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#$Date: 2025-04-05 06:58:35 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/03/7160332.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_7160332
loop_
_publ_author_name
'Fan, Shi-Ying'
'Hong, Li-Hong'
'Wang, Yu-Xia'
'Zhu, Jiang-Min'
'Feng, Zi-Tong'
'Vu, Van-Tuan'
'Kong, Ling-Yi'
'Luo, Jian-Guang'
_publ_section_title
;
 Lignan-phloroglucinol hybrids with an unprecedented beadlike core from
 the leaves of Melicope chunii.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1858
_journal_page_last               1865
_journal_paper_doi               10.1039/d4ob02003k
_journal_volume                  23
_journal_year                    2025
_chemical_formula_sum            'C36 H38 O11'
_chemical_formula_weight         646.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.265(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1942(6)
_cell_length_b                   18.9173(8)
_cell_length_c                   13.9396(7)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.595
_cell_measurement_theta_min      3.64
_cell_volume                     3202.0(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5696
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.664
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.752819
_exptl_absorpt_correction_T_min  0.614592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0711P)²+5.0058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4471
_reflns_number_total             5696
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00157
_twin_individual_twin_matrix_12  0.16174
_twin_individual_twin_matrix_13  0.99987
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  -0.00065
_twin_individual_twin_matrix_23  -0.00376
_twin_individual_twin_matrix_31  0.00019
_twin_individual_twin_matrix_32  -0.99987
_twin_individual_twin_matrix_33  0.00161
_cod_data_source_file            d4ob02003k2.cif
_cod_data_source_block           cu_20240326_YKD_A31_0m_5
_cod_depositor_comments
'Adding full bibliography for 7160332--7160333.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160332
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.937
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_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_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
C1 C 0.5700(3) 0.5701(2) 0.5898(3) 0.0393(9) Uani 1 1 d . U . . .
C2 C 0.6140(3) 0.5127(2) 0.6417(3) 0.0448(10) Uani 1 1 d . U . . .
C3 C 0.7517(3) 0.5828(3) 0.6106(4) 0.0521(11) Uani 1 1 d . U . . .
H3A H 0.811788 0.579793 0.567526 0.063 Uiso 1 1 calc R U . . .
H3B H 0.775974 0.614218 0.665278 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4587(3) 0.5813(2) 0.5736(3) 0.0358(8) Uani 1 1 d . U . . .
H4 H 0.429321 0.621119 0.538562 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3906(3) 0.5305(2) 0.6118(3) 0.0356(8) Uani 1 1 d . U . . .
C6 C 0.4357(4) 0.4733(2) 0.6641(3) 0.0465(10) Uani 1 1 d . U . . .
H6 H 0.387943 0.439516 0.688865 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5492(4) 0.4642(2) 0.6811(4) 0.0520(11) Uani 1 1 d . U . . .
H7 H 0.579954 0.425898 0.718483 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2684(3) 0.5333(2) 0.5949(3) 0.0383(9) Uani 1 1 d . U . . .
C9 C 0.2120(3) 0.6005(2) 0.5557(3) 0.0333(8) Uani 1 1 d . U . . .
H9 H 0.259487 0.624599 0.510888 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0996(3) 0.5849(2) 0.5034(3) 0.0397(9) Uani 1 1 d . U . . .
H10A H 0.085049 0.617062 0.447670 0.048 Uiso 1 1 calc R U . . .
H10B H 0.096719 0.535574 0.479609 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1808(3) 0.65368(19) 0.6344(3) 0.0296(8) Uani 1 1 d . U . . .
C13 C 0.0149(4) 0.5175(3) 0.7363(4) 0.0585(13) Uani 1 1 d . U . . .
H13A H 0.037260 0.488298 0.792794 0.088 Uiso 1 1 calc R U . . .
H13B H 0.011758 0.488277 0.678112 0.088 Uiso 1 1 calc R U . . .
H13C H -0.057895 0.537897 0.742979 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2496(3) 0.7669(2) 0.6060(3) 0.0327(8) Uani 1 1 d . U . . .
C21 C 0.2952(3) 0.7483(2) 0.7097(3) 0.0320(8) Uani 1 1 d . U . . .
C22 C 0.2665(3) 0.6699(2) 0.7197(3) 0.0325(8) Uani 1 1 d . U . . .
H22A H 0.235419 0.660930 0.781680 0.039 Uiso 1 1 calc R U . . .
H22B H 0.332905 0.640108 0.716540 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2018(3) 0.8424(2) 0.6082(3) 0.0375(9) Uani 1 1 d . U . . .
C25 C 0.2253(3) 0.7949(2) 0.7698(3) 0.0353(8) Uani 1 1 d . U . . .
C26 C 0.1566(4) 0.8466(2) 0.7075(3) 0.0411(9) Uani 1 1 d . U . . .
H26A H 0.164575 0.895016 0.734072 0.049 Uiso 1 1 calc R U . . .
H26B H 0.077874 0.833134 0.702877 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1233(4) 0.8605(2) 0.5231(3) 0.0457(10) Uani 1 1 d . U . . .
H27 H 0.055090 0.837403 0.506139 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1634(4) 0.9138(2) 0.4746(3) 0.0539(12) Uani 1 1 d . U . . .
H28 H 0.128610 0.932712 0.416394 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2696(5) 0.9402(2) 0.5230(3) 0.0545(12) Uani 1 1 d . U . . .
C30 C 0.4195(3) 0.7662(2) 0.7291(3) 0.0341(8) Uani 1 1 d . U . . .
H30A H 0.461409 0.735629 0.687970 0.041 Uiso 1 1 calc R U . . .
H30B H 0.430956 0.815832 0.709708 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4656(3) 0.7572(2) 0.8324(3) 0.0393(9) Uani 1 1 d . U . . .
H31 H 0.433791 0.785262 0.879018 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5460(4) 0.7140(2) 0.8645(3) 0.0462(10) Uani 1 1 d . U . . .
C33 C 0.5851(4) 0.7102(3) 0.9712(4) 0.0623(13) Uani 1 1 d . U . . .
H33A H 0.582092 0.661060 0.993171 0.093 Uiso 1 1 calc R U . . .
H33B H 0.537313 0.739484 1.007785 0.093 Uiso 1 1 calc R U . . .
H33C H 0.660968 0.727517 0.981465 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3636(5) 0.9329(3) 0.4591(4) 0.0714(16) Uani 1 1 d . U . . .
H34A H 0.347382 0.961067 0.400521 0.107 Uiso 1 1 calc R U . . .
H34B H 0.372110 0.883175 0.441781 0.107 Uiso 1 1 calc R U . . .
H34C H 0.431999 0.949935 0.494025 0.107 Uiso 1 1 calc R U . . .
C35 C 0.2621(6) 1.0145(3) 0.5618(5) 0.0805(19) Uani 1 1 d . U . . .
H35A H 0.249780 1.047818 0.508047 0.121 Uiso 1 1 calc R U . . .
H35B H 0.330928 1.026480 0.600263 0.121 Uiso 1 1 calc R U . . .
H35C H 0.200680 1.017454 0.602354 0.121 Uiso 1 1 calc R U . . .
C36 C 0.6068(5) 0.6662(3) 0.8018(4) 0.0692(15) Uani 1 1 d . U . . .
H36A H 0.684618 0.664179 0.826542 0.104 Uiso 1 1 calc R U . . .
H36B H 0.600555 0.684525 0.735797 0.104 Uiso 1 1 calc R U . . .
H36C H 0.574995 0.618634 0.802218 0.104 Uiso 1 1 calc R U . . .
O1 O 0.7268(2) 0.51461(17) 0.6448(3) 0.0582(9) Uani 1 1 d . U . . .
O2 O 0.6534(2) 0.61055(16) 0.5587(2) 0.0500(8) Uani 1 1 d . U . . .
O3 O 0.0189(2) 0.59557(15) 0.57160(19) 0.0389(6) Uani 1 1 d . U . . .
O4 O 0.2132(3) 0.48072(16) 0.6079(3) 0.0605(9) Uani 1 1 d . U . . .
O5 O 0.0919(2) 0.57225(14) 0.72926(19) 0.0402(6) Uani 1 1 d . U . . .
O6 O 0.1578(2) 0.72083(13) 0.58752(18) 0.0323(6) Uani 1 1 d . U . . .
O9 O 0.3272(2) 0.75606(16) 0.54012(19) 0.0381(6) Uani 1 1 d . U . . .
H9A H 0.295437 0.755385 0.484033 0.057 Uiso 1 1 calc R U . . .
O10 O 0.2899(3) 0.89323(15) 0.6049(2) 0.0462(7) Uani 1 1 d . U . . .
O11 O 0.2222(2) 0.78917(15) 0.85653(19) 0.0423(7) Uani 1 1 d . U . . .
C11 C 0.0669(3) 0.6247(2) 0.6583(3) 0.0338(8) Uani 1 1 d D U . . .
C14 C -0.0138(10) 0.6802(6) 0.6887(5) 0.0360(11) Uani 0.824(5) 1 d D U P A 1
C15 C -0.0695(8) 0.7222(5) 0.6194(4) 0.0409(12) Uani 0.824(5) 1 d D U P A 1
H15 H -0.057210 0.715489 0.553703 0.049 Uiso 0.824(5) 1 calc R U P A 1
C16 C -0.1438(5) 0.7744(3) 0.6435(4) 0.0461(12) Uani 0.824(5) 1 d D U P A 1
H16 H -0.182649 0.802786 0.595499 0.055 Uiso 0.824(5) 1 calc R U P A 1
C17 C -0.1579(5) 0.7825(3) 0.7384(4) 0.0480(12) Uani 0.824(5) 1 d D U P A 1
C18 C -0.1042(5) 0.7411(3) 0.8070(4) 0.0461(12) Uani 0.824(5) 1 d D U P A 1
C19 C -0.0314(5) 0.6887(4) 0.7860(4) 0.0421(13) Uani 0.824(5) 1 d D U P A 1
H19 H 0.004853 0.659874 0.834952 0.051 Uiso 0.824(5) 1 calc R U P A 1
C23 C -0.1934(6) 0.8234(3) 0.8808(5) 0.0621(15) Uani 0.824(5) 1 d D U P A 1
H23A H -0.257269 0.826418 0.919595 0.075 Uiso 0.824(5) 1 calc R U P A 1
H23B H -0.142350 0.862685 0.899721 0.075 Uiso 0.824(5) 1 calc R U P A 1
O7 O -0.2293(3) 0.8278(2) 0.7807(4) 0.0553(11) Uani 0.824(5) 1 d D U P A 1
O8 O -0.1383(3) 0.7565(2) 0.8967(3) 0.0600(11) Uani 0.824(5) 1 d D U P A 1
C14A C -0.009(5) 0.677(3) 0.7023(14) 0.039(3) Uani 0.176(5) 1 d D U P A 2
C15A C -0.001(2) 0.6861(17) 0.8010(14) 0.042(3) Uani 0.176(5) 1 d D U P A 2
H15A H 0.054162 0.661791 0.840401 0.051 Uiso 0.176(5) 1 calc R U P A 2
C16A C -0.075(2) 0.7308(13) 0.8435(11) 0.052(2) Uani 0.176(5) 1 d D U P A 2
H16A H -0.083894 0.728189 0.910335 0.062 Uiso 0.176(5) 1 calc R U P A 2
C17A C -0.132(2) 0.7779(13) 0.7850(10) 0.053(2) Uani 0.176(5) 1 d D U P A 2
C18A C -0.134(2) 0.7724(12) 0.6883(11) 0.045(2) Uani 0.176(5) 1 d D U P A 2
C19A C -0.074(4) 0.723(2) 0.6423(13) 0.041(3) Uani 0.176(5) 1 d D U P A 2
H19A H -0.076584 0.720219 0.574075 0.049 Uiso 0.176(5) 1 calc R U P A 2
C23A C -0.2532(18) 0.8552(13) 0.7206(13) 0.057(3) Uani 0.176(5) 1 d D U P A 2
H23C H -0.258097 0.907204 0.714083 0.068 Uiso 0.176(5) 1 calc R U P A 2
H23D H -0.328799 0.835792 0.718524 0.068 Uiso 0.176(5) 1 calc R U P A 2
O7A O -0.1923(19) 0.8367(11) 0.8090(12) 0.059(3) Uani 0.176(5) 1 d D U P A 2
O8A O -0.1966(13) 0.8258(8) 0.6441(10) 0.053(2) Uani 0.176(5) 1 d D U P 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 0.0181 0.0091 '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 0.0492 0.0322 '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
C4 C1 O2 127.7(4) . . ?
C4 C1 C2 122.5(4) . . ?
O2 C1 C2 109.8(3) . . ?
C7 C2 O1 128.5(4) . . ?
C7 C2 C1 121.9(4) . . ?
O1 C2 C1 109.6(4) . . ?
O1 C3 O2 107.8(3) . . ?
C1 C4 C5 116.2(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 C8 116.9(4) . . ?
C4 C5 C8 122.2(4) . . ?
C5 C6 C7 121.6(4) . . ?
C2 C7 C6 117.0(4) . . ?
O4 C8 C5 120.3(4) . . ?
O4 C8 C9 119.7(4) . . ?
C5 C8 C9 119.9(3) . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 C12 101.2(3) . . ?
C8 C9 C12 114.7(3) . . ?
O3 C10 C9 107.2(3) . . ?
O6 C12 C22 105.3(3) . . ?
O6 C12 C11 105.5(3) . . ?
C22 C12 C11 117.4(3) . . ?
O6 C12 C9 107.4(3) . . ?
C22 C12 C9 118.6(3) . . ?
C11 C12 C9 101.7(3) . . ?
O9 C20 O6 111.2(3) . . ?
O9 C20 C21 112.1(3) . . ?
O6 C20 C21 104.0(3) . . ?
O9 C20 C24 115.4(3) . . ?
O6 C20 C24 106.1(3) . . ?
C21 C20 C24 107.2(3) . . ?
C25 C21 C22 111.4(3) . . ?
C25 C21 C20 102.2(3) . . ?
C22 C21 C20 103.8(3) . . ?
C25 C21 C30 111.3(3) . . ?
C22 C21 C30 115.0(3) . . ?
C20 C21 C30 112.1(3) . . ?
C21 C22 C12 105.5(3) . . ?
O10 C24 C27 104.2(3) . . ?
O10 C24 C26 108.9(3) . . ?
C27 C24 C26 116.5(4) . . ?
O10 C24 C20 109.4(3) . . ?
C27 C24 C20 114.3(3) . . ?
C26 C24 C20 103.4(3) . . ?
O11 C25 C26 124.2(4) . . ?
O11 C25 C21 124.3(4) . . ?
C26 C25 C21 111.5(3) . . ?
C25 C26 C24 105.0(3) . . ?
C28 C27 C24 109.8(4) . . ?
C27 C28 C29 111.6(4) . . ?
O10 C29 C28 103.3(3) . . ?
O10 C29 C35 107.4(4) . . ?
C28 C29 C35 113.2(5) . . ?
O10 C29 C34 108.8(4) . . ?
C28 C29 C34 112.1(4) . . ?
C35 C29 C34 111.5(5) . . ?
C31 C30 C21 114.5(3) . . ?
C32 C31 C30 126.5(4) . . ?
C31 C32 C36 124.5(4) . . ?
C31 C32 C33 121.2(4) . . ?
C36 C32 C33 114.4(4) . . ?
C2 O1 C3 105.0(3) . . ?
C1 O2 C3 104.2(3) . . ?
C11 O3 C10 111.4(3) . . ?
C13 O5 C11 117.6(3) . . ?
C20 O6 C12 109.9(3) . . ?
C24 O10 C29 111.0(3) . . ?
O3 C11 O5 111.9(3) . . ?
O3 C11 C14A 112(2) . . ?
O5 C11 C14A 105.9(15) . . ?
O3 C11 C14 106.3(5) . . ?
O5 C11 C14 113.0(4) . . ?
O3 C11 C12 105.3(3) . . ?
O5 C11 C12 104.9(3) . . ?
C14A C11 C12 116(3) . . ?
C14 C11 C12 115.3(7) . . ?
C15 C14 C19 120.2(4) . . ?
C15 C14 C11 119.3(5) . . ?
C19 C14 C11 120.5(5) . . ?
C14 C15 C16 121.7(5) . . ?
C17 C16 C15 117.1(5) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 O7 109.8(5) . . ?
C16 C17 O7 128.5(5) . . ?
C17 C18 C19 123.0(5) . . ?
C17 C18 O8 110.4(4) . . ?
C19 C18 O8 126.5(5) . . ?
C18 C19 C14 116.5(5) . . ?
O7 C23 O8 107.4(4) . . ?
C17 O7 C23 103.3(4) . . ?
C18 O8 C23 102.7(4) . . ?
C15A C14A C19A 120.0(11) . . ?
C15A C14A C11 119.7(13) . . ?
C19A C14A C11 119.6(13) . . ?
C14A C15A C16A 120.6(12) . . ?
C17A C16A C15A 117.1(12) . . ?
C18A C17A C16A 120.5(10) . . ?
C18A C17A O7A 110.0(9) . . ?
C16A C17A O7A 129.5(11) . . ?
C17A C18A C19A 123.8(11) . . ?
C17A C18A O8A 110.2(8) . . ?
C19A C18A O8A 125.8(11) . . ?
C18A C19A C14A 115.9(11) . . ?
O7A C23A O8A 107.5(10) . . ?
C17A O7A C23A 103.5(9) . . ?
C18A O8A C23A 103.7(9) . . ?
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 C4 1.371(5) . ?
C1 O2 1.374(5) . ?
C1 C2 1.386(6) . ?
C2 C7 1.359(7) . ?
C2 O1 1.372(5) . ?
C3 O1 1.419(6) . ?
C3 O2 1.441(5) . ?
C4 C5 1.407(5) . ?
C5 C6 1.389(6) . ?
C5 C8 1.488(5) . ?
C6 C7 1.394(6) . ?
C8 O4 1.223(5) . ?
C8 C9 1.523(5) . ?
C9 C10 1.521(5) . ?
C9 C12 1.561(5) . ?
C10 O3 1.444(5) . ?
C12 O6 1.444(4) . ?
C12 C22 1.540(5) . ?
C12 C11 1.558(5) . ?
C13 O5 1.407(5) . ?
C20 O9 1.393(4) . ?
C20 O6 1.423(4) . ?
C20 C21 1.541(5) . ?
C20 C24 1.545(5) . ?
C21 C25 1.527(5) . ?
C21 C22 1.534(5) . ?
C21 C30 1.552(5) . ?
C24 O10 1.446(5) . ?
C24 C27 1.494(5) . ?
C24 C26 1.537(6) . ?
C25 O11 1.218(5) . ?
C25 C26 1.510(5) . ?
C27 C28 1.333(6) . ?
C28 C29 1.490(7) . ?
C29 O10 1.450(5) . ?
C29 C35 1.513(7) . ?
C29 C34 1.521(8) . ?
C30 C31 1.506(5) . ?
C31 C32 1.321(6) . ?
C32 C36 1.501(7) . ?
C32 C33 1.522(6) . ?
O3 C11 1.406(4) . ?
O5 C11 1.414(5) . ?
C11 C14A 1.521(9) . ?
C11 C14 1.526(6) . ?
C14 C15 1.380(8) . ?
C14 C19 1.401(8) . ?
C15 C16 1.401(8) . ?
C16 C17 1.359(8) . ?
C17 C18 1.357(8) . ?
C17 O7 1.390(6) . ?
C18 C19 1.380(8) . ?
C18 O8 1.385(6) . ?
C23 O7 1.426(8) . ?
C23 O8 1.440(7) . ?
C14A C15A 1.380(12) . ?
C14A C19A 1.400(12) . ?
C15A C16A 1.401(11) . ?
C16A C17A 1.358(11) . ?
C17A C18A 1.351(11) . ?
C17A O7A 1.392(10) . ?
C18A C19A 1.379(11) . ?
C18A O8A 1.380(10) . ?
C23A O7A 1.423(12) . ?
C23A O8A 1.435(11) . ?
