#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:59:35 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301173 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/05/7160559.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_7160559
loop_
_publ_author_name
'Li, Fujuan'
'Yang, Danna'
'Qu, Hongyan'
'Zhu, Mingqi'
'Zheng, Suqing'
_publ_section_title
;
 Phosphine-catalyzed reaction of cyclopropenones with water: divergent
 synthesis of highly functionalized γ-butenolides, trisubstituted
 α,β-unsaturated acids and anhydride.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5582
_journal_page_last               5589
_journal_paper_doi               10.1039/d5ob00306g
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C45 H32 O4'
_chemical_formula_sum            'C45 H32 O4'
_chemical_formula_weight         636.70
_chemical_name_systematic
'(E)-2-((E)-1,2-diphenylvinyl)-5-oxo-3,4-diphenyl-2,5-dihydrofuran-2-yl 2,3-diphenylacrylate'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                108.644(2)
_cell_angle_beta                 93.890(2)
_cell_angle_gamma                101.156(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7242(5)
_cell_length_b                   14.3519(7)
_cell_length_c                   22.1388(10)
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      22.003
_cell_measurement_theta_min      2.462
_cell_volume                     3429.1(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker D8 Venture, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker D8 Venture, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.039
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.9372.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_recrystallization_method
'Petroleum ether and ethyl acetate mixed solvent recrystallized'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         15726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+0.6293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8781
_reflns_number_total             15726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00306g2.cif
_cod_data_source_block           mo_20240809_wq_240807147900_0m
_cod_depositor_comments          'Adding full bibliography for 7160559.cif.'
_cod_database_code               7160559
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C33(H33), C65(H65), C20(H20), C12(H12), C61(H61),
 C90(H90), C24(H24), C78(H78), C63(H63), C57(H57), C71(H71), C26(H26), C6(H6),
 C15(H15), C69(H69), C86(H86), C41(H41), C10(H10), C55(H55), C30(H30), C60(H60),
  C39(H39), C58(H58), C66(H66), C13(H13), C59(H59), C45(H45), C67(H67),
 C68(H68), C89(H89), C23(H23), C21(H21), C51(H51), C87(H87), C72(H72), C29(H29),
  C35(H35), C88(H88), C14(H14), C80(H80), C73(H73), C27(H27), C42(H42),
 C28(H28), C22(H22), C75(H75), C84(H84), C43(H43), C44(H44), C9(H9), C54(H54),
 C36(H36), C8(H8), C7(H7), C53(H53), C52(H52), C74(H74), C81(H81), C38(H38),
 C37(H37), C82(H82), C83(H83)
;
_olex2_submission_original_sample_id zsq-1
_olex2_submission_special_instructions 'No special instructions were received'
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
O8 O 0.71283(12) 0.73033(10) 0.49936(6) 0.0355(3) Uani 1 1 d . . . . .
O6 O 0.70288(12) 0.66854(11) 0.38787(6) 0.0369(3) Uani 1 1 d . . . . .
O4 O 0.29588(13) 0.28748(11) 0.01252(7) 0.0415(4) Uani 1 1 d . . . . .
O5 O 0.73766(13) 0.69498(12) 0.29582(7) 0.0442(4) Uani 1 1 d . . . . .
O2 O 0.25596(12) 0.23787(11) -0.09967(7) 0.0407(4) Uani 1 1 d . . . . .
O1 O 0.18254(14) 0.11191(13) -0.19256(7) 0.0501(4) Uani 1 1 d . . . . .
O7 O 0.72905(16) 0.87434(13) 0.47603(8) 0.0567(5) Uani 1 1 d . . . . .
O3 O 0.27578(15) 0.11829(13) -0.01842(8) 0.0574(5) Uani 1 1 d . . . . .
C2 C 0.89356(17) 0.75097(15) 0.38681(9) 0.0313(4) Uani 1 1 d . . . . .
C3 C 0.88978(17) 0.74701(15) 0.44649(9) 0.0309(4) Uani 1 1 d . . . . .
C64 C 0.12461(18) 0.39651(16) -0.08514(10) 0.0367(5) Uani 1 1 d . . . . .
C1 C 0.77491(18) 0.70386(15) 0.34970(9) 0.0338(4) Uani 1 1 d . . . . .
C17 C 0.77434(17) 0.57814(15) 0.45020(9) 0.0323(4) Uani 1 1 d . . . . .
C19 C 0.84356(18) 0.52360(15) 0.40178(10) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.99026(18) 0.79015(16) 0.35630(9) 0.0367(5) Uani 1 1 d . . . . .
C11 C 0.97583(17) 0.79844(15) 0.50540(9) 0.0329(4) Uani 1 1 d . . . . .
C47 C 0.06597(18) 0.14878(16) -0.10459(10) 0.0365(5) Uani 1 1 d . . . . .
C32 C 0.64385(17) 0.86099(16) 0.56976(9) 0.0348(5) Uani 1 1 d . . . . .
C4 C 0.77134(17) 0.68344(16) 0.44803(9) 0.0329(4) Uani 1 1 d . . . . .
C34 C 0.63029(19) 0.79464(16) 0.60965(9) 0.0376(5) Uani 1 1 d . . . . .
C18 C 0.71502(17) 0.54312(16) 0.49105(10) 0.0361(5) Uani 1 1 d . . . . .
H18 H 0.675752 0.588776 0.517016 0.043 Uiso 1 1 calc R U . . .
C48 C 0.09544(18) 0.21494(16) -0.04422(10) 0.0361(5) Uani 1 1 d . . . . .
C85 C 0.53920(19) 0.14470(17) 0.13042(10) 0.0397(5) Uani 1 1 d . . . . .
C77 C 0.40053(19) 0.22633(17) 0.07984(10) 0.0386(5) Uani 1 1 d . . . . .
C16 C 1.05232(19) 0.89032(15) 0.51301(10) 0.0388(5) Uani 1 1 d . . . . .
H16 H 1.052371 0.916728 0.479245 0.047 Uiso 1 1 calc R U . . .
C62 C 0.21396(18) 0.39128(16) -0.03531(10) 0.0376(5) Uani 1 1 d . . . . .
C46 C 0.16795(19) 0.15965(17) -0.13942(10) 0.0383(5) Uani 1 1 d . . . . .
C31 C 0.70010(18) 0.82686(16) 0.51041(10) 0.0378(5) Uani 1 1 d . . . . .
C40 C 0.54203(18) 1.00017(16) 0.62747(10) 0.0397(5) Uani 1 1 d . . . . .
C79 C 0.4194(2) 0.32908(17) 0.12846(10) 0.0421(5) Uani 1 1 d . . . . .
C56 C 0.03337(18) 0.22141(16) 0.01212(9) 0.0359(5) Uani 1 1 d . . . . .
C49 C 0.21460(18) 0.28297(17) -0.03956(9) 0.0376(5) Uani 1 1 d . . . . .
C33 C 0.60374(19) 0.94495(17) 0.57744(10) 0.0403(5) Uani 1 1 d . . . . .
H33 H 0.617667 0.973312 0.545047 0.048 Uiso 1 1 calc R U . . .
C70 C 0.32003(19) 0.57748(17) 0.01644(11) 0.0417(5) Uani 1 1 d . . . . .
C25 C 0.69991(18) 0.44658(16) 0.50285(10) 0.0386(5) Uani 1 1 d . . . . .
C76 C 0.3167(2) 0.20131(18) 0.01965(11) 0.0429(5) Uani 1 1 d . . . . .
C65 C 0.01114(19) 0.40146(17) -0.07326(11) 0.0438(5) Uani 1 1 d . . . . .
H65 H -0.010158 0.403208 -0.032799 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7950(2) 0.47544(17) 0.33722(10) 0.0433(5) Uani 1 1 d . . . . .
H20 H 0.716837 0.474767 0.324073 0.052 Uiso 1 1 calc R U . . .
C12 C 0.97867(19) 0.76115(17) 0.55644(10) 0.0398(5) Uani 1 1 d . . . . .
H12 H 0.927969 0.699527 0.552536 0.048 Uiso 1 1 calc R U . . .
C61 C 0.0445(2) 0.31254(17) 0.06258(10) 0.0419(5) Uani 1 1 d . . . . .
H61 H 0.091971 0.372120 0.060735 0.050 Uiso 1 1 calc R U . . .
C90 C 0.5966(2) 0.06584(18) 0.11068(11) 0.0461(6) Uani 1 1 d . . . . .
H90 H 0.579058 0.021744 0.067782 0.055 Uiso 1 1 calc R U . . .
C50 C -0.04225(19) 0.07139(17) -0.13489(9) 0.0395(5) Uani 1 1 d . . . . .
C24 C 0.95991(19) 0.52433(17) 0.41955(11) 0.0439(5) Uani 1 1 d . . . . .
H24 H 0.994458 0.557286 0.462664 0.053 Uiso 1 1 calc R U . . .
C78 C 0.4525(2) 0.15217(18) 0.08233(10) 0.0433(5) Uani 1 1 d . . . . .
H78 H 0.428693 0.093187 0.046025 0.052 Uiso 1 1 calc R U . . .
C63 C 0.29462(19) 0.46805(17) 0.00610(11) 0.0430(5) Uani 1 1 d . . . . .
H63 H 0.343688 0.449343 0.033365 0.052 Uiso 1 1 calc R U . . .
C57 C -0.0352(2) 0.13425(17) 0.01709(10) 0.0421(5) Uani 1 1 d . . . . .
H57 H -0.042329 0.072152 -0.016003 0.050 Uiso 1 1 calc R U . . .
C71 C 0.2549(2) 0.62524(18) -0.01382(12) 0.0482(6) Uani 1 1 d . . . . .
H71 H 0.188419 0.586895 -0.043947 0.058 Uiso 1 1 calc R U . . .
C26 C 0.76006(19) 0.37099(18) 0.47780(12) 0.0471(6) Uani 1 1 d . . . . .
H26 H 0.814115 0.378742 0.449317 0.057 Uiso 1 1 calc R U . . .
C6 C 1.09846(19) 0.76514(19) 0.36272(10) 0.0477(6) Uani 1 1 d . . . . .
H6 H 1.110388 0.724955 0.387736 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1278(2) 0.94280(17) 0.56953(11) 0.0493(6) Uani 1 1 d . . . . .
H15 H 1.178592 1.004652 0.573954 0.059 Uiso 1 1 calc R U . . .
C69 C 0.1531(2) 0.39295(19) -0.14559(11) 0.0499(6) Uani 1 1 d . . . . .
H69 H 0.229474 0.388861 -0.154813 0.060 Uiso 1 1 calc R U . . .
C86 C 0.5655(2) 0.20746(19) 0.19488(11) 0.0505(6) Uani 1 1 d . . . . .
H86 H 0.527535 0.260700 0.210197 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5398(2) 0.99119(18) 0.68826(11) 0.0492(6) Uani 1 1 d . . . . .
H41 H 0.576546 0.944546 0.698707 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9741(2) 0.84943(18) 0.31872(10) 0.0499(6) Uani 1 1 d . . . . .
H10 H 0.901108 0.865844 0.313328 0.060 Uiso 1 1 calc R U . . .
C55 C -0.1509(2) 0.0958(2) -0.13156(11) 0.0518(6) Uani 1 1 d . . . . .
H55 H -0.155936 0.163009 -0.111395 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6185(2) 0.43076(18) 0.54389(11) 0.0483(6) Uani 1 1 d . . . . .
H30 H 0.576102 0.480149 0.561000 0.058 Uiso 1 1 calc R U . . .
C60 C -0.0138(2) 0.31555(19) 0.11519(11) 0.0497(6) Uani 1 1 d . . . . .
H60 H -0.006395 0.377300 0.148658 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5203(2) 0.74130(18) 0.61185(11) 0.0535(6) Uani 1 1 d . . . . .
H39 H 0.453790 0.752645 0.591609 0.064 Uiso 1 1 calc R U . . .
C58 C -0.0929(2) 0.13722(19) 0.06955(11) 0.0504(6) Uani 1 1 d . . . . .
H58 H -0.139057 0.077563 0.072028 0.060 Uiso 1 1 calc R U . . .
C66 C -0.0713(2) 0.40388(19) -0.12013(12) 0.0542(6) Uani 1 1 d . . . . .
H66 H -0.147938 0.407388 -0.111341 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0554(2) 0.81407(19) 0.61269(11) 0.0530(6) Uani 1 1 d . . . . .
H13 H 1.057121 0.787741 0.646456 0.064 Uiso 1 1 calc R U . . .
C59 C -0.0828(2) 0.2285(2) 0.11886(11) 0.0544(6) Uani 1 1 d . . . . .
H59 H -0.122818 0.231015 0.154529 0.065 Uiso 1 1 calc R U . . .
C45 C 0.4869(2) 1.07009(19) 0.61415(12) 0.0532(6) Uani 1 1 d . . . . .
H45 H 0.488158 1.077735 0.573563 0.064 Uiso 1 1 calc R U . . .
C67 C -0.0413(2) 0.40114(19) -0.17984(12) 0.0560(7) Uani 1 1 d . . . . .
H67 H -0.097077 0.403247 -0.211658 0.067 Uiso 1 1 calc R U . . .
C68 C 0.0706(3) 0.3953(2) -0.19230(11) 0.0572(7) Uani 1 1 d . . . . .
H68 H 0.091233 0.392962 -0.232965 0.069 Uiso 1 1 calc R U . . .
C89 C 0.6782(2) 0.0506(2) 0.15212(12) 0.0546(6) Uani 1 1 d . . . . .
H89 H 0.715942 -0.002946 0.137455 0.066 Uiso 1 1 calc R U . . .
C23 C 1.0255(2) 0.4771(2) 0.37450(13) 0.0550(6) Uani 1 1 d . . . . .
H23 H 1.103937 0.477831 0.387193 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8611(2) 0.42875(19) 0.29252(12) 0.0556(7) Uani 1 1 d . . . . .
H21 H 0.827670 0.396646 0.249167 0.067 Uiso 1 1 calc R U . . .
C51 C -0.0372(2) -0.02797(19) -0.16625(12) 0.0554(6) Uani 1 1 d . . . . .
H51 H 0.036089 -0.045032 -0.170130 0.067 Uiso 1 1 calc R U . . .
C87 C 0.6472(2) 0.1913(2) 0.23605(12) 0.0568(7) Uani 1 1 d . . . . .
H87 H 0.664283 0.233953 0.279302 0.068 Uiso 1 1 calc R U . . .
C72 C 0.2866(2) 0.7285(2) -0.00015(13) 0.0578(7) Uani 1 1 d . . . . .
H72 H 0.241235 0.759694 -0.020851 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5991(2) 0.3436(2) 0.55989(12) 0.0569(7) Uani 1 1 d . . . . .
H29 H 0.543914 0.334207 0.587536 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7268(2) 0.7773(2) 0.64046(11) 0.0572(7) Uani 1 1 d . . . . .
H35 H 0.802772 0.813174 0.640282 0.069 Uiso 1 1 calc R U . . .
C88 C 0.7041(2) 0.1142(2) 0.21511(13) 0.0565(7) Uani 1 1 d . . . . .
H88 H 0.760443 0.104878 0.243632 0.068 Uiso 1 1 calc R U . . .
C14 C 1.1294(2) 0.90517(19) 0.61950(12) 0.0567(7) Uani 1 1 d . . . . .
H14 H 1.180530 0.941397 0.658013 0.068 Uiso 1 1 calc R U . . .
C80 C 0.3266(2) 0.3611(2) 0.15798(11) 0.0549(6) Uani 1 1 d . . . . .
H80 H 0.251969 0.317088 0.147729 0.066 Uiso 1 1 calc R U . . .
C73 C 0.3837(2) 0.7859(2) 0.04333(14) 0.0594(7) Uani 1 1 d . . . . .
H73 H 0.405029 0.856034 0.052181 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7409(2) 0.2845(2) 0.49450(14) 0.0587(7) Uani 1 1 d . . . . .
H27 H 0.783110 0.234709 0.477843 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4838(2) 1.0507(2) 0.73331(13) 0.0604(7) Uani 1 1 d . . . . .
H42 H 0.483892 1.045063 0.774462 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6608(2) 0.2709(2) 0.53518(14) 0.0627(7) Uani 1 1 d . . . . .
H28 H 0.648156 0.211966 0.546122 0.075 Uiso 1 1 calc R U . . .
C22 C 0.9759(2) 0.4289(2) 0.31109(13) 0.0616(7) Uani 1 1 d . . . . .
H22 H 1.020113 0.396347 0.280581 0.074 Uiso 1 1 calc R U . . .
C75 C 0.4177(2) 0.6373(2) 0.06055(13) 0.0599(7) Uani 1 1 d . . . . .
H75 H 0.463044 0.606809 0.081826 0.072 Uiso 1 1 calc R U . . .
C84 C 0.5282(3) 0.3955(2) 0.14451(13) 0.0651(8) Uani 1 1 d . . . . .
H84 H 0.592049 0.375842 0.124447 0.078 Uiso 1 1 calc R U . . .
C43 C 0.4278(2) 1.1184(2) 0.71822(14) 0.0674(8) Uani 1 1 d . . . . .
H43 H 0.388105 1.157184 0.748643 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4302(2) 1.1288(2) 0.65905(14) 0.0692(8) Uani 1 1 d . . . . .
H44 H 0.393392 1.175644 0.648934 0.083 Uiso 1 1 calc R U . . .
C9 C 1.0652(3) 0.8839(2) 0.28952(12) 0.0710(9) Uani 1 1 d . . . . .
H9 H 1.054922 0.925258 0.265112 0.085 Uiso 1 1 calc R U . . .
C54 C -0.2523(2) 0.0207(3) -0.15804(13) 0.0678(8) Uani 1 1 d . . . . .
H54 H -0.326104 0.037110 -0.155712 0.081 Uiso 1 1 calc R U . . .
C36 C 0.7106(4) 0.7056(3) 0.67208(13) 0.0810(11) Uani 1 1 d . . . . .
H36 H 0.775779 0.693211 0.692864 0.097 Uiso 1 1 calc R U . . .
C8 C 1.1714(3) 0.8580(3) 0.29593(13) 0.0817(11) Uani 1 1 d . . . . .
H8 H 1.232742 0.880663 0.275196 0.098 Uiso 1 1 calc R U . . .
C7 C 1.1878(2) 0.7993(2) 0.33244(12) 0.0684(8) Uani 1 1 d . . . . .
H7 H 1.260664 0.782180 0.336836 0.082 Uiso 1 1 calc R U . . .
C53 C -0.2451(3) -0.0774(2) -0.18765(14) 0.0739(9) Uani 1 1 d . . . . .
H53 H -0.314043 -0.128162 -0.205223 0.089 Uiso 1 1 calc R U . . .
C52 C -0.1384(3) -0.1016(2) -0.19167(14) 0.0746(9) Uani 1 1 d . . . . .
H52 H -0.134074 -0.168952 -0.211941 0.090 Uiso 1 1 calc R U . . .
C74 C 0.4496(2) 0.7404(2) 0.07387(15) 0.0684(8) Uani 1 1 d . . . . .
H74 H 0.516246 0.779328 0.103721 0.082 Uiso 1 1 calc R U . . .
C81 C 0.3431(3) 0.4574(3) 0.20252(13) 0.0777(9) Uani 1 1 d . . . . .
H81 H 0.279322 0.478639 0.221888 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5059(4) 0.6717(2) 0.64311(14) 0.0790(10) Uani 1 1 d . . . . .
H38 H 0.429931 0.636490 0.643918 0.095 Uiso 1 1 calc R U . . .
C37 C 0.5987(5) 0.6536(2) 0.67236(14) 0.0902(12) Uani 1 1 d . . . . .
H37 H 0.587573 0.605431 0.693138 0.108 Uiso 1 1 calc R U . . .
C82 C 0.4511(4) 0.5216(2) 0.21842(15) 0.0903(12) Uani 1 1 d . . . . .
H82 H 0.461869 0.586696 0.248822 0.108 Uiso 1 1 calc R U . . .
C83 C 0.5435(4) 0.4911(2) 0.19020(16) 0.0905(12) Uani 1 1 d . . . . .
H83 H 0.618166 0.535165 0.201700 0.109 Uiso 1 1 calc R U . . .
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
C31 O8 C4 120.47(15) . . ?
C1 O6 C4 108.92(15) . . ?
C76 O4 C49 120.54(17) . . ?
C46 O2 C49 109.07(15) . . ?
C3 C2 C1 107.96(17) . . ?
C3 C2 C5 131.61(18) . . ?
C5 C2 C1 120.42(17) . . ?
C2 C3 C11 130.13(18) . . ?
C2 C3 C4 108.49(17) . . ?
C11 C3 C4 121.22(16) . . ?
C65 C64 C62 121.38(18) . . ?
C65 C64 C69 118.3(2) . . ?
C69 C64 C62 120.32(19) . . ?
O6 C1 C2 108.87(16) . . ?
O5 C1 O6 120.63(18) . . ?
O5 C1 C2 130.49(19) . . ?
C19 C17 C4 112.95(16) . . ?
C18 C17 C19 127.16(19) . . ?
C18 C17 C4 119.85(18) . . ?
C20 C19 C17 120.94(19) . . ?
C24 C19 C17 120.60(19) . . ?
C24 C19 C20 118.4(2) . . ?
C6 C5 C2 120.0(2) . . ?
C6 C5 C10 119.2(2) . . ?
C10 C5 C2 120.8(2) . . ?
C16 C11 C3 120.01(18) . . ?
C16 C11 C12 118.04(19) . . ?
C12 C11 C3 121.82(18) . . ?
C48 C47 C46 108.28(19) . . ?
C48 C47 C50 130.18(19) . . ?
C50 C47 C46 121.43(18) . . ?
C34 C32 C31 116.98(18) . . ?
C33 C32 C34 128.08(19) . . ?
C33 C32 C31 114.73(18) . . ?
O8 C4 O6 109.08(15) . . ?
O8 C4 C3 113.88(16) . . ?
O8 C4 C17 107.49(15) . . ?
O6 C4 C3 104.75(15) . . ?
O6 C4 C17 106.75(16) . . ?
C3 C4 C17 114.55(16) . . ?
C39 C34 C32 120.0(2) . . ?
C39 C34 C35 118.2(2) . . ?
C35 C34 C32 121.6(2) . . ?
C17 C18 H18 114.0 . . ?
C17 C18 C25 132.0(2) . . ?
C25 C18 H18 114.0 . . ?
C47 C48 C56 129.1(2) . . ?
C47 C48 C49 108.53(18) . . ?
C56 C48 C49 122.17(18) . . ?
C90 C85 C78 117.0(2) . . ?
C90 C85 C86 117.5(2) . . ?
C86 C85 C78 125.4(2) . . ?
C79 C77 C76 117.87(19) . . ?
C78 C77 C79 127.4(2) . . ?
C78 C77 C76 114.69(19) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C64 C62 C49 112.81(17) . . ?
C63 C62 C64 127.1(2) . . ?
C63 C62 C49 119.8(2) . . ?
O2 C46 C47 108.80(17) . . ?
O1 C46 O2 120.6(2) . . ?
O1 C46 C47 130.6(2) . . ?
O8 C31 C32 109.85(17) . . ?
O7 C31 O8 123.57(19) . . ?
O7 C31 C32 126.6(2) . . ?
C41 C40 C33 124.8(2) . . ?
C45 C40 C33 117.2(2) . . ?
C45 C40 C41 117.9(2) . . ?
C80 C79 C77 120.2(2) . . ?
C84 C79 C77 121.4(2) . . ?
C84 C79 C80 118.4(2) . . ?
C61 C56 C48 121.98(19) . . ?
C57 C56 C48 119.66(19) . . ?
C57 C56 C61 118.31(19) . . ?
O4 C49 O2 109.55(16) . . ?
O4 C49 C48 112.86(17) . . ?
O4 C49 C62 107.82(17) . . ?
O2 C49 C48 104.56(16) . . ?
O2 C49 C62 105.91(16) . . ?
C48 C49 C62 115.77(17) . . ?
C32 C33 C40 131.3(2) . . ?
C32 C33 H33 114.3 . . ?
C40 C33 H33 114.3 . . ?
C71 C70 C63 125.7(2) . . ?
C71 C70 C75 117.6(2) . . ?
C75 C70 C63 116.7(2) . . ?
C26 C25 C18 126.18(19) . . ?
C26 C25 C30 117.6(2) . . ?
C30 C25 C18 116.2(2) . . ?
O4 C76 C77 110.08(18) . . ?
O3 C76 O4 123.9(2) . . ?
O3 C76 C77 126.0(2) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(2) . . ?
C66 C65 H65 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C56 C61 H61 119.8 . . ?
C60 C61 C56 120.4(2) . . ?
C60 C61 H61 119.8 . . ?
C85 C90 H90 119.0 . . ?
C89 C90 C85 122.0(2) . . ?
C89 C90 H90 119.0 . . ?
C55 C50 C47 120.7(2) . . ?
C55 C50 C51 118.9(2) . . ?
C51 C50 C47 120.3(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C85 C78 H78 113.6 . . ?
C77 C78 C85 132.7(2) . . ?
C77 C78 H78 113.6 . . ?
C62 C63 C70 131.1(2) . . ?
C62 C63 H63 114.5 . . ?
C70 C63 H63 114.5 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(2) . . ?
C58 C57 H57 119.4 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.7(2) . . ?
C68 C69 H69 119.6 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(2) . . ?
C87 C86 H86 120.0 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C50 C55 H55 120.1 . . ?
C50 C55 C54 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(2) . . ?
C29 C30 H30 119.3 . . ?
C61 C60 H60 119.8 . . ?
C59 C60 C61 120.4(2) . . ?
C59 C60 H60 119.8 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.3(3) . . ?
C38 C39 H39 119.3 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.9(2) . . ?
C59 C58 H58 120.0 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(2) . . ?
C67 C66 H66 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C60 C59 C58 119.7(2) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C40 C45 H45 119.2 . . ?
C44 C45 C40 121.7(3) . . ?
C44 C45 H45 119.2 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(2) . . ?
C68 C67 H67 120.3 . . ?
C69 C68 H68 119.7 . . ?
C67 C68 C69 120.5(2) . . ?
C67 C68 H68 119.7 . . ?
C90 C89 H89 120.2 . . ?
C88 C89 C90 119.6(2) . . ?
C88 C89 H89 120.2 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C86 C87 H87 119.3 . . ?
C88 C87 C86 121.3(2) . . ?
C88 C87 H87 119.3 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C89 C88 H88 120.2 . . ?
C87 C88 C89 119.5(2) . . ?
C87 C88 H88 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.5(3) . . ?
C81 C80 H80 119.8 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.7(2) . . ?
C74 C73 H73 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C70 C75 H75 119.2 . . ?
C74 C75 C70 121.6(3) . . ?
C74 C75 H75 119.2 . . ?
C79 C84 H84 119.9 . . ?
C79 C84 C83 120.2(3) . . ?
C83 C84 H84 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 119.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C73 C74 C75 119.8(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(3) . . ?
C82 C81 H81 119.8 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.9(3) . . ?
C83 C82 H82 120.1 . . ?
C84 C83 H83 119.7 . . ?
C82 C83 C84 120.5(3) . . ?
C82 C83 H83 119.7 . . ?
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
O8 C4 1.418(2) . ?
O8 C31 1.367(2) . ?
O6 C1 1.375(2) . ?
O6 C4 1.439(2) . ?
O4 C49 1.421(2) . ?
O4 C76 1.360(3) . ?
O5 C1 1.200(2) . ?
O2 C46 1.377(3) . ?
O2 C49 1.443(2) . ?
O1 C46 1.200(2) . ?
O7 C31 1.198(2) . ?
O3 C76 1.201(3) . ?
C2 C3 1.344(3) . ?
C2 C1 1.481(3) . ?
C2 C5 1.469(3) . ?
C3 C11 1.477(3) . ?
C3 C4 1.516(3) . ?
C64 C62 1.499(3) . ?
C64 C65 1.384(3) . ?
C64 C69 1.389(3) . ?
C17 C19 1.499(3) . ?
C17 C4 1.534(3) . ?
C17 C18 1.340(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.391(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.395(3) . ?
C11 C16 1.397(3) . ?
C11 C12 1.398(3) . ?
C47 C48 1.344(3) . ?
C47 C46 1.476(3) . ?
C47 C50 1.468(3) . ?
C32 C34 1.487(3) . ?
C32 C31 1.494(3) . ?
C32 C33 1.342(3) . ?
C34 C39 1.379(3) . ?
C34 C35 1.386(3) . ?
C18 H18 0.9400 . ?
C18 C25 1.470(3) . ?
C48 C56 1.473(3) . ?
C48 C49 1.518(3) . ?
C85 C90 1.394(3) . ?
C85 C78 1.465(3) . ?
C85 C86 1.398(3) . ?
C77 C79 1.486(3) . ?
C77 C76 1.500(3) . ?
C77 C78 1.339(3) . ?
C16 H16 0.9400 . ?
C16 C15 1.381(3) . ?
C62 C49 1.529(3) . ?
C62 C63 1.335(3) . ?
C40 C33 1.465(3) . ?
C40 C41 1.394(3) . ?
C40 C45 1.388(3) . ?
C79 C80 1.385(3) . ?
C79 C84 1.383(3) . ?
C56 C61 1.398(3) . ?
C56 C57 1.391(3) . ?
C33 H33 0.9400 . ?
C70 C63 1.479(3) . ?
C70 C71 1.389(3) . ?
C70 C75 1.390(3) . ?
C25 C26 1.395(3) . ?
C25 C30 1.397(3) . ?
C65 H65 0.9400 . ?
C65 C66 1.383(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.382(3) . ?
C12 H12 0.9400 . ?
C12 C13 1.384(3) . ?
C61 H61 0.9400 . ?
C61 C60 1.383(3) . ?
C90 H90 0.9400 . ?
C90 C89 1.377(3) . ?
C50 C55 1.386(3) . ?
C50 C51 1.387(3) . ?
C24 H24 0.9400 . ?
C24 C23 1.385(3) . ?
C78 H78 0.9400 . ?
C63 H63 0.9400 . ?
C57 H57 0.9400 . ?
C57 C58 1.376(3) . ?
C71 H71 0.9400 . ?
C71 C72 1.382(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.388(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.376(3) . ?
C15 H15 0.9400 . ?
C15 C14 1.378(3) . ?
C69 H69 0.9400 . ?
C69 C68 1.381(3) . ?
C86 H86 0.9400 . ?
C86 C87 1.380(3) . ?
C41 H41 0.9400 . ?
C41 C42 1.385(3) . ?
C10 H10 0.9400 . ?
C10 C9 1.378(3) . ?
C55 H55 0.9400 . ?
C55 C54 1.386(4) . ?
C30 H30 0.9400 . ?
C30 C29 1.389(3) . ?
C60 H60 0.9400 . ?
C60 C59 1.380(3) . ?
C39 H39 0.9400 . ?
C39 C38 1.377(4) . ?
C58 H58 0.9400 . ?
C58 C59 1.390(3) . ?
C66 H66 0.9400 . ?
C66 C67 1.381(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.379(3) . ?
C59 H59 0.9400 . ?
C45 H45 0.9400 . ?
C45 C44 1.383(3) . ?
C67 H67 0.9400 . ?
C67 C68 1.371(4) . ?
C68 H68 0.9400 . ?
C89 H89 0.9400 . ?
C89 C88 1.375(4) . ?
C23 H23 0.9400 . ?
C23 C22 1.379(4) . ?
C21 H21 0.9400 . ?
C21 C22 1.379(4) . ?
C51 H51 0.9400 . ?
C51 C52 1.373(4) . ?
C87 H87 0.9400 . ?
C87 C88 1.373(4) . ?
C72 H72 0.9400 . ?
C72 C73 1.372(4) . ?
C29 H29 0.9400 . ?
C29 C28 1.375(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.410(4) . ?
C88 H88 0.9400 . ?
C14 H14 0.9400 . ?
C80 H80 0.9400 . ?
C80 C81 1.386(4) . ?
C73 H73 0.9400 . ?
C73 C74 1.374(4) . ?
C27 H27 0.9400 . ?
C27 C28 1.374(4) . ?
C42 H42 0.9400 . ?
C42 C43 1.382(4) . ?
C28 H28 0.9400 . ?
C22 H22 0.9400 . ?
C75 H75 0.9400 . ?
C75 C74 1.382(4) . ?
C84 H84 0.9400 . ?
C84 C83 1.390(4) . ?
C43 H43 0.9400 . ?
C43 C44 1.367(4) . ?
C44 H44 0.9400 . ?
C9 H9 0.9400 . ?
C9 C8 1.377(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.373(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.379(5) . ?
C8 H8 0.9400 . ?
C8 C7 1.371(4) . ?
C7 H7 0.9400 . ?
C53 H53 0.9400 . ?
C53 C52 1.362(4) . ?
C52 H52 0.9400 . ?
C74 H74 0.9400 . ?
C81 H81 0.9400 . ?
C81 C82 1.363(5) . ?
C38 H38 0.9400 . ?
C38 C37 1.338(5) . ?
C37 H37 0.9400 . ?
C82 H82 0.9400 . ?
C82 C83 1.362(5) . ?
C83 H83 0.9400 . ?
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
C2 C3 C11 C16 26.7(3) . . . . ?
C2 C3 C11 C12 -157.4(2) . . . . ?
C2 C3 C4 O8 -129.39(18) . . . . ?
C2 C3 C4 O6 -10.3(2) . . . . ?
C2 C3 C4 C17 106.31(19) . . . . ?
C2 C5 C6 C7 178.0(2) . . . . ?
C2 C5 C10 C9 -178.8(2) . . . . ?
C3 C2 C1 O6 -2.5(2) . . . . ?
C3 C2 C1 O5 176.5(2) . . . . ?
C3 C2 C5 C6 47.0(3) . . . . ?
C3 C2 C5 C10 -135.4(2) . . . . ?
C3 C11 C16 C15 175.6(2) . . . . ?
C3 C11 C12 C13 -176.0(2) . . . . ?
C64 C62 C49 O4 -175.77(16) . . . . ?
C64 C62 C49 O2 67.0(2) . . . . ?
C64 C62 C49 C48 -48.3(2) . . . . ?
C64 C62 C63 C70 0.8(4) . . . . ?
C64 C65 C66 C67 0.1(4) . . . . ?
C64 C69 C68 C67 -0.1(4) . . . . ?
C1 O6 C4 O8 130.93(16) . . . . ?
C1 O6 C4 C3 8.7(2) . . . . ?
C1 O6 C4 C17 -113.21(17) . . . . ?
C1 C2 C3 C11 -167.6(2) . . . . ?
C1 C2 C3 C4 7.8(2) . . . . ?
C1 C2 C5 C6 -131.7(2) . . . . ?
C1 C2 C5 C10 45.9(3) . . . . ?
C17 C19 C20 C21 177.5(2) . . . . ?
C17 C19 C24 C23 -177.7(2) . . . . ?
C17 C18 C25 C26 9.1(4) . . . . ?
C17 C18 C25 C30 -171.9(2) . . . . ?
C19 C17 C4 O8 -174.89(16) . . . . ?
C19 C17 C4 O6 68.2(2) . . . . ?
C19 C17 C4 C3 -47.3(2) . . . . ?
C19 C17 C18 C25 1.3(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C19 C24 C23 C22 0.3(4) . . . . ?
C5 C2 C3 C11 13.6(4) . . . . ?
C5 C2 C3 C4 -171.0(2) . . . . ?
C5 C2 C1 O6 176.55(18) . . . . ?
C5 C2 C1 O5 -4.4(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C10 C9 C8 1.6(4) . . . . ?
C11 C3 C4 O8 46.5(2) . . . . ?
C11 C3 C4 O6 165.60(17) . . . . ?
C11 C3 C4 C17 -77.8(2) . . . . ?
C11 C16 C15 C14 0.2(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C47 C48 C56 C61 -153.3(2) . . . . ?
C47 C48 C56 C57 29.2(3) . . . . ?
C47 C48 C49 O4 -127.90(19) . . . . ?
C47 C48 C49 O2 -8.9(2) . . . . ?
C47 C48 C49 C62 107.2(2) . . . . ?
C47 C50 C55 C54 -177.2(2) . . . . ?
C47 C50 C51 C52 176.5(2) . . . . ?
C32 C34 C39 C38 173.5(2) . . . . ?
C32 C34 C35 C36 -173.2(2) . . . . ?
C4 O8 C31 O7 5.3(3) . . . . ?
C4 O8 C31 C32 -175.78(16) . . . . ?
C4 O6 C1 O5 176.57(19) . . . . ?
C4 O6 C1 C2 -4.3(2) . . . . ?
C4 C3 C11 C16 -148.2(2) . . . . ?
C4 C3 C11 C12 27.7(3) . . . . ?
C4 C17 C19 C20 -79.5(2) . . . . ?
C4 C17 C19 C24 97.2(2) . . . . ?
C4 C17 C18 C25 178.7(2) . . . . ?
C34 C32 C31 O8 9.1(3) . . . . ?
C34 C32 C31 O7 -172.0(2) . . . . ?
C34 C32 C33 C40 3.9(4) . . . . ?
C34 C39 C38 C37 -0.1(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C18 C17 C19 C20 98.1(3) . . . . ?
C18 C17 C19 C24 -85.3(3) . . . . ?
C18 C17 C4 O8 7.4(3) . . . . ?
C18 C17 C4 O6 -109.5(2) . . . . ?
C18 C17 C4 C3 135.02(19) . . . . ?
C18 C25 C26 C27 177.6(2) . . . . ?
C18 C25 C30 C29 -178.3(2) . . . . ?
C48 C47 C46 O2 -3.7(2) . . . . ?
C48 C47 C46 O1 174.9(2) . . . . ?
C48 C47 C50 C55 51.7(3) . . . . ?
C48 C47 C50 C51 -126.9(3) . . . . ?
C48 C56 C61 C60 -179.1(2) . . . . ?
C48 C56 C57 C58 178.9(2) . . . . ?
C85 C90 C89 C88 0.4(4) . . . . ?
C85 C86 C87 C88 0.0(4) . . . . ?
C77 C79 C80 C81 -178.8(2) . . . . ?
C77 C79 C84 C83 -180.0(3) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C16 C15 C14 C13 0.5(4) . . . . ?
C62 C64 C65 C66 -178.5(2) . . . . ?
C62 C64 C69 C68 178.5(2) . . . . ?
C46 O2 C49 O4 127.74(17) . . . . ?
C46 O2 C49 C48 6.5(2) . . . . ?
C46 O2 C49 C62 -116.23(18) . . . . ?
C46 C47 C48 C56 -167.9(2) . . . . ?
C46 C47 C48 C49 7.7(2) . . . . ?
C46 C47 C50 C55 -132.5(2) . . . . ?
C46 C47 C50 C51 48.8(3) . . . . ?
C31 O8 C4 O6 -66.5(2) . . . . ?
C31 O8 C4 C3 50.1(2) . . . . ?
C31 O8 C4 C17 178.11(16) . . . . ?
C31 C32 C34 C39 -109.4(2) . . . . ?
C31 C32 C34 C35 64.6(3) . . . . ?
C31 C32 C33 C40 178.4(2) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C40 C45 C44 C43 0.0(4) . . . . ?
C79 C77 C76 O4 16.5(3) . . . . ?
C79 C77 C76 O3 -165.7(2) . . . . ?
C79 C77 C78 C85 0.9(4) . . . . ?
C79 C80 C81 C82 -0.8(4) . . . . ?
C79 C84 C83 C82 -1.7(5) . . . . ?
C56 C48 C49 O4 48.0(3) . . . . ?
C56 C48 C49 O2 167.04(18) . . . . ?
C56 C48 C49 C62 -76.9(2) . . . . ?
C56 C61 C60 C59 0.6(4) . . . . ?
C56 C57 C58 C59 -0.2(4) . . . . ?
C49 O4 C76 O3 5.1(3) . . . . ?
C49 O4 C76 C77 -177.00(17) . . . . ?
C49 O2 C46 O1 179.06(19) . . . . ?
C49 O2 C46 C47 -2.2(2) . . . . ?
C49 C48 C56 C61 31.7(3) . . . . ?
C49 C48 C56 C57 -145.9(2) . . . . ?
C49 C62 C63 C70 174.5(2) . . . . ?
C33 C32 C34 C39 65.0(3) . . . . ?
C33 C32 C34 C35 -121.0(3) . . . . ?
C33 C32 C31 O8 -166.02(18) . . . . ?
C33 C32 C31 O7 12.9(3) . . . . ?
C33 C40 C41 C42 176.7(2) . . . . ?
C33 C40 C45 C44 -177.5(2) . . . . ?
C70 C71 C72 C73 0.4(4) . . . . ?
C70 C75 C74 C73 0.3(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C25 C30 C29 C28 0.1(4) . . . . ?
C76 O4 C49 O2 -63.4(2) . . . . ?
C76 O4 C49 C48 52.6(2) . . . . ?
C76 O4 C49 C62 -178.24(17) . . . . ?
C76 C77 C79 C80 61.9(3) . . . . ?
C76 C77 C79 C84 -116.9(2) . . . . ?
C76 C77 C78 C85 179.1(2) . . . . ?
C65 C64 C62 C49 89.8(2) . . . . ?
C65 C64 C62 C63 -96.2(3) . . . . ?
C65 C64 C69 C68 0.7(4) . . . . ?
C65 C66 C67 C68 0.4(4) . . . . ?
C20 C19 C24 C23 -1.0(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C61 C56 C57 C58 1.3(3) . . . . ?
C61 C60 C59 C58 0.5(4) . . . . ?
C90 C85 C78 C77 -164.1(2) . . . . ?
C90 C85 C86 C87 1.2(3) . . . . ?
C90 C89 C88 C87 0.8(4) . . . . ?
C50 C47 C48 C56 8.3(4) . . . . ?
C50 C47 C48 C49 -176.1(2) . . . . ?
C50 C47 C46 O2 179.73(18) . . . . ?
C50 C47 C46 O1 -1.7(4) . . . . ?
C50 C55 C54 C53 -0.2(4) . . . . ?
C50 C51 C52 C53 1.5(4) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
C24 C23 C22 C21 0.6(4) . . . . ?
C78 C85 C90 C89 -178.9(2) . . . . ?
C78 C85 C86 C87 178.4(2) . . . . ?
C78 C77 C79 C80 -120.0(3) . . . . ?
C78 C77 C79 C84 61.2(3) . . . . ?
C78 C77 C76 O4 -161.92(19) . . . . ?
C78 C77 C76 O3 15.9(3) . . . . ?
C63 C62 C49 O4 9.7(3) . . . . ?
C63 C62 C49 O2 -107.5(2) . . . . ?
C63 C62 C49 C48 137.2(2) . . . . ?
C63 C70 C71 C72 179.7(2) . . . . ?
C63 C70 C75 C74 179.9(2) . . . . ?
C57 C56 C61 C60 -1.5(3) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C71 C70 C63 C62 5.4(4) . . . . ?
C71 C70 C75 C74 -0.3(4) . . . . ?
C71 C72 C73 C74 -0.4(4) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C6 C5 C10 C9 -1.2(3) . . . . ?
C69 C64 C62 C49 -88.0(2) . . . . ?
C69 C64 C62 C63 86.1(3) . . . . ?
C69 C64 C65 C66 -0.7(3) . . . . ?
C86 C85 C90 C89 -1.4(3) . . . . ?
C86 C85 C78 C77 18.6(4) . . . . ?
C86 C87 C88 C89 -1.0(4) . . . . ?
C41 C40 C33 C32 18.7(4) . . . . ?
C41 C40 C45 C44 -0.7(4) . . . . ?
C41 C42 C43 C44 -1.8(4) . . . . ?
C10 C5 C6 C7 0.3(3) . . . . ?
C10 C9 C8 C7 -1.2(5) . . . . ?
C55 C50 C51 C52 -2.2(4) . . . . ?
C55 C54 C53 C52 -0.5(5) . . . . ?
C30 C25 C26 C27 -1.4(3) . . . . ?
C30 C29 C28 C27 -0.4(4) . . . . ?
C39 C34 C35 C36 0.9(3) . . . . ?
C39 C38 C37 C36 0.6(5) . . . . ?
C66 C67 C68 C69 -0.5(4) . . . . ?
C45 C40 C33 C32 -164.7(2) . . . . ?
C45 C40 C41 C42 0.1(3) . . . . ?
C51 C50 C55 C54 1.5(3) . . . . ?
C72 C73 C74 C75 0.0(4) . . . . ?
C35 C34 C39 C38 -0.7(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C80 C79 C84 C83 1.2(4) . . . . ?
C80 C81 C82 C83 0.3(5) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C75 C70 C63 C62 -174.8(2) . . . . ?
C75 C70 C71 C72 -0.1(4) . . . . ?
C84 C79 C80 C81 0.0(4) . . . . ?
C9 C8 C7 C6 0.4(5) . . . . ?
C54 C53 C52 C51 -0.1(5) . . . . ?
C81 C82 C83 C84 0.9(5) . . . . ?
