#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:25:42 +0300 (Fri, 05 May 2023) $
#$Revision: 283483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159239.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_7159239
loop_
_publ_author_name
'Gond, Kavyashree Kuppayya'
'Maddani, Mahagundappa Rachappa'
_publ_section_title
;
 Addition of sulfonylphthalides to para-quinone methides: Selective
 1,6-additions and oxidative annulations.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2504
_journal_page_last               2508
_journal_paper_doi               10.1039/d2ob02134j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C29 H29 Cl O4'
_chemical_formula_sum            'C29 H29 Cl O4'
_chemical_formula_weight         476.97
_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
_audit_creation_date             2022-07-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-08 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.569(2)
_cell_angle_beta                 104.348(2)
_cell_angle_gamma                96.070(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9448(6)
_cell_length_b                   10.8509(6)
_cell_length_c                   12.3306(7)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.75
_cell_volume                     1278.38(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15977
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2012/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0533
_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)+(0.0455P)²+0.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             4809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02134j2.cif
_cod_data_source_block           pgn-kg-423_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7159239--7159241.cif.
;
_cod_database_code               7159239
_shelxl_version_number           2014-1
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C21(H21)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_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
C1 C 0.0241(2) 0.0713(2) 0.1604(2) 0.0556(6) Uani 1 1 d . . . . .
H1 H 0.0209 0.0121 0.1025 0.067 Uiso 1 1 calc R U . . .
C2 C -0.0735(3) 0.0595(2) 0.2216(2) 0.0687(7) Uani 1 1 d . . . . .
H2 H -0.1424 -0.0084 0.2057 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0705(2) 0.1472(3) 0.3063(2) 0.0706(7) Uani 1 1 d . . . . .
H3 H -0.1378 0.1384 0.3470 0.085 Uiso 1 1 calc R U . . .
C4 C 0.0313(2) 0.2480(2) 0.3316(2) 0.0558(6) Uani 1 1 d . . . . .
H4 H 0.0320 0.3076 0.3883 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1325(2) 0.26020(17) 0.27213(17) 0.0425(5) Uani 1 1 d . . . . .
C6 C 0.1281(2) 0.17194(17) 0.18498(17) 0.0430(5) Uani 1 1 d . . . . .
C7 C 0.2254(2) 0.19048(18) 0.11297(17) 0.0457(5) Uani 1 1 d . . . . .
C8 C 0.3758(2) 0.34737(17) 0.25688(16) 0.0415(5) Uani 1 1 d . . . . .
C9 C 0.2474(2) 0.36401(18) 0.30140(18) 0.0469(5) Uani 1 1 d . . . . .
C10 C 0.4676(2) 0.27004(17) 0.33903(17) 0.0425(5) Uani 1 1 d . . . . .
C11 C 0.5131(3) 0.3103(2) 0.45224(19) 0.0607(6) Uani 1 1 d . . . . .
H11 H 0.4850 0.3830 0.4776 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5992(3) 0.2441(2) 0.5277(2) 0.0690(7) Uani 1 1 d . . . . .
H12 H 0.6307 0.2730 0.6029 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6382(2) 0.1349(2) 0.4905(2) 0.0562(6) Uani 1 1 d . . . . .
C14 C 0.5912(2) 0.0916(2) 0.3798(2) 0.0562(6) Uani 1 1 d . . . . .
H14 H 0.6159 0.0168 0.3556 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5070(2) 0.15949(19) 0.30437(19) 0.0475(5) Uani 1 1 d . . . . .
H15 H 0.4764 0.1303 0.2292 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4488(2) 0.47085(17) 0.23500(17) 0.0409(4) Uani 1 1 d . . . . .
C17 C 0.5902(2) 0.50529(17) 0.27518(17) 0.0424(5) Uani 1 1 d . . . . .
H17 H 0.6435 0.4538 0.3220 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6564(2) 0.61547(17) 0.24773(17) 0.0420(5) Uani 1 1 d . . . . .
C19 C 0.5724(2) 0.68992(17) 0.17617(17) 0.0428(5) Uani 1 1 d . . . . .
C20 C 0.4271(2) 0.65872(18) 0.13407(16) 0.0425(5) Uani 1 1 d . . . . .
C21 C 0.3694(2) 0.54783(18) 0.16594(18) 0.0462(5) Uani 1 1 d . . . . .
H21 H 0.2736 0.5245 0.1398 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3335(2) 0.7407(2) 0.05778(18) 0.0521(5) Uani 1 1 d . . . . .
C23 C 0.3408(5) 0.8674(3) 0.1175(3) 0.1158(13) Uani 1 1 d . . . . .
H23A H 0.4365 0.9040 0.1420 0.174 Uiso 1 1 calc R U . . .
H23B H 0.3025 0.8585 0.1814 0.174 Uiso 1 1 calc R U . . .
H23C H 0.2881 0.9199 0.0670 0.174 Uiso 1 1 calc R U . . .
C24 C 0.3758(3) 0.7540(4) -0.0517(2) 0.0993(11) Uani 1 1 d . . . . .
H24A H 0.4670 0.8002 -0.0369 0.149 Uiso 1 1 calc R U . . .
H24B H 0.3095 0.7970 -0.1016 0.149 Uiso 1 1 calc R U . . .
H24C H 0.3777 0.6730 -0.0857 0.149 Uiso 1 1 calc R U . . .
C25 C 0.1794(3) 0.6857(3) 0.0265(3) 0.1067(12) Uani 1 1 d . . . . .
H25A H 0.1484 0.6748 0.0936 0.160 Uiso 1 1 calc R U . . .
H25B H 0.1690 0.6067 -0.0149 0.160 Uiso 1 1 calc R U . . .
H25C H 0.1243 0.7411 -0.0188 0.160 Uiso 1 1 calc R U . . .
C26 C 0.8140(2) 0.6544(2) 0.2976(2) 0.0530(5) Uani 1 1 d . . . . .
C27 C 0.8922(3) 0.6717(3) 0.2054(3) 0.0809(8) Uani 1 1 d . . . . .
H27A H 0.8739 0.5972 0.1565 0.121 Uiso 1 1 calc R U . . .
H27B H 0.9908 0.6889 0.2392 0.121 Uiso 1 1 calc R U . . .
H27C H 0.8607 0.7398 0.1630 0.121 Uiso 1 1 calc R U . . .
C28 C 0.8343(3) 0.7749(2) 0.3733(2) 0.0704(7) Uani 1 1 d . . . . .
H28A H 0.7961 0.8397 0.3294 0.106 Uiso 1 1 calc R U . . .
H28B H 0.9323 0.7987 0.4061 0.106 Uiso 1 1 calc R U . . .
H28C H 0.7872 0.7614 0.4318 0.106 Uiso 1 1 calc R U . . .
C29 C 0.8807(2) 0.5554(2) 0.3712(2) 0.0728(8) Uani 1 1 d . . . . .
H29A H 0.8346 0.5424 0.4303 0.109 Uiso 1 1 calc R U . . .
H29B H 0.9780 0.5830 0.4031 0.109 Uiso 1 1 calc R U . . .
H29C H 0.8710 0.4789 0.3261 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74960(8) 0.05224(8) 0.58383(7) 0.0874(3) Uani 1 1 d . . . . .
O1 O 0.33324(14) 0.28054(12) 0.14426(12) 0.0479(4) Uani 1 1 d . . . . .
O2 O 0.24741(19) 0.45246(15) 0.36428(15) 0.0710(5) Uani 1 1 d . . . . .
O3 O 0.21106(18) 0.13302(15) 0.02327(13) 0.0643(5) Uani 1 1 d . . . . .
O4 O 0.63481(18) 0.80224(13) 0.15144(14) 0.0616(4) Uani 1 1 d . . . . .
H4A H 0.6518 0.7939 0.0899 0.092 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'
Cl Cl 0.1484 0.1585 '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
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.7(2) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.60(19) . . ?
C4 C5 C9 120.9(2) . . ?
C6 C5 C9 119.51(18) . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C7 119.67(19) . . ?
C5 C6 C7 120.33(17) . . ?
O1 C7 C6 118.75(17) . . ?
O3 C7 C6 124.23(19) . . ?
O3 C7 O1 116.92(19) . . ?
C10 C8 C9 106.90(16) . . ?
C16 C8 C9 112.17(16) . . ?
C16 C8 C10 115.20(16) . . ?
O1 C8 C9 110.51(15) . . ?
O1 C8 C10 109.39(15) . . ?
O1 C8 C16 102.64(15) . . ?
C5 C9 C8 116.11(17) . . ?
O2 C9 C5 122.9(2) . . ?
O2 C9 C8 120.67(18) . . ?
C11 C10 C8 119.91(18) . . ?
C15 C10 C8 121.90(18) . . ?
C15 C10 C11 118.2(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 Cl1 120.0(2) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 Cl1 119.60(19) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.0(2) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C8 122.99(17) . . ?
C17 C16 C21 119.05(17) . . ?
C21 C16 C8 117.85(17) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.92(18) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 117.21(17) . . ?
C17 C18 C26 120.86(17) . . ?
C19 C18 C26 121.90(17) . . ?
C18 C19 C20 122.68(17) . . ?
O4 C19 C18 118.22(18) . . ?
O4 C19 C20 118.99(18) . . ?
C19 C20 C22 123.23(18) . . ?
C21 C20 C19 116.43(18) . . ?
C21 C20 C22 120.34(18) . . ?
C16 C21 C20 122.69(18) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C20 110.2(2) . . ?
C23 C22 C24 110.4(3) . . ?
C23 C22 C25 106.5(3) . . ?
C24 C22 C20 110.77(19) . . ?
C24 C22 C25 106.7(2) . . ?
C25 C22 C20 112.16(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C18 111.67(19) . . ?
C27 C26 C28 110.7(2) . . ?
C28 C26 C18 108.97(19) . . ?
C29 C26 C18 111.09(17) . . ?
C29 C26 C27 107.1(2) . . ?
C29 C26 C28 107.2(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 O1 C8 123.38(15) . . ?
C19 O4 H4A 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 C6 1.396(3) . ?
C5 C9 1.480(3) . ?
C6 C7 1.472(3) . ?
C7 O1 1.339(2) . ?
C7 O3 1.214(2) . ?
C8 C9 1.534(3) . ?
C8 C10 1.530(3) . ?
C8 C16 1.523(3) . ?
C8 O1 1.479(2) . ?
C9 O2 1.206(2) . ?
C10 C11 1.391(3) . ?
C10 C15 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(4) . ?
C13 C14 1.372(3) . ?
C13 Cl1 1.740(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 C21 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(3) . ?
C18 C19 1.403(3) . ?
C18 C26 1.540(3) . ?
C19 C20 1.408(3) . ?
C19 O4 1.389(2) . ?
C20 C21 1.393(3) . ?
C20 C22 1.536(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.516(4) . ?
C22 C24 1.518(3) . ?
C22 C25 1.531(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.535(3) . ?
C26 C28 1.537(3) . ?
C26 C29 1.535(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O4 H4A 0.8200 . ?
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
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C7 O1 -173.40(18) . . . . ?
C1 C6 C7 O3 10.3(3) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 C7 -174.6(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C3 C4 C5 C9 -176.8(2) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C7 173.33(19) . . . . ?
C4 C5 C9 C8 161.66(19) . . . . ?
C4 C5 C9 O2 -12.2(3) . . . . ?
C5 C6 C7 O1 11.8(3) . . . . ?
C5 C6 C7 O3 -164.5(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C5 C9 C8 -16.9(3) . . . . ?
C6 C5 C9 O2 169.3(2) . . . . ?
C6 C7 O1 C8 11.8(3) . . . . ?
C8 C10 C11 C12 -178.1(2) . . . . ?
C8 C10 C15 C14 179.30(18) . . . . ?
C8 C16 C17 C18 175.63(19) . . . . ?
C8 C16 C21 C20 -175.49(18) . . . . ?
C9 C5 C6 C1 177.13(19) . . . . ?
C9 C5 C6 C7 -8.1(3) . . . . ?
C9 C8 C10 C11 -56.2(2) . . . . ?
C9 C8 C10 C15 123.51(19) . . . . ?
C9 C8 C16 C17 129.8(2) . . . . ?
C9 C8 C16 C21 -54.1(2) . . . . ?
C9 C8 O1 C7 -34.9(2) . . . . ?
C10 C8 C9 C5 -82.9(2) . . . . ?
C10 C8 C9 O2 91.1(2) . . . . ?
C10 C8 C16 C17 7.2(3) . . . . ?
C10 C8 C16 C21 -176.72(18) . . . . ?
C10 C8 O1 C7 82.5(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C10 C15 C14 -1.0(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C13 Cl1 178.65(19) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C15 C10 C11 C12 2.2(3) . . . . ?
C16 C8 C9 C5 149.92(17) . . . . ?
C16 C8 C9 O2 -36.1(3) . . . . ?
C16 C8 C10 C11 69.2(3) . . . . ?
C16 C8 C10 C15 -111.1(2) . . . . ?
C16 C8 O1 C7 -154.70(17) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 C26 177.60(19) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C17 C18 C19 O4 177.41(18) . . . . ?
C17 C18 C26 C27 122.4(2) . . . . ?
C17 C18 C26 C28 -115.0(2) . . . . ?
C17 C18 C26 C29 2.9(3) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C18 C19 C20 C22 178.63(19) . . . . ?
C19 C18 C26 C27 -59.6(3) . . . . ?
C19 C18 C26 C28 63.0(3) . . . . ?
C19 C18 C26 C29 -179.1(2) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C19 C20 C22 C23 -60.4(3) . . . . ?
C19 C20 C22 C24 62.1(3) . . . . ?
C19 C20 C22 C25 -178.8(2) . . . . ?
C21 C16 C17 C18 -0.4(3) . . . . ?
C21 C20 C22 C23 119.1(3) . . . . ?
C21 C20 C22 C24 -118.4(3) . . . . ?
C21 C20 C22 C25 0.6(3) . . . . ?
C22 C20 C21 C16 -179.64(18) . . . . ?
C26 C18 C19 C20 -176.92(19) . . . . ?
C26 C18 C19 O4 -0.7(3) . . . . ?
Cl1 C13 C14 C15 -177.51(16) . . . . ?
O1 C8 C9 C5 36.0(2) . . . . ?
O1 C8 C9 O2 -150.0(2) . . . . ?
O1 C8 C10 C11 -175.85(18) . . . . ?
O1 C8 C10 C15 3.8(2) . . . . ?
O1 C8 C16 C17 -111.6(2) . . . . ?
O1 C8 C16 C21 64.5(2) . . . . ?
O3 C7 O1 C8 -171.63(18) . . . . ?
O4 C19 C20 C21 -177.06(18) . . . . ?
O4 C19 C20 C22 2.4(3) . . . . ?
