#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/10/7241043.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_7241043
loop_
_publ_author_name
'Courté, Marc'
'Ye, Jun'
'Jiang, Hui'
'Ganguly, Rakesh'
'Tang, Shasha'
'Kloc, Christian'
'Fichou, Denis'
_publ_section_title
;
 Tuning the π-π overlap and charge transport in single crystals of an
 organic semiconductor via solvation and polymorphism.
;
_journal_issue                   35
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19855
_journal_page_last               19863
_journal_paper_doi               10.1039/d0cp03109g
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C34 H24 O2'
_chemical_formula_weight         464.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.556(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0678(6)
_cell_length_b                   16.401(2)
_cell_length_c                   11.9151(11)
_cell_measurement_reflns_used    1496
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.7560
_cell_measurement_theta_min      2.5418
_cell_volume                     1172.6(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details
;

Flack x determined using 571 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_coef       0.033(10)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     1964
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0698
_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)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                2290
_reflns_number_total             3687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp03109g1.cif
_cod_data_source_block           fichou1m
_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 7241040--7241044.cif.
;
_cod_database_code               7241043
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.1487(13) 0.8671(6) 0.3625(6) 0.0219(15) Uani d U P D 0.854(3) A 1
C C2 0.9577(13) 0.8230(6) 0.3504(7) 0.0208(18) Uani d U P D 0.854(3) A 1
H H2 0.913556 0.798582 0.415857 0.025 Uiso calc U P R 0.854(3) A 1
C C3 0.8199(12) 0.8117(6) 0.2434(6) 0.0210(15) Uani d U P D 0.854(3) A 1
C C4 0.9055(12) 0.8501(6) 0.1499(6) 0.0223(17) Uani d U P D 0.854(3) A 1
H H4 0.824519 0.844454 0.075718 0.027 Uiso calc U P R 0.854(3) A 1
C C5 1.0961(12) 0.8938(6) 0.1636(6) 0.0213(16) Uani d U P D 0.854(3) A 1
O O1 1.2183(9) 0.9058(4) 0.2714(5) 0.0241(14) Uani d U P D 0.854(3) A 1
O O2 0.2290(9) 0.6701(4) 0.1996(4) 0.0237(13) Uani d U P D 0.854(3) A 1
C C6 0.3512(14) 0.6830(6) 0.3075(7) 0.0199(17) Uani d U P D 0.854(3) A 1
C C7 0.5357(12) 0.7262(6) 0.3227(6) 0.0197(15) Uani d U P D 0.854(3) A 1
H H7 0.613925 0.731544 0.397575 0.024 Uiso calc U P R 0.854(3) A 1
C C8 0.6259(14) 0.7661(6) 0.2305(7) 0.0198(16) Uani d U P D 0.854(3) A 1
C C9 0.4886(12) 0.7542(6) 0.1206(6) 0.0214(17) Uani d U P D 0.854(3) A 1
H H9 0.533426 0.778383 0.05511 0.026 Uiso calc U P R 0.854(3) A 1
C C10 0.3022(14) 0.7105(6) 0.1094(7) 0.0205(17) Uani d U P D 0.854(3) A 1
C C11 1.3077(14) 0.8777(6) 0.4661(7) 0.0206(17) Uani d U P D 0.854(3) A 1
C C12 1.2621(14) 0.8500(7) 0.5709(7) 0.0294(19) Uani d U P D 0.854(3) A 1
H H12 1.121655 0.825534 0.575303 0.035 Uiso calc U P R 0.854(3) A 1
C C13 1.4138(14) 0.8570(8) 0.6678(8) 0.033(2) Uani d U P D 0.854(3) A 1
H H13 1.376086 0.838649 0.738155 0.04 Uiso calc U P R 0.854(3) A 1
C C14 1.6202(13) 0.8905(7) 0.6639(7) 0.032(2) Uani d U P D 0.854(3) A 1
H H14 1.728734 0.892804 0.730094 0.038 Uiso calc U P R 0.854(3) A 1
C C15 1.6663(15) 0.9204(8) 0.5624(7) 0.031(2) Uani d U P D 0.854(3) A 1
H H15 1.805639 0.946144 0.559676 0.037 Uiso calc U P R 0.854(3) A 1
C C16 1.5144(13) 0.9140(7) 0.4636(7) 0.0280(18) Uani d U P D 0.854(3) A 1
H H16 1.551353 0.934344 0.394091 0.034 Uiso calc U P R 0.854(3) A 1
C C17 1.2093(14) 0.9318(7) 0.0752(7) 0.0234(18) Uani d U P D 0.854(3) A 1
C C18 1.4237(14) 0.9620(6) 0.0995(7) 0.0280(18) Uani d U P D 0.854(3) A 1
H H18 1.499167 0.95965 0.175251 0.034 Uiso calc U P R 0.854(3) A 1
C C19 1.5320(17) 0.9961(7) 0.0148(8) 0.031(2) Uani d U P D 0.854(3) A 1
H H19 1.680084 1.016111 0.032258 0.037 Uiso calc U P R 0.854(3) A 1
C C20 1.4194(15) 1.0001(7) -0.0943(7) 0.033(2) Uani d U P D 0.854(3) A 1
H H20 1.491095 1.023332 -0.152391 0.04 Uiso calc U P R 0.854(3) A 1
C C21 1.2078(15) 0.9714(7) -0.1207(7) 0.033(2) Uani d U P D 0.854(3) A 1
H H21 1.132146 0.975609 -0.196251 0.04 Uiso calc U P R 0.854(3) A 1
C C22 1.1030(14) 0.9363(7) -0.0377(6) 0.0285(19) Uani d U P D 0.854(3) A 1
H H22 0.956849 0.914909 -0.057102 0.034 Uiso calc U P R 0.854(3) A 1
C C23 0.2398(13) 0.6448(6) 0.3956(6) 0.0196(15) Uani d U P D 0.854(3) A 1
C C24 0.3463(15) 0.6400(7) 0.5085(7) 0.0257(19) Uani d U P D 0.854(3) A 1
H H24 0.494661 0.659376 0.527358 0.031 Uiso calc U P R 0.854(3) A 1
C C25 0.2375(15) 0.6071(7) 0.5932(7) 0.0290(18) Uani d U P D 0.854(3) A 1
H H25 0.310666 0.605359 0.669397 0.035 Uiso calc U P R 0.854(3) A 1
C C26 0.0190(15) 0.5765(7) 0.5658(8) 0.030(2) Uani d U P D 0.854(3) A 1
H H26 -0.056631 0.554289 0.623132 0.036 Uiso calc U P R 0.854(3) A 1
C C27 -0.0848(14) 0.5793(6) 0.4527(7) 0.0268(18) Uani d U P D 0.854(3) A 1
H H27 -0.230119 0.557325 0.432585 0.032 Uiso calc U P R 0.854(3) A 1
C C28 0.0235(13) 0.6141(6) 0.3702(7) 0.0210(17) Uani d U P D 0.854(3) A 1
H H28 -0.051237 0.617148 0.294368 0.025 Uiso calc U P R 0.854(3) A 1
C C29 0.1391(13) 0.7006(6) 0.0037(7) 0.0222(16) Uani d U P D 0.854(3) A 1
C C30 -0.0686(14) 0.6655(7) 0.0078(7) 0.0237(19) Uani d U P D 0.854(3) A 1
H H30 -0.103999 0.645489 0.077782 0.028 Uiso calc U P R 0.854(3) A 1
C C31 -0.2252(14) 0.6595(7) -0.0905(7) 0.0282(19) Uani d U P D 0.854(3) A 1
H H31 -0.36582 0.635047 -0.086754 0.034 Uiso calc U P R 0.854(3) A 1
C C32 -0.1782(14) 0.6884(7) -0.1920(7) 0.030(2) Uani d U P D 0.854(3) A 1
H H32 -0.285379 0.684417 -0.258512 0.036 Uiso calc U P R 0.854(3) A 1
C C33 0.0301(14) 0.7241(7) -0.1965(7) 0.035(2) Uani d U P D 0.854(3) A 1
H H33 0.064999 0.744208 -0.26653 0.042 Uiso calc U P R 0.854(3) A 1
C C34 0.1851(16) 0.7301(8) -0.0993(7) 0.030(2) Uani d U P D 0.854(3) A 1
H H34 0.325381 0.754856 -0.103136 0.036 Uiso calc U P R 0.854(3) A 1
C C101 1.208(4) 0.899(2) 0.2303(16) 0.023(3) Uani d U P DG 0.146(3) A 2
C C102 1.016(5) 0.851(2) 0.2179(16) 0.023(3) Uani d U P DG 0.146(3) A 2
H H102 0.929587 0.844713 0.145174 0.027 Uiso calc U P R 0.146(3) A 2
C C103 0.950(4) 0.814(2) 0.312(2) 0.021(3) Uani d U P DG 0.146(3) A 2
C C104 1.076(5) 0.823(2) 0.4185(18) 0.023(4) Uani d U P DG 0.146(3) A 2
H H104 1.031439 0.797548 0.48283 0.028 Uiso calc U P R 0.146(3) A 2
C C105 1.268(4) 0.871(2) 0.4309(16) 0.024(3) Uani d U P DG 0.146(3) A 2
O O1A 1.334(4) 0.9085(17) 0.3368(19) 0.025(3) Uani d U P DG 0.146(3) A 2
O O2A 0.344(6) 0.671(2) 0.263(2) 0.020(3) Uani d U P D 0.146(3) A 2
C C106 0.415(6) 0.713(3) 0.171(2) 0.021(3) Uani d U P D 0.146(3) A 2
C C107 0.604(7) 0.753(3) 0.186(3) 0.019(3) Uani d U P D 0.146(3) A 2
H H107 0.655291 0.773949 0.120215 0.022 Uiso calc U P R 0.146(3) A 2
C C108 0.744(5) 0.770(3) 0.295(3) 0.022(3) Uani d U P D 0.146(3) A 2
C C109 0.642(6) 0.732(3) 0.387(3) 0.022(4) Uani d U P D 0.146(3) A 2
H H109 0.704962 0.743229 0.463748 0.026 Uiso calc U P R 0.146(3) A 2
C C110 0.468(6) 0.684(3) 0.368(2) 0.023(3) Uani d U P D 0.146(3) A 2
C C111 1.324(6) 0.933(3) 0.144(3) 0.025(3) Uani d U P D 0.146(3) A 2
C C112 1.214(8) 0.936(4) 0.032(3) 0.027(3) Uani d U P D 0.146(3) A 2
H H112 1.06626 0.916284 0.013781 0.032 Uiso calc U P R 0.146(3) A 2
C C113 1.323(7) 0.968(3) -0.049(3) 0.029(3) Uani d U P D 0.146(3) A 2
H H113 1.252287 0.965256 -0.125872 0.035 Uiso calc U P R 0.146(3) A 2
C C114 1.530(8) 1.004(4) -0.028(4) 0.029(4) Uani d U P D 0.146(3) A 2
H H114 1.592434 1.031691 -0.085059 0.035 Uiso calc U P R 0.146(3) A 2
C C115 1.645(6) 0.997(3) 0.082(3) 0.029(4) Uani d U P D 0.146(3) A 2
H H115 1.797265 1.011894 0.096436 0.035 Uiso calc U P R 0.146(3) A 2
C C116 1.538(6) 0.968(3) 0.171(3) 0.028(4) Uani d U P D 0.146(3) A 2
H H116 1.608573 0.971681 0.247346 0.033 Uiso calc U P R 0.146(3) A 2
C C117 1.432(5) 0.877(3) 0.535(2) 0.028(3) Uani d U P DG 0.146(3) A 2
C C118 1.643(5) 0.909(3) 0.530(2) 0.029(4) Uani d U P DG 0.146(3) A 2
H H118 1.679472 0.929213 0.460649 0.034 Uiso calc U P R 0.146(3) A 2
C C119 1.800(4) 0.912(3) 0.628(2) 0.033(4) Uani d U P DG 0.146(3) A 2
H H119 1.943955 0.933532 0.624886 0.039 Uiso calc U P R 0.146(3) A 2
C C120 1.746(4) 0.882(2) 0.730(2) 0.031(5) Uani d U P DG 0.146(3) A 2
H H120 1.853637 0.884146 0.79659 0.038 Uiso calc U P R 0.146(3) A 2
C C121 1.536(5) 0.850(3) 0.734(2) 0.031(4) Uani d U P DG 0.146(3) A 2
H H121 1.498835 0.830441 0.804057 0.037 Uiso calc U P R 0.146(3) A 2
C C122 1.378(4) 0.848(3) 0.637(2) 0.030(4) Uani d U P DG 0.146(3) A 2
H H122 1.234348 0.826122 0.639821 0.036 Uiso calc U P R 0.146(3) A 2
C C123 0.254(6) 0.702(4) 0.065(3) 0.022(3) Uani d U P D 0.146(3) A 2
C C124 0.305(6) 0.729(3) -0.040(3) 0.027(4) Uani d U P D 0.146(3) A 2
H H124 0.441835 0.755842 -0.044848 0.032 Uiso calc U P R 0.146(3) A 2
C C125 0.154(8) 0.716(4) -0.138(3) 0.028(4) Uani d U P D 0.146(3) A 2
H H125 0.191603 0.732411 -0.209126 0.034 Uiso calc U P R 0.146(3) A 2
C C126 -0.056(6) 0.677(3) -0.136(3) 0.029(3) Uani d U P D 0.146(3) A 2
H H126 -0.15759 0.667812 -0.203305 0.034 Uiso calc U P R 0.146(3) A 2
C C127 -0.108(8) 0.654(4) -0.029(3) 0.025(4) Uani d U P D 0.146(3) A 2
H H127 -0.248327 0.63078 -0.023614 0.03 Uiso calc U P R 0.146(3) A 2
C C128 0.046(6) 0.666(3) 0.068(3) 0.024(3) Uani d U P D 0.146(3) A 2
H H128 0.008786 0.649232 0.139243 0.029 Uiso calc U P R 0.146(3) A 2
C C129 0.347(7) 0.646(3) 0.457(3) 0.025(3) Uani d U P D 0.146(3) A 2
C C130 0.135(6) 0.614(3) 0.427(3) 0.027(3) Uani d U P D 0.146(3) A 2
H H130 0.069231 0.612964 0.3492 0.033 Uiso calc U P R 0.146(3) A 2
C C131 0.015(7) 0.582(4) 0.511(4) 0.027(4) Uani d U P D 0.146(3) A 2
H H131 -0.137534 0.567386 0.493719 0.033 Uiso calc U P R 0.146(3) A 2
C C132 0.130(7) 0.573(3) 0.619(3) 0.029(4) Uani d U P D 0.146(3) A 2
H H132 0.060665 0.545638 0.674644 0.035 Uiso calc U P R 0.146(3) A 2
C C133 0.348(6) 0.604(3) 0.650(3) 0.027(4) Uani d U P D 0.146(3) A 2
H H133 0.415594 0.60269 0.727055 0.033 Uiso calc U P R 0.146(3) A 2
C C134 0.463(6) 0.636(3) 0.568(3) 0.026(4) Uani d U P D 0.146(3) A 2
H H134 0.616156 0.650691 0.585435 0.032 Uiso calc U P R 0.146(3) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O1 . . 121.3(7) ?
C2 C1 C11 . . 126.9(7) ?
O1 C1 C11 . . 111.7(6) ?
C1 C2 C3 . . 122.8(7) ?
C8 C3 C2 . . 123.0(6) ?
C8 C3 C4 . . 123.3(6) ?
C2 C3 C4 . . 113.7(6) ?
C5 C4 C3 . . 122.6(7) ?
C4 C5 O1 . . 120.9(7) ?
C4 C5 C17 . . 128.2(7) ?
O1 C5 C17 . . 110.9(6) ?
C1 O1 C5 . . 118.5(6) ?
C10 O2 C6 . . 116.8(6) ?
C7 C6 O2 . . 122.1(7) ?
C7 C6 C23 . . 127.1(7) ?
O2 C6 C23 . . 110.8(7) ?
C6 C7 C8 . . 123.2(7) ?
C3 C8 C7 . . 124.7(7) ?
C3 C8 C9 . . 122.3(6) ?
C7 C8 C9 . . 112.9(7) ?
C10 C9 C8 . . 121.7(7) ?
C9 C10 O2 . . 123.1(7) ?
C9 C10 C29 . . 126.2(7) ?
O2 C10 C29 . . 110.7(7) ?
C16 C11 C12 . . 117.2(7) ?
C16 C11 C1 . . 121.1(7) ?
C12 C11 C1 . . 121.6(7) ?
C13 C12 C11 . . 121.9(8) ?
C12 C13 C14 . . 120.4(8) ?
C15 C14 C13 . . 118.6(8) ?
C14 C15 C16 . . 121.6(8) ?
C15 C16 C11 . . 120.1(8) ?
C18 C17 C22 . . 117.7(8) ?
C18 C17 C5 . . 121.7(7) ?
C22 C17 C5 . . 120.6(7) ?
C17 C18 C19 . . 121.4(8) ?
C20 C19 C18 . . 118.6(9) ?
C21 C20 C19 . . 121.4(9) ?
C20 C21 C22 . . 119.9(8) ?
C21 C22 C17 . . 120.9(8) ?
C28 C23 C24 . . 118.1(8) ?
C28 C23 C6 . . 121.0(7) ?
C24 C23 C6 . . 120.9(8) ?
C25 C24 C23 . . 121.0(8) ?
C24 C25 C26 . . 120.0(8) ?
C27 C26 C25 . . 118.9(9) ?
C28 C27 C26 . . 120.3(8) ?
C27 C28 C23 . . 121.6(7) ?
C34 C29 C30 . . 118.6(7) ?
C34 C29 C10 . . 121.0(7) ?
C30 C29 C10 . . 120.3(7) ?
C29 C30 C31 . . 120.4(7) ?
C32 C31 C30 . . 120.8(8) ?
C31 C32 C33 . . 119.1(8) ?
C34 C33 C32 . . 120.2(8) ?
C33 C34 C29 . . 121.0(8) ?
C102 C101 O1A . . 120.0 ?
C102 C101 C111 . . 129.2(18) ?
O1A C101 C111 . . 110.2(17) ?
C101 C102 C103 . . 120.0 ?
C104 C103 C102 . . 120.0 ?
C104 C103 C108 . . 122.5(17) ?
C102 C103 C108 . . 117.4(17) ?
C103 C104 C105 . . 120.0 ?
O1A C105 C104 . . 120.0 ?
O1A C105 C117 . . 114.1(17) ?
C104 C105 C117 . . 125.4(17) ?
C105 O1A C101 . . 120.0 ?
C110 O2A C106 . . 116.(3) ?
C107 C106 O2A . . 120.(3) ?
C107 C106 C123 . . 129.(3) ?
O2A C106 C123 . . 111.(2) ?
C106 C107 C108 . . 126.(3) ?
C103 C108 C107 . . 127.(2) ?
C103 C108 C109 . . 124.(2) ?
C107 C108 C109 . . 109.(2) ?
C110 C109 C108 . . 123.(3) ?
C109 C110 O2A . . 124.(3) ?
C109 C110 C129 . . 126.(3) ?
O2A C110 C129 . . 109.(2) ?
C112 C111 C116 . . 120.(3) ?
C112 C111 C101 . . 119.(2) ?
C116 C111 C101 . . 122.(2) ?
C113 C112 C111 . . 119.(3) ?
C112 C113 C114 . . 124.(3) ?
C113 C114 C115 . . 117.(3) ?
C114 C115 C116 . . 121.(3) ?
C115 C116 C111 . . 118.(3) ?
C118 C117 C122 . . 120.0 ?
C118 C117 C105 . . 120.3(18) ?
C122 C117 C105 . . 119.6(19) ?
C117 C118 C119 . . 120.0 ?
C120 C119 C118 . . 120.0 ?
C121 C120 C119 . . 120.0 ?
C120 C121 C122 . . 120.0 ?
C121 C122 C117 . . 120.0 ?
C128 C123 C124 . . 118.(2) ?
C128 C123 C106 . . 121.(3) ?
C124 C123 C106 . . 121.(3) ?
C125 C124 C123 . . 120.(3) ?
C124 C125 C126 . . 122.(3) ?
C127 C126 C125 . . 117.(3) ?
C128 C127 C126 . . 121.(3) ?
C127 C128 C123 . . 122.(3) ?
C130 C129 C134 . . 121.(3) ?
C130 C129 C110 . . 120.(3) ?
C134 C129 C110 . . 118.(3) ?
C129 C130 C131 . . 120.(3) ?
C132 C131 C130 . . 117.(3) ?
C131 C132 C133 . . 122.(3) ?
C134 C133 C132 . . 120.(3) ?
C133 C134 C129 . . 118.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.355(11) ?
C1 O1 . 1.377(9) ?
C1 C11 . 1.459(10) ?
C2 C3 . 1.429(9) ?
C3 C8 . 1.384(8) ?
C3 C4 . 1.442(10) ?
C4 C5 . 1.350(10) ?
C5 O1 . 1.398(8) ?
C5 C17 . 1.478(11) ?
O2 C10 . 1.390(9) ?
O2 C6 . 1.402(9) ?
C6 C7 . 1.315(11) ?
C6 C23 . 1.471(11) ?
C7 C8 . 1.454(10) ?
C8 C9 . 1.458(10) ?
C9 C10 . 1.329(11) ?
C10 C29 . 1.491(10) ?
C11 C16 . 1.393(11) ?
C11 C12 . 1.395(11) ?
C12 C13 . 1.370(10) ?
C13 C14 . 1.375(13) ?
C14 C15 . 1.372(12) ?
C15 C16 . 1.387(10) ?
C17 C18 . 1.382(11) ?
C17 C22 . 1.405(9) ?
C18 C19 . 1.400(12) ?
C19 C20 . 1.378(11) ?
C20 C21 . 1.359(11) ?
C21 C22 . 1.379(11) ?
C23 C28 . 1.397(11) ?
C23 C24 . 1.405(10) ?
C24 C25 . 1.394(11) ?
C25 C26 . 1.410(11) ?
C26 C27 . 1.401(11) ?
C27 C28 . 1.384(11) ?
C29 C34 . 1.385(11) ?
C29 C30 . 1.394(11) ?
C30 C31 . 1.397(10) ?
C31 C32 . 1.368(10) ?
C32 C33 . 1.401(11) ?
C33 C34 . 1.383(10) ?
C101 C102 . 1.39 ?
C101 O1A . 1.39 ?
C101 C111 . 1.45(2) ?
C102 C103 . 1.39 ?
C103 C104 . 1.39 ?
C103 C108 . 1.43(2) ?
C104 C105 . 1.39 ?
C105 O1A . 1.39 ?
C105 C117 . 1.472(19) ?
O2A C110 . 1.38(2) ?
O2A C106 . 1.42(3) ?
C106 C107 . 1.31(3) ?
C106 C123 . 1.49(2) ?
C107 C108 . 1.47(3) ?
C108 C109 . 1.48(3) ?
C109 C110 . 1.31(3) ?
C110 C129 . 1.51(3) ?
C111 C112 . 1.40(3) ?
C111 C116 . 1.41(3) ?
C112 C113 . 1.36(3) ?
C113 C114 . 1.38(3) ?
C114 C115 . 1.38(3) ?
C115 C116 . 1.41(3) ?
C117 C118 . 1.39 ?
C117 C122 . 1.39 ?
C118 C119 . 1.39 ?
C119 C120 . 1.39 ?
C120 C121 . 1.39 ?
C121 C122 . 1.39 ?
C123 C128 . 1.40(3) ?
C123 C124 . 1.41(3) ?
C124 C125 . 1.39(3) ?
C125 C126 . 1.42(3) ?
C126 C127 . 1.40(3) ?
C127 C128 . 1.39(3) ?
C129 C130 . 1.39(3) ?
C129 C134 . 1.41(3) ?
C130 C131 . 1.42(3) ?
C131 C132 . 1.38(3) ?
C132 C133 . 1.41(3) ?
C133 C134 . 1.39(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 142609
