#------------------------------------------------------------------------------
#$Date: 2022-05-06 01:10:15 +0300 (Fri, 06 May 2022) $
#$Revision: 275082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566922.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_1566922
loop_
_publ_author_name
'Fang, Shuai'
'Wang, Mengbin'
'Wu, Yating'
'Guo, Qing-Hui'
'Li, Errui'
'Li, Hao'
'Huang, Feihe'
_publ_section_title
;
 Cagearenes: synthesis, characterization, and application for programmed
 vapor release
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01782B
_journal_year                    2022
_chemical_formula_moiety         '3(C H Cl3), C105 H96 O12'
_chemical_formula_sum            'C108 H99 Cl9 O12'
_chemical_formula_weight         1907.92
_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             2021-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                69.100(2)
_cell_angle_beta                 74.702(2)
_cell_angle_gamma                88.173(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9569(4)
_cell_length_b                   17.9039(5)
_cell_length_c                   22.5745(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.837
_cell_measurement_theta_min      2.826
_cell_volume                     5434.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      172.99
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64089
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.987
_diffrn_reflns_theta_min         3.316
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1464 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.6775. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         20496
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14000
_reflns_number_total             20496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01782b2.cif
_cod_data_source_block           210407fs_0m
_cod_database_code               1566922
_shelx_shelxl_version_number     2016/6
_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   0.920
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C2 = Cl5-C2 = Cl6-C2 = Cl9-C3 = Cl7-C3 = Cl8-C3 = Cl2-C1 = Cl1-C1 = Cl3-C1
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim Cl3 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C3 \\sim Cl8 \\sim Cl9 \\sim Cl7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C2 \\sim Cl6 \\sim Cl5 \\sim Cl4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C25(H25A,H25B), C34(H34A,H34B), C43(H43A,H43B), C57(H57A,
 H57B), C66(H66A,H66B), C75(H75A,H75B), C93(H93A,H93B), C102(H10D,H10E)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C22(H22),
 C23(H23), C29(H29), C33(H33), C38(H38), C42(H42), C45(H45), C46(H46), C48(H48),
  C49(H49), C51(H51), C54(H54), C55(H55), C61(H61), C65(H65), C70(H70),
 C74(H74), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85),
  C86(H86), C87(H87), C90(H90), C91(H91), C97(H97), C101(H101), C103(H103),
 C104(H104), C105(H105), C106(H106), C107(H107)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C37(H37A,H37B,
 H37C), C41(H41A,H41B,H41C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C69(H69A,
 H69B,H69C), C73(H73A,H73B,H73C), C96(H96A,H96B,H96C), C100(H10A,H10B,H10C),
 C108(H10F,H10G,H10H)
;
_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
Cl1 Cl 0.4966(6) 0.9692(4) 0.7819(4) 0.423(5) Uani 1 1 d D U . . .
Cl2 Cl 0.6688(10) 0.9614(7) 0.8296(5) 0.507(6) Uani 1 1 d D U . . .
Cl3 Cl 0.5238(13) 1.0109(7) 0.9048(7) 0.644(9) Uani 1 1 d D U . . .
C1 C 0.5393(16) 0.9489(19) 0.8537(12) 0.485(9) Uani 1 1 d D U . . .
H1 H 0.519847 0.892000 0.883472 0.582 Uiso 1 1 calc R . . . .
Cl4 Cl 1.2024(7) 0.1829(5) 0.8401(4) 0.377(4) Uani 1 1 d D U . . .
Cl5 Cl 1.1011(7) 0.2722(6) 0.9084(4) 0.428(5) Uani 1 1 d D U . . .
Cl6 Cl 1.0186(7) 0.1664(6) 0.8669(5) 0.453(5) Uani 1 1 d D U . . .
C2 C 1.1012(14) 0.2464(12) 0.8434(10) 0.366(7) Uani 1 1 d D U . . .
H2 H 1.101940 0.291848 0.801575 0.440 Uiso 1 1 calc R . . . .
Cl7 Cl 0.5921(5) 0.7344(5) 0.7070(4) 0.385(4) Uani 1 1 d D U . . .
Cl8 Cl 0.6908(8) 0.7094(6) 0.5982(7) 0.517(6) Uani 1 1 d D U . . .
Cl9 Cl 0.7036(6) 0.5915(5) 0.7267(6) 0.459(5) Uani 1 1 d D U . . .
C3 C 0.6245(16) 0.6514(12) 0.6828(10) 0.440(8) Uani 1 1 d D U . . .
H3 H 0.569886 0.618729 0.684910 0.528 Uiso 1 1 calc R . . . .
O1 O 0.9446(2) 0.49013(18) 0.23085(14) 0.0490(7) Uani 1 1 d . . . . .
O2 O 0.8317(2) 0.71867(18) 0.34110(17) 0.0543(8) Uani 1 1 d . . . . .
O3 O 0.6486(4) 0.1437(3) 0.9482(3) 0.1195(19) Uani 1 1 d . . . . .
O4 O 0.4548(3) 0.2935(3) 1.1128(2) 0.0768(11) Uani 1 1 d . . . . .
O5 O 0.8266(3) 0.2615(2) 1.09071(18) 0.0699(10) Uani 1 1 d . . . . .
O6 O 0.6503(3) 0.5422(2) 1.05771(17) 0.0668(9) Uani 1 1 d . . . . .
O7 O 0.6285(3) 1.1165(2) 0.48737(18) 0.0702(10) Uani 1 1 d . . . . .
O8 O 0.4369(2) 1.18790(19) 0.70298(16) 0.0571(8) Uani 1 1 d . . . . .
O9 O 0.2771(3) 1.1130(2) 0.53663(17) 0.0723(10) Uani 1 1 d . . . . .
O10 O 0.1762(3) 0.9185(2) 0.79930(16) 0.0671(9) Uani 1 1 d . . . . .
O11 O 1.1434(2) 0.49075(18) 0.47663(16) 0.0570(8) Uani 1 1 d . . . . .
O12 O 1.1910(3) 0.7024(3) 0.22251(18) 0.0893(13) Uani 1 1 d . . . . .
C4 C 0.9129(3) 0.5439(2) 0.26161(19) 0.0417(9) Uani 1 1 d . . . . .
C5 C 0.9798(3) 0.5824(3) 0.2748(2) 0.0461(10) Uani 1 1 d . . . . .
C6 C 0.9528(3) 0.6404(3) 0.3016(2) 0.0475(10) Uani 1 1 d . . . . .
H6 H 0.998098 0.668249 0.310015 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8610(3) 0.6589(2) 0.3164(2) 0.0425(9) Uani 1 1 d . . . . .
C8 C 0.9011(4) 0.7696(3) 0.3432(3) 0.0698(15) Uani 1 1 d . . . . .
H8A H 0.945119 0.792348 0.299491 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.934232 0.738463 0.375134 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.871692 0.812994 0.356389 0.105 Uiso 1 1 calc GR . . . .
C9 C 0.7930(3) 0.6165(2) 0.30811(18) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.8210(3) 0.5591(2) 0.27951(18) 0.0387(9) Uani 1 1 d . . . . .
H10 H 0.775577 0.529963 0.272284 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6919(3) 0.6336(3) 0.32629(19) 0.0419(9) Uani 1 1 d . . . . .
H11A H 0.657085 0.604044 0.308855 0.050 Uiso 1 1 calc R . . . .
H11B H 0.686748 0.691479 0.303494 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6444(3) 0.6124(2) 0.39911(18) 0.0358(8) Uani 1 1 d . . . . .
C13 C 0.6876(3) 0.5798(2) 0.44886(19) 0.0413(9) Uani 1 1 d . . . . .
H13 H 0.750108 0.565946 0.438186 0.050 Uiso 1 1 calc R . . . .
C14 C 0.6416(3) 0.5668(2) 0.5140(2) 0.0417(9) Uani 1 1 d . . . . .
H14 H 0.673390 0.545537 0.547128 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5494(3) 0.5848(2) 0.53130(18) 0.0370(8) Uani 1 1 d . . . . .
C16 C 0.5047(3) 0.6152(2) 0.48154(19) 0.0393(9) Uani 1 1 d . . . . .
H16 H 0.441492 0.627180 0.492124 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5521(3) 0.6280(2) 0.41674(19) 0.0381(8) Uani 1 1 d . . . . .
H17 H 0.520197 0.648059 0.383556 0.046 Uiso 1 1 calc R . . . .
C18 C 0.4998(3) 0.5744(2) 0.59977(19) 0.0387(8) Uani 1 1 d . . . . .
C19 C 0.5095(3) 0.5078(2) 0.65364(19) 0.0397(9) Uani 1 1 d . . . . .
H19 H 0.551728 0.469236 0.646291 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4584(3) 0.4972(2) 0.71789(18) 0.0376(8) Uani 1 1 d . . . . .
C21 C 0.4641(3) 0.4224(2) 0.7734(2) 0.0429(9) Uani 1 1 d . . . . .
C22 C 0.3848(3) 0.3819(3) 0.8207(2) 0.0482(10) Uani 1 1 d . . . . .
H22 H 0.326351 0.403628 0.819142 0.058 Uiso 1 1 calc R . . . .
C23 C 0.3891(4) 0.3099(3) 0.8704(2) 0.0556(12) Uani 1 1 d . . . . .
H23 H 0.333528 0.282759 0.902046 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4733(4) 0.2771(3) 0.8746(2) 0.0579(13) Uani 1 1 d . . . . .
C25 C 0.4773(5) 0.1981(3) 0.9295(3) 0.0774(18) Uani 1 1 d . . . . .
H25A H 0.413837 0.171911 0.950966 0.093 Uiso 1 1 calc R . . . .
H25B H 0.515874 0.162191 0.910263 0.093 Uiso 1 1 calc R . . . .
C26 C 0.5175(4) 0.2096(3) 0.9813(2) 0.0589(13) Uani 1 1 d . . . . .
C27 C 0.6030(5) 0.1839(3) 0.9877(3) 0.0748(16) Uani 1 1 d . . . . .
C28 C 0.7195(11) 0.0924(9) 0.9686(6) 0.241(9) Uani 1 1 d . . . . .
H28A H 0.741550 0.063674 0.938327 0.362 Uiso 1 1 calc GR . . . .
H28B H 0.693700 0.053726 1.013281 0.362 Uiso 1 1 calc GR . . . .
H28C H 0.771433 0.124948 0.967916 0.362 Uiso 1 1 calc GR . . . .
C29 C 0.6390(4) 0.1965(3) 1.0348(3) 0.0699(14) Uani 1 1 d . . . . .
H29 H 0.698659 0.178995 1.038400 0.084 Uiso 1 1 calc R . . . .
C30 C 0.5909(3) 0.2334(3) 1.0759(2) 0.0517(11) Uani 1 1 d . . . . .
C31 C 0.5025(3) 0.2568(3) 1.0704(2) 0.0553(11) Uani 1 1 d . . . . .
C32 C 0.3593(4) 0.3065(6) 1.1155(4) 0.115(3) Uani 1 1 d . . . . .
H32A H 0.354473 0.343481 1.072581 0.172 Uiso 1 1 calc GR . . . .
H32B H 0.332827 0.329580 1.149203 0.172 Uiso 1 1 calc GR . . . .
H32C H 0.325222 0.255324 1.126687 0.172 Uiso 1 1 calc GR . . . .
C33 C 0.4668(4) 0.2436(3) 1.0238(2) 0.0587(12) Uani 1 1 d . . . . .
H33 H 0.405957 0.258574 1.021368 0.070 Uiso 1 1 calc R . . . .
C34 C 0.6322(4) 0.2474(3) 1.1254(2) 0.0562(12) Uani 1 1 d . . . . .
H34A H 0.673243 0.203971 1.139554 0.067 Uiso 1 1 calc R . . . .
H34B H 0.581460 0.244705 1.164612 0.067 Uiso 1 1 calc R . . . .
C35 C 0.6877(3) 0.3276(3) 1.0989(2) 0.0510(11) Uani 1 1 d . . . . .
C36 C 0.7837(4) 0.3332(3) 1.0840(2) 0.0548(11) Uani 1 1 d . . . . .
C37 C 0.9234(4) 0.2652(4) 1.0897(4) 0.094(2) Uani 1 1 d . . . . .
H37A H 0.959255 0.302374 1.046680 0.141 Uiso 1 1 calc GR . . . .
H37B H 0.946775 0.211762 1.097492 0.141 Uiso 1 1 calc GR . . . .
H37C H 0.929779 0.284056 1.124260 0.141 Uiso 1 1 calc GR . . . .
C38 C 0.8328(4) 0.4068(3) 1.0638(2) 0.0573(12) Uani 1 1 d . . . . .
H38 H 0.898576 0.409076 1.055246 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7866(4) 0.4770(3) 1.0559(2) 0.0555(12) Uani 1 1 d . . . . .
C40 C 0.6916(4) 0.4712(3) 1.0681(2) 0.0527(11) Uani 1 1 d . . . . .
C41 C 0.5512(4) 0.5389(3) 1.0746(3) 0.0774(16) Uani 1 1 d . . . . .
H41A H 0.529093 0.517119 1.046454 0.116 Uiso 1 1 calc GR . . . .
H41B H 0.530252 0.592929 1.068112 0.116 Uiso 1 1 calc GR . . . .
H41C H 0.526254 0.504251 1.120832 0.116 Uiso 1 1 calc GR . . . .
C42 C 0.6422(3) 0.3976(3) 1.0912(2) 0.0514(11) Uani 1 1 d . . . . .
H42 H 0.576249 0.395115 1.101850 0.062 Uiso 1 1 calc R . . . .
C43 C 0.8406(4) 0.5565(3) 1.0304(2) 0.0606(13) Uani 1 1 d . . . . .
H43A H 0.901557 0.548015 1.040294 0.073 Uiso 1 1 calc R . . . .
H43B H 0.806692 0.590664 1.053784 0.073 Uiso 1 1 calc R . . . .
C44 C 0.8564(3) 0.6003(3) 0.9566(2) 0.0492(10) Uani 1 1 d . . . . .
C45 C 0.8577(3) 0.6835(3) 0.9299(2) 0.0520(11) Uani 1 1 d . . . . .
H45 H 0.846492 0.713130 0.958325 0.062 Uiso 1 1 calc R . . . .
C46 C 0.8750(3) 0.7237(3) 0.8626(2) 0.0488(10) Uani 1 1 d . . . . .
H46 H 0.876980 0.780540 0.845488 0.059 Uiso 1 1 calc R . . . .
C47 C 0.8895(3) 0.6820(2) 0.81948(19) 0.0398(9) Uani 1 1 d . . . . .
C48 C 0.8872(4) 0.5988(3) 0.8467(2) 0.0536(11) Uani 1 1 d . . . . .
H48 H 0.896709 0.568635 0.818626 0.064 Uiso 1 1 calc R . . . .
C49 C 0.8712(4) 0.5591(3) 0.9141(2) 0.0590(12) Uani 1 1 d . . . . .
H49 H 0.870376 0.502309 0.931356 0.071 Uiso 1 1 calc R . . . .
C50 C 0.9050(3) 0.7248(2) 0.74738(19) 0.0385(8) Uani 1 1 d . . . . .
C51 C 0.8676(3) 0.7982(2) 0.72315(19) 0.0411(9) Uani 1 1 d . . . . .
H51 H 0.830008 0.820055 0.753151 0.049 Uiso 1 1 calc R . . . .
C52 C 0.8845(3) 0.8400(2) 0.65583(19) 0.0380(8) Uani 1 1 d . . . . .
C53 C 0.8450(3) 0.9187(2) 0.63114(19) 0.0389(8) Uani 1 1 d . . . . .
C54 C 0.8976(3) 0.9825(2) 0.5783(2) 0.0443(9) Uani 1 1 d . . . . .
H54 H 0.960127 0.975907 0.558201 0.053 Uiso 1 1 calc R . . . .
C55 C 0.8601(3) 1.0559(2) 0.5543(2) 0.0493(10) Uani 1 1 d . . . . .
H55 H 0.896628 1.098156 0.517350 0.059 Uiso 1 1 calc R . . . .
C56 C 0.7699(3) 1.0675(2) 0.5839(2) 0.0449(10) Uani 1 1 d . . . . .
C57 C 0.7336(3) 1.1495(2) 0.5600(3) 0.0572(12) Uani 1 1 d . . . . .
H57A H 0.759098 1.184246 0.578120 0.069 Uiso 1 1 calc R . . . .
H57B H 0.757619 1.172824 0.511400 0.069 Uiso 1 1 calc R . . . .
C58 C 0.6292(3) 1.1516(2) 0.5778(2) 0.0486(10) Uani 1 1 d . . . . .
C59 C 0.5783(3) 1.1372(2) 0.5388(2) 0.0517(11) Uani 1 1 d . . . . .
C60 C 0.5809(4) 1.1105(4) 0.4423(3) 0.0772(16) Uani 1 1 d . . . . .
H60A H 0.624782 1.098912 0.406481 0.116 Uiso 1 1 calc GR . . . .
H60B H 0.553536 1.161294 0.424208 0.116 Uiso 1 1 calc GR . . . .
H60C H 0.531617 1.067284 0.465245 0.116 Uiso 1 1 calc GR . . . .
C61 C 0.4824(3) 1.1432(2) 0.5540(2) 0.0496(10) Uani 1 1 d . . . . .
H61 H 0.448593 1.134891 0.526447 0.059 Uiso 1 1 calc R . . . .
C62 C 0.4356(3) 1.1610(2) 0.6083(2) 0.0442(9) Uani 1 1 d . . . . .
C63 C 0.4861(3) 1.1725(2) 0.6486(2) 0.0454(10) Uani 1 1 d . . . . .
C64 C 0.4872(4) 1.2116(4) 0.7393(3) 0.0727(15) Uani 1 1 d . . . . .
H64A H 0.525673 1.261001 0.710581 0.109 Uiso 1 1 calc GR . . . .
H64B H 0.527177 1.169130 0.755861 0.109 Uiso 1 1 calc GR . . . .
H64C H 0.443664 1.220889 0.776398 0.109 Uiso 1 1 calc GR . . . .
C65 C 0.5816(3) 1.1683(2) 0.6323(2) 0.0492(10) Uani 1 1 d . . . . .
H65 H 0.615427 1.177343 0.659612 0.059 Uiso 1 1 calc R . . . .
C66 C 0.3313(3) 1.1697(2) 0.6225(2) 0.0490(10) Uani 1 1 d . . . . .
H66A H 0.312010 1.193879 0.656708 0.059 Uiso 1 1 calc R . . . .
H66B H 0.316953 1.206570 0.582034 0.059 Uiso 1 1 calc R . . . .
C67 C 0.2763(3) 1.0905(2) 0.6456(2) 0.0422(9) Uani 1 1 d . . . . .
C68 C 0.2504(3) 1.0627(3) 0.6019(2) 0.0491(10) Uani 1 1 d . . . . .
C69 C 0.2498(8) 1.0885(5) 0.4910(3) 0.136(4) Uani 1 1 d . . . . .
H69A H 0.272111 1.129331 0.446869 0.204 Uiso 1 1 calc GR . . . .
H69B H 0.181904 1.081300 0.503042 0.204 Uiso 1 1 calc GR . . . .
H69C H 0.276469 1.037620 0.491406 0.204 Uiso 1 1 calc GR . . . .
C70 C 0.2002(3) 0.9898(3) 0.6244(2) 0.0497(10) Uani 1 1 d . . . . .
H70 H 0.181932 0.972536 0.593820 0.060 Uiso 1 1 calc R . . . .
C71 C 0.1760(3) 0.9418(2) 0.6901(2) 0.0438(9) Uani 1 1 d . . . . .
C72 C 0.2017(3) 0.9688(3) 0.7346(2) 0.0488(10) Uani 1 1 d . . . . .
C73 C 0.1966(5) 0.9455(4) 0.8460(3) 0.0850(18) Uani 1 1 d . . . . .
H73A H 0.263847 0.957096 0.835078 0.127 Uiso 1 1 calc GR . . . .
H73B H 0.175513 0.903932 0.889939 0.127 Uiso 1 1 calc GR . . . .
H73C H 0.164752 0.994315 0.845509 0.127 Uiso 1 1 calc GR . . . .
C74 C 0.2510(3) 1.0427(3) 0.7117(2) 0.0476(10) Uani 1 1 d . . . . .
H74 H 0.267776 1.060896 0.742287 0.057 Uiso 1 1 calc R . . . .
C75 C 0.1254(3) 0.8601(3) 0.7122(2) 0.0486(10) Uani 1 1 d . . . . .
H75A H 0.089907 0.843996 0.759077 0.058 Uiso 1 1 calc R . . . .
H75B H 0.080671 0.863612 0.686035 0.058 Uiso 1 1 calc R . . . .
C76 C 0.1927(3) 0.7970(2) 0.7039(2) 0.0419(9) Uani 1 1 d . . . . .
C77 C 0.2078(3) 0.7756(2) 0.6494(2) 0.0444(9) Uani 1 1 d . . . . .
H77 H 0.174176 0.799192 0.617784 0.053 Uiso 1 1 calc R . . . .
C78 C 0.2715(3) 0.7200(2) 0.6401(2) 0.0434(9) Uani 1 1 d . . . . .
H78 H 0.281606 0.707000 0.601652 0.052 Uiso 1 1 calc R . . . .
C79 C 0.3207(3) 0.6831(2) 0.68584(19) 0.0375(8) Uani 1 1 d . . . . .
C80 C 0.3054(3) 0.7049(3) 0.7409(2) 0.0456(10) Uani 1 1 d . . . . .
H80 H 0.338119 0.680935 0.773017 0.055 Uiso 1 1 calc R . . . .
C81 C 0.2428(3) 0.7612(3) 0.7490(2) 0.0483(10) Uani 1 1 d . . . . .
H81 H 0.233906 0.775809 0.786575 0.058 Uiso 1 1 calc R . . . .
C82 C 0.3865(3) 0.6221(2) 0.67576(19) 0.0389(8) Uani 1 1 d . . . . .
C83 C 0.4379(3) 0.6304(2) 0.61234(19) 0.0401(9) Uani 1 1 d . . . . .
H83 H 0.430535 0.675691 0.576336 0.048 Uiso 1 1 calc R . . . .
C84 C 0.3976(3) 0.5548(2) 0.72835(19) 0.0397(9) Uani 1 1 d . . . . .
H84 H 0.363165 0.548283 0.771965 0.048 Uiso 1 1 calc R . . . .
C85 C 0.7178(3) 1.0045(2) 0.6368(2) 0.0489(10) Uani 1 1 d . . . . .
H85 H 0.655754 1.011662 0.657473 0.059 Uiso 1 1 calc R . . . .
C86 C 0.7544(3) 0.9313(2) 0.6602(2) 0.0458(10) Uani 1 1 d . . . . .
H86 H 0.717181 0.888934 0.696720 0.055 Uiso 1 1 calc R . . . .
C87 C 0.9386(3) 0.8073(2) 0.61227(19) 0.0377(8) Uani 1 1 d . . . . .
H87 H 0.950469 0.836090 0.566269 0.045 Uiso 1 1 calc R . . . .
C88 C 0.9762(3) 0.7332(2) 0.63421(19) 0.0382(8) Uani 1 1 d . . . . .
C89 C 1.0365(3) 0.7004(2) 0.58674(19) 0.0372(8) Uani 1 1 d . . . . .
C90 C 1.0359(3) 0.7277(2) 0.52041(19) 0.0388(8) Uani 1 1 d . . . . .
H90 H 0.991292 0.763787 0.506242 0.047 Uiso 1 1 calc R . . . .
C91 C 1.0989(3) 0.7034(2) 0.47548(19) 0.0387(8) Uani 1 1 d . . . . .
H91 H 1.096525 0.722601 0.430916 0.046 Uiso 1 1 calc R . . . .
C92 C 1.1661(3) 0.6509(2) 0.4940(2) 0.0381(8) Uani 1 1 d . . . . .
C93 C 1.2430(3) 0.6312(2) 0.4434(2) 0.0401(9) Uani 1 1 d . . . . .
H93A H 1.289843 0.677281 0.420480 0.048 Uiso 1 1 calc R . . . .
H93B H 1.274150 0.584570 0.466624 0.048 Uiso 1 1 calc R . . . .
C94 C 1.2085(3) 0.6125(2) 0.39321(19) 0.0388(8) Uani 1 1 d . . . . .
C95 C 1.1567(3) 0.5405(2) 0.4119(2) 0.0442(9) Uani 1 1 d . . . . .
C96 C 1.0873(5) 0.4184(3) 0.5000(3) 0.0862(19) Uani 1 1 d . . . . .
H96A H 1.115098 0.384764 0.474944 0.129 Uiso 1 1 calc GR . . . .
H96B H 1.024961 0.430611 0.494552 0.129 Uiso 1 1 calc GR . . . .
H96C H 1.083000 0.389906 0.546772 0.129 Uiso 1 1 calc GR . . . .
C97 C 1.1200(3) 0.5233(3) 0.3676(2) 0.0535(11) Uani 1 1 d . . . . .
H97 H 1.086389 0.473226 0.380932 0.064 Uiso 1 1 calc R . . . .
C98 C 1.1316(3) 0.5782(3) 0.3040(2) 0.0513(11) Uani 1 1 d . . . . .
C99 C 1.1813(3) 0.6496(3) 0.2856(2) 0.0547(12) Uani 1 1 d . . . . .
C100 C 1.2133(7) 0.7848(5) 0.2104(4) 0.126(3) Uani 1 1 d . . . . .
H10A H 1.209789 0.817982 0.165990 0.189 Uiso 1 1 calc GR . . . .
H10B H 1.276344 0.790857 0.213938 0.189 Uiso 1 1 calc GR . . . .
H10C H 1.168988 0.801810 0.242854 0.189 Uiso 1 1 calc GR . . . .
C101 C 1.2206(3) 0.6669(3) 0.3296(2) 0.0486(10) Uani 1 1 d . . . . .
H101 H 1.255795 0.716280 0.315601 0.058 Uiso 1 1 calc R . . . .
C102 C 1.0810(3) 0.5603(4) 0.2602(3) 0.0654(15) Uani 1 1 d . . . . .
H10D H 1.082527 0.502589 0.267040 0.079 Uiso 1 1 calc R . . . .
H10E H 1.113219 0.590990 0.213529 0.079 Uiso 1 1 calc R . . . .
C103 C 1.1628(3) 0.6199(2) 0.5602(2) 0.0443(9) Uani 1 1 d . . . . .
H103 H 1.204850 0.581145 0.574808 0.053 Uiso 1 1 calc R . . . .
C104 C 1.0998(3) 0.6440(2) 0.6053(2) 0.0453(10) Uani 1 1 d . . . . .
H104 H 1.099562 0.621595 0.650399 0.054 Uiso 1 1 calc R . . . .
C105 C 0.9584(3) 0.6927(2) 0.70242(19) 0.0406(9) Uani 1 1 d . . . . .
H105 H 0.983196 0.642176 0.718496 0.049 Uiso 1 1 calc R . . . .
C106 C 0.5529(4) 0.3184(3) 0.8284(3) 0.0597(13) Uani 1 1 d . . . . .
H106 H 0.611524 0.297690 0.831289 0.072 Uiso 1 1 calc R . . . .
C107 C 0.5490(3) 0.3897(3) 0.7778(2) 0.0515(11) Uani 1 1 d . . . . .
H107 H 0.604566 0.416304 0.745828 0.062 Uiso 1 1 calc R . . . .
C108 C 0.8796(3) 0.4584(3) 0.2081(2) 0.0557(11) Uani 1 1 d . . . . .
H10F H 0.852559 0.502500 0.179440 0.084 Uiso 1 1 calc GR . . . .
H10G H 0.830227 0.425207 0.245895 0.084 Uiso 1 1 calc GR . . . .
H10H H 0.911564 0.425559 0.183355 0.084 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
Cl1 C1 Cl2 110.6(14) . . ?
Cl1 C1 Cl3 125.5(18) . . ?
Cl1 C1 H1 108.3 . . ?
Cl2 C1 H1 108.3 . . ?
Cl3 C1 Cl2 94.4(12) . . ?
Cl3 C1 H1 108.3 . . ?
Cl4 C2 H2 115.9 . . ?
Cl5 C2 Cl4 101.7(12) . . ?
Cl5 C2 Cl6 110.5(13) . . ?
Cl5 C2 H2 115.9 . . ?
Cl6 C2 Cl4 94.3(10) . . ?
Cl6 C2 H2 115.9 . . ?
Cl7 C3 Cl8 96.6(11) . . ?
Cl7 C3 Cl9 111.7(13) . . ?
Cl7 C3 H3 112.9 . . ?
Cl8 C3 H3 112.9 . . ?
Cl9 C3 Cl8 108.6(14) . . ?
Cl9 C3 H3 112.9 . . ?
C4 O1 C108 117.1(3) . . ?
C7 O2 C8 117.7(3) . . ?
C27 O3 C28 118.3(6) . . ?
C31 O4 C32 117.7(5) . . ?
C36 O5 C37 114.9(4) . . ?
C40 O6 C41 117.5(4) . . ?
C59 O7 C60 117.1(4) . . ?
C63 O8 C64 118.1(4) . . ?
C68 O9 C69 117.3(4) . . ?
C72 O10 C73 117.7(4) . . ?
C95 O11 C96 118.5(4) . . ?
C99 O12 C100 116.3(5) . . ?
O1 C4 C5 115.9(4) . . ?
C10 C4 O1 123.6(4) . . ?
C10 C4 C5 120.5(4) . . ?
C4 C5 C102 120.5(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C102 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
O2 C7 C6 123.1(4) . . ?
C9 C7 O2 116.4(3) . . ?
C9 C7 C6 120.6(4) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 117.7(4) . . ?
C7 C9 C11 121.5(4) . . ?
C10 C9 C11 120.7(4) . . ?
C4 C10 C9 121.4(4) . . ?
C4 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C11 H11A 108.1 . . ?
C9 C11 H11B 108.1 . . ?
C9 C11 C12 116.8(3) . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C13 C12 C11 124.5(3) . . ?
C17 C12 C11 117.7(3) . . ?
C17 C12 C13 117.8(4) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 C18 121.8(3) . . ?
C16 C15 C18 120.0(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 121.7(4) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C15 122.3(3) . . ?
C83 C18 C15 119.8(3) . . ?
C83 C18 C19 117.9(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 120.0(3) . . ?
C84 C20 C19 119.0(3) . . ?
C84 C20 C21 120.9(4) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 C107 118.0(4) . . ?
C107 C21 C20 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.5(5) . . ?
C106 C24 C23 118.2(4) . . ?
C106 C24 C25 121.3(5) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.5(4) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C27 C26 C25 121.1(5) . . ?
C33 C26 C25 119.9(5) . . ?
C33 C26 C27 118.9(4) . . ?
O3 C27 C29 122.5(6) . . ?
C26 C27 O3 117.5(5) . . ?
C26 C27 C29 119.9(5) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29 119.1 . . ?
C30 C29 C27 121.9(5) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.7(4) . . ?
C29 C30 C34 120.7(5) . . ?
C31 C30 C34 121.6(4) . . ?
O4 C31 C30 116.7(4) . . ?
O4 C31 C33 123.1(5) . . ?
C33 C31 C30 120.2(5) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C31 121.3(5) . . ?
C26 C33 H33 119.4 . . ?
C31 C33 H33 119.4 . . ?
C30 C34 H34A 108.9 . . ?
C30 C34 H34B 108.9 . . ?
C30 C34 C35 113.4(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C36 C35 C34 121.9(4) . . ?
C42 C35 C34 120.0(4) . . ?
C42 C35 C36 118.0(4) . . ?
C35 C36 O5 116.0(4) . . ?
C35 C36 C38 120.9(5) . . ?
C38 C36 O5 123.1(5) . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38 119.6 . . ?
C36 C38 C39 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C43 120.3(5) . . ?
C40 C39 C38 117.9(4) . . ?
C40 C39 C43 121.7(5) . . ?
O6 C40 C39 115.3(4) . . ?
O6 C40 C42 123.2(5) . . ?
C39 C40 C42 121.5(5) . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C40 120.8(5) . . ?
C35 C42 H42 119.6 . . ?
C40 C42 H42 119.6 . . ?
C39 C43 H43A 108.9 . . ?
C39 C43 H43B 108.9 . . ?
C39 C43 C44 113.2(4) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C45 C44 C43 120.9(4) . . ?
C49 C44 C43 121.2(4) . . ?
C49 C44 C45 117.9(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C50 121.3(4) . . ?
C48 C47 C46 117.5(4) . . ?
C48 C47 C50 121.3(4) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 121.5(4) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C47 120.7(4) . . ?
C51 C50 C105 118.6(4) . . ?
C105 C50 C47 120.7(3) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C53 120.2(3) . . ?
C87 C52 C51 119.2(3) . . ?
C87 C52 C53 120.7(3) . . ?
C54 C53 C52 121.1(4) . . ?
C86 C53 C52 121.2(3) . . ?
C86 C53 C54 117.8(3) . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 119.1(4) . . ?
C85 C56 C55 118.5(4) . . ?
C85 C56 C57 122.3(4) . . ?
C56 C57 H57A 108.4 . . ?
C56 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 C56 115.4(4) . . ?
C58 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
C59 C58 C57 120.5(4) . . ?
C65 C58 C57 121.2(4) . . ?
C65 C58 C59 118.2(4) . . ?
O7 C59 C58 115.7(4) . . ?
O7 C59 C61 124.4(5) . . ?
C61 C59 C58 119.8(4) . . ?
O7 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
O7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61 119.3 . . ?
C62 C61 C59 121.4(4) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C63 118.7(4) . . ?
C61 C62 C66 120.2(4) . . ?
C63 C62 C66 121.1(4) . . ?
O8 C63 C62 117.0(4) . . ?
O8 C63 C65 123.4(4) . . ?
C65 C63 C62 119.6(4) . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C65 C63 122.1(4) . . ?
C58 C65 H65 118.9 . . ?
C63 C65 H65 118.9 . . ?
C62 C66 H66A 109.1 . . ?
C62 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C67 C66 C62 112.5(3) . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C68 C67 C66 121.8(4) . . ?
C74 C67 C66 120.2(4) . . ?
C74 C67 C68 118.0(4) . . ?
O9 C68 C67 115.4(4) . . ?
O9 C68 C70 123.9(4) . . ?
C70 C68 C67 120.6(4) . . ?
O9 C69 H69A 109.5 . . ?
O9 C69 H69B 109.5 . . ?
O9 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70 119.3 . . ?
C71 C70 C68 121.4(4) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 C72 118.6(4) . . ?
C70 C71 C75 119.7(4) . . ?
C72 C71 C75 121.7(4) . . ?
O10 C72 C71 116.1(4) . . ?
O10 C72 C74 124.2(4) . . ?
C74 C72 C71 119.6(4) . . ?
O10 C73 H73A 109.5 . . ?
O10 C73 H73B 109.5 . . ?
O10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C74 C72 121.8(4) . . ?
C67 C74 H74 119.1 . . ?
C72 C74 H74 119.1 . . ?
C71 C75 H75A 109.3 . . ?
C71 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 C71 111.5(3) . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C77 C76 C75 120.3(4) . . ?
C77 C76 C81 117.9(4) . . ?
C81 C76 C75 121.7(4) . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 120.9(4) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.2(4) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C80 117.7(4) . . ?
C78 C79 C82 120.3(3) . . ?
C80 C79 C82 122.0(3) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80 119.8 . . ?
C76 C81 H81 119.1 . . ?
C80 C81 C76 121.9(4) . . ?
C80 C81 H81 119.1 . . ?
C83 C82 C79 119.8(3) . . ?
C83 C82 C84 118.2(4) . . ?
C84 C82 C79 121.9(3) . . ?
C18 C83 H83 118.8 . . ?
C82 C83 C18 122.4(4) . . ?
C82 C83 H83 118.8 . . ?
C20 C84 C82 121.2(4) . . ?
C20 C84 H84 119.4 . . ?
C82 C84 H84 119.4 . . ?
C56 C85 H85 119.4 . . ?
C56 C85 C86 121.2(4) . . ?
C86 C85 H85 119.4 . . ?
C53 C86 H86 119.6 . . ?
C85 C86 C53 120.9(4) . . ?
C85 C86 H86 119.6 . . ?
C52 C87 H87 119.1 . . ?
C52 C87 C88 121.8(4) . . ?
C88 C87 H87 119.1 . . ?
C87 C88 C89 121.0(3) . . ?
C87 C88 C105 117.7(4) . . ?
C105 C88 C89 121.3(3) . . ?
C90 C89 C88 121.7(3) . . ?
C104 C89 C88 121.5(3) . . ?
C104 C89 C90 116.8(4) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.2(4) . . ?
C91 C90 H90 119.4 . . ?
C90 C91 H91 119.3 . . ?
C90 C91 C92 121.4(4) . . ?
C92 C91 H91 119.3 . . ?
C91 C92 C93 121.7(4) . . ?
C103 C92 C91 117.4(4) . . ?
C103 C92 C93 120.8(4) . . ?
C92 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 C92 113.3(3) . . ?
C94 C93 H93A 108.9 . . ?
C94 C93 H93B 108.9 . . ?
C95 C94 C93 119.4(4) . . ?
C101 C94 C93 122.3(4) . . ?
C101 C94 C95 118.2(4) . . ?
O11 C95 C94 115.4(3) . . ?
O11 C95 C97 123.8(4) . . ?
C97 C95 C94 120.8(4) . . ?
O11 C96 H96A 109.5 . . ?
O11 C96 H96B 109.5 . . ?
O11 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97 119.6 . . ?
C95 C97 C98 120.9(4) . . ?
C98 C97 H97 119.6 . . ?
C97 C98 C102 118.6(5) . . ?
C99 C98 C97 118.6(4) . . ?
C99 C98 C102 122.4(5) . . ?
O12 C99 C101 122.1(5) . . ?
C98 C99 O12 117.0(4) . . ?
C98 C99 C101 120.9(4) . . ?
O12 C100 H10A 109.5 . . ?
O12 C100 H10B 109.5 . . ?
O12 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C94 C101 C99 120.6(4) . . ?
C94 C101 H101 119.7 . . ?
C99 C101 H101 119.7 . . ?
C5 C102 H10D 109.3 . . ?
C5 C102 H10E 109.3 . . ?
C98 C102 C5 111.6(3) . . ?
C98 C102 H10D 109.3 . . ?
C98 C102 H10E 109.3 . . ?
H10D C102 H10E 108.0 . . ?
C92 C103 H103 119.4 . . ?
C104 C103 C92 121.3(4) . . ?
C104 C103 H103 119.4 . . ?
C89 C104 H104 119.1 . . ?
C103 C104 C89 121.8(4) . . ?
C103 C104 H104 119.1 . . ?
C50 C105 C88 121.6(3) . . ?
C50 C105 H105 119.2 . . ?
C88 C105 H105 119.2 . . ?
C24 C106 H106 119.4 . . ?
C24 C106 C107 121.2(5) . . ?
C107 C106 H106 119.4 . . ?
C21 C107 H107 119.7 . . ?
C106 C107 C21 120.5(5) . . ?
C106 C107 H107 119.7 . . ?
O1 C108 H10F 109.5 . . ?
O1 C108 H10G 109.5 . . ?
O1 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 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
Cl1 C1 1.812(17) . ?
Cl2 C1 1.866(18) . ?
Cl3 C1 1.836(17) . ?
C1 H1 1.0000 . ?
Cl4 C2 1.866(17) . ?
Cl5 C2 1.688(15) . ?
Cl6 C2 1.756(16) . ?
C2 H2 1.0000 . ?
Cl7 C3 1.772(17) . ?
Cl8 C3 1.834(18) . ?
Cl9 C3 1.820(17) . ?
C3 H3 1.0000 . ?
O1 C4 1.382(4) . ?
O1 C108 1.427(5) . ?
O2 C7 1.383(5) . ?
O2 C8 1.424(6) . ?
O3 C27 1.372(7) . ?
O3 C28 1.440(11) . ?
O4 C31 1.384(6) . ?
O4 C32 1.428(7) . ?
O5 C36 1.394(6) . ?
O5 C37 1.445(7) . ?
O6 C40 1.366(6) . ?
O6 C41 1.427(7) . ?
O7 C59 1.369(5) . ?
O7 C60 1.419(7) . ?
O8 C63 1.370(5) . ?
O8 C64 1.418(6) . ?
O9 C68 1.381(5) . ?
O9 C69 1.405(7) . ?
O10 C72 1.372(5) . ?
O10 C73 1.408(6) . ?
O11 C95 1.377(5) . ?
O11 C96 1.416(6) . ?
O12 C99 1.372(6) . ?
O12 C100 1.434(9) . ?
C4 C5 1.382(6) . ?
C4 C10 1.374(6) . ?
C5 C6 1.379(6) . ?
C5 C102 1.532(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(6) . ?
C7 C9 1.378(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.397(5) . ?
C9 C11 1.510(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 C16 1.393(5) . ?
C15 C18 1.474(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(5) . ?
C18 C83 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(5) . ?
C20 C21 1.492(5) . ?
C20 C84 1.395(5) . ?
C21 C22 1.380(6) . ?
C21 C107 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C24 C25 1.524(6) . ?
C24 C106 1.379(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(6) . ?
C26 C27 1.371(8) . ?
C26 C33 1.368(7) . ?
C27 C29 1.399(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.366(7) . ?
C30 C31 1.397(7) . ?
C30 C34 1.506(6) . ?
C31 C33 1.390(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(6) . ?
C35 C36 1.384(7) . ?
C35 C42 1.384(6) . ?
C36 C38 1.392(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.393(7) . ?
C39 C40 1.374(7) . ?
C39 C43 1.500(6) . ?
C40 C42 1.388(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(6) . ?
C44 C45 1.391(6) . ?
C44 C49 1.376(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(6) . ?
C47 C48 1.392(6) . ?
C47 C50 1.488(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(5) . ?
C50 C105 1.399(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(5) . ?
C52 C53 1.485(5) . ?
C52 C87 1.388(5) . ?
C53 C54 1.392(5) . ?
C53 C86 1.391(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(6) . ?
C56 C57 1.509(5) . ?
C56 C85 1.382(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.509(6) . ?
C58 C59 1.396(7) . ?
C58 C65 1.378(6) . ?
C59 C61 1.394(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.380(6) . ?
C62 C63 1.395(6) . ?
C62 C66 1.522(6) . ?
C63 C65 1.385(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.510(6) . ?
C67 C68 1.391(6) . ?
C67 C74 1.383(6) . ?
C68 C70 1.383(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C71 1.378(6) . ?
C71 C72 1.397(6) . ?
C71 C75 1.521(6) . ?
C72 C74 1.391(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.518(6) . ?
C76 C77 1.376(6) . ?
C76 C81 1.384(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.389(5) . ?
C79 C80 1.392(5) . ?
C79 C82 1.484(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.381(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.392(5) . ?
C82 C84 1.400(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.382(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.397(5) . ?
C88 C89 1.487(5) . ?
C88 C105 1.402(5) . ?
C89 C90 1.402(5) . ?
C89 C104 1.393(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.375(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.397(5) . ?
C92 C93 1.523(5) . ?
C92 C103 1.384(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.501(5) . ?
C94 C95 1.394(6) . ?
C94 C101 1.386(6) . ?
C95 C97 1.385(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C97 C98 1.389(7) . ?
C98 C99 1.371(7) . ?
C98 C102 1.513(6) . ?
C99 C101 1.401(6) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 0.9500 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 H103 0.9500 . ?
C103 C104 1.376(6) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.389(6) . ?
C107 H107 0.9500 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 911.1 134.4 ?
2 0.477 0.913 0.671 52.5 10.2 ?
3 0.523 0.087 0.329 52.5 10.2 ?
