Output: Format Of The xyz Crystal Files Created by the ACSD Program

The xyz files that are created for each crystal by the ACSD program have been formatted to include as much useful information about the crystal as possible. An example of an xyz file created for ABALIZ is shown below:

The beginning of the crystal file created for CCDC ID: ABALIZ. Note that the full BondProperties is not been given in this example. See the end of this page for an example of ABALIZ that includes BondProperties.

1392
Lattice="17.2333 0.0 0.0 0.0 24.895400000000002 0.0 0.0 0.0 29.6704" Properties=species:S:1:pos:R:3:initial_charges:R:1:MoleculeList:I:1:is_H_acceptor:L:1:is_H_donor:L:1:involved_in_no_of_rings:I:1:is_spiro_atom:L:1:hybridisation:S:1:NeighboursList:S:1 CrystalSymmetryOperations="x,y,z -x+0.5,y,z+0.5 x+0.5,-y+0.5,z x,y+0.5,-z+0.5 -x,-y,-z x+0.5,-y,-z+0.5 -x+0.5,y+0.5,-z -x,-y+0.5,z+0.5" SameMoleculesDueToCrystalSymmetry="1:[4,7,10,13,16,19,22],2:[5,8,11,14,17,20,23],3:[6,9,12,15,18,21,24]" SolventsList="2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24" BondProperties=... pbc="T T T"
C        1.96097721       3.53913006       5.63144192       0.00000000        1  F  F        3  F sp2 1,5,6
C        2.43041230       2.92745009       4.45649408       0.00000000        1  F  F        3  F sp2 0,2,10
C        3.67930955       2.26946466       4.44462592       0.00000000        1  F  F        3  F sp2 1,3,14
...

The format for this xyz file is given as follows:

First Line

The number of atoms in the full unit cell of the crystal.

Second Line

Various informaton can be given here, including:

• Lattice: This is the lattice parameters, which are the vectors that describe the unit cell for this crystal.
• Properties: This is the format of the information given in the lines following the second line. In this example, the format is given as the element of the atom, the x, y, and z cartesian positions of the atom, the charge of the atom (given as initial_charges), MoleculeList is the index of the molecule that atom is apart of in the crystal, and NeighboursList are the atoms that are bonded to this atom in the molecule (in the crystal).
• CrystalSymmetryOperations: These are the crystal spacegroup symmetry operations for this crystal.
• SameMoleculesDueToCrystalSymmetry: This identifies which molecules are identical to other molecules in the crystal based on the crystal spacegroup symmetry operations, given by SymOpts. This list is given by → unique molecule: [list of equivalent molecules based on crystal symmetry]. If there are no equivalent molecules, no list will be given, but the unique molecule name will be given in SameMoleculesDueToCrystalSymmetry as → unique molecule:,.
• SolventsList: This indicates the molecules in the crystal that have been identified as a solvent.
• BondProperties: This contains all the properties about the bonds between atoms in the crystal. See XXX for more details.
• pbc: Periodic Boundary Conditions in the unit cell vector directions. This should be set to "T T T", as our crystals should be continuous in all directions.

BondProperties Features

The following information may be given for BondProperties:

• bond_type_from_sybyl_type: This is the Sybyl type for the bond. Click here under the Bonds title for more information about this variable.
• involved_in_no_of_rings: This is the number of rings that this bond is involved in (can be 0, 1, or 2).
• is_cyclic: Is the bond involved in a cyclic bonding scheme, like a bond in a benzene, cyclohexane, or heme in a ring system.
• bond_type: This is the type of bond this is, either a single, double, triple, or aromatic bond.
• is_conjugated: Is the bond involved in a conjugated system. This will be true if the bond type is double, triple, or aromatic.

Third Line Onwards

All the atoms given in these lines are for every atom in the crystal unit cell, including the positions of all the symmetrically equivalent molecules. ... is the rest of the atoms in this crystal.

Each line from the third line onwards describes each atom in the crystal. This is given by the Properties component of the second line. This will include:

• species: This is the element of the atom.
• pos: This is the x, y, and z coordinates of the atom.
• initial_charges: This is the formal charge of the atom. While this is given as a decimal, it will be an integer value.

Other variables that may be included are:

• involved_in_no_of_rings: This is the number of rings that this bond is involved in.
• hybridisation: This is the hybridisation of the atom. This can be either sp, sp2, sp3, or -.
• is_H_donor: This indicates if the atom is a hydrogen-bond donor.
• is_H_acceptor: This indicates if the atom is a hydrogen-bond acceptor.
• is_spiro_atom: This indicates if the atom is a spiro atom. Click here for more information about sprio atoms.
• MoleculeList: This indicates the name/number/index of the molecule this atoms is apart of.
• NeighboursList: This lists the indices of all the atoms that are bonded to this atom.

Example of BondProperties

The beginning of the crystal file created for CCDC ID: ABALIZ. This example includes BondProperties.

1392
Lattice="17.2333 0.0 0.0 0.0 24.895400000000002 0.0 0.0 0.0 29.6704" Properties=species:S:1:pos:R:3:initial_charges:R:1:MoleculeList:I:1:is_H_acceptor:L:1:is_H_donor:L:1:involved_in_no_of_rings:I:1:is_spiro_atom:L:1:hybridisation:S:1:NeighboursList:S:1 CrystalSymmetryOperations="x,y,z -x+0.5,y,z+0.5 x+0.5,-y+0.5,z x,y+0.5,-z+0.5 -x,-y,-z x+0.5,-y,-z+0.5 -x+0.5,y+0.5,-z -x,-y+0.5,z+0.5" SameMoleculesDueToCrystalSymmetry="1:[4,7,10,13,16,19,22],2:[5,8,11,14,17,20,23],3:[6,9,12,15,18,21,24]" SolventsList="2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24" BondProperties="{'is_cyclic': [((0, 1), True), ((0, 5), True), ((0, 6), True), ((1, 2), True), ((1, 10), True), ((2, 3), True), ((2, 14), True), ((3, 4), True), ((3, 18), True), ((4, 5), True), ((4, 22), True), ((5, 27), True), ((6, 7), True), ((6, 9), True), ((7, 31), True), ((7, 38), True), ((8, 32), False), ((8, 38), True), ((8, 39), True), ((9, 11), True), ((9, 39), True), ((10, 11), True), ((10, 13), True), ((11, 40), True), ((12, 33), False), ((12, 40), True), ((12, 41), True), ((13, 15), True), ((13, 41), True), ((14, 15), True), ((14, 17), True), ((15, 42), True), ((16, 34), False), ((16, 42), True), ((16, 43), True), ((17, 19), True), ((17, 43), True), ((18, 19), True), ((18, 21), True), ((19, 44), True), ((20, 35), False), ((20, 44), True), ((20, 45), True), ((21, 23), True), ((21, 45), True), ((22, 23), True), ((22, 26), True), ((23, 24), True), ((24, 36), False), ((24, 46), True), ((25, 26), True), ((25, 46), True), ((25, 49), True), ((26, 28), True), ((27, 28), True), ((27, 31), True), ((28, 29), True), ((29, 47), True), ((29, 48), True), ((30, 31), True), ((30, 37), False), ((30, 47), True), ((32, 62), False), ((32, 66), False), ((32, 70), False), ((33, 74), False), ((33, 78), False), ((33, 82), False), ((34, 86), False), ((34, 90), False), ((34, 94), False), ((35, 98), False), ((35, 102), False), ((35, 106), False), ((36, 110), False), ((36, 114), False), ((36, 118), False), ((37, 122), False), ((37, 126), False), ((37, 130), False), ((38, 50), False), ((39, 51), False), ((40, 52), False), ((41, 53), False), ((42, 54), False), ((43, 55), False), ((44, 56), False), ((45, 57), False), ((46, 58), False), ((47, 59), False), ((48, 49), True), ((48, 60), False), ((49, 61), False), ((62, 63), False), ((62, 64), False), ((62, 65), False), ((66, 67), False), ((66, 68), False), ((66, 69), False), ((70, 71), False), ((70, 72), False), ((70, 73), False), ((74, 75), False), ((74, 76), False), ((74, 77), False), ((78, 79), False), ((78, 80), False), ((78, 81), False), ((82, 83), False), ((82, 84), False), ((82, 85), False), ((86, 87), False), ((86, 88), False), ((86, 89), False), ((90, 91), False), ((90, 92), False), ((90, 93), False), ((94, 95), False), ((94, 96), False), ((94, 97), False), ((98, 99), False), ((98, 100), False), ((98, 101), False), ((102, 103), False), ((102, 104), False), ((102, 105), False), ((106, 107), False), ((106, 108), False), ((106, 109), False), ((110, 111), False), ((110, 112), False), ((110, 113), False), ((114, 115), False), ((114, 116), False), ((114, 117), False), ((118, 119), False), ((118, 120), False), ((118, 121), False), ((122, 123), False), ((122, 124), False), ((122, 125), False), ((126, 127), False), ((126, 128), False), ((126, 129), False), ((130, 131), False), ((130, 132), False), ((130, 133), False), ((134, 135), False), ((134, 136), False), ((134, 137), False), ((134, 138), False), ((138, 139), False), ((138, 140), False), ((138, 141), False), ((141, 142), False), ((141, 143), False), ((141, 144), False), ((144, 145), False), ((144, 146), False), ((144, 147), False), ((147, 148), False), ((147, 149), False), ((147, 150), False), ((150, 151), False), ((150, 152), False), ((150, 153), False), ((154, 155), False), ((154, 156), False), ((154, 157), False), ((154, 158), False), ((158, 159), False), ((158, 160), False), ((158, 161), False), ((161, 162), False), ((161, 163), False), ((161, 164), False), ((164, 165), False), ((164, 166), False), ((164, 167), False), ((167, 168), False), ((167, 169), False), ((167, 170), False), ((170, 171), False), ((170, 172), False), ((170, 173), False), ((174, 175), True), ((174, 179), True), ((174, 180), True), ((175, 176), True), ((175, 184), True), ((176, 177), True), ((176, 188), True), ((177, 178), True), ((177, 192), True), ((178, 179), True), ((178, 196), True), ((179, 201), True), ((180, 181), True), ((180, 183), True), ((181, 205), True), ((181, 212), True), ((182, 206), False), ((182, 212), True), ((182, 213), True), ((183, 185), True), ((183, 213), True), ((184, 185), True), ((184, 187), True), ((185, 214), True), ((186, 207), False), ((186, 214), True), ((186, 215), True), ((187, 189), True), ((187, 215), True), ((188, 189), True), ((188, 191), True), ((189, 216), True), ((190, 208), False), ((190, 216), True), ((190, 217), True), ((191, 193), True), ((191, 217), True), ((192, 193), True), ((192, 195), True), ((193, 218), True), ((194, 209), False), ((194, 218), True), ((194, 219), True), ((195, 197), True), ((195, 219), True), ((196, 197), True), ((196, 200), True), ((197, 198), True), ((198, 210), False), ((198, 220), True), ((199, 200), True), ((199, 220), True), ((199, 223), True), ((200, 202), True), ((201, 202), True), ((201, 205), True), ((202, 203), True), ((203, 221), True), ((203, 222), True), ((204, 205), True), ((204, 211), False), ((204, 221), True), ((206, 236), False), ((206, 240), False), ((206, 244), False), ((207, 248), False), ((207, 252), False), ((207, 256), False), ((208, 260), False), ((208, 264), False), ((208, 268), False), ((209, 272), False), ((209, 276), False), ((209, 280), False), ((210, 284), False), ((210, 288), False), ((210, 292), False), ((211, 296), False), ((211, 300), False), ((211, 304), False), ((212, 224), False), ((213, 225), False), ((214, 226), False), ((215, 227), False), ((216, 228), False), ((217, 229), False), ((218, 230), False), ((219, 231), False), ((220, 232), False), ((221, 233), False), ((222, 223), True), ((222, 234), False), ((223, 235), False), ((236, 237), False), ((236, 238), False), ((236, 239), False), ((240, 241), False), ((240, 242), False), ((240, 243), False), ((244, 245), False), ((244, 246), False), ((244, 247), False), ((248, 249), False), ((248, 250), False), ((248, 251), False), ((252, 253), False), ((252, 254), False), ((252, 255), False), ((256, 257), False), ((256, 258), False), ((256, 259), False), ((260, 261), False), ((260, 262), False), ((260, 263), False), ((264, 265), False), ((264, 266), False), ((264, 267), False), ((268, 269), False), ((268, 270), False), ((268, 271), False), ((272, 273), False), ((272, 274), False), ((272, 275), False), ((276, 277), False), ((276, 278), False), ((276, 279), False), ((280, 281), False), ((280, 282), False), ((280, 283), False), ((284, 285), False), ((284, 286), False), ((284, 287), False), ((288, 289), False), ((288, 290), False), ((288, 291), False), ((292, 293), False), ((292, 294), False), ((292, 295), False), ((296, 297), False), ((296, 298), False), ((296, 299), False), ((300, 301), False), ((300, 302), False), ((300, 303), False), ((304, 305), False), ((304, 306), False), ((304, 307), False), ((308, 309), False), ((308, 310), False), ((308, 311), False), ((308, 312), False), ((312, 313), False), ((312, 314), False), ((312, 315), False), ((315, 316), False), ((315, 317), False), ((315, 318), False), ((318, 319), False), ((318, 320), False), ((318, 321), False), ((321, 322), False), ((321, 323), False), ((321, 324), False), ((324, 325), False), ((324, 326), False), ((324, 327), False), ((328, 329), False), ((328, 330), False), ((328, 331), False), ((328, 332), False), ((332, 333), False), ((332, 334), False), ((332, 335), False), ((335, 336), False), ((335, 337), False), ((335, 338), False), ((338, 339), False), ((338, 340), False), ((338, 341), False), ((341, 342), False), ((341, 343), False), ((341, 344), False), ((344, 345), False), ((344, 346), False), ((344, 347), False), ((348, 349), True), ((348, 353), True), ((348, 354), True), ((349, 350), True), ((349, 358), True), ((350, 351), True), ((350, 362), True), ((351, 352), True), ((351, 366), True), ((352, 353), True), ((352, 370), True), ((353, 375), True), ((354, 355), True), ((354, 357), True), ((355, 379), True), ((355, 386), True), ((356, 380), False), ((356, 386), True), ((356, 387), True), ((357, 359), True), ((357, 387), True), ((358, 359), True), ((358, 361), True), ((359, 388), True), ((360, 381), False), ((360, 388), True), ((360, 389), True), ((361, 363), True), ((361, 389), True), ((362, 363), True), ((362, 365), True), ((363, 390), True), ((364, 382), False), ((364, 390), True), ((364, 391), True), ((365, 367), True), ((365, 391), True), ((366, 367), True), ((366, 369), True), ((367, 392), True), ((368, 383), False), ((368, 392), True), ((368, 393), True), ((369, 371), True), ((369, 393), True), ((370, 371), True), ((370, 374), True), ((371, 372), True), ((372, 384), False), ((372, 394), True), ((373, 374), True), ((373, 394), True), ((373, 397), True), ((374, 376), True), ((375, 376), True), ((375, 379), True), ((376, 377), True), ((377, 395), True), ((377, 396), True), ((378, 379), True), ((378, 385), False), ((378, 395), True), ((380, 410), False), ((380, 414), False), ((380, 418), False), ((381, 422), False), ((381, 426), False), ((381, 430), False), ((382, 434), False), ((382, 438), False), ((382, 442), False), ((383, 446), False), ((383, 450), False), ((383, 454), False), ((384, 458), False), ((384, 462), False), ((384, 466), False), ((385, 470), False), ((385, 474), False), ((385, 478), False), ((386, 398), False), ((387, 399), False), ((388, 400), False), ((389, 401), False), ((390, 402), False), ((391, 403), False), ((392, 404), False), ((393, 405), False), ((394, 406), False), ((395, 407), False), ((396, 397), True), ((396, 408), False), ((397, 409), False), ((410, 411), False), ((410, 412), False), ((410, 413), False), ((414, 415), False), ((414, 416), False), ((414, 417), False), ((418, 419), False), ((418, 420), False), ((418, 421), False), ((422, 423), False), ((422, 424), False), ((422, 425), False), ((426, 427), False), ((426, 428), False), ((426, 429), False), ((430, 431), False), ((430, 432), False), ((430, 433), False), ((434, 435), False), ((434, 436), False), ((434, 437), False), ((438, 439), False), ((438, 440), False), ((438, 441), False), ((442, 443), False), ((442, 444), False), ((442, 445), False), ((446, 447), False), ((446, 448), False), ((446, 449), False), ((450, 451), False), ((450, 452), False), ((450, 453), False), ((454, 455), False), ((454, 456), False), ((454, 457), False), ((458, 459), False), ((458, 460), False), ((458, 461), False), ((462, 463), False), ((462, 464), False), ((462, 465), False), ((466, 467), False), ((466, 468), False), ((466, 469), False), ((470, 471), False), ((470, 472), False), ((470, 473), False), ((474, 475), False), ((474, 476), False), ((474, 477), False), ((478, 479), False), ((478, 480), False), ((478, 481), False), ((482, 483), False), ((482, 484), False), ((482, 485), False), ((482, 486), False), ((486, 487), False), ((486, 488), False), ((486, 489), False), ((489, 490), False), ((489, 491), False), ((489, 492), False), ((492, 493), False), ((492, 494), False), ((492, 495), False), ((495, 496), False), ((495, 497), False), ((495, 498), False), ((498, 499), False), ((498, 500), False), ((498, 501), False), ((502, 503), False), ((502, 504), False), ((502, 505), False), ((502, 506), False), ((506, 507), False), ((506, 508), False), ((506, 509), False), ((509, 510), False), ((509, 511), False), ((509, 512), False), ((512, 513), False), ((512, 514), False), ((512, 515), False), ((515, 516), False), ((515, 517), False), ((515, 518), False), ((518, 519), False), ((518, 520), False), ((518, 521), False), ((522, 523), True), ((522, 527), True), ((522, 528), True), ((523, 524), True), ((523, 532), True), ((524, 525), True), ((524, 536), True), ((525, 526), True), ((525, 540), True), ((526, 527), True), ((526, 544), True), ((527, 549), True), ((528, 529), True), ((528, 531), True), ((529, 553), True), ((529, 560), True), ((530, 554), False), ((530, 560), True), ((530, 561), True), ((531, 533), True), ((531, 561), True), ((532, 533), True), ((532, 535), True), ((533, 562), True), ((534, 555), False), ((534, 562), True), ((534, 563), True), ((535, 537), True), ((535, 563), True), ((536, 537), True), ((536, 539), True), ((537, 564), True), ((538, 556), False), ((538, 564), True), ((538, 565), True), ((539, 541), True), ((539, 565), True), ((540, 541), True), ((540, 543), True), ((541, 566), True), ((542, 557), False), ((542, 566), True), ((542, 567), True), ((543, 545), True), ((543, 567), True), ((544, 545), True), ((544, 548), True), ((545, 546), True), ((546, 558), False), ((546, 568), True), ((547, 548), True), ((547, 568), True), ((547, 571), True), ((548, 550), True), ((549, 550), True), ((549, 553), True), ((550, 551), True), ((551, 569), True), ((551, 570), 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602), False), ((600, 603), False), ((604, 605), False), ((604, 606), False), ((604, 607), False), ((608, 609), False), ((608, 610), False), ((608, 611), False), ((612, 613), False), ((612, 614), False), ((612, 615), False), ((616, 617), False), ((616, 618), False), ((616, 619), False), ((620, 621), False), ((620, 622), False), ((620, 623), False), ((624, 625), False), ((624, 626), False), ((624, 627), False), ((628, 629), False), ((628, 630), False), ((628, 631), False), ((632, 633), False), ((632, 634), False), ((632, 635), False), ((636, 637), False), ((636, 638), False), ((636, 639), False), ((640, 641), False), ((640, 642), False), ((640, 643), False), ((644, 645), False), ((644, 646), False), ((644, 647), False), ((648, 649), False), ((648, 650), False), ((648, 651), False), ((652, 653), False), ((652, 654), False), ((652, 655), False), ((656, 657), False), ((656, 658), False), ((656, 659), False), ((656, 660), False), ((660, 661), False), ((660, 662), False), ((660, 663), False), ((663, 664), False), ((663, 665), False), ((663, 666), False), ((666, 667), False), ((666, 668), False), ((666, 669), False), ((669, 670), False), ((669, 671), False), ((669, 672), False), ((672, 673), False), ((672, 674), False), ((672, 675), False), ((676, 677), False), ((676, 678), False), ((676, 679), False), ((676, 680), False), ((680, 681), False), ((680, 682), False), ((680, 683), False), ((683, 684), False), ((683, 685), False), ((683, 686), False), ((686, 687), False), ((686, 688), False), ((686, 689), False), ((689, 690), False), ((689, 691), False), ((689, 692), False), ((692, 693), False), ((692, 694), False), ((692, 695), False), ((696, 697), True), ((696, 701), True), ((696, 702), True), ((697, 698), True), ((697, 706), True), ((698, 699), True), ((698, 710), True), ((699, 700), True), ((699, 714), True), ((700, 701), True), ((700, 718), True), ((701, 723), True), ((702, 703), True), ((702, 705), True), ((703, 727), True), ((703, 734), True), ((704, 728), False), ((704, 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((907, 1000), 0), ((908, 920), 0), ((909, 921), 0), ((910, 922), 0), ((911, 923), 0), ((912, 924), 0), ((913, 925), 0), ((914, 926), 0), ((915, 927), 0), ((916, 928), 0), ((917, 929), 0), ((918, 919), 1), ((918, 930), 0), ((919, 931), 0), ((932, 933), 0), ((932, 934), 0), ((932, 935), 0), ((936, 937), 0), ((936, 938), 0), ((936, 939), 0), ((940, 941), 0), ((940, 942), 0), ((940, 943), 0), ((944, 945), 0), ((944, 946), 0), ((944, 947), 0), ((948, 949), 0), ((948, 950), 0), ((948, 951), 0), ((952, 953), 0), ((952, 954), 0), ((952, 955), 0), ((956, 957), 0), ((956, 958), 0), ((956, 959), 0), ((960, 961), 0), ((960, 962), 0), ((960, 963), 0), ((964, 965), 0), ((964, 966), 0), ((964, 967), 0), ((968, 969), 0), ((968, 970), 0), ((968, 971), 0), ((972, 973), 0), ((972, 974), 0), ((972, 975), 0), ((976, 977), 0), ((976, 978), 0), ((976, 979), 0), ((980, 981), 0), ((980, 982), 0), ((980, 983), 0), ((984, 985), 0), ((984, 986), 0), ((984, 987), 0), ((988, 989), 0), ((988, 990), 0), ((988, 991), 0), ((992, 993), 0), ((992, 994), 0), ((992, 995), 0), ((996, 997), 0), ((996, 998), 0), ((996, 999), 0), ((1000, 1001), 0), ((1000, 1002), 0), ((1000, 1003), 0), ((1004, 1005), 0), ((1004, 1006), 0), ((1004, 1007), 0), ((1004, 1008), 0), ((1008, 1009), 0), ((1008, 1010), 0), ((1008, 1011), 0), ((1011, 1012), 0), ((1011, 1013), 0), ((1011, 1014), 0), ((1014, 1015), 0), ((1014, 1016), 0), ((1014, 1017), 0), ((1017, 1018), 0), ((1017, 1019), 0), ((1017, 1020), 0), ((1020, 1021), 0), ((1020, 1022), 0), ((1020, 1023), 0), ((1024, 1025), 0), ((1024, 1026), 0), ((1024, 1027), 0), ((1024, 1028), 0), ((1028, 1029), 0), ((1028, 1030), 0), ((1028, 1031), 0), ((1031, 1032), 0), ((1031, 1033), 0), ((1031, 1034), 0), ((1034, 1035), 0), ((1034, 1036), 0), ((1034, 1037), 0), ((1037, 1038), 0), ((1037, 1039), 0), ((1037, 1040), 0), ((1040, 1041), 0), ((1040, 1042), 0), ((1040, 1043), 0), ((1044, 1045), 2), ((1044, 1049), 2), ((1044, 1050), 2), ((1045, 1046), 2), ((1045, 1054), 2), ((1046, 1047), 2), ((1046, 1058), 2), ((1047, 1048), 2), ((1047, 1062), 2), ((1048, 1049), 2), ((1048, 1066), 2), ((1049, 1071), 2), ((1050, 1051), 2), ((1050, 1053), 2), ((1051, 1075), 1), ((1051, 1082), 1), ((1052, 1076), 0), ((1052, 1082), 1), ((1052, 1083), 1), ((1053, 1055), 1), ((1053, 1083), 1), ((1054, 1055), 2), ((1054, 1057), 2), ((1055, 1084), 1), ((1056, 1077), 0), ((1056, 1084), 1), ((1056, 1085), 1), ((1057, 1059), 1), ((1057, 1085), 1), ((1058, 1059), 2), ((1058, 1061), 2), ((1059, 1086), 1), ((1060, 1078), 0), ((1060, 1086), 1), ((1060, 1087), 1), ((1061, 1063), 1), ((1061, 1087), 1), ((1062, 1063), 2), ((1062, 1065), 2), ((1063, 1088), 1), ((1064, 1079), 0), ((1064, 1088), 1), ((1064, 1089), 1), ((1065, 1067), 1), ((1065, 1089), 1), ((1066, 1067), 2), ((1066, 1070), 2), ((1067, 1068), 1), ((1068, 1080), 0), ((1068, 1090), 1), ((1069, 1070), 2), ((1069, 1090), 1), ((1069, 1093), 1), ((1070, 1072), 2), ((1071, 1072), 2), ((1071, 1075), 2), ((1072, 1073), 2), ((1073, 1091), 1), ((1073, 1092), 1), ((1074, 1075), 1), ((1074, 1081), 0), ((1074, 1091), 1), ((1076, 1106), 0), ((1076, 1110), 0), ((1076, 1114), 0), ((1077, 1118), 0), ((1077, 1122), 0), ((1077, 1126), 0), ((1078, 1130), 0), ((1078, 1134), 0), ((1078, 1138), 0), ((1079, 1142), 0), ((1079, 1146), 0), ((1079, 1150), 0), ((1080, 1154), 0), ((1080, 1158), 0), ((1080, 1162), 0), ((1081, 1166), 0), ((1081, 1170), 0), ((1081, 1174), 0), ((1082, 1094), 0), ((1083, 1095), 0), ((1084, 1096), 0), ((1085, 1097), 0), ((1086, 1098), 0), ((1087, 1099), 0), ((1088, 1100), 0), ((1089, 1101), 0), ((1090, 1102), 0), ((1091, 1103), 0), ((1092, 1093), 1), ((1092, 1104), 0), ((1093, 1105), 0), ((1106, 1107), 0), ((1106, 1108), 0), ((1106, 1109), 0), ((1110, 1111), 0), ((1110, 1112), 0), ((1110, 1113), 0), ((1114, 1115), 0), ((1114, 1116), 0), ((1114, 1117), 0), ((1118, 1119), 0), ((1118, 1120), 0), ((1118, 1121), 0), ((1122, 1123), 0), ((1122, 1124), 0), ((1122, 1125), 0), ((1126, 1127), 0), ((1126, 1128), 0), ((1126, 1129), 0), ((1130, 1131), 0), ((1130, 1132), 0), ((1130, 1133), 0), ((1134, 1135), 0), ((1134, 1136), 0), ((1134, 1137), 0), ((1138, 1139), 0), ((1138, 1140), 0), ((1138, 1141), 0), ((1142, 1143), 0), ((1142, 1144), 0), ((1142, 1145), 0), ((1146, 1147), 0), ((1146, 1148), 0), ((1146, 1149), 0), ((1150, 1151), 0), ((1150, 1152), 0), ((1150, 1153), 0), ((1154, 1155), 0), ((1154, 1156), 0), ((1154, 1157), 0), ((1158, 1159), 0), ((1158, 1160), 0), ((1158, 1161), 0), ((1162, 1163), 0), ((1162, 1164), 0), ((1162, 1165), 0), ((1166, 1167), 0), ((1166, 1168), 0), ((1166, 1169), 0), ((1170, 1171), 0), ((1170, 1172), 0), ((1170, 1173), 0), ((1174, 1175), 0), ((1174, 1176), 0), ((1174, 1177), 0), ((1178, 1179), 0), ((1178, 1180), 0), ((1178, 1181), 0), ((1178, 1182), 0), ((1182, 1183), 0), ((1182, 1184), 0), ((1182, 1185), 0), ((1185, 1186), 0), ((1185, 1187), 0), ((1185, 1188), 0), ((1188, 1189), 0), ((1188, 1190), 0), ((1188, 1191), 0), ((1191, 1192), 0), ((1191, 1193), 0), ((1191, 1194), 0), ((1194, 1195), 0), ((1194, 1196), 0), ((1194, 1197), 0), ((1198, 1199), 0), ((1198, 1200), 0), ((1198, 1201), 0), ((1198, 1202), 0), ((1202, 1203), 0), ((1202, 1204), 0), ((1202, 1205), 0), ((1205, 1206), 0), ((1205, 1207), 0), ((1205, 1208), 0), ((1208, 1209), 0), ((1208, 1210), 0), ((1208, 1211), 0), ((1211, 1212), 0), ((1211, 1213), 0), ((1211, 1214), 0), ((1214, 1215), 0), ((1214, 1216), 0), ((1214, 1217), 0), ((1218, 1219), 2), ((1218, 1223), 2), ((1218, 1224), 2), ((1219, 1220), 2), ((1219, 1228), 2), ((1220, 1221), 2), ((1220, 1232), 2), ((1221, 1222), 2), ((1221, 1236), 2), ((1222, 1223), 2), ((1222, 1240), 2), ((1223, 1245), 2), ((1224, 1225), 2), ((1224, 1227), 2), ((1225, 1249), 1), ((1225, 1256), 1), ((1226, 1250), 0), ((1226, 1256), 1), ((1226, 1257), 1), ((1227, 1229), 1), ((1227, 1257), 1), ((1228, 1229), 2), ((1228, 1231), 2), ((1229, 1258), 1), ((1230, 1251), 0), ((1230, 1258), 1), ((1230, 1259), 1), ((1231, 1233), 1), ((1231, 1259), 1), ((1232, 1233), 2), ((1232, 1235), 2), ((1233, 1260), 1), ((1234, 1252), 0), ((1234, 1260), 1), ((1234, 1261), 1), ((1235, 1237), 1), ((1235, 1261), 1), ((1236, 1237), 2), ((1236, 1239), 2), ((1237, 1262), 1), ((1238, 1253), 0), ((1238, 1262), 1), ((1238, 1263), 1), ((1239, 1241), 1), ((1239, 1263), 1), ((1240, 1241), 2), ((1240, 1244), 2), ((1241, 1242), 1), ((1242, 1254), 0), ((1242, 1264), 1), ((1243, 1244), 2), ((1243, 1264), 1), ((1243, 1267), 1), ((1244, 1246), 2), ((1245, 1246), 2), ((1245, 1249), 2), ((1246, 1247), 2), ((1247, 1265), 1), ((1247, 1266), 1), ((1248, 1249), 1), ((1248, 1255), 0), ((1248, 1265), 1), ((1250, 1280), 0), ((1250, 1284), 0), ((1250, 1288), 0), ((1251, 1292), 0), ((1251, 1296), 0), ((1251, 1300), 0), ((1252, 1304), 0), ((1252, 1308), 0), ((1252, 1312), 0), ((1253, 1316), 0), ((1253, 1320), 0), ((1253, 1324), 0), ((1254, 1328), 0), ((1254, 1332), 0), ((1254, 1336), 0), ((1255, 1340), 0), ((1255, 1344), 0), ((1255, 1348), 0), ((1256, 1268), 0), ((1257, 1269), 0), ((1258, 1270), 0), ((1259, 1271), 0), ((1260, 1272), 0), ((1261, 1273), 0), ((1262, 1274), 0), ((1263, 1275), 0), ((1264, 1276), 0), ((1265, 1277), 0), ((1266, 1267), 1), ((1266, 1278), 0), ((1267, 1279), 0), ((1280, 1281), 0), ((1280, 1282), 0), ((1280, 1283), 0), ((1284, 1285), 0), ((1284, 1286), 0), ((1284, 1287), 0), ((1288, 1289), 0), ((1288, 1290), 0), ((1288, 1291), 0), ((1292, 1293), 0), ((1292, 1294), 0), ((1292, 1295), 0), ((1296, 1297), 0), ((1296, 1298), 0), ((1296, 1299), 0), ((1300, 1301), 0), ((1300, 1302), 0), ((1300, 1303), 0), ((1304, 1305), 0), ((1304, 1306), 0), ((1304, 1307), 0), ((1308, 1309), 0), ((1308, 1310), 0), ((1308, 1311), 0), ((1312, 1313), 0), ((1312, 1314), 0), ((1312, 1315), 0), ((1316, 1317), 0), ((1316, 1318), 0), ((1316, 1319), 0), ((1320, 1321), 0), ((1320, 1322), 0), ((1320, 1323), 0), ((1324, 1325), 0), ((1324, 1326), 0), ((1324, 1327), 0), ((1328, 1329), 0), ((1328, 1330), 0), ((1328, 1331), 0), ((1332, 1333), 0), ((1332, 1334), 0), ((1332, 1335), 0), ((1336, 1337), 0), ((1336, 1338), 0), ((1336, 1339), 0), ((1340, 1341), 0), ((1340, 1342), 0), ((1340, 1343), 0), ((1344, 1345), 0), ((1344, 1346), 0), ((1344, 1347), 0), ((1348, 1349), 0), ((1348, 1350), 0), ((1348, 1351), 0), ((1352, 1353), 0), ((1352, 1354), 0), ((1352, 1355), 0), ((1352, 1356), 0), ((1356, 1357), 0), ((1356, 1358), 0), ((1356, 1359), 0), ((1359, 1360), 0), ((1359, 1361), 0), ((1359, 1362), 0), ((1362, 1363), 0), ((1362, 1364), 0), ((1362, 1365), 0), ((1365, 1366), 0), ((1365, 1367), 0), ((1365, 1368), 0), ((1368, 1369), 0), ((1368, 1370), 0), ((1368, 1371), 0), ((1372, 1373), 0), ((1372, 1374), 0), ((1372, 1375), 0), ((1372, 1376), 0), ((1376, 1377), 0), ((1376, 1378), 0), ((1376, 1379), 0), ((1379, 1380), 0), ((1379, 1381), 0), ((1379, 1382), 0), ((1382, 1383), 0), ((1382, 1384), 0), ((1382, 1385), 0), ((1385, 1386), 0), ((1385, 1387), 0), ((1385, 1388), 0), ((1388, 1389), 0), ((1388, 1390), 0), ((1388, 1391), 0)]}" pbc="T T T"
C        1.96097721       3.53913006       5.63144192       0.00000000        1  F  F        3  F sp2 1,5,6
C        2.43041230       2.92745009       4.45649408       0.00000000        1  F  F        3  F sp2 0,2,10
C        3.67930955       2.26946466       4.44462592       0.00000000        1  F  F        3  F sp2 1,3,14
...

Full Example of Crystal xyz file

Full example of a crystal xyz file for CCDC ID: ABALIZ

1392
Lattice="17.2333 0.0 0.0 0.0 24.895400000000002 0.0 0.0 0.0 29.6704" Properties=species:S:1:pos:R:3:initial_charges:R:1:MoleculeList:I:1:is_H_acceptor:L:1:is_H_donor:L:1:involved_in_no_of_rings:I:1:is_spiro_atom:L:1:hybridisation:S:1:NeighboursList:S:1 CrystalSymmetryOperations="x,y,z -x+0.5,y,z+0.5 x+0.5,-y+0.5,z x,y+0.5,-z+0.5 -x,-y,-z x+0.5,-y,-z+0.5 -x+0.5,y+0.5,-z -x,-y+0.5,z+0.5" SameMoleculesDueToCrystalSymmetry="1:[4,7,10,13,16,19,22],2:[5,8,11,14,17,20,23],3:[6,9,12,15,18,21,24]" SolventsList="2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24" BondProperties="{'is_cyclic': [((0, 1), True), ((0, 5), True), ((0, 6), True), ((1, 2), True), ((1, 10), True), ((2, 3), True), ((2, 14), True), ((3, 4), True), ((3, 18), True), ((4, 5), True), ((4, 22), True), ((5, 27), True), ((6, 7), True), ((6, 9), True), ((7, 31), True), ((7, 38), True), ((8, 32), False), ((8, 38), True), ((8, 39), True), ((9, 11), True), ((9, 39), True), ((10, 11), True), ((10, 13), True), ((11, 40), True), ((12, 33), False), ((12, 40), True), ((12, 41), True), ((13, 15), True), ((13, 41), True), ((14, 15), True), ((14, 17), True), ((15, 42), True), ((16, 34), False), ((16, 42), True), ((16, 43), True), ((17, 19), True), ((17, 43), True), ((18, 19), True), ((18, 21), True), ((19, 44), True), ((20, 35), False), ((20, 44), True), ((20, 45), True), ((21, 23), True), ((21, 45), True), ((22, 23), True), ((22, 26), True), ((23, 24), True), ((24, 36), False), ((24, 46), True), ((25, 26), True), ((25, 46), True), ((25, 49), True), ((26, 28), True), ((27, 28), True), ((27, 31), True), ((28, 29), True), ((29, 47), True), ((29, 48), True), ((30, 31), True), ((30, 37), False), ((30, 47), True), ((32, 62), False), ((32, 66), False), ((32, 70), False), ((33, 74), False), ((33, 78), False), ((33, 82), False), ((34, 86), False), ((34, 90), False), ((34, 94), False), ((35, 98), False), ((35, 102), False), ((35, 106), False), ((36, 110), False), ((36, 114), False), ((36, 118), False), ((37, 122), False), ((37, 126), 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((1130, 1131), 0), ((1130, 1132), 0), ((1130, 1133), 0), ((1134, 1135), 0), ((1134, 1136), 0), ((1134, 1137), 0), ((1138, 1139), 0), ((1138, 1140), 0), ((1138, 1141), 0), ((1142, 1143), 0), ((1142, 1144), 0), ((1142, 1145), 0), ((1146, 1147), 0), ((1146, 1148), 0), ((1146, 1149), 0), ((1150, 1151), 0), ((1150, 1152), 0), ((1150, 1153), 0), ((1154, 1155), 0), ((1154, 1156), 0), ((1154, 1157), 0), ((1158, 1159), 0), ((1158, 1160), 0), ((1158, 1161), 0), ((1162, 1163), 0), ((1162, 1164), 0), ((1162, 1165), 0), ((1166, 1167), 0), ((1166, 1168), 0), ((1166, 1169), 0), ((1170, 1171), 0), ((1170, 1172), 0), ((1170, 1173), 0), ((1174, 1175), 0), ((1174, 1176), 0), ((1174, 1177), 0), ((1178, 1179), 0), ((1178, 1180), 0), ((1178, 1181), 0), ((1178, 1182), 0), ((1182, 1183), 0), ((1182, 1184), 0), ((1182, 1185), 0), ((1185, 1186), 0), ((1185, 1187), 0), ((1185, 1188), 0), ((1188, 1189), 0), ((1188, 1190), 0), ((1188, 1191), 0), ((1191, 1192), 0), ((1191, 1193), 0), ((1191, 1194), 0), ((1194, 1195), 0), ((1194, 1196), 0), ((1194, 1197), 0), ((1198, 1199), 0), ((1198, 1200), 0), ((1198, 1201), 0), ((1198, 1202), 0), ((1202, 1203), 0), ((1202, 1204), 0), ((1202, 1205), 0), ((1205, 1206), 0), ((1205, 1207), 0), ((1205, 1208), 0), ((1208, 1209), 0), ((1208, 1210), 0), ((1208, 1211), 0), ((1211, 1212), 0), ((1211, 1213), 0), ((1211, 1214), 0), ((1214, 1215), 0), ((1214, 1216), 0), ((1214, 1217), 0), ((1218, 1219), 2), ((1218, 1223), 2), ((1218, 1224), 2), ((1219, 1220), 2), ((1219, 1228), 2), ((1220, 1221), 2), ((1220, 1232), 2), ((1221, 1222), 2), ((1221, 1236), 2), ((1222, 1223), 2), ((1222, 1240), 2), ((1223, 1245), 2), ((1224, 1225), 2), ((1224, 1227), 2), ((1225, 1249), 1), ((1225, 1256), 1), ((1226, 1250), 0), ((1226, 1256), 1), ((1226, 1257), 1), ((1227, 1229), 1), ((1227, 1257), 1), ((1228, 1229), 2), ((1228, 1231), 2), ((1229, 1258), 1), ((1230, 1251), 0), ((1230, 1258), 1), ((1230, 1259), 1), ((1231, 1233), 1), ((1231, 1259), 1), ((1232, 1233), 2), ((1232, 1235), 2), ((1233, 1260), 1), ((1234, 1252), 0), ((1234, 1260), 1), ((1234, 1261), 1), ((1235, 1237), 1), ((1235, 1261), 1), ((1236, 1237), 2), ((1236, 1239), 2), ((1237, 1262), 1), ((1238, 1253), 0), ((1238, 1262), 1), ((1238, 1263), 1), ((1239, 1241), 1), ((1239, 1263), 1), ((1240, 1241), 2), ((1240, 1244), 2), ((1241, 1242), 1), ((1242, 1254), 0), ((1242, 1264), 1), ((1243, 1244), 2), ((1243, 1264), 1), ((1243, 1267), 1), ((1244, 1246), 2), ((1245, 1246), 2), ((1245, 1249), 2), ((1246, 1247), 2), ((1247, 1265), 1), ((1247, 1266), 1), ((1248, 1249), 1), ((1248, 1255), 0), ((1248, 1265), 1), ((1250, 1280), 0), ((1250, 1284), 0), ((1250, 1288), 0), ((1251, 1292), 0), ((1251, 1296), 0), ((1251, 1300), 0), ((1252, 1304), 0), ((1252, 1308), 0), ((1252, 1312), 0), ((1253, 1316), 0), ((1253, 1320), 0), ((1253, 1324), 0), ((1254, 1328), 0), ((1254, 1332), 0), ((1254, 1336), 0), ((1255, 1340), 0), ((1255, 1344), 0), ((1255, 1348), 0), ((1256, 1268), 0), ((1257, 1269), 0), ((1258, 1270), 0), ((1259, 1271), 0), ((1260, 1272), 0), ((1261, 1273), 0), ((1262, 1274), 0), ((1263, 1275), 0), ((1264, 1276), 0), ((1265, 1277), 0), ((1266, 1267), 1), ((1266, 1278), 0), ((1267, 1279), 0), ((1280, 1281), 0), ((1280, 1282), 0), ((1280, 1283), 0), ((1284, 1285), 0), ((1284, 1286), 0), ((1284, 1287), 0), ((1288, 1289), 0), ((1288, 1290), 0), ((1288, 1291), 0), ((1292, 1293), 0), ((1292, 1294), 0), ((1292, 1295), 0), ((1296, 1297), 0), ((1296, 1298), 0), ((1296, 1299), 0), ((1300, 1301), 0), ((1300, 1302), 0), ((1300, 1303), 0), ((1304, 1305), 0), ((1304, 1306), 0), ((1304, 1307), 0), ((1308, 1309), 0), ((1308, 1310), 0), ((1308, 1311), 0), ((1312, 1313), 0), ((1312, 1314), 0), ((1312, 1315), 0), ((1316, 1317), 0), ((1316, 1318), 0), ((1316, 1319), 0), ((1320, 1321), 0), ((1320, 1322), 0), ((1320, 1323), 0), ((1324, 1325), 0), ((1324, 1326), 0), ((1324, 1327), 0), ((1328, 1329), 0), ((1328, 1330), 0), ((1328, 1331), 0), ((1332, 1333), 0), ((1332, 1334), 0), ((1332, 1335), 0), ((1336, 1337), 0), ((1336, 1338), 0), ((1336, 1339), 0), ((1340, 1341), 0), ((1340, 1342), 0), ((1340, 1343), 0), ((1344, 1345), 0), ((1344, 1346), 0), ((1344, 1347), 0), ((1348, 1349), 0), ((1348, 1350), 0), ((1348, 1351), 0), ((1352, 1353), 0), ((1352, 1354), 0), ((1352, 1355), 0), ((1352, 1356), 0), ((1356, 1357), 0), ((1356, 1358), 0), ((1356, 1359), 0), ((1359, 1360), 0), ((1359, 1361), 0), ((1359, 1362), 0), ((1362, 1363), 0), ((1362, 1364), 0), ((1362, 1365), 0), ((1365, 1366), 0), ((1365, 1367), 0), ((1365, 1368), 0), ((1368, 1369), 0), ((1368, 1370), 0), ((1368, 1371), 0), ((1372, 1373), 0), ((1372, 1374), 0), ((1372, 1375), 0), ((1372, 1376), 0), ((1376, 1377), 0), ((1376, 1378), 0), ((1376, 1379), 0), ((1379, 1380), 0), ((1379, 1381), 0), ((1379, 1382), 0), ((1382, 1383), 0), ((1382, 1384), 0), ((1382, 1385), 0), ((1385, 1386), 0), ((1385, 1387), 0), ((1385, 1388), 0), ((1388, 1389), 0), ((1388, 1390), 0), ((1388, 1391), 0)]}" pbc="T T T"
C        1.96097721       3.53913006       5.63144192       0.00000000        1  F  F        3  F sp2 1,5,6
C        2.43041230       2.92745009       4.45649408       0.00000000        1  F  F        3  F sp2 0,2,10
C        3.67930955       2.26946466       4.44462592       0.00000000        1  F  F        3  F sp2 1,3,14
C        4.40913981       2.13727009       5.65814528       0.00000000        1  F  F        3  F sp2 2,4,18
C        3.91368243       2.69940822       6.84496128       0.00000000        1  F  F        3  F sp2 3,5,22
C        2.70200911       3.44452754       6.82715904       0.00000000        1  F  F        3  F sp2 0,4,27
C        0.68519601       4.19163850       5.65844198       0.00000000        1  F  F        3  F sp2 0,7,9
C        0.24212787       4.83020551       6.83724698       0.00000000        1  F  F        2  F sp2 6,31,38
C       -1.99251415       5.03459674       5.87800294       0.00000000        1  F  F        1  F sp2 32,38,39
C       -0.16354402       4.13437908       4.52443930       0.00000000        1  F  F        2  F sp2 6,11,39
C        1.63164884       2.96802959       3.25187584       0.00000000        1  F  F        3  F sp2 1,11,13
C        0.34087467       3.55531207       3.27679898       0.00000000        1  F  F        2  F sp2 9,10,40
C        0.02516062       2.95558189       0.92541978       0.00000000        1  F  F        1  F sp2 33,40,41
C        2.10521993       2.37053999       2.06209280       0.00000000        1  F  F        2  F sp2 10,15,41
C        4.21560985       1.74242905       3.22813952       0.00000000        1  F  F        3  F sp2 2,15,17
C        3.45200232       1.77578888       2.03924659       0.00000000        1  F  F        2  F sp2 13,14,42
C        5.27321747       0.69507957       0.83255142       0.00000000        1  F  F        1  F sp2 34,42,43
C        5.53309563       1.20892062       3.20143616       0.00000000        1  F  F        2  F sp2 14,19,43
C        5.70835829       1.53654409       5.65814528       0.00000000        1  F  F        3  F sp2 3,19,21
C        6.32755076       1.19273861       4.43869184       0.00000000        1  F  F        2  F sp2 17,18,44
C        8.42501570       0.80412142       5.61363968       0.00000000        1  F  F        1  F sp2 35,44,45
C        6.40889194       1.36252524       6.87463168       0.00000000        1  F  F        2  F sp2 18,23,45
C        4.62317739       2.49252745       8.09408512       0.00000000        1  F  F        3  F sp2 4,23,26
C        5.75023521       1.63911314       8.14749184       0.00000000        1  F  F        2  F sp2 21,22,24
C        6.19675001       1.18477209       9.44112128       0.00000000        1  F  F        1  F sp2 23,36,46
C        4.82084334       2.93890197      10.47661824       0.00000000        1  F  F        2  F sp2 26,46,49
C        4.15701663       3.15997312       9.24826368       0.00000000        1  F  F        3  F sp2 22,25,28
C        2.29082257       4.17371381       7.99913984       0.00000000        1  F  F        3  F sp2 5,28,31
C        3.05184510       4.04351087       9.18595584       0.00000000        1  F  F        3  F sp2 26,27,29
C        2.70252611       4.81427245      10.31432115       0.00000000        1  F  F        2  F sp2 28,47,48
C        1.00849272       6.01746713       8.98330701       0.00000000        1  F  F        1  F sp2 31,37,47
C        1.16324775       5.03858001       7.94959027       0.00000000        1  F  F        2  F sp2 7,27,30
C       -3.48284993       5.42396080       5.97265152       0.00000000        1  F  F        0  F sp3 8,62,66,70
C       -0.85649501       2.91599820      -0.32874803       0.00000000        1  F  F        0  F sp3 12,74,78,82
C        5.87483197       0.09983055      -0.45069338       0.00000000        1  F  F        0  F sp3 16,86,90,94
C        9.93396345       0.49765905       5.54154061       0.00000000        1  F  F        0  F sp3 20,98,102,106
C        6.95897887      -0.14538914       9.73990221       0.00000000        1  F  F        0  F sp3 24,110,114,118
C        0.28090279       7.39443171       8.86343859       0.00000000        1  F  F        0  F sp3 30,122,126,130
C       -1.12085383       5.15135617       6.95177472       0.00000000        1  F  F        1  F sp2 7,8,50
C       -1.48309780       4.58623059       4.65647258       0.00000000        1  F  F        1  F sp2 8,9,51
C       -0.41497786       3.54908822       2.10007091       0.00000000        1  F  F        1  F sp2 11,12,52
C        1.28284685       2.36556091       0.92868352       0.00000000        1  F  F        1  F sp2 12,13,53
C        4.00863791       1.25049594       0.86815590       0.00000000        1  F  F        1  F sp2 15,16,54
C        6.01666203       0.69234107       2.01194982       0.00000000        1  F  F        1  F sp2 16,17,55
C        7.67485016       0.82204611       4.45085670       0.00000000        1  F  F        1  F sp2 19,20,56
C        7.78428161       1.05481810       6.81173043       0.00000000        1  F  F        1  F sp2 20,21,57
C        5.77642983       1.91495417      10.53269530       0.00000000        1  F  F        1  F sp2 24,25,58
C        1.72091734       5.80013029      10.15677133       0.00000000        1  F  F        1  F sp2 29,30,59
C        3.41908672       4.60938331      11.53436800       0.00000000        1  F  F        1  F sp2 29,49,60
C        4.42034145       3.70792088      11.61714842       0.00000000        1  F  F        1  F sp2 25,48,61
H       -1.45897118       5.45159469       7.78640307       0.00000000        1  F  F        0  F -  38
H       -2.05179670       4.57876197       3.89661363       0.00000000        1  F  F        0  F -  39
H       -1.26371789       3.97455061       2.10007091       0.00000000        1  F  F        0  F -  40
H        1.58046594       1.92914455       0.14004429       0.00000000        1  F  F        0  F -  41
H        3.48888159       1.26667795       0.07417600       0.00000000        1  F  F        0  F -  42
H        6.88039503       0.29874480       2.00126848       0.00000000        1  F  F        0  F -  43
H        8.09344701       0.57334106       3.63610752       0.00000000        1  F  F        0  F -  44
H        8.28266865       1.02071140       7.61876531       0.00000000        1  F  F        0  F -  45
H        6.17124473       1.71454620      11.37236762       0.00000000        1  F  F        0  F -  46
H        1.52755971       6.35255922      10.90446541       0.00000000        1  F  F        0  F -  47
H        3.18471384       5.12197960      12.29808410       0.00000000        1  F  F        0  F -  48
H        4.87530057       3.57448153      12.43961190       0.00000000        1  F  F        0  F -  49
C       -3.87404584       5.79963238       7.40276480       0.00000000        1  F  F        0  F sp3 32,63,64,65
H       -4.79085740       6.04211358       7.43391872       0.00000000        1  F  F        0  F -  62
H       -3.34498353       6.52558225       7.71015014       0.00000000        1  F  F        0  F -  62
H       -3.72756279       5.04256327       7.95700787       0.00000000        1  F  F        0  F -  62
C       -3.72583946       6.62715548       5.06325376       0.00000000        1  F  F        0  F sp3 32,67,68,69
H       -4.63575770       6.89353626       5.09885824       0.00000000        1  F  F        0  F -  66
H       -3.17609719       7.34165346       5.36025446       0.00000000        1  F  F        0  F -  66
H       -3.49835990       6.40060734       4.17017472       0.00000000        1  F  F        0  F -  66
C       -4.34623826       4.24541256       5.54065050       0.00000000        1  F  F        0  F sp3 32,71,72,73
H       -5.26304982       4.48590213       5.59257370       0.00000000        1  F  F        0  F -  70
H       -4.18596857       3.49008613       6.09341005       0.00000000        1  F  F        0  F -  70
H       -4.12565202       4.03280585       4.64252749       0.00000000        1  F  F        0  F -  70
C       -1.13050448       1.40161102      -0.66461696       0.00000000        1  F  F        0  F sp3 33,75,76,77
H       -0.30502941       0.94602520      -0.77439744       0.00000000        1  F  F        0  F -  74
H       -1.63544017       1.33688298      -1.46571776       0.00000000        1  F  F        0  F -  74
H       -1.61648354       1.00577416       0.04747264       0.00000000        1  F  F        0  F -  74
C       -2.18690577       3.56004220      -0.14538496       0.00000000        1  F  F        0  F sp3 33,79,80,81
H       -2.06110268       4.48117200       0.05340672       0.00000000        1  F  F        0  F -  78
H       -2.68322481       3.47539784      -0.95241984       0.00000000        1  F  F        0  F -  78
H       -2.66254485       3.14428902       0.56373760       0.00000000        1  F  F        0  F -  78
C       -0.06720987       3.50029324      -1.48352000       0.00000000        1  F  F        0  F sp3 33,83,84,85
H        0.10856979       4.41893350      -1.30549760       0.00000000        1  F  F        0  F -  82
H       -0.57731555       3.42560704      -2.27868672       0.00000000        1  F  F        0  F -  82
H        0.75309521       3.03474926      -1.58736640       0.00000000        1  F  F        0  F -  82
C        4.89253387       0.12198746      -1.60042138       0.00000000        1  F  F        0  F sp3 34,87,88,89
H        5.29923975      -0.25891216      -2.36977485       0.00000000        1  F  F        0  F -  86
H        4.63748103       1.01822186      -1.78497126       0.00000000        1  F  F        0  F -  86
H        4.12392869      -0.38587870      -1.36810214       0.00000000        1  F  F        0  F -  86
C        6.30221781      -1.33688298      -0.19819827       0.00000000        1  F  F        0  F sp3 34,91,92,93
H        6.67618042      -1.71280352      -0.98654080       0.00000000        1  F  F        0  F -  90
H        6.94846656      -1.35430976       0.49697920       0.00000000        1  F  F        0  F -  90
H        5.54222928      -1.84474914       0.06319795       0.00000000        1  F  F        0  F -  90
C        7.10701292       0.95100428      -0.83106790       0.00000000        1  F  F        0  F sp3 34,95,96,97
H        7.49476217       0.59251052      -1.62000384       0.00000000        1  F  F        0  F -  94
H        7.73947503       0.91615072      -0.12402227       0.00000000        1  F  F        0  F -  94
H        6.85196008       1.85221776      -0.98446387       0.00000000        1  F  F        0  F -  94
C       10.58813952       1.57562987       4.68228582       0.00000000        1  F  F        0  F sp3 35,99,100,101
H       11.52390771       1.42675537       4.62502195       0.00000000        1  F  F        0  F -  98
H       10.42614650       2.42730150       5.07067136       0.00000000        1  F  F        0  F -  98
H       10.21073025       1.54774702       3.81234970       0.00000000        1  F  F        0  F -  98
C       10.15041370      -0.87532226       4.90837427       0.00000000        1  F  F        0  F sp3 35,103,104,105
H       11.07928857      -1.05880136       4.86149504       0.00000000        1  F  F        0  F -  102
H        9.72130453      -1.54202108       5.43205683       0.00000000        1  F  F        0  F -  102
H        9.78334441      -0.87656703       4.03309747       0.00000000        1  F  F        0  F -  102
C       10.59847950       0.49043938       6.92477466       0.00000000        1  F  F        0  F sp3 35,107,108,109
H       11.52735437       0.31368204       6.82864256       0.00000000        1  F  F        0  F -  106
H       10.47784640       1.33937252       7.33392947       0.00000000        1  F  F        0  F -  106
H       10.20383693      -0.18422596       7.46655616       0.00000000        1  F  F        0  F -  106
C        6.88815001      -1.18029091       8.59818522       0.00000000        1  F  F        0  F sp3 36,111,112,113
H        7.36895908      -1.96350020       8.83732864       0.00000000        1  F  F        0  F -  110
H        7.27072927      -0.79839548       7.81815040       0.00000000        1  F  F        0  F -  110
H        5.98167843      -1.40609219       8.42758042       0.00000000        1  F  F        0  F -  110
C        8.40692074       0.09310880      10.18228787       0.00000000        1  F  F        0  F sp3 36,115,116,117
H        8.82844726      -0.74113606      10.35229926       0.00000000        1  F  F        0  F -  114
H        8.40709307       0.61566324      10.97508096       0.00000000        1  F  F        0  F -  114
H        8.87945783       0.55392265       9.49986867       0.00000000        1  F  F        0  F -  114
C        6.24017793      -0.82652728      10.92938854       0.00000000        1  F  F        0  F sp3 36,119,120,121
H        6.68824373      -1.63911314      11.13352090       0.00000000        1  F  F        0  F -  118
H        6.25224124      -0.25791634      11.68954419       0.00000000        1  F  F        0  F -  118
H        5.34059967      -1.01274487      10.68787149       0.00000000        1  F  F        0  F -  118
C        1.25630757       8.47041090       9.41352781       0.00000000        1  F  F        0  F sp3 37,123,124,125
H        0.85132502       9.32731056       9.35032986       0.00000000        1  F  F        0  F -  122
H        1.43725722       8.27224351      10.32411238       0.00000000        1  F  F        0  F -  122
H        2.06799600       8.46767240       8.92188928       0.00000000        1  F  F        0  F -  122
C       -0.98402143       7.43899447       9.70726477       0.00000000        1  F  F        0  F sp3 37,127,128,129
H       -1.40106729       8.28543807       9.60312166       0.00000000        1  F  F        0  F -  126
H       -0.75309521       7.31003630      10.61903616       0.00000000        1  F  F        0  F -  126
H       -1.58029361       6.75387307       9.43192346       0.00000000        1  F  F        0  F -  126
C        0.00516999       7.84603426       7.40988570       0.00000000        1  F  F        0  F sp3 37,131,132,133
H       -0.43600249       8.68650297       7.42027034       0.00000000        1  F  F        0  F -  130
H        0.82892173       7.92818908       6.94613734       0.00000000        1  F  F        0  F -  130
H       -0.54112562       7.20472876       6.97254400       0.00000000        1  F  F        0  F -  130
C        0.13786640       7.51094218       2.43890688       0.00000000        2  F  F        0  F sp3 135,136,137,138
H       -0.10339980       8.22046108       3.02638080       0.00000000        2  F  F        0  F -  134
H       -0.12063310       7.73251124       1.55472896       0.00000000        2  F  F        0  F -  134
H       -0.31019940       6.71428938       2.70594048       0.00000000        2  F  F        0  F -  134
C        1.54410368       7.23958232       2.59912704       0.00000000        2  F  F        0  F sp3 134,139,140,141
H        1.96976619       8.04868282       2.33802752       0.00000000        2  F  F        0  F -  138
H        1.78019989       7.03046096       3.49220608       0.00000000        2  F  F        0  F -  138
C        2.19724575       6.41305504       1.48055296       0.00000000        2  F  F        0  F sp3 138,142,143,144
H        1.88704635       6.56242744       0.59637504       0.00000000        2  F  F        0  F -  141
H        1.85947307       5.58154868       1.79802624       0.00000000        2  F  F        0  F -  141
C        3.39840676       6.13422656       1.51022336       0.00000000        2  F  F        0  F sp3 141,145,146,147
H        3.73100945       7.02299234       1.50132224       0.00000000        2  F  F        0  F -  144
H        3.68620287       5.69357798       2.29945600       0.00000000        2  F  F        0  F -  144
C        3.98606229       5.33508422       0.43615488       0.00000000        2  F  F        0  F sp3 144,148,149,150
H        4.10152540       5.95249014      -0.27593472       0.00000000        2  F  F        0  F -  147
H        3.38117346       4.65295026       0.16912128       0.00000000        2  F  F        0  F -  147
C        5.20273327       4.91186242       0.73879296       0.00000000        2  F  F        0  F sp3 147,151,152,153
H        5.53016597       4.46374522      -0.03263744       0.00000000        2  F  F        0  F -  150
H        5.81968541       5.58403822       0.99989248       0.00000000        2  F  F        0  F -  150
H        5.09761014       4.28449834       1.44494848       0.00000000        2  F  F        0  F -  150
C        3.56039978      10.78468728      10.72584960       0.00000000        3  F  F        0  F sp3 155,156,157,158
H        2.71769141      10.66518936      11.14716928       0.00000000        3  F  F        0  F -  154
H        3.87404584      11.66598444      10.88903680       0.00000000        3  F  F        0  F -  154
H        3.46906329      10.65025212       9.79123200       0.00000000        3  F  F        0  F -  154
C        4.43929808       9.86355748      10.92760832       0.00000000        3  F  F        0  F sp3 154,159,160,161
H        4.45653138      10.02537758      11.86222592       0.00000000        3  F  F        0  F -  158
H        4.05154883       9.00964526      10.76145408       0.00000000        3  F  F        0  F -  158
C        5.74385889       9.55236498      10.68134400       0.00000000        3  F  F        0  F sp3 158,162,163,164
H        6.25913456      10.32910146      10.85936640       0.00000000        3  F  F        0  F -  161
H        5.85587534       9.30341098       9.79123200       0.00000000        3  F  F        0  F -  161
C        6.31428112       8.57148622      11.87409408       0.00000000        3  F  F        0  F sp3 161,165,166,167
H        5.94204184       8.76318080      12.72563456       0.00000000        3  F  F        0  F -  164
H        5.95582848       7.75491710      11.54771968       0.00000000        3  F  F        0  F -  164
C        7.37585240       8.59638162      11.35782912       0.00000000        3  F  F        0  F sp3 164,168,169,170
H        7.70328510       9.48514740      11.39343360       0.00000000        3  F  F        0  F -  167
H        7.68605180       8.17315982      10.56859648       0.00000000        3  F  F        0  F -  167
C        7.76015499       7.90179996      12.67816192       0.00000000        3  F  F        0  F sp3 167,171,172,173
H        8.70798649       7.91424766      12.63662336       0.00000000        3  F  F        0  F -  170
H        7.47408221       8.31506360      13.48222976       0.00000000        3  F  F        0  F -  170
H        7.45512558       7.00307602      12.65442560       0.00000000        3  F  F        0  F -  170
C        6.65567279       3.53913006      20.46664192       0.00000000        4  F  F        3  F sp2 175,179,180
C        6.18623770       2.92745009      19.29169408       0.00000000        4  F  F        3  F sp2 174,176,184
C        4.93734045       2.26946466      19.27982592       0.00000000        4  F  F        3  F sp2 175,177,188
C        4.20751019       2.13727009      20.49334528       0.00000000        4  F  F        3  F sp2 176,178,192
C        4.70296757       2.69940822      21.68016128       0.00000000        4  F  F        3  F sp2 177,179,196
C        5.91464089       3.44452754      21.66235904       0.00000000        4  F  F        3  F sp2 174,178,201
C        7.93145399       4.19163850      20.49364198       0.00000000        4  F  F        3  F sp2 174,181,183
C        8.37452213       4.83020551      21.67244698       0.00000000        4  F  F        2  F sp2 180,205,212
C       10.60916415       5.03459674      20.71320294       0.00000000        4  F  F        1  F sp2 206,212,213
C        8.78019402       4.13437908      19.35963930       0.00000000        4  F  F        2  F sp2 180,185,213
C        6.98500116       2.96802959      18.08707584       0.00000000        4  F  F        3  F sp2 175,185,187
C        8.27577533       3.55531207      18.11199898       0.00000000        4  F  F        2  F sp2 183,184,214
C        8.59148938       2.95558189      15.76061978       0.00000000        4  F  F        1  F sp2 207,214,215
C        6.51143007       2.37053999      16.89729280       0.00000000        4  F  F        2  F sp2 184,189,215
C        4.40104015       1.74242905      18.06333952       0.00000000        4  F  F        3  F sp2 176,189,191
C        5.16464768       1.77578888      16.87444659       0.00000000        4  F  F        2  F sp2 187,188,216
C        3.34343253       0.69507957      15.66775142       0.00000000        4  F  F        1  F sp2 208,216,217
C        3.08355437       1.20892062      18.03663616       0.00000000        4  F  F        2  F sp2 188,193,217
C        2.90829171       1.53654409      20.49334528       0.00000000        4  F  F        3  F sp2 177,193,195
C        2.28909924       1.19273861      19.27389184       0.00000000        4  F  F        2  F sp2 191,192,218
C        0.19163430       0.80412142      20.44883968       0.00000000        4  F  F        1  F sp2 209,218,219
C        2.20775806       1.36252524      21.70983168       0.00000000        4  F  F        2  F sp2 192,197,219
C        3.99347261       2.49252745      22.92928512       0.00000000        4  F  F        3  F sp2 178,197,200
C        2.86641479       1.63911314      22.98269184       0.00000000        4  F  F        2  F sp2 195,196,198
C        2.41989999       1.18477209      24.27632128       0.00000000        4  F  F        1  F sp2 197,210,220
C        3.79580666       2.93890197      25.31181824       0.00000000        4  F  F        2  F sp2 200,220,223
C        4.45963337       3.15997312      24.08346368       0.00000000        4  F  F        3  F sp2 196,199,202
C        6.32582743       4.17371381      22.83433984       0.00000000        4  F  F        3  F sp2 179,202,205
C        5.56480490       4.04351087      24.02115584       0.00000000        4  F  F        3  F sp2 200,201,203
C        5.91412389       4.81427245      25.14952115       0.00000000        4  F  F        2  F sp2 202,221,222
C        7.60815728       6.01746713      23.81850701       0.00000000        4  F  F        1  F sp2 205,211,221
C        7.45340225       5.03858001      22.78479027       0.00000000        4  F  F        2  F sp2 181,201,204
C       12.09949993       5.42396080      20.80785152       0.00000000        4  F  F        0  F sp3 182,236,240,244
C        9.47314501       2.91599820      14.50645197       0.00000000        4  F  F        0  F sp3 186,248,252,256
C        2.74181803       0.09983055      14.38450662       0.00000000        4  F  F        0  F sp3 190,260,264,268
C       -1.31731345       0.49765905      20.37674061       0.00000000        4  F  F        0  F sp3 194,272,276,280
C        1.65767113      -0.14538914      24.57510221       0.00000000        4  F  F        0  F sp3 198,284,288,292
C        8.33574721       7.39443171      23.69863859       0.00000000        4  F  F        0  F sp3 204,296,300,304
C        9.73750383       5.15135617      21.78697472       0.00000000        4  F  F        1  F sp2 181,182,224
C       10.09974780       4.58623059      19.49167258       0.00000000        4  F  F        1  F sp2 182,183,225
C        9.03162786       3.54908822      16.93527091       0.00000000        4  F  F        1  F sp2 185,186,226
C        7.33380315       2.36556091      15.76388352       0.00000000        4  F  F        1  F sp2 186,187,227
C        4.60801209       1.25049594      15.70335590       0.00000000        4  F  F        1  F sp2 189,190,228
C        2.59998797       0.69234107      16.84714982       0.00000000        4  F  F        1  F sp2 190,191,229
C        0.94179984       0.82204611      19.28605670       0.00000000        4  F  F        1  F sp2 193,194,230
C        0.83236839       1.05481810      21.64693043       0.00000000        4  F  F        1  F sp2 194,195,231
C        2.84022017       1.91495417      25.36789530       0.00000000        4  F  F        1  F sp2 198,199,232
C        6.89573266       5.80013029      24.99197133       0.00000000        4  F  F        1  F sp2 203,204,233
C        5.19756328       4.60938331      26.36956800       0.00000000        4  F  F        1  F sp2 203,223,234
C        4.19630855       3.70792088      26.45234842       0.00000000        4  F  F        1  F sp2 199,222,235
H       10.07562118       5.45159469      22.62160307       0.00000000        4  F  F        0  F -  212
H       10.66844670       4.57876197      18.73181363       0.00000000        4  F  F        0  F -  213
H        9.88036789       3.97455061      16.93527091       0.00000000        4  F  F        0  F -  214
H        7.03618406       1.92914455      14.97524429       0.00000000        4  F  F        0  F -  215
H        5.12776841       1.26667795      14.90937600       0.00000000        4  F  F        0  F -  216
H        1.73625497       0.29874480      16.83646848       0.00000000        4  F  F        0  F -  217
H        0.52320299       0.57334106      18.47130752       0.00000000        4  F  F        0  F -  218
H        0.33398135       1.02071140      22.45396531       0.00000000        4  F  F        0  F -  219
H        2.44540527       1.71454620      26.20756762       0.00000000        4  F  F        0  F -  220
H        7.08909029       6.35255922      25.73966541       0.00000000        4  F  F        0  F -  221
H        5.43193616       5.12197960      27.13328410       0.00000000        4  F  F        0  F -  222
H        3.74134943       3.57448153      27.27481190       0.00000000        4  F  F        0  F -  223
C       12.49069584       5.79963238      22.23796480       0.00000000        4  F  F        0  F sp3 206,237,238,239
H       13.40750740       6.04211358      22.26911872       0.00000000        4  F  F        0  F -  236
H       11.96163353       6.52558225      22.54535014       0.00000000        4  F  F        0  F -  236
H       12.34421279       5.04256327      22.79220787       0.00000000        4  F  F        0  F -  236
C       12.34248946       6.62715548      19.89845376       0.00000000        4  F  F        0  F sp3 206,241,242,243
H       13.25240770       6.89353626      19.93405824       0.00000000        4  F  F        0  F -  240
H       11.79274719       7.34165346      20.19545446       0.00000000        4  F  F        0  F -  240
H       12.11500990       6.40060734      19.00537472       0.00000000        4  F  F        0  F -  240
C       12.96288826       4.24541256      20.37585050       0.00000000        4  F  F        0  F sp3 206,245,246,247
H       13.87969982       4.48590213      20.42777370       0.00000000        4  F  F        0  F -  244
H       12.80261857       3.49008613      20.92861005       0.00000000        4  F  F        0  F -  244
H       12.74230202       4.03280585      19.47772749       0.00000000        4  F  F        0  F -  244
C        9.74715448       1.40161102      14.17058304       0.00000000        4  F  F        0  F sp3 207,249,250,251
H        8.92167941       0.94602520      14.06080256       0.00000000        4  F  F        0  F -  248
H       10.25209017       1.33688298      13.36948224       0.00000000        4  F  F        0  F -  248
H       10.23313354       1.00577416      14.88267264       0.00000000        4  F  F        0  F -  248
C       10.80355577       3.56004220      14.68981504       0.00000000        4  F  F        0  F sp3 207,253,254,255
H       10.67775268       4.48117200      14.88860672       0.00000000        4  F  F        0  F -  252
H       11.29987481       3.47539784      13.88278016       0.00000000        4  F  F        0  F -  252
H       11.27919485       3.14428902      15.39893760       0.00000000        4  F  F        0  F -  252
C        8.68385987       3.50029324      13.35168000       0.00000000        4  F  F        0  F sp3 207,257,258,259
H        8.50808021       4.41893350      13.52970240       0.00000000        4  F  F        0  F -  256
H        9.19396555       3.42560704      12.55651328       0.00000000        4  F  F        0  F -  256
H        7.86355479       3.03474926      13.24783360       0.00000000        4  F  F        0  F -  256
C        3.72411613       0.12198746      13.23477862       0.00000000        4  F  F        0  F sp3 208,261,262,263
H        3.31741025      -0.25891216      12.46542515       0.00000000        4  F  F        0  F -  260
H        3.97916897       1.01822186      13.05022874       0.00000000        4  F  F        0  F -  260
H        4.49272131      -0.38587870      13.46709786       0.00000000        4  F  F        0  F -  260
C        2.31443219      -1.33688298      14.63700173       0.00000000        4  F  F        0  F sp3 208,265,266,267
H        1.94046958      -1.71280352      13.84865920       0.00000000        4  F  F        0  F -  264
H        1.66818344      -1.35430976      15.33217920       0.00000000        4  F  F        0  F -  264
H        3.07442072      -1.84474914      14.89839795       0.00000000        4  F  F        0  F -  264
C        1.50963708       0.95100428      14.00413210       0.00000000        4  F  F        0  F sp3 208,269,270,271
H        1.12188783       0.59251052      13.21519616       0.00000000        4  F  F        0  F -  268
H        0.87717497       0.91615072      14.71117773       0.00000000        4  F  F        0  F -  268
H        1.76468992       1.85221776      13.85073613       0.00000000        4  F  F        0  F -  268
C       -1.97148952       1.57562987      19.51748582       0.00000000        4  F  F        0  F sp3 209,273,274,275
H       -2.90725771       1.42675537      19.46022195       0.00000000        4  F  F        0  F -  272
H       -1.80949650       2.42730150      19.90587136       0.00000000        4  F  F        0  F -  272
H       -1.59408025       1.54774702      18.64754970       0.00000000        4  F  F        0  F -  272
C       -1.53376370      -0.87532226      19.74357427       0.00000000        4  F  F        0  F sp3 209,277,278,279
H       -2.46263857      -1.05880136      19.69669504       0.00000000        4  F  F        0  F -  276
H       -1.10465453      -1.54202108      20.26725683       0.00000000        4  F  F        0  F -  276
H       -1.16669441      -0.87656703      18.86829747       0.00000000        4  F  F        0  F -  276
C       -1.98182950       0.49043938      21.75997466       0.00000000        4  F  F        0  F sp3 209,281,282,283
H       -2.91070437       0.31368204      21.66384256       0.00000000        4  F  F        0  F -  280
H       -1.86119640       1.33937252      22.16912947       0.00000000        4  F  F        0  F -  280
H       -1.58718693      -0.18422596      22.30175616       0.00000000        4  F  F        0  F -  280
C        1.72849999      -1.18029091      23.43338522       0.00000000        4  F  F        0  F sp3 210,285,286,287
H        1.24769092      -1.96350020      23.67252864       0.00000000        4  F  F        0  F -  284
H        1.34592073      -0.79839548      22.65335040       0.00000000        4  F  F        0  F -  284
H        2.63497157      -1.40609219      23.26278042       0.00000000        4  F  F        0  F -  284
C        0.20972926       0.09310880      25.01748787       0.00000000        4  F  F        0  F sp3 210,289,290,291
H       -0.21179726      -0.74113606      25.18749926       0.00000000        4  F  F        0  F -  288
H        0.20955693       0.61566324      25.81028096       0.00000000        4  F  F        0  F -  288
H       -0.26280783       0.55392265      24.33506867       0.00000000        4  F  F        0  F -  288
C        2.37647207      -0.82652728      25.76458854       0.00000000        4  F  F        0  F sp3 210,293,294,295
H        1.92840627      -1.63911314      25.96872090       0.00000000        4  F  F        0  F -  292
H        2.36440876      -0.25791634      26.52474419       0.00000000        4  F  F        0  F -  292
H        3.27605033      -1.01274487      25.52307149       0.00000000        4  F  F        0  F -  292
C        7.36034243       8.47041090      24.24872781       0.00000000        4  F  F        0  F sp3 211,297,298,299
H        7.76532498       9.32731056      24.18552986       0.00000000        4  F  F        0  F -  296
H        7.17939278       8.27224351      25.15931238       0.00000000        4  F  F        0  F -  296
H        6.54865400       8.46767240      23.75708928       0.00000000        4  F  F        0  F -  296
C        9.60067143       7.43899447      24.54246477       0.00000000        4  F  F        0  F sp3 211,301,302,303
H       10.01771729       8.28543807      24.43832166       0.00000000        4  F  F        0  F -  300
H        9.36974521       7.31003630      25.45423616       0.00000000        4  F  F        0  F -  300
H       10.19694361       6.75387307      24.26712346       0.00000000        4  F  F        0  F -  300
C        8.61148001       7.84603426      22.24508570       0.00000000        4  F  F        0  F sp3 211,305,306,307
H        9.05265249       8.68650297      22.25547034       0.00000000        4  F  F        0  F -  304
H        7.78772827       7.92818908      21.78133734       0.00000000        4  F  F        0  F -  304
H        9.15777562       7.20472876      21.80774400       0.00000000        4  F  F        0  F -  304
C        8.47878360       7.51094218      17.27410688       0.00000000        5  F  F        0  F sp3 309,310,311,312
H        8.72004980       8.22046108      17.86158080       0.00000000        5  F  F        0  F -  308
H        8.73728310       7.73251124      16.38992896       0.00000000        5  F  F        0  F -  308
H        8.92684940       6.71428938      17.54114048       0.00000000        5  F  F        0  F -  308
C        7.07254632       7.23958232      17.43432704       0.00000000        5  F  F        0  F sp3 308,313,314,315
H        6.64688381       8.04868282      17.17322752       0.00000000        5  F  F        0  F -  312
H        6.83645011       7.03046096      18.32740608       0.00000000        5  F  F        0  F -  312
C        6.41940425       6.41305504      16.31575296       0.00000000        5  F  F        0  F sp3 312,316,317,318
H        6.72960365       6.56242744      15.43157504       0.00000000        5  F  F        0  F -  315
H        6.75717693       5.58154868      16.63322624       0.00000000        5  F  F        0  F -  315
C        5.21824324       6.13422656      16.34542336       0.00000000        5  F  F        0  F sp3 315,319,320,321
H        4.88564055       7.02299234      16.33652224       0.00000000        5  F  F        0  F -  318
H        4.93044713       5.69357798      17.13465600       0.00000000        5  F  F        0  F -  318
C        4.63058771       5.33508422      15.27135488       0.00000000        5  F  F        0  F sp3 318,322,323,324
H        4.51512460       5.95249014      14.55926528       0.00000000        5  F  F        0  F -  321
H        5.23547654       4.65295026      15.00432128       0.00000000        5  F  F        0  F -  321
C        3.41391673       4.91186242      15.57399296       0.00000000        5  F  F        0  F sp3 321,325,326,327
H        3.08648403       4.46374522      14.80256256       0.00000000        5  F  F        0  F -  324
H        2.79696459       5.58403822      15.83509248       0.00000000        5  F  F        0  F -  324
H        3.51903986       4.28449834      16.28014848       0.00000000        5  F  F        0  F -  324
C        5.05625022      10.78468728      25.56104960       0.00000000        6  F  F        0  F sp3 329,330,331,332
H        5.89895859      10.66518936      25.98236928       0.00000000        6  F  F        0  F -  328
H        4.74260416      11.66598444      25.72423680       0.00000000        6  F  F        0  F -  328
H        5.14758671      10.65025212      24.62643200       0.00000000        6  F  F        0  F -  328
C        4.17735192       9.86355748      25.76280832       0.00000000        6  F  F        0  F sp3 328,333,334,335
H        4.16011862      10.02537758      26.69742592       0.00000000        6  F  F        0  F -  332
H        4.56510117       9.00964526      25.59665408       0.00000000        6  F  F        0  F -  332
C        2.87279111       9.55236498      25.51654400       0.00000000        6  F  F        0  F sp3 332,336,337,338
H        2.35751544      10.32910146      25.69456640       0.00000000        6  F  F        0  F -  335
H        2.76077466       9.30341098      24.62643200       0.00000000        6  F  F        0  F -  335
C        2.30236888       8.57148622      26.70929408       0.00000000        6  F  F        0  F sp3 335,339,340,341
H        2.67460816       8.76318080      27.56083456       0.00000000        6  F  F        0  F -  338
H        2.66082152       7.75491710      26.38291968       0.00000000        6  F  F        0  F -  338
C        1.24079760       8.59638162      26.19302912       0.00000000        6  F  F        0  F sp3 338,342,343,344
H        0.91336490       9.48514740      26.22863360       0.00000000        6  F  F        0  F -  341
H        0.93059820       8.17315982      25.40379648       0.00000000        6  F  F        0  F -  341
C        0.85649501       7.90179996      27.51336192       0.00000000        6  F  F        0  F sp3 341,345,346,347
H       -0.09133649       7.91424766      27.47182336       0.00000000        6  F  F        0  F -  344
H        1.14256779       8.31506360      28.31742976       0.00000000        6  F  F        0  F -  344
H        1.16152442       7.00307602      27.48962560       0.00000000        6  F  F        0  F -  344
C       10.57762721       8.90856994       5.63144192       0.00000000        7  F  F        3  F sp2 349,353,354
C       11.04706230       9.52024991       4.45649408       0.00000000        7  F  F        3  F sp2 348,350,358
C       12.29595955      10.17823534       4.44462592       0.00000000        7  F  F        3  F sp2 349,351,362
C       13.02578981      10.31042991       5.65814528       0.00000000        7  F  F        3  F sp2 350,352,366
C       12.53033243       9.74829178       6.84496128       0.00000000        7  F  F        3  F sp2 351,353,370
C       11.31865911       9.00317246       6.82715904       0.00000000        7  F  F        3  F sp2 348,352,375
C        9.30184601       8.25606150       5.65844198       0.00000000        7  F  F        3  F sp2 348,355,357
C        8.85877787       7.61749449       6.83724698       0.00000000        7  F  F        2  F sp2 354,379,386
C        6.62413585       7.41310326       5.87800294       0.00000000        7  F  F        1  F sp2 380,386,387
C        8.45310598       8.31332092       4.52443930       0.00000000        7  F  F        2  F sp2 354,359,387
C       10.24829884       9.47967041       3.25187584       0.00000000        7  F  F        3  F sp2 349,359,361
C        8.95752467       8.89238793       3.27679898       0.00000000        7  F  F        2  F sp2 357,358,388
C        8.64181062       9.49211811       0.92541978       0.00000000        7  F  F        1  F sp2 381,388,389
C       10.72186993      10.07716001       2.06209280       0.00000000        7  F  F        2  F sp2 358,363,389
C       12.83225985      10.70527095       3.22813952       0.00000000        7  F  F        3  F sp2 350,363,365
C       12.06865232      10.67191112       2.03924659       0.00000000        7  F  F        2  F sp2 361,362,390
C       13.88986747      11.75262043       0.83255142       0.00000000        7  F  F        1  F sp2 382,390,391
C       14.14974563      11.23877938       3.20143616       0.00000000        7  F  F        2  F sp2 362,367,391
C       14.32500829      10.91115591       5.65814528       0.00000000        7  F  F        3  F sp2 351,367,369
C       14.94420076      11.25496139       4.43869184       0.00000000        7  F  F        2  F sp2 365,366,392
C       17.04166570      11.64357858       5.61363968       0.00000000        7  F  F        1  F sp2 383,392,393
C       15.02554194      11.08517476       6.87463168       0.00000000        7  F  F        2  F sp2 366,371,393
C       13.23982739       9.95517255       8.09408512       0.00000000        7  F  F        3  F sp2 352,371,374
C       14.36688521      10.80858686       8.14749184       0.00000000        7  F  F        2  F sp2 369,370,372
C       14.81340001      11.26292791       9.44112128       0.00000000        7  F  F        1  F sp2 371,384,394
C       13.43749334       9.50879803      10.47661824       0.00000000        7  F  F        2  F sp2 374,394,397
C       12.77366663       9.28772688       9.24826368       0.00000000        7  F  F        3  F sp2 370,373,376
C       10.90747257       8.27398619       7.99913984       0.00000000        7  F  F        3  F sp2 353,376,379
C       11.66849510       8.40418913       9.18595584       0.00000000        7  F  F        3  F sp2 374,375,377
C       11.31917611       7.63342755      10.31432115       0.00000000        7  F  F        2  F sp2 376,395,396
C        9.62514272       6.43023287       8.98330701       0.00000000        7  F  F        1  F sp2 379,385,395
C        9.77989775       7.40911999       7.94959027       0.00000000        7  F  F        2  F sp2 355,375,378
C        5.13380007       7.02373920       5.97265152       0.00000000        7  F  F        0  F sp3 356,410,414,418
C        7.76015499       9.53170180      -0.32874803       0.00000000        7  F  F        0  F sp3 360,422,426,430
C       14.49148197      12.34786945      -0.45069338       0.00000000        7  F  F        0  F sp3 364,434,438,442
C       18.55061345      11.95004095       5.54154061       0.00000000        7  F  F        0  F sp3 368,446,450,454
C       15.57562887      12.59308914       9.73990221       0.00000000        7  F  F        0  F sp3 372,458,462,466
C        8.89755279       5.05326829       8.86343859       0.00000000        7  F  F        0  F sp3 378,470,474,478
C        7.49579617       7.29634383       6.95177472       0.00000000        7  F  F        1  F sp2 355,356,398
C        7.13355220       7.86146941       4.65647258       0.00000000        7  F  F        1  F sp2 356,357,399
C        8.20167214       8.89861178       2.10007091       0.00000000        7  F  F        1  F sp2 359,360,400
C        9.89949685      10.08213909       0.92868352       0.00000000        7  F  F        1  F sp2 360,361,401
C       12.62528791      11.19720406       0.86815590       0.00000000        7  F  F        1  F sp2 363,364,402
C       14.63331203      11.75535893       2.01194982       0.00000000        7  F  F        1  F sp2 364,365,403
C       16.29150016      11.62565389       4.45085670       0.00000000        7  F  F        1  F sp2 367,368,404
C       16.40093161      11.39288190       6.81173043       0.00000000        7  F  F        1  F sp2 368,369,405
C       14.39307983      10.53274583      10.53269530       0.00000000        7  F  F        1  F sp2 372,373,406
C       10.33756734       6.64756971      10.15677133       0.00000000        7  F  F        1  F sp2 377,378,407
C       12.03573672       7.83831669      11.53436800       0.00000000        7  F  F        1  F sp2 377,397,408
C       13.03699145       8.73977912      11.61714842       0.00000000        7  F  F        1  F sp2 373,396,409
H        7.15767882       6.99610531       7.78640307       0.00000000        7  F  F        0  F -  386
H        6.56485330       7.86893803       3.89661363       0.00000000        7  F  F        0  F -  387
H        7.35293211       8.47314939       2.10007091       0.00000000        7  F  F        0  F -  388
H       10.19711594      10.51855545       0.14004429       0.00000000        7  F  F        0  F -  389
H       12.10553158      11.18102205       0.07417600       0.00000000        7  F  F        0  F -  390
H       15.49704503      12.14895520       2.00126848       0.00000000        7  F  F        0  F -  391
H       16.71009701      11.87435894       3.63610752       0.00000000        7  F  F        0  F -  392
H       16.89931865      11.42698860       7.61876531       0.00000000        7  F  F        0  F -  393
H       14.78789473      10.73315380      11.37236762       0.00000000        7  F  F        0  F -  394
H       10.14420971       6.09514078      10.90446541       0.00000000        7  F  F        0  F -  395
H       11.80136384       7.32572040      12.29808410       0.00000000        7  F  F        0  F -  396
H       13.49195057       8.87321847      12.43961190       0.00000000        7  F  F        0  F -  397
C        4.74260416       6.64806762       7.40276480       0.00000000        7  F  F        0  F sp3 380,411,412,413
H        3.82579260       6.40558642       7.43391872       0.00000000        7  F  F        0  F -  410
H        5.27166647       5.92211775       7.71015014       0.00000000        7  F  F        0  F -  410
H        4.88908721       7.40513673       7.95700787       0.00000000        7  F  F        0  F -  410
C        4.89081054       5.82054452       5.06325376       0.00000000        7  F  F        0  F sp3 380,415,416,417
H        3.98089230       5.55416374       5.09885824       0.00000000        7  F  F        0  F -  414
H        5.44055281       5.10604654       5.36025446       0.00000000        7  F  F        0  F -  414
H        5.11829010       6.04709266       4.17017472       0.00000000        7  F  F        0  F -  414
C        4.27041174       8.20228744       5.54065050       0.00000000        7  F  F        0  F sp3 380,419,420,421
H        3.35360018       7.96179787       5.59257370       0.00000000        7  F  F        0  F -  418
H        4.43068143       8.95761387       6.09341005       0.00000000        7  F  F        0  F -  418
H        4.49099798       8.41489415       4.64252749       0.00000000        7  F  F        0  F -  418
C        7.48614552      11.04608898      -0.66461696       0.00000000        7  F  F        0  F sp3 381,423,424,425
H        8.31162059      11.50167480      -0.77439744       0.00000000        7  F  F        0  F -  422
H        6.98120983      11.11081702      -1.46571776       0.00000000        7  F  F        0  F -  422
H        7.00016646      11.44192584       0.04747264       0.00000000        7  F  F        0  F -  422
C        6.42974423       8.88765780      -0.14538496       0.00000000        7  F  F        0  F sp3 381,427,428,429
H        6.55554732       7.96652800       0.05340672       0.00000000        7  F  F        0  F -  426
H        5.93342519       8.97230216      -0.95241984       0.00000000        7  F  F        0  F -  426
H        5.95410515       9.30341098       0.56373760       0.00000000        7  F  F        0  F -  426
C        8.54944013       8.94740676      -1.48352000       0.00000000        7  F  F        0  F sp3 381,431,432,433
H        8.72521979       8.02876650      -1.30549760       0.00000000        7  F  F        0  F -  430
H        8.03933445       9.02209296      -2.27868672       0.00000000        7  F  F        0  F -  430
H        9.36974521       9.41295074      -1.58736640       0.00000000        7  F  F        0  F -  430
C       13.50918387      12.32571254      -1.60042138       0.00000000        7  F  F        0  F sp3 382,435,436,437
H       13.91588975      12.70661216      -2.36977485       0.00000000        7  F  F        0  F -  434
H       13.25413103      11.42947814      -1.78497126       0.00000000        7  F  F        0  F -  434
H       12.74057869      12.83357870      -1.36810214       0.00000000        7  F  F        0  F -  434
C       14.91886781      13.78458298      -0.19819827       0.00000000        7  F  F        0  F sp3 382,439,440,441
H       15.29283042      14.16050352      -0.98654080       0.00000000        7  F  F        0  F -  438
H       15.56511656      13.80200976       0.49697920       0.00000000        7  F  F        0  F -  438
H       14.15887928      14.29244914       0.06319795       0.00000000        7  F  F        0  F -  438
C       15.72366292      11.49669572      -0.83106790       0.00000000        7  F  F        0  F sp3 382,443,444,445
H       16.11141217      11.85518948      -1.62000384       0.00000000        7  F  F        0  F -  442
H       16.35612503      11.53154928      -0.12402227       0.00000000        7  F  F        0  F -  442
H       15.46861008      10.59548224      -0.98446387       0.00000000        7  F  F        0  F -  442
C       19.20478952      10.87207013       4.68228582       0.00000000        7  F  F        0  F sp3 383,447,448,449
H       20.14055771      11.02094463       4.62502195       0.00000000        7  F  F        0  F -  446
H       19.04279650      10.02039850       5.07067136       0.00000000        7  F  F        0  F -  446
H       18.82738025      10.89995298       3.81234970       0.00000000        7  F  F        0  F -  446
C       18.76706370      13.32302226       4.90837427       0.00000000        7  F  F        0  F sp3 383,451,452,453
H       19.69593857      13.50650136       4.86149504       0.00000000        7  F  F        0  F -  450
H       18.33795453      13.98972108       5.43205683       0.00000000        7  F  F        0  F -  450
H       18.39999441      13.32426703       4.03309747       0.00000000        7  F  F        0  F -  450
C       19.21512950      11.95726062       6.92477466       0.00000000        7  F  F        0  F sp3 383,455,456,457
H       20.14400437      12.13401796       6.82864256       0.00000000        7  F  F        0  F -  454
H       19.09449640      11.10832748       7.33392947       0.00000000        7  F  F        0  F -  454
H       18.82048693      12.63192596       7.46655616       0.00000000        7  F  F        0  F -  454
C       15.50480001      13.62799091       8.59818522       0.00000000        7  F  F        0  F sp3 384,459,460,461
H       15.98560908      14.41120020       8.83732864       0.00000000        7  F  F        0  F -  458
H       15.88737927      13.24609548       7.81815040       0.00000000        7  F  F        0  F -  458
H       14.59832843      13.85379219       8.42758042       0.00000000        7  F  F        0  F -  458
C       17.02357074      12.35459120      10.18228787       0.00000000        7  F  F        0  F sp3 384,463,464,465
H       17.44509726      13.18883606      10.35229926       0.00000000        7  F  F        0  F -  462
H       17.02374307      11.83203676      10.97508096       0.00000000        7  F  F        0  F -  462
H       17.49610782      11.89377735       9.49986867       0.00000000        7  F  F        0  F -  462
C       14.85682793      13.27422728      10.92938854       0.00000000        7  F  F        0  F sp3 384,467,468,469
H       15.30489373      14.08681314      11.13352090       0.00000000        7  F  F        0  F -  466
H       14.86889124      12.70561634      11.68954419       0.00000000        7  F  F        0  F -  466
H       13.95724967      13.46044487      10.68787149       0.00000000        7  F  F        0  F -  466
C        9.87295757       3.97728910       9.41352781       0.00000000        7  F  F        0  F sp3 385,471,472,473
H        9.46797502       3.12038944       9.35032986       0.00000000        7  F  F        0  F -  470
H       10.05390722       4.17545649      10.32411238       0.00000000        7  F  F        0  F -  470
H       10.68464600       3.98002760       8.92188928       0.00000000        7  F  F        0  F -  470
C        7.63262857       5.00870553       9.70726477       0.00000000        7  F  F        0  F sp3 385,475,476,477
H        7.21558271       4.16226193       9.60312166       0.00000000        7  F  F        0  F -  474
H        7.86355479       5.13766370      10.61903616       0.00000000        7  F  F        0  F -  474
H        7.03635639       5.69382693       9.43192346       0.00000000        7  F  F        0  F -  474
C        8.62181999       4.60166574       7.40988570       0.00000000        7  F  F        0  F sp3 385,479,480,481
H        8.18064751       3.76119703       7.42027034       0.00000000        7  F  F        0  F -  478
H        9.44557173       4.51951092       6.94613734       0.00000000        7  F  F        0  F -  478
H        8.07552438       5.24297124       6.97254400       0.00000000        7  F  F        0  F -  478
C        8.75451640       4.93675782       2.43890688       0.00000000        8  F  F        0  F sp3 483,484,485,486
H        8.51325020       4.22723892       3.02638080       0.00000000        8  F  F        0  F -  482
H        8.49601690       4.71518876       1.55472896       0.00000000        8  F  F        0  F -  482
H        8.30645060       5.73341062       2.70594048       0.00000000        8  F  F        0  F -  482
C       10.16075368       5.20811768       2.59912704       0.00000000        8  F  F        0  F sp3 482,487,488,489
H       10.58641619       4.39901718       2.33802752       0.00000000        8  F  F        0  F -  486
H       10.39684989       5.41723904       3.49220608       0.00000000        8  F  F        0  F -  486
C       10.81389575       6.03464496       1.48055296       0.00000000        8  F  F        0  F sp3 486,490,491,492
H       10.50369635       5.88527256       0.59637504       0.00000000        8  F  F        0  F -  489
H       10.47612307       6.86615132       1.79802624       0.00000000        8  F  F        0  F -  489
C       12.01505676       6.31347344       1.51022336       0.00000000        8  F  F        0  F sp3 489,493,494,495
H       12.34765945       5.42470766       1.50132224       0.00000000        8  F  F        0  F -  492
H       12.30285287       6.75412202       2.29945600       0.00000000        8  F  F        0  F -  492
C       12.60271229       7.11261578       0.43615488       0.00000000        8  F  F        0  F sp3 492,496,497,498
H       12.71817540       6.49520986      -0.27593472       0.00000000        8  F  F        0  F -  495
H       11.99782346       7.79474974       0.16912128       0.00000000        8  F  F        0  F -  495
C       13.81938327       7.53583758       0.73879296       0.00000000        8  F  F        0  F sp3 495,499,500,501
H       14.14681597       7.98395478      -0.03263744       0.00000000        8  F  F        0  F -  498
H       14.43633541       6.86366178       0.99989248       0.00000000        8  F  F        0  F -  498
H       13.71426014       8.16320166       1.44494848       0.00000000        8  F  F        0  F -  498
C       12.17704978       1.66301272      10.72584960       0.00000000        9  F  F        0  F sp3 503,504,505,506
H       11.33434141       1.78251064      11.14716928       0.00000000        9  F  F        0  F -  502
H       12.49069584       0.78171556      10.88903680       0.00000000        9  F  F        0  F -  502
H       12.08571329       1.79744788       9.79123200       0.00000000        9  F  F        0  F -  502
C       13.05594808       2.58414252      10.92760832       0.00000000        9  F  F        0  F sp3 502,507,508,509
H       13.07318138       2.42232242      11.86222592       0.00000000        9  F  F        0  F -  506
H       12.66819883       3.43805474      10.76145408       0.00000000        9  F  F        0  F -  506
C       14.36050889       2.89533502      10.68134400       0.00000000        9  F  F        0  F sp3 506,510,511,512
H       14.87578456       2.11859854      10.85936640       0.00000000        9  F  F        0  F -  509
H       14.47252534       3.14428902       9.79123200       0.00000000        9  F  F        0  F -  509
C       14.93093112       3.87621378      11.87409408       0.00000000        9  F  F        0  F sp3 509,513,514,515
H       14.55869184       3.68451920      12.72563456       0.00000000        9  F  F        0  F -  512
H       14.57247848       4.69278290      11.54771968       0.00000000        9  F  F        0  F -  512
C       15.99250240       3.85131838      11.35782912       0.00000000        9  F  F        0  F sp3 512,516,517,518
H       16.31993510       2.96255260      11.39343360       0.00000000        9  F  F        0  F -  515
H       16.30270180       4.27454018      10.56859648       0.00000000        9  F  F        0  F -  515
C       16.37680499       4.54590004      12.67816192       0.00000000        9  F  F        0  F sp3 515,519,520,521
H       17.32463649       4.53345234      12.63662336       0.00000000        9  F  F        0  F -  518
H       16.09073221       4.13263640      13.48222976       0.00000000        9  F  F        0  F -  518
H       16.07177558       5.44462398      12.65442560       0.00000000        9  F  F        0  F -  518
C        1.96097721      15.98683006       9.20375808       0.00000000       10  F  F        3  F sp2 523,527,528
C        2.43041230      15.37515009      10.37870592       0.00000000       10  F  F        3  F sp2 522,524,532
C        3.67930955      14.71716466      10.39057408       0.00000000       10  F  F        3  F sp2 523,525,536
C        4.40913981      14.58497009       9.17705472       0.00000000       10  F  F        3  F sp2 524,526,540
C        3.91368243      15.14710822       7.99023872       0.00000000       10  F  F        3  F sp2 525,527,544
C        2.70200911      15.89222754       8.00804096       0.00000000       10  F  F        3  F sp2 522,526,549
C        0.68519601      16.63933850       9.17675802       0.00000000       10  F  F        3  F sp2 522,529,531
C        0.24212787      17.27790551       7.99795302       0.00000000       10  F  F        2  F sp2 528,553,560
C       -1.99251415      17.48229674       8.95719706       0.00000000       10  F  F        1  F sp2 554,560,561
C       -0.16354402      16.58207908      10.31076070       0.00000000       10  F  F        2  F sp2 528,533,561
C        1.63164884      15.41572959      11.58332416       0.00000000       10  F  F        3  F sp2 523,533,535
C        0.34087467      16.00301207      11.55840102       0.00000000       10  F  F        2  F sp2 531,532,562
C        0.02516062      15.40328189      13.90978022       0.00000000       10  F  F        1  F sp2 555,562,563
C        2.10521993      14.81823999      12.77310720       0.00000000       10  F  F        2  F sp2 532,537,563
C        4.21560985      14.19012905      11.60706048       0.00000000       10  F  F        3  F sp2 524,537,539
C        3.45200232      14.22348888      12.79595341       0.00000000       10  F  F        2  F sp2 535,536,564
C        5.27321747      13.14277957      14.00264858       0.00000000       10  F  F        1  F sp2 556,564,565
C        5.53309563      13.65662062      11.63376384       0.00000000       10  F  F        2  F sp2 536,541,565
C        5.70835829      13.98424409       9.17705472       0.00000000       10  F  F        3  F sp2 525,541,543
C        6.32755076      13.64043861      10.39650816       0.00000000       10  F  F        2  F sp2 539,540,566
C        8.42501570      13.25182142       9.22156032       0.00000000       10  F  F        1  F sp2 557,566,567
C        6.40889194      13.81022524       7.96056832       0.00000000       10  F  F        2  F sp2 540,545,567
C        4.62317739      14.94022745       6.74111488       0.00000000       10  F  F        3  F sp2 526,545,548
C        5.75023521      14.08681314       6.68770816       0.00000000       10  F  F        2  F sp2 543,544,546
C        6.19675001      13.63247209       5.39407872       0.00000000       10  F  F        1  F sp2 545,558,568
C        4.82084334      15.38660197       4.35858176       0.00000000       10  F  F        2  F sp2 548,568,571
C        4.15701663      15.60767312       5.58693632       0.00000000       10  F  F        3  F sp2 544,547,550
C        2.29082257      16.62141381       6.83606016       0.00000000       10  F  F        3  F sp2 527,550,553
C        3.05184510      16.49121087       5.64924416       0.00000000       10  F  F        3  F sp2 548,549,551
C        2.70252611      17.26197245       4.52087885       0.00000000       10  F  F        2  F sp2 550,569,570
C        1.00849272      18.46516713       5.85189299       0.00000000       10  F  F        1  F sp2 553,559,569
C        1.16324775      17.48628001       6.88560973       0.00000000       10  F  F        2  F sp2 529,549,552
C       -3.48284993      17.87166080       8.86254848       0.00000000       10  F  F        0  F sp3 530,584,588,592
C       -0.85649501      15.36369820      15.16394803       0.00000000       10  F  F        0  F sp3 534,596,600,604
C        5.87483197      12.54753055      15.28589338       0.00000000       10  F  F        0  F sp3 538,608,612,616
C        9.93396345      12.94535905       9.29365939       0.00000000       10  F  F        0  F sp3 542,620,624,628
C        6.95897887      12.30231086       5.09529779       0.00000000       10  F  F        0  F sp3 546,632,636,640
C        0.28090279      19.84213171       5.97176141       0.00000000       10  F  F        0  F sp3 552,644,648,652
C       -1.12085383      17.59905617       7.88342528       0.00000000       10  F  F        1  F sp2 529,530,572
C       -1.48309780      17.03393059      10.17872742       0.00000000       10  F  F        1  F sp2 530,531,573
C       -0.41497786      15.99678822      12.73512909       0.00000000       10  F  F        1  F sp2 533,534,574
C        1.28284685      14.81326091      13.90651648       0.00000000       10  F  F        1  F sp2 534,535,575
C        4.00863791      13.69819594      13.96704410       0.00000000       10  F  F        1  F sp2 537,538,576
C        6.01666203      13.14004107      12.82325018       0.00000000       10  F  F        1  F sp2 538,539,577
C        7.67485016      13.26974611      10.38434330       0.00000000       10  F  F        1  F sp2 541,542,578
C        7.78428161      13.50251810       8.02346957       0.00000000       10  F  F        1  F sp2 542,543,579
C        5.77642983      14.36265417       4.30250470       0.00000000       10  F  F        1  F sp2 546,547,580
C        1.72091734      18.24783029       4.67842867       0.00000000       10  F  F        1  F sp2 551,552,581
C        3.41908672      17.05708331       3.30083200       0.00000000       10  F  F        1  F sp2 551,571,582
C        4.42034145      16.15562088       3.21805158       0.00000000       10  F  F        1  F sp2 547,570,583
H       -1.45897118      17.89929469       7.04879693       0.00000000       10  F  F        0  F -  560
H       -2.05179670      17.02646197      10.93858637       0.00000000       10  F  F        0  F -  561
H       -1.26371789      16.42225061      12.73512909       0.00000000       10  F  F        0  F -  562
H        1.58046594      14.37684455      14.69515571       0.00000000       10  F  F        0  F -  563
H        3.48888159      13.71437795      14.76102400       0.00000000       10  F  F        0  F -  564
H        6.88039503      12.74644480      12.83393152       0.00000000       10  F  F        0  F -  565
H        8.09344701      13.02104106      11.19909248       0.00000000       10  F  F        0  F -  566
H        8.28266865      13.46841140       7.21643469       0.00000000       10  F  F        0  F -  567
H        6.17124473      14.16224620       3.46283238       0.00000000       10  F  F        0  F -  568
H        1.52755971      18.80025922       3.93073459       0.00000000       10  F  F        0  F -  569
H        3.18471384      17.56967960       2.53711590       0.00000000       10  F  F        0  F -  570
H        4.87530057      16.02218153       2.39558810       0.00000000       10  F  F        0  F -  571
C       -3.87404584      18.24733238       7.43243520       0.00000000       10  F  F        0  F sp3 554,585,586,587
H       -4.79085740      18.48981358       7.40128128       0.00000000       10  F  F        0  F -  584
H       -3.34498353      18.97328225       7.12504986       0.00000000       10  F  F        0  F -  584
H       -3.72756279      17.49026327       6.87819213       0.00000000       10  F  F        0  F -  584
C       -3.72583946      19.07485548       9.77194624       0.00000000       10  F  F        0  F sp3 554,589,590,591
H       -4.63575770      19.34123626       9.73634176       0.00000000       10  F  F        0  F -  588
H       -3.17609719      19.78935346       9.47494554       0.00000000       10  F  F        0  F -  588
H       -3.49835990      18.84830734      10.66502528       0.00000000       10  F  F        0  F -  588
C       -4.34623826      16.69311256       9.29454950       0.00000000       10  F  F        0  F sp3 554,593,594,595
H       -5.26304982      16.93360213       9.24262630       0.00000000       10  F  F        0  F -  592
H       -4.18596857      15.93778613       8.74178995       0.00000000       10  F  F        0  F -  592
H       -4.12565202      16.48050585      10.19267251       0.00000000       10  F  F        0  F -  592
C       -1.13050448      13.84931102      15.49981696       0.00000000       10  F  F        0  F sp3 555,597,598,599
H       -0.30502941      13.39372520      15.60959744       0.00000000       10  F  F        0  F -  596
H       -1.63544017      13.78458298      16.30091776       0.00000000       10  F  F        0  F -  596
H       -1.61648354      13.45347416      14.78772736       0.00000000       10  F  F        0  F -  596
C       -2.18690577      16.00774220      14.98058496       0.00000000       10  F  F        0  F sp3 555,601,602,603
H       -2.06110268      16.92887200      14.78179328       0.00000000       10  F  F        0  F -  600
H       -2.68322481      15.92309784      15.78761984       0.00000000       10  F  F        0  F -  600
H       -2.66254485      15.59198902      14.27146240       0.00000000       10  F  F        0  F -  600
C       -0.06720987      15.94799324      16.31872000       0.00000000       10  F  F        0  F sp3 555,605,606,607
H        0.10856979      16.86663350      16.14069760       0.00000000       10  F  F        0  F -  604
H       -0.57731555      15.87330704      17.11388672       0.00000000       10  F  F        0  F -  604
H        0.75309521      15.48244926      16.42256640       0.00000000       10  F  F        0  F -  604
C        4.89253387      12.56968746      16.43562138       0.00000000       10  F  F        0  F sp3 556,609,610,611
H        5.29923975      12.18878784      17.20497485       0.00000000       10  F  F        0  F -  608
H        4.63748103      13.46592186      16.62017126       0.00000000       10  F  F        0  F -  608
H        4.12392869      12.06182130      16.20330214       0.00000000       10  F  F        0  F -  608
C        6.30221781      11.11081702      15.03339827       0.00000000       10  F  F        0  F sp3 556,613,614,615
H        6.67618042      10.73489648      15.82174080       0.00000000       10  F  F        0  F -  612
H        6.94846656      11.09339024      14.33822080       0.00000000       10  F  F        0  F -  612
H        5.54222928      10.60295086      14.77200205       0.00000000       10  F  F        0  F -  612
C        7.10701292      13.39870428      15.66626790       0.00000000       10  F  F        0  F sp3 556,617,618,619
H        7.49476217      13.04021052      16.45520384       0.00000000       10  F  F        0  F -  616
H        7.73947503      13.36385072      14.95922227       0.00000000       10  F  F        0  F -  616
H        6.85196008      14.29991776      15.81966387       0.00000000       10  F  F        0  F -  616
C       10.58813952      14.02332987      10.15291418       0.00000000       10  F  F        0  F sp3 557,621,622,623
H       11.52390771      13.87445537      10.21017805       0.00000000       10  F  F        0  F -  620
H       10.42614650      14.87500150       9.76452864       0.00000000       10  F  F        0  F -  620
H       10.21073025      13.99544702      11.02285030       0.00000000       10  F  F        0  F -  620
C       10.15041370      11.57237774       9.92682573       0.00000000       10  F  F        0  F sp3 557,625,626,627
H       11.07928857      11.38889864       9.97370496       0.00000000       10  F  F        0  F -  624
H        9.72130453      10.90567892       9.40314317       0.00000000       10  F  F        0  F -  624
H        9.78334441      11.57113297      10.80210253       0.00000000       10  F  F        0  F -  624
C       10.59847950      12.93813938       7.91042534       0.00000000       10  F  F        0  F sp3 557,629,630,631
H       11.52735437      12.76138204       8.00655744       0.00000000       10  F  F        0  F -  628
H       10.47784640      13.78707252       7.50127053       0.00000000       10  F  F        0  F -  628
H       10.20383693      12.26347404       7.36864384       0.00000000       10  F  F        0  F -  628
C        6.88815001      11.26740909       6.23701478       0.00000000       10  F  F        0  F sp3 558,633,634,635
H        7.36895908      10.48419980       5.99787136       0.00000000       10  F  F        0  F -  632
H        7.27072927      11.64930452       7.01704960       0.00000000       10  F  F        0  F -  632
H        5.98167843      11.04160781       6.40761958       0.00000000       10  F  F        0  F -  632
C        8.40692074      12.54080880       4.65291213       0.00000000       10  F  F        0  F sp3 558,637,638,639
H        8.82844726      11.70656394       4.48290074       0.00000000       10  F  F        0  F -  636
H        8.40709307      13.06336324       3.86011904       0.00000000       10  F  F        0  F -  636
H        8.87945783      13.00162265       5.33533133       0.00000000       10  F  F        0  F -  636
C        6.24017793      11.62117272       3.90581146       0.00000000       10  F  F        0  F sp3 558,641,642,643
H        6.68824373      10.80858686       3.70167910       0.00000000       10  F  F        0  F -  640
H        6.25224124      12.18978366       3.14565581       0.00000000       10  F  F        0  F -  640
H        5.34059967      11.43495513       4.14732851       0.00000000       10  F  F        0  F -  640
C        1.25630757      20.91811090       5.42167219       0.00000000       10  F  F        0  F sp3 559,645,646,647
H        0.85132502      21.77501056       5.48487014       0.00000000       10  F  F        0  F -  644
H        1.43725722      20.71994351       4.51108762       0.00000000       10  F  F        0  F -  644
H        2.06799600      20.91537240       5.91331072       0.00000000       10  F  F        0  F -  644
C       -0.98402143      19.88669447       5.12793523       0.00000000       10  F  F        0  F sp3 559,649,650,651
H       -1.40106729      20.73313807       5.23207834       0.00000000       10  F  F        0  F -  648
H       -0.75309521      19.75773630       4.21616384       0.00000000       10  F  F        0  F -  648
H       -1.58029361      19.20157307       5.40327654       0.00000000       10  F  F        0  F -  648
C        0.00516999      20.29373426       7.42531430       0.00000000       10  F  F        0  F sp3 559,653,654,655
H       -0.43600249      21.13420297       7.41492966       0.00000000       10  F  F        0  F -  652
H        0.82892173      20.37588908       7.88906266       0.00000000       10  F  F        0  F -  652
H       -0.54112562      19.65242876       7.86265600       0.00000000       10  F  F        0  F -  652
C        0.13786640      19.95864218      12.39629312       0.00000000       11  F  F        0  F sp3 657,658,659,660
H       -0.10339980      20.66816108      11.80881920       0.00000000       11  F  F        0  F -  656
H       -0.12063310      20.18021124      13.28047104       0.00000000       11  F  F        0  F -  656
H       -0.31019940      19.16198938      12.12925952       0.00000000       11  F  F        0  F -  656
C        1.54410368      19.68728232      12.23607296       0.00000000       11  F  F        0  F sp3 656,661,662,663
H        1.96976619      20.49638282      12.49717248       0.00000000       11  F  F        0  F -  660
H        1.78019989      19.47816096      11.34299392       0.00000000       11  F  F        0  F -  660
C        2.19724575      18.86075504      13.35464704       0.00000000       11  F  F        0  F sp3 660,664,665,666
H        1.88704635      19.01012744      14.23882496       0.00000000       11  F  F        0  F -  663
H        1.85947307      18.02924868      13.03717376       0.00000000       11  F  F        0  F -  663
C        3.39840676      18.58192656      13.32497664       0.00000000       11  F  F        0  F sp3 663,667,668,669
H        3.73100945      19.47069234      13.33387776       0.00000000       11  F  F        0  F -  666
H        3.68620287      18.14127798      12.53574400       0.00000000       11  F  F        0  F -  666
C        3.98606229      17.78278422      14.39904512       0.00000000       11  F  F        0  F sp3 666,670,671,672
H        4.10152540      18.40019014      15.11113472       0.00000000       11  F  F        0  F -  669
H        3.38117346      17.10065026      14.66607872       0.00000000       11  F  F        0  F -  669
C        5.20273327      17.35956242      14.09640704       0.00000000       11  F  F        0  F sp3 669,673,674,675
H        5.53016597      16.91144522      14.86783744       0.00000000       11  F  F        0  F -  672
H        5.81968541      18.03173822      13.83530752       0.00000000       11  F  F        0  F -  672
H        5.09761014      16.73219834      13.39025152       0.00000000       11  F  F        0  F -  672
C        3.56039978      23.23238728       4.10935040       0.00000000       12  F  F        0  F sp3 677,678,679,680
H        2.71769141      23.11288936       3.68803072       0.00000000       12  F  F        0  F -  676
H        3.87404584      24.11368444       3.94616320       0.00000000       12  F  F        0  F -  676
H        3.46906329      23.09795212       5.04396800       0.00000000       12  F  F        0  F -  676
C        4.43929808      22.31125748       3.90759168       0.00000000       12  F  F        0  F sp3 676,681,682,683
H        4.45653138      22.47307758       2.97297408       0.00000000       12  F  F        0  F -  680
H        4.05154883      21.45734526       4.07374592       0.00000000       12  F  F        0  F -  680
C        5.74385889      22.00006498       4.15385600       0.00000000       12  F  F        0  F sp3 680,684,685,686
H        6.25913456      22.77680146       3.97583360       0.00000000       12  F  F        0  F -  683
H        5.85587534      21.75111098       5.04396800       0.00000000       12  F  F        0  F -  683
C        6.31428112      21.01918622       2.96110592       0.00000000       12  F  F        0  F sp3 683,687,688,689
H        5.94204184      21.21088080       2.10956544       0.00000000       12  F  F        0  F -  686
H        5.95582848      20.20261710       3.28748032       0.00000000       12  F  F        0  F -  686
C        7.37585240      21.04408162       3.47737088       0.00000000       12  F  F        0  F sp3 686,690,691,692
H        7.70328510      21.93284740       3.44176640       0.00000000       12  F  F        0  F -  689
H        7.68605180      20.62085982       4.26660352       0.00000000       12  F  F        0  F -  689
C        7.76015499      20.34949996       2.15703808       0.00000000       12  F  F        0  F sp3 689,693,694,695
H        8.70798649      20.36194766       2.19857664       0.00000000       12  F  F        0  F -  692
H        7.47408221      20.76276360       1.35297024       0.00000000       12  F  F        0  F -  692
H        7.45512558      19.45077602       2.18077440       0.00000000       12  F  F        0  F -  692
C       15.27232279      21.35626994      24.03895808       0.00000000       13  F  F        3  F sp2 697,701,702
C       14.80288770      21.96794991      25.21390592       0.00000000       13  F  F        3  F sp2 696,698,706
C       13.55399045      22.62593534      25.22577408       0.00000000       13  F  F        3  F sp2 697,699,710
C       12.82416019      22.75812991      24.01225472       0.00000000       13  F  F        3  F sp2 698,700,714
C       13.31961757      22.19599178      22.82543872       0.00000000       13  F  F        3  F sp2 699,701,718
C       14.53129089      21.45087246      22.84324096       0.00000000       13  F  F        3  F sp2 696,700,723
C       16.54810399      20.70376150      24.01195802       0.00000000       13  F  F        3  F sp2 696,703,705
C       16.99117213      20.06519449      22.83315302       0.00000000       13  F  F        2  F sp2 702,727,734
C       19.22581415      19.86080326      23.79239706       0.00000000       13  F  F        1  F sp2 728,734,735
C       17.39684402      20.76102092      25.14596070       0.00000000       13  F  F        2  F sp2 702,707,735
C       15.60165116      21.92737041      26.41852416       0.00000000       13  F  F        3  F sp2 697,707,709
C       16.89242533      21.34008793      26.39360102       0.00000000       13  F  F        2  F sp2 705,706,736
C       17.20813938      21.93981811      28.74498022       0.00000000       13  F  F        1  F sp2 729,736,737
C       15.12808007      22.52486001      27.60830720       0.00000000       13  F  F        2  F sp2 706,711,737
C       13.01769015      23.15297095      26.44226048       0.00000000       13  F  F        3  F sp2 698,711,713
C       13.78129768      23.11961112      27.63115341       0.00000000       13  F  F        2  F sp2 709,710,738
C       11.96008253      24.20032043      28.83784858       0.00000000       13  F  F        1  F sp2 730,738,739
C       11.70020437      23.68647938      26.46896384       0.00000000       13  F  F        2  F sp2 710,715,739
C       11.52494171      23.35885591      24.01225472       0.00000000       13  F  F        3  F sp2 699,715,717
C       10.90574924      23.70266139      25.23170816       0.00000000       13  F  F        2  F sp2 713,714,740
C        8.80828430      24.09127858      24.05676032       0.00000000       13  F  F        1  F sp2 731,740,741
C       10.82440806      23.53287476      22.79576832       0.00000000       13  F  F        2  F sp2 714,719,741
C       12.61012261      22.40287255      21.57631488       0.00000000       13  F  F        3  F sp2 700,719,722
C       11.48306479      23.25628686      21.52290816       0.00000000       13  F  F        2  F sp2 717,718,720
C       11.03654999      23.71062791      20.22927872       0.00000000       13  F  F        1  F sp2 719,732,742
C       12.41245666      21.95649803      19.19378176       0.00000000       13  F  F        2  F sp2 722,742,745
C       13.07628337      21.73542688      20.42213632       0.00000000       13  F  F        3  F sp2 718,721,724
C       14.94247743      20.72168619      21.67126016       0.00000000       13  F  F        3  F sp2 701,724,727
C       14.18145490      20.85188913      20.48444416       0.00000000       13  F  F        3  F sp2 722,723,725
C       14.53077389      20.08112755      19.35607885       0.00000000       13  F  F        2  F sp2 724,743,744
C       16.22480728      18.87793287      20.68709299       0.00000000       13  F  F        1  F sp2 727,733,743
C       16.07005225      19.85681999      21.72080973       0.00000000       13  F  F        2  F sp2 703,723,726
C       20.71614993      19.47143920      23.69774848       0.00000000       13  F  F        0  F sp3 704,758,762,766
C       18.08979501      21.97940180      29.99914803       0.00000000       13  F  F        0  F sp3 708,770,774,778
C       11.35846803      24.79556945      30.12109338       0.00000000       13  F  F        0  F sp3 712,782,786,790
C        7.29933655      24.39774095      24.12885939       0.00000000       13  F  F        0  F sp3 716,794,798,802
C       10.27432113      25.04078914      19.93049779       0.00000000       13  F  F        0  F sp3 720,806,810,814
C       16.95239721      17.50096829      20.80696141       0.00000000       13  F  F        0  F sp3 726,818,822,826
C       18.35415383      19.74404383      22.71862528       0.00000000       13  F  F        1  F sp2 703,704,746
C       18.71639780      20.30916941      25.01392742       0.00000000       13  F  F        1  F sp2 704,705,747
C       17.64827786      21.34631178      27.57032909       0.00000000       13  F  F        1  F sp2 707,708,748
C       15.95045315      22.52983909      28.74171648       0.00000000       13  F  F        1  F sp2 708,709,749
C       13.22466209      23.64490406      28.80224410       0.00000000       13  F  F        1  F sp2 711,712,750
C       11.21663797      24.20305893      27.65845018       0.00000000       13  F  F        1  F sp2 712,713,751
C        9.55844985      24.07335389      25.21954330       0.00000000       13  F  F        1  F sp2 715,716,752
C        9.44901839      23.84058190      22.85866957       0.00000000       13  F  F        1  F sp2 716,717,753
C       11.45687017      22.98044583      19.13770470       0.00000000       13  F  F        1  F sp2 720,721,754
C       15.51238266      19.09526971      19.51362867       0.00000000       13  F  F        1  F sp2 725,726,755
C       13.81421328      20.28601669      18.13603200       0.00000000       13  F  F        1  F sp2 725,745,756
C       12.81295855      21.18747912      18.05325158       0.00000000       13  F  F        1  F sp2 721,744,757
H       18.69227118      19.44380531      21.88399693       0.00000000       13  F  F        0  F -  734
H       19.28509670      20.31663803      25.77378637       0.00000000       13  F  F        0  F -  735
H       18.49701789      20.92084939      27.57032909       0.00000000       13  F  F        0  F -  736
H       15.65283406      22.96625545      29.53035571       0.00000000       13  F  F        0  F -  737
H       13.74441842      23.62872205      29.59622400       0.00000000       13  F  F        0  F -  738
H       10.35290497      24.59665520      27.66913152       0.00000000       13  F  F        0  F -  739
H        9.13985299      24.32205894      26.03429248       0.00000000       13  F  F        0  F -  740
H        8.95063135      23.87468860      22.05163469       0.00000000       13  F  F        0  F -  741
H       11.06205527      23.18085380      18.29803238       0.00000000       13  F  F        0  F -  742
H       15.70574029      18.54284078      18.76593459       0.00000000       13  F  F        0  F -  743
H       14.04858616      19.77342040      17.37231590       0.00000000       13  F  F        0  F -  744
H       12.35799943      21.32091847      17.23078810       0.00000000       13  F  F        0  F -  745
C       21.10734584      19.09576762      22.26763520       0.00000000       13  F  F        0  F sp3 728,759,760,761
H       22.02415740      18.85328642      22.23648128       0.00000000       13  F  F        0  F -  758
H       20.57828353      18.36981775      21.96024986       0.00000000       13  F  F        0  F -  758
H       20.96086279      19.85283673      21.71339213       0.00000000       13  F  F        0  F -  758
C       20.95913946      18.26824452      24.60714624       0.00000000       13  F  F        0  F sp3 728,763,764,765
H       21.86905770      18.00186374      24.57154176       0.00000000       13  F  F        0  F -  762
H       20.40939719      17.55374654      24.31014554       0.00000000       13  F  F        0  F -  762
H       20.73165990      18.49479266      25.50022528       0.00000000       13  F  F        0  F -  762
C       21.57953826      20.64998744      24.12974950       0.00000000       13  F  F        0  F sp3 728,767,768,769
H       22.49634982      20.40949787      24.07782630       0.00000000       13  F  F        0  F -  766
H       21.41926857      21.40531387      23.57698995       0.00000000       13  F  F        0  F -  766
H       21.35895202      20.86259415      25.02787251       0.00000000       13  F  F        0  F -  766
C       18.36380448      23.49378898      30.33501696       0.00000000       13  F  F        0  F sp3 729,771,772,773
H       17.53832941      23.94937480      30.44479744       0.00000000       13  F  F        0  F -  770
H       18.86874017      23.55851702      31.13611776       0.00000000       13  F  F        0  F -  770
H       18.84978354      23.88962584      29.62292736       0.00000000       13  F  F        0  F -  770
C       19.42020577      21.33535780      29.81578496       0.00000000       13  F  F        0  F sp3 729,775,776,777
H       19.29440268      20.41422800      29.61699328       0.00000000       13  F  F        0  F -  774
H       19.91652481      21.42000216      30.62281984       0.00000000       13  F  F        0  F -  774
H       19.89584485      21.75111098      29.10666240       0.00000000       13  F  F        0  F -  774
C       17.30050987      21.39510676      31.15392000       0.00000000       13  F  F        0  F sp3 729,779,780,781
H       17.12473021      20.47646650      30.97589760       0.00000000       13  F  F        0  F -  778
H       17.81061555      21.46979296      31.94908672       0.00000000       13  F  F        0  F -  778
H       16.48020479      21.86065074      31.25776640       0.00000000       13  F  F        0  F -  778
C       12.34076613      24.77341254      31.27082138       0.00000000       13  F  F        0  F sp3 730,783,784,785
H       11.93406025      25.15431216      32.04017485       0.00000000       13  F  F        0  F -  782
H       12.59581897      23.87717814      31.45537126       0.00000000       13  F  F        0  F -  782
H       13.10937131      25.28127870      31.03850214       0.00000000       13  F  F        0  F -  782
C       10.93108219      26.23228298      29.86859827       0.00000000       13  F  F        0  F sp3 730,787,788,789
H       10.55711958      26.60820352      30.65694080       0.00000000       13  F  F        0  F -  786
H       10.28483344      26.24970976      29.17342080       0.00000000       13  F  F        0  F -  786
H       11.69107072      26.74014914      29.60720205       0.00000000       13  F  F        0  F -  786
C       10.12628708      23.94439572      30.50146790       0.00000000       13  F  F        0  F sp3 730,791,792,793
H        9.73853783      24.30288948      31.29040384       0.00000000       13  F  F        0  F -  790
H        9.49382497      23.97924928      29.79442227       0.00000000       13  F  F        0  F -  790
H       10.38133992      23.04318224      30.65486387       0.00000000       13  F  F        0  F -  790
C        6.64516048      23.31977013      24.98811418       0.00000000       13  F  F        0  F sp3 731,795,796,797
H        5.70939229      23.46864463      25.04537805       0.00000000       13  F  F        0  F -  794
H        6.80715350      22.46809850      24.59972864       0.00000000       13  F  F        0  F -  794
H        7.02256975      23.34765298      25.85805030       0.00000000       13  F  F        0  F -  794
C        7.08288630      25.77072226      24.76202573       0.00000000       13  F  F        0  F sp3 731,799,800,801
H        6.15401143      25.95420136      24.80890496       0.00000000       13  F  F        0  F -  798
H        7.51199547      26.43742108      24.23834317       0.00000000       13  F  F        0  F -  798
H        7.44995559      25.77196703      25.63730253       0.00000000       13  F  F        0  F -  798
C        6.63482050      24.40496062      22.74562534       0.00000000       13  F  F        0  F sp3 731,803,804,805
H        5.70594563      24.58171796      22.84175744       0.00000000       13  F  F        0  F -  802
H        6.75545360      23.55602748      22.33647053       0.00000000       13  F  F        0  F -  802
H        7.02946307      25.07962596      22.20384384       0.00000000       13  F  F        0  F -  802
C       10.34514999      26.07569091      21.07221478       0.00000000       13  F  F        0  F sp3 732,807,808,809
H        9.86434092      26.85890020      20.83307136       0.00000000       13  F  F        0  F -  806
H        9.96257073      25.69379548      21.85224960       0.00000000       13  F  F        0  F -  806
H       11.25162157      26.30149219      21.24281958       0.00000000       13  F  F        0  F -  806
C        8.82637926      24.80229120      19.48811213       0.00000000       13  F  F        0  F sp3 732,811,812,813
H        8.40485274      25.63653606      19.31810074       0.00000000       13  F  F        0  F -  810
H        8.82620693      24.27973676      18.69531904       0.00000000       13  F  F        0  F -  810
H        8.35384217      24.34147735      20.17053133       0.00000000       13  F  F        0  F -  810
C       10.99312207      25.72192728      18.74101146       0.00000000       13  F  F        0  F sp3 732,815,816,817
H       10.54505627      26.53451314      18.53687910       0.00000000       13  F  F        0  F -  814
H       10.98105876      25.15331634      17.98085581       0.00000000       13  F  F        0  F -  814
H       11.89270033      25.90814487      18.98252851       0.00000000       13  F  F        0  F -  814
C       15.97699243      16.42498910      20.25687219       0.00000000       13  F  F        0  F sp3 733,819,820,821
H       16.38197498      15.56808944      20.32007014       0.00000000       13  F  F        0  F -  818
H       15.79604278      16.62315649      19.34628762       0.00000000       13  F  F        0  F -  818
H       15.16530400      16.42772760      20.74851072       0.00000000       13  F  F        0  F -  818
C       18.21732143      17.45640553      19.96313523       0.00000000       13  F  F        0  F sp3 733,823,824,825
H       18.63436729      16.60996193      20.06727834       0.00000000       13  F  F        0  F -  822
H       17.98639521      17.58536370      19.05136384       0.00000000       13  F  F        0  F -  822
H       18.81359361      18.14152693      20.23847654       0.00000000       13  F  F        0  F -  822
C       17.22813001      17.04936574      22.26051430       0.00000000       13  F  F        0  F sp3 733,827,828,829
H       17.66930249      16.20889703      22.25012966       0.00000000       13  F  F        0  F -  826
H       16.40437827      16.96721092      22.72426266       0.00000000       13  F  F        0  F -  826
H       17.77442562      17.69067124      22.69785600       0.00000000       13  F  F        0  F -  826
C       17.09543360      17.38445782      27.23149312       0.00000000       14  F  F        0  F sp3 831,832,833,834
H       17.33669980      16.67493892      26.64401920       0.00000000       14  F  F        0  F -  830
H       17.35393310      17.16288876      28.11567104       0.00000000       14  F  F        0  F -  830
H       17.54349940      18.18111062      26.96445952       0.00000000       14  F  F        0  F -  830
C       15.68919632      17.65581768      27.07127296       0.00000000       14  F  F        0  F sp3 830,835,836,837
H       15.26353381      16.84671718      27.33237248       0.00000000       14  F  F        0  F -  834
H       15.45310011      17.86493904      26.17819392       0.00000000       14  F  F        0  F -  834
C       15.03605425      18.48234496      28.18984704       0.00000000       14  F  F        0  F sp3 834,838,839,840
H       15.34625365      18.33297256      29.07402496       0.00000000       14  F  F        0  F -  837
H       15.37382693      19.31385132      27.87237376       0.00000000       14  F  F        0  F -  837
C       13.83489324      18.76117344      28.16017664       0.00000000       14  F  F        0  F sp3 837,841,842,843
H       13.50229055      17.87240766      28.16907776       0.00000000       14  F  F        0  F -  840
H       13.54709713      19.20182202      27.37094400       0.00000000       14  F  F        0  F -  840
C       13.24723771      19.56031578      29.23424512       0.00000000       14  F  F        0  F sp3 840,844,845,846
H       13.13177460      18.94290986      29.94633472       0.00000000       14  F  F        0  F -  843
H       13.85212654      20.24244974      29.50127872       0.00000000       14  F  F        0  F -  843
C       12.03056673      19.98353758      28.93160704       0.00000000       14  F  F        0  F sp3 843,847,848,849
H       11.70313403      20.43165478      29.70303744       0.00000000       14  F  F        0  F -  846
H       11.41361459      19.31136178      28.67050752       0.00000000       14  F  F        0  F -  846
H       12.13568986      20.61090166      28.22545152       0.00000000       14  F  F        0  F -  846
C       13.67290022      14.11071272      18.94455040       0.00000000       15  F  F        0  F sp3 851,852,853,854
H       14.51560859      14.23021064      18.52323072       0.00000000       15  F  F        0  F -  850
H       13.35925416      13.22941556      18.78136320       0.00000000       15  F  F        0  F -  850
H       13.76423671      14.24514788      19.87916800       0.00000000       15  F  F        0  F -  850
C       12.79400192      15.03184252      18.74279168       0.00000000       15  F  F        0  F sp3 850,855,856,857
H       12.77676862      14.87002242      17.80817408       0.00000000       15  F  F        0  F -  854
H       13.18175117      15.88575474      18.90894592       0.00000000       15  F  F        0  F -  854
C       11.48944111      15.34303502      18.98905600       0.00000000       15  F  F        0  F sp3 854,858,859,860
H       10.97416544      14.56629854      18.81103360       0.00000000       15  F  F        0  F -  857
H       11.37742466      15.59198902      19.87916800       0.00000000       15  F  F        0  F -  857
C       10.91901888      16.32391378      17.79630592       0.00000000       15  F  F        0  F sp3 857,861,862,863
H       11.29125816      16.13221920      16.94476544       0.00000000       15  F  F        0  F -  860
H       11.27747152      17.14048290      18.12268032       0.00000000       15  F  F        0  F -  860
C        9.85744760      16.29901838      18.31257088       0.00000000       15  F  F        0  F sp3 860,864,865,866
H        9.53001490      15.41025260      18.27696640       0.00000000       15  F  F        0  F -  863
H        9.54724820      16.72224018      19.10180352       0.00000000       15  F  F        0  F -  863
C        9.47314501      16.99360004      16.99223808       0.00000000       15  F  F        0  F sp3 863,867,868,869
H        8.52531351      16.98115234      17.03377664       0.00000000       15  F  F        0  F -  866
H        9.75921779      16.58033640      16.18817024       0.00000000       15  F  F        0  F -  866
H        9.77817442      17.89232398      17.01597440       0.00000000       15  F  F        0  F -  866
C       10.57762721      21.35626994       9.20375808       0.00000000       16  F  F        3  F sp2 871,875,876
C       11.04706230      21.96794991      10.37870592       0.00000000       16  F  F        3  F sp2 870,872,880
C       12.29595955      22.62593534      10.39057408       0.00000000       16  F  F        3  F sp2 871,873,884
C       13.02578981      22.75812991       9.17705472       0.00000000       16  F  F        3  F sp2 872,874,888
C       12.53033243      22.19599178       7.99023872       0.00000000       16  F  F        3  F sp2 873,875,892
C       11.31865911      21.45087246       8.00804096       0.00000000       16  F  F        3  F sp2 870,874,897
C        9.30184601      20.70376150       9.17675802       0.00000000       16  F  F        3  F sp2 870,877,879
C        8.85877787      20.06519449       7.99795302       0.00000000       16  F  F        2  F sp2 876,901,908
C        6.62413585      19.86080326       8.95719706       0.00000000       16  F  F        1  F sp2 902,908,909
C        8.45310598      20.76102092      10.31076070       0.00000000       16  F  F        2  F sp2 876,881,909
C       10.24829884      21.92737041      11.58332416       0.00000000       16  F  F        3  F sp2 871,881,883
C        8.95752467      21.34008793      11.55840102       0.00000000       16  F  F        2  F sp2 879,880,910
C        8.64181062      21.93981811      13.90978022       0.00000000       16  F  F        1  F sp2 903,910,911
C       10.72186993      22.52486001      12.77310720       0.00000000       16  F  F        2  F sp2 880,885,911
C       12.83225985      23.15297095      11.60706048       0.00000000       16  F  F        3  F sp2 872,885,887
C       12.06865232      23.11961112      12.79595341       0.00000000       16  F  F        2  F sp2 883,884,912
C       13.88986747      24.20032043      14.00264858       0.00000000       16  F  F        1  F sp2 904,912,913
C       14.14974563      23.68647938      11.63376384       0.00000000       16  F  F        2  F sp2 884,889,913
C       14.32500829      23.35885591       9.17705472       0.00000000       16  F  F        3  F sp2 873,889,891
C       14.94420076      23.70266139      10.39650816       0.00000000       16  F  F        2  F sp2 887,888,914
C       17.04166570      24.09127858       9.22156032       0.00000000       16  F  F        1  F sp2 905,914,915
C       15.02554194      23.53287476       7.96056832       0.00000000       16  F  F        2  F sp2 888,893,915
C       13.23982739      22.40287255       6.74111488       0.00000000       16  F  F        3  F sp2 874,893,896
C       14.36688521      23.25628686       6.68770816       0.00000000       16  F  F        2  F sp2 891,892,894
C       14.81340001      23.71062791       5.39407872       0.00000000       16  F  F        1  F sp2 893,906,916
C       13.43749334      21.95649803       4.35858176       0.00000000       16  F  F        2  F sp2 896,916,919
C       12.77366663      21.73542688       5.58693632       0.00000000       16  F  F        3  F sp2 892,895,898
C       10.90747257      20.72168619       6.83606016       0.00000000       16  F  F        3  F sp2 875,898,901
C       11.66849510      20.85188913       5.64924416       0.00000000       16  F  F        3  F sp2 896,897,899
C       11.31917611      20.08112755       4.52087885       0.00000000       16  F  F        2  F sp2 898,917,918
C        9.62514272      18.87793287       5.85189299       0.00000000       16  F  F        1  F sp2 901,907,917
C        9.77989775      19.85681999       6.88560973       0.00000000       16  F  F        2  F sp2 877,897,900
C        5.13380007      19.47143920       8.86254848       0.00000000       16  F  F        0  F sp3 878,932,936,940
C        7.76015499      21.97940180      15.16394803       0.00000000       16  F  F        0  F sp3 882,944,948,952
C       14.49148197      24.79556945      15.28589338       0.00000000       16  F  F        0  F sp3 886,956,960,964
C       18.55061345      24.39774095       9.29365939       0.00000000       16  F  F        0  F sp3 890,968,972,976
C       15.57562887      25.04078914       5.09529779       0.00000000       16  F  F        0  F sp3 894,980,984,988
C        8.89755279      17.50096829       5.97176141       0.00000000       16  F  F        0  F sp3 900,992,996,1000
C        7.49579617      19.74404383       7.88342528       0.00000000       16  F  F        1  F sp2 877,878,920
C        7.13355220      20.30916941      10.17872742       0.00000000       16  F  F        1  F sp2 878,879,921
C        8.20167214      21.34631178      12.73512909       0.00000000       16  F  F        1  F sp2 881,882,922
C        9.89949685      22.52983909      13.90651648       0.00000000       16  F  F        1  F sp2 882,883,923
C       12.62528791      23.64490406      13.96704410       0.00000000       16  F  F        1  F sp2 885,886,924
C       14.63331203      24.20305893      12.82325018       0.00000000       16  F  F        1  F sp2 886,887,925
C       16.29150016      24.07335389      10.38434330       0.00000000       16  F  F        1  F sp2 889,890,926
C       16.40093161      23.84058190       8.02346957       0.00000000       16  F  F        1  F sp2 890,891,927
C       14.39307983      22.98044583       4.30250470       0.00000000       16  F  F        1  F sp2 894,895,928
C       10.33756734      19.09526971       4.67842867       0.00000000       16  F  F        1  F sp2 899,900,929
C       12.03573672      20.28601669       3.30083200       0.00000000       16  F  F        1  F sp2 899,919,930
C       13.03699145      21.18747912       3.21805158       0.00000000       16  F  F        1  F sp2 895,918,931
H        7.15767882      19.44380531       7.04879693       0.00000000       16  F  F        0  F -  908
H        6.56485330      20.31663803      10.93858637       0.00000000       16  F  F        0  F -  909
H        7.35293211      20.92084939      12.73512909       0.00000000       16  F  F        0  F -  910
H       10.19711594      22.96625545      14.69515571       0.00000000       16  F  F        0  F -  911
H       12.10553158      23.62872205      14.76102400       0.00000000       16  F  F        0  F -  912
H       15.49704503      24.59665520      12.83393152       0.00000000       16  F  F        0  F -  913
H       16.71009701      24.32205894      11.19909248       0.00000000       16  F  F        0  F -  914
H       16.89931865      23.87468860       7.21643469       0.00000000       16  F  F        0  F -  915
H       14.78789473      23.18085380       3.46283238       0.00000000       16  F  F        0  F -  916
H       10.14420971      18.54284078       3.93073459       0.00000000       16  F  F        0  F -  917
H       11.80136384      19.77342040       2.53711590       0.00000000       16  F  F        0  F -  918
H       13.49195057      21.32091847       2.39558810       0.00000000       16  F  F        0  F -  919
C        4.74260416      19.09576762       7.43243520       0.00000000       16  F  F        0  F sp3 902,933,934,935
H        3.82579260      18.85328642       7.40128128       0.00000000       16  F  F        0  F -  932
H        5.27166647      18.36981775       7.12504986       0.00000000       16  F  F        0  F -  932
H        4.88908721      19.85283673       6.87819213       0.00000000       16  F  F        0  F -  932
C        4.89081054      18.26824452       9.77194624       0.00000000       16  F  F        0  F sp3 902,937,938,939
H        3.98089230      18.00186374       9.73634176       0.00000000       16  F  F        0  F -  936
H        5.44055281      17.55374654       9.47494554       0.00000000       16  F  F        0  F -  936
H        5.11829010      18.49479266      10.66502528       0.00000000       16  F  F        0  F -  936
C        4.27041174      20.64998744       9.29454950       0.00000000       16  F  F        0  F sp3 902,941,942,943
H        3.35360018      20.40949787       9.24262630       0.00000000       16  F  F        0  F -  940
H        4.43068143      21.40531387       8.74178995       0.00000000       16  F  F        0  F -  940
H        4.49099798      20.86259415      10.19267251       0.00000000       16  F  F        0  F -  940
C        7.48614552      23.49378898      15.49981696       0.00000000       16  F  F        0  F sp3 903,945,946,947
H        8.31162059      23.94937480      15.60959744       0.00000000       16  F  F        0  F -  944
H        6.98120983      23.55851702      16.30091776       0.00000000       16  F  F        0  F -  944
H        7.00016646      23.88962584      14.78772736       0.00000000       16  F  F        0  F -  944
C        6.42974423      21.33535780      14.98058496       0.00000000       16  F  F        0  F sp3 903,949,950,951
H        6.55554732      20.41422800      14.78179328       0.00000000       16  F  F        0  F -  948
H        5.93342519      21.42000216      15.78761984       0.00000000       16  F  F        0  F -  948
H        5.95410515      21.75111098      14.27146240       0.00000000       16  F  F        0  F -  948
C        8.54944013      21.39510676      16.31872000       0.00000000       16  F  F        0  F sp3 903,953,954,955
H        8.72521979      20.47646650      16.14069760       0.00000000       16  F  F        0  F -  952
H        8.03933445      21.46979296      17.11388672       0.00000000       16  F  F        0  F -  952
H        9.36974521      21.86065074      16.42256640       0.00000000       16  F  F        0  F -  952
C       13.50918387      24.77341254      16.43562138       0.00000000       16  F  F        0  F sp3 904,957,958,959
H       13.91588975      25.15431216      17.20497485       0.00000000       16  F  F        0  F -  956
H       13.25413103      23.87717814      16.62017126       0.00000000       16  F  F        0  F -  956
H       12.74057869      25.28127870      16.20330214       0.00000000       16  F  F        0  F -  956
C       14.91886781      26.23228298      15.03339827       0.00000000       16  F  F        0  F sp3 904,961,962,963
H       15.29283042      26.60820352      15.82174080       0.00000000       16  F  F        0  F -  960
H       15.56511656      26.24970976      14.33822080       0.00000000       16  F  F        0  F -  960
H       14.15887928      26.74014914      14.77200205       0.00000000       16  F  F        0  F -  960
C       15.72366292      23.94439572      15.66626790       0.00000000       16  F  F        0  F sp3 904,965,966,967
H       16.11141217      24.30288948      16.45520384       0.00000000       16  F  F        0  F -  964
H       16.35612503      23.97924928      14.95922227       0.00000000       16  F  F        0  F -  964
H       15.46861008      23.04318224      15.81966387       0.00000000       16  F  F        0  F -  964
C       19.20478952      23.31977013      10.15291418       0.00000000       16  F  F        0  F sp3 905,969,970,971
H       20.14055771      23.46864463      10.21017805       0.00000000       16  F  F        0  F -  968
H       19.04279650      22.46809850       9.76452864       0.00000000       16  F  F        0  F -  968
H       18.82738025      23.34765298      11.02285030       0.00000000       16  F  F        0  F -  968
C       18.76706370      25.77072226       9.92682573       0.00000000       16  F  F        0  F sp3 905,973,974,975
H       19.69593857      25.95420136       9.97370496       0.00000000       16  F  F        0  F -  972
H       18.33795453      26.43742108       9.40314317       0.00000000       16  F  F        0  F -  972
H       18.39999441      25.77196703      10.80210253       0.00000000       16  F  F        0  F -  972
C       19.21512950      24.40496062       7.91042534       0.00000000       16  F  F        0  F sp3 905,977,978,979
H       20.14400437      24.58171796       8.00655744       0.00000000       16  F  F        0  F -  976
H       19.09449640      23.55602748       7.50127053       0.00000000       16  F  F        0  F -  976
H       18.82048693      25.07962596       7.36864384       0.00000000       16  F  F        0  F -  976
C       15.50480001      26.07569091       6.23701478       0.00000000       16  F  F        0  F sp3 906,981,982,983
H       15.98560908      26.85890020       5.99787136       0.00000000       16  F  F        0  F -  980
H       15.88737927      25.69379548       7.01704960       0.00000000       16  F  F        0  F -  980
H       14.59832843      26.30149219       6.40761958       0.00000000       16  F  F        0  F -  980
C       17.02357074      24.80229120       4.65291213       0.00000000       16  F  F        0  F sp3 906,985,986,987
H       17.44509726      25.63653606       4.48290074       0.00000000       16  F  F        0  F -  984
H       17.02374307      24.27973676       3.86011904       0.00000000       16  F  F        0  F -  984
H       17.49610782      24.34147735       5.33533133       0.00000000       16  F  F        0  F -  984
C       14.85682793      25.72192728       3.90581146       0.00000000       16  F  F        0  F sp3 906,989,990,991
H       15.30489373      26.53451314       3.70167910       0.00000000       16  F  F        0  F -  988
H       14.86889124      25.15331634       3.14565581       0.00000000       16  F  F        0  F -  988
H       13.95724967      25.90814487       4.14732851       0.00000000       16  F  F        0  F -  988
C        9.87295757      16.42498910       5.42167219       0.00000000       16  F  F        0  F sp3 907,993,994,995
H        9.46797502      15.56808944       5.48487014       0.00000000       16  F  F        0  F -  992
H       10.05390722      16.62315649       4.51108762       0.00000000       16  F  F        0  F -  992
H       10.68464600      16.42772760       5.91331072       0.00000000       16  F  F        0  F -  992
C        7.63262857      17.45640553       5.12793523       0.00000000       16  F  F        0  F sp3 907,997,998,999
H        7.21558271      16.60996193       5.23207834       0.00000000       16  F  F        0  F -  996
H        7.86355479      17.58536370       4.21616384       0.00000000       16  F  F        0  F -  996
H        7.03635639      18.14152693       5.40327654       0.00000000       16  F  F        0  F -  996
C        8.62181999      17.04936574       7.42531430       0.00000000       16  F  F        0  F sp3 907,1001,1002,1003
H        8.18064751      16.20889703       7.41492966       0.00000000       16  F  F        0  F -  1000
H        9.44557173      16.96721092       7.88906266       0.00000000       16  F  F        0  F -  1000
H        8.07552438      17.69067124       7.86265600       0.00000000       16  F  F        0  F -  1000
C        8.75451640      17.38445782      12.39629312       0.00000000       17  F  F        0  F sp3 1005,1006,1007,1008
H        8.51325020      16.67493892      11.80881920       0.00000000       17  F  F        0  F -  1004
H        8.49601690      17.16288876      13.28047104       0.00000000       17  F  F        0  F -  1004
H        8.30645060      18.18111062      12.12925952       0.00000000       17  F  F        0  F -  1004
C       10.16075368      17.65581768      12.23607296       0.00000000       17  F  F        0  F sp3 1004,1009,1010,1011
H       10.58641619      16.84671718      12.49717248       0.00000000       17  F  F        0  F -  1008
H       10.39684989      17.86493904      11.34299392       0.00000000       17  F  F        0  F -  1008
C       10.81389575      18.48234496      13.35464704       0.00000000       17  F  F        0  F sp3 1008,1012,1013,1014
H       10.50369635      18.33297256      14.23882496       0.00000000       17  F  F        0  F -  1011
H       10.47612307      19.31385132      13.03717376       0.00000000       17  F  F        0  F -  1011
C       12.01505676      18.76117344      13.32497664       0.00000000       17  F  F        0  F sp3 1011,1015,1016,1017
H       12.34765945      17.87240766      13.33387776       0.00000000       17  F  F        0  F -  1014
H       12.30285287      19.20182202      12.53574400       0.00000000       17  F  F        0  F -  1014
C       12.60271229      19.56031578      14.39904512       0.00000000       17  F  F        0  F sp3 1014,1018,1019,1020
H       12.71817540      18.94290986      15.11113472       0.00000000       17  F  F        0  F -  1017
H       11.99782346      20.24244974      14.66607872       0.00000000       17  F  F        0  F -  1017
C       13.81938327      19.98353758      14.09640704       0.00000000       17  F  F        0  F sp3 1017,1021,1022,1023
H       14.14681597      20.43165478      14.86783744       0.00000000       17  F  F        0  F -  1020
H       14.43633541      19.31136178      13.83530752       0.00000000       17  F  F        0  F -  1020
H       13.71426014      20.61090166      13.39025152       0.00000000       17  F  F        0  F -  1020
C       12.17704978      14.11071272       4.10935040       0.00000000       18  F  F        0  F sp3 1025,1026,1027,1028
H       11.33434141      14.23021064       3.68803072       0.00000000       18  F  F        0  F -  1024
H       12.49069584      13.22941556       3.94616320       0.00000000       18  F  F        0  F -  1024
H       12.08571329      14.24514788       5.04396800       0.00000000       18  F  F        0  F -  1024
C       13.05594808      15.03184252       3.90759168       0.00000000       18  F  F        0  F sp3 1024,1029,1030,1031
H       13.07318138      14.87002242       2.97297408       0.00000000       18  F  F        0  F -  1028
H       12.66819883      15.88575474       4.07374592       0.00000000       18  F  F        0  F -  1028
C       14.36050889      15.34303502       4.15385600       0.00000000       18  F  F        0  F sp3 1028,1032,1033,1034
H       14.87578456      14.56629854       3.97583360       0.00000000       18  F  F        0  F -  1031
H       14.47252534      15.59198902       5.04396800       0.00000000       18  F  F        0  F -  1031
C       14.93093112      16.32391378       2.96110592       0.00000000       18  F  F        0  F sp3 1031,1035,1036,1037
H       14.55869184      16.13221920       2.10956544       0.00000000       18  F  F        0  F -  1034
H       14.57247848      17.14048290       3.28748032       0.00000000       18  F  F        0  F -  1034
C       15.99250240      16.29901838       3.47737088       0.00000000       18  F  F        0  F sp3 1034,1038,1039,1040
H       16.31993510      15.41025260       3.44176640       0.00000000       18  F  F        0  F -  1037
H       16.30270180      16.72224018       4.26660352       0.00000000       18  F  F        0  F -  1037
C       16.37680499      16.99360004       2.15703808       0.00000000       18  F  F        0  F sp3 1037,1041,1042,1043
H       17.32463649      16.98115234       2.19857664       0.00000000       18  F  F        0  F -  1040
H       16.09073221      16.58033640       1.35297024       0.00000000       18  F  F        0  F -  1040
H       16.07177558      17.89232398       2.18077440       0.00000000       18  F  F        0  F -  1040
C        6.65567279      15.98683006      24.03895808       0.00000000       19  F  F        3  F sp2 1045,1049,1050
C        6.18623770      15.37515009      25.21390592       0.00000000       19  F  F        3  F sp2 1044,1046,1054
C        4.93734045      14.71716466      25.22577408       0.00000000       19  F  F        3  F sp2 1045,1047,1058
C        4.20751019      14.58497009      24.01225472       0.00000000       19  F  F        3  F sp2 1046,1048,1062
C        4.70296757      15.14710822      22.82543872       0.00000000       19  F  F        3  F sp2 1047,1049,1066
C        5.91464089      15.89222754      22.84324096       0.00000000       19  F  F        3  F sp2 1044,1048,1071
C        7.93145399      16.63933850      24.01195802       0.00000000       19  F  F        3  F sp2 1044,1051,1053
C        8.37452213      17.27790551      22.83315302       0.00000000       19  F  F        2  F sp2 1050,1075,1082
C       10.60916415      17.48229674      23.79239706       0.00000000       19  F  F        1  F sp2 1076,1082,1083
C        8.78019402      16.58207908      25.14596070       0.00000000       19  F  F        2  F sp2 1050,1055,1083
C        6.98500116      15.41572959      26.41852416       0.00000000       19  F  F        3  F sp2 1045,1055,1057
C        8.27577533      16.00301207      26.39360102       0.00000000       19  F  F        2  F sp2 1053,1054,1084
C        8.59148938      15.40328189      28.74498022       0.00000000       19  F  F        1  F sp2 1077,1084,1085
C        6.51143007      14.81823999      27.60830720       0.00000000       19  F  F        2  F sp2 1054,1059,1085
C        4.40104015      14.19012905      26.44226048       0.00000000       19  F  F        3  F sp2 1046,1059,1061
C        5.16464768      14.22348888      27.63115341       0.00000000       19  F  F        2  F sp2 1057,1058,1086
C        3.34343253      13.14277957      28.83784858       0.00000000       19  F  F        1  F sp2 1078,1086,1087
C        3.08355437      13.65662062      26.46896384       0.00000000       19  F  F        2  F sp2 1058,1063,1087
C        2.90829171      13.98424409      24.01225472       0.00000000       19  F  F        3  F sp2 1047,1063,1065
C        2.28909924      13.64043861      25.23170816       0.00000000       19  F  F        2  F sp2 1061,1062,1088
C        0.19163430      13.25182142      24.05676032       0.00000000       19  F  F        1  F sp2 1079,1088,1089
C        2.20775806      13.81022524      22.79576832       0.00000000       19  F  F        2  F sp2 1062,1067,1089
C        3.99347261      14.94022745      21.57631488       0.00000000       19  F  F        3  F sp2 1048,1067,1070
C        2.86641479      14.08681314      21.52290816       0.00000000       19  F  F        2  F sp2 1065,1066,1068
C        2.41989999      13.63247209      20.22927872       0.00000000       19  F  F        1  F sp2 1067,1080,1090
C        3.79580666      15.38660197      19.19378176       0.00000000       19  F  F        2  F sp2 1070,1090,1093
C        4.45963337      15.60767312      20.42213632       0.00000000       19  F  F        3  F sp2 1066,1069,1072
C        6.32582743      16.62141381      21.67126016       0.00000000       19  F  F        3  F sp2 1049,1072,1075
C        5.56480490      16.49121087      20.48444416       0.00000000       19  F  F        3  F sp2 1070,1071,1073
C        5.91412389      17.26197245      19.35607885       0.00000000       19  F  F        2  F sp2 1072,1091,1092
C        7.60815728      18.46516713      20.68709299       0.00000000       19  F  F        1  F sp2 1075,1081,1091
C        7.45340225      17.48628001      21.72080973       0.00000000       19  F  F        2  F sp2 1051,1071,1074
C       12.09949993      17.87166080      23.69774848       0.00000000       19  F  F        0  F sp3 1052,1106,1110,1114
C        9.47314501      15.36369820      29.99914803       0.00000000       19  F  F        0  F sp3 1056,1118,1122,1126
C        2.74181803      12.54753055      30.12109338       0.00000000       19  F  F        0  F sp3 1060,1130,1134,1138
C       -1.31731345      12.94535905      24.12885939       0.00000000       19  F  F        0  F sp3 1064,1142,1146,1150
C        1.65767113      12.30231086      19.93049779       0.00000000       19  F  F        0  F sp3 1068,1154,1158,1162
C        8.33574721      19.84213171      20.80696141       0.00000000       19  F  F        0  F sp3 1074,1166,1170,1174
C        9.73750383      17.59905617      22.71862528       0.00000000       19  F  F        1  F sp2 1051,1052,1094
C       10.09974780      17.03393059      25.01392742       0.00000000       19  F  F        1  F sp2 1052,1053,1095
C        9.03162786      15.99678822      27.57032909       0.00000000       19  F  F        1  F sp2 1055,1056,1096
C        7.33380315      14.81326091      28.74171648       0.00000000       19  F  F        1  F sp2 1056,1057,1097
C        4.60801209      13.69819594      28.80224410       0.00000000       19  F  F        1  F sp2 1059,1060,1098
C        2.59998797      13.14004107      27.65845018       0.00000000       19  F  F        1  F sp2 1060,1061,1099
C        0.94179984      13.26974611      25.21954330       0.00000000       19  F  F        1  F sp2 1063,1064,1100
C        0.83236839      13.50251810      22.85866957       0.00000000       19  F  F        1  F sp2 1064,1065,1101
C        2.84022017      14.36265417      19.13770470       0.00000000       19  F  F        1  F sp2 1068,1069,1102
C        6.89573266      18.24783029      19.51362867       0.00000000       19  F  F        1  F sp2 1073,1074,1103
C        5.19756328      17.05708331      18.13603200       0.00000000       19  F  F        1  F sp2 1073,1093,1104
C        4.19630855      16.15562088      18.05325158       0.00000000       19  F  F        1  F sp2 1069,1092,1105
H       10.07562118      17.89929469      21.88399693       0.00000000       19  F  F        0  F -  1082
H       10.66844670      17.02646197      25.77378637       0.00000000       19  F  F        0  F -  1083
H        9.88036789      16.42225061      27.57032909       0.00000000       19  F  F        0  F -  1084
H        7.03618406      14.37684455      29.53035571       0.00000000       19  F  F        0  F -  1085
H        5.12776841      13.71437795      29.59622400       0.00000000       19  F  F        0  F -  1086
H        1.73625497      12.74644480      27.66913152       0.00000000       19  F  F        0  F -  1087
H        0.52320299      13.02104106      26.03429248       0.00000000       19  F  F        0  F -  1088
H        0.33398135      13.46841140      22.05163469       0.00000000       19  F  F        0  F -  1089
H        2.44540527      14.16224620      18.29803238       0.00000000       19  F  F        0  F -  1090
H        7.08909029      18.80025922      18.76593459       0.00000000       19  F  F        0  F -  1091
H        5.43193616      17.56967960      17.37231590       0.00000000       19  F  F        0  F -  1092
H        3.74134943      16.02218153      17.23078810       0.00000000       19  F  F        0  F -  1093
C       12.49069584      18.24733238      22.26763520       0.00000000       19  F  F        0  F sp3 1076,1107,1108,1109
H       13.40750740      18.48981358      22.23648128       0.00000000       19  F  F        0  F -  1106
H       11.96163353      18.97328225      21.96024986       0.00000000       19  F  F        0  F -  1106
H       12.34421279      17.49026327      21.71339213       0.00000000       19  F  F        0  F -  1106
C       12.34248946      19.07485548      24.60714624       0.00000000       19  F  F        0  F sp3 1076,1111,1112,1113
H       13.25240770      19.34123626      24.57154176       0.00000000       19  F  F        0  F -  1110
H       11.79274719      19.78935346      24.31014554       0.00000000       19  F  F        0  F -  1110
H       12.11500990      18.84830734      25.50022528       0.00000000       19  F  F        0  F -  1110
C       12.96288826      16.69311256      24.12974950       0.00000000       19  F  F        0  F sp3 1076,1115,1116,1117
H       13.87969982      16.93360213      24.07782630       0.00000000       19  F  F        0  F -  1114
H       12.80261857      15.93778613      23.57698995       0.00000000       19  F  F        0  F -  1114
H       12.74230202      16.48050585      25.02787251       0.00000000       19  F  F        0  F -  1114
C        9.74715448      13.84931102      30.33501696       0.00000000       19  F  F        0  F sp3 1077,1119,1120,1121
H        8.92167941      13.39372520      30.44479744       0.00000000       19  F  F        0  F -  1118
H       10.25209017      13.78458298      31.13611776       0.00000000       19  F  F        0  F -  1118
H       10.23313354      13.45347416      29.62292736       0.00000000       19  F  F        0  F -  1118
C       10.80355577      16.00774220      29.81578496       0.00000000       19  F  F        0  F sp3 1077,1123,1124,1125
H       10.67775268      16.92887200      29.61699328       0.00000000       19  F  F        0  F -  1122
H       11.29987481      15.92309784      30.62281984       0.00000000       19  F  F        0  F -  1122
H       11.27919485      15.59198902      29.10666240       0.00000000       19  F  F        0  F -  1122
C        8.68385987      15.94799324      31.15392000       0.00000000       19  F  F        0  F sp3 1077,1127,1128,1129
H        8.50808021      16.86663350      30.97589760       0.00000000       19  F  F        0  F -  1126
H        9.19396555      15.87330704      31.94908672       0.00000000       19  F  F        0  F -  1126
H        7.86355479      15.48244926      31.25776640       0.00000000       19  F  F        0  F -  1126
C        3.72411613      12.56968746      31.27082138       0.00000000       19  F  F        0  F sp3 1078,1131,1132,1133
H        3.31741025      12.18878784      32.04017485       0.00000000       19  F  F        0  F -  1130
H        3.97916897      13.46592186      31.45537126       0.00000000       19  F  F        0  F -  1130
H        4.49272131      12.06182130      31.03850214       0.00000000       19  F  F        0  F -  1130
C        2.31443219      11.11081702      29.86859827       0.00000000       19  F  F        0  F sp3 1078,1135,1136,1137
H        1.94046958      10.73489648      30.65694080       0.00000000       19  F  F        0  F -  1134
H        1.66818344      11.09339024      29.17342080       0.00000000       19  F  F        0  F -  1134
H        3.07442072      10.60295086      29.60720205       0.00000000       19  F  F        0  F -  1134
C        1.50963708      13.39870428      30.50146790       0.00000000       19  F  F        0  F sp3 1078,1139,1140,1141
H        1.12188783      13.04021052      31.29040384       0.00000000       19  F  F        0  F -  1138
H        0.87717497      13.36385072      29.79442227       0.00000000       19  F  F        0  F -  1138
H        1.76468992      14.29991776      30.65486387       0.00000000       19  F  F        0  F -  1138
C       -1.97148952      14.02332987      24.98811418       0.00000000       19  F  F        0  F sp3 1079,1143,1144,1145
H       -2.90725771      13.87445537      25.04537805       0.00000000       19  F  F        0  F -  1142
H       -1.80949650      14.87500150      24.59972864       0.00000000       19  F  F        0  F -  1142
H       -1.59408025      13.99544702      25.85805030       0.00000000       19  F  F        0  F -  1142
C       -1.53376370      11.57237774      24.76202573       0.00000000       19  F  F        0  F sp3 1079,1147,1148,1149
H       -2.46263857      11.38889864      24.80890496       0.00000000       19  F  F        0  F -  1146
H       -1.10465453      10.90567892      24.23834317       0.00000000       19  F  F        0  F -  1146
H       -1.16669441      11.57113297      25.63730253       0.00000000       19  F  F        0  F -  1146
C       -1.98182950      12.93813938      22.74562534       0.00000000       19  F  F        0  F sp3 1079,1151,1152,1153
H       -2.91070437      12.76138204      22.84175744       0.00000000       19  F  F        0  F -  1150
H       -1.86119640      13.78707252      22.33647053       0.00000000       19  F  F        0  F -  1150
H       -1.58718693      12.26347404      22.20384384       0.00000000       19  F  F        0  F -  1150
C        1.72849999      11.26740909      21.07221478       0.00000000       19  F  F        0  F sp3 1080,1155,1156,1157
H        1.24769092      10.48419980      20.83307136       0.00000000       19  F  F        0  F -  1154
H        1.34592073      11.64930452      21.85224960       0.00000000       19  F  F        0  F -  1154
H        2.63497157      11.04160781      21.24281958       0.00000000       19  F  F        0  F -  1154
C        0.20972926      12.54080880      19.48811213       0.00000000       19  F  F        0  F sp3 1080,1159,1160,1161
H       -0.21179726      11.70656394      19.31810074       0.00000000       19  F  F        0  F -  1158
H        0.20955693      13.06336324      18.69531904       0.00000000       19  F  F        0  F -  1158
H       -0.26280783      13.00162265      20.17053133       0.00000000       19  F  F        0  F -  1158
C        2.37647207      11.62117272      18.74101146       0.00000000       19  F  F        0  F sp3 1080,1163,1164,1165
H        1.92840627      10.80858686      18.53687910       0.00000000       19  F  F        0  F -  1162
H        2.36440876      12.18978366      17.98085581       0.00000000       19  F  F        0  F -  1162
H        3.27605033      11.43495513      18.98252851       0.00000000       19  F  F        0  F -  1162
C        7.36034243      20.91811090      20.25687219       0.00000000       19  F  F        0  F sp3 1081,1167,1168,1169
H        7.76532498      21.77501056      20.32007014       0.00000000       19  F  F        0  F -  1166
H        7.17939278      20.71994351      19.34628762       0.00000000       19  F  F        0  F -  1166
H        6.54865400      20.91537240      20.74851072       0.00000000       19  F  F        0  F -  1166
C        9.60067143      19.88669447      19.96313523       0.00000000       19  F  F        0  F sp3 1081,1171,1172,1173
H       10.01771729      20.73313807      20.06727834       0.00000000       19  F  F        0  F -  1170
H        9.36974521      19.75773630      19.05136384       0.00000000       19  F  F        0  F -  1170
H       10.19694361      19.20157307      20.23847654       0.00000000       19  F  F        0  F -  1170
C        8.61148001      20.29373426      22.26051430       0.00000000       19  F  F        0  F sp3 1081,1175,1176,1177
H        9.05265249      21.13420297      22.25012966       0.00000000       19  F  F        0  F -  1174
H        7.78772827      20.37588908      22.72426266       0.00000000       19  F  F        0  F -  1174
H        9.15777562      19.65242876      22.69785600       0.00000000       19  F  F        0  F -  1174
C        8.47878360      19.95864218      27.23149312       0.00000000       20  F  F        0  F sp3 1179,1180,1181,1182
H        8.72004980      20.66816108      26.64401920       0.00000000       20  F  F        0  F -  1178
H        8.73728310      20.18021124      28.11567104       0.00000000       20  F  F        0  F -  1178
H        8.92684940      19.16198938      26.96445952       0.00000000       20  F  F        0  F -  1178
C        7.07254632      19.68728232      27.07127296       0.00000000       20  F  F        0  F sp3 1178,1183,1184,1185
H        6.64688381      20.49638282      27.33237248       0.00000000       20  F  F        0  F -  1182
H        6.83645011      19.47816096      26.17819392       0.00000000       20  F  F        0  F -  1182
C        6.41940425      18.86075504      28.18984704       0.00000000       20  F  F        0  F sp3 1182,1186,1187,1188
H        6.72960365      19.01012744      29.07402496       0.00000000       20  F  F        0  F -  1185
H        6.75717693      18.02924868      27.87237376       0.00000000       20  F  F        0  F -  1185
C        5.21824324      18.58192656      28.16017664       0.00000000       20  F  F        0  F sp3 1185,1189,1190,1191
H        4.88564055      19.47069234      28.16907776       0.00000000       20  F  F        0  F -  1188
H        4.93044713      18.14127798      27.37094400       0.00000000       20  F  F        0  F -  1188
C        4.63058771      17.78278422      29.23424512       0.00000000       20  F  F        0  F sp3 1188,1192,1193,1194
H        4.51512460      18.40019014      29.94633472       0.00000000       20  F  F        0  F -  1191
H        5.23547654      17.10065026      29.50127872       0.00000000       20  F  F        0  F -  1191
C        3.41391673      17.35956242      28.93160704       0.00000000       20  F  F        0  F sp3 1191,1195,1196,1197
H        3.08648403      16.91144522      29.70303744       0.00000000       20  F  F        0  F -  1194
H        2.79696459      18.03173822      28.67050752       0.00000000       20  F  F        0  F -  1194
H        3.51903986      16.73219834      28.22545152       0.00000000       20  F  F        0  F -  1194
C        5.05625022      23.23238728      18.94455040       0.00000000       21  F  F        0  F sp3 1199,1200,1201,1202
H        5.89895859      23.11288936      18.52323072       0.00000000       21  F  F        0  F -  1198
H        4.74260416      24.11368444      18.78136320       0.00000000       21  F  F        0  F -  1198
H        5.14758671      23.09795212      19.87916800       0.00000000       21  F  F        0  F -  1198
C        4.17735192      22.31125748      18.74279168       0.00000000       21  F  F        0  F sp3 1198,1203,1204,1205
H        4.16011862      22.47307758      17.80817408       0.00000000       21  F  F        0  F -  1202
H        4.56510117      21.45734526      18.90894592       0.00000000       21  F  F        0  F -  1202
C        2.87279111      22.00006498      18.98905600       0.00000000       21  F  F        0  F sp3 1202,1206,1207,1208
H        2.35751544      22.77680146      18.81103360       0.00000000       21  F  F        0  F -  1205
H        2.76077466      21.75111098      19.87916800       0.00000000       21  F  F        0  F -  1205
C        2.30236888      21.01918622      17.79630592       0.00000000       21  F  F        0  F sp3 1205,1209,1210,1211
H        2.67460816      21.21088080      16.94476544       0.00000000       21  F  F        0  F -  1208
H        2.66082152      20.20261710      18.12268032       0.00000000       21  F  F        0  F -  1208
C        1.24079760      21.04408162      18.31257088       0.00000000       21  F  F        0  F sp3 1208,1212,1213,1214
H        0.91336490      21.93284740      18.27696640       0.00000000       21  F  F        0  F -  1211
H        0.93059820      20.62085982      19.10180352       0.00000000       21  F  F        0  F -  1211
C        0.85649501      20.34949996      16.99223808       0.00000000       21  F  F        0  F sp3 1211,1215,1216,1217
H       -0.09133649      20.36194766      17.03377664       0.00000000       21  F  F        0  F -  1214
H        1.14256779      20.76276360      16.18817024       0.00000000       21  F  F        0  F -  1214
H        1.16152442      19.45077602      17.01597440       0.00000000       21  F  F        0  F -  1214
C       15.27232279       8.90856994      20.46664192       0.00000000       22  F  F        3  F sp2 1219,1223,1224
C       14.80288770       9.52024991      19.29169408       0.00000000       22  F  F        3  F sp2 1218,1220,1228
C       13.55399045      10.17823534      19.27982592       0.00000000       22  F  F        3  F sp2 1219,1221,1232
C       12.82416019      10.31042991      20.49334528       0.00000000       22  F  F        3  F sp2 1220,1222,1236
C       13.31961757       9.74829178      21.68016128       0.00000000       22  F  F        3  F sp2 1221,1223,1240
C       14.53129089       9.00317246      21.66235904       0.00000000       22  F  F        3  F sp2 1218,1222,1245
C       16.54810399       8.25606150      20.49364198       0.00000000       22  F  F        3  F sp2 1218,1225,1227
C       16.99117213       7.61749449      21.67244698       0.00000000       22  F  F        2  F sp2 1224,1249,1256
C       19.22581415       7.41310326      20.71320294       0.00000000       22  F  F        1  F sp2 1250,1256,1257
C       17.39684402       8.31332092      19.35963930       0.00000000       22  F  F        2  F sp2 1224,1229,1257
C       15.60165116       9.47967041      18.08707584       0.00000000       22  F  F        3  F sp2 1219,1229,1231
C       16.89242533       8.89238793      18.11199898       0.00000000       22  F  F        2  F sp2 1227,1228,1258
C       17.20813938       9.49211811      15.76061978       0.00000000       22  F  F        1  F sp2 1251,1258,1259
C       15.12808007      10.07716001      16.89729280       0.00000000       22  F  F        2  F sp2 1228,1233,1259
C       13.01769015      10.70527095      18.06333952       0.00000000       22  F  F        3  F sp2 1220,1233,1235
C       13.78129768      10.67191112      16.87444659       0.00000000       22  F  F        2  F sp2 1231,1232,1260
C       11.96008253      11.75262043      15.66775142       0.00000000       22  F  F        1  F sp2 1252,1260,1261
C       11.70020437      11.23877938      18.03663616       0.00000000       22  F  F        2  F sp2 1232,1237,1261
C       11.52494171      10.91115591      20.49334528       0.00000000       22  F  F        3  F sp2 1221,1237,1239
C       10.90574924      11.25496139      19.27389184       0.00000000       22  F  F        2  F sp2 1235,1236,1262
C        8.80828430      11.64357858      20.44883968       0.00000000       22  F  F        1  F sp2 1253,1262,1263
C       10.82440806      11.08517476      21.70983168       0.00000000       22  F  F        2  F sp2 1236,1241,1263
C       12.61012261       9.95517255      22.92928512       0.00000000       22  F  F        3  F sp2 1222,1241,1244
C       11.48306479      10.80858686      22.98269184       0.00000000       22  F  F        2  F sp2 1239,1240,1242
C       11.03654999      11.26292791      24.27632128       0.00000000       22  F  F        1  F sp2 1241,1254,1264
C       12.41245666       9.50879803      25.31181824       0.00000000       22  F  F        2  F sp2 1244,1264,1267
C       13.07628337       9.28772688      24.08346368       0.00000000       22  F  F        3  F sp2 1240,1243,1246
C       14.94247743       8.27398619      22.83433984       0.00000000       22  F  F        3  F sp2 1223,1246,1249
C       14.18145490       8.40418913      24.02115584       0.00000000       22  F  F        3  F sp2 1244,1245,1247
C       14.53077389       7.63342755      25.14952115       0.00000000       22  F  F        2  F sp2 1246,1265,1266
C       16.22480728       6.43023287      23.81850701       0.00000000       22  F  F        1  F sp2 1249,1255,1265
C       16.07005225       7.40911999      22.78479027       0.00000000       22  F  F        2  F sp2 1225,1245,1248
C       20.71614993       7.02373920      20.80785152       0.00000000       22  F  F        0  F sp3 1226,1280,1284,1288
C       18.08979501       9.53170180      14.50645197       0.00000000       22  F  F        0  F sp3 1230,1292,1296,1300
C       11.35846803      12.34786945      14.38450662       0.00000000       22  F  F        0  F sp3 1234,1304,1308,1312
C        7.29933655      11.95004095      20.37674061       0.00000000       22  F  F        0  F sp3 1238,1316,1320,1324
C       10.27432113      12.59308914      24.57510221       0.00000000       22  F  F        0  F sp3 1242,1328,1332,1336
C       16.95239721       5.05326829      23.69863859       0.00000000       22  F  F        0  F sp3 1248,1340,1344,1348
C       18.35415383       7.29634383      21.78697472       0.00000000       22  F  F        1  F sp2 1225,1226,1268
C       18.71639780       7.86146941      19.49167258       0.00000000       22  F  F        1  F sp2 1226,1227,1269
C       17.64827786       8.89861178      16.93527091       0.00000000       22  F  F        1  F sp2 1229,1230,1270
C       15.95045315      10.08213909      15.76388352       0.00000000       22  F  F        1  F sp2 1230,1231,1271
C       13.22466209      11.19720406      15.70335590       0.00000000       22  F  F        1  F sp2 1233,1234,1272
C       11.21663797      11.75535893      16.84714982       0.00000000       22  F  F        1  F sp2 1234,1235,1273
C        9.55844985      11.62565389      19.28605670       0.00000000       22  F  F        1  F sp2 1237,1238,1274
C        9.44901839      11.39288190      21.64693043       0.00000000       22  F  F        1  F sp2 1238,1239,1275
C       11.45687017      10.53274583      25.36789530       0.00000000       22  F  F        1  F sp2 1242,1243,1276
C       15.51238266       6.64756971      24.99197133       0.00000000       22  F  F        1  F sp2 1247,1248,1277
C       13.81421328       7.83831669      26.36956800       0.00000000       22  F  F        1  F sp2 1247,1267,1278
C       12.81295855       8.73977912      26.45234842       0.00000000       22  F  F        1  F sp2 1243,1266,1279
H       18.69227118       6.99610531      22.62160307       0.00000000       22  F  F        0  F -  1256
H       19.28509670       7.86893803      18.73181363       0.00000000       22  F  F        0  F -  1257
H       18.49701789       8.47314939      16.93527091       0.00000000       22  F  F        0  F -  1258
H       15.65283406      10.51855545      14.97524429       0.00000000       22  F  F        0  F -  1259
H       13.74441842      11.18102205      14.90937600       0.00000000       22  F  F        0  F -  1260
H       10.35290497      12.14895520      16.83646848       0.00000000       22  F  F        0  F -  1261
H        9.13985299      11.87435894      18.47130752       0.00000000       22  F  F        0  F -  1262
H        8.95063135      11.42698860      22.45396531       0.00000000       22  F  F        0  F -  1263
H       11.06205527      10.73315380      26.20756762       0.00000000       22  F  F        0  F -  1264
H       15.70574029       6.09514078      25.73966541       0.00000000       22  F  F        0  F -  1265
H       14.04858616       7.32572040      27.13328410       0.00000000       22  F  F        0  F -  1266
H       12.35799943       8.87321847      27.27481190       0.00000000       22  F  F        0  F -  1267
C       21.10734584       6.64806762      22.23796480       0.00000000       22  F  F        0  F sp3 1250,1281,1282,1283
H       22.02415740       6.40558642      22.26911872       0.00000000       22  F  F        0  F -  1280
H       20.57828353       5.92211775      22.54535014       0.00000000       22  F  F        0  F -  1280
H       20.96086279       7.40513673      22.79220787       0.00000000       22  F  F        0  F -  1280
C       20.95913946       5.82054452      19.89845376       0.00000000       22  F  F        0  F sp3 1250,1285,1286,1287
H       21.86905770       5.55416374      19.93405824       0.00000000       22  F  F        0  F -  1284
H       20.40939719       5.10604654      20.19545446       0.00000000       22  F  F        0  F -  1284
H       20.73165990       6.04709266      19.00537472       0.00000000       22  F  F        0  F -  1284
C       21.57953826       8.20228744      20.37585050       0.00000000       22  F  F        0  F sp3 1250,1289,1290,1291
H       22.49634982       7.96179787      20.42777370       0.00000000       22  F  F        0  F -  1288
H       21.41926857       8.95761387      20.92861005       0.00000000       22  F  F        0  F -  1288
H       21.35895202       8.41489415      19.47772749       0.00000000       22  F  F        0  F -  1288
C       18.36380448      11.04608898      14.17058304       0.00000000       22  F  F        0  F sp3 1251,1293,1294,1295
H       17.53832941      11.50167480      14.06080256       0.00000000       22  F  F        0  F -  1292
H       18.86874017      11.11081702      13.36948224       0.00000000       22  F  F        0  F -  1292
H       18.84978354      11.44192584      14.88267264       0.00000000       22  F  F        0  F -  1292
C       19.42020577       8.88765780      14.68981504       0.00000000       22  F  F        0  F sp3 1251,1297,1298,1299
H       19.29440268       7.96652800      14.88860672       0.00000000       22  F  F        0  F -  1296
H       19.91652481       8.97230216      13.88278016       0.00000000       22  F  F        0  F -  1296
H       19.89584485       9.30341098      15.39893760       0.00000000       22  F  F        0  F -  1296
C       17.30050987       8.94740676      13.35168000       0.00000000       22  F  F        0  F sp3 1251,1301,1302,1303
H       17.12473021       8.02876650      13.52970240       0.00000000       22  F  F        0  F -  1300
H       17.81061555       9.02209296      12.55651328       0.00000000       22  F  F        0  F -  1300
H       16.48020479       9.41295074      13.24783360       0.00000000       22  F  F        0  F -  1300
C       12.34076613      12.32571254      13.23477862       0.00000000       22  F  F        0  F sp3 1252,1305,1306,1307
H       11.93406025      12.70661216      12.46542515       0.00000000       22  F  F        0  F -  1304
H       12.59581897      11.42947814      13.05022874       0.00000000       22  F  F        0  F -  1304
H       13.10937131      12.83357870      13.46709786       0.00000000       22  F  F        0  F -  1304
C       10.93108219      13.78458298      14.63700173       0.00000000       22  F  F        0  F sp3 1252,1309,1310,1311
H       10.55711958      14.16050352      13.84865920       0.00000000       22  F  F        0  F -  1308
H       10.28483344      13.80200976      15.33217920       0.00000000       22  F  F        0  F -  1308
H       11.69107072      14.29244914      14.89839795       0.00000000       22  F  F        0  F -  1308
C       10.12628708      11.49669572      14.00413210       0.00000000       22  F  F        0  F sp3 1252,1313,1314,1315
H        9.73853783      11.85518948      13.21519616       0.00000000       22  F  F        0  F -  1312
H        9.49382497      11.53154928      14.71117773       0.00000000       22  F  F        0  F -  1312
H       10.38133992      10.59548224      13.85073613       0.00000000       22  F  F        0  F -  1312
C        6.64516048      10.87207013      19.51748582       0.00000000       22  F  F        0  F sp3 1253,1317,1318,1319
H        5.70939229      11.02094463      19.46022195       0.00000000       22  F  F        0  F -  1316
H        6.80715350      10.02039850      19.90587136       0.00000000       22  F  F        0  F -  1316
H        7.02256975      10.89995298      18.64754970       0.00000000       22  F  F        0  F -  1316
C        7.08288630      13.32302226      19.74357427       0.00000000       22  F  F        0  F sp3 1253,1321,1322,1323
H        6.15401143      13.50650136      19.69669504       0.00000000       22  F  F        0  F -  1320
H        7.51199547      13.98972108      20.26725683       0.00000000       22  F  F        0  F -  1320
H        7.44995559      13.32426703      18.86829747       0.00000000       22  F  F        0  F -  1320
C        6.63482050      11.95726062      21.75997466       0.00000000       22  F  F        0  F sp3 1253,1325,1326,1327
H        5.70594563      12.13401796      21.66384256       0.00000000       22  F  F        0  F -  1324
H        6.75545360      11.10832748      22.16912947       0.00000000       22  F  F        0  F -  1324
H        7.02946307      12.63192596      22.30175616       0.00000000       22  F  F        0  F -  1324
C       10.34514999      13.62799091      23.43338522       0.00000000       22  F  F        0  F sp3 1254,1329,1330,1331
H        9.86434092      14.41120020      23.67252864       0.00000000       22  F  F        0  F -  1328
H        9.96257073      13.24609548      22.65335040       0.00000000       22  F  F        0  F -  1328
H       11.25162157      13.85379219      23.26278042       0.00000000       22  F  F        0  F -  1328
C        8.82637926      12.35459120      25.01748787       0.00000000       22  F  F        0  F sp3 1254,1333,1334,1335
H        8.40485274      13.18883606      25.18749926       0.00000000       22  F  F        0  F -  1332
H        8.82620693      11.83203676      25.81028096       0.00000000       22  F  F        0  F -  1332
H        8.35384217      11.89377735      24.33506867       0.00000000       22  F  F        0  F -  1332
C       10.99312207      13.27422728      25.76458854       0.00000000       22  F  F        0  F sp3 1254,1337,1338,1339
H       10.54505627      14.08681314      25.96872090       0.00000000       22  F  F        0  F -  1336
H       10.98105876      12.70561634      26.52474419       0.00000000       22  F  F        0  F -  1336
H       11.89270033      13.46044487      25.52307149       0.00000000       22  F  F        0  F -  1336
C       15.97699243       3.97728910      24.24872781       0.00000000       22  F  F        0  F sp3 1255,1341,1342,1343
H       16.38197498       3.12038944      24.18552986       0.00000000       22  F  F        0  F -  1340
H       15.79604278       4.17545649      25.15931238       0.00000000       22  F  F        0  F -  1340
H       15.16530400       3.98002760      23.75708928       0.00000000       22  F  F        0  F -  1340
C       18.21732143       5.00870553      24.54246477       0.00000000       22  F  F        0  F sp3 1255,1345,1346,1347
H       18.63436729       4.16226193      24.43832166       0.00000000       22  F  F        0  F -  1344
H       17.98639521       5.13766370      25.45423616       0.00000000       22  F  F        0  F -  1344
H       18.81359361       5.69382693      24.26712346       0.00000000       22  F  F        0  F -  1344
C       17.22813001       4.60166574      22.24508570       0.00000000       22  F  F        0  F sp3 1255,1349,1350,1351
H       17.66930249       3.76119703      22.25547034       0.00000000       22  F  F        0  F -  1348
H       16.40437827       4.51951092      21.78133734       0.00000000       22  F  F        0  F -  1348
H       17.77442562       5.24297124      21.80774400       0.00000000       22  F  F        0  F -  1348
C       17.09543360       4.93675782      17.27410688       0.00000000       23  F  F        0  F sp3 1353,1354,1355,1356
H       17.33669980       4.22723892      17.86158080       0.00000000       23  F  F        0  F -  1352
H       17.35393310       4.71518876      16.38992896       0.00000000       23  F  F        0  F -  1352
H       17.54349940       5.73341062      17.54114048       0.00000000       23  F  F        0  F -  1352
C       15.68919632       5.20811768      17.43432704       0.00000000       23  F  F        0  F sp3 1352,1357,1358,1359
H       15.26353381       4.39901718      17.17322752       0.00000000       23  F  F        0  F -  1356
H       15.45310011       5.41723904      18.32740608       0.00000000       23  F  F        0  F -  1356
C       15.03605425       6.03464496      16.31575296       0.00000000       23  F  F        0  F sp3 1356,1360,1361,1362
H       15.34625365       5.88527256      15.43157504       0.00000000       23  F  F        0  F -  1359
H       15.37382693       6.86615132      16.63322624       0.00000000       23  F  F        0  F -  1359
C       13.83489324       6.31347344      16.34542336       0.00000000       23  F  F        0  F sp3 1359,1363,1364,1365
H       13.50229055       5.42470766      16.33652224       0.00000000       23  F  F        0  F -  1362
H       13.54709713       6.75412202      17.13465600       0.00000000       23  F  F        0  F -  1362
C       13.24723771       7.11261578      15.27135488       0.00000000       23  F  F        0  F sp3 1362,1366,1367,1368
H       13.13177460       6.49520986      14.55926528       0.00000000       23  F  F        0  F -  1365
H       13.85212654       7.79474974      15.00432128       0.00000000       23  F  F        0  F -  1365
C       12.03056673       7.53583758      15.57399296       0.00000000       23  F  F        0  F sp3 1365,1369,1370,1371
H       11.70313403       7.98395478      14.80256256       0.00000000       23  F  F        0  F -  1368
H       11.41361459       6.86366178      15.83509248       0.00000000       23  F  F        0  F -  1368
H       12.13568986       8.16320166      16.28014848       0.00000000       23  F  F        0  F -  1368
C       13.67290022       1.66301272      25.56104960       0.00000000       24  F  F        0  F sp3 1373,1374,1375,1376
H       14.51560859       1.78251064      25.98236928       0.00000000       24  F  F        0  F -  1372
H       13.35925416       0.78171556      25.72423680       0.00000000       24  F  F        0  F -  1372
H       13.76423671       1.79744788      24.62643200       0.00000000       24  F  F        0  F -  1372
C       12.79400192       2.58414252      25.76280832       0.00000000       24  F  F        0  F sp3 1372,1377,1378,1379
H       12.77676862       2.42232242      26.69742592       0.00000000       24  F  F        0  F -  1376
H       13.18175117       3.43805474      25.59665408       0.00000000       24  F  F        0  F -  1376
C       11.48944111       2.89533502      25.51654400       0.00000000       24  F  F        0  F sp3 1376,1380,1381,1382
H       10.97416544       2.11859854      25.69456640       0.00000000       24  F  F        0  F -  1379
H       11.37742466       3.14428902      24.62643200       0.00000000       24  F  F        0  F -  1379
C       10.91901888       3.87621378      26.70929408       0.00000000       24  F  F        0  F sp3 1379,1383,1384,1385
H       11.29125816       3.68451920      27.56083456       0.00000000       24  F  F        0  F -  1382
H       11.27747152       4.69278290      26.38291968       0.00000000       24  F  F        0  F -  1382
C        9.85744760       3.85131838      26.19302912       0.00000000       24  F  F        0  F sp3 1382,1386,1387,1388
H        9.53001490       2.96255260      26.22863360       0.00000000       24  F  F        0  F -  1385
H        9.54724820       4.27454018      25.40379648       0.00000000       24  F  F        0  F -  1385
C        9.47314501       4.54590004      27.51336192       0.00000000       24  F  F        0  F sp3 1385,1389,1390,1391
H        8.52531351       4.53345234      27.47182336       0.00000000       24  F  F        0  F -  1388
H        9.75921779       4.13263640      28.31742976       0.00000000       24  F  F        0  F -  1388
H        9.77817442       5.44462398      27.48962560       0.00000000       24  F  F        0  F -  1388