#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561105.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_1561105
loop_
_publ_author_name
'Baig, Noorullah'
'Shetty, Suchetha'
'Al-Mousawi, Saleh'
'Alameddine, Bassam'
_publ_section_title
;
 Conjugated microporous polymers using a copper-catalyzed [4 + 2]
 cyclobenzannulation reaction: promising materials for iodine and dye
 adsorption
;
_journal_issue                   15
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2282
_journal_page_last               2292
_journal_paper_doi               10.1039/D1PY00193K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C60 H50'
_chemical_formula_weight         771.00
_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
_audit_block_doi                 10.5517/ccdc.csd.cc274j75
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-31 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                92.437(5)
_cell_angle_beta                 94.870(6)
_cell_angle_gamma                90.603(5)
_cell_formula_units_Z            4
_cell_length_a                   12.9060(12)
_cell_length_b                   17.5583(14)
_cell_length_c                   22.216(2)
_cell_measurement_reflns_used    7392
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      2.52
_cell_volume                     5011.1(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52595
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        66.859
_diffrn_reflns_theta_max         66.858
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         16852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1152P)²+2.5244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9113
_reflns_number_total             16852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py00193k2.cif
_cod_data_source_block           solve3_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1561104--1561105.cif.
;
_cod_original_cell_volume        5011.0(8)
_cod_database_code               1561105
_shelx_shelxl_version_number     2017/1
_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_min   0.918
_shelx_estimated_absorpt_t_max   0.954
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 0.2899(3) 0.4101(2) 0.74626(16) 0.0538(9) Uani 1 1 d . . . . .
C2 C 0.3466(3) 0.4016(2) 0.80107(16) 0.0535(9) Uani 1 1 d . . . . .
C3 C 0.4526(3) 0.3832(2) 0.80387(17) 0.0544(9) Uani 1 1 d . . . . .
C4 C 0.5012(3) 0.3668(2) 0.75141(16) 0.0531(9) Uani 1 1 d . . . . .
C5 C 0.4421(3) 0.3731(2) 0.69634(17) 0.0563(9) Uani 1 1 d . . . . .
H5 H 0.472334 0.361432 0.660607 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3406(3) 0.3959(2) 0.69341(16) 0.0558(9) Uani 1 1 d . . . . .
H6 H 0.304721 0.402070 0.655873 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1815(3) 0.4410(2) 0.74039(16) 0.0534(9) Uani 1 1 d . . . . .
C13 C -0.0416(4) 0.6521(3) 0.7864(2) 0.0907(15) Uani 1 1 d . . . . .
H13 H -0.052755 0.697671 0.807627 0.109 Uiso 1 1 calc R U . . .
C12 C -0.1186(4) 0.6220(3) 0.7434(3) 0.0946(16) Uani 1 1 d . . . . .
H12 H -0.180420 0.648213 0.736325 0.114 Uiso 1 1 calc R U . . .
C11 C -0.1048(3) 0.5552(3) 0.7115(2) 0.0775(12) Uani 1 1 d . . . . .
H11 H -0.156804 0.535630 0.683382 0.093 Uiso 1 1 calc R U . . .
C10 C -0.0098(3) 0.5159(2) 0.72204(19) 0.0642(10) Uani 1 1 d . . . . .
C9 C 0.0095(3) 0.4472(2) 0.68932(19) 0.0643(10) Uani 1 1 d . . . . .
H9 H -0.042152 0.427207 0.661156 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1021(3) 0.4089(2) 0.69771(17) 0.0560(9) Uani 1 1 d . . . . .
C14 C 0.0497(3) 0.6147(3) 0.7973(2) 0.0763(12) Uani 1 1 d . . . . .
H14 H 0.100195 0.634708 0.826127 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0680(3) 0.5462(2) 0.76534(18) 0.0590(9) Uani 1 1 d . . . . .
C16 C 0.1635(3) 0.5069(2) 0.77286(17) 0.0596(10) Uani 1 1 d . . . . .
H16 H 0.215725 0.526632 0.800815 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1144(3) 0.3373(2) 0.66123(18) 0.0575(9) Uani 1 1 d . . . . .
C18 C 0.0840(3) 0.3322(2) 0.6002(2) 0.0740(12) Uani 1 1 d . . . . .
H18 H 0.056957 0.374992 0.581586 0.089 Uiso 1 1 calc R U . . .
C19 C 0.0926(4) 0.2650(3) 0.5654(2) 0.0834(13) Uani 1 1 d . . . . .
H19 H 0.071426 0.264055 0.524321 0.100 Uiso 1 1 calc R U . . .
C20 C 0.1319(3) 0.1998(2) 0.5907(2) 0.0703(11) Uani 1 1 d . . . . .
C21 C 0.1622(3) 0.2045(2) 0.6519(2) 0.0701(11) Uani 1 1 d . . . . .
H21 H 0.188244 0.161324 0.670457 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1551(3) 0.2715(2) 0.68656(19) 0.0650(10) Uani 1 1 d . . . . .
H22 H 0.177829 0.272650 0.727451 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3068(3) 0.4110(2) 0.86426(17) 0.0632(10) Uani 1 1 d . . . . .
H27 H 0.232020 0.420958 0.862782 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2585(5) 0.1057(4) 0.5544(3) 0.148(3) Uani 1 1 d . . . . .
H26A H 0.287310 0.102868 0.595516 0.221 Uiso 1 1 calc R U . . .
H26B H 0.294750 0.144492 0.534954 0.221 Uiso 1 1 calc R U . . .
H26C H 0.265808 0.057449 0.533338 0.221 Uiso 1 1 calc R U . . .
C25 C 0.0853(6) 0.0614(3) 0.5818(4) 0.145(3) Uani 1 1 d . . . . .
H25A H 0.107502 0.060525 0.624068 0.218 Uiso 1 1 calc R U . . .
H25B H 0.100365 0.013467 0.562251 0.218 Uiso 1 1 calc R U . . .
H25C H 0.011844 0.070131 0.576730 0.218 Uiso 1 1 calc R U . . .
C24 C 0.0997(7) 0.1301(4) 0.4873(3) 0.153(3) Uani 1 1 d . . . . .
H24A H 0.109125 0.082243 0.466130 0.230 Uiso 1 1 calc R U . . .
H24B H 0.135940 0.169672 0.468704 0.230 Uiso 1 1 calc R U . . .
H24C H 0.026945 0.141460 0.485677 0.230 Uiso 1 1 calc R U . . .
C23 C 0.1430(4) 0.1254(3) 0.5534(2) 0.0888(14) Uani 1 1 d . . . . .
C28 C 0.3371(3) 0.3388(2) 0.89761(18) 0.0695(11) Uani 1 1 d . . . . .
C33 C 0.4437(3) 0.3252(2) 0.90046(17) 0.0661(10) Uani 1 1 d . . . . .
C32 C 0.4841(4) 0.2628(3) 0.9296(2) 0.0858(14) Uani 1 1 d . . . . .
H32 H 0.555054 0.253156 0.931734 0.103 Uiso 1 1 calc R U . . .
C31 C 0.4161(6) 0.2148(3) 0.9554(2) 0.1071(18) Uani 1 1 d . . . . .
H31 H 0.442165 0.172676 0.975478 0.128 Uiso 1 1 calc R U . . .
C30 C 0.3120(6) 0.2278(3) 0.9522(3) 0.1048(18) Uani 1 1 d . . . . .
H30 H 0.268000 0.194308 0.969563 0.126 Uiso 1 1 calc R U . . .
C29 C 0.2707(4) 0.2909(3) 0.9231(2) 0.0873(14) Uani 1 1 d . . . . .
H29 H 0.199727 0.300248 0.921130 0.105 Uiso 1 1 calc R U . . .
C34 C 0.5041(3) 0.3841(2) 0.86899(17) 0.0637(10) Uani 1 1 d . . . . .
H34 H 0.578953 0.374371 0.870942 0.076 Uiso 1 1 calc R U . . .
C38 C 0.5137(5) 0.5832(3) 0.9497(2) 0.0890(15) Uani 1 1 d . . . . .
H38 H 0.560622 0.619599 0.967812 0.107 Uiso 1 1 calc R U . . .
C37 C 0.4103(5) 0.5965(3) 0.9479(2) 0.0898(14) Uani 1 1 d . . . . .
H37 H 0.387127 0.642238 0.964266 0.108 Uiso 1 1 calc R U . . .
C36 C 0.3380(4) 0.5424(3) 0.9216(2) 0.0809(13) Uani 1 1 d . . . . .
H36 H 0.267158 0.551561 0.921324 0.097 Uiso 1 1 calc R U . . .
C35 C 0.3727(3) 0.4756(2) 0.89628(17) 0.0644(10) Uani 1 1 d . . . . .
C39 C 0.5508(4) 0.5153(3) 0.92468(19) 0.0772(12) Uani 1 1 d . . . . .
H39 H 0.621812 0.506296 0.925646 0.093 Uiso 1 1 calc R U . . .
C40 C 0.4784(3) 0.4611(2) 0.89815(17) 0.0633(10) Uani 1 1 d . . . . .
C41 C 0.6097(2) 0.3386(2) 0.75127(17) 0.0529(9) Uani 1 1 d . . . . .
C42 C 0.6813(3) 0.3692(2) 0.71232(19) 0.0611(10) Uani 1 1 d . . . . .
C43 C 0.7752(3) 0.3336(3) 0.7092(2) 0.0767(13) Uani 1 1 d . . . . .
H43 H 0.822016 0.352753 0.683838 0.092 Uiso 1 1 calc R U . . .
C44 C 0.8041(3) 0.2697(3) 0.7426(2) 0.0793(13) Uani 1 1 d . . . . .
C46 C 0.9220(4) 0.1676(4) 0.7664(3) 0.119(2) Uani 1 1 d . . . . .
H46 H 0.983745 0.142283 0.761114 0.143 Uiso 1 1 calc R U . . .
C45 C 0.9000(4) 0.2317(3) 0.7360(3) 0.1083(19) Uani 1 1 d . . . . .
H45 H 0.947200 0.250738 0.710808 0.130 Uiso 1 1 calc R U . . .
C47 C 0.8538(4) 0.1393(3) 0.8054(3) 0.1057(18) Uani 1 1 d . . . . .
H47 H 0.870966 0.095875 0.826429 0.127 Uiso 1 1 calc R U . . .
C48 C 0.7618(4) 0.1745(3) 0.8133(2) 0.0825(13) Uani 1 1 d . . . . .
H48 H 0.716961 0.154991 0.839640 0.099 Uiso 1 1 calc R U . . .
C49 C 0.7341(3) 0.2406(2) 0.7816(2) 0.0696(11) Uani 1 1 d . . . . .
C61 C 0.8028(3) 0.8618(2) 0.75008(17) 0.0535(9) Uani 1 1 d . . . . .
C60 C 0.6405(8) 0.6182(4) 0.4978(3) 0.163(3) Uani 1 1 d . . . . .
H60A H 0.714253 0.612002 0.497692 0.245 Uiso 1 1 calc R U . . .
H60B H 0.619396 0.660921 0.474352 0.245 Uiso 1 1 calc R U . . .
H60C H 0.605330 0.572910 0.480675 0.245 Uiso 1 1 calc R U . . .
C59 C 0.6787(6) 0.6987(3) 0.5931(3) 0.145(3) Uani 1 1 d . . . . .
H59A H 0.661268 0.706654 0.634060 0.217 Uiso 1 1 calc R U . . .
H59B H 0.665052 0.744123 0.571466 0.217 Uiso 1 1 calc R U . . .
H59C H 0.751115 0.686630 0.593081 0.217 Uiso 1 1 calc R U . . .
C58 C 0.4973(5) 0.6547(4) 0.5598(4) 0.148(3) Uani 1 1 d . . . . .
H58A H 0.455399 0.615118 0.538475 0.221 Uiso 1 1 calc R U . . .
H58B H 0.488018 0.701431 0.539191 0.221 Uiso 1 1 calc R U . . .
H58C H 0.476693 0.661627 0.600179 0.221 Uiso 1 1 calc R U . . .
C57 C 0.6127(4) 0.6322(3) 0.5624(2) 0.0875(14) Uani 1 1 d . . . . .
C56 C 0.6220(3) 0.5041(2) 0.6968(2) 0.0676(11) Uani 1 1 d . . . . .
H56 H 0.606896 0.508634 0.736949 0.081 Uiso 1 1 calc R U . . .
C55 C 0.6066(3) 0.5654(2) 0.6609(2) 0.0717(11) Uani 1 1 d . . . . .
H55 H 0.580833 0.610217 0.677417 0.086 Uiso 1 1 calc R U . . .
C54 C 0.6284(3) 0.5627(2) 0.6009(2) 0.0695(11) Uani 1 1 d . . . . .
C53 C 0.6638(3) 0.4945(2) 0.5783(2) 0.0762(12) Uani 1 1 d . . . . .
H53 H 0.677570 0.489749 0.537926 0.091 Uiso 1 1 calc R U . . .
C52 C 0.6793(3) 0.4324(3) 0.6148(2) 0.0739(12) Uani 1 1 d . . . . .
H52 H 0.703872 0.387332 0.598122 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6595(3) 0.4355(2) 0.67465(19) 0.0597(10) Uani 1 1 d . . . . .
C50 C 0.6379(3) 0.2777(2) 0.78464(18) 0.0620(10) Uani 1 1 d . . . . .
H50 H 0.591563 0.259573 0.810734 0.074 Uiso 1 1 calc R U . . .
C62 C 0.8663(3) 0.8782(2) 0.80270(16) 0.0510(8) Uani 1 1 d . . . . .
C63 C 0.9713(3) 0.9007(2) 0.80031(16) 0.0536(9) Uani 1 1 d . . . . .
C64 C 1.0113(2) 0.9129(2) 0.74596(16) 0.0500(8) Uani 1 1 d . . . . .
C65 C 0.9455(3) 0.8973(2) 0.69309(16) 0.0564(9) Uani 1 1 d . . . . .
H65 H 0.970580 0.904377 0.655668 0.068 Uiso 1 1 calc R U . . .
C66 C 0.8451(2) 0.8718(2) 0.69543(17) 0.0550(9) Uani 1 1 d . . . . .
H66 H 0.804211 0.860961 0.659498 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6934(2) 0.8310(2) 0.74885(17) 0.0519(9) Uani 1 1 d . . . . .
C68 C 0.6104(3) 0.8622(2) 0.71117(18) 0.0592(10) Uani 1 1 d . . . . .
C75 C 0.5768(3) 0.7289(2) 0.77370(19) 0.0625(10) Uani 1 1 d . . . . .
C74 C 0.5568(3) 0.6613(2) 0.8031(2) 0.0721(11) Uani 1 1 d . . . . .
H74 H 0.608552 0.641673 0.829507 0.087 Uiso 1 1 calc R U . . .
C73 C 0.4627(4) 0.6241(3) 0.7937(2) 0.0895(14) Uani 1 1 d . . . . .
H73 H 0.450713 0.579866 0.813698 0.107 Uiso 1 1 calc R U . . .
C72 C 0.3851(4) 0.6529(3) 0.7539(3) 0.0994(17) Uani 1 1 d . . . . .
H72 H 0.322069 0.626590 0.746664 0.119 Uiso 1 1 calc R U . . .
C71 C 0.3995(3) 0.7180(3) 0.7256(3) 0.0888(15) Uani 1 1 d . . . . .
H71 H 0.345786 0.737201 0.700356 0.107 Uiso 1 1 calc R U . . .
C70 C 0.4965(3) 0.7573(2) 0.7342(2) 0.0686(11) Uani 1 1 d . . . . .
C69 C 0.5159(3) 0.8245(2) 0.7049(2) 0.0714(11) Uani 1 1 d . . . . .
H69 H 0.462249 0.844509 0.680085 0.086 Uiso 1 1 calc R U . . .
C76 C 0.6745(3) 0.7671(2) 0.77918(18) 0.0587(9) Uani 1 1 d . . . . .
H76 H 0.728113 0.747748 0.804498 0.070 Uiso 1 1 calc R U . . .
C77 C 0.6226(3) 0.9332(2) 0.67782(19) 0.0604(10) Uani 1 1 d . . . . .
C78 C 0.5851(3) 0.9347(2) 0.6175(2) 0.0750(12) Uani 1 1 d . . . . .
H78 H 0.554255 0.891072 0.598358 0.090 Uiso 1 1 calc R U . . .
C79 C 0.5927(4) 1.0004(3) 0.5852(2) 0.0785(12) Uani 1 1 d . . . . .
H79 H 0.567941 0.999727 0.544622 0.094 Uiso 1 1 calc R U . . .
C80 C 0.6367(3) 1.0665(2) 0.6125(2) 0.0669(10) Uani 1 1 d . . . . .
C81 C 0.6733(3) 1.0653(2) 0.6724(2) 0.0676(11) Uani 1 1 d . . . . .
H81 H 0.703070 1.109289 0.691609 0.081 Uiso 1 1 calc R U . . .
C82 C 0.6669(3) 0.9995(2) 0.7050(2) 0.0664(10) Uani 1 1 d . . . . .
H82 H 0.692536 1.000180 0.745458 0.080 Uiso 1 1 calc R U . . .
C83 C 0.6459(4) 1.1403(3) 0.5786(2) 0.0812(13) Uani 1 1 d . . . . .
C84 C 0.7601(5) 1.1648(4) 0.5810(3) 0.131(2) Uani 1 1 d . . . . .
H84A H 0.797931 1.127715 0.558977 0.196 Uiso 1 1 calc R U . . .
H84B H 0.788863 1.168831 0.622306 0.196 Uiso 1 1 calc R U . . .
H84C H 0.765433 1.213431 0.563137 0.196 Uiso 1 1 calc R U . . .
C85 C 0.5857(5) 1.2033(3) 0.6098(3) 0.1137(19) Uani 1 1 d . . . . .
H85A H 0.615259 1.211972 0.650720 0.171 Uiso 1 1 calc R U . . .
H85B H 0.514157 1.187860 0.609940 0.171 Uiso 1 1 calc R U . . .
H85C H 0.590128 1.249370 0.588418 0.171 Uiso 1 1 calc R U . . .
C86 C 0.6027(5) 1.1308(3) 0.5131(2) 0.1106(19) Uani 1 1 d . . . . .
H86A H 0.616027 1.176502 0.492613 0.166 Uiso 1 1 calc R U . . .
H86B H 0.529097 1.121359 0.511246 0.166 Uiso 1 1 calc R U . . .
H86C H 0.635670 1.088610 0.493953 0.166 Uiso 1 1 calc R U . . .
C87 C 0.8367(3) 0.8744(2) 0.86761(17) 0.0638(10) Uani 1 1 d . . . . .
H87 H 0.762977 0.861783 0.869870 0.077 Uiso 1 1 calc R U . . .
C88 C 0.9085(3) 0.8171(2) 0.89757(18) 0.0677(11) Uani 1 1 d . . . . .
C89 C 0.8804(4) 0.7528(3) 0.9261(2) 0.0857(14) Uani 1 1 d . . . . .
H89 H 0.810617 0.740748 0.928594 0.103 Uiso 1 1 calc R U . . .
C91 C 1.0586(6) 0.7230(3) 0.9466(2) 0.0998(17) Uani 1 1 d . . . . .
H91 H 1.108619 0.690437 0.963120 0.120 Uiso 1 1 calc R U . . .
C90 C 0.9565(6) 0.7070(3) 0.9507(3) 0.1070(18) Uani 1 1 d . . . . .
H90 H 0.937840 0.664003 0.970536 0.128 Uiso 1 1 calc R U . . .
C92 C 1.0900(4) 0.7876(3) 0.9180(2) 0.0835(13) Uani 1 1 d . . . . .
H92 H 1.160009 0.798473 0.915028 0.100 Uiso 1 1 calc R U . . .
C93 C 1.0129(3) 0.8350(2) 0.89400(17) 0.0670(11) Uani 1 1 d . . . . .
C94 C 1.0307(3) 0.9092(2) 0.86311(16) 0.0584(9) Uani 1 1 d . . . . .
H94 H 1.104531 0.921650 0.861442 0.070 Uiso 1 1 calc R U . . .
C95 C 0.8689(3) 0.9513(2) 0.89965(17) 0.0650(10) Uani 1 1 d . . . . .
C96 C 0.8047(4) 1.0010(3) 0.9295(2) 0.0840(13) Uani 1 1 d . . . . .
H96 H 0.734633 0.989074 0.931312 0.101 Uiso 1 1 calc R U . . .
C97 C 0.8471(5) 1.0690(3) 0.9566(2) 0.0927(15) Uani 1 1 d . . . . .
H97 H 0.804972 1.102259 0.976824 0.111 Uiso 1 1 calc R U . . .
C116 C 1.1325(3) 0.7761(2) 0.69479(18) 0.0596(9) Uani 1 1 d . . . . .
H116 H 1.116444 0.779598 0.734825 0.071 Uiso 1 1 calc R U . . .
C115 C 1.1195(3) 0.7065(2) 0.66247(19) 0.0632(10) Uani 1 1 d . . . . .
H115 H 1.095089 0.664523 0.681521 0.076 Uiso 1 1 calc R U . . .
C114 C 1.1419(3) 0.6980(2) 0.60298(18) 0.0586(9) Uani 1 1 d . . . . .
C113 C 1.1769(3) 0.7622(2) 0.5768(2) 0.0715(11) Uani 1 1 d . . . . .
H113 H 1.192557 0.758734 0.536637 0.086 Uiso 1 1 calc R U . . .
C112 C 1.1895(3) 0.8318(2) 0.6088(2) 0.0694(11) Uani 1 1 d . . . . .
H112 H 1.212339 0.874027 0.589478 0.083 Uiso 1 1 calc R U . . .
C111 C 1.1689(3) 0.8400(2) 0.66860(18) 0.0559(9) Uani 1 1 d . . . . .
C110 C 1.1428(3) 1.0149(2) 0.77265(17) 0.0572(9) Uani 1 1 d . . . . .
H110 H 1.096350 1.035121 0.798615 0.069 Uiso 1 1 calc R U . . .
C109 C 1.2356(3) 1.0554(2) 0.76687(18) 0.0597(9) Uani 1 1 d . . . . .
C108 C 1.2613(3) 1.1268(2) 0.7969(2) 0.0738(12) Uani 1 1 d . . . . .
H108 H 1.216430 1.147541 0.823630 0.089 Uiso 1 1 calc R U . . .
C107 C 1.3493(4) 1.1655(3) 0.7877(2) 0.0911(15) Uani 1 1 d . . . . .
H107 H 1.364461 1.212222 0.807972 0.109 Uiso 1 1 calc R U . . .
C106 C 1.4179(4) 1.1346(3) 0.7474(3) 0.0965(16) Uani 1 1 d . . . . .
H106 H 1.478066 1.161495 0.740766 0.116 Uiso 1 1 calc R U . . .
C105 C 1.3971(3) 1.0658(3) 0.7179(2) 0.0842(14) Uani 1 1 d . . . . .
H105 H 1.443875 1.045687 0.692053 0.101 Uiso 1 1 calc R U . . .
C104 C 1.3054(3) 1.0249(2) 0.7263(2) 0.0651(10) Uani 1 1 d . . . . .
C103 C 1.2792(3) 0.9542(2) 0.69603(19) 0.0634(10) Uani 1 1 d . . . . .
H103 H 1.325877 0.933411 0.670431 0.076 Uiso 1 1 calc R U . . .
C102 C 1.1882(3) 0.9141(2) 0.70219(17) 0.0550(9) Uani 1 1 d . . . . .
C101 C 1.1171(2) 0.9465(2) 0.74182(16) 0.0522(9) Uani 1 1 d . . . . .
C100 C 0.9730(3) 0.9701(2) 0.89741(17) 0.0636(10) Uani 1 1 d . . . . .
C99 C 1.0147(4) 1.0376(2) 0.92451(18) 0.0728(11) Uani 1 1 d . . . . .
H99 H 1.084847 1.049308 0.923026 0.087 Uiso 1 1 calc R U . . .
C98 C 0.9510(5) 1.0873(3) 0.9538(2) 0.0912(15) Uani 1 1 d . . . . .
H98 H 0.978121 1.133012 0.971521 0.109 Uiso 1 1 calc R U . . .
C118 C 1.1583(4) 0.6228(3) 0.5042(2) 0.0849(13) Uani 1 1 d . . . . .
H11A H 1.119042 0.661009 0.483073 0.127 Uiso 1 1 calc R U . . .
H11B H 1.144375 0.573921 0.483999 0.127 Uiso 1 1 calc R U . . .
H11C H 1.231208 0.634764 0.504940 0.127 Uiso 1 1 calc R U . . .
C119 C 1.1959(4) 0.5618(3) 0.6024(2) 0.0910(15) Uani 1 1 d . . . . .
H11D H 1.267393 0.578241 0.604849 0.137 Uiso 1 1 calc R U . . .
H11E H 1.188395 0.513184 0.580983 0.137 Uiso 1 1 calc R U . . .
H11F H 1.174492 0.557433 0.642496 0.137 Uiso 1 1 calc R U . . .
C120 C 1.0128(4) 0.5950(3) 0.5662(2) 0.0874(14) Uani 1 1 d . . . . .
H12A H 0.992763 0.591170 0.606651 0.131 Uiso 1 1 calc R U . . .
H12B H 1.004263 0.546094 0.545192 0.131 Uiso 1 1 calc R U . . .
H12C H 0.969812 0.631450 0.545396 0.131 Uiso 1 1 calc R U . . .
C117 C 1.1274(3) 0.6208(2) 0.56856(19) 0.0678(11) Uani 1 1 d . . . . .
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_
_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 C6 117.6(3) . . ?
C2 C1 C7 123.5(3) . . ?
C6 C1 C7 118.6(3) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 C27 126.8(3) . . ?
C3 C2 C27 112.1(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 C34 126.2(3) . . ?
C2 C3 C34 113.0(3) . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C41 123.6(3) . . ?
C5 C4 C41 118.9(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C16 C7 C8 120.0(3) . . ?
C16 C7 C1 117.5(3) . . ?
C8 C7 C1 122.1(3) . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C15 C10 C9 119.0(3) . . ?
C15 C10 C11 119.7(4) . . ?
C9 C10 C11 121.3(4) . . ?
C8 C9 C10 122.5(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C17 118.2(3) . . ?
C7 C8 C17 123.6(3) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 119.2(4) . . ?
C14 C15 C16 122.8(4) . . ?
C10 C15 C16 118.0(3) . . ?
C7 C16 C15 122.3(3) . . ?
C7 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C22 116.4(4) . . ?
C18 C17 C8 121.2(4) . . ?
C22 C17 C8 122.3(4) . . ?
C17 C18 C19 122.1(4) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 116.9(4) . . ?
C19 C20 C23 122.4(4) . . ?
C21 C20 C23 120.7(4) . . ?
C20 C21 C22 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C35 C27 C28 106.0(3) . . ?
C35 C27 C2 105.1(3) . . ?
C28 C27 C2 106.7(3) . . ?
C35 C27 H27 112.8 . . ?
C28 C27 H27 112.8 . . ?
C2 C27 H27 112.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C23 C20 109.1(5) . . ?
C25 C23 C26 109.0(6) . . ?
C20 C23 C26 109.0(4) . . ?
C25 C23 C24 108.5(5) . . ?
C20 C23 C24 113.1(4) . . ?
C26 C23 C24 108.1(6) . . ?
C29 C28 C33 121.1(4) . . ?
C29 C28 C27 126.1(4) . . ?
C33 C28 C27 112.8(4) . . ?
C32 C33 C28 120.2(4) . . ?
C32 C33 C34 126.6(4) . . ?
C28 C33 C34 113.3(4) . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C30 C31 C32 121.6(5) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C33 C34 C40 105.7(3) . . ?
C33 C34 C3 105.0(3) . . ?
C40 C34 C3 106.0(3) . . ?
C33 C34 H34 113.1 . . ?
C40 C34 H34 113.1 . . ?
C3 C34 H34 113.1 . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C35 C40 120.3(4) . . ?
C36 C35 C27 127.3(4) . . ?
C40 C35 C27 112.4(3) . . ?
C38 C39 C40 118.5(5) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C35 C40 C39 120.2(4) . . ?
C35 C40 C34 114.0(3) . . ?
C39 C40 C34 125.9(4) . . ?
C50 C41 C42 119.4(3) . . ?
C50 C41 C4 118.9(3) . . ?
C42 C41 C4 121.3(3) . . ?
C43 C42 C41 117.7(4) . . ?
C43 C42 C51 118.2(3) . . ?
C41 C42 C51 124.1(3) . . ?
C42 C43 C44 123.2(4) . . ?
C42 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C43 C44 C49 118.8(4) . . ?
C43 C44 C45 121.8(4) . . ?
C49 C44 C45 119.4(4) . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C50 117.6(4) . . ?
C44 C49 C48 118.6(4) . . ?
C50 C49 C48 123.7(4) . . ?
C62 C61 C66 117.5(3) . . ?
C62 C61 C67 124.0(3) . . ?
C66 C61 C67 118.5(3) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C57 C54 113.2(4) . . ?
C60 C57 C59 110.1(6) . . ?
C54 C57 C59 108.4(4) . . ?
C60 C57 C58 107.7(6) . . ?
C54 C57 C58 108.9(4) . . ?
C59 C57 C58 108.5(5) . . ?
C55 C56 C51 121.8(4) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C56 C55 C54 122.0(4) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C53 C54 C55 116.6(4) . . ?
C53 C54 C57 122.5(4) . . ?
C55 C54 C57 120.9(4) . . ?
C54 C53 C52 121.2(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C51 C52 C53 122.2(4) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C52 C51 C56 116.2(4) . . ?
C52 C51 C42 120.3(4) . . ?
C56 C51 C42 123.5(4) . . ?
C41 C50 C49 123.2(4) . . ?
C41 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
C61 C62 C63 120.8(3) . . ?
C61 C62 C87 127.1(3) . . ?
C63 C62 C87 112.1(3) . . ?
C64 C63 C62 121.1(3) . . ?
C64 C63 C94 126.2(3) . . ?
C62 C63 C94 112.7(3) . . ?
C63 C64 C65 117.3(3) . . ?
C63 C64 C101 122.7(3) . . ?
C65 C64 C101 119.9(3) . . ?
C66 C65 C64 121.5(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 C61 121.7(3) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C76 C67 C68 118.8(3) . . ?
C76 C67 C61 119.4(3) . . ?
C68 C67 C61 121.4(3) . . ?
C69 C68 C67 118.5(4) . . ?
C69 C68 C77 118.8(3) . . ?
C67 C68 C77 122.7(3) . . ?
C70 C75 C74 117.9(4) . . ?
C70 C75 C76 118.5(4) . . ?
C74 C75 C76 123.6(4) . . ?
C73 C74 C75 121.3(4) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C71 C72 C73 121.3(4) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C72 C71 C70 120.1(4) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C69 C70 C75 118.1(3) . . ?
C69 C70 C71 122.2(4) . . ?
C75 C70 C71 119.7(4) . . ?
C68 C69 C70 123.2(4) . . ?
C68 C69 H69 118.4 . . ?
C70 C69 H69 118.4 . . ?
C67 C76 C75 122.7(4) . . ?
C67 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
C82 C77 C78 117.8(4) . . ?
C82 C77 C68 122.8(4) . . ?
C78 C77 C68 119.4(4) . . ?
C77 C78 C79 121.2(4) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 H78 119.4 . . ?
C80 C79 C78 120.9(4) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C79 118.0(4) . . ?
C81 C80 C83 119.5(4) . . ?
C79 C80 C83 122.5(4) . . ?
C80 C81 C82 121.5(4) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C77 C82 C81 120.6(4) . . ?
C77 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C86 C83 C84 109.0(5) . . ?
C86 C83 C85 108.7(5) . . ?
C84 C83 C85 108.5(5) . . ?
C86 C83 C80 112.2(4) . . ?
C84 C83 C80 109.4(4) . . ?
C85 C83 C80 109.0(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C62 106.1(3) . . ?
C88 C87 C95 104.9(3) . . ?
C62 C87 C95 106.7(3) . . ?
C88 C87 H87 112.8 . . ?
C62 C87 H87 112.8 . . ?
C95 C87 H87 112.8 . . ?
C89 C88 C93 120.2(4) . . ?
C89 C88 C87 127.2(4) . . ?
C93 C88 C87 112.6(4) . . ?
C90 C89 C88 119.2(5) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C90 C91 C92 121.2(5) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 H91 119.4 . . ?
C91 C90 C89 121.2(6) . . ?
C91 C90 H90 119.4 . . ?
C89 C90 H90 119.4 . . ?
C93 C92 C91 117.7(5) . . ?
C93 C92 H92 121.2 . . ?
C91 C92 H92 121.2 . . ?
C92 C93 C88 120.5(4) . . ?
C92 C93 C94 125.9(4) . . ?
C88 C93 C94 113.6(4) . . ?
C93 C94 C100 106.0(3) . . ?
C93 C94 C63 106.3(3) . . ?
C100 C94 C63 105.2(3) . . ?
C93 C94 H94 112.9 . . ?
C100 C94 H94 112.9 . . ?
C63 C94 H94 112.9 . . ?
C100 C95 C96 119.5(4) . . ?
C100 C95 C87 113.9(3) . . ?
C96 C95 C87 126.5(4) . . ?
C95 C96 C97 119.0(5) . . ?
C95 C96 H96 120.5 . . ?
C97 C96 H96 120.5 . . ?
C98 C97 C96 120.8(5) . . ?
C98 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
C111 C116 C115 121.3(4) . . ?
C111 C116 H116 119.3 . . ?
C115 C116 H116 119.3 . . ?
C114 C115 C116 121.8(4) . . ?
C114 C115 H115 119.1 . . ?
C116 C115 H115 119.1 . . ?
C115 C114 C113 116.7(4) . . ?
C115 C114 C117 120.8(4) . . ?
C113 C114 C117 122.5(4) . . ?
C114 C113 C112 121.6(4) . . ?
C114 C113 H113 119.2 . . ?
C112 C113 H113 119.2 . . ?
C111 C112 C113 121.7(4) . . ?
C111 C112 H112 119.2 . . ?
C113 C112 H112 119.2 . . ?
C112 C111 C116 116.8(4) . . ?
C112 C111 C102 120.1(3) . . ?
C116 C111 C102 123.0(4) . . ?
C101 C110 C109 123.4(3) . . ?
C101 C110 H110 118.3 . . ?
C109 C110 H110 118.3 . . ?
C110 C109 C108 123.8(4) . . ?
C110 C109 C104 118.1(3) . . ?
C108 C109 C104 118.0(3) . . ?
C107 C108 C109 121.7(4) . . ?
C107 C108 H108 119.1 . . ?
C109 C108 H108 119.1 . . ?
C108 C107 C106 119.7(4) . . ?
C108 C107 H107 120.2 . . ?
C106 C107 H107 120.2 . . ?
C105 C106 C107 120.7(4) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 H106 119.6 . . ?
C106 C105 C104 120.5(4) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C104 C103 122.7(4) . . ?
C105 C104 C109 119.3(4) . . ?
C103 C104 C109 118.0(3) . . ?
C102 C103 C104 123.8(3) . . ?
C102 C103 H103 118.1 . . ?
C104 C103 H103 118.1 . . ?
C103 C102 C101 117.7(3) . . ?
C103 C102 C111 119.4(3) . . ?
C101 C102 C111 123.0(3) . . ?
C110 C101 C102 119.1(3) . . ?
C110 C101 C64 118.7(3) . . ?
C102 C101 C64 121.9(3) . . ?
C95 C100 C99 121.1(4) . . ?
C95 C100 C94 112.1(3) . . ?
C99 C100 C94 126.8(4) . . ?
C98 C99 C100 119.5(5) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 H99 120.3 . . ?
C97 C98 C99 119.9(5) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C117 C114 112.8(4) . . ?
C118 C117 C120 108.4(4) . . ?
C114 C117 C120 109.8(3) . . ?
C118 C117 C119 108.3(4) . . ?
C114 C117 C119 108.5(3) . . ?
C120 C117 C119 109.1(4) . . ?
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 C2 1.381(5) . ?
C1 C6 1.407(5) . ?
C1 C7 1.503(5) . ?
C2 C3 1.406(5) . ?
C2 C27 1.539(5) . ?
C3 C4 1.391(5) . ?
C3 C34 1.539(5) . ?
C4 C5 1.395(5) . ?
C4 C41 1.490(5) . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C16 1.370(5) . ?
C7 C8 1.430(5) . ?
C13 C14 1.363(6) . ?
C13 C12 1.402(7) . ?
C13 H13 0.9300 . ?
C12 C11 1.366(6) . ?
C12 H12 0.9300 . ?
C11 C10 1.419(5) . ?
C11 H11 0.9300 . ?
C10 C15 1.413(5) . ?
C10 C9 1.417(5) . ?
C9 C8 1.381(5) . ?
C9 H9 0.9300 . ?
C8 C17 1.483(5) . ?
C14 C15 1.402(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.420(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(6) . ?
C17 C22 1.394(5) . ?
C18 C19 1.393(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(6) . ?
C20 C23 1.532(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C27 C35 1.525(6) . ?
C27 C28 1.533(6) . ?
C27 H27 0.9800 . ?
C26 C23 1.532(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 C23 1.528(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 C23 1.533(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 C29 1.368(6) . ?
C28 C33 1.395(6) . ?
C33 C32 1.382(6) . ?
C33 C34 1.517(6) . ?
C32 C31 1.387(8) . ?
C32 H32 0.9300 . ?
C31 C30 1.362(8) . ?
C31 H31 0.9300 . ?
C30 C29 1.395(8) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C34 C40 1.525(6) . ?
C34 H34 0.9800 . ?
C38 C37 1.355(7) . ?
C38 C39 1.401(6) . ?
C38 H38 0.9300 . ?
C37 C36 1.398(7) . ?
C37 H37 0.9300 . ?
C36 C35 1.375(6) . ?
C36 H36 0.9300 . ?
C35 C40 1.389(6) . ?
C39 C40 1.402(6) . ?
C39 H39 0.9300 . ?
C41 C50 1.362(5) . ?
C41 C42 1.434(5) . ?
C42 C43 1.376(5) . ?
C42 C51 1.478(5) . ?
C43 C44 1.408(6) . ?
C43 H43 0.9300 . ?
C44 C49 1.409(6) . ?
C44 C45 1.428(6) . ?
C46 C45 1.358(8) . ?
C46 C47 1.389(8) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
C47 C48 1.366(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.417(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.413(5) . ?
C61 C62 1.387(5) . ?
C61 C66 1.389(5) . ?
C61 C67 1.505(5) . ?
C60 C57 1.518(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C59 C57 1.538(8) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58 C57 1.541(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 C54 1.527(6) . ?
C56 C55 1.373(6) . ?
C56 C51 1.389(5) . ?
C56 H56 0.9300 . ?
C55 C54 1.385(6) . ?
C55 H55 0.9300 . ?
C54 C53 1.376(6) . ?
C53 C52 1.391(6) . ?
C53 H53 0.9300 . ?
C52 C51 1.374(6) . ?
C52 H52 0.9300 . ?
C50 H50 0.9300 . ?
C62 C63 1.413(5) . ?
C62 C87 1.527(5) . ?
C63 C64 1.377(5) . ?
C63 C94 1.534(5) . ?
C64 C65 1.405(5) . ?
C64 C101 1.494(4) . ?
C65 C66 1.373(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C76 1.364(5) . ?
C67 C68 1.430(5) . ?
C68 C69 1.376(5) . ?
C68 C77 1.492(5) . ?
C75 C70 1.409(5) . ?
C75 C74 1.410(6) . ?
C75 C76 1.416(5) . ?
C74 C73 1.368(6) . ?
C74 H74 0.9300 . ?
C73 C72 1.392(7) . ?
C73 H73 0.9300 . ?
C72 C71 1.346(7) . ?
C72 H72 0.9300 . ?
C71 C70 1.417(5) . ?
C71 H71 0.9300 . ?
C70 C69 1.402(6) . ?
C69 H69 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.383(5) . ?
C77 C78 1.387(6) . ?
C78 C79 1.391(6) . ?
C78 H78 0.9300 . ?
C79 C80 1.381(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.375(6) . ?
C80 C83 1.534(6) . ?
C81 C82 1.395(6) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C86 1.515(7) . ?
C83 C84 1.528(7) . ?
C83 C85 1.534(7) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.512(6) . ?
C87 C95 1.535(6) . ?
C87 H87 0.9800 . ?
C88 C89 1.377(6) . ?
C88 C93 1.391(6) . ?
C89 C90 1.369(8) . ?
C89 H89 0.9300 . ?
C91 C90 1.356(8) . ?
C91 C92 1.396(7) . ?
C91 H91 0.9300 . ?
C90 H90 0.9300 . ?
C92 C93 1.390(6) . ?
C92 H92 0.9300 . ?
C93 C94 1.522(6) . ?
C94 C100 1.524(5) . ?
C94 H94 0.9800 . ?
C95 C100 1.387(6) . ?
C95 C96 1.395(6) . ?
C96 C97 1.400(7) . ?
C96 H96 0.9300 . ?
C97 C98 1.383(7) . ?
C97 H97 0.9300 . ?
C116 C111 1.382(5) . ?
C116 C115 1.392(5) . ?
C116 H116 0.9300 . ?
C115 C114 1.379(5) . ?
C115 H115 0.9300 . ?
C114 C113 1.380(6) . ?
C114 C117 1.529(5) . ?
C113 C112 1.390(6) . ?
C113 H113 0.9300 . ?
C112 C111 1.378(5) . ?
C112 H112 0.9300 . ?
C111 C102 1.481(5) . ?
C110 C101 1.379(5) . ?
C110 C109 1.405(5) . ?
C110 H110 0.9300 . ?
C109 C108 1.417(5) . ?
C109 C104 1.420(5) . ?
C108 C107 1.352(6) . ?
C108 H108 0.9300 . ?
C107 C106 1.409(7) . ?
C107 H107 0.9300 . ?
C106 C105 1.362(6) . ?
C106 H106 0.9300 . ?
C105 C104 1.408(5) . ?
C105 H105 0.9300 . ?
C104 C103 1.410(5) . ?
C103 C102 1.383(5) . ?
C103 H103 0.9300 . ?
C102 C101 1.430(5) . ?
C100 C99 1.387(6) . ?
C99 C98 1.385(6) . ?
C99 H99 0.9300 . ?
C98 H98 0.9300 . ?
C118 C117 1.518(6) . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?
C119 C117 1.547(6) . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C120 C117 1.539(6) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
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
C6 C1 C2 C3 3.2(5) . . . . ?
C7 C1 C2 C3 -170.5(3) . . . . ?
C6 C1 C2 C27 -177.5(4) . . . . ?
C7 C1 C2 C27 8.8(6) . . . . ?
C1 C2 C3 C4 -5.4(6) . . . . ?
C27 C2 C3 C4 175.2(3) . . . . ?
C1 C2 C3 C34 174.3(3) . . . . ?
C27 C2 C3 C34 -5.1(4) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C34 C3 C4 C5 -176.6(3) . . . . ?
C2 C3 C4 C41 -173.0(3) . . . . ?
C34 C3 C4 C41 7.3(6) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C41 C4 C5 C6 177.5(3) . . . . ?
C4 C5 C6 C1 -3.4(6) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C7 C1 C6 C5 175.2(3) . . . . ?
C2 C1 C7 C16 48.2(5) . . . . ?
C6 C1 C7 C16 -125.4(4) . . . . ?
C2 C1 C7 C8 -138.8(4) . . . . ?
C6 C1 C7 C8 47.6(5) . . . . ?
C14 C13 C12 C11 0.1(8) . . . . ?
C13 C12 C11 C10 -0.6(8) . . . . ?
C12 C11 C10 C15 0.5(7) . . . . ?
C12 C11 C10 C9 -178.6(4) . . . . ?
C15 C10 C9 C8 -0.6(6) . . . . ?
C11 C10 C9 C8 178.5(4) . . . . ?
C10 C9 C8 C7 -1.1(6) . . . . ?
C10 C9 C8 C17 179.9(4) . . . . ?
C16 C7 C8 C9 1.8(5) . . . . ?
C1 C7 C8 C9 -170.9(3) . . . . ?
C16 C7 C8 C17 -179.2(4) . . . . ?
C1 C7 C8 C17 8.0(6) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C10 -0.6(7) . . . . ?
C13 C14 C15 C16 176.9(4) . . . . ?
C9 C10 C15 C14 179.3(4) . . . . ?
C11 C10 C15 C14 0.1(6) . . . . ?
C9 C10 C15 C16 1.6(6) . . . . ?
C11 C10 C15 C16 -177.5(4) . . . . ?
C8 C7 C16 C15 -0.9(6) . . . . ?
C1 C7 C16 C15 172.2(3) . . . . ?
C14 C15 C16 C7 -178.4(4) . . . . ?
C10 C15 C16 C7 -0.9(6) . . . . ?
C9 C8 C17 C18 44.5(5) . . . . ?
C7 C8 C17 C18 -134.5(4) . . . . ?
C9 C8 C17 C22 -134.3(4) . . . . ?
C7 C8 C17 C22 46.7(5) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C8 C17 C18 C19 -178.4(4) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C18 C19 C20 C23 -179.5(4) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C23 C20 C21 C22 178.6(4) . . . . ?
C20 C21 C22 C17 1.5(6) . . . . ?
C18 C17 C22 C21 -1.3(6) . . . . ?
C8 C17 C22 C21 177.6(3) . . . . ?
C1 C2 C27 C35 -119.3(4) . . . . ?
C3 C2 C27 C35 60.0(4) . . . . ?
C1 C2 C27 C28 128.4(4) . . . . ?
C3 C2 C27 C28 -52.3(4) . . . . ?
C19 C20 C23 C25 -124.6(6) . . . . ?
C21 C20 C23 C25 56.0(6) . . . . ?
C19 C20 C23 C26 116.5(6) . . . . ?
C21 C20 C23 C26 -62.9(6) . . . . ?
C19 C20 C23 C24 -3.8(8) . . . . ?
C21 C20 C23 C24 176.8(5) . . . . ?
C35 C27 C28 C29 124.3(4) . . . . ?
C2 C27 C28 C29 -124.0(4) . . . . ?
C35 C27 C28 C33 -55.2(4) . . . . ?
C2 C27 C28 C33 56.4(4) . . . . ?
C29 C28 C33 C32 -0.2(6) . . . . ?
C27 C28 C33 C32 179.3(4) . . . . ?
C29 C28 C33 C34 179.4(4) . . . . ?
C27 C28 C33 C34 -1.1(5) . . . . ?
C28 C33 C32 C31 0.0(7) . . . . ?
C34 C33 C32 C31 -179.5(4) . . . . ?
C33 C32 C31 C30 0.5(8) . . . . ?
C32 C31 C30 C29 -0.8(9) . . . . ?
C33 C28 C29 C30 -0.1(7) . . . . ?
C27 C28 C29 C30 -179.5(4) . . . . ?
C31 C30 C29 C28 0.5(8) . . . . ?
C32 C33 C34 C40 -124.6(4) . . . . ?
C28 C33 C34 C40 55.9(4) . . . . ?
C32 C33 C34 C3 123.5(4) . . . . ?
C28 C33 C34 C3 -56.0(4) . . . . ?
C4 C3 C34 C33 -120.6(4) . . . . ?
C2 C3 C34 C33 59.7(4) . . . . ?
C4 C3 C34 C40 127.8(4) . . . . ?
C2 C3 C34 C40 -51.9(4) . . . . ?
C39 C38 C37 C36 0.8(8) . . . . ?
C38 C37 C36 C35 -1.4(7) . . . . ?
C37 C36 C35 C40 1.7(6) . . . . ?
C37 C36 C35 C27 -178.2(4) . . . . ?
C28 C27 C35 C36 -124.0(4) . . . . ?
C2 C27 C35 C36 123.3(4) . . . . ?
C28 C27 C35 C40 56.1(4) . . . . ?
C2 C27 C35 C40 -56.7(4) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C36 C35 C40 C39 -1.5(6) . . . . ?
C27 C35 C40 C39 178.5(4) . . . . ?
C36 C35 C40 C34 179.1(4) . . . . ?
C27 C35 C40 C34 -0.9(5) . . . . ?
C38 C39 C40 C35 0.9(6) . . . . ?
C38 C39 C40 C34 -179.8(4) . . . . ?
C33 C34 C40 C35 -55.1(4) . . . . ?
C3 C34 C40 C35 56.0(4) . . . . ?
C33 C34 C40 C39 125.5(4) . . . . ?
C3 C34 C40 C39 -123.4(4) . . . . ?
C3 C4 C41 C50 50.8(5) . . . . ?
C5 C4 C41 C50 -125.3(4) . . . . ?
C3 C4 C41 C42 -135.5(4) . . . . ?
C5 C4 C41 C42 48.5(5) . . . . ?
C50 C41 C42 C43 1.9(6) . . . . ?
C4 C41 C42 C43 -171.9(4) . . . . ?
C50 C41 C42 C51 -179.3(4) . . . . ?
C4 C41 C42 C51 7.0(6) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C51 C42 C43 C44 -179.5(4) . . . . ?
C42 C43 C44 C49 -0.5(7) . . . . ?
C42 C43 C44 C45 176.6(5) . . . . ?
C47 C46 C45 C44 -1.7(10) . . . . ?
C43 C44 C45 C46 -176.2(6) . . . . ?
C49 C44 C45 C46 0.9(9) . . . . ?
C45 C46 C47 C48 1.2(11) . . . . ?
C46 C47 C48 C49 0.2(9) . . . . ?
C43 C44 C49 C50 0.2(7) . . . . ?
C45 C44 C49 C50 -177.0(5) . . . . ?
C43 C44 C49 C48 177.6(4) . . . . ?
C45 C44 C49 C48 0.4(7) . . . . ?
C47 C48 C49 C44 -1.0(7) . . . . ?
C47 C48 C49 C50 176.3(5) . . . . ?
C51 C56 C55 C54 -0.5(6) . . . . ?
C56 C55 C54 C53 1.7(6) . . . . ?
C56 C55 C54 C57 -178.7(4) . . . . ?
C60 C57 C54 C53 -0.3(7) . . . . ?
C59 C57 C54 C53 -122.7(5) . . . . ?
C58 C57 C54 C53 119.4(5) . . . . ?
C60 C57 C54 C55 -179.9(5) . . . . ?
C59 C57 C54 C55 57.7(6) . . . . ?
C58 C57 C54 C55 -60.2(6) . . . . ?
C55 C54 C53 C52 -1.7(6) . . . . ?
C57 C54 C53 C52 178.7(4) . . . . ?
C54 C53 C52 C51 0.6(7) . . . . ?
C53 C52 C51 C56 0.6(6) . . . . ?
C53 C52 C51 C42 -177.5(4) . . . . ?
C55 C56 C51 C52 -0.6(6) . . . . ?
C55 C56 C51 C42 177.4(4) . . . . ?
C43 C42 C51 C52 46.4(6) . . . . ?
C41 C42 C51 C52 -132.4(4) . . . . ?
C43 C42 C51 C56 -131.5(4) . . . . ?
C41 C42 C51 C56 49.7(6) . . . . ?
C42 C41 C50 C49 -2.2(6) . . . . ?
C4 C41 C50 C49 171.7(4) . . . . ?
C44 C49 C50 C41 1.1(6) . . . . ?
C48 C49 C50 C41 -176.1(4) . . . . ?
C66 C61 C62 C63 -2.9(5) . . . . ?
C67 C61 C62 C63 174.5(3) . . . . ?
C66 C61 C62 C87 177.7(4) . . . . ?
C67 C61 C62 C87 -4.9(6) . . . . ?
C61 C62 C63 C64 5.2(6) . . . . ?
C87 C62 C63 C64 -175.3(3) . . . . ?
C61 C62 C63 C94 -174.8(3) . . . . ?
C87 C62 C63 C94 4.7(4) . . . . ?
C62 C63 C64 C65 -4.0(5) . . . . ?
C94 C63 C64 C65 176.0(3) . . . . ?
C62 C63 C64 C101 171.7(3) . . . . ?
C94 C63 C64 C101 -8.3(6) . . . . ?
C63 C64 C65 C66 0.8(6) . . . . ?
C101 C64 C65 C66 -175.0(3) . . . . ?
C64 C65 C66 C61 1.4(6) . . . . ?
C62 C61 C66 C65 -0.3(6) . . . . ?
C67 C61 C66 C65 -177.8(3) . . . . ?
C62 C61 C67 C76 -53.1(5) . . . . ?
C66 C61 C67 C76 124.2(4) . . . . ?
C62 C61 C67 C68 134.0(4) . . . . ?
C66 C61 C67 C68 -48.7(5) . . . . ?
C76 C67 C68 C69 -2.8(6) . . . . ?
C61 C67 C68 C69 170.2(4) . . . . ?
C76 C67 C68 C77 178.0(4) . . . . ?
C61 C67 C68 C77 -9.0(6) . . . . ?
C70 C75 C74 C73 0.3(7) . . . . ?
C76 C75 C74 C73 -176.2(4) . . . . ?
C75 C74 C73 C72 0.5(8) . . . . ?
C74 C73 C72 C71 -1.9(9) . . . . ?
C73 C72 C71 C70 2.4(9) . . . . ?
C74 C75 C70 C69 179.9(4) . . . . ?
C76 C75 C70 C69 -3.5(6) . . . . ?
C74 C75 C70 C71 0.2(6) . . . . ?
C76 C75 C70 C71 176.9(4) . . . . ?
C72 C71 C70 C69 178.8(5) . . . . ?
C72 C71 C70 C75 -1.6(8) . . . . ?
C67 C68 C69 C70 0.7(7) . . . . ?
C77 C68 C69 C70 179.9(4) . . . . ?
C75 C70 C69 C68 2.5(7) . . . . ?
C71 C70 C69 C68 -177.9(5) . . . . ?
C68 C67 C76 C75 1.7(6) . . . . ?
C61 C67 C76 C75 -171.4(3) . . . . ?
C70 C75 C76 C67 1.4(6) . . . . ?
C74 C75 C76 C67 177.9(4) . . . . ?
C69 C68 C77 C82 132.3(4) . . . . ?
C67 C68 C77 C82 -48.5(6) . . . . ?
C69 C68 C77 C78 -45.3(5) . . . . ?
C67 C68 C77 C78 133.9(4) . . . . ?
C82 C77 C78 C79 0.8(6) . . . . ?
C68 C77 C78 C79 178.5(4) . . . . ?
C77 C78 C79 C80 -1.0(7) . . . . ?
C78 C79 C80 C81 0.5(7) . . . . ?
C78 C79 C80 C83 -179.6(4) . . . . ?
C79 C80 C81 C82 0.1(6) . . . . ?
C83 C80 C81 C82 -179.8(4) . . . . ?
C78 C77 C82 C81 -0.2(6) . . . . ?
C68 C77 C82 C81 -177.8(3) . . . . ?
C80 C81 C82 C77 -0.3(6) . . . . ?
C81 C80 C83 C86 179.4(4) . . . . ?
C79 C80 C83 C86 -0.5(7) . . . . ?
C81 C80 C83 C84 58.3(6) . . . . ?
C79 C80 C83 C84 -121.6(5) . . . . ?
C81 C80 C83 C85 -60.2(6) . . . . ?
C79 C80 C83 C85 119.9(5) . . . . ?
C61 C62 C87 C88 120.1(4) . . . . ?
C63 C62 C87 C88 -59.3(4) . . . . ?
C61 C62 C87 C95 -128.5(4) . . . . ?
C63 C62 C87 C95 52.1(4) . . . . ?
C62 C87 C88 C89 -124.2(4) . . . . ?
C95 C87 C88 C89 123.0(4) . . . . ?
C62 C87 C88 C93 55.6(4) . . . . ?
C95 C87 C88 C93 -57.1(4) . . . . ?
C93 C88 C89 C90 -0.1(7) . . . . ?
C87 C88 C89 C90 179.8(4) . . . . ?
C92 C91 C90 C89 1.0(9) . . . . ?
C88 C89 C90 C91 -1.1(8) . . . . ?
C90 C91 C92 C93 0.2(8) . . . . ?
C91 C92 C93 C88 -1.4(6) . . . . ?
C91 C92 C93 C94 177.8(4) . . . . ?
C89 C88 C93 C92 1.4(6) . . . . ?
C87 C88 C93 C92 -178.5(4) . . . . ?
C89 C88 C93 C94 -177.9(4) . . . . ?
C87 C88 C93 C94 2.2(5) . . . . ?
C92 C93 C94 C100 -124.3(4) . . . . ?
C88 C93 C94 C100 55.0(4) . . . . ?
C92 C93 C94 C63 124.1(4) . . . . ?
C88 C93 C94 C63 -56.6(4) . . . . ?
C64 C63 C94 C93 -127.9(4) . . . . ?
C62 C63 C94 C93 52.1(4) . . . . ?
C64 C63 C94 C100 119.9(4) . . . . ?
C62 C63 C94 C100 -60.1(4) . . . . ?
C88 C87 C95 C100 56.4(4) . . . . ?
C62 C87 C95 C100 -55.9(4) . . . . ?
C88 C87 C95 C96 -123.4(4) . . . . ?
C62 C87 C95 C96 124.3(4) . . . . ?
C100 C95 C96 C97 -0.1(7) . . . . ?
C87 C95 C96 C97 179.7(4) . . . . ?
C95 C96 C97 C98 0.4(8) . . . . ?
C111 C116 C115 C114 -0.2(6) . . . . ?
C116 C115 C114 C113 -0.6(6) . . . . ?
C116 C115 C114 C117 179.7(4) . . . . ?
C115 C114 C113 C112 0.3(6) . . . . ?
C117 C114 C113 C112 179.9(4) . . . . ?
C114 C113 C112 C111 0.9(7) . . . . ?
C113 C112 C111 C116 -1.6(6) . . . . ?
C113 C112 C111 C102 176.9(4) . . . . ?
C115 C116 C111 C112 1.3(6) . . . . ?
C115 C116 C111 C102 -177.2(3) . . . . ?
C101 C110 C109 C108 178.0(4) . . . . ?
C101 C110 C109 C104 1.2(6) . . . . ?
C110 C109 C108 C107 -176.8(4) . . . . ?
C104 C109 C108 C107 0.0(7) . . . . ?
C109 C108 C107 C106 0.0(8) . . . . ?
C108 C107 C106 C105 -0.7(9) . . . . ?
C107 C106 C105 C104 1.3(8) . . . . ?
C106 C105 C104 C103 178.7(5) . . . . ?
C106 C105 C104 C109 -1.3(7) . . . . ?
C110 C109 C104 C105 177.6(4) . . . . ?
C108 C109 C104 C105 0.6(6) . . . . ?
C110 C109 C104 C103 -2.4(6) . . . . ?
C108 C109 C104 C103 -179.4(4) . . . . ?
C105 C104 C103 C102 -178.0(4) . . . . ?
C109 C104 C103 C102 2.0(6) . . . . ?
C104 C103 C102 C101 -0.2(6) . . . . ?
C104 C103 C102 C111 -179.5(4) . . . . ?
C112 C111 C102 C103 -43.8(5) . . . . ?
C116 C111 C102 C103 134.6(4) . . . . ?
C112 C111 C102 C101 136.9(4) . . . . ?
C116 C111 C102 C101 -44.7(5) . . . . ?
C109 C110 C101 C102 0.7(6) . . . . ?
C109 C110 C101 C64 -173.1(4) . . . . ?
C103 C102 C101 C110 -1.1(5) . . . . ?
C111 C102 C101 C110 178.2(4) . . . . ?
C103 C102 C101 C64 172.4(4) . . . . ?
C111 C102 C101 C64 -8.3(6) . . . . ?
C63 C64 C101 C110 -53.2(5) . . . . ?
C65 C64 C101 C110 122.4(4) . . . . ?
C63 C64 C101 C102 133.3(4) . . . . ?
C65 C64 C101 C102 -51.1(5) . . . . ?
C96 C95 C100 C99 0.2(6) . . . . ?
C87 C95 C100 C99 -179.6(4) . . . . ?
C96 C95 C100 C94 179.9(4) . . . . ?
C87 C95 C100 C94 0.1(5) . . . . ?
C93 C94 C100 C95 -55.5(4) . . . . ?
C63 C94 C100 C95 56.9(4) . . . . ?
C93 C94 C100 C99 124.2(4) . . . . ?
C63 C94 C100 C99 -123.4(4) . . . . ?
C95 C100 C99 C98 -0.7(6) . . . . ?
C94 C100 C99 C98 179.6(4) . . . . ?
C96 C97 C98 C99 -0.9(8) . . . . ?
C100 C99 C98 C97 1.0(7) . . . . ?
C115 C114 C117 C118 -178.8(4) . . . . ?
C113 C114 C117 C118 1.6(6) . . . . ?
C115 C114 C117 C120 60.3(5) . . . . ?
C113 C114 C117 C120 -119.3(4) . . . . ?
C115 C114 C117 C119 -58.8(5) . . . . ?
C113 C114 C117 C119 121.6(5) . . . . ?
loop_
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_cod_related_entry_code
1 PubChem 168307336
