#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205487.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_7205487
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                 111.656(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3843(15)
_cell_length_b                   14.2937(19)
_cell_length_c                   15.125(2)
_cell_measurement_reflns_used    30435
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      1.92
_cell_volume                     2287.5(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0347
_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            30435
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'absorption was corrected by SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_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         0.317
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0068(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0471
_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)+(0.0764P)²+0.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3760
_reflns_number_total             5280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00642D.TXT
_cod_data_source_block           sad2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205487
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 0.40475(13) 0.89473(10) 0.13538(10) 0.0247(3) Uani 1 1 d D A 1
C2 C 0.41173(13) 0.97036(10) 0.20820(9) 0.0257(3) Uani 1 1 d . A 1
H2 H 0.4581 1.0263 0.1981 0.031 Uiso 1 1 calc R A 1
C3 C 0.48859(13) 0.92245(10) 0.30187(10) 0.0261(3) Uani 1 1 d . A 1
C4 C 0.53637(14) 0.96131(12) 0.39254(10) 0.0325(3) Uani 1 1 d . A 1
H4 H 0.5251 1.0258 0.4022 0.039 Uiso 1 1 calc R A 1
C5 C 0.60114(14) 0.90310(13) 0.46876(11) 0.0366(4) Uani 1 1 d . A 1
H5 H 0.6349 0.9286 0.5311 0.044 Uiso 1 1 calc R A 1
C6 C 0.61733(14) 0.80871(13) 0.45543(11) 0.0354(4) Uani 1 1 d . A 1
H6 H 0.6597 0.7701 0.5089 0.042 Uiso 1 1 calc R A 1
C7 C 0.57227(14) 0.76994(12) 0.36485(10) 0.0318(3) Uani 1 1 d . A 1
H7 H 0.5844 0.7055 0.3552 0.038 Uiso 1 1 calc R A 1
C8 C 0.50865(13) 0.82870(10) 0.28841(10) 0.0265(3) Uani 1 1 d . A 1
C9 C 0.45839(13) 0.80673(10) 0.18601(10) 0.0255(3) Uani 1 1 d . A 1
O1 O 0.46640(10) 0.73061(7) 0.14952(7) 0.0319(3) Uani 1 1 d . A 1
H22C H 0.4219 0.7334 0.0912 0.038 Uiso 0.130(3) 1 d PR B 1
C10 C 0.28206(13) 0.99927(10) 0.20760(9) 0.0250(3) Uani 1 1 d . A 1
C11 C 0.26426(14) 1.08832(10) 0.23758(10) 0.0275(3) Uani 1 1 d . A 1
H11 H 0.3330 1.1310 0.2574 0.033 Uiso 1 1 calc R A 1
C12 C 0.14774(14) 1.11633(11) 0.23929(10) 0.0305(3) Uani 1 1 d . A 1
C13 C 0.04816(14) 1.05270(12) 0.21132(11) 0.0351(4) Uani 1 1 d . A 1
H13 H -0.0320 1.0707 0.2117 0.042 Uiso 1 1 calc R A 1
C14 C 0.06518(15) 0.96353(12) 0.18300(12) 0.0365(4) Uani 1 1 d . A 1
H14 H -0.0031 0.9204 0.1647 0.044 Uiso 1 1 calc R A 1
C15 C 0.18145(14) 0.93647(11) 0.18110(11) 0.0314(3) Uani 1 1 d . A 1
H15 H 0.1923 0.8749 0.1617 0.038 Uiso 1 1 calc R A 1
C16 C 0.12911(17) 1.21380(12) 0.26988(13) 0.0443(4) Uani 1 1 d . A 1
H16A H 0.1821 1.2225 0.3371 0.066 Uiso 1 1 calc R A 1
H16B H 0.0402 1.2226 0.2612 0.066 Uiso 1 1 calc R A 1
H16C H 0.1529 1.2596 0.2313 0.066 Uiso 1 1 calc R A 1
C21 C 0.3637(8) 0.9046(3) 0.04020(15) 0.0240(8) Uani 0.870(3) 1 d P A 1
C22 C 0.3477(2) 0.82843(12) -0.03227(11) 0.0242(4) Uani 0.870(3) 1 d PD A 1
H22 H 0.4307 0.7966 -0.0190 0.029 Uiso 0.870(3) 1 calc PR B 1
C23 C 0.31166(19) 0.88349(14) -0.12514(13) 0.0241(4) Uani 0.870(3) 1 d P A 1
C24 C 0.2854(2) 0.84870(14) -0.21662(12) 0.0304(4) Uani 0.870(3) 1 d P A 1
H24 H 0.2884 0.7834 -0.2275 0.036 Uiso 0.870(3) 1 calc PR B 1
C25 C 0.2548(2) 0.9119(2) -0.29129(16) 0.0367(7) Uani 0.870(3) 1 d P A 1
H25 H 0.2380 0.8894 -0.3539 0.044 Uiso 0.870(3) 1 calc PR B 1
C26 C 0.2483(3) 1.0078(2) -0.27657(19) 0.0349(7) Uani 0.870(3) 1 d P A 1
H26 H 0.2264 1.0496 -0.3291 0.042 Uiso 0.870(3) 1 calc PR B 1
C27 C 0.2735(2) 1.04262(15) -0.18595(18) 0.0314(6) Uani 0.870(3) 1 d P A 1
H27 H 0.2691 1.1078 -0.1751 0.038 Uiso 0.870(3) 1 calc PR B 1
C28 C 0.3056(3) 0.97858(19) -0.11097(18) 0.0267(6) Uani 0.870(3) 1 d P A 1
C29 C 0.3343(6) 0.9979(3) -0.0087(2) 0.0275(8) Uani 0.870(3) 1 d P A 1
O2 O 0.33578(19) 1.07477(9) 0.02755(9) 0.0366(4) Uani 0.870(3) 1 d P A 1
C30 C 0.2484(3) 0.75614(18) -0.0381(2) 0.0250(7) Uani 0.797(5) 1 d P A 1
C31 C 0.13837(18) 0.78186(19) -0.02478(14) 0.0274(5) Uani 0.797(5) 1 d P A 1
H31 H 0.1275 0.8452 -0.0104 0.033 Uiso 0.797(5) 1 calc PR A 1
C32 C 0.04407(18) 0.71754(19) -0.03190(14) 0.0342(6) Uani 0.797(5) 1 d P A 1
C33 C 0.0615(2) 0.62504(18) -0.05541(15) 0.0377(7) Uani 0.797(5) 1 d P A 1
H33 H -0.0015 0.5796 -0.0603 0.045 Uiso 0.797(5) 1 calc PR A 1
C34 C 0.1679(3) 0.59897(17) -0.07140(18) 0.0413(7) Uani 0.797(5) 1 d P A 1
H34 H 0.1765 0.5364 -0.0893 0.050 Uiso 0.797(5) 1 calc PR A 1
C35 C 0.2633(3) 0.66355(19) -0.0616(2) 0.0345(6) Uani 0.797(5) 1 d P A 1
H35 H 0.3380 0.6448 -0.0709 0.041 Uiso 0.797(5) 1 calc PR A 1
C36 C -0.0727(2) 0.7472(2) -0.01507(18) 0.0547(8) Uani 0.797(5) 1 d P A 1
H36A H -0.0903 0.8133 -0.0323 0.082 Uiso 0.797(5) 1 calc PR A 1
H36B H -0.0593 0.7388 0.0523 0.082 Uiso 0.797(5) 1 calc PR A 1
H36C H -0.1445 0.7090 -0.0542 0.082 Uiso 0.797(5) 1 calc PR A 1
C24C C 0.2356(11) 0.8506(7) -0.2287(8) 0.026(3) Uiso 0.130(3) 1 d PGU B 2
H24C H 0.2152 0.7861 -0.2394 0.031 Uiso 0.130(3) 1 calc PR B 2
C25C C 0.2276(14) 0.9086(9) -0.3045(7) 0.022(3) Uiso 0.130(3) 1 d PGU B 2
H25C H 0.2017 0.8837 -0.3670 0.027 Uiso 0.130(3) 1 calc PR B 2
C26C C 0.2575(17) 1.0030(9) -0.2888(10) 0.026(4) Uiso 0.130(3) 1 d PGU B 2
H26C H 0.2520 1.0426 -0.3406 0.031 Uiso 0.130(3) 1 calc PR B 2
C27C C 0.2954(17) 1.0394(7) -0.1973(12) 0.027(4) Uiso 0.130(3) 1 d PGU B 2
H27C H 0.3158 1.1039 -0.1866 0.032 Uiso 0.130(3) 1 calc PR B 2
C28C C 0.3034(16) 0.9814(9) -0.1215(8) 0.022(4) Uiso 0.130(3) 1 d PGDU B 2
C23C C 0.2735(13) 0.8871(8) -0.1372(7) 0.024(3) Uiso 0.130(3) 1 d PGU B 2
C22C C 0.2875(14) 0.8435(6) -0.0476(9) 0.027(3) Uiso 0.130(3) 1 d PDU B 2
C29C C 0.344(4) 0.9992(15) -0.0188(12) 0.020(4) Uiso 0.130(3) 1 d PDU B 2
C21C C 0.352(6) 0.911(2) 0.0344(5) 0.026(4) Uiso 0.130(3) 1 d PDU B 2
O2C O 0.3902(11) 1.0709(7) 0.0216(7) 0.033(3) Uiso 0.130(3) 1 d PD B 2
C36C C -0.0379(14) 0.6559(10) 0.0244(10) 0.047(4) Uiso 0.130(3) 1 d P B 2
H36G H -0.0007 0.6591 0.0940 0.070 Uiso 0.130(3) 1 calc PR B 2
H36H H -0.0838 0.5967 0.0050 0.070 Uiso 0.130(3) 1 calc PR B 2
H36I H -0.0964 0.7083 0.0000 0.070 Uiso 0.130(3) 1 calc PR B 2
C31C C 0.1315(9) 0.7448(6) -0.0098(7) 0.017(2) Uiso 0.130(3) 1 d PGU B 2
H31C H 0.1091 0.7986 0.0173 0.06(5) Uiso 0.130(3) 1 calc PR B 2
C32C C 0.0665(8) 0.6613(7) -0.0155(7) 0.024(2) Uiso 0.130(3) 1 d PGU B 2
C33C C 0.0992(10) 0.5826(6) -0.0552(7) 0.028(3) Uiso 0.130(3) 1 d PGU B 2
H33C H 0.0548 0.5255 -0.0591 0.033 Uiso 0.130(3) 1 calc PR B 2
C34C C 0.1971(11) 0.5873(6) -0.0891(8) 0.027(3) Uiso 0.130(3) 1 d PGU B 2
H34C H 0.2195 0.5334 -0.1163 0.032 Uiso 0.130(3) 1 calc PR B 2
C35C C 0.2622(11) 0.6707(8) -0.0834(10) 0.019(3) Uiso 0.130(3) 1 d PGU B 2
H35C H 0.3291 0.6739 -0.1066 0.023 Uiso 0.130(3) 1 calc PR B 2
C30C C 0.2294(11) 0.7495(6) -0.0438(10) 0.020(4) Uiso 0.130(3) 1 d PGDU B 2
C30B C 0.2324(13) 0.7735(11) -0.0355(19) 0.035(5) Uiso 0.074(4) 1 d PGDU C 3
C31B C 0.2266(13) 0.6776(11) -0.0517(17) 0.035(5) Uiso 0.074(4) 1 d PGDU C 3
H31B H 0.2945 0.6465 -0.0617 0.042 Uiso 0.074(4) 1 calc PR C 3
C32B C 0.1215(14) 0.6271(9) -0.0534(15) 0.036(5) Uiso 0.074(4) 1 d PGDU C 3
C33B C 0.0222(11) 0.6725(11) -0.0388(14) 0.037(5) Uiso 0.074(4) 1 d PGDU C 3
H33B H -0.0497 0.6379 -0.0400 0.044 Uiso 0.074(4) 1 calc PR C 3
C35B C 0.0280(11) 0.7684(12) -0.0226(13) 0.038(5) Uiso 0.074(4) 1 d PGU C 3
H35B H -0.0399 0.7994 -0.0127 0.046 Uiso 0.074(4) 1 calc PR C 3
C34B C 0.1331(15) 0.8189(9) -0.0209(17) 0.035(5) Uiso 0.074(4) 1 d PGU C 3
H34B H 0.1371 0.8844 -0.0098 0.042 Uiso 0.074(4) 1 calc PR C 3
C36B C 0.117(2) 0.5213(10) -0.063(2) 0.057(8) Uiso 0.074(4) 1 d PD C 3
H36D H 0.1794 0.5010 -0.0901 0.085 Uiso 0.074(4) 1 calc PR C 3
H36E H 0.0326 0.5018 -0.1053 0.085 Uiso 0.074(4) 1 calc PR C 3
H36F H 0.1375 0.4927 -0.0004 0.085 Uiso 0.074(4) 1 calc PR C 3
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 123.8(3) . . ?
C21 C1 C2 127.1(2) . . ?
C9 C1 C2 109.08(11) . . ?
C1 C2 C3 102.23(11) . . ?
C1 C2 C10 113.23(11) . . ?
C3 C2 C10 110.38(11) . . ?
C1 C2 H2 110.3 . . ?
C3 C2 H2 110.3 . . ?
C10 C2 H2 110.3 . . ?
C8 C3 C4 120.32(14) . . ?
C8 C3 C2 111.50(12) . . ?
C4 C3 C2 128.18(14) . . ?
C3 C4 C5 118.22(15) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.29(14) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.74(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 117.84(15) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C3 C8 C7 121.53(14) . . ?
C3 C8 C9 109.82(12) . . ?
C7 C8 C9 128.61(14) . . ?
O1 C9 C8 126.28(13) . . ?
O1 C9 C1 126.83(13) . . ?
C8 C9 C1 106.76(12) . . ?
C9 O1 H22C 108.1 . . ?
C11 C10 C15 118.71(13) . . ?
C11 C10 C2 120.11(13) . . ?
C15 C10 C2 121.13(13) . . ?
C10 C11 C12 121.51(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 118.70(14) . . ?
C13 C12 C16 120.40(14) . . ?
C11 C12 C16 120.89(14) . . ?
C14 C13 C12 120.37(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.47(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.21(14) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C1 C21 C29 123.1(3) . . ?
C1 C21 C22 127.0(3) . . ?
C29 C21 C22 109.77(18) . . ?
C21 C22 C30 115.1(3) . . ?
C21 C22 C23 102.46(16) . . ?
C30 C22 C23 110.92(17) . . ?
C21 C22 H22 109.4 . . ?
C30 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
C28 C23 C24 119.99(17) . . ?
C28 C23 C22 112.09(17) . . ?
C24 C23 C22 127.92(17) . . ?
C25 C24 C23 118.23(19) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 121.49(19) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.46(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 117.70(19) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C23 C28 C27 122.13(18) . . ?
C23 C28 C29 109.9(2) . . ?
C27 C28 C29 127.9(3) . . ?
O2 C29 C28 126.5(3) . . ?
O2 C29 C21 127.8(3) . . ?
C28 C29 C21 105.7(3) . . ?
C31 C30 C35 119.2(2) . . ?
C31 C30 C22 120.4(2) . . ?
C35 C30 C22 120.4(2) . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 C36 120.4(2) . . ?
C33 C32 C36 121.7(2) . . ?
C34 C33 C32 121.18(19) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.5(2) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C25C C24C C23C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C27C C26C C25C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C28C C27C C26C 120.0 . . ?
C28C C27C H27C 120.0 . . ?
C26C C27C H27C 120.0 . . ?
C27C C28C C23C 120.0 . . ?
C27C C28C C29C 131.9(10) . . ?
C23C C28C C29C 108.0(10) . . ?
C28C C23C C24C 120.0 . . ?
C28C C23C C22C 108.8(9) . . ?
C24C C23C C22C 131.2(9) . . ?
C23C C22C C30C 121.4(10) . . ?
C23C C22C C21C 109.9(11) . . ?
C30C C22C C21C 128.3(15) . . ?
O2C C29C C28C 126.1(15) . . ?
O2C C29C C21C 121(2) . . ?
C28C C29C C21C 111.2(11) . . ?
C29C C21C C22C 100.5(6) . . ?
C32C C36C H36G 109.5 . . ?
C32C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C32C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C32C C31C C30C 120.0 . . ?
C32C C31C H31C 120.0 . . ?
C30C C31C H31C 120.0 . . ?
C31C C32C C33C 120.0 . . ?
C31C C32C C36C 119.7(8) . . ?
C33C C32C C36C 120.2(9) . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C35C C34C C33C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C34C C35C C30C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C30C C35C H35C 120.0 . . ?
C35C C30C C31C 120.0 . . ?
C35C C30C C22C 120.9(9) . . ?
C31C C30C C22C 118.7(9) . . ?
C31B C30B C34B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B C36B 121.0(6) . . ?
C33B C32B C36B 118.9(6) . . ?
C35B C33B C32B 120.0 . . ?
C35B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C35B C34B 120.0 . . ?
C33B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C34B C30B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C30B C34B H34B 120.0 . . ?
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 1.347(3) . ?
C1 C9 1.482(2) . ?
C1 C2 1.5243(19) . ?
C2 C3 1.5254(19) . ?
C2 C10 1.5297(19) . ?
C2 H2 1.0000 . ?
C3 C8 1.387(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4734(19) . ?
C9 O1 1.2384(17) . ?
O1 H22C 0.8400 . ?
C10 C11 1.391(2) . ?
C10 C15 1.393(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 C16 1.507(2) . ?
C13 C14 1.381(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C29 1.502(3) . ?
C21 C22 1.508(5) . ?
C22 C30 1.510(3) . ?
C22 C23 1.528(2) . ?
C22 H22 1.0000 . ?
C23 C28 1.382(3) . ?
C23 C24 1.395(2) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.484(3) . ?
C29 O2 1.225(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(3) . ?
C32 C36 1.504(3) . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24C C25C 1.3900 . ?
C24C C23C 1.3900 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.3900 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.3900 . ?
C26C H26C 0.9500 . ?
C27C C28C 1.3900 . ?
C27C H27C 0.9500 . ?
C28C C23C 1.3900 . ?
C28C C29C 1.469(10) . ?
C23C C22C 1.446(14) . ?
C22C C30C 1.509(2) . ?
C22C C21C 1.53(3) . ?
C29C O2C 1.210(2) . ?
C29C C21C 1.476(10) . ?
C36C C32C 1.520(16) . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C31C C32C 1.3900 . ?
C31C C30C 1.3900 . ?
C31C H31C 0.9500 . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C30C 1.3900 . ?
C35C H35C 0.9500 . ?
C30B C31B 1.3900 . ?
C30B C34B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C36B 1.519(6) . ?
C33B C35B 1.3900 . ?
C33B H33B 0.9500 . ?
C35B C34B 1.3900 . ?
C35B H35B 0.9500 . ?
C34B H34B 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 -169.2(5) . . . . ?
C9 C1 C2 C3 7.39(14) . . . . ?
C21 C1 C2 C10 72.0(5) . . . . ?
C9 C1 C2 C10 -111.34(13) . . . . ?
C1 C2 C3 C8 -7.55(15) . . . . ?
C10 C2 C3 C8 113.18(13) . . . . ?
C1 C2 C3 C4 172.60(14) . . . . ?
C10 C2 C3 C4 -66.67(18) . . . . ?
C8 C3 C4 C5 -1.8(2) . . . . ?
C2 C3 C4 C5 178.07(14) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 1.9(2) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C4 C3 C8 C7 2.6(2) . . . . ?
C2 C3 C8 C7 -177.27(13) . . . . ?
C4 C3 C8 C9 -175.26(13) . . . . ?
C2 C3 C8 C9 4.88(16) . . . . ?
C6 C7 C8 C3 -1.1(2) . . . . ?
C6 C7 C8 C9 176.27(14) . . . . ?
C3 C8 C9 O1 176.26(14) . . . . ?
C7 C8 C9 O1 -1.4(2) . . . . ?
C3 C8 C9 C1 0.11(16) . . . . ?
C7 C8 C9 C1 -177.55(14) . . . . ?
C21 C1 C9 O1 -4.4(5) . . . . ?
C2 C1 C9 O1 178.89(13) . . . . ?
C21 C1 C9 C8 171.8(4) . . . . ?
C2 C1 C9 C8 -4.98(15) . . . . ?
C1 C2 C10 C11 -153.55(13) . . . . ?
C3 C2 C10 C11 92.54(15) . . . . ?
C1 C2 C10 C15 29.14(18) . . . . ?
C3 C2 C10 C15 -84.77(16) . . . . ?
C15 C10 C11 C12 -1.6(2) . . . . ?
C2 C10 C11 C12 -179.00(13) . . . . ?
C10 C11 C12 C13 0.8(2) . . . . ?
C10 C11 C12 C16 -178.62(14) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C16 C12 C13 C14 179.78(15) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C13 C14 C15 C10 -0.1(2) . . . . ?
C11 C10 C15 C14 1.3(2) . . . . ?
C2 C10 C15 C14 178.62(13) . . . . ?
C9 C1 C21 C29 -167.2(5) . . . . ?
C2 C1 C21 C29 8.9(10) . . . . ?
C9 C1 C21 C22 8.7(10) . . . . ?
C2 C1 C21 C22 -175.1(4) . . . . ?
C1 C21 C22 C30 64.9(8) . . . . ?
C29 C21 C22 C30 -118.8(5) . . . . ?
C1 C21 C22 C23 -174.7(7) . . . . ?
C29 C21 C22 C23 1.7(6) . . . . ?
C21 C22 C23 C28 -0.5(4) . . . . ?
C30 C22 C23 C28 122.8(2) . . . . ?
C21 C22 C23 C24 179.9(4) . . . . ?
C30 C22 C23 C24 -56.8(3) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C24 C25 -179.8(2) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
C22 C23 C28 C27 -179.6(2) . . . . ?
C24 C23 C28 C29 178.7(3) . . . . ?
C22 C23 C28 C29 -1.0(4) . . . . ?
C26 C27 C28 C23 -0.5(3) . . . . ?
C26 C27 C28 C29 -178.8(4) . . . . ?
C23 C28 C29 O2 -179.3(5) . . . . ?
C27 C28 C29 O2 -0.8(8) . . . . ?
C23 C28 C29 C21 2.0(6) . . . . ?
C27 C28 C29 C21 -179.5(4) . . . . ?
C1 C21 C29 O2 -4.5(12) . . . . ?
C22 C21 C29 O2 179.0(5) . . . . ?
C1 C21 C29 C28 174.2(6) . . . . ?
C22 C21 C29 C28 -2.3(7) . . . . ?
C21 C22 C30 C31 35.3(3) . . . . ?
C23 C22 C30 C31 -80.4(3) . . . . ?
C21 C22 C30 C35 -147.9(3) . . . . ?
C23 C22 C30 C35 96.4(2) . . . . ?
C35 C30 C31 C32 1.6(3) . . . . ?
C22 C30 C31 C32 178.5(2) . . . . ?
C30 C31 C32 C33 -1.5(3) . . . . ?
C30 C31 C32 C36 178.7(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C36 C32 C33 C34 179.4(2) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C33 C34 C35 C30 -1.9(4) . . . . ?
C31 C30 C35 C34 0.1(3) . . . . ?
C22 C30 C35 C34 -176.8(3) . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C24C C25C C26C C27C 0.0 . . . . ?
C25C C26C C27C C28C 0.0 . . . . ?
C26C C27C C28C C23C 0.0 . . . . ?
C26C C27C C28C C29C 177(3) . . . . ?
C27C C28C C23C C24C 0.0 . . . . ?
C29C C28C C23C C24C -178(2) . . . . ?
C27C C28C C23C C22C -179.1(12) . . . . ?
C29C C28C C23C C22C 3(2) . . . . ?
C25C C24C C23C C28C 0.0 . . . . ?
C25C C24C C23C C22C 178.8(15) . . . . ?
C28C C23C C22C C30C 163.2(12) . . . . ?
C24C C23C C22C C30C -16(2) . . . . ?
C28C C23C C22C C21C -10(3) . . . . ?
C24C C23C C22C C21C 171(3) . . . . ?
C27C C28C C29C O2C -6(6) . . . . ?
C23C C28C C29C O2C 171(4) . . . . ?
C27C C28C C29C C21C -172(3) . . . . ?
C23C C28C C29C C21C 6(5) . . . . ?
O2C C29C C21C C22C -177(4) . . . . ?
C28C C29C C21C C22C -11(5) . . . . ?
C23C C22C C21C C29C 12(5) . . . . ?
C30C C22C C21C C29C -160(3) . . . . ?
C30C C31C C32C C33C 0.0 . . . . ?
C30C C31C C32C C36C 178.2(11) . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C36C C32C C33C C34C -178.2(11) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C30C 0.0 . . . . ?
C34C C35C C30C C31C 0.0 . . . . ?
C34C C35C C30C C22C -172.5(12) . . . . ?
C32C C31C C30C C35C 0.0 . . . . ?
C32C C31C C30C C22C 172.6(12) . . . . ?
C23C C22C C30C C35C 59.7(16) . . . . ?
C21C C22C C30C C35C -128(3) . . . . ?
C23C C22C C30C C31C -112.9(13) . . . . ?
C21C C22C C30C C31C 59(4) . . . . ?
C34B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C30B C31B C32B C36B -175(2) . . . . ?
C31B C32B C33B C35B 0.0 . . . . ?
C36B C32B C33B C35B 175(2) . . . . ?
C32B C33B C35B C34B 0.0 . . . . ?
C33B C35B C34B C30B 0.0 . . . . ?
C31B C30B C34B C35B 0.0 . . . . ?
