#------------------------------------------------------------------------------
#$Date: 2022-08-20 00:54:49 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130560.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_7130560
loop_
_publ_author_name
'Meng, Qi'
'Cui, Liwen'
'Liao, Qi'
'Xu, Jian'
'Wang, Yuxiang'
_publ_section_title
;
 Chiral cyclic architectonics with tetraphenylethylenes: conformation
 immobilization, optical resolution and circularly polarized luminescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04139A
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C48 H34 O2'
_chemical_formula_sum            'C48 H34 O2'
_chemical_formula_weight         642.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-29 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.691(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.682(2)
_cell_length_b                   11.1603(9)
_cell_length_c                   27.232(3)
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.407
_cell_measurement_theta_min      2.364
_cell_volume                     8042.3(12)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34565
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.980
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0755 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.9011. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 1_0m_a.res in C2
CELL   28.6820   11.1603   27.2320     90.00    112.69     90.00
SPGR C2
# Solvent Accessible Volume =      2028
# Electrons Found in S.A.V. =       605
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.973 0.456 0.323 !      13.28 eA-3
C102 0.062 0.323 0.374 !       8.02 eA-3
C103 0.952 0.432 0.452 !       6.86 eA-3
C104 0.978 0.083 0.540 !       5.93 eA-3
C105 0.234 0.341 0.689 !       5.73 eA-3
C106 0.820 0.348 0.310 !       5.53 eA-3
C107 0.104 0.191 0.620 !       5.40 eA-3
C108 0.463 0.058 0.031 !       5.36 eA-3
C109 0.797 0.341 0.317 !       5.23 eA-3
C110 0.475 0.485 0.529 !       5.06 eA-3
C111 0.880 0.175 0.348 !       4.68 eA-3
C112 0.453 0.109-0.001 !       3.94 eA-3
C113 0.182 0.213 0.658 !       3.12 eA-3
C114 0.854 0.307 0.321 !       2.82 eA-3
C115 0.993 0.303 0.343 !       2.59 eA-3
C116 0.511 0.163 0.994 !       2.54 eA-3
C117 0.970 0.434 0.498 !       2.07 eA-3
C118 0.965 0.411 0.623 !       2.07 eA-3
C119 0.985 0.437 0.524 !       1.89 eA-3
C120 1.000 0.106 0.495 !       1.81 eA-3
C121 0.025 0.355 0.572 !       1.49 eA-3
C122 0.943 0.031 0.475 !       1.42 eA-3
C123 1.000 0.492 0.523 !       1.36 eA-3
C124 0.997 0.430 0.631 !       1.28 eA-3
C125 1.000 0.435 0.501 !       1.25 eA-3
Q126 0.026 0.155 0.350 !       1.19 eA-3
Q127 1.002 0.354 0.302 !       1.13 eA-3
C128 0.962 0.331 0.595 !       1.12 eA-3
C129 0.907 0.273 0.611 !       1.11 eA-3
C130 1.003 0.356 0.415 !       1.09 eA-3
C131 0.518 0.497 0.516 !       1.06 eA-3
Q132 0.069 0.399 0.337 !       1.05 eA-3
C133 0.043 0.318 0.492 !       1.05 eA-3
Q134 0.937 0.284 0.494 !       1.04 eA-3
Q135 0.572 0.205 0.053 !       1.04 eA-3
C136 0.961 0.401 0.537 !       1.04 eA-3
Q137 0.587 0.022 0.667 !       1.03 eA-3
C138 0.498 0.027 0.038 !       1.02 eA-3
Q139 0.977 0.326 0.712 !       1.02 eA-3
C140 0.044 0.175 0.481 !       1.01 eA-3
C141 0.971 0.143 0.452 !       1.00 eA-3
Q142 0.500 0.048 0.458 !       0.99 eA-3
C143 0.501 0.030 0.001 !       0.97 eA-3
C144 0.030 0.286 0.568 !       0.97 eA-3
Q145 0.546 0.017 0.500 !       0.95 eA-3
Q146 0.835 0.046 0.321 !       0.94 eA-3
C147 0.053 0.198 0.594 !       0.93 eA-3
Q148 0.169 0.182 0.603 !       0.93 eA-3
Q149 0.404 0.024 0.895 !       0.93 eA-3
Q150 0.515 0.147 0.055 !       0.92 eA-3
Q151 0.988 0.191 0.298 !       0.92 eA-3
Q152 0.069 0.474 0.975 !       0.91 eA-3
C153 0.226 0.431 0.719 !       0.91 eA-3
C154 0.958 0.082 0.460 !       0.90 eA-3
C155 0.977 0.248 0.524 !       0.89 eA-3
C156 0.032 0.422 0.411 !       0.89 eA-3
C157 0.027 0.151 0.521 !       0.89 eA-3
Q158 0.970 0.282 0.288 !       0.88 eA-3
Q159 0.571 0.131 0.570 !       0.88 eA-3
Q160 0.948 0.252 0.533 !       0.88 eA-3
Q161 0.048 0.077 0.623 !       0.87 eA-3
Q162 0.234 0.110 0.679 !       0.86 eA-3
Q163 0.127 0.314 0.819 !       0.85 eA-3
C164 0.035 0.266 0.437 !       0.85 eA-3
Q165 0.823 0.359 0.373 !       0.85 eA-3
C166 0.088 0.296 0.610 !       0.84 eA-3
Q167 0.360 0.343 0.375 !       0.83 eA-3
Q168 0.296 0.155 0.125 !       0.83 eA-3
Q169 0.016 0.052 0.408 !       0.82 eA-3
Q170 0.515 0.079 0.596 !       0.82 eA-3
C171 0.015 0.032 0.555 !       0.81 eA-3
Q172 0.155 0.454 0.608 !       0.81 eA-3
Q173 0.224 0.172 0.704 !       0.79 eA-3
C174 1.000 0.316 0.445 !       0.78 eA-3
Q175 0.221 0.441 0.233 !       0.78 eA-3
C176 0.124 0.362 0.627 !       0.78 eA-3
C177 0.967 0.011 0.462 !       0.77 eA-3
Q178 0.548 0.108 0.632 !       0.77 eA-3
Q179 0.854 0.360 0.263 !       0.77 eA-3
Q180 0.572 0.153 0.610 !       0.76 eA-3
Q181 0.478 0.183 0.499 !       0.75 eA-3
Q182 0.674 0.150 0.030 !       0.75 eA-3
C183 0.999 0.199 0.499 !       0.75 eA-3
Q184 0.452 0.231 0.431 !       0.74 eA-3
C185 0.063 0.090 0.493 !       0.74 eA-3
Q186 0.042 0.037 0.148 !       0.74 eA-3
Q187 0.430 0.010 0.305 !       0.74 eA-3
Q188 0.411 0.359 0.859 !       0.74 eA-3
C189 0.510 0.043 0.563 !       0.73 eA-3
Q190 0.573 0.056 0.553 !       0.73 eA-3
Q191 0.786 0.454 0.314 !       0.73 eA-3
Q192 0.937 0.391 0.248 !       0.73 eA-3
Q193 0.080 0.186 0.668 !       0.73 eA-3
C194 0.047 0.294 0.656 !       0.72 eA-3
Q195 0.406 0.473 0.399 !       0.71 eA-3
Q196 0.463 0.244 0.334 !       0.70 eA-3
Q197 0.443 0.212 0.462 !       0.70 eA-3
Q198 0.106 0.476 0.735 !       0.70 eA-3
Q199 0.129 0.299 0.421 !       0.70 eA-3
;
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   4.9(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14895
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+5.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                9331
_reflns_number_total             14895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04139a2.cif
_cod_data_source_block           1_0m_sq
_cod_original_cell_volume        8042.2(12)
_cod_database_code               7130560
_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   0.997
_shelx_estimated_absorpt_t_min   0.992
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C48(H48A,H48B), C69(H69A,H69B), C93(H93A,H93B)
2.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C90(H90), C46(H46), C19(H19), C51(H51), C78(H78), C56(H56),
 C87(H87), C44(H44), C3(H3), C18(H18), C75(H75), C47(H47), C88(H88), C24(H24),
 C72(H72), C13(H13), C61(H61), C95(H95), C29(H29), C55(H55), C45(H45), C2(H2),
 C89(H89), C83(H83), C66(H66), C94(H94), C86(H86), C67(H67), C74(H74), C97(H97),
  C33(H33), C77(H77), C30(H30), C81(H81), C27(H27), C37(H37), C96(H96), C8(H8),
 C79(H79), C14(H14), C63(H63), C80(H80), C62(H62), C25(H25), C31(H31), C16(H16),
  C54(H54), C15(H15), C26(H26), C32(H32), C41(H41), C38(H38), C73(H73),
 C53(H53), C40(H40), C39(H39), C7(H7), C5(H5), C6(H6)
;
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
O3 O 0.42676(15) 0.2310(4) 0.14138(16) 0.0395(10) Uani 1 1 d . . . . .
O4 O 0.33509(15) 0.4310(3) 0.07739(16) 0.0367(10) Uani 1 1 d . . . . .
O1 O 0.20728(15) 0.3645(4) 0.39866(16) 0.0393(10) Uani 1 1 d . . . . .
O2 O 0.18973(16) 0.5823(4) 0.30608(15) 0.0399(10) Uani 1 1 d . . . . .
C65 C 0.3236(2) 0.1552(6) -0.0309(2) 0.0417(15) Uani 1 1 d . . . . .
C60 C 0.3316(2) 0.1298(6) 0.0229(2) 0.0362(14) Uani 1 1 d . . . . .
C59 C 0.3333(2) 0.2256(6) 0.0580(2) 0.0343(14) Uani 1 1 d . . . . .
C23 C 0.2200(2) 0.4262(6) 0.2335(2) 0.0407(15) Uani 1 1 d . . . . .
C57 C 0.2983(2) 0.1575(5) 0.1259(2) 0.0379(14) Uani 1 1 d . . . . .
C84 C 0.4366(2) 0.5560(6) 0.1287(2) 0.0346(14) Uani 1 1 d . . . . .
C11 C 0.1732(2) 0.6033(5) 0.3836(2) 0.0309(13) Uani 1 1 d . . . . .
C68 C 0.3286(2) 0.3405(5) 0.0399(2) 0.0338(13) Uani 1 1 d . . . . .
C9 C 0.2633(2) 0.6610(6) 0.4393(2) 0.0371(14) Uani 1 1 d . . . . .
C1 C 0.2417(2) 0.4503(6) 0.4262(2) 0.0388(15) Uani 1 1 d . . . . .
C50 C 0.3948(2) 0.1489(6) 0.2054(2) 0.0393(15) Uani 1 1 d . . . . .
H50 H 0.427796 0.148068 0.232639 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1414(2) 0.6361(5) 0.4099(2) 0.0357(14) Uani 1 1 d . . . . .
C71 C 0.5098(2) 0.4159(6) 0.1602(2) 0.0374(15) Uani 1 1 d . . . . .
C58 C 0.3405(2) 0.1954(5) 0.1151(2) 0.0318(13) Uani 1 1 d . . . . .
C85 C 0.4386(2) 0.5691(6) 0.0754(2) 0.0367(14) Uani 1 1 d . . . . .
C52 C 0.3060(2) 0.1132(5) 0.1774(2) 0.0374(14) Uani 1 1 d . . . . .
C90 C 0.4370(2) 0.6828(6) 0.0538(3) 0.0446(17) Uani 1 1 d . . . . .
H90 H 0.435734 0.751615 0.073814 0.054 Uiso 1 1 calc R . . . .
C70 C 0.5123(2) 0.2891(6) 0.1634(2) 0.0418(16) Uani 1 1 d . . . . .
C34 C 0.1920(2) 0.3433(6) 0.2556(2) 0.0363(14) Uani 1 1 d . . . . .
C35 C 0.2162(2) 0.2689(5) 0.2953(2) 0.0366(14) Uani 1 1 d . . . . .
C46 C 0.1404(2) -0.0114(6) 0.2887(3) 0.0472(17) Uani 1 1 d . . . . .
H46 H 0.123434 -0.070634 0.262906 0.057 Uiso 1 1 calc R . . . .
C22 C 0.2142(2) 0.5526(6) 0.2326(2) 0.0387(15) Uani 1 1 d . . . . .
C19 C 0.1073(2) 0.6538(6) 0.2996(2) 0.0432(16) Uani 1 1 d . . . . .
H19 H 0.095907 0.658991 0.261947 0.052 Uiso 1 1 calc R . . . .
C49 C 0.3883(2) 0.1900(5) 0.1551(2) 0.0349(14) Uani 1 1 d . . . . .
C28 C 0.1358(2) 0.3476(6) 0.2276(2) 0.0397(15) Uani 1 1 d . . . . .
C17 C 0.0913(2) 0.6773(6) 0.3789(2) 0.0388(15) Uani 1 1 d . . . . .
C10 C 0.2267(2) 0.5697(6) 0.4158(2) 0.0381(14) Uani 1 1 d . . . . .
C51 C 0.3550(2) 0.1097(6) 0.2167(2) 0.0411(15) Uani 1 1 d . . . . .
H51 H 0.360501 0.079997 0.251206 0.049 Uiso 1 1 calc R . . . .
C78 C 0.4181(2) 0.4462(6) 0.2242(3) 0.0383(15) Uani 1 1 d . . . . .
H78 H 0.388435 0.435695 0.192906 0.046 Uiso 1 1 calc R . . . .
C21 C 0.1759(3) 0.6102(6) 0.2507(2) 0.0460(17) Uani 1 1 d . . . . .
H21A H 0.175760 0.698118 0.245655 0.055 Uiso 1 1 calc R . . . .
H21B H 0.141695 0.579126 0.229503 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1562(2) 0.6135(5) 0.3290(2) 0.0376(14) Uani 1 1 d . . . . .
C4 C 0.3133(2) 0.6309(6) 0.4736(3) 0.0444(16) Uani 1 1 d . . . . .
C56 C 0.2480(2) 0.1645(6) 0.0876(3) 0.0445(16) Uani 1 1 d . . . . .
H56 H 0.241890 0.195494 0.053157 0.053 Uiso 1 1 calc R . . . .
C87 C 0.4382(2) 0.4840(7) -0.0067(3) 0.0468(17) Uani 1 1 d . . . . .
H87 H 0.439084 0.416135 -0.027350 0.056 Uiso 1 1 calc R . . . .
C44 C 0.1669(3) 0.0645(6) 0.3771(3) 0.0451(16) Uani 1 1 d . . . . .
H44 H 0.167391 0.057310 0.412094 0.054 Uiso 1 1 calc R . . . .
C43 C 0.1910(2) 0.1614(5) 0.3650(2) 0.0340(14) Uani 1 1 d . . . . .
C82 C 0.4677(2) 0.4844(6) 0.1674(2) 0.0367(14) Uani 1 1 d . . . . .
C3 C 0.3254(3) 0.5092(6) 0.4858(3) 0.0467(17) Uani 1 1 d . . . . .
H3 H 0.357939 0.487561 0.510641 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0764(3) 0.6852(6) 0.3233(3) 0.0491(18) Uani 1 1 d . . . . .
H18 H 0.043520 0.713673 0.302285 0.059 Uiso 1 1 calc R . . . .
C75 C 0.5511(2) 0.2305(7) 0.1537(3) 0.0454(17) Uani 1 1 d . . . . .
H75 H 0.552940 0.145491 0.155318 0.054 Uiso 1 1 calc R . . . .
C47 C 0.1628(2) 0.0830(6) 0.2749(2) 0.0413(15) Uani 1 1 d . . . . .
H47 H 0.160884 0.089489 0.239443 0.050 Uiso 1 1 calc R . . . .
C88 C 0.4368(2) 0.5981(7) -0.0272(3) 0.0488(17) Uani 1 1 d . . . . .
H88 H 0.435422 0.607562 -0.062400 0.059 Uiso 1 1 calc R . . . .
C24 C 0.2540(2) 0.3771(7) 0.2132(3) 0.0450(16) Uani 1 1 d . . . . .
H24 H 0.258157 0.292626 0.213355 0.054 Uiso 1 1 calc R . . . .
C48 C 0.2225(2) 0.2406(5) 0.4092(3) 0.0408(15) Uani 1 1 d . . . . .
H48A H 0.219439 0.214996 0.442642 0.049 Uiso 1 1 calc R . . . .
H48B H 0.258408 0.232622 0.414054 0.049 Uiso 1 1 calc R . . . .
C72 C 0.5470(2) 0.4775(6) 0.1501(2) 0.0411(16) Uani 1 1 d . . . . .
H72 H 0.546072 0.562572 0.148959 0.049 Uiso 1 1 calc R . . . .
C13 C 0.1563(2) 0.6312(6) 0.4655(2) 0.0411(15) Uani 1 1 d . . . . .
H13 H 0.189363 0.603627 0.486434 0.049 Uiso 1 1 calc R . . . .
C61 C 0.3362(2) 0.0070(6) 0.0394(3) 0.0445(16) Uani 1 1 d . . . . .
H61 H 0.341360 -0.012555 0.075117 0.053 Uiso 1 1 calc R . . . .
C76 C 0.4642(2) 0.4727(6) 0.2200(2) 0.0398(15) Uani 1 1 d . . . . .
C95 C 0.3342(3) 0.8129(6) 0.1482(3) 0.0522(19) Uani 1 1 d . . . . .
H95 H 0.312400 0.873833 0.151442 0.063 Uiso 1 1 calc R . . . .
C92 C 0.3477(2) 0.6394(5) 0.1027(2) 0.0350(14) Uani 1 1 d . . . . .
C29 C 0.1039(2) 0.3527(6) 0.2560(3) 0.0444(16) Uani 1 1 d . . . . .
H29 H 0.117732 0.349378 0.293783 0.053 Uiso 1 1 calc R . . . .
C69 C 0.4774(2) 0.2168(7) 0.1804(3) 0.0449(16) Uani 1 1 d . . . . .
H69A H 0.487229 0.131310 0.183398 0.054 Uiso 1 1 calc R . . . .
H69B H 0.479135 0.244529 0.215617 0.054 Uiso 1 1 calc R . . . .
C55 C 0.2083(3) 0.1271(7) 0.0997(3) 0.0519(19) Uani 1 1 d . . . . .
H55 H 0.174858 0.134757 0.073871 0.062 Uiso 1 1 calc R . . . .
C45 C 0.1423(2) -0.0215(6) 0.3398(3) 0.0441(16) Uani 1 1 d . . . . .
H45 H 0.126684 -0.087593 0.349332 0.053 Uiso 1 1 calc R . . . .
C93 C 0.3261(2) 0.5526(6) 0.0572(3) 0.0397(15) Uani 1 1 d . . . . .
H93A H 0.289301 0.566423 0.038719 0.048 Uiso 1 1 calc R . . . .
H93B H 0.342133 0.565101 0.031305 0.048 Uiso 1 1 calc R . . . .
C36 C 0.2721(2) 0.2704(6) 0.3254(2) 0.0420(16) Uani 1 1 d . . . . .
C42 C 0.1888(2) 0.1715(5) 0.3126(2) 0.0367(14) Uani 1 1 d . . . . .
C2 C 0.2905(3) 0.4222(6) 0.4620(3) 0.0464(17) Uani 1 1 d . . . . .
H2 H 0.299665 0.340530 0.469892 0.056 Uiso 1 1 calc R . . . .
C89 C 0.4373(2) 0.6964(6) 0.0022(3) 0.0449(17) Uani 1 1 d . . . . .
H89 H 0.437810 0.774216 -0.011711 0.054 Uiso 1 1 calc R . . . .
C83 C 0.3216(3) 0.0582(7) -0.0660(3) 0.0521(18) Uani 1 1 d . . . . .
H83 H 0.317452 0.074071 -0.101753 0.063 Uiso 1 1 calc R . . . .
C66 C 0.3164(3) 0.2744(6) -0.0482(3) 0.0428(16) Uani 1 1 d . . . . .
H66 H 0.310081 0.292300 -0.084354 0.051 Uiso 1 1 calc R . . . .
C94 C 0.3155(3) 0.7282(6) 0.1075(3) 0.0456(16) Uani 1 1 d . . . . .
H94 H 0.281253 0.731149 0.083349 0.055 Uiso 1 1 calc R . . . .
C86 C 0.4385(2) 0.4685(6) 0.0439(2) 0.0395(15) Uani 1 1 d . . . . .
H86 H 0.438584 0.389931 0.057389 0.047 Uiso 1 1 calc R . . . .
C67 C 0.3182(2) 0.3660(6) -0.0137(2) 0.0405(15) Uani 1 1 d . . . . .
H67 H 0.312414 0.446340 -0.026207 0.049 Uiso 1 1 calc R . . . .
C74 C 0.5867(2) 0.2946(8) 0.1419(3) 0.0507(18) Uani 1 1 d . . . . .
H74 H 0.612144 0.253740 0.134122 0.061 Uiso 1 1 calc R . . . .
C97 C 0.3850(3) 0.8090(7) 0.1847(3) 0.057(2) Uani 1 1 d . . . . .
H97 H 0.397400 0.864354 0.213398 0.068 Uiso 1 1 calc R . . . .
C33 C 0.1140(3) 0.3474(7) 0.1712(3) 0.0514(18) Uani 1 1 d . . . . .
H33 H 0.135042 0.340547 0.151660 0.062 Uiso 1 1 calc R . . . .
C77 C 0.4157(3) 0.4354(6) 0.2742(3) 0.0460(17) Uani 1 1 d . . . . .
H77 H 0.384600 0.415637 0.277000 0.055 Uiso 1 1 calc R . . . .
C91 C 0.3992(2) 0.6372(5) 0.1374(2) 0.0345(14) Uani 1 1 d . . . . .
C30 C 0.0522(3) 0.3625(7) 0.2283(3) 0.0543(18) Uani 1 1 d . . . . .
H30 H 0.030639 0.368550 0.247329 0.065 Uiso 1 1 calc R . . . .
C81 C 0.5063(2) 0.4884(6) 0.2659(3) 0.0472(17) Uani 1 1 d . . . . .
H81 H 0.537855 0.505358 0.263625 0.057 Uiso 1 1 calc R . . . .
C27 C 0.2440(3) 0.6197(7) 0.2146(3) 0.0545(19) Uani 1 1 d . . . . .
H27 H 0.241195 0.704476 0.215068 0.065 Uiso 1 1 calc R . . . .
C37 C 0.2995(2) 0.3730(6) 0.3436(3) 0.0462(16) Uani 1 1 d . . . . .
H37 H 0.282086 0.447373 0.338043 0.055 Uiso 1 1 calc R . . . .
C96 C 0.4162(3) 0.7226(6) 0.1775(3) 0.0488(17) Uani 1 1 d . . . . .
H96 H 0.450808 0.721530 0.200944 0.059 Uiso 1 1 calc R . . . .
C8 C 0.2506(3) 0.7841(6) 0.4288(3) 0.0527(18) Uani 1 1 d . . . . .
H8 H 0.217386 0.807365 0.406178 0.063 Uiso 1 1 calc R . . . .
C79 C 0.4584(3) 0.4532(7) 0.3195(3) 0.0511(18) Uani 1 1 d . . . . .
H79 H 0.456440 0.447061 0.353496 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1255(3) 0.6642(6) 0.4907(3) 0.0491(17) Uani 1 1 d . . . . .
H14 H 0.137206 0.660144 0.528376 0.059 Uiso 1 1 calc R . . . .
C63 C 0.3332(3) -0.0825(6) 0.0036(3) 0.0550(19) Uani 1 1 d . . . . .
H63 H 0.336259 -0.163665 0.014894 0.066 Uiso 1 1 calc R . . . .
C80 C 0.5036(3) 0.4797(8) 0.3160(3) 0.058(2) Uani 1 1 d . . . . .
H80 H 0.532983 0.492200 0.347375 0.070 Uiso 1 1 calc R . . . .
C62 C 0.3257(3) -0.0564(7) -0.0483(3) 0.063(2) Uani 1 1 d . . . . .
H62 H 0.323395 -0.120150 -0.072218 0.075 Uiso 1 1 calc R . . . .
C25 C 0.2813(3) 0.4494(7) 0.1931(3) 0.0528(19) Uani 1 1 d . . . . .
H25 H 0.302449 0.414668 0.177349 0.063 Uiso 1 1 calc R . . . .
C31 C 0.0312(3) 0.3635(7) 0.1728(3) 0.060(2) Uani 1 1 d . . . . .
H31 H -0.004387 0.368538 0.154218 0.072 Uiso 1 1 calc R . . . .
C16 C 0.0592(3) 0.7115(7) 0.4066(3) 0.0522(18) Uani 1 1 d . . . . .
H16 H 0.025913 0.739189 0.386802 0.063 Uiso 1 1 calc R . . . .
C54 C 0.2159(3) 0.0785(7) 0.1488(3) 0.0531(19) Uani 1 1 d . . . . .
H54 H 0.187781 0.051464 0.156045 0.064 Uiso 1 1 calc R . . . .
C15 C 0.0760(3) 0.7045(7) 0.4601(3) 0.0563(19) Uani 1 1 d . . . . .
H15 H 0.054254 0.726983 0.477520 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2780(3) 0.5712(8) 0.1960(3) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.298966 0.621683 0.185118 0.070 Uiso 1 1 calc R . . . .
C32 C 0.0627(3) 0.3571(8) 0.1447(3) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.048517 0.359430 0.106864 0.072 Uiso 1 1 calc R . . . .
C41 C 0.2995(3) 0.1624(7) 0.3349(3) 0.0505(18) Uani 1 1 d . . . . .
H41 H 0.281674 0.089172 0.323422 0.061 Uiso 1 1 calc R . . . .
C38 C 0.3514(3) 0.3728(8) 0.3699(3) 0.0560(19) Uani 1 1 d . . . . .
H38 H 0.369503 0.445092 0.382679 0.067 Uiso 1 1 calc R . . . .
C73 C 0.5852(2) 0.4184(8) 0.1415(3) 0.0539(19) Uani 1 1 d . . . . .
H73 H 0.610620 0.462785 0.135301 0.065 Uiso 1 1 calc R . . . .
C53 C 0.2626(3) 0.0691(7) 0.1862(3) 0.0524(18) Uani 1 1 d . . . . .
H53 H 0.267253 0.032684 0.219283 0.063 Uiso 1 1 calc R . . . .
C40 C 0.3499(3) 0.1595(8) 0.3597(3) 0.061(2) Uani 1 1 d . . . . .
H40 H 0.367209 0.084941 0.365371 0.073 Uiso 1 1 calc R . . . .
C39 C 0.3767(3) 0.2628(9) 0.3770(3) 0.064(2) Uani 1 1 d . . . . .
H39 H 0.412479 0.260076 0.393821 0.077 Uiso 1 1 calc R . . . .
C7 C 0.2874(3) 0.8687(7) 0.4520(3) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.278595 0.950933 0.445492 0.078 Uiso 1 1 calc R . . . .
C5 C 0.3485(3) 0.7221(7) 0.4965(3) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.381526 0.702224 0.520936 0.071 Uiso 1 1 calc R . . . .
C6 C 0.3358(3) 0.8400(7) 0.4839(3) 0.065(2) Uani 1 1 d . . . . .
H6 H 0.360609 0.901059 0.497410 0.078 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C49 O3 C69 116.8(5) . . ?
C68 O4 C93 116.5(4) . . ?
C1 O1 C48 117.4(4) . . ?
C20 O2 C21 117.6(5) . . ?
C60 C65 C83 119.2(6) . . ?
C66 C65 C60 118.7(6) . . ?
C66 C65 C83 122.1(6) . . ?
C65 C60 C59 119.5(6) . . ?
C65 C60 C61 118.2(6) . . ?
C59 C60 C61 122.2(6) . . ?
C60 C59 C58 118.3(5) . . ?
C68 C59 C60 119.5(5) . . ?
C68 C59 C58 122.2(5) . . ?
C22 C23 C34 123.0(6) . . ?
C24 C23 C34 118.6(6) . . ?
C24 C23 C22 118.4(6) . . ?
C58 C57 C52 119.3(5) . . ?
C58 C57 C56 122.5(6) . . ?
C56 C57 C52 118.2(6) . . ?
C85 C84 C91 113.5(5) . . ?
C82 C84 C85 124.1(6) . . ?
C82 C84 C91 122.3(5) . . ?
C12 C11 C10 119.1(5) . . ?
C20 C11 C12 119.9(5) . . ?
C20 C11 C10 120.7(5) . . ?
O4 C68 C67 121.9(5) . . ?
C59 C68 O4 116.7(5) . . ?
C59 C68 C67 121.3(6) . . ?
C4 C9 C10 120.6(6) . . ?
C4 C9 C8 118.5(6) . . ?
C8 C9 C10 120.9(6) . . ?
O1 C1 C10 117.2(5) . . ?
O1 C1 C2 122.7(6) . . ?
C10 C1 C2 120.1(6) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C51 C50 C49 121.5(6) . . ?
C11 C12 C17 118.8(5) . . ?
C13 C12 C11 123.4(5) . . ?
C13 C12 C17 117.8(6) . . ?
C70 C71 C82 121.5(5) . . ?
C72 C71 C70 118.9(6) . . ?
C72 C71 C82 119.5(6) . . ?
C57 C58 C59 119.3(5) . . ?
C49 C58 C59 121.0(5) . . ?
C49 C58 C57 119.3(5) . . ?
C90 C85 C84 119.8(6) . . ?
C90 C85 C86 118.4(6) . . ?
C86 C85 C84 121.7(6) . . ?
C57 C52 C53 117.8(6) . . ?
C51 C52 C57 119.5(6) . . ?
C51 C52 C53 122.6(6) . . ?
C85 C90 H90 119.8 . . ?
C85 C90 C89 120.4(6) . . ?
C89 C90 H90 119.8 . . ?
C71 C70 C69 122.3(6) . . ?
C75 C70 C71 118.7(6) . . ?
C75 C70 C69 118.9(6) . . ?
C23 C34 C28 114.5(5) . . ?
C35 C34 C23 121.4(6) . . ?
C35 C34 C28 124.0(6) . . ?
C34 C35 C36 123.6(6) . . ?
C34 C35 C42 121.9(6) . . ?
C36 C35 C42 114.4(5) . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.2(6) . . ?
C45 C46 H46 119.9 . . ?
C23 C22 C21 120.9(6) . . ?
C27 C22 C23 117.8(6) . . ?
C27 C22 C21 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(6) . . ?
O3 C49 C50 124.2(5) . . ?
O3 C49 C58 115.3(5) . . ?
C58 C49 C50 120.5(6) . . ?
C29 C28 C34 121.4(6) . . ?
C29 C28 C33 119.2(6) . . ?
C33 C28 C34 119.4(6) . . ?
C12 C17 C16 118.1(6) . . ?
C18 C17 C12 118.2(6) . . ?
C18 C17 C16 123.6(6) . . ?
C9 C10 C11 119.8(5) . . ?
C1 C10 C11 121.6(5) . . ?
C1 C10 C9 118.5(5) . . ?
C50 C51 C52 119.9(6) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C76 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C76 119.9(6) . . ?
O2 C21 C22 108.0(5) . . ?
O2 C21 H21A 110.1 . . ?
O2 C21 H21B 110.1 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O2 C20 C19 122.9(6) . . ?
C11 C20 O2 116.7(5) . . ?
C11 C20 C19 120.4(6) . . ?
C3 C4 C9 118.5(6) . . ?
C5 C4 C9 119.6(6) . . ?
C5 C4 C3 121.8(6) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 C57 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.3(7) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C45 C44 C43 121.7(6) . . ?
C44 C43 C48 118.2(6) . . ?
C44 C43 C42 118.1(6) . . ?
C42 C43 C48 123.3(6) . . ?
C84 C82 C71 121.4(5) . . ?
C84 C82 C76 122.5(6) . . ?
C76 C82 C71 116.0(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C70 C75 H75 119.5 . . ?
C74 C75 C70 121.0(7) . . ?
C74 C75 H75 119.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C42 121.1(6) . . ?
C42 C47 H47 119.5 . . ?
C87 C88 H88 119.5 . . ?
C89 C88 C87 120.9(6) . . ?
C89 C88 H88 119.5 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.5 . . ?
O1 C48 C43 111.4(5) . . ?
O1 C48 H48A 109.4 . . ?
O1 C48 H48B 109.4 . . ?
C43 C48 H48A 109.4 . . ?
C43 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.4(7) . . ?
C73 C72 H72 119.3 . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.1(6) . . ?
C14 C13 H13 118.5 . . ?
C60 C61 H61 120.0 . . ?
C63 C61 C60 119.9(6) . . ?
C63 C61 H61 120.0 . . ?
C78 C76 C82 120.9(5) . . ?
C81 C76 C78 118.7(6) . . ?
C81 C76 C82 120.4(6) . . ?
C94 C95 H95 119.6 . . ?
C94 C95 C97 120.8(7) . . ?
C97 C95 H95 119.6 . . ?
C94 C92 C93 117.3(6) . . ?
C94 C92 C91 120.4(6) . . ?
C91 C92 C93 122.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29 120.4 . . ?
O3 C69 C70 108.6(5) . . ?
O3 C69 H69A 110.0 . . ?
O3 C69 H69B 110.0 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
C56 C55 H55 119.4 . . ?
C56 C55 C54 121.3(7) . . ?
C54 C55 H55 119.4 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.0 . . ?
O4 C93 C92 109.5(5) . . ?
O4 C93 H93A 109.8 . . ?
O4 C93 H93B 109.8 . . ?
C92 C93 H93A 109.8 . . ?
C92 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
C37 C36 C35 123.6(6) . . ?
C37 C36 C41 116.6(6) . . ?
C41 C36 C35 119.8(6) . . ?
C43 C42 C35 122.9(5) . . ?
C43 C42 C47 119.0(6) . . ?
C47 C42 C35 117.9(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C90 C89 H89 120.1 . . ?
C88 C89 C90 119.8(6) . . ?
C88 C89 H89 120.1 . . ?
C65 C83 H83 120.0 . . ?
C62 C83 C65 120.0(7) . . ?
C62 C83 H83 120.0 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(6) . . ?
C67 C66 H66 119.5 . . ?
C95 C94 H94 120.3 . . ?
C92 C94 C95 119.5(7) . . ?
C92 C94 H94 120.3 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(6) . . ?
C87 C86 H86 119.9 . . ?
C68 C67 H67 120.1 . . ?
C66 C67 C68 119.8(6) . . ?
C66 C67 H67 120.1 . . ?
C75 C74 H74 120.2 . . ?
C73 C74 C75 119.6(7) . . ?
C73 C74 H74 120.2 . . ?
C95 C97 H97 121.0 . . ?
C96 C97 C95 118.1(7) . . ?
C96 C97 H97 121.0 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C78 C77 H77 119.9 . . ?
C79 C77 C78 120.1(7) . . ?
C79 C77 H77 119.9 . . ?
C92 C91 C84 122.2(5) . . ?
C96 C91 C84 119.1(6) . . ?
C96 C91 C92 118.3(6) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C76 C81 H81 119.4 . . ?
C76 C81 C80 121.2(7) . . ?
C80 C81 H81 119.4 . . ?
C22 C27 H27 118.3 . . ?
C22 C27 C26 123.4(7) . . ?
C26 C27 H27 118.3 . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.7(7) . . ?
C38 C37 H37 118.7 . . ?
C97 C96 C91 122.8(7) . . ?
C97 C96 H96 118.6 . . ?
C91 C96 H96 118.6 . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 H8 120.7 . . ?
C77 C79 H79 119.8 . . ?
C80 C79 C77 120.5(7) . . ?
C80 C79 H79 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(7) . . ?
C15 C14 H14 120.3 . . ?
C61 C63 H63 119.4 . . ?
C61 C63 C62 121.1(7) . . ?
C62 C63 H63 119.4 . . ?
C81 C80 H80 120.2 . . ?
C79 C80 C81 119.5(7) . . ?
C79 C80 H80 120.2 . . ?
C83 C62 C63 121.5(7) . . ?
C83 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.4(7) . . ?
C53 C54 H54 119.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.2(7) . . ?
C25 C26 H26 120.4 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C36 C41 H41 119.0 . . ?
C40 C41 C36 122.1(7) . . ?
C40 C41 H41 119.0 . . ?
C37 C38 H38 121.0 . . ?
C37 C38 C39 118.0(7) . . ?
C39 C38 H38 121.0 . . ?
C72 C73 C74 120.3(7) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(7) . . ?
C54 C53 H53 119.3 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.5(8) . . ?
C39 C40 H40 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 H39 119.9 . . ?
C8 C7 H7 118.5 . . ?
C6 C7 C8 123.0(7) . . ?
C6 C7 H7 118.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
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
O3 C49 1.373(7) . ?
O3 C69 1.439(7) . ?
O4 C68 1.397(7) . ?
O4 C93 1.449(7) . ?
O1 C1 1.372(7) . ?
O1 C48 1.445(7) . ?
O2 C21 1.439(7) . ?
O2 C20 1.379(7) . ?
C65 C60 1.422(8) . ?
C65 C83 1.431(10) . ?
C65 C66 1.401(9) . ?
C60 C59 1.421(8) . ?
C60 C61 1.433(9) . ?
C59 C68 1.361(8) . ?
C59 C58 1.525(8) . ?
C23 C34 1.495(9) . ?
C23 C22 1.419(9) . ?
C23 C24 1.404(9) . ?
C57 C58 1.417(8) . ?
C57 C52 1.420(8) . ?
C57 C56 1.419(9) . ?
C84 C85 1.480(8) . ?
C84 C82 1.350(8) . ?
C84 C91 1.491(8) . ?
C11 C12 1.409(8) . ?
C11 C10 1.494(8) . ?
C11 C20 1.378(8) . ?
C68 C67 1.402(8) . ?
C9 C10 1.425(8) . ?
C9 C4 1.417(9) . ?
C9 C8 1.422(9) . ?
C1 C10 1.395(9) . ?
C1 C2 1.399(9) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(8) . ?
C50 C51 1.365(8) . ?
C12 C17 1.433(8) . ?
C12 C13 1.406(8) . ?
C71 C70 1.418(9) . ?
C71 C82 1.505(9) . ?
C71 C72 1.384(8) . ?
C58 C49 1.385(8) . ?
C85 C90 1.392(9) . ?
C85 C86 1.414(9) . ?
C52 C51 1.401(9) . ?
C52 C53 1.442(9) . ?
C90 H90 0.9500 . ?
C90 C89 1.417(9) . ?
C70 C75 1.400(9) . ?
C70 C69 1.492(9) . ?
C34 C35 1.327(9) . ?
C34 C28 1.496(9) . ?
C35 C36 1.491(9) . ?
C35 C42 1.519(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.358(9) . ?
C46 C45 1.378(9) . ?
C22 C21 1.508(9) . ?
C22 C27 1.364(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(8) . ?
C19 C18 1.330(9) . ?
C28 C29 1.408(9) . ?
C28 C33 1.417(9) . ?
C17 C18 1.408(9) . ?
C17 C16 1.447(10) . ?
C51 H51 0.9500 . ?
C78 H78 0.9500 . ?
C78 C76 1.402(8) . ?
C78 C77 1.396(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C4 C3 1.409(9) . ?
C4 C5 1.399(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.368(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(10) . ?
C87 C86 1.385(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(9) . ?
C44 C45 1.377(9) . ?
C43 C48 1.486(8) . ?
C43 C42 1.409(8) . ?
C82 C76 1.481(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.364(9) . ?
C18 H18 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.384(10) . ?
C47 H47 0.9500 . ?
C47 C42 1.411(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.356(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C73 1.373(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(9) . ?
C61 H61 0.9500 . ?
C61 C63 1.375(9) . ?
C76 C81 1.374(9) . ?
C95 H95 0.9500 . ?
C95 C94 1.396(10) . ?
C95 C97 1.414(11) . ?
C92 C93 1.504(9) . ?
C92 C94 1.395(9) . ?
C92 C91 1.415(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C54 1.379(10) . ?
C45 H45 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C36 C37 1.370(9) . ?
C36 C41 1.408(10) . ?
C2 H2 0.9500 . ?
C89 H89 0.9500 . ?
C83 H83 0.9500 . ?
C83 C62 1.356(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(9) . ?
C94 H94 0.9500 . ?
C86 H86 0.9500 . ?
C67 H67 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.383(10) . ?
C97 H97 0.9500 . ?
C97 C96 1.380(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.370(10) . ?
C77 H77 0.9500 . ?
C77 C79 1.377(10) . ?
C91 C96 1.388(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.398(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(10) . ?
C96 H96 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.374(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.370(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.377(10) . ?
C80 H80 0.9500 . ?
C62 H62 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.367(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.350(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.338(10) . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.341(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(11) . ?
C73 H73 0.9500 . ?
C53 H53 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.363(12) . ?
C39 H39 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.364(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(11) . ?
C6 H6 0.9500 . ?
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 0.000 0.577 0.000 173 39 ' '
2 0.500 0.077 0.000 173 39 ' '
3 0.500 0.799 0.500 844 266 ' '
4 1.000 0.299 0.500 844 266 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.539
-2 0 1 1.436
0 0 1 0.810
1 1 1 2.250
-2 0 2 1.753
0 0 2 1.621
2 2 2 4.503
-6 0 3 4.313
-2 0 3 2.323
-6 0 5 4.833
-2 2 5 5.231
0 0 6 4.868
-6 0 7 5.779
-4 0 8 6.020
