#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:51:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249291.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_7249291
loop_
_publ_author_name
'Yuan, Chengcheng'
'Liu, Guanru'
'Guan, Wenjing'
'Hang, Jinlin'
'Fang, Zheng'
'Liu, Chengkou'
'Guo, Kai'
_publ_section_title
;
 De novo synthesis of 6-6-5 fused systems through electrochemical
 decarboxylation and radical domino additions
;
_journal_issue                   19
_journal_name_full               'Green Chemistry'
_journal_page_first              10308
_journal_page_last               10313
_journal_paper_doi               10.1039/D4GC03260H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C31 H30 O4'
_chemical_formula_sum            'C31 H30 O4'
_chemical_formula_weight         466.55
_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             2024-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.191(3)
_cell_angle_beta                 93.243(3)
_cell_angle_gamma                102.955(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6573(6)
_cell_length_b                   11.2660(8)
_cell_length_c                   16.8729(14)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.44
_cell_volume                     1218.88(17)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45709
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         2.087
_diffrn_source                   TXS
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8562.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0837P)²+1.1390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2931
_reflns_number_total             4441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4gc03260h2.cif
_cod_data_source_block           mo_240326lu_lgpz134990_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249291.cif.
;
_cod_database_code               7249291
_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.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
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
O1 O 1.2345(4) 0.2183(2) 0.08181(16) 0.0653(7) Uani 1 1 d . . . . .
O2 O 0.9319(5) 0.1119(3) 0.1122(2) 0.0971(11) Uani 1 1 d . . . . .
O3 O 0.8199(4) 0.7884(2) 0.21925(17) 0.0689(8) Uani 1 1 d . . . . .
O4 O -0.1327(3) 0.78116(19) 0.55977(13) 0.0503(6) Uani 1 1 d . . . . .
C1 C 1.4572(7) 0.1542(4) -0.0105(3) 0.0836(14) Uani 1 1 d . . . . .
H1A H 1.470126 0.088458 -0.052396 0.125 Uiso 1 1 calc R U . . .
H1B H 1.573057 0.169333 0.030795 0.125 Uiso 1 1 calc R U . . .
H1C H 1.458885 0.229564 -0.034122 0.125 Uiso 1 1 calc R U . . .
C2 C 1.2594(7) 0.1168(4) 0.0262(3) 0.0797(13) Uani 1 1 d . . . . .
H2A H 1.142397 0.093236 -0.015981 0.096 Uiso 1 1 calc R U . . .
H2B H 1.261369 0.044991 0.054314 0.096 Uiso 1 1 calc R U . . .
C3 C 1.0642(5) 0.2032(3) 0.1210(2) 0.0497(8) Uani 1 1 d . . . . .
C4 C 1.0689(6) 0.3146(3) 0.1798(2) 0.0615(10) Uani 1 1 d . . . . .
H4 H 1.182185 0.321573 0.222797 0.074 Uiso 1 1 calc R U . . .
C5 C 1.1113(5) 0.4336(3) 0.1424(2) 0.0542(9) Uani 1 1 d . . . . .
H5A H 1.054264 0.418290 0.085648 0.065 Uiso 1 1 calc R U . . .
H5B H 1.261714 0.470282 0.145269 0.065 Uiso 1 1 calc R U . . .
C6 C 1.0012(5) 0.5186(3) 0.19312(19) 0.0444(7) Uani 1 1 d . . . . .
H6 H 1.101842 0.565850 0.238545 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9138(5) 0.6118(3) 0.15072(18) 0.0435(7) Uani 1 1 d . . . . .
C8 C 0.8044(5) 0.6781(3) 0.21326(18) 0.0438(7) Uani 1 1 d . . . . .
C9 C 0.6721(4) 0.6027(2) 0.26603(16) 0.0362(6) Uani 1 1 d . . . . .
C10 C 0.5390(4) 0.6564(3) 0.31178(16) 0.0369(7) Uani 1 1 d . . . . .
H10 H 0.535192 0.739453 0.308671 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4116(4) 0.5907(3) 0.36183(16) 0.0372(7) Uani 1 1 d . . . . .
C12 C 0.2719(4) 0.6472(3) 0.41196(16) 0.0363(6) Uani 1 1 d . . . . .
C13 C 0.1716(4) 0.7332(3) 0.38737(17) 0.0382(7) Uani 1 1 d . . . . .
H13 H 0.198872 0.761471 0.337458 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0322(4) 0.7794(3) 0.43334(17) 0.0392(7) Uani 1 1 d . . . . .
H14 H -0.039116 0.835620 0.414015 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0014(5) 0.7423(3) 0.50786(17) 0.0396(7) Uani 1 1 d . . . . .
C16 C 0.1033(5) 0.6600(3) 0.53511(18) 0.0435(7) Uani 1 1 d . . . . .
H16 H 0.082816 0.636125 0.586634 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2369(5) 0.6127(3) 0.48806(17) 0.0415(7) Uani 1 1 d . . . . .
H17 H 0.306611 0.555769 0.507364 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4178(5) 0.4675(3) 0.36331(17) 0.0395(7) Uani 1 1 d . . . . .
H18 H 0.329232 0.419970 0.395785 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5494(5) 0.4135(3) 0.31873(17) 0.0397(7) Uani 1 1 d . . . . .
H19 H 0.549672 0.329692 0.320947 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6824(4) 0.4802(3) 0.27037(16) 0.0367(6) Uani 1 1 d . . . . .
C21 C 0.8363(5) 0.4303(3) 0.22755(17) 0.0422(7) Uani 1 1 d . . . . .
C22 C 0.8728(6) 0.3180(3) 0.2194(2) 0.0590(9) Uani 1 1 d . . . . .
H22 H 0.785685 0.248632 0.236418 0.071 Uiso 1 1 calc R U . . .
C23 C 1.0848(6) 0.7024(3) 0.1195(2) 0.0673(11) Uani 1 1 d . . . . .
H23A H 1.026405 0.764081 0.096205 0.101 Uiso 1 1 calc R U . . .
H23B H 1.149941 0.658434 0.078323 0.101 Uiso 1 1 calc R U . . .
H23C H 1.188597 0.743290 0.163763 0.101 Uiso 1 1 calc R U . . .
C24 C 0.7456(6) 0.5455(4) 0.0825(2) 0.0605(9) Uani 1 1 d . . . . .
H24A H 0.638071 0.486748 0.104070 0.091 Uiso 1 1 calc R U . . .
H24B H 0.808535 0.501509 0.040569 0.091 Uiso 1 1 calc R U . . .
H24C H 0.683824 0.606281 0.059699 0.091 Uiso 1 1 calc R U . . .
C25 C -0.2437(5) 0.8670(3) 0.53743(19) 0.0436(7) Uani 1 1 d . . . . .
H25A H -0.350191 0.827268 0.492918 0.052 Uiso 1 1 calc R U . . .
H25B H -0.148343 0.936863 0.518964 0.052 Uiso 1 1 calc R U . . .
C26 C -0.3451(4) 0.9125(2) 0.60901(18) 0.0402(7) Uani 1 1 d . . . . .
C27 C -0.5387(5) 0.9365(3) 0.5978(2) 0.0480(8) Uani 1 1 d . . . . .
H27 H -0.609264 0.920462 0.545669 0.058 Uiso 1 1 calc R U . . .
C28 C -0.6299(6) 0.9839(3) 0.6625(2) 0.0595(10) Uani 1 1 d . . . . .
H28 H -0.761581 1.001954 0.654174 0.071 Uiso 1 1 calc R U . . .
C29 C -0.5326(6) 1.0048(3) 0.7378(2) 0.0635(11) Uani 1 1 d . . . . .
H29 H -0.597531 1.035585 0.782042 0.076 Uiso 1 1 calc R U . . .
C30 C -0.3396(6) 0.9811(3) 0.7498(2) 0.0621(10) Uani 1 1 d . . . . .
H30 H -0.270754 0.996777 0.802225 0.075 Uiso 1 1 calc R U . . .
C31 C -0.2455(5) 0.9345(3) 0.6855(2) 0.0512(8) Uani 1 1 d . . . . .
H31 H -0.112930 0.917668 0.693924 0.061 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
C3 O1 C2 117.7(3) . . ?
C15 O4 C25 118.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 108.5(4) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 110.8(3) . . ?
O2 C3 O1 124.2(3) . . ?
O2 C3 C4 125.0(3) . . ?
C3 C4 H4 108.0 . . ?
C3 C4 C5 113.2(3) . . ?
C3 C4 C22 116.4(3) . . ?
C5 C4 H4 108.0 . . ?
C22 C4 H4 108.0 . . ?
C22 C4 C5 102.9(3) . . ?
C4 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C4 C5 C6 104.5(3) . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 H5A 110.8 . . ?
C6 C5 H5B 110.8 . . ?
C5 C6 H6 107.7 . . ?
C5 C6 C7 117.4(3) . . ?
C7 C6 H6 107.7 . . ?
C21 C6 C5 103.4(2) . . ?
C21 C6 H6 107.7 . . ?
C21 C6 C7 112.5(2) . . ?
C6 C7 C24 111.1(3) . . ?
C8 C7 C6 106.2(2) . . ?
C8 C7 C24 106.3(3) . . ?
C23 C7 C6 111.1(3) . . ?
C23 C7 C8 110.8(3) . . ?
C23 C7 C24 111.1(3) . . ?
O3 C8 C7 121.5(3) . . ?
O3 C8 C9 120.5(3) . . ?
C9 C8 C7 118.1(2) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 C20 120.4(3) . . ?
C20 C9 C8 120.9(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 C18 117.6(2) . . ?
C18 C11 C12 120.4(3) . . ?
C13 C12 C11 123.2(3) . . ?
C13 C12 C17 117.4(3) . . ?
C17 C12 C11 119.5(3) . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
O4 C15 C14 125.4(3) . . ?
O4 C15 C16 114.8(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C11 C18 H18 119.2 . . ?
C19 C18 C11 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C9 C20 C21 119.1(3) . . ?
C19 C20 C9 118.0(2) . . ?
C19 C20 C21 122.9(3) . . ?
C20 C21 C6 117.8(3) . . ?
C22 C21 C6 110.8(3) . . ?
C22 C21 C20 131.0(3) . . ?
C4 C22 H22 124.1 . . ?
C21 C22 C4 111.7(3) . . ?
C21 C22 H22 124.1 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 109.9 . . ?
O4 C25 H25B 109.9 . . ?
O4 C25 C26 108.7(2) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 C31 119.3(3) . . ?
C31 C26 C25 121.3(3) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.9(3) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 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
O1 C2 1.432(4) . ?
O1 C3 1.333(4) . ?
O2 C3 1.182(4) . ?
O3 C8 1.214(4) . ?
O4 C15 1.373(3) . ?
O4 C25 1.415(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.484(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.493(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.528(5) . ?
C4 C22 1.506(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.539(4) . ?
C6 C21 1.503(4) . ?
C7 C8 1.528(4) . ?
C7 C23 1.515(4) . ?
C7 C24 1.549(5) . ?
C8 C9 1.494(4) . ?
C9 C10 1.396(4) . ?
C9 C20 1.407(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 C12 1.485(4) . ?
C11 C18 1.401(4) . ?
C12 C13 1.384(4) . ?
C12 C17 1.404(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(4) . ?
C20 C21 1.459(4) . ?
C21 C22 1.333(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(4) . ?
C26 C27 1.383(4) . ?
C26 C31 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
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
O1 C3 C4 C5 52.2(4) . . . . ?
O1 C3 C4 C22 171.1(3) . . . . ?
O2 C3 C4 C5 -130.4(4) . . . . ?
O2 C3 C4 C22 -11.5(6) . . . . ?
O3 C8 C9 C10 11.3(5) . . . . ?
O3 C8 C9 C20 -168.1(3) . . . . ?
O4 C15 C16 C17 178.9(3) . . . . ?
O4 C25 C26 C27 -143.7(3) . . . . ?
O4 C25 C26 C31 38.3(4) . . . . ?
C2 O1 C3 O2 -0.8(6) . . . . ?
C2 O1 C3 C4 176.6(3) . . . . ?
C3 O1 C2 C1 179.7(3) . . . . ?
C3 C4 C5 C6 151.0(3) . . . . ?
C3 C4 C22 C21 -140.9(3) . . . . ?
C4 C5 C6 C7 -148.6(3) . . . . ?
C4 C5 C6 C21 -24.1(3) . . . . ?
C5 C4 C22 C21 -16.6(4) . . . . ?
C5 C6 C7 C8 177.0(3) . . . . ?
C5 C6 C7 C23 -62.4(4) . . . . ?
C5 C6 C7 C24 61.9(4) . . . . ?
C5 C6 C21 C20 -171.5(3) . . . . ?
C5 C6 C21 C22 14.8(4) . . . . ?
C6 C7 C8 O3 138.4(3) . . . . ?
C6 C7 C8 C9 -43.2(4) . . . . ?
C6 C21 C22 C4 1.1(4) . . . . ?
C7 C6 C21 C20 -43.9(4) . . . . ?
C7 C6 C21 C22 142.4(3) . . . . ?
C7 C8 C9 C10 -167.2(3) . . . . ?
C7 C8 C9 C20 13.4(4) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C8 C9 C20 C19 -177.8(3) . . . . ?
C8 C9 C20 C21 4.9(4) . . . . ?
C9 C10 C11 C12 178.9(3) . . . . ?
C9 C10 C11 C18 -1.5(4) . . . . ?
C9 C20 C21 C6 10.8(4) . . . . ?
C9 C20 C21 C22 -177.1(3) . . . . ?
C10 C9 C20 C19 2.8(4) . . . . ?
C10 C9 C20 C21 -174.5(3) . . . . ?
C10 C11 C12 C13 35.4(4) . . . . ?
C10 C11 C12 C17 -144.9(3) . . . . ?
C10 C11 C18 C19 1.9(4) . . . . ?
C11 C12 C13 C14 176.1(3) . . . . ?
C11 C12 C17 C16 -177.8(3) . . . . ?
C11 C18 C19 C20 0.2(4) . . . . ?
C12 C11 C18 C19 -178.5(3) . . . . ?
C12 C13 C14 C15 2.8(4) . . . . ?
C13 C12 C17 C16 1.8(4) . . . . ?
C13 C14 C15 O4 179.4(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C15 O4 C25 C26 -169.8(2) . . . . ?
C15 C16 C17 C12 0.6(5) . . . . ?
C17 C12 C13 C14 -3.5(4) . . . . ?
C18 C11 C12 C13 -144.2(3) . . . . ?
C18 C11 C12 C17 35.5(4) . . . . ?
C18 C19 C20 C9 -2.5(4) . . . . ?
C18 C19 C20 C21 174.7(3) . . . . ?
C19 C20 C21 C6 -166.3(3) . . . . ?
C19 C20 C21 C22 5.8(5) . . . . ?
C20 C9 C10 C11 -0.8(4) . . . . ?
C20 C21 C22 C4 -171.5(3) . . . . ?
C21 C6 C7 C8 57.3(3) . . . . ?
C21 C6 C7 C23 177.8(3) . . . . ?
C21 C6 C7 C24 -57.9(3) . . . . ?
C22 C4 C5 C6 24.5(4) . . . . ?
C23 C7 C8 O3 17.6(5) . . . . ?
C23 C7 C8 C9 -164.0(3) . . . . ?
C24 C7 C8 O3 -103.3(4) . . . . ?
C24 C7 C8 C9 75.2(3) . . . . ?
C25 O4 C15 C14 -0.6(4) . . . . ?
C25 O4 C15 C16 179.0(3) . . . . ?
C25 C26 C27 C28 -177.0(3) . . . . ?
C25 C26 C31 C30 177.4(3) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C27 C26 C31 C30 -0.5(5) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C29 C30 C31 C26 0.5(5) . . . . ?
C31 C26 C27 C28 1.0(5) . . . . ?
