#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:25:42 +0300 (Fri, 05 May 2023) $
#$Revision: 283483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159240.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_7159240
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         'C30 H32 O4'
_chemical_formula_sum            'C30 H32 O4'
_chemical_formula_weight         456.55
_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
_audit_creation_date             2022-07-08
_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                92.652(6)
_cell_angle_beta                 104.732(6)
_cell_angle_gamma                95.795(6)
_cell_formula_units_Z            2
_cell_length_a                   9.895(2)
_cell_length_b                   10.862(2)
_cell_length_c                   12.428(3)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.75
_cell_volume                     1281.6(5)
_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      299.0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.994
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34408
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.979
_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    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0686
_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)+(0.0361P)²+1.3451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3363
_reflns_number_total             4486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02134j2.cif
_cod_data_source_block           akas_0m_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               7159240
_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   0.992
_shelx_estimated_absorpt_t_min   0.979
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C15(H15), C17(H17), C18(H18),
 C20(H20), 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), C30(H30A,H30B,H30C)
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 0.1346(3) 0.2603(2) 0.2702(2) 0.0411(6) Uani 1 1 d . . . . .
C2 C 0.0329(3) 0.2487(3) 0.3291(3) 0.0539(8) Uani 1 1 d . . . . .
H2 H 0.0341 0.3083 0.3856 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0696(3) 0.1489(3) 0.3039(3) 0.0680(10) Uani 1 1 d . . . . .
H3 H -0.1371 0.1409 0.3440 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0731(3) 0.0609(3) 0.2201(3) 0.0667(10) Uani 1 1 d . . . . .
H4 H -0.1425 -0.0066 0.2044 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0247(3) 0.0716(3) 0.1592(3) 0.0552(8) Uani 1 1 d . . . . .
H5 H 0.0210 0.0122 0.1019 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1295(3) 0.1720(2) 0.1837(2) 0.0413(6) Uani 1 1 d . . . . .
C7 C 0.2262(3) 0.1904(2) 0.1118(2) 0.0449(7) Uani 1 1 d . . . . .
C8 C 0.3778(3) 0.3473(2) 0.2546(2) 0.0397(6) Uani 1 1 d . . . . .
C9 C 0.2494(3) 0.3641(3) 0.2991(2) 0.0463(7) Uani 1 1 d . . . . .
C10 C 0.4511(3) 0.4703(2) 0.2331(2) 0.0394(6) Uani 1 1 d . . . . .
C11 C 0.5932(3) 0.5050(2) 0.2748(2) 0.0414(6) Uani 1 1 d . . . . .
H11 H 0.6468 0.4539 0.3219 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6591(3) 0.6150(2) 0.2481(2) 0.0408(6) Uani 1 1 d . . . . .
C13 C 0.5749(3) 0.6886(2) 0.1762(2) 0.0413(6) Uani 1 1 d . . . . .
C14 C 0.4290(3) 0.6578(2) 0.1334(2) 0.0413(6) Uani 1 1 d . . . . .
C15 C 0.3716(3) 0.5469(2) 0.1638(2) 0.0444(7) Uani 1 1 d . . . . .
H15 H 0.2755 0.5233 0.1362 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4700(3) 0.2688(2) 0.3354(2) 0.0407(6) Uani 1 1 d . . . . .
C17 C 0.5160(4) 0.3069(3) 0.4484(3) 0.0598(9) Uani 1 1 d . . . . .
H17 H 0.4895 0.3799 0.4746 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6008(4) 0.2375(3) 0.5223(3) 0.0661(9) Uani 1 1 d . . . . .
H18 H 0.6311 0.2655 0.5973 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6415(3) 0.1277(3) 0.4876(3) 0.0524(8) Uani 1 1 d . . . . .
C20 C 0.5937(3) 0.0894(3) 0.3759(3) 0.0506(7) Uani 1 1 d . . . . .
H20 H 0.6180 0.0151 0.3504 0.061 Uiso 1 1 calc R U . . .
C21 C 0.5102(3) 0.1590(2) 0.3003(2) 0.0455(7) Uani 1 1 d . . . . .
H21 H 0.4810 0.1312 0.2252 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8174(3) 0.6532(3) 0.2991(3) 0.0515(7) Uani 1 1 d . . . . .
C23 C 0.8378(4) 0.7737(3) 0.3736(3) 0.0702(10) Uani 1 1 d . . . . .
H23A H 0.9364 0.7977 0.4060 0.105 Uiso 1 1 calc R U . . .
H23B H 0.7912 0.7608 0.4318 0.105 Uiso 1 1 calc R U . . .
H23C H 0.7985 0.8381 0.3296 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8965(4) 0.6702(4) 0.2084(3) 0.0809(11) Uani 1 1 d . . . . .
H24A H 0.9958 0.6857 0.2426 0.121 Uiso 1 1 calc R U . . .
H24B H 0.8661 0.7392 0.1668 0.121 Uiso 1 1 calc R U . . .
H24C H 0.8771 0.5963 0.1590 0.121 Uiso 1 1 calc R U . . .
C25 C 0.8846(3) 0.5552(3) 0.3732(3) 0.0735(10) Uani 1 1 d . . . . .
H25A H 0.9823 0.5832 0.4061 0.110 Uiso 1 1 calc R U . . .
H25B H 0.8762 0.4787 0.3289 0.110 Uiso 1 1 calc R U . . .
H25C H 0.8375 0.5423 0.4311 0.110 Uiso 1 1 calc R U . . .
C26 C 0.3343(3) 0.7394(3) 0.0569(2) 0.0500(7) Uani 1 1 d . . . . .
C27 C 0.3381(6) 0.8639(4) 0.1177(4) 0.126(2) Uani 1 1 d . . . . .
H27A H 0.2830 0.9161 0.0683 0.189 Uiso 1 1 calc R U . . .
H27B H 0.4336 0.9021 0.1427 0.189 Uiso 1 1 calc R U . . .
H27C H 0.3002 0.8525 0.1809 0.189 Uiso 1 1 calc R U . . .
C28 C 0.3770(5) 0.7544(5) -0.0501(3) 0.1097(17) Uani 1 1 d . . . . .
H28A H 0.3069 0.7930 -0.1014 0.165 Uiso 1 1 calc R U . . .
H28B H 0.3856 0.6744 -0.0822 0.165 Uiso 1 1 calc R U . . .
H28C H 0.4657 0.8055 -0.0349 0.165 Uiso 1 1 calc R U . . .
C29 C 0.1803(4) 0.6834(4) 0.0240(4) 0.1111(17) Uani 1 1 d . . . . .
H29A H 0.1245 0.7379 -0.0222 0.167 Uiso 1 1 calc R U . . .
H29B H 0.1481 0.6726 0.0899 0.167 Uiso 1 1 calc R U . . .
H29C H 0.1716 0.6043 -0.0166 0.167 Uiso 1 1 calc R U . . .
C30 C 0.7346(4) 0.0517(4) 0.5678(3) 0.0766(11) Uani 1 1 d . . . . .
H30A H 0.8158 0.0385 0.5418 0.115 Uiso 1 1 calc R U . . .
H30B H 0.6832 -0.0269 0.5722 0.115 Uiso 1 1 calc R U . . .
H30C H 0.7641 0.0953 0.6404 0.115 Uiso 1 1 calc R U . . .
O1 O 0.3334(2) 0.28110(16) 0.14229(15) 0.0467(5) Uani 1 1 d . . . . .
O2 O 0.2117(2) 0.13250(19) 0.02305(17) 0.0638(6) Uani 1 1 d . . . . .
O3 O 0.2492(3) 0.4525(2) 0.3609(2) 0.0710(7) Uani 1 1 d . . . . .
O4 O 0.6382(2) 0.80086(18) 0.15281(18) 0.0608(6) Uani 1 1 d . . . . .
H4A H 0.6489 0.7946 0.0896 0.091 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
C2 C1 C6 119.5(3) . . ?
C2 C1 C9 120.8(3) . . ?
C6 C1 C9 119.7(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 120.3(2) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 119.7(3) . . ?
O1 C7 C6 118.6(2) . . ?
O2 C7 C6 124.3(3) . . ?
O2 C7 O1 117.0(3) . . ?
C10 C8 C9 112.4(2) . . ?
C10 C8 C16 115.5(2) . . ?
C16 C8 C9 106.8(2) . . ?
O1 C8 C9 110.3(2) . . ?
O1 C8 C10 102.5(2) . . ?
O1 C8 C16 109.2(2) . . ?
C1 C9 C8 116.0(2) . . ?
O3 C9 C1 123.0(3) . . ?
O3 C9 C8 120.8(3) . . ?
C11 C10 C8 123.0(2) . . ?
C11 C10 C15 119.0(2) . . ?
C15 C10 C8 118.0(2) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.3(2) . . ?
C11 C12 C22 120.5(2) . . ?
C13 C12 C22 122.2(2) . . ?
C12 C13 C14 122.8(2) . . ?
O4 C13 C12 117.8(2) . . ?
O4 C13 C14 119.3(2) . . ?
C13 C14 C26 123.5(2) . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 C26 120.2(3) . . ?
C10 C15 C14 122.8(3) . . ?
C10 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C8 120.1(2) . . ?
C21 C16 C8 122.2(2) . . ?
C21 C16 C17 117.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C30 122.1(3) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C30 120.7(3) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 120.8(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C12 109.1(3) . . ?
C23 C22 C24 110.3(3) . . ?
C24 C22 C12 111.5(3) . . ?
C25 C22 C12 111.5(2) . . ?
C25 C22 C23 107.0(3) . . ?
C25 C22 C24 107.3(3) . . ?
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 C14 109.8(3) . . ?
C27 C26 C29 106.0(4) . . ?
C28 C26 C14 111.2(3) . . ?
C28 C26 C27 111.1(4) . . ?
C28 C26 C29 106.5(3) . . ?
C29 C26 C14 112.0(3) . . ?
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 . . ?
C19 C30 H30A 109.5 . . ?
C19 C30 H30B 109.5 . . ?
C19 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 O1 C8 123.4(2) . . ?
C13 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 C2 1.386(4) . ?
C1 C6 1.395(4) . ?
C1 C9 1.479(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C7 1.472(4) . ?
C7 O1 1.338(3) . ?
C7 O2 1.212(3) . ?
C8 C9 1.532(4) . ?
C8 C10 1.522(3) . ?
C8 C16 1.529(4) . ?
C8 O1 1.480(3) . ?
C9 O3 1.202(3) . ?
C10 C11 1.375(4) . ?
C10 C15 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C12 C13 1.398(4) . ?
C12 C22 1.539(4) . ?
C13 C14 1.404(4) . ?
C13 O4 1.391(3) . ?
C14 C15 1.388(4) . ?
C14 C26 1.537(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 C21 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 C20 1.377(4) . ?
C19 C30 1.513(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.533(4) . ?
C22 C24 1.535(5) . ?
C22 C25 1.532(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 1.511(5) . ?
C26 C28 1.505(5) . ?
C26 C29 1.527(5) . ?
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 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 -0.6(5) . . . . ?
C1 C6 C7 O1 11.3(4) . . . . ?
C1 C6 C7 O2 -165.0(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C2 C1 C6 C7 172.8(2) . . . . ?
C2 C1 C9 C8 162.1(2) . . . . ?
C2 C1 C9 O3 -12.0(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -174.1(3) . . . . ?
C5 C6 C7 O1 -174.3(2) . . . . ?
C5 C6 C7 O2 9.4(4) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
C6 C1 C9 C8 -17.0(4) . . . . ?
C6 C1 C9 O3 168.9(3) . . . . ?
C6 C7 O1 C8 12.9(4) . . . . ?
C8 C10 C11 C12 176.1(2) . . . . ?
C8 C10 C15 C14 -176.3(2) . . . . ?
C8 C16 C17 C18 -179.3(3) . . . . ?
C8 C16 C21 C20 -179.8(2) . . . . ?
C9 C1 C2 C3 -177.4(3) . . . . ?
C9 C1 C6 C5 177.5(2) . . . . ?
C9 C1 C6 C7 -8.1(4) . . . . ?
C9 C8 C10 C11 128.5(3) . . . . ?
C9 C8 C10 C15 -54.9(3) . . . . ?
C9 C8 C16 C17 -55.7(3) . . . . ?
C9 C8 C16 C21 124.1(3) . . . . ?
C9 C8 O1 C7 -36.1(3) . . . . ?
C10 C8 C9 C1 150.3(2) . . . . ?
C10 C8 C9 O3 -35.4(4) . . . . ?
C10 C8 C16 C17 70.1(3) . . . . ?
C10 C8 C16 C21 -110.1(3) . . . . ?
C10 C8 O1 C7 -155.9(2) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C10 C11 C12 C22 178.0(3) . . . . ?
C11 C10 C15 C14 0.4(4) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C11 C12 C13 O4 177.4(2) . . . . ?
C11 C12 C22 C23 -115.6(3) . . . . ?
C11 C12 C22 C24 122.2(3) . . . . ?
C11 C12 C22 C25 2.3(4) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C12 C13 C14 C26 178.3(3) . . . . ?
C13 C12 C22 C23 62.9(3) . . . . ?
C13 C12 C22 C24 -59.3(4) . . . . ?
C13 C12 C22 C25 -179.2(3) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C13 C14 C26 C27 -62.1(4) . . . . ?
C13 C14 C26 C28 61.3(4) . . . . ?
C13 C14 C26 C29 -179.6(3) . . . . ?
C15 C10 C11 C12 -0.5(4) . . . . ?
C15 C14 C26 C27 118.0(4) . . . . ?
C15 C14 C26 C28 -118.6(4) . . . . ?
C15 C14 C26 C29 0.5(4) . . . . ?
C16 C8 C9 C1 -82.1(3) . . . . ?
C16 C8 C9 O3 92.2(3) . . . . ?
C16 C8 C10 C11 5.6(4) . . . . ?
C16 C8 C10 C15 -177.8(2) . . . . ?
C16 C8 O1 C7 81.0(3) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C18 C19 C30 179.7(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C16 -1.1(4) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C22 C12 C13 C14 -176.8(3) . . . . ?
C22 C12 C13 O4 -1.2(4) . . . . ?
C26 C14 C15 C10 -179.4(3) . . . . ?
C30 C19 C20 C21 -178.7(3) . . . . ?
O1 C8 C9 C1 36.5(3) . . . . ?
O1 C8 C9 O3 -149.2(3) . . . . ?
O1 C8 C10 C11 -113.1(3) . . . . ?
O1 C8 C10 C15 63.5(3) . . . . ?
O1 C8 C16 C17 -175.0(2) . . . . ?
O1 C8 C16 C21 4.8(3) . . . . ?
O2 C7 O1 C8 -170.6(2) . . . . ?
O4 C13 C14 C15 -177.4(2) . . . . ?
O4 C13 C14 C26 2.7(4) . . . . ?
