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#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/54/7205486.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_7205486
loop_
_publ_author_name
'Fujii, Kotaro'
'Aruga, Kumiko'
'Sekine, Akiko'
'Uekusa, Hidehiro'
'Sohno, Katsuya'
'Tanaka, Koichi'
_publ_section_title
;
 In situ observation and mechanistic elucidation of metastable colored
 species in crystalline state photochromism of
 trans-biindenylidenedione
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              731
_journal_paper_doi               10.1039/c0ce00642d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H24 O2'
_chemical_formula_sum            'C32 H24 O2'
_chemical_formula_weight         440.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3635(14)
_cell_length_b                   14.1791(17)
_cell_length_c                   15.1146(18)
_cell_measurement_reflns_used    30115
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.92
_cell_volume                     2273.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT & SADABS'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30115
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'absorption was corrected by SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0068(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.4903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4092
_reflns_number_total             5232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00642D.TXT
_cod_data_source_block           sad1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.40744(11) 0.89841(9) 0.13541(9) 0.0175(3) Uani 1 1 d . A 1
C2 C 0.41311(11) 0.97479(9) 0.20772(8) 0.0177(3) Uani 1 1 d . A 1
H2 H 0.4579 1.0318 0.1969 0.021 Uiso 1 1 calc R A 1
C3 C 0.49010(11) 0.92760(9) 0.30100(9) 0.0185(3) Uani 1 1 d . A 1
C4 C 0.53757(12) 0.96838(10) 0.39075(9) 0.0227(3) Uani 1 1 d . A 1
H4 H 0.5264 1.0337 0.3994 0.027 Uiso 1 1 calc R A 1
C5 C 0.60186(13) 0.91060(11) 0.46737(9) 0.0258(3) Uani 1 1 d . A 1
H5 H 0.6352 0.9372 0.5291 0.031 Uiso 1 1 calc R A 1
C6 C 0.61847(12) 0.81454(10) 0.45551(9) 0.0249(3) Uani 1 1 d . A 1
H6 H 0.6605 0.7764 0.5092 0.030 Uiso 1 1 calc R A 1
C7 C 0.57399(12) 0.77433(10) 0.36576(9) 0.0220(3) Uani 1 1 d . A 1
H7 H 0.5864 0.7093 0.3569 0.026 Uiso 1 1 calc R A 1
C8 C 0.51046(11) 0.83254(9) 0.28897(9) 0.0186(3) Uani 1 1 d . A 1
C9 C 0.46133(11) 0.80838(9) 0.18721(9) 0.0178(3) Uani 1 1 d . A 1
C10 C 0.28282(11) 1.00156(9) 0.20831(9) 0.0184(3) Uani 1 1 d . A 1
C11 C 0.26220(12) 1.09091(9) 0.23775(9) 0.0205(3) Uani 1 1 d . A 1
H11 H 0.3291 1.1355 0.2560 0.025 Uiso 1 1 calc R A 1
C12 C 0.14480(12) 1.11658(10) 0.24103(9) 0.0231(3) Uani 1 1 d . A 1
C13 C 0.04789(13) 1.05040(10) 0.21487(10) 0.0258(3) Uani 1 1 d . A 1
H13 H -0.0326 1.0669 0.2160 0.031 Uiso 1 1 calc R A 1
C14 C 0.06807(13) 0.96073(10) 0.18725(10) 0.0271(3) Uani 1 1 d . A 1
H14 H 0.0017 0.9158 0.1704 0.033 Uiso 1 1 calc R A 1
C15 C 0.18490(12) 0.93597(9) 0.18403(10) 0.0231(3) Uani 1 1 d . A 1
H15 H 0.1981 0.8741 0.1652 0.028 Uiso 1 1 calc R A 1
C16 C 0.12325(15) 1.21477(11) 0.27062(12) 0.0336(3) Uani 1 1 d . A 1
H16A H 0.0361 1.2205 0.2680 0.050 Uiso 1 1 calc R A 1
H16B H 0.1384 1.2609 0.2276 0.050 Uiso 1 1 calc R A 1
H16C H 0.1812 1.2267 0.3355 0.050 Uiso 1 1 calc R A 1
C21 C 0.36602(11) 0.90735(9) 0.04064(9) 0.0176(3) Uani 1 1 d . A 1
C22 C 0.34868(12) 0.82875(9) -0.03174(9) 0.0192(3) Uani 1 1 d D A 1
H22 H 0.4309 0.7959 -0.0193 0.023 Uiso 1 1 calc R A 1
C23 C 0.31244(11) 0.88284(9) -0.12477(9) 0.0195(3) Uani 1 1 d . A 1
C24 C 0.28471(12) 0.84649(10) -0.21559(9) 0.0241(3) Uani 1 1 d . A 1
H24 H 0.2872 0.7805 -0.2254 0.029 Uiso 1 1 calc R A 1
C25 C 0.25331(12) 0.90866(11) -0.29159(9) 0.0267(3) Uani 1 1 d . A 1
H25 H 0.2356 0.8848 -0.3538 0.032 Uiso 1 1 calc R A 1
C26 C 0.24733(12) 1.00571(11) -0.27801(10) 0.0264(3) Uani 1 1 d . A 1
H26 H 0.2254 1.0470 -0.3310 0.032 Uiso 1 1 calc R A 1
C27 C 0.27319(12) 1.04229(10) -0.18796(9) 0.0238(3) Uani 1 1 d . A 1
H27 H 0.2690 1.1082 -0.1783 0.029 Uiso 1 1 calc R A 1
C28 C 0.30562(11) 0.97937(9) -0.11186(9) 0.0200(3) Uani 1 1 d . A 1
C29 C 0.33462(11) 1.00032(9) -0.01050(9) 0.0195(3) Uani 1 1 d . A 1
C30 C 0.24835(15) 0.75685(12) -0.03572(12) 0.0205(4) Uani 0.922(4) 1 d P A 1
C31 C 0.13829(14) 0.78520(13) -0.02302(11) 0.0238(4) Uani 0.922(4) 1 d P A 1
H31 H 0.1283 0.8496 -0.0098 0.029 Uiso 0.922(4) 1 calc PR A 1
C32 C 0.04290(15) 0.72182(15) -0.02918(11) 0.0316(5) Uani 0.922(4) 1 d P A 1
C33 C 0.05924(17) 0.62761(13) -0.05095(12) 0.0348(5) Uani 0.922(4) 1 d P A 1
H33 H -0.0046 0.5827 -0.0551 0.042 Uiso 0.922(4) 1 calc PR A 1
C34 C 0.16593(18) 0.59914(12) -0.06640(13) 0.0361(5) Uani 0.922(4) 1 d P A 1
H34 H 0.1740 0.5355 -0.0829 0.043 Uiso 0.922(4) 1 calc PR A 1
C35 C 0.26191(18) 0.66305(11) -0.05792(12) 0.0283(4) Uani 0.922(4) 1 d P A 1
H35 H 0.3364 0.6430 -0.0672 0.034 Uiso 0.922(4) 1 calc PR A 1
C36 C -0.07467(17) 0.75411(18) -0.01374(14) 0.0502(6) Uani 0.922(4) 1 d P A 1
H36A H -0.0853 0.8222 -0.0250 0.075 Uiso 0.922(4) 1 calc PR A 1
H36B H -0.0672 0.7403 0.0516 0.075 Uiso 0.922(4) 1 calc PR A 1
H36C H -0.1479 0.7209 -0.0577 0.075 Uiso 0.922(4) 1 calc PR A 1
O1 O 0.46811(9) 0.73251(7) 0.15132(6) 0.0240(2) Uani 1 1 d . A 1
O2 O 0.33677(10) 1.07782(7) 0.02513(7) 0.0282(2) Uani 1 1 d . A 1
C30B C 0.2331(11) 0.7743(10) -0.0329(16) 0.032(5) Uiso 0.078(4) 1 d PGDU A 2
C31B C 0.2282(10) 0.6772(10) -0.0463(14) 0.028(4) Uiso 0.078(4) 1 d PGDU A 2
H31B H 0.2967 0.6453 -0.0549 0.034 Uiso 0.078(4) 1 calc PR A 2
C32B C 0.1229(11) 0.6269(8) -0.0469(12) 0.026(4) Uiso 0.078(4) 1 d PGDU A 2
C33B C 0.0226(9) 0.6736(10) -0.0342(11) 0.031(4) Uiso 0.078(4) 1 d PGDU A 2
H33B H -0.0493 0.6392 -0.0347 0.037 Uiso 0.078(4) 1 calc PR A 2
C34B C 0.0276(10) 0.7707(10) -0.0209(12) 0.036(4) Uiso 0.078(4) 1 d PGU A 2
H34B H -0.0410 0.8027 -0.0123 0.043 Uiso 0.078(4) 1 calc PR A 2
C35B C 0.1328(13) 0.8211(8) -0.0203(15) 0.032(4) Uiso 0.078(4) 1 d PGU A 2
H35B H 0.1362 0.8875 -0.0112 0.038 Uiso 0.078(4) 1 calc PR A 2
C36B C 0.114(2) 0.5208(9) -0.0617(18) 0.047(6) Uiso 0.078(4) 1 d PD A 2
H36D H 0.1635 0.4891 -0.0025 0.070 Uiso 0.078(4) 1 calc PR A 2
H36E H 0.1467 0.5037 -0.1113 0.070 Uiso 0.078(4) 1 calc PR A 2
H36F H 0.0256 0.5012 -0.0809 0.070 Uiso 0.078(4) 1 calc PR 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C1 C9 123.72(12) . . ?
C21 C1 C2 127.31(12) . . ?
C9 C1 C2 108.94(10) . . ?
C3 C2 C1 102.38(10) . . ?
C3 C2 C10 109.84(10) . . ?
C1 C2 C10 112.83(10) . . ?
C3 C2 H2 110.5 . . ?
C1 C2 H2 110.5 . . ?
C10 C2 H2 110.5 . . ?
C8 C3 C4 120.34(12) . . ?
C8 C3 C2 111.87(11) . . ?
C4 C3 C2 127.79(12) . . ?
C5 C4 C3 118.04(13) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.48(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.50(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 117.91(13) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C3 C8 C7 121.68(12) . . ?
C3 C8 C9 110.03(11) . . ?
C7 C8 C9 128.23(12) . . ?
O1 C9 C8 127.41(12) . . ?
O1 C9 C1 126.47(11) . . ?
C8 C9 C1 106.02(10) . . ?
C11 C10 C15 118.80(12) . . ?
C11 C10 C2 120.13(11) . . ?
C15 C10 C2 121.00(11) . . ?
C10 C11 C12 121.34(12) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.76(12) . . ?
C13 C12 C16 120.69(12) . . ?
C11 C12 C16 120.54(13) . . ?
C14 C13 C12 120.38(12) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.42(13) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.27(12) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C1 C21 C29 123.93(11) . . ?
C1 C21 C22 127.00(12) . . ?
C29 C21 C22 109.02(10) . . ?
C30 C22 C23 110.59(11) . . ?
C30 C22 C21 115.00(11) . . ?
C23 C22 C21 102.53(10) . . ?
C30 C22 H22 109.5 . . ?
C23 C22 H22 109.5 . . ?
C21 C22 H22 109.5 . . ?
C28 C23 C24 119.93(12) . . ?
C28 C23 C22 112.14(11) . . ?
C24 C23 C22 127.91(12) . . ?
C25 C24 C23 118.72(13) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 121.01(13) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.58(13) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 118.03(13) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C23 C28 C27 121.70(12) . . ?
C23 C28 C29 109.94(11) . . ?
C27 C28 C29 128.35(12) . . ?
O2 C29 C28 126.92(12) . . ?
O2 C29 C21 126.77(12) . . ?
C28 C29 C21 106.27(11) . . ?
C31 C30 C35 119.44(14) . . ?
C31 C30 C22 120.08(14) . . ?
C35 C30 C22 120.35(15) . . ?
C32 C31 C30 121.59(16) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 117.84(16) . . ?
C31 C32 C36 120.53(18) . . ?
C33 C32 C36 121.62(17) . . ?
C34 C33 C32 121.20(15) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.27(16) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.62(16) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C31B C30B C35B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B C36B 118.5(5) . . ?
C31B C32B C36B 121.5(5) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C30B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C30B C35B H35B 120.0 . . ?
C32B C36B H36D 109.5 . . ?
C32B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C32B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C21 1.3439(17) . ?
C1 C9 1.5079(17) . ?
C1 C2 1.5235(17) . ?
C2 C3 1.5220(17) . ?
C2 C10 1.5315(17) . ?
C2 H2 1.0000 . ?
C3 C8 1.3905(18) . ?
C3 C4 1.3932(18) . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3889(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3959(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4763(17) . ?
C9 O1 1.2196(16) . ?
C10 C11 1.3902(18) . ?
C10 C15 1.3946(18) . ?
C11 C12 1.4008(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 C16 1.5088(19) . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3908(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C29 1.5050(17) . ?
C21 C22 1.5243(17) . ?
C22 C30 1.5145(19) . ?
C22 C23 1.5231(17) . ?
C22 H22 1.0000 . ?
C23 C28 1.3886(19) . ?
C23 C24 1.3926(18) . ?
C24 C25 1.3892(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3968(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.4772(18) . ?
C29 O2 1.2200(16) . ?
C30 C31 1.391(2) . ?
C30 C35 1.394(2) . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(3) . ?
C32 C36 1.507(3) . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C36B 1.518(6) . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
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
C21 C1 C2 C3 -169.65(12) . . . . ?
C9 C1 C2 C3 8.27(12) . . . . ?
C21 C1 C2 C10 72.35(16) . . . . ?
C9 C1 C2 C10 -109.73(11) . . . . ?
C1 C2 C3 C8 -8.52(13) . . . . ?
C10 C2 C3 C8 111.57(12) . . . . ?
C1 C2 C3 C4 171.94(12) . . . . ?
C10 C2 C3 C4 -67.96(16) . . . . ?
C8 C3 C4 C5 -1.95(18) . . . . ?
C2 C3 C4 C5 177.55(12) . . . . ?
C3 C4 C5 C6 -0.22(19) . . . . ?
C4 C5 C6 C7 1.9(2) . . . . ?
C5 C6 C7 C8 -1.30(19) . . . . ?
C4 C3 C8 C7 2.55(18) . . . . ?
C2 C3 C8 C7 -177.02(11) . . . . ?
C4 C3 C8 C9 -174.90(11) . . . . ?
C2 C3 C8 C9 5.52(14) . . . . ?
C6 C7 C8 C3 -0.88(18) . . . . ?
C6 C7 C8 C9 176.07(12) . . . . ?
C3 C8 C9 O1 176.73(12) . . . . ?
C7 C8 C9 O1 -0.5(2) . . . . ?
C3 C8 C9 C1 0.07(13) . . . . ?
C7 C8 C9 C1 -177.18(12) . . . . ?
C21 C1 C9 O1 -4.2(2) . . . . ?
C2 C1 C9 O1 177.78(12) . . . . ?
C21 C1 C9 C8 172.49(11) . . . . ?
C2 C1 C9 C8 -5.52(13) . . . . ?
C3 C2 C10 C11 92.87(13) . . . . ?
C1 C2 C10 C11 -153.60(11) . . . . ?
C3 C2 C10 C15 -83.97(14) . . . . ?
C1 C2 C10 C15 29.56(16) . . . . ?
C15 C10 C11 C12 -1.65(19) . . . . ?
C2 C10 C11 C12 -178.55(11) . . . . ?
C10 C11 C12 C13 0.55(19) . . . . ?
C10 C11 C12 C16 -178.31(12) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C16 C12 C13 C14 179.59(13) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C13 C14 C15 C10 -0.3(2) . . . . ?
C11 C10 C15 C14 1.5(2) . . . . ?
C2 C10 C15 C14 178.37(12) . . . . ?
C9 C1 C21 C29 -168.28(11) . . . . ?
C2 C1 C21 C29 9.3(2) . . . . ?
C9 C1 C21 C22 8.8(2) . . . . ?
C2 C1 C21 C22 -173.60(11) . . . . ?
C1 C21 C22 C30 65.13(17) . . . . ?
C29 C21 C22 C30 -117.45(13) . . . . ?
C1 C21 C22 C23 -174.79(12) . . . . ?
C29 C21 C22 C23 2.63(12) . . . . ?
C30 C22 C23 C28 121.84(13) . . . . ?
C21 C22 C23 C28 -1.25(13) . . . . ?
C30 C22 C23 C24 -56.70(17) . . . . ?
C21 C22 C23 C24 -179.79(12) . . . . ?
C28 C23 C24 C25 1.43(18) . . . . ?
C22 C23 C24 C25 179.87(12) . . . . ?
C23 C24 C25 C26 -1.08(19) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C25 C26 C27 C28 0.23(19) . . . . ?
C24 C23 C28 C27 -0.98(18) . . . . ?
C22 C23 C28 C27 -179.65(11) . . . . ?
C24 C23 C28 C29 178.03(11) . . . . ?
C22 C23 C28 C29 -0.64(14) . . . . ?
C26 C27 C28 C23 0.13(19) . . . . ?
C26 C27 C28 C29 -178.68(12) . . . . ?
C23 C28 C29 O2 -179.88(13) . . . . ?
C27 C28 C29 O2 -1.0(2) . . . . ?
C23 C28 C29 C21 2.30(13) . . . . ?
C27 C28 C29 C21 -178.78(12) . . . . ?
C1 C21 C29 O2 -3.4(2) . . . . ?
C22 C21 C29 O2 179.09(12) . . . . ?
C1 C21 C29 C28 174.43(11) . . . . ?
C22 C21 C29 C28 -3.08(13) . . . . ?
C23 C22 C30 C31 -79.09(16) . . . . ?
C21 C22 C30 C31 36.44(18) . . . . ?
C23 C22 C30 C35 96.91(16) . . . . ?
C21 C22 C30 C35 -147.56(13) . . . . ?
C35 C30 C31 C32 1.9(2) . . . . ?
C22 C30 C31 C32 177.94(15) . . . . ?
C30 C31 C32 C33 -1.4(2) . . . . ?
C30 C31 C32 C36 179.12(15) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C36 C32 C33 C34 178.95(16) . . . . ?
C32 C33 C34 C35 1.9(2) . . . . ?
C33 C34 C35 C30 -1.4(2) . . . . ?
C31 C30 C35 C34 -0.4(2) . . . . ?
C22 C30 C35 C34 -176.47(15) . . . . ?
C35B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C30B C31B C32B C36B 179.7(17) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C36B C32B C33B C34B -179.7(17) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C30B 0.0 . . . . ?
C31B C30B C35B C34B 0.0 . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195682
