#------------------------------------------------------------------------------
#$Date: 2022-02-05 00:50:48 +0200 (Sat, 05 Feb 2022) $
#$Revision: 272795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129665
loop_
_publ_author_name
'Valenta, Leoš'
'Mayländer, Maximilian'
'Kappeler, Pia'
'Blacque, Olivier'
'Solomek, Tomas'
'Richert, Sabine'
'Juríček, Michal'
_publ_section_title
;
 Trimesityltriangulene: A Persistent Derivative of Clar’s
 Hydrocarbon
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00352J
_journal_year                    2022
_chemical_formula_moiety         'C49 H43, 0.5(C5 H12)'
_chemical_formula_sum            'C51.5 H49'
_chemical_formula_weight         667.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.129(4)
_cell_angle_beta                 70.657(4)
_cell_angle_gamma                89.633(4)
_cell_formula_units_Z            4
_cell_length_a                   13.0757(6)
_cell_length_b                   17.7775(8)
_cell_length_c                   18.1806(8)
_cell_measurement_reflns_used    12027
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.3940
_cell_measurement_theta_min      4.2620
_cell_volume                     3922.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  20.00   0.50    5.00    --  -51.79  59.00-137.00  174
  2  ω   -124.00 -36.00   0.50    5.00    --  -51.79 -59.00  81.00  176
  3  ω     36.00 124.00   0.50    5.00    --   51.79  59.00-137.00  176
  4  ω   -102.00 -14.00   0.50   18.00    --  -86.25  59.00-137.00  176
  5  ω   -158.00 -71.00   0.50   18.00    --  -86.25 -59.00  81.00  174
  6  ω     92.00 178.00   0.50   18.00    --  107.75  59.00-137.00  172
  7  ω     36.00 123.00   0.50   18.00    --  107.75 -59.00  81.00  174
  8  ω   -125.00 -29.00   0.50    5.00    --  -51.79 -77.00-150.00  192
  9  ω   -124.00 -37.00   0.50    5.00    --  -51.79 -57.00 -30.00  174
 10  ω    -69.00  -3.00   0.50    5.00    --  -51.79  77.00   0.00  132
 11  ω    -16.00  62.00   0.50    5.00    --   51.79 -19.00 -90.00  156
 12  ω    -20.00   7.00   0.50    5.00    --   51.79 -59.00  81.00   54
 13  ω      9.00  38.00   0.50    5.00    --   51.79 -59.00  81.00   58
 14  ω     34.00  98.00   0.50    5.00    --   51.79-125.00  90.00  128
 15  ω     32.00 106.00   0.50   18.00    --  107.75 -94.00  90.00  148
 16  ω     32.00 109.00   0.50   18.00    --  107.75-111.00-120.00  154
 17  ω     92.00 170.00   0.50   18.00    --  107.75  62.00 127.29  156
 18  ω     31.00  93.00   0.50   18.00    --  107.75 -94.00 -30.00  124
 19  ω     59.00  88.00   0.50   18.00    --  107.75 -94.00  60.00   58
 20  ω     93.00 176.00   0.50   18.00    --  107.75  61.00-120.00  166
 21  ω    105.00 176.00   0.50   18.00    --  107.75 111.00  90.00  142
 22  ω     95.00 122.00   0.50   18.00    --  107.75  30.00  90.00   54
 23  ω     74.00 104.00   0.50   18.00    --  107.75 -94.00  30.00   60
 24  ω     93.00 178.00   0.50   18.00    --  107.75  61.00 150.00  170
 25  ω     33.00 109.00   0.50   18.00    --  107.75-111.00 -60.00  152
 26  ω     37.00 109.00   0.50   18.00    --  107.75-111.00  30.00  144
 27  ω    134.00 171.00   0.50   18.00    --  107.75  61.00   0.00   74
 28  ω    138.00 165.00   0.50   18.00    --  107.75  30.00  90.00   54
 29  ω     43.00  70.00   0.50   18.00    --  107.75 -94.00-120.00   54
 30  ω     71.00  98.00   0.50   18.00    --  107.75 -94.00-120.00   54
 31  ω     38.00  65.00   0.50   18.00    --  107.75 -61.00  30.00   54
 32  ω     80.00 107.00   0.50   18.00    --  107.75 -61.00  30.00   54
 33  ω     93.00 120.00   0.50   18.00    --  107.75  61.00   0.00   54
 34  ω     31.00 109.00   0.50   18.00    --  107.75-111.00-150.00  156
 35  ω     33.00  58.00   0.50   18.00    --  107.75 -45.00  90.00   50
 36  ω     80.00 120.00   0.50   18.00    --  107.75 -45.00  90.00   80
 37  ω     32.00  82.00   0.50   18.00    --  107.75 -94.00 -90.00  100
 38  ω     62.00 109.00   0.50   18.00    --  107.75-111.00 150.00   94
 39  ω     36.00  61.00   0.50   18.00    --  107.75 -94.00 -60.00   50
 40  ω     31.00  59.00   0.50   18.00    --  107.75-111.00 150.00   56
 41  ω    104.00 171.00   0.50   18.00    --  107.75  30.00-180.00  134
 42  ω     45.00 109.00   0.50   18.00    --  107.75-111.00  60.00  128
 43  ω    144.00 173.00   0.50   18.00    --  107.75 111.00-150.00   58
 44  ω     40.00  69.00   0.50   18.00    --  107.75 -94.00  30.00   58
 45  ω     65.00 106.00   0.50   18.00    --  107.75 -94.00 150.00   82
 46  ω     78.00 105.00   0.50   18.00    --  107.75 -94.00   0.00   54
 47  ω     69.00 109.00   0.50   18.00    --  107.75-111.00 -30.00   80
 48  ω    116.00 162.00   0.50   18.00    --  107.75 111.00  60.00   92
 49  ω     63.00 115.00   0.50   18.00    --  107.75 178.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0905926000
_diffrn_orient_matrix_UB_12      0.0540779000
_diffrn_orient_matrix_UB_13      -0.0059152000
_diffrn_orient_matrix_UB_21      -0.0642255000
_diffrn_orient_matrix_UB_22      -0.0289917000
_diffrn_orient_matrix_UB_23      0.0882229000
_diffrn_orient_matrix_UB_31      0.0574963000
_diffrn_orient_matrix_UB_32      0.0632048000
_diffrn_orient_matrix_UB_33      0.0226975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         2.618
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         16006
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1600P)²+0.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9221
_reflns_number_total             16006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00352j2.cif
_cod_data_source_block           lv0103_sq
_cod_original_formula_sum        'C51.50 H49'
_cod_database_code               7129665
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C89 \\sim C86 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C88 \\sim
C87: within 3A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
3A
3.a Ternary CH refined with riding coordinates:
 C7(H7), C56(H56)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C25(H25), C27(H27), C34(H34), C36(H36), C43(H43), C45(H45), C50(H50),
  C51(H51), C55(H55), C63(H63), C64(H64), C65(H65), C69(H69), C70(H70),
 C71(H71), C74(H74), C76(H76), C83(H83), C85(H85), C92(H92), C94(H94)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2529(2) 0.60925(15) 0.49481(19) 0.0507(7) Uani 1 1 d . . . . .
H1 H -0.196437 0.587944 0.457471 0.061 Uiso 1 1 calc R U . . .
C2 C -0.2649(2) 0.68846(15) 0.48309(18) 0.0478(7) Uani 1 1 d . . . . .
H2 H -0.216460 0.720361 0.437659 0.057 Uiso 1 1 calc R U . . .
C3 C -0.3461(2) 0.72054(14) 0.53666(16) 0.0426(6) Uani 1 1 d . . . . .
C4 C -0.4223(2) 0.67296(14) 0.60267(16) 0.0423(6) Uani 1 1 d . . . . .
C5 C -0.4082(2) 0.59279(14) 0.61506(18) 0.0452(6) Uani 1 1 d . . . . .
C6 C -0.3220(2) 0.56289(14) 0.55947(19) 0.0492(7) Uani 1 1 d . . . . .
H6 H -0.312027 0.509493 0.567392 0.059 Uiso 1 1 calc R U . . .
C7 C -0.3476(2) 0.80700(14) 0.52835(17) 0.0469(6) Uani 1 1 d . . . . .
H7 H -0.288183 0.822297 0.546936 0.056 Uiso 1 1 calc R U . . .
C8 C -0.4503(2) 0.83546(14) 0.58201(16) 0.0439(6) Uani 1 1 d . . . . .
C9 C -0.5260(2) 0.78513(14) 0.64418(17) 0.0455(6) Uani 1 1 d . . . . .
C10 C -0.5108(2) 0.70379(14) 0.65671(17) 0.0456(6) Uani 1 1 d . . . . .
C11 C -0.5850(2) 0.65527(14) 0.72125(18) 0.0491(7) Uani 1 1 d . . . . .
C12 C -0.5677(3) 0.57459(15) 0.73594(19) 0.0520(7) Uani 1 1 d . . . . .
C13 C -0.4806(3) 0.54473(15) 0.6827(2) 0.0549(8) Uani 1 1 d . . . . .
C14 C -0.4664(3) 0.91328(14) 0.57157(17) 0.0486(7) Uani 1 1 d . . . . .
H14 H -0.414681 0.947190 0.530023 0.058 Uiso 1 1 calc R U . . .
C15 C -0.5577(3) 0.94229(14) 0.62126(18) 0.0537(8) Uani 1 1 d . . . . .
H15 H -0.568105 0.995607 0.613086 0.064 Uiso 1 1 calc R U . . .
C16 C -0.6325(3) 0.89395(15) 0.68199(18) 0.0573(8) Uani 1 1 d . . . . .
H16 H -0.694472 0.914209 0.715562 0.069 Uiso 1 1 calc R U . . .
C17 C -0.6187(3) 0.81491(15) 0.69516(18) 0.0564(8) Uani 1 1 d . . . . .
C18 C -0.6956(4) 0.76372(19) 0.7599(3) 0.1004(18) Uani 1 1 d . . . . .
C19 C -0.6766(3) 0.68534(16) 0.7740(2) 0.0621(9) Uani 1 1 d . . . . .
C20 C -0.7511(3) 0.63434(18) 0.8408(2) 0.0718(11) Uani 1 1 d . . . . .
H20 H -0.813210 0.653423 0.875404 0.086 Uiso 1 1 calc R U . . .
C21 C -0.7308(3) 0.55692(19) 0.8538(2) 0.0738(11) Uani 1 1 d . . . . .
H21 H -0.779801 0.523893 0.897988 0.089 Uiso 1 1 calc R U . . .
C22 C -0.6424(3) 0.52682(17) 0.8048(2) 0.0633(9) Uani 1 1 d . . . . .
H22 H -0.630416 0.474019 0.816484 0.076 Uiso 1 1 calc R U . . .
C23 C -0.3155(2) 0.84670(13) 0.44139(17) 0.0437(6) Uani 1 1 d . . . . .
C24 C -0.2137(2) 0.88456(14) 0.40462(18) 0.0497(7) Uani 1 1 d . . . . .
C25 C -0.1856(3) 0.92100(15) 0.3253(2) 0.0585(9) Uani 1 1 d . . . . .
H25 H -0.116856 0.947884 0.300377 0.070 Uiso 1 1 calc R U . . .
C26 C -0.2548(3) 0.91896(16) 0.28242(19) 0.0604(9) Uani 1 1 d . . . . .
C27 C -0.3549(3) 0.88009(17) 0.32013(19) 0.0567(8) Uani 1 1 d . . . . .
H27 H -0.402927 0.877913 0.291091 0.068 Uiso 1 1 calc R U . . .
C28 C -0.3875(2) 0.84410(15) 0.39905(19) 0.0499(7) Uani 1 1 d . . . . .
C29 C -0.1302(3) 0.88649(19) 0.4455(2) 0.0643(9) Uani 1 1 d . . . . .
H29A H -0.157484 0.914457 0.489490 0.097 Uiso 1 1 calc R U . . .
H29B H -0.062512 0.912147 0.407470 0.097 Uiso 1 1 calc R U . . .
H29C H -0.116474 0.834099 0.465851 0.097 Uiso 1 1 calc R U . . .
C30 C -0.2213(4) 0.9575(2) 0.1964(2) 0.0892(14) Uani 1 1 d . . . . .
H30A H -0.155226 0.990092 0.183063 0.134 Uiso 1 1 calc R U . . .
H30B H -0.279675 0.988935 0.187904 0.134 Uiso 1 1 calc R U . . .
H30C H -0.207457 0.918590 0.162637 0.134 Uiso 1 1 calc R U . . .
C31 C -0.4962(3) 0.8034(2) 0.4365(2) 0.0656(9) Uani 1 1 d . . . . .
H31A H -0.487668 0.749479 0.455338 0.098 Uiso 1 1 calc R U . . .
H31B H -0.533618 0.807147 0.397440 0.098 Uiso 1 1 calc R U . . .
H31C H -0.538998 0.826757 0.481287 0.098 Uiso 1 1 calc R U . . .
C32 C -0.7886(3) 0.79540(16) 0.8178(2) 0.0651(10) Uani 1 1 d . . . . .
C33 C -0.8897(4) 0.79897(16) 0.80859(19) 0.0653(10) Uani 1 1 d . . . . .
C34 C -0.9752(3) 0.82656(17) 0.8652(2) 0.0580(8) Uani 1 1 d . . . . .
H34 H -1.044321 0.829909 0.858756 0.070 Uiso 1 1 calc R U . . .
C35 C -0.9610(3) 0.84909(14) 0.93054(17) 0.0481(7) Uani 1 1 d . . . . .
C36 C -0.8609(3) 0.84676(17) 0.93655(18) 0.0554(7) Uani 1 1 d . . . . .
H36 H -0.850068 0.864487 0.979977 0.066 Uiso 1 1 calc R U . . .
C37 C -0.7735(3) 0.81995(19) 0.8828(2) 0.0635(9) Uani 1 1 d . . . . .
C38 C -0.9066(7) 0.7763(3) 0.7367(3) 0.128(2) Uani 1 1 d . . . . .
H38A H -0.867440 0.813602 0.689300 0.191 Uiso 1 1 calc R U . . .
H38B H -0.984245 0.775046 0.743706 0.191 Uiso 1 1 calc R U . . .
H38C H -0.879108 0.725518 0.730464 0.191 Uiso 1 1 calc R U . . .
C39 C -1.0560(3) 0.8757(2) 0.9932(2) 0.0765(11) Uani 1 1 d . . . . .
H39A H -1.118815 0.880452 0.975035 0.115 Uiso 1 1 calc R U . . .
H39B H -1.036155 0.925431 1.002464 0.115 Uiso 1 1 calc R U . . .
H39C H -1.074394 0.838339 1.042655 0.115 Uiso 1 1 calc R U . . .
C40 C -0.6649(4) 0.8187(4) 0.8951(4) 0.122(2) Uani 1 1 d . . . . .
H40A H -0.635874 0.768025 0.891006 0.184 Uiso 1 1 calc R U . . .
H40B H -0.673736 0.829811 0.947802 0.184 Uiso 1 1 calc R U . . .
H40C H -0.614516 0.857362 0.854616 0.184 Uiso 1 1 calc R U . . .
C41 C -0.4590(3) 0.46152(15) 0.7004(2) 0.0527(7) Uani 1 1 d . . . . .
C42 C -0.5097(3) 0.40628(16) 0.6761(2) 0.0565(8) Uani 1 1 d . . . . .
C43 C -0.4924(3) 0.32972(16) 0.6976(2) 0.0594(8) Uani 1 1 d . . . . .
H43 H -0.528841 0.292146 0.682462 0.071 Uiso 1 1 calc R U . . .
C44 C -0.4249(3) 0.30642(15) 0.7395(2) 0.0565(8) Uani 1 1 d . . . . .
C45 C -0.3717(3) 0.36240(18) 0.7590(2) 0.0672(9) Uani 1 1 d . . . . .
H45 H -0.321948 0.347284 0.786061 0.081 Uiso 1 1 calc R U . . .
C46 C -0.3870(3) 0.43953(17) 0.7412(2) 0.0620(8) Uani 1 1 d . . . . .
C47 C -0.3264(4) 0.4980(2) 0.7635(3) 0.0940(14) Uani 1 1 d . . . . .
H47A H -0.280093 0.531532 0.715459 0.141 Uiso 1 1 calc R U . . .
H47B H -0.281192 0.472208 0.792645 0.141 Uiso 1 1 calc R U . . .
H47C H -0.378153 0.528550 0.797047 0.141 Uiso 1 1 calc R U . . .
C48 C -0.5821(4) 0.4290(2) 0.6274(3) 0.0794(11) Uani 1 1 d . . . . .
H48A H -0.652566 0.442178 0.661764 0.119 Uiso 1 1 calc R U . . .
H48B H -0.592514 0.386232 0.602571 0.119 Uiso 1 1 calc R U . . .
H48C H -0.548248 0.473338 0.586236 0.119 Uiso 1 1 calc R U . . .
C49 C -0.4082(3) 0.22245(17) 0.7614(3) 0.0770(11) Uani 1 1 d . . . . .
H49A H -0.478328 0.195426 0.792613 0.116 Uiso 1 1 calc R U . . .
H49B H -0.359515 0.216339 0.792705 0.116 Uiso 1 1 calc R U . . .
H49C H -0.376082 0.201132 0.713032 0.116 Uiso 1 1 calc R U . . .
C50 C 0.2422(2) 0.88939(16) 0.50756(19) 0.0497(7) Uani 1 1 d . . . . .
H50 H 0.264616 0.909932 0.545020 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2194(2) 0.81049(15) 0.51855(19) 0.0492(7) Uani 1 1 d . . . . .
H51 H 0.227224 0.778026 0.563433 0.059 Uiso 1 1 calc R U . . .
C52 C 0.1859(2) 0.77910(14) 0.46557(17) 0.0434(6) Uani 1 1 d . . . . .
C53 C 0.1700(2) 0.82697(13) 0.39983(16) 0.0423(6) Uani 1 1 d . . . . .
C54 C 0.1953(2) 0.90746(14) 0.38768(17) 0.0438(6) Uani 1 1 d . . . . .
C55 C 0.2320(2) 0.93685(14) 0.44283(18) 0.0475(7) Uani 1 1 d . . . . .
H55 H 0.249763 0.990050 0.434805 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1773(3) 0.69261(15) 0.47313(18) 0.0496(7) Uani 1 1 d . . . . .
H56 H 0.253904 0.677018 0.454169 0.060 Uiso 1 1 calc R U . . .
C57 C 0.1240(2) 0.66498(14) 0.41980(17) 0.0456(6) Uani 1 1 d . . . . .
C58 C 0.1045(2) 0.71570(14) 0.35779(16) 0.0458(6) Uani 1 1 d . . . . .
C59 C 0.1287(2) 0.79684(14) 0.34673(16) 0.0438(6) Uani 1 1 d . . . . .
C60 C 0.1140(3) 0.84608(15) 0.28186(18) 0.0477(7) Uani 1 1 d . . . . .
C61 C 0.1445(3) 0.92635(15) 0.26801(18) 0.0492(7) Uani 1 1 d . . . . .
C62 C 0.1845(3) 0.95557(15) 0.32009(18) 0.0503(7) Uani 1 1 d . . . . .
C63 C 0.0994(3) 0.58691(14) 0.42947(18) 0.0510(7) Uani 1 1 d . . . . .
H63 H 0.112951 0.552567 0.470948 0.061 Uiso 1 1 calc R U . . .
C64 C 0.0551(3) 0.55869(14) 0.37914(18) 0.0526(7) Uani 1 1 d . . . . .
H64 H 0.038485 0.505383 0.386598 0.063 Uiso 1 1 calc R U . . .
C65 C 0.0352(3) 0.60755(16) 0.31869(18) 0.0573(8) Uani 1 1 d . . . . .
H65 H 0.004834 0.587773 0.284699 0.069 Uiso 1 1 calc R U . . .
C66 C 0.0595(3) 0.68657(15) 0.30673(18) 0.0541(8) Uani 1 1 d . . . . .
C67 C 0.0409(5) 0.7381(2) 0.2425(3) 0.0994(18) Uani 1 1 d . . . . .
C68 C 0.0713(3) 0.81658(17) 0.22941(19) 0.0602(8) Uani 1 1 d . . . . .
C69 C 0.0575(3) 0.86793(18) 0.1634(2) 0.0675(10) Uani 1 1 d . . . . .
H69 H 0.026658 0.849160 0.129084 0.081 Uiso 1 1 calc R U . . .
C70 C 0.0893(4) 0.94522(19) 0.1498(2) 0.0720(10) Uani 1 1 d . . . . .
H70 H 0.080681 0.978281 0.105566 0.086 Uiso 1 1 calc R U . . .
C71 C 0.1333(3) 0.97523(17) 0.1992(2) 0.0654(9) Uani 1 1 d . . . . .
H71 H 0.156027 1.027849 0.187728 0.078 Uiso 1 1 calc R U . . .
C72 C 0.1303(2) 0.65231(13) 0.55992(17) 0.0447(6) Uani 1 1 d . . . . .
C73 C 0.1999(2) 0.61449(14) 0.59597(18) 0.0474(7) Uani 1 1 d . . . . .
C74 C 0.1566(3) 0.57785(16) 0.6748(2) 0.0576(8) Uani 1 1 d . . . . .
H74 H 0.203793 0.552215 0.699682 0.069 Uiso 1 1 calc R U . . .
C75 C 0.0471(3) 0.57758(16) 0.71822(19) 0.0610(9) Uani 1 1 d . . . . .
C76 C -0.0194(3) 0.61623(18) 0.6813(2) 0.0592(9) Uani 1 1 d . . . . .
H76 H -0.094371 0.617596 0.710466 0.071 Uiso 1 1 calc R U . . .
C77 C 0.0198(3) 0.65323(15) 0.60298(19) 0.0501(7) Uani 1 1 d . . . . .
C78 C 0.3206(3) 0.61438(19) 0.5551(2) 0.0671(9) Uani 1 1 d . . . . .
H78A H 0.354100 0.587172 0.592159 0.101 Uiso 1 1 calc R U . . .
H78B H 0.351173 0.667179 0.537169 0.101 Uiso 1 1 calc R U . . .
H78C H 0.335217 0.588713 0.509337 0.101 Uiso 1 1 calc R U . . .
C79 C 0.0014(5) 0.5387(2) 0.8039(2) 0.0938(15) Uani 1 1 d . . . . .
H79A H 0.047270 0.497199 0.814085 0.141 Uiso 1 1 calc R U . . .
H79B H -0.072448 0.517756 0.815044 0.141 Uiso 1 1 calc R U . . .
H79C H -0.000421 0.575973 0.838236 0.141 Uiso 1 1 calc R U . . .
C80 C -0.0568(3) 0.6937(2) 0.5651(2) 0.0688(9) Uani 1 1 d . . . . .
H80A H -0.031434 0.747397 0.544778 0.103 Uiso 1 1 calc R U . . .
H80B H -0.129681 0.690773 0.604542 0.103 Uiso 1 1 calc R U . . .
H80C H -0.059103 0.669157 0.521263 0.103 Uiso 1 1 calc R U . . .
C81 C 0.0026(3) 0.70691(16) 0.18345(19) 0.0591(7) Uani 1 1 d . U . . .
C82 C -0.1058(3) 0.69795(17) 0.1931(2) 0.0666(8) Uani 1 1 d . U . . .
C83 C -0.1337(4) 0.67099(19) 0.1347(2) 0.0717(8) Uani 1 1 d . U . . .
H83 H -0.208399 0.664821 0.141055 0.086 Uiso 1 1 calc R U . . .
C84 C -0.0588(4) 0.65295(18) 0.0687(2) 0.0703(8) Uani 1 1 d . U . . .
C85 C 0.0462(4) 0.66084(19) 0.0616(2) 0.0742(8) Uani 1 1 d . U . . .
H85 H 0.099352 0.646919 0.016639 0.089 Uiso 1 1 calc R U . . .
C86 C 0.0802(3) 0.68804(19) 0.1161(2) 0.0698(8) Uani 1 1 d . U . . .
C87 C -0.1890(5) 0.7166(3) 0.2668(3) 0.1113(17) Uani 1 1 d . U . . .
H87A H -0.197094 0.674585 0.311258 0.167 Uiso 1 1 calc R U . . .
H87B H -0.258801 0.723611 0.258160 0.167 Uiso 1 1 calc R U . . .
H87C H -0.165093 0.763773 0.278845 0.167 Uiso 1 1 calc R U . . .
C88 C -0.0872(6) 0.6247(3) 0.0041(3) 0.1130(15) Uani 1 1 d . U . . .
H88A H -0.049368 0.657642 -0.046869 0.170 Uiso 1 1 calc R U . . .
H88B H -0.165741 0.625933 0.015151 0.170 Uiso 1 1 calc R U . . .
H88C H -0.064962 0.572156 0.001979 0.170 Uiso 1 1 calc R U . . .
C89 C 0.2000(5) 0.6942(4) 0.1013(4) 0.1176(16) Uani 1 1 d . U . . .
H89A H 0.217051 0.737615 0.122683 0.176 Uiso 1 1 calc R U . . .
H89B H 0.239201 0.701929 0.044115 0.176 Uiso 1 1 calc R U . . .
H89C H 0.221969 0.647020 0.127285 0.176 Uiso 1 1 calc R U . . .
C90 C 0.2221(2) 1.03870(14) 0.30220(19) 0.0491(7) Uani 1 1 d . . . . .
C91 C 0.3313(3) 1.05928(16) 0.2609(2) 0.0573(8) Uani 1 1 d . . . . .
C92 C 0.3648(3) 1.13637(18) 0.2406(2) 0.0634(9) Uani 1 1 d . . . . .
H92 H 0.439237 1.150447 0.212341 0.076 Uiso 1 1 calc R U . . .
C93 C 0.2935(3) 1.19312(15) 0.2600(2) 0.0557(8) Uani 1 1 d . . . . .
C94 C 0.1874(3) 1.17136(16) 0.3025(2) 0.0586(8) Uani 1 1 d . . . . .
H94 H 0.137403 1.209730 0.316729 0.070 Uiso 1 1 calc R U . . .
C95 C 0.1499(3) 1.09493(16) 0.3257(2) 0.0564(8) Uani 1 1 d . . . . .
C96 C 0.4135(3) 0.9997(2) 0.2381(3) 0.0891(14) Uani 1 1 d . . . . .
H96A H 0.417735 0.967042 0.286136 0.134 Uiso 1 1 calc R U . . .
H96B H 0.484794 1.025088 0.207269 0.134 Uiso 1 1 calc R U . . .
H96C H 0.391105 0.968265 0.206147 0.134 Uiso 1 1 calc R U . . .
C97 C 0.3308(3) 1.27708(17) 0.2351(3) 0.0763(11) Uani 1 1 d . . . . .
H97A H 0.292461 1.302824 0.200692 0.114 Uiso 1 1 calc R U . . .
H97B H 0.409147 1.281880 0.206370 0.114 Uiso 1 1 calc R U . . .
H97C H 0.315032 1.300768 0.282299 0.114 Uiso 1 1 calc R U . . .
C98 C 0.0334(3) 1.0731(2) 0.3750(3) 0.0819(12) Uani 1 1 d . . . . .
H98A H -0.003739 1.053651 0.342676 0.123 Uiso 1 1 calc R U . . .
H98B H -0.002298 1.118038 0.394042 0.123 Uiso 1 1 calc R U . . .
H98C H 0.030318 1.033267 0.420318 0.123 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0099
5 0 3 0.0546
0 5 2 0.0580
1 -1 0 0.0695
-2 -5 0 0.0343
1 1 1 0.0407
-1 -1 -1 0.0177
0 0 1 0.0099
-1 1 0 0.0514
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.2(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 C7 119.4(2) . . ?
C4 C3 C7 120.4(2) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 C10 121.5(2) . . ?
C10 C4 C5 119.8(2) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C13 121.4(2) . . ?
C13 C5 C4 119.6(2) . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C3 C7 H7 105.3 . . ?
C3 C7 C23 112.0(2) . . ?
C8 C7 C3 114.3(2) . . ?
C8 C7 H7 105.3 . . ?
C8 C7 C23 113.6(2) . . ?
C23 C7 H7 105.3 . . ?
C9 C8 C7 121.3(2) . . ?
C14 C8 C7 118.9(2) . . ?
C14 C8 C9 119.8(2) . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 C17 119.3(2) . . ?
C17 C9 C10 119.8(2) . . ?
C4 C10 C9 120.0(2) . . ?
C11 C10 C4 120.2(2) . . ?
C11 C10 C9 119.7(2) . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 C19 120.6(2) . . ?
C19 C11 C12 119.5(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C22 121.9(2) . . ?
C22 C12 C11 118.7(3) . . ?
C5 C13 C41 119.5(3) . . ?
C12 C13 C5 120.9(2) . . ?
C12 C13 C41 119.4(3) . . ?
C8 C14 H14 119.6 . . ?
C8 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C9 C17 C18 119.5(3) . . ?
C16 C17 C9 119.1(3) . . ?
C16 C17 C18 121.4(3) . . ?
C17 C18 C32 119.8(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 C32 119.7(3) . . ?
C11 C19 C20 119.5(3) . . ?
C18 C19 C11 120.1(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C12 C22 H22 119.7 . . ?
C21 C22 C12 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C7 119.3(3) . . ?
C24 C23 C28 120.3(3) . . ?
C28 C23 C7 120.4(3) . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 C29 123.1(3) . . ?
C25 C24 C29 118.0(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 C30 120.7(4) . . ?
C27 C26 C30 121.2(4) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(3) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C31 121.6(3) . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C31 119.9(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C18 120.7(4) . . ?
C33 C32 C37 119.8(3) . . ?
C37 C32 C18 119.5(4) . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 C38 120.7(4) . . ?
C34 C33 C38 120.3(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C39 120.5(3) . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C39 121.4(3) . . ?
C35 C36 H36 118.4 . . ?
C35 C36 C37 123.3(3) . . ?
C37 C36 H36 118.4 . . ?
C32 C37 C40 122.1(4) . . ?
C36 C37 C32 118.5(3) . . ?
C36 C37 C40 119.4(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C13 120.7(3) . . ?
C46 C41 C13 119.5(3) . . ?
C46 C41 C42 119.8(3) . . ?
C41 C42 C48 120.8(3) . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 C48 120.3(3) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.5(3) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 117.2(3) . . ?
C43 C44 C49 120.7(3) . . ?
C45 C44 C49 122.0(3) . . ?
C44 C45 H45 118.3 . . ?
C44 C45 C46 123.3(3) . . ?
C46 C45 H45 118.3 . . ?
C41 C46 C47 120.8(3) . . ?
C45 C46 C41 118.1(3) . . ?
C45 C46 C47 121.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50 120.0 . . ?
C55 C50 H50 120.0 . . ?
C55 C50 C51 120.0(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 120.1(2) . . ?
C51 C52 C56 119.6(3) . . ?
C53 C52 C56 120.0(2) . . ?
C52 C53 C54 118.6(2) . . ?
C52 C53 C59 121.5(2) . . ?
C59 C53 C54 119.9(2) . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 C62 121.7(2) . . ?
C62 C54 C53 119.1(2) . . ?
C50 C55 C54 120.7(2) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C52 C56 H56 105.2 . . ?
C52 C56 C72 112.0(2) . . ?
C57 C56 C52 114.6(2) . . ?
C57 C56 H56 105.2 . . ?
C57 C56 C72 113.5(2) . . ?
C72 C56 H56 105.2 . . ?
C58 C57 C56 121.5(2) . . ?
C63 C57 C56 119.0(3) . . ?
C63 C57 C58 119.4(2) . . ?
C57 C58 C59 120.6(2) . . ?
C57 C58 C66 119.4(2) . . ?
C66 C58 C59 120.0(3) . . ?
C53 C59 C58 120.3(2) . . ?
C60 C59 C53 120.0(2) . . ?
C60 C59 C58 119.6(2) . . ?
C59 C60 C61 119.6(3) . . ?
C59 C60 C68 120.3(2) . . ?
C68 C60 C61 120.1(3) . . ?
C60 C61 C71 118.8(3) . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 C71 121.1(2) . . ?
C54 C62 C90 119.4(3) . . ?
C61 C62 C54 121.0(2) . . ?
C61 C62 C90 119.5(3) . . ?
C57 C63 H63 119.6 . . ?
C64 C63 C57 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C58 C66 C67 119.6(2) . . ?
C65 C66 C58 119.4(3) . . ?
C65 C66 C67 121.0(3) . . ?
C66 C67 C81 120.0(3) . . ?
C68 C67 C66 119.7(3) . . ?
C68 C67 C81 119.9(3) . . ?
C60 C68 C69 119.3(3) . . ?
C67 C68 C60 120.6(3) . . ?
C67 C68 C69 120.1(3) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.1 . . ?
C71 C70 C69 121.8(3) . . ?
C71 C70 H70 119.1 . . ?
C61 C71 H71 120.0 . . ?
C70 C71 C61 120.0(3) . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C56 118.9(3) . . ?
C73 C72 C77 119.9(3) . . ?
C77 C72 C56 121.1(3) . . ?
C72 C73 C74 118.6(3) . . ?
C72 C73 C78 123.1(3) . . ?
C74 C73 C78 118.2(3) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.3(3) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C79 121.8(4) . . ?
C76 C75 C74 117.8(3) . . ?
C76 C75 C79 120.4(4) . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.1(3) . . ?
C77 C76 H76 119.0 . . ?
C72 C77 C80 120.7(3) . . ?
C76 C77 C72 119.4(3) . . ?
C76 C77 C80 119.9(3) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C67 122.1(4) . . ?
C82 C81 C86 119.3(3) . . ?
C86 C81 C67 118.6(4) . . ?
C81 C82 C83 118.2(4) . . ?
C81 C82 C87 118.9(4) . . ?
C83 C82 C87 122.9(4) . . ?
C82 C83 H83 118.5 . . ?
C84 C83 C82 123.0(4) . . ?
C84 C83 H83 118.5 . . ?
C83 C84 C88 123.8(5) . . ?
C85 C84 C83 117.5(3) . . ?
C85 C84 C88 118.7(4) . . ?
C84 C85 H85 118.5 . . ?
C84 C85 C86 123.0(4) . . ?
C86 C85 H85 118.5 . . ?
C81 C86 C89 123.2(4) . . ?
C85 C86 C81 119.0(4) . . ?
C85 C86 C89 117.8(4) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C62 118.9(3) . . ?
C91 C90 C95 119.7(2) . . ?
C95 C90 C62 121.3(3) . . ?
C90 C91 C96 121.4(3) . . ?
C92 C91 C90 118.8(3) . . ?
C92 C91 C96 119.8(3) . . ?
C91 C92 H92 118.9 . . ?
C93 C92 C91 122.2(3) . . ?
C93 C92 H92 118.9 . . ?
C92 C93 C97 121.5(3) . . ?
C94 C93 C92 117.8(3) . . ?
C94 C93 C97 120.7(3) . . ?
C93 C94 H94 118.8 . . ?
C93 C94 C95 122.4(3) . . ?
C95 C94 H94 118.8 . . ?
C90 C95 C98 120.3(3) . . ?
C94 C95 C90 118.9(3) . . ?
C94 C95 C98 120.8(3) . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.403(4) . ?
C1 C6 1.360(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 C4 1.421(4) . ?
C3 C7 1.519(3) . ?
C4 C5 1.425(3) . ?
C4 C10 1.424(4) . ?
C5 C6 1.413(4) . ?
C5 C13 1.421(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.518(4) . ?
C7 C23 1.535(4) . ?
C8 C9 1.408(4) . ?
C8 C14 1.388(3) . ?
C9 C10 1.448(3) . ?
C9 C17 1.423(4) . ?
C10 C11 1.405(4) . ?
C11 C12 1.444(4) . ?
C11 C19 1.431(4) . ?
C12 C13 1.397(4) . ?
C12 C22 1.442(4) . ?
C13 C41 1.505(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(4) . ?
C17 C18 1.444(5) . ?
C18 C19 1.409(4) . ?
C18 C32 1.501(5) . ?
C19 C20 1.447(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C28 1.405(4) . ?
C24 C25 1.402(5) . ?
C24 C29 1.514(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 C27 1.383(5) . ?
C26 C30 1.513(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C28 C31 1.487(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.387(6) . ?
C32 C37 1.400(6) . ?
C33 C34 1.398(5) . ?
C33 C38 1.515(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C35 C36 1.349(5) . ?
C35 C39 1.518(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(5) . ?
C37 C40 1.509(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.396(5) . ?
C41 C46 1.395(5) . ?
C42 C43 1.389(4) . ?
C42 C48 1.507(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(5) . ?
C44 C45 1.376(5) . ?
C44 C49 1.511(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(4) . ?
C46 C47 1.498(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.402(4) . ?
C50 C55 1.370(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C52 C53 1.417(4) . ?
C52 C56 1.522(3) . ?
C53 C54 1.434(3) . ?
C53 C59 1.427(4) . ?
C54 C55 1.418(4) . ?
C54 C62 1.420(4) . ?
C55 H55 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.510(4) . ?
C56 C72 1.535(4) . ?
C57 C58 1.410(4) . ?
C57 C63 1.395(3) . ?
C58 C59 1.444(3) . ?
C58 C66 1.416(4) . ?
C59 C60 1.410(4) . ?
C60 C61 1.441(4) . ?
C60 C68 1.423(4) . ?
C61 C62 1.393(4) . ?
C61 C71 1.445(4) . ?
C62 C90 1.507(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.406(4) . ?
C66 C67 1.443(5) . ?
C67 C68 1.411(4) . ?
C67 C81 1.509(5) . ?
C68 C69 1.440(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(4) . ?
C72 C77 1.399(4) . ?
C73 C74 1.396(5) . ?
C73 C78 1.506(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(5) . ?
C75 C76 1.377(5) . ?
C75 C79 1.510(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(5) . ?
C77 C80 1.507(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.376(5) . ?
C81 C86 1.398(6) . ?
C82 C83 1.386(5) . ?
C82 C87 1.506(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.361(6) . ?
C84 C85 1.341(6) . ?
C84 C88 1.504(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.369(5) . ?
C86 C89 1.500(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.392(4) . ?
C90 C95 1.393(4) . ?
C91 C92 1.390(4) . ?
C91 C96 1.513(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.380(5) . ?
C93 C94 1.365(5) . ?
C93 C97 1.518(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.393(4) . ?
C95 C98 1.502(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3.1(4) . . . . ?
C1 C2 C3 C7 171.7(3) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
C2 C3 C4 C5 4.4(4) . . . . ?
C2 C3 C4 C10 -176.4(3) . . . . ?
C2 C3 C7 C8 170.4(3) . . . . ?
C2 C3 C7 C23 39.3(4) . . . . ?
C3 C4 C5 C6 -2.8(4) . . . . ?
C3 C4 C5 C13 177.2(3) . . . . ?
C3 C4 C10 C9 1.3(4) . . . . ?
C3 C4 C10 C11 179.7(3) . . . . ?
C3 C7 C8 C9 11.9(4) . . . . ?
C3 C7 C8 C14 -171.3(3) . . . . ?
C3 C7 C23 C24 -106.3(3) . . . . ?
C3 C7 C23 C28 73.0(3) . . . . ?
C4 C3 C7 C8 -14.8(4) . . . . ?
C4 C3 C7 C23 -145.8(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C13 C12 2.1(5) . . . . ?
C4 C5 C13 C41 -173.6(3) . . . . ?
C4 C10 C11 C12 4.1(5) . . . . ?
C4 C10 C11 C19 -177.5(3) . . . . ?
C5 C4 C10 C9 -179.6(3) . . . . ?
C5 C4 C10 C11 -1.1(4) . . . . ?
C5 C13 C41 C42 -96.3(4) . . . . ?
C5 C13 C41 C46 83.5(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C5 C13 C12 -177.9(3) . . . . ?
C6 C5 C13 C41 6.4(5) . . . . ?
C7 C3 C4 C5 -170.4(3) . . . . ?
C7 C3 C4 C10 8.8(4) . . . . ?
C7 C8 C9 C10 -2.9(4) . . . . ?
C7 C8 C9 C17 177.2(3) . . . . ?
C7 C8 C14 C15 -177.7(3) . . . . ?
C7 C23 C24 C25 -179.6(2) . . . . ?
C7 C23 C24 C29 2.2(4) . . . . ?
C7 C23 C28 C27 -179.3(2) . . . . ?
C7 C23 C28 C31 0.1(4) . . . . ?
C8 C7 C23 C24 122.3(3) . . . . ?
C8 C7 C23 C28 -58.4(3) . . . . ?
C8 C9 C10 C4 -4.3(4) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C8 C9 C17 C16 0.2(5) . . . . ?
C8 C9 C17 C18 -178.9(4) . . . . ?
C8 C14 C15 C16 0.7(5) . . . . ?
C9 C8 C14 C15 -0.9(5) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C9 C10 C11 C19 1.0(5) . . . . ?
C9 C17 C18 C19 2.4(7) . . . . ?
C9 C17 C18 C32 175.0(4) . . . . ?
C10 C4 C5 C6 178.0(3) . . . . ?
C10 C4 C5 C13 -2.0(4) . . . . ?
C10 C9 C17 C16 -179.7(3) . . . . ?
C10 C9 C17 C18 1.2(6) . . . . ?
C10 C11 C12 C13 -4.1(5) . . . . ?
C10 C11 C12 C22 177.0(3) . . . . ?
C10 C11 C19 C18 2.6(6) . . . . ?
C10 C11 C19 C20 -179.1(3) . . . . ?
C11 C12 C13 C5 1.0(5) . . . . ?
C11 C12 C13 C41 176.7(3) . . . . ?
C11 C12 C22 C21 2.5(6) . . . . ?
C11 C19 C20 C21 1.7(6) . . . . ?
C12 C11 C19 C18 -179.0(4) . . . . ?
C12 C11 C19 C20 -0.7(5) . . . . ?
C12 C13 C41 C42 88.0(4) . . . . ?
C12 C13 C41 C46 -92.3(4) . . . . ?
C13 C5 C6 C1 179.9(3) . . . . ?
C13 C12 C22 C21 -176.3(4) . . . . ?
C13 C41 C42 C43 -176.3(3) . . . . ?
C13 C41 C42 C48 3.8(5) . . . . ?
C13 C41 C46 C45 177.7(3) . . . . ?
C13 C41 C46 C47 -3.5(6) . . . . ?
C14 C8 C9 C10 -179.6(3) . . . . ?
C14 C8 C9 C17 0.5(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C9 -0.4(5) . . . . ?
C15 C16 C17 C18 178.7(4) . . . . ?
C16 C17 C18 C19 -176.7(4) . . . . ?
C16 C17 C18 C32 -4.1(7) . . . . ?
C17 C9 C10 C4 175.6(3) . . . . ?
C17 C9 C10 C11 -2.9(5) . . . . ?
C17 C18 C19 C11 -4.3(8) . . . . ?
C17 C18 C19 C20 177.4(4) . . . . ?
C17 C18 C32 C33 95.9(5) . . . . ?
C17 C18 C32 C37 -85.6(6) . . . . ?
C18 C19 C20 C21 180.0(5) . . . . ?
C18 C32 C33 C34 177.9(3) . . . . ?
C18 C32 C33 C38 -4.4(5) . . . . ?
C18 C32 C37 C36 -178.1(3) . . . . ?
C18 C32 C37 C40 2.6(5) . . . . ?
C19 C11 C12 C13 177.5(3) . . . . ?
C19 C11 C12 C22 -1.4(5) . . . . ?
C19 C18 C32 C33 -91.5(6) . . . . ?
C19 C18 C32 C37 87.0(6) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C12 -1.6(7) . . . . ?
C22 C12 C13 C5 179.8(3) . . . . ?
C22 C12 C13 C41 -4.5(5) . . . . ?
C23 C7 C8 C9 142.2(3) . . . . ?
C23 C7 C8 C14 -41.0(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C24 C23 C28 C31 179.3(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C24 C25 C26 C30 -178.8(3) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 -0.8(4) . . . . ?
C26 C27 C28 C31 179.8(3) . . . . ?
C28 C23 C24 C25 1.1(4) . . . . ?
C28 C23 C24 C29 -177.1(3) . . . . ?
C29 C24 C25 C26 176.9(3) . . . . ?
C30 C26 C27 C28 179.9(3) . . . . ?
C32 C18 C19 C11 -176.9(4) . . . . ?
C32 C18 C19 C20 4.8(8) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C32 C37 C36 0.4(4) . . . . ?
C33 C32 C37 C40 -178.9(4) . . . . ?
C33 C34 C35 C36 2.7(4) . . . . ?
C33 C34 C35 C39 -177.4(3) . . . . ?
C34 C35 C36 C37 -3.0(4) . . . . ?
C35 C36 C37 C32 1.4(5) . . . . ?
C35 C36 C37 C40 -179.2(4) . . . . ?
C37 C32 C33 C34 -0.6(4) . . . . ?
C37 C32 C33 C38 177.1(3) . . . . ?
C38 C33 C34 C35 -178.7(3) . . . . ?
C39 C35 C36 C37 177.1(3) . . . . ?
C41 C42 C43 C44 -2.0(5) . . . . ?
C42 C41 C46 C45 -2.5(5) . . . . ?
C42 C41 C46 C47 176.3(4) . . . . ?
C42 C43 C44 C45 -1.3(5) . . . . ?
C42 C43 C44 C49 -179.9(3) . . . . ?
C43 C44 C45 C46 2.8(6) . . . . ?
C44 C45 C46 C41 -0.9(6) . . . . ?
C44 C45 C46 C47 -179.7(4) . . . . ?
C46 C41 C42 C43 3.9(5) . . . . ?
C46 C41 C42 C48 -176.0(4) . . . . ?
C48 C42 C43 C44 177.9(4) . . . . ?
C49 C44 C45 C46 -178.6(4) . . . . ?
C50 C51 C52 C53 -2.3(4) . . . . ?
C50 C51 C52 C56 171.5(3) . . . . ?
C51 C50 C55 C54 2.0(5) . . . . ?
C51 C52 C53 C54 3.4(4) . . . . ?
C51 C52 C53 C59 -175.9(3) . . . . ?
C51 C52 C56 C57 171.3(3) . . . . ?
C51 C52 C56 C72 40.1(4) . . . . ?
C52 C53 C54 C55 -2.0(4) . . . . ?
C52 C53 C54 C62 177.2(3) . . . . ?
C52 C53 C59 C58 -1.6(4) . . . . ?
C52 C53 C59 C60 -179.9(3) . . . . ?
C52 C56 C57 C58 12.0(4) . . . . ?
C52 C56 C57 C63 -171.7(3) . . . . ?
C52 C56 C72 C73 -105.4(3) . . . . ?
C52 C56 C72 C77 74.4(3) . . . . ?
C53 C52 C56 C57 -15.0(4) . . . . ?
C53 C52 C56 C72 -146.2(3) . . . . ?
C53 C54 C55 C50 -0.7(4) . . . . ?
C53 C54 C62 C61 3.3(4) . . . . ?
C53 C54 C62 C90 -173.5(3) . . . . ?
C53 C59 C60 C61 2.1(4) . . . . ?
C53 C59 C60 C68 -179.0(3) . . . . ?
C54 C53 C59 C58 179.0(3) . . . . ?
C54 C53 C59 C60 0.7(4) . . . . ?
C54 C62 C90 C91 83.8(4) . . . . ?
C54 C62 C90 C95 -96.6(4) . . . . ?
C55 C50 C51 C52 -0.5(5) . . . . ?
C55 C54 C62 C61 -177.6(3) . . . . ?
C55 C54 C62 C90 5.6(4) . . . . ?
C56 C52 C53 C54 -170.3(3) . . . . ?
C56 C52 C53 C59 10.4(4) . . . . ?
C56 C57 C58 C59 -4.1(4) . . . . ?
C56 C57 C58 C66 176.7(3) . . . . ?
C56 C57 C63 C64 -176.9(3) . . . . ?
C56 C72 C73 C74 -179.9(2) . . . . ?
C56 C72 C73 C78 3.1(4) . . . . ?
C56 C72 C77 C76 -179.9(2) . . . . ?
C56 C72 C77 C80 0.3(4) . . . . ?
C57 C56 C72 C73 122.9(3) . . . . ?
C57 C56 C72 C77 -57.3(3) . . . . ?
C57 C58 C59 C53 -1.7(4) . . . . ?
C57 C58 C59 C60 176.6(3) . . . . ?
C57 C58 C66 C65 -0.1(5) . . . . ?
C57 C58 C66 C67 -179.1(4) . . . . ?
C57 C63 C64 C65 0.2(5) . . . . ?
C58 C57 C63 C64 -0.5(5) . . . . ?
C58 C59 C60 C61 -176.2(3) . . . . ?
C58 C59 C60 C68 2.6(5) . . . . ?
C58 C66 C67 C68 2.4(7) . . . . ?
C58 C66 C67 C81 174.4(4) . . . . ?
C59 C53 C54 C55 177.4(3) . . . . ?
C59 C53 C54 C62 -3.4(4) . . . . ?
C59 C58 C66 C65 -179.3(3) . . . . ?
C59 C58 C66 C67 1.7(5) . . . . ?
C59 C60 C61 C62 -2.3(5) . . . . ?
C59 C60 C61 C71 177.3(3) . . . . ?
C59 C60 C68 C67 1.4(6) . . . . ?
C59 C60 C68 C69 -179.8(3) . . . . ?
C60 C61 C62 C54 -0.4(5) . . . . ?
C60 C61 C62 C90 176.4(3) . . . . ?
C60 C61 C71 C70 2.9(5) . . . . ?
C60 C68 C69 C70 2.2(6) . . . . ?
C61 C60 C68 C67 -179.7(4) . . . . ?
C61 C60 C68 C69 -0.9(5) . . . . ?
C61 C62 C90 C91 -93.1(4) . . . . ?
C61 C62 C90 C95 86.5(4) . . . . ?
C62 C54 C55 C50 -179.9(3) . . . . ?
C62 C61 C71 C70 -177.6(4) . . . . ?
C62 C90 C91 C92 176.5(3) . . . . ?
C62 C90 C91 C96 -3.7(5) . . . . ?
C62 C90 C95 C94 -175.2(3) . . . . ?
C62 C90 C95 C98 4.5(5) . . . . ?
C63 C57 C58 C59 179.6(3) . . . . ?
C63 C57 C58 C66 0.4(5) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 C58 -0.2(5) . . . . ?
C64 C65 C66 C67 178.8(4) . . . . ?
C65 C66 C67 C68 -176.7(4) . . . . ?
C65 C66 C67 C81 -4.6(7) . . . . ?
C66 C58 C59 C53 177.5(3) . . . . ?
C66 C58 C59 C60 -4.2(4) . . . . ?
C66 C67 C68 C60 -3.9(7) . . . . ?
C66 C67 C68 C69 177.3(4) . . . . ?
C66 C67 C81 C82 92.1(6) . . . . ?
C66 C67 C81 C86 -89.2(5) . . . . ?
C67 C68 C69 C70 -179.0(4) . . . . ?
C67 C81 C82 C83 178.1(3) . . . . ?
C67 C81 C82 C87 -2.8(5) . . . . ?
C67 C81 C86 C85 -178.9(3) . . . . ?
C67 C81 C86 C89 2.7(5) . . . . ?
C68 C60 C61 C62 178.9(3) . . . . ?
C68 C60 C61 C71 -1.6(5) . . . . ?
C68 C67 C81 C82 -95.8(5) . . . . ?
C68 C67 C81 C86 82.9(6) . . . . ?
C68 C69 C70 C71 -0.9(7) . . . . ?
C69 C70 C71 C61 -1.6(6) . . . . ?
C71 C61 C62 C54 180.0(3) . . . . ?
C71 C61 C62 C90 -3.2(5) . . . . ?
C72 C56 C57 C58 142.4(3) . . . . ?
C72 C56 C57 C63 -41.3(4) . . . . ?
C72 C73 C74 C75 0.3(4) . . . . ?
C73 C72 C77 C76 -0.1(4) . . . . ?
C73 C72 C77 C80 -179.9(2) . . . . ?
C73 C74 C75 C76 -1.1(4) . . . . ?
C73 C74 C75 C79 -179.1(3) . . . . ?
C74 C75 C76 C77 1.3(4) . . . . ?
C75 C76 C77 C72 -0.8(4) . . . . ?
C75 C76 C77 C80 179.0(3) . . . . ?
C77 C72 C73 C74 0.3(4) . . . . ?
C77 C72 C73 C78 -176.7(3) . . . . ?
C78 C73 C74 C75 177.4(3) . . . . ?
C79 C75 C76 C77 179.4(3) . . . . ?
C81 C67 C68 C60 -176.0(4) . . . . ?
C81 C67 C68 C69 5.2(7) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C82 C81 C86 C85 -0.2(5) . . . . ?
C82 C81 C86 C89 -178.6(4) . . . . ?
C82 C83 C84 C85 1.1(5) . . . . ?
C82 C83 C84 C88 -179.1(4) . . . . ?
C83 C84 C85 C86 -2.0(5) . . . . ?
C84 C85 C86 C81 1.6(5) . . . . ?
C84 C85 C86 C89 -180.0(4) . . . . ?
C86 C81 C82 C83 -0.6(4) . . . . ?
C86 C81 C82 C87 178.5(3) . . . . ?
C87 C82 C83 C84 -178.9(4) . . . . ?
C88 C84 C85 C86 178.2(4) . . . . ?
C90 C91 C92 C93 0.0(6) . . . . ?
C91 C90 C95 C94 4.3(5) . . . . ?
C91 C90 C95 C98 -175.9(4) . . . . ?
C91 C92 C93 C94 1.8(6) . . . . ?
C91 C92 C93 C97 -178.1(4) . . . . ?
C92 C93 C94 C95 -0.5(6) . . . . ?
C93 C94 C95 C90 -2.5(5) . . . . ?
C93 C94 C95 C98 177.7(4) . . . . ?
C95 C90 C91 C92 -3.1(5) . . . . ?
C95 C90 C91 C96 176.7(4) . . . . ?
C96 C91 C92 C93 -179.8(4) . . . . ?
C97 C93 C94 C95 179.4(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.332 0.000 659 123 ' '
