#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/50/7235025.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_7235025
loop_
_publ_author_name
'Xianchao Du'
'Fan Xu'
'Mao-Sen Yuan'
'Pengchong Xue'
'Lei Zhao'
'Dong-En Wang'
'Wenji Wang'
'Qin Tu'
'Shu-Wei Chen'
'Jinyi Wang'
_publ_section_title
;
 Reversible luminescence color switching in the crystal polymorphs of
 2,7-bis(2'-methyl-[1,1'-biphenyl]-4-yl)-fluorenone by thermal and
 mechanical stimuli
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8724
_journal_page_last               8730
_journal_paper_doi               10.1039/C6TC02804G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C39 H28 O'
_chemical_formula_weight         512.61
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.191(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.852(3)
_cell_length_b                   5.1630(4)
_cell_length_c                   20.8582(18)
_cell_measurement_reflns_used    1210
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.839
_cell_measurement_theta_min      2.928
_cell_volume                     2714.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6939
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2361
_reflns_number_total             4482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8724.cif
_cod_data_source_block           160318a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2714.2(4)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7235025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25453(12) 0.9363(8) 0.29335(16) 0.1059(12) Uani 1 1 d . . .
C1 C 0.23942(16) 0.7616(10) 0.3184(2) 0.0701(13) Uani 1 1 d . . .
C2 C 0.27111(15) 0.5965(9) 0.38151(19) 0.0577(11) Uani 1 1 d . . .
C3 C 0.32482(15) 0.6112(9) 0.42774(19) 0.0615(11) Uani 1 1 d . . .
H3 H 0.3464 0.7353 0.4208 0.074 Uiso 1 1 calc R . .
C4 C 0.34607(15) 0.4382(9) 0.48454(19) 0.0547(11) Uani 1 1 d . A .
C5 C 0.31175(15) 0.2561(9) 0.49166(19) 0.0631(12) Uani 1 1 d . . .
H5 H 0.3254 0.1374 0.5286 0.076 Uiso 1 1 calc R . .
C6 C 0.25808(15) 0.2437(9) 0.4460(2) 0.0695(12) Uani 1 1 d . . .
H6 H 0.2363 0.1194 0.4522 0.083 Uiso 1 1 calc R . .
C7 C 0.23787(15) 0.4213(9) 0.39096(19) 0.0572(11) Uani 1 1 d . . .
C8 C 0.18340(14) 0.4613(9) 0.33667(18) 0.0573(11) Uani 1 1 d . . .
C9 C 0.13662(16) 0.3490(10) 0.3263(2) 0.0884(17) Uani 1 1 d . . .
H9 H 0.1358 0.2157 0.3559 0.106 Uiso 1 1 calc R . .
C10 C 0.08968(16) 0.4342(11) 0.2711(2) 0.0889(16) Uani 1 1 d . . .
H10 H 0.0579 0.3548 0.2643 0.107 Uiso 1 1 calc R . .
C11 C 0.08895(15) 0.6343(9) 0.22605(19) 0.0572(12) Uani 1 1 d . B .
C12 C 0.13764(16) 0.7442(10) 0.23802(19) 0.0661(12) Uani 1 1 d . . .
H12 H 0.1389 0.8759 0.2084 0.079 Uiso 1 1 calc R . .
C13 C 0.18352(15) 0.6629(9) 0.2923(2) 0.0591(12) Uani 1 1 d . . .
C14 C 0.40217(15) 0.4527(10) 0.53578(18) 0.0535(10) Uani 1 1 d . . .
C15 C 0.4263(3) 0.694(2) 0.5501(4) 0.064(3) Uani 0.521(5) 1 d P A 1
H15 H 0.4077 0.8426 0.5280 0.077 Uiso 0.521(5) 1 calc PR A 1
C16 C 0.4791(3) 0.7075(19) 0.5986(4) 0.064(3) Uani 0.521(5) 1 d P A 1
H16 H 0.4960 0.8677 0.6077 0.077 Uiso 0.521(5) 1 calc PR A 1
C15' C 0.4448(3) 0.5390(18) 0.5213(4) 0.057(3) Uani 0.479(5) 1 d P A 2
H15' H 0.4370 0.5934 0.4754 0.068 Uiso 0.479(5) 1 calc PR A 2
C16' C 0.4963(3) 0.5478(17) 0.5697(4) 0.050(2) Uani 0.479(5) 1 d P A 2
H16' H 0.5223 0.6029 0.5560 0.060 Uiso 0.479(5) 1 calc PR A 2
C17 C 0.50967(15) 0.4783(10) 0.6363(2) 0.0578(11) Uani 1 1 d . . .
C18 C 0.4808(3) 0.2550(18) 0.6152(4) 0.066(3) Uani 0.521(5) 1 d P A 1
H18 H 0.4980 0.1008 0.6350 0.079 Uiso 0.521(5) 1 calc PR A 1
C19 C 0.4270(3) 0.2388(19) 0.5657(4) 0.061(2) Uani 0.521(5) 1 d P A 1
H19 H 0.4097 0.0799 0.5546 0.073 Uiso 0.521(5) 1 calc PR A 1
C18' C 0.4730(3) 0.3857(18) 0.6597(4) 0.051(2) Uani 0.479(5) 1 d P A 2
H18' H 0.4835 0.3378 0.7068 0.062 Uiso 0.479(5) 1 calc PR A 2
C19' C 0.4210(3) 0.3673(17) 0.6113(4) 0.050(2) Uani 0.479(5) 1 d P A 2
H19' H 0.3964 0.2989 0.6259 0.060 Uiso 0.479(5) 1 calc PR A 2
C20 C 0.56554(15) 0.5005(9) 0.6900(2) 0.0605(12) Uani 1 1 d . A .
C21 C 0.60741(17) 0.3580(9) 0.6874(2) 0.0671(13) Uani 1 1 d . . .
C22 C 0.65898(17) 0.3963(11) 0.7387(2) 0.0901(17) Uani 1 1 d . A .
H22 H 0.6869 0.3024 0.7370 0.108 Uiso 1 1 calc R . .
C23 C 0.6684(2) 0.5745(14) 0.7921(3) 0.111(2) Uani 1 1 d . . .
H23 H 0.7029 0.6007 0.8261 0.133 Uiso 1 1 calc R A .
C24 C 0.6285(2) 0.7104(14) 0.7956(3) 0.123(2) Uani 1 1 d . A .
H24 H 0.6355 0.8294 0.8319 0.148 Uiso 1 1 calc R . .
C25 C 0.57696(18) 0.6738(11) 0.7452(2) 0.0968(18) Uani 1 1 d . . .
H25 H 0.5496 0.7673 0.7485 0.116 Uiso 1 1 calc R A .
C26 C 0.59983(15) 0.1593(10) 0.6319(2) 0.0909(16) Uani 1 1 d . A .
H26A H 0.6321 0.1403 0.6264 0.136 Uiso 1 1 calc R . .
H26B H 0.5719 0.2133 0.5878 0.136 Uiso 1 1 calc R . .
H26C H 0.5906 -0.0035 0.6459 0.136 Uiso 1 1 calc R . .
C27 C 0.03798(16) 0.7163(9) 0.1684(2) 0.0565(11) Uani 1 1 d . . .
C28 C 0.0275(3) 0.966(2) 0.1550(4) 0.062(3) Uani 0.500(3) 1 d P B 1
H28 H 0.0533 1.0862 0.1813 0.075 Uiso 0.500(3) 1 calc PR B 1
C29 C -0.0212(3) 1.0587(18) 0.1025(4) 0.061(2) Uani 0.500(3) 1 d P B 1
H29 H -0.0281 1.2354 0.0967 0.073 Uiso 0.500(3) 1 calc PR B 1
C28' C -0.0042(3) 0.7870(18) 0.1812(4) 0.062(3) Uani 0.500(3) 1 d P B 2
H28' H -0.0009 0.7897 0.2275 0.074 Uiso 0.500(3) 1 calc PR B 2
C29' C -0.0519(3) 0.8548(17) 0.1261(4) 0.063(3) Uani 0.500(3) 1 d P B 2
H29' H -0.0804 0.8889 0.1369 0.075 Uiso 0.500(3) 1 calc PR B 2
C30 C -0.05985(16) 0.8747(11) 0.0583(2) 0.0605(12) Uani 1 1 d . . .
C31 C -0.0512(3) 0.630(2) 0.0733(4) 0.062(3) Uani 0.500(3) 1 d P B 1
H31 H -0.0778 0.5119 0.0483 0.075 Uiso 0.500(3) 1 calc PR B 1
C32 C -0.0033(3) 0.5397(19) 0.1257(4) 0.068(3) Uani 0.500(3) 1 d P B 1
H32 H 0.0020 0.3623 0.1331 0.082 Uiso 0.500(3) 1 calc PR B 1
C31' C -0.0142(3) 0.7994(17) 0.0448(3) 0.055(2) Uani 0.500(3) 1 d P B 2
H31' H -0.0177 0.7961 -0.0016 0.066 Uiso 0.500(3) 1 calc PR B 2
C32' C 0.0336(3) 0.7339(17) 0.0989(4) 0.052(2) Uani 0.500(3) 1 d P B 2
H32' H 0.0629 0.7014 0.0896 0.062 Uiso 0.500(3) 1 calc PR B 2
C33 C -0.10954(15) 0.9586(10) -0.00077(19) 0.0672(12) Uani 1 1 d . B .
C34 C -0.15948(17) 0.8747(10) -0.0128(2) 0.0761(15) Uani 1 1 d . . .
C35 C -0.2034(2) 0.9665(16) -0.0704(3) 0.109(2) Uani 1 1 d . B .
H35 H -0.2370 0.9086 -0.0778 0.131 Uiso 1 1 calc R . .
C36 C -0.1985(2) 1.1408(17) -0.1166(3) 0.125(3) Uani 1 1 d . . .
H36 H -0.2285 1.1979 -0.1555 0.150 Uiso 1 1 calc R B .
C37 C -0.1494(2) 1.2308(13) -0.1056(3) 0.119(2) Uani 1 1 d . B .
H37 H -0.1460 1.3505 -0.1367 0.142 Uiso 1 1 calc R . .
C38 C -0.10487(18) 1.1444(10) -0.0483(2) 0.0891(16) Uani 1 1 d . . .
H38 H -0.0716 1.2077 -0.0407 0.107 Uiso 1 1 calc R B .
C39 C -0.16950(17) 0.6765(12) 0.0337(2) 0.112(2) Uani 1 1 d . B .
H39A H -0.2033 0.5954 0.0075 0.167 Uiso 1 1 calc R . .
H39B H -0.1695 0.7610 0.0747 0.167 Uiso 1 1 calc R . .
H39C H -0.1421 0.5477 0.0484 0.167 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 128.5(4) . .
O1 C1 C13 126.6(4) . .
C2 C1 C13 104.9(4) . .
C7 C2 C3 121.9(4) . .
C7 C2 C1 108.7(4) . .
C3 C2 C1 129.3(4) . .
C2 C3 C4 119.6(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 117.4(4) . .
C5 C4 C14 121.4(4) . .
C3 C4 C14 121.2(4) . .
C6 C5 C4 123.0(4) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C7 C6 C5 118.4(4) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C2 C7 C6 119.7(3) . .
C2 C7 C8 109.6(4) . .
C6 C7 C8 130.7(4) . .
C9 C8 C13 119.2(4) . .
C9 C8 C7 131.9(4) . .
C13 C8 C7 108.8(4) . .
C8 C9 C10 119.7(4) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 122.1(4) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C12 C11 C10 116.7(4) . .
C12 C11 C27 123.6(4) . .
C10 C11 C27 119.7(4) . .
C13 C12 C11 121.4(4) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C8 121.0(4) . .
C12 C13 C1 131.1(4) . .
C8 C13 C1 107.9(3) . .
C19 C14 C15 123.0(5) . .
C19 C14 C15' 92.6(6) . .
C15 C14 C15' 52.4(5) . .
C19 C14 C4 119.0(5) . .
C15 C14 C4 118.0(5) . .
C15' C14 C4 126.0(5) . .
C19 C14 C19' 51.3(4) . .
C15 C14 C19' 96.7(5) . .
C15' C14 C19' 111.5(5) . .
C4 C14 C19' 122.5(4) . .
C16 C15 C14 117.9(7) . .
C16 C15 H15 121.1 . .
C14 C15 H15 121.1 . .
C15 C16 C17 122.8(7) . .
C15 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C16' C15' C14 124.5(7) . .
C16' C15' H15' 117.7 . .
C14 C15' H15' 117.7 . .
C17 C16' C15' 120.5(7) . .
C17 C16' H16' 119.8 . .
C15' C16' H16' 119.8 . .
C16' C17 C18 91.5(5) . .
C16' C17 C18' 122.7(5) . .
C18 C17 C18' 53.5(5) . .
C16' C17 C16 51.9(4) . .
C18 C17 C16 112.2(5) . .
C18' C17 C16 96.9(5) . .
C16' C17 C20 120.4(5) . .
C18 C17 C20 126.3(5) . .
C18' C17 C20 116.8(5) . .
C16 C17 C20 121.5(5) . .
C17 C18 C19 125.5(8) . .
C17 C18 H18 117.3 . .
C19 C18 H18 117.3 . .
C14 C19 C18 118.6(8) . .
C14 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19' C18' C17 117.9(6) . .
C19' C18' H18' 121.1 . .
C17 C18' H18' 121.1 . .
C18' C19' C14 122.8(6) . .
C18' C19' H19' 118.6 . .
C14 C19' H19' 118.6 . .
C25 C20 C21 118.2(4) . .
C25 C20 C17 118.3(4) . .
C21 C20 C17 123.6(4) . .
C22 C21 C20 120.0(5) . .
C22 C21 C26 116.9(4) . .
C20 C21 C26 123.1(4) . .
C23 C22 C21 119.6(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 120.9(5) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 120.2(6) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C20 C25 C24 121.1(5) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C28' 69.5(5) . .
C28 C27 C32' 78.7(5) . .
C28' C27 C32' 118.8(5) . .
C28 C27 C32 116.0(6) . .
C28' C27 C32 76.2(5) . .
C32' C27 C32 72.9(5) . .
C28 C27 C11 120.0(5) . .
C28' C27 C11 121.9(5) . .
C32' C27 C11 119.3(4) . .
C32 C27 C11 124.0(5) . .
C27 C28 C29 123.0(8) . .
C27 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C28 C29 C30 118.9(8) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
C27 C28' C29' 120.7(7) . .
C27 C28' H28' 119.7 . .
C29' C28' H28' 119.7 . .
C30 C29' C28' 124.5(7) . .
C30 C29' H29' 117.8 . .
C28' C29' H29' 117.8 . .
C31 C30 C29' 75.0(6) . .
C31 C30 C29 118.5(6) . .
C29' C30 C29 68.4(5) . .
C31 C30 C31' 72.6(6) . .
C29' C30 C31' 114.5(5) . .
C29 C30 C31' 79.9(5) . .
C31 C30 C33 119.9(5) . .
C29' C30 C33 125.5(5) . .
C29 C30 C33 121.5(6) . .
C31' C30 C33 119.9(4) . .
C30 C31 C32 122.1(8) . .
C30 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C31 C32 C27 121.1(8) . .
C31 C32 H32 119.5 . .
C27 C32 H32 119.5 . .
C32' C31' C30 121.6(6) . .
C32' C31' H31' 119.2 . .
C30 C31' H31' 119.2 . .
C31' C32' C27 119.5(6) . .
C31' C32' H32' 120.2 . .
C27 C32' H32' 120.2 . .
C34 C33 C38 118.1(4) . .
C34 C33 C30 125.3(5) . .
C38 C33 C30 116.7(4) . .
C33 C34 C35 120.2(5) . .
C33 C34 C39 122.9(4) . .
C35 C34 C39 116.8(5) . .
C36 C35 C34 121.4(6) . .
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 . .
C35 C36 C37 119.8(6) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 120.2(6) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C33 120.3(5) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.205(5) .
C1 C2 1.499(5) .
C1 C13 1.503(5) .
C2 C7 1.367(5) .
C2 C3 1.395(4) .
C3 C4 1.398(5) .
C3 H3 0.9300 .
C4 C5 1.393(5) .
C4 C14 1.472(5) .
C5 C6 1.391(4) .
C5 H5 0.9300 .
C6 C7 1.388(5) .
C6 H6 0.9300 .
C7 C8 1.471(5) .
C8 C9 1.357(5) .
C8 C13 1.394(5) .
C9 C10 1.395(5) .
C9 H9 0.9300 .
C10 C11 1.391(5) .
C10 H10 0.9300 .
C11 C12 1.391(5) .
C11 C27 1.479(5) .
C12 C13 1.364(5) .
C12 H12 0.9300 .
C14 C19 1.312(9) .
C14 C15 1.388(10) .
C14 C15' 1.416(9) .
C14 C19' 1.499(8) .
C15 C16 1.387(10) .
C15 H15 0.9300 .
C16 C17 1.475(10) .
C16 H16 0.9300 .
C15' C16' 1.359(9) .
C15' H15' 0.9300 .
C16' C17 1.325(8) .
C16' H16' 0.9300 .
C17 C18 1.367(9) .
C17 C18' 1.390(8) .
C17 C20 1.485(5) .
C18 C19 1.414(10) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C18' C19' 1.373(9) .
C18' H18' 0.9300 .
C19' H19' 0.9300 .
C20 C25 1.384(6) .
C20 C21 1.399(5) .
C21 C22 1.392(5) .
C21 C26 1.493(5) .
C22 C23 1.381(7) .
C22 H22 0.9300 .
C23 C24 1.343(7) .
C23 H23 0.9300 .
C24 C25 1.385(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.326(11) .
C27 C28' 1.361(8) .
C27 C32' 1.406(7) .
C27 C32 1.441(9) .
C28 C29 1.415(10) .
C28 H28 0.9300 .
C29 C30 1.437(9) .
C29 H29 0.9300 .
C28' C29' 1.381(9) .
C28' H28' 0.9300 .
C29' C30 1.339(8) .
C29' H29' 0.9300 .
C30 C31 1.297(10) .
C30 C31' 1.468(8) .
C30 C33 1.473(5) .
C31 C32 1.398(10) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C31' C32' 1.370(9) .
C31' H31' 0.9300 .
C32' H32' 0.9300 .
C33 C34 1.374(5) .
C33 C38 1.425(6) .
C34 C35 1.383(6) .
C34 C39 1.515(6) .
C35 C36 1.368(8) .
C35 H35 0.9300 .
C36 C37 1.368(7) .
C36 H36 0.9300 .
C37 C38 1.379(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 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
O1 C1 C2 C7 -179.8(5) . . . .
C13 C1 C2 C7 0.3(4) . . . .
O1 C1 C2 C3 2.8(8) . . . .
C13 C1 C2 C3 -177.1(4) . . . .
C7 C2 C3 C4 1.7(6) . . . .
C1 C2 C3 C4 178.8(4) . . . .
C2 C3 C4 C5 0.4(6) . . . .
C2 C3 C4 C14 -178.1(3) . . . .
C3 C4 C5 C6 -1.2(6) . . . .
C14 C4 C5 C6 177.3(4) . . . .
C4 C5 C6 C7 -0.1(6) . . . .
C3 C2 C7 C6 -3.1(6) . . . .
C1 C2 C7 C6 179.4(4) . . . .
C3 C2 C7 C8 176.8(4) . . . .
C1 C2 C7 C8 -0.8(4) . . . .
C5 C6 C7 C2 2.2(6) . . . .
C5 C6 C7 C8 -177.6(4) . . . .
C2 C7 C8 C9 -175.6(4) . . . .
C6 C7 C8 C9 4.3(8) . . . .
C2 C7 C8 C13 1.0(5) . . . .
C6 C7 C8 C13 -179.1(4) . . . .
C13 C8 C9 C10 0.8(7) . . . .
C7 C8 C9 C10 177.1(4) . . . .
C8 C9 C10 C11 -0.6(7) . . . .
C9 C10 C11 C12 0.8(7) . . . .
C9 C10 C11 C27 180.0(4) . . . .
C10 C11 C12 C13 -1.4(6) . . . .
C27 C11 C12 C13 179.5(4) . . . .
C11 C12 C13 C8 1.7(6) . . . .
C11 C12 C13 C1 -175.4(4) . . . .
C9 C8 C13 C12 -1.4(6) . . . .
C7 C8 C13 C12 -178.5(4) . . . .
C9 C8 C13 C1 176.3(4) . . . .
C7 C8 C13 C1 -0.8(5) . . . .
O1 C1 C13 C12 -2.1(8) . . . .
C2 C1 C13 C12 177.8(4) . . . .
O1 C1 C13 C8 -179.6(5) . . . .
C2 C1 C13 C8 0.3(5) . . . .
C5 C4 C14 C19 33.2(7) . . . .
C3 C4 C14 C19 -148.4(6) . . . .
C5 C4 C14 C15 -146.8(5) . . . .
C3 C4 C14 C15 31.6(7) . . . .
C5 C4 C14 C15' 151.1(6) . . . .
C3 C4 C14 C15' -30.5(8) . . . .
C5 C4 C14 C19' -27.1(7) . . . .
C3 C4 C14 C19' 151.3(6) . . . .
C19 C14 C15 C16 -0.2(11) . . . .
C15' C14 C15 C16 -64.6(7) . . . .
C4 C14 C15 C16 179.8(6) . . . .
C19' C14 C15 C16 47.4(8) . . . .
C14 C15 C16 C17 -1.7(12) . . . .
C19 C14 C15' C16' -50.1(10) . . . .
C15 C14 C15' C16' 80.7(10) . . . .
C4 C14 C15' C16' -179.4(7) . . . .
C19' C14 C15' C16' -1.0(12) . . . .
C14 C15' C16' C17 -1.5(14) . . . .
C15' C16' C17 C18 48.5(10) . . . .
C15' C16' C17 C18' 2.2(12) . . . .
C15' C16' C17 C16 -69.0(9) . . . .
C15' C16' C17 C20 -176.9(7) . . . .
C15 C16 C17 C16' 76.6(9) . . . .
C15 C16 C17 C18 3.2(10) . . . .
C15 C16 C17 C18' -50.1(9) . . . .
C15 C16 C17 C20 -177.5(6) . . . .
C16' C17 C18 C19 -52.0(10) . . . .
C18' C17 C18 C19 78.9(10) . . . .
C16 C17 C18 C19 -3.0(11) . . . .
C20 C17 C18 C19 177.6(7) . . . .
C15 C14 C19 C18 0.4(11) . . . .
C15' C14 C19 C18 46.1(9) . . . .
C4 C14 C19 C18 -179.6(6) . . . .
C19' C14 C19 C18 -69.6(8) . . . .
C17 C18 C19 C14 1.5(13) . . . .
C16' C17 C18' C19' -0.2(11) . . . .
C18 C17 C18' C19' -64.2(8) . . . .
C16 C17 C18' C19' 48.4(9) . . . .
C20 C17 C18' C19' 179.0(7) . . . .
C17 C18' C19' C14 -2.6(12) . . . .
C19 C14 C19' C18' 78.4(9) . . . .
C15 C14 C19' C18' -49.1(9) . . . .
C15' C14 C19' C18' 3.1(11) . . . .
C4 C14 C19' C18' -178.5(7) . . . .
C16' C17 C20 C25 114.8(7) . . . .
C18 C17 C20 C25 -127.2(7) . . . .
C18' C17 C20 C25 -64.3(7) . . . .
C16 C17 C20 C25 53.5(7) . . . .
C16' C17 C20 C21 -64.3(8) . . . .
C18 C17 C20 C21 53.7(8) . . . .
C18' C17 C20 C21 116.5(6) . . . .
C16 C17 C20 C21 -125.6(6) . . . .
C25 C20 C21 C22 -1.2(7) . . . .
C17 C20 C21 C22 177.9(4) . . . .
C25 C20 C21 C26 178.0(4) . . . .
C17 C20 C21 C26 -2.9(7) . . . .
C20 C21 C22 C23 0.2(7) . . . .
C26 C21 C22 C23 -179.0(5) . . . .
C21 C22 C23 C24 0.5(9) . . . .
C22 C23 C24 C25 -0.1(10) . . . .
C21 C20 C25 C24 1.5(7) . . . .
C17 C20 C25 C24 -177.7(5) . . . .
C23 C24 C25 C20 -0.9(9) . . . .
C12 C11 C27 C28 -43.3(7) . . . .
C10 C11 C27 C28 137.6(6) . . . .
C12 C11 C27 C28' -126.5(6) . . . .
C10 C11 C27 C28' 54.4(7) . . . .
C12 C11 C27 C32' 50.5(7) . . . .
C10 C11 C27 C32' -128.6(6) . . . .
C12 C11 C27 C32 138.9(5) . . . .
C10 C11 C27 C32 -40.2(7) . . . .
C28' C27 C28 C29 -61.8(8) . . . .
C32' C27 C28 C29 65.0(7) . . . .
C32 C27 C28 C29 0.5(10) . . . .
C11 C27 C28 C29 -177.6(6) . . . .
C27 C28 C29 C30 -4.3(11) . . . .
C28 C27 C28' C29' 68.8(9) . . . .
C32' C27 C28' C29' 5.2(12) . . . .
C32 C27 C28' C29' -56.2(8) . . . .
C11 C27 C28' C29' -177.9(7) . . . .
C27 C28' C29' C30 -4.8(14) . . . .
C28' C29' C30 C31 66.8(9) . . . .
C28' C29' C30 C29 -62.8(9) . . . .
C28' C29' C30 C31' 4.3(12) . . . .
C28' C29' C30 C33 -176.9(7) . . . .
C28 C29 C30 C31 7.6(10) . . . .
C28 C29 C30 C29' 65.4(8) . . . .
C28 C29 C30 C31' -56.2(7) . . . .
C28 C29 C30 C33 -175.2(6) . . . .
C29' C30 C31 C32 -61.7(8) . . . .
C29 C30 C31 C32 -7.1(11) . . . .
C31' C30 C31 C32 60.6(8) . . . .
C33 C30 C31 C32 175.6(6) . . . .
C30 C31 C32 C27 3.3(11) . . . .
C28 C27 C32 C31 0.2(9) . . . .
C28' C27 C32 C31 58.8(8) . . . .
C32' C27 C32 C31 -67.6(8) . . . .
C11 C27 C32 C31 178.2(6) . . . .
C31 C30 C31' C32' -68.6(8) . . . .
C29' C30 C31' C32' -4.7(11) . . . .
C29 C30 C31' C32' 55.7(8) . . . .
C33 C30 C31' C32' 176.4(7) . . . .
C30 C31' C32' C27 5.6(12) . . . .
C28 C27 C32' C31' -64.5(8) . . . .
C28' C27 C32' C31' -5.7(11) . . . .
C32 C27 C32' C31' 57.4(8) . . . .
C11 C27 C32' C31' 177.3(6) . . . .
C31 C30 C33 C34 47.2(8) . . . .
C29' C30 C33 C34 -45.3(9) . . . .
C29 C30 C33 C34 -130.0(6) . . . .
C31' C30 C33 C34 133.4(6) . . . .
C31 C30 C33 C38 -133.7(6) . . . .
C29' C30 C33 C38 133.8(7) . . . .
C29 C30 C33 C38 49.1(7) . . . .
C31' C30 C33 C38 -47.5(8) . . . .
C38 C33 C34 C35 1.1(7) . . . .
C30 C33 C34 C35 -179.8(5) . . . .
C38 C33 C34 C39 179.6(4) . . . .
C30 C33 C34 C39 -1.3(7) . . . .
C33 C34 C35 C36 0.2(8) . . . .
C39 C34 C35 C36 -178.3(5) . . . .
C34 C35 C36 C37 -1.1(10) . . . .
C35 C36 C37 C38 0.6(10) . . . .
C36 C37 C38 C33 0.7(8) . . . .
C34 C33 C38 C37 -1.6(7) . . . .
C30 C33 C38 C37 179.2(5) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339146
