#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:47:30 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568274.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_1568274
loop_
_publ_author_name
'Maeda, Takeshi'
'Oka, Taishi'
'Sakamaki, Daisuke'
'Fujiwara, Hideki'
'Suzuki, Naoya'
'Yagi, Shigeyuki'
'Konishi, Tatsuki'
'Kamada, Kenji'
_publ_section_title
;
 Unveiling a new aspect of oxocarbons: open-shell character of 4- and
 5-membered oxocarbon derivatives showing near-infrared absorption.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              1978
_journal_page_last               1985
_journal_paper_doi               10.1039/d2sc06612b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C34 H43 Cl3 O3 S2'
_chemical_formula_sum            'C34 H43 Cl3 O3 S2'
_chemical_formula_weight         670.19
_chemical_name_systematic        CR1b
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.894(7)
_cell_angle_beta                 93.914(7)
_cell_angle_gamma                104.037(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8829(10)
_cell_length_b                   11.8981(11)
_cell_length_c                   14.5843(12)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     1786.1(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17414
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     422
_refine_ls_number_reflns         3918
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    7.9339    0.8157    5.8243
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3918
_reflns_number_total             8104
_reflns_threshold_expression     F>2.0σ(F)
_cod_data_source_file            d2sc06612b2.cif
_cod_data_source_block           CR1b
_cod_depositor_comments
'Adding full bibliography for 1568273--1568275.cif.'
_cod_database_code               1568274
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.8966(3) 0.3041(5) 0.5666(2) 0.2292(19) Uani 1 2 d . . .
Cl2 Cl 0.8310(6) 0.4316(4) 0.7259(4) 0.265(3) Uani 1 2 d . . .
Cl3 Cl 1.0275(3) 0.3179(4) 0.7419(3) 0.1934(15) Uani 1 2 d . . .
S1 S 0.36810(13) 0.30154(13) 0.32450(10) 0.0580(4) Uani 1 2 d . . .
S2 S 0.41890(12) -0.26855(13) 1.03392(10) 0.0581(4) Uani 1 2 d . . .
O1 O 0.6678(3) 0.1067(4) 0.7090(3) 0.0668(12) Uani 1 2 d . . .
O2 O 0.2407(4) 0.0032(7) 0.5761(4) 0.143(2) Uani 1 2 d . . .
O3 O 0.2479(4) -0.1040(5) 0.7286(3) 0.0965(16) Uani 1 2 d . . .
C1 C 0.2824(4) 0.1962(5) 0.3782(3) 0.0499(14) Uani 1 2 d . . .
C2 C 0.3375(4) 0.1555(4) 0.4467(3) 0.0482(14) Uani 1 2 d . . .
C3 C 0.4685(4) 0.1942(4) 0.4831(3) 0.0426(13) Uani 1 2 d . . .
C4 C 0.5535(5) 0.2790(4) 0.4440(3) 0.0491(14) Uani 1 2 d . . .
C5 C 0.5222(5) 0.3324(4) 0.3761(3) 0.0482(14) Uani 1 2 d . . .
C6 C 0.1395(5) 0.1549(5) 0.3438(4) 0.0617(17) Uani 1 2 d . . .
C7 C 0.0836(7) 0.2600(8) 0.3564(7) 0.119(3) Uani 1 2 d . . .
C8 C 0.1196(7) 0.0977(9) 0.2392(5) 0.117(3) Uani 1 2 d . . .
C9 C 0.0714(6) 0.0652(11) 0.3950(8) 0.169(4) Uani 1 2 d . . .
C10 C 0.6183(6) 0.4319(5) 0.3444(4) 0.0615(17) Uani 1 2 d . . .
C11 C 0.5920(9) 0.4268(8) 0.2418(5) 0.120(3) Uani 1 2 d . . .
C12 C 0.6192(13) 0.5439(7) 0.4010(8) 0.215(5) Uani 1 2 d . . .
C13 C 0.7499(8) 0.4088(11) 0.3528(10) 0.184(5) Uani 1 2 d . . .
C14 C 0.5202(4) 0.1554(4) 0.5593(4) 0.0482(14) Uani 1 2 d . . .
C15 C 0.4679(4) 0.0836(4) 0.6171(3) 0.0459(13) Uani 1 2 d . . .
C16 C 0.3390(5) 0.0173(6) 0.6251(4) 0.0702(19) Uani 1 2 d . . .
C17 C 0.3443(5) -0.0415(5) 0.7078(4) 0.0609(17) Uani 1 2 d . . .
C18 C 0.4739(4) -0.0116(4) 0.7483(3) 0.0445(13) Uani 1 2 d . . .
C19 C 0.5511(4) 0.0653(4) 0.6937(3) 0.0453(14) Uani 1 2 d . . .
C20 C 0.5371(4) -0.0437(4) 0.8214(4) 0.0470(14) Uani 1 2 d . . .
C21 C 0.5697(5) -0.2109(4) 1.0071(4) 0.0481(14) Uani 1 2 d . . .
C22 C 0.5890(4) -0.1406(4) 0.9440(4) 0.0490(14) Uani 1 2 d . . .
C23 C 0.4960(4) -0.1098(4) 0.8881(3) 0.0432(13) Uani 1 2 d . . .
C24 C 0.3652(4) -0.1499(4) 0.9021(3) 0.0433(13) Uani 1 2 d . . .
C25 C 0.3211(4) -0.2175(4) 0.9629(3) 0.0451(13) Uani 1 2 d . . .
C26 C 0.6774(5) -0.2474(5) 1.0575(4) 0.0633(18) Uani 1 2 d . . .
C27 C 0.7980(6) -0.1449(7) 1.0834(6) 0.104(3) Uani 1 2 d . . .
C28 C 0.6419(8) -0.2839(9) 1.1476(6) 0.125(4) Uani 1 2 d . . .
C29 C 0.7071(10) -0.3476(9) 0.9892(7) 0.138(4) Uani 1 2 d . . .
C30 C 0.1780(5) -0.2589(5) 0.9746(4) 0.0545(15) Uani 1 2 d . . .
C31 C 0.0977(7) -0.2344(14) 0.8992(8) 0.199(6) Uani 1 2 d . . .
C32 C 0.1528(8) -0.1999(14) 1.0625(8) 0.232(6) Uani 1 2 d . . .
C33 C 0.1401(9) -0.3875(9) 0.9675(13) 0.227(7) Uani 1 2 d . . .
C34 C 0.8840(7) 0.3118(8) 0.6820(6) 0.110(3) Uani 1 2 d . . .
H1 H 0.28517 0.09708 0.47123 0.0559 Uiso 1 2 calc R . .
H2 H 0.63912 0.29915 0.46805 0.0578 Uiso 1 2 calc R . .
H3 H -0.00771 0.23377 0.34334 0.1387 Uiso 1 2 calc R . .
H4 H 0.10687 0.30476 0.41986 0.1387 Uiso 1 2 calc R . .
H5 H 0.11665 0.30902 0.31379 0.1387 Uiso 1 2 calc R . .
H6 H 0.03365 0.08965 0.21321 0.1272 Uiso 1 2 calc R . .
H7 H 0.17799 0.1453 0.2065 0.1272 Uiso 1 2 calc R . .
H8 H 0.1352 0.02067 0.23227 0.1273 Uiso 1 2 calc R . .
H9 H 0.08498 0.10033 0.46103 0.2091 Uiso 1 2 calc R . .
H10 H -0.01831 0.04279 0.37368 0.2091 Uiso 1 2 calc R . .
H11 H 0.10374 -0.00378 0.38436 0.2091 Uiso 1 2 calc R . .
H12 H 0.66296 0.47754 0.22145 0.1343 Uiso 1 2 calc R . .
H13 H 0.57881 0.34695 0.20699 0.1343 Uiso 1 2 calc R . .
H14 H 0.51675 0.45322 0.23095 0.1344 Uiso 1 2 calc R . .
H15 H 0.53774 0.55997 0.39046 0.2315 Uiso 1 2 calc R . .
H16 H 0.637 0.54283 0.46617 0.2315 Uiso 1 2 calc R . .
H17 H 0.68421 0.60453 0.38439 0.2315 Uiso 1 2 calc R . .
H18 H 0.8021 0.45148 0.31361 0.2437 Uiso 1 2 calc R . .
H19 H 0.78863 0.43526 0.41695 0.2437 Uiso 1 2 calc R . .
H20 H 0.74233 0.32553 0.33275 0.2437 Uiso 1 2 calc R . .
H21 H 0.60831 0.18475 0.57256 0.0582 Uiso 1 2 calc R . .
H22 H 0.62546 -0.01683 0.82583 0.0570 Uiso 1 2 calc R . .
H23 H 0.67346 -0.10901 0.93593 0.0611 Uiso 1 2 calc R . .
H24 H 0.30571 -0.1266 0.86625 0.0536 Uiso 1 2 calc R . .
H25 H 0.83835 -0.13226 1.02831 0.1273 Uiso 1 2 calc R . .
H26 H 0.77472 -0.0746 1.11162 0.1272 Uiso 1 2 calc R . .
H27 H 0.85622 -0.1628 1.12749 0.1272 Uiso 1 2 calc R . .
H28 H 0.71731 -0.28288 1.18624 0.1666 Uiso 1 2 calc R . .
H29 H 0.59997 -0.2288 1.18032 0.1667 Uiso 1 2 calc R . .
H30 H 0.58526 -0.36217 1.13401 0.1667 Uiso 1 2 calc R . .
H31 H 0.73501 -0.31687 0.93567 0.1739 Uiso 1 2 calc R . .
H32 H 0.77433 -0.37312 1.0183 0.1738 Uiso 1 2 calc R . .
H33 H 0.63343 -0.41361 0.96924 0.1738 Uiso 1 2 calc R . .
H34 H 0.00978 -0.27213 0.90174 0.2515 Uiso 1 2 calc R . .
H35 H 0.10902 -0.15046 0.90696 0.2515 Uiso 1 2 calc R . .
H36 H 0.1221 -0.26514 0.83947 0.2515 Uiso 1 2 calc R . .
H37 H 0.20282 -0.22011 1.11063 0.2443 Uiso 1 2 calc R . .
H38 H 0.17599 -0.11548 1.06836 0.2443 Uiso 1 2 calc R . .
H39 H 0.06393 -0.22634 1.06937 0.2443 Uiso 1 2 calc R . .
H40 H 0.05147 -0.41069 0.97596 0.2750 Uiso 1 2 calc R . .
H41 H 0.15337 -0.43084 0.90807 0.2750 Uiso 1 2 calc R . .
H42 H 0.19036 -0.40447 1.01721 0.2750 Uiso 1 2 calc R . .
H43 H 0.82123 0.2402 0.68884 0.1257 Uiso 1 2 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 S1 C5 104.9(3) yes . .
C21 S2 C25 104.1(3) yes . .
S1 C1 C2 122.3(4) yes . .
S1 C1 C6 114.5(4) yes . .
C2 C1 C6 123.2(5) yes . .
C1 C2 C3 125.1(5) yes . .
C2 C3 C4 119.5(5) yes . .
C2 C3 C14 123.2(4) yes . .
C4 C3 C14 117.3(4) yes . .
C3 C4 C5 126.6(4) yes . .
S1 C5 C4 121.5(4) yes . .
S1 C5 C10 115.3(4) yes . .
C4 C5 C10 123.1(4) yes . .
C1 C6 C7 109.6(5) yes . .
C1 C6 C8 109.5(5) yes . .
C1 C6 C9 111.3(6) yes . .
C7 C6 C8 108.0(7) yes . .
C7 C6 C9 110.2(7) yes . .
C8 C6 C9 108.1(6) yes . .
C5 C10 C11 111.6(5) yes . .
C5 C10 C12 109.6(6) yes . .
C5 C10 C13 108.8(7) yes . .
C11 C10 C12 112.8(7) yes . .
C11 C10 C13 102.8(7) yes . .
C12 C10 C13 111.1(8) yes . .
C3 C14 C15 133.4(4) yes . .
C14 C15 C16 134.8(5) yes . .
C14 C15 C19 119.1(4) yes . .
C16 C15 C19 106.2(5) yes . .
O2 C16 C15 129.9(7) yes . .
O2 C16 C17 121.6(6) yes . .
C15 C16 C17 108.5(5) yes . .
O3 C17 C16 121.1(5) yes . .
O3 C17 C18 131.1(6) yes . .
C16 C17 C18 107.8(4) yes . .
C17 C18 C19 108.0(5) yes . .
C17 C18 C20 133.9(5) yes . .
C19 C18 C20 118.0(4) yes . .
O1 C19 C15 125.2(5) yes . .
O1 C19 C18 125.2(5) yes . .
C15 C19 C18 109.6(4) yes . .
C18 C20 C23 133.5(4) yes . .
S2 C21 C22 121.1(4) yes . .
S2 C21 C26 115.5(4) yes . .
C22 C21 C26 123.4(5) yes . .
C21 C22 C23 127.9(4) yes . .
C20 C23 C22 118.1(4) yes . .
C20 C23 C24 123.7(5) yes . .
C22 C23 C24 118.2(5) yes . .
C23 C24 C25 125.6(5) yes . .
S2 C25 C24 123.0(4) yes . .
S2 C25 C30 113.6(4) yes . .
C24 C25 C30 123.4(5) yes . .
C21 C26 C27 111.1(6) yes . .
C21 C26 C28 112.1(6) yes . .
C21 C26 C29 107.1(6) yes . .
C27 C26 C28 106.9(6) yes . .
C27 C26 C29 108.2(6) yes . .
C28 C26 C29 111.4(7) yes . .
C25 C30 C31 111.0(6) yes . .
C25 C30 C32 110.5(5) yes . .
C25 C30 C33 110.2(6) yes . .
C31 C30 C32 108.6(8) yes . .
C31 C30 C33 106.6(9) yes . .
C32 C30 C33 109.9(10) yes . .
Cl1 C34 Cl2 109.5(6) yes . .
Cl1 C34 Cl3 110.7(5) yes . .
Cl2 C34 Cl3 111.1(5) yes . .
C1 C2 H1 117.129 no . .
C3 C2 H1 117.733 no . .
C3 C4 H2 116.628 no . .
C5 C4 H2 116.793 no . .
C6 C7 H3 110.061 no . .
C6 C7 H4 109.466 no . .
C6 C7 H5 108.967 no . .
H3 C7 H4 109.442 no . .
H3 C7 H5 109.450 no . .
H4 C7 H5 109.440 no . .
C6 C8 H6 110.265 no . .
C6 C8 H7 109.936 no . .
C6 C8 H8 108.290 no . .
H6 C8 H7 109.442 no . .
H6 C8 H8 109.443 no . .
H7 C8 H8 109.444 no . .
C6 C9 H9 108.404 no . .
C6 C9 H10 109.691 no . .
C6 C9 H11 110.395 no . .
H9 C9 H10 109.444 no . .
H9 C9 H11 109.443 no . .
H10 C9 H11 109.444 no . .
C10 C11 H12 109.595 no . .
C10 C11 H13 110.090 no . .
C10 C11 H14 108.817 no . .
H12 C11 H13 109.445 no . .
H12 C11 H14 109.441 no . .
H13 C11 H14 109.436 no . .
C10 C12 H15 109.839 no . .
C10 C12 H16 109.592 no . .
C10 C12 H17 109.066 no . .
H15 C12 H16 109.442 no . .
H15 C12 H17 109.442 no . .
H16 C12 H17 109.446 no . .
C10 C13 H18 108.923 no . .
C10 C13 H19 109.863 no . .
C10 C13 H20 109.718 no . .
H18 C13 H19 109.439 no . .
H18 C13 H20 109.442 no . .
H19 C13 H20 109.441 no . .
C3 C14 H21 113.124 no . .
C15 C14 H21 113.483 no . .
C18 C20 H22 113.222 no . .
C23 C20 H22 113.277 no . .
C21 C22 H23 116.171 no . .
C23 C22 H23 115.977 no . .
C23 C24 H24 117.067 no . .
C25 C24 H24 117.308 no . .
C26 C27 H25 110.518 no . .
C26 C27 H26 108.524 no . .
C26 C27 H27 109.453 no . .
H25 C27 H26 109.441 no . .
H25 C27 H27 109.442 no . .
H26 C27 H27 109.443 no . .
C26 C28 H28 109.812 no . .
C26 C28 H29 108.653 no . .
C26 C28 H30 110.031 no . .
H28 C28 H29 109.443 no . .
H28 C28 H30 109.440 no . .
H29 C28 H30 109.445 no . .
C26 C29 H31 107.195 no . .
C26 C29 H32 109.693 no . .
C26 C29 H33 111.580 no . .
H31 C29 H32 109.445 no . .
H31 C29 H33 109.435 no . .
H32 C29 H33 109.450 no . .
C30 C31 H34 109.525 no . .
C30 C31 H35 109.847 no . .
C30 C31 H36 109.121 no . .
H34 C31 H35 109.445 no . .
H34 C31 H36 109.444 no . .
H35 C31 H36 109.445 no . .
C30 C32 H37 107.234 no . .
C30 C32 H38 111.250 no . .
C30 C32 H39 109.988 no . .
H37 C32 H38 109.443 no . .
H37 C32 H39 109.443 no . .
H38 C32 H39 109.443 no . .
C30 C33 H40 108.602 no . .
C30 C33 H41 112.445 no . .
C30 C33 H42 107.406 no . .
H40 C33 H41 109.442 no . .
H40 C33 H42 109.450 no . .
H41 C33 H42 109.441 no . .
Cl1 C34 H43 108.283 no . .
Cl2 C34 H43 108.582 no . .
Cl3 C34 H43 108.689 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cl1 C34 1.686(9) yes .
Cl2 C34 1.697(11) yes .
Cl3 C34 1.715(9) yes .
S1 C1 1.720(6) yes .
S1 C5 1.714(5) yes .
S2 C21 1.721(5) yes .
S2 C25 1.725(6) yes .
O1 C19 1.234(5) yes .
O2 C16 1.203(7) yes .
O3 C17 1.223(7) yes .
C1 C2 1.354(8) yes .
C1 C6 1.530(7) yes .
C2 C3 1.419(6) yes .
C3 C4 1.427(7) yes .
C3 C14 1.413(8) yes .
C4 C5 1.340(8) yes .
C5 C10 1.543(7) yes .
C6 C7 1.505(12) yes .
C6 C8 1.526(9) yes .
C6 C9 1.497(13) yes .
C10 C11 1.491(9) yes .
C10 C12 1.426(10) yes .
C10 C13 1.524(12) yes .
C14 C15 1.366(7) yes .
C15 C16 1.458(7) yes .
C15 C19 1.471(7) yes .
C16 C17 1.509(9) yes .
C17 C18 1.425(7) yes .
C18 C19 1.474(7) yes .
C18 C20 1.392(8) yes .
C20 C23 1.394(8) yes .
C21 C22 1.349(8) yes .
C21 C26 1.534(8) yes .
C22 C23 1.415(7) yes .
C23 C24 1.429(6) yes .
C24 C25 1.343(7) yes .
C25 C30 1.547(7) yes .
C26 C27 1.528(8) yes .
C26 C28 1.506(12) yes .
C26 C29 1.516(12) yes .
C30 C31 1.473(14) yes .
C30 C32 1.419(13) yes .
C30 C33 1.466(12) yes .
C2 H1 0.930 no .
C4 H2 0.930 no .
C7 H3 0.960 no .
C7 H4 0.960 no .
C7 H5 0.960 no .
C8 H6 0.960 no .
C8 H7 0.960 no .
C8 H8 0.960 no .
C9 H9 0.960 no .
C9 H10 0.960 no .
C9 H11 0.960 no .
C11 H12 0.960 no .
C11 H13 0.960 no .
C11 H14 0.960 no .
C12 H15 0.960 no .
C12 H16 0.960 no .
C12 H17 0.960 no .
C13 H18 0.960 no .
C13 H19 0.960 no .
C13 H20 0.960 no .
C14 H21 0.930 no .
C20 H22 0.930 no .
C22 H23 0.930 no .
C24 H24 0.930 no .
C27 H25 0.960 no .
C27 H26 0.960 no .
C27 H27 0.960 no .
C28 H28 0.960 no .
C28 H29 0.960 no .
C28 H30 0.960 no .
C29 H31 0.960 no .
C29 H32 0.960 no .
C29 H33 0.960 no .
C31 H34 0.960 no .
C31 H35 0.960 no .
C31 H36 0.960 no .
C32 H37 0.960 no .
C32 H38 0.960 no .
C32 H39 0.960 no .
C33 H40 0.960 no .
C33 H41 0.960 no .
C33 H42 0.960 no .
C34 H43 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C3 3.103(6) no . .
S1 C7 3.097(8) no . .
S1 C8 3.157(7) no . .
S1 C11 2.989(9) no . .
S1 C12 3.402(9) no . .
S2 C23 3.128(5) no . .
S2 C28 2.907(9) no . .
S2 C29 3.553(11) no . .
S2 C32 3.227(11) no . .
S2 C33 3.024(9) no . .
O1 C14 2.852(7) no . .
O1 C16 3.535(6) no . .
O1 C17 3.532(6) no . .
O1 C20 2.847(7) no . .
O2 O3 2.771(9) no . .
O2 C2 2.931(9) no . .
O2 C3 3.470(8) no . .
O2 C9 3.412(13) no . .
O2 C14 3.193(6) no . .
O2 C18 3.506(8) no . .
O2 C19 3.524(6) no . .
O3 C15 3.560(7) no . .
O3 C19 3.549(6) no . .
O3 C20 3.195(6) no . .
O3 C23 3.464(7) no . .
O3 C24 2.958(7) no . .
O3 C31 3.472(14) no . .
C1 C4 2.905(6) no . .
C2 C5 2.930(7) no . .
C2 C7 3.565(11) no . .
C2 C8 3.564(9) no . .
C2 C9 2.828(8) no . .
C2 C15 3.135(8) no . .
C2 C16 3.331(9) no . .
C3 C16 3.363(8) no . .
C4 C12 3.248(10) no . .
C4 C13 2.879(13) no . .
C17 C23 3.342(8) no . .
C17 C24 3.343(8) no . .
C18 C24 3.154(7) no . .
C21 C24 2.926(7) no . .
C22 C25 2.885(6) no . .
C22 C27 2.962(10) no . .
C22 C29 3.191(13) no . .
C24 C31 2.834(9) no . .
C24 C32 3.431(12) no . .
C24 C33 3.589(13) no . .
O1 C2 3.480(6) no . 2_656
O1 C32 3.579(11) no . 2_657
O1 C34 3.058(9) no . .
O2 C9 3.370(8) no . 2_556
C2 O1 3.480(6) no . 2_656
C2 C19 3.524(7) no . 2_656
C3 C19 3.581(6) no . 2_656
C9 O2 3.370(8) no . 2_556
C14 C15 3.489(7) no . 2_656
C15 C14 3.489(7) no . 2_656
C19 C2 3.524(7) no . 2_656
C19 C3 3.581(6) no . 2_656
C32 O1 3.579(11) no . 2_657
C34 O1 3.058(9) no . .
S1 H1 3.5325 no . .
S1 H2 3.5076 no . .
S1 H4 3.2543 no . .
S1 H5 2.7542 no . .
S1 H7 2.6715 no . .
S1 H13 2.9619 no . .
S1 H14 2.7480 no . .
S1 H15 3.1103 no . .
S2 H23 3.5122 no . .
S2 H24 3.5368 no . .
S2 H29 2.6940 no . .
S2 H30 2.8074 no . .
S2 H33 3.3105 no . .
S2 H37 2.8083 no . .
S2 H38 3.5677 no . .
S2 H41 3.2676 no . .
S2 H42 2.5842 no . .
O1 H21 2.4614 no . .
O1 H22 2.4492 no . .
O2 H1 2.0751 no . .
O2 H9 2.8838 no . .
O2 H11 3.0548 no . .
O3 H24 2.1473 no . .
O3 H35 3.1672 no . .
O3 H36 2.8920 no . .
C1 H3 3.3138 no . .
C1 H4 2.5977 no . .
C1 H5 2.7134 no . .
C1 H6 3.3200 no . .
C1 H7 2.5761 no . .
C1 H8 2.7732 no . .
C1 H9 2.6573 no . .
C1 H10 3.3277 no . .
C1 H11 2.7035 no . .
C2 H2 3.2757 no . .
C2 H4 3.4492 no . .
C2 H8 3.5574 no . .
C2 H9 2.6984 no . .
C2 H11 2.7542 no . .
C2 H21 3.2706 no . .
C4 H1 3.2841 no . .
C4 H16 2.9962 no . .
C4 H19 2.8756 no . .
C4 H20 2.7214 no . .
C4 H21 2.4690 no . .
C5 H12 3.3278 no . .
C5 H13 2.6090 no . .
C5 H14 2.7794 no . .
C5 H15 2.6390 no . .
C5 H16 2.5636 no . .
C5 H17 3.2651 no . .
C5 H18 3.2996 no . .
C5 H19 2.8329 no . .
C5 H20 2.5347 no . .
C6 H1 2.6553 no . .
C7 H6 2.5442 no . .
C7 H7 2.7486 no . .
C7 H8 3.2658 no . .
C7 H9 2.6542 no . .
C7 H10 2.6201 no . .
C7 H11 3.2968 no . .
C8 H3 2.7006 no . .
C8 H4 3.2854 no . .
C8 H5 2.5529 no . .
C8 H9 3.2777 no . .
C8 H10 2.6335 no . .
C8 H11 2.6238 no . .
C9 H1 2.4191 no . .
C9 H3 2.5790 no . .
C9 H4 2.7313 no . .
C9 H5 3.2782 no . .
C9 H6 2.7359 no . .
C9 H7 3.2716 no . .
C9 H8 2.5152 no . .
C10 H2 2.6446 no . .
C11 H15 2.6254 no . .
C11 H16 3.2559 no . .
C11 H17 2.6132 no . .
C11 H18 2.3750 no . .
C11 H19 3.1883 no . .
C11 H20 2.6738 no . .
C12 H2 3.2915 no . .
C12 H12 2.6976 no . .
C12 H13 3.2423 no . .
C12 H14 2.5661 no . .
C12 H18 2.7697 no . .
C12 H19 2.5167 no . .
C12 H20 3.2290 no . .
C13 H2 2.5145 no . .
C13 H12 2.4405 no . .
C13 H13 2.5955 no . .
C13 H14 3.2044 no . .
C13 H15 3.2685 no . .
C13 H16 2.6490 no . .
C13 H17 2.5679 no . .
C14 H1 2.6511 no . .
C14 H2 2.5282 no . .
C15 H1 2.8653 no . .
C16 H1 2.6786 no . .
C16 H21 3.3461 no . .
C17 H22 3.3268 no . .
C17 H24 2.7113 no . .
C18 H24 2.8787 no . .
C19 H21 2.4895 no . .
C19 H22 2.4915 no . .
C20 H23 2.5109 no . .
C20 H24 2.6471 no . .
C21 H25 2.8207 no . .
C21 H26 2.6032 no . .
C21 H27 3.3376 no . .
C21 H28 3.3291 no . .
C21 H29 2.5813 no . .
C21 H30 2.8394 no . .
C21 H31 2.6018 no . .
C21 H32 3.2963 no . .
C21 H33 2.6390 no . .
C22 H22 2.4635 no . .
C22 H24 3.2651 no . .
C22 H25 2.8730 no . .
C22 H26 2.9166 no . .
C22 H31 2.9130 no . .
C22 H33 3.4798 no . .
C24 H22 3.2689 no . .
C24 H23 3.2597 no . .
C24 H35 2.7923 no . .
C24 H36 2.6741 no . .
C24 H38 3.3173 no . .
C24 H41 3.5911 no . .
C25 H34 3.3157 no . .
C25 H35 2.7402 no . .
C25 H36 2.5953 no . .
C25 H37 2.5856 no . .
C25 H38 2.6247 no . .
C25 H39 3.2813 no . .
C25 H40 3.3012 no . .
C25 H41 2.6830 no . .
C25 H42 2.6238 no . .
C26 H23 2.6425 no . .
C27 H23 2.6220 no . .
C27 H28 2.4755 no . .
C27 H29 2.7473 no . .
C27 H30 3.2619 no . .
C27 H31 2.5975 no . .
C27 H32 2.6440 no . .
C27 H33 3.3169 no . .
C28 H25 3.2674 no . .
C28 H26 2.7234 no . .
C28 H27 2.4952 no . .
C28 H31 3.3010 no . .
C28 H32 2.6680 no . .
C28 H33 2.7455 no . .
C29 H23 3.1770 no . .
C29 H25 2.5473 no . .
C29 H26 3.2781 no . .
C29 H27 2.7712 no . .
C29 H28 2.8180 no . .
C29 H29 3.2984 no . .
C29 H30 2.5804 no . .
C30 H24 2.6617 no . .
C31 H24 2.4440 no . .
C31 H37 3.1732 no . .
C31 H38 2.5733 no . .
C31 H39 2.5207 no . .
C31 H40 2.5213 no . .
C31 H41 2.5759 no . .
C31 H42 3.1844 no . .
C32 H24 3.5516 no . .
C32 H34 2.5982 no . .
C32 H35 2.4926 no . .
C32 H36 3.1730 no . .
C32 H40 2.5242 no . .
C32 H41 3.2086 no . .
C32 H42 2.5377 no . .
C33 H34 2.4636 no . .
C33 H35 3.1951 no . .
C33 H36 2.5995 no . .
C33 H37 2.5231 no . .
C33 H38 3.2094 no . .
C33 H39 2.5365 no . .
H1 H8 3.5975 no . .
H1 H9 2.1838 no . .
H1 H10 3.3654 no . .
H1 H11 2.2087 no . .
H1 H21 3.5451 no . .
H2 H16 2.9103 no . .
H2 H18 3.4689 no . .
H2 H19 2.2735 no . .
H2 H20 2.3706 no . .
H2 H21 2.2183 no . .
H3 H6 2.4507 no . .
H3 H7 3.1565 no . .
H3 H8 3.4894 no . .
H3 H9 2.8381 no . .
H3 H10 2.3733 no . .
H3 H11 3.4671 no . .
H4 H6 3.4693 no . .
H4 H7 3.5624 no . .
H4 H9 2.5737 no . .
H4 H10 3.0077 no . .
H5 H6 2.6474 no . .
H5 H7 2.5119 no . .
H5 H8 3.4716 no . .
H5 H9 3.5492 no . .
H5 H10 3.4523 no . .
H6 H9 3.5927 no . .
H6 H10 2.5746 no . .
H6 H11 3.0411 no . .
H7 H10 3.5451 no . .
H7 H11 3.4435 no . .
H8 H9 3.4107 no . .
H8 H10 2.7554 no . .
H8 H11 2.3283 no . .
H12 H15 3.0146 no . .
H12 H16 3.5521 no . .
H12 H17 2.5262 no . .
H12 H18 2.0744 no . .
H12 H19 3.2552 no . .
H12 H20 2.8859 no . .
H13 H15 3.4544 no . .
H13 H17 3.5064 no . .
H13 H18 2.6753 no . .
H13 H19 3.5157 no . .
H13 H20 2.5587 no . .
H14 H15 2.3973 no . .
H14 H16 3.4562 no . .
H14 H17 2.8105 no . .
H14 H18 3.2599 no . .
H14 H20 3.5642 no . .
H15 H18 3.5909 no . .
H15 H19 3.4415 no . .
H16 H18 3.1527 no . .
H16 H19 2.3907 no . .
H16 H20 3.4096 no . .
H17 H18 2.5751 no . .
H17 H19 2.6403 no . .
H17 H20 3.4822 no . .
H22 H23 2.2098 no . .
H22 H24 3.5396 no . .
H23 H25 2.2723 no . .
H23 H26 2.6356 no . .
H23 H27 3.5645 no . .
H23 H31 2.7140 no . .
H24 H34 3.3911 no . .
H24 H35 2.2265 no . .
H24 H36 2.2169 no . .
H24 H38 3.3482 no . .
H25 H28 3.3289 no . .
H25 H31 2.3211 no . .
H25 H32 2.7530 no . .
H25 H33 3.4566 no . .
H26 H28 2.8420 no . .
H26 H29 2.6924 no . .
H26 H31 3.3955 no . .
H26 H32 3.5542 no . .
H27 H28 2.1570 no . .
H27 H29 2.9064 no . .
H27 H30 3.3260 no . .
H27 H31 3.0515 no . .
H27 H32 2.6097 no . .
H28 H32 2.6596 no . .
H28 H33 3.2132 no . .
H29 H32 3.5766 no . .
H29 H33 3.5253 no . .
H30 H31 3.4815 no . .
H30 H32 2.7604 no . .
H30 H33 2.4891 no . .
H34 H37 3.4439 no . .
H34 H38 2.9502 no . .
H34 H39 2.4011 no . .
H34 H40 2.2507 no . .
H34 H41 2.7375 no . .
H34 H42 3.3510 no . .
H35 H37 3.3880 no . .
H35 H38 2.3439 no . .
H35 H39 2.7237 no . .
H35 H40 3.3637 no . .
H35 H41 3.4875 no . .
H36 H38 3.4114 no . .
H36 H39 3.4209 no . .
H36 H40 2.9015 no . .
H36 H41 2.4552 no . .
H36 H42 3.4610 no . .
H37 H40 2.7885 no . .
H37 H41 3.4106 no . .
H37 H42 2.3210 no . .
H38 H40 3.4121 no . .
H38 H42 3.4221 no . .
H39 H40 2.3209 no . .
H39 H41 3.4205 no . .
H39 H42 2.8128 no . .
Cl1 H2 3.0427 no . .
Cl1 H3 3.4990 no . 1_655
Cl1 H4 3.2379 no . 1_655
Cl1 H19 3.2260 no . .
Cl1 H21 3.1286 no . .
Cl2 H5 3.1700 no . 2_666
Cl2 H21 3.5816 no . .
Cl3 H12 3.5835 no . 2_766
Cl3 H18 3.1938 no . 2_766
Cl3 H27 3.2810 no . 2_757
Cl3 H28 3.0515 no . 2_757
Cl3 H37 3.5395 no . 2_657
Cl3 H39 3.2760 no . 2_657
Cl3 H41 3.3922 no . 1_665
S1 H16 3.2693 no . 2_666
S2 H13 3.4641 no . 2_656
O1 H1 3.3801 no . 2_656
O1 H8 3.0723 no . 2_656
O1 H11 3.2927 no . 2_656
O1 H37 2.8201 no . 2_657
O1 H38 3.5317 no . 2_657
O1 H43 2.0870 no . .
O2 H9 3.4262 no . 2_556
O2 H10 2.5381 no . 2_556
O2 H21 3.5839 no . 2_656
O3 H3 2.7153 no . 2_556
O3 H6 3.2701 no . 2_556
O3 H10 3.1281 no . 2_556
O3 H20 2.6484 no . 2_656
O3 H26 2.9101 no . 2_657
C1 H16 3.3625 no . 2_666
C2 H16 3.5095 no . 2_666
C2 H17 3.4670 no . 2_666
C3 H15 3.1677 no . 2_666
C3 H16 3.5553 no . 2_666
C3 H17 3.5849 no . 2_666
C4 H15 3.1602 no . 2_666
C4 H16 3.4583 no . 2_666
C5 H15 3.5667 no . 2_666
C5 H16 3.3171 no . 2_666
C7 H36 3.5258 no . 2_556
C8 H22 3.2915 no . 2_656
C8 H23 3.5190 no . 2_656
C8 H35 3.4156 no . 2_556
C8 H38 3.4047 no . 1_554
C9 H9 3.4069 no . 2_556
C11 H30 3.2170 no . 1_564
C12 H16 3.5623 no . 2_666
C13 H36 3.5501 no . 2_656
C14 H15 3.5452 no . 2_666
C14 H43 3.4856 no . .
C15 H29 3.3540 no . 2_657
C16 H10 3.3905 no . 2_556
C16 H21 3.5629 no . 2_656
C16 H29 3.3254 no . 2_657
C17 H20 3.2061 no . 2_656
C17 H26 3.2374 no . 2_657
C17 H29 3.2111 no . 2_657
C18 H29 3.1651 no . 2_657
C19 H29 3.2366 no . 2_657
C19 H43 3.1772 no . .
C20 H13 3.4548 no . 2_656
C20 H38 3.3487 no . 2_657
C21 H13 3.3334 no . 2_656
C22 H7 3.4696 no . 2_656
C22 H13 3.0733 no . 2_656
C22 H38 3.5145 no . 2_657
C23 H13 2.7926 no . 2_656
C24 H13 2.7953 no . 2_656
C24 H26 3.4099 no . 2_657
C25 H13 3.0719 no . 2_656
C27 H6 3.4379 no . 1_656
C27 H35 3.3859 no . 2_657
C27 H39 3.2739 no . 1_655
C28 H12 3.2725 no . 1_546
C28 H14 3.5656 no . 1_546
C29 H34 3.5852 no . 1_655
C29 H42 3.3859 no . 2_647
C31 H5 3.5841 no . 2_556
C31 H6 3.1051 no . 2_556
C32 H8 3.3024 no . 1_556
C32 H22 3.1595 no . 2_657
C32 H27 3.5299 no . 1_455
C33 H32 3.2416 no . 2_647
C33 H40 3.0575 no . 2_547
C34 H21 3.1731 no . .
C34 H37 3.5158 no . 2_657
H1 O1 3.3801 no . 2_656
H2 Cl1 3.0427 no . .
H2 H15 3.4018 no . 2_666
H3 Cl1 3.4990 no . 1_455
H3 O3 2.7153 no . 2_556
H3 H20 3.1722 no . 1_455
H3 H36 2.9910 no . 2_556
H4 Cl1 3.2379 no . 1_455
H4 H16 3.0979 no . 2_666
H4 H17 3.3531 no . 2_666
H4 H19 3.4158 no . 2_666
H5 Cl2 3.1700 no . 2_666
H5 C31 3.5841 no . 2_556
H5 H34 3.2499 no . 2_556
H5 H36 3.1824 no . 2_556
H6 O3 3.2701 no . 2_556
H6 C27 3.4379 no . 1_454
H6 C31 3.1051 no . 2_556
H6 H25 3.5447 no . 1_454
H6 H26 3.1015 no . 1_454
H6 H27 3.1227 no . 1_454
H6 H34 3.0844 no . 2_556
H6 H35 2.5804 no . 2_556
H6 H36 3.1573 no . 2_556
H7 C22 3.4696 no . 2_656
H7 H22 2.9301 no . 2_656
H7 H23 2.7519 no . 2_656
H7 H25 3.3891 no . 2_656
H7 H31 3.2083 no . 2_656
H7 H34 3.3016 no . 2_556
H7 H35 3.4531 no . 2_556
H7 H38 3.3593 no . 1_554
H8 O1 3.0723 no . 2_656
H8 C32 3.3024 no . 1_554
H8 H22 2.8016 no . 2_656
H8 H23 3.4740 no . 2_656
H8 H27 3.3480 no . 1_454
H8 H37 3.3430 no . 1_554
H8 H38 2.7506 no . 1_554
H8 H39 3.2995 no . 1_554
H9 O2 3.4262 no . 2_556
H9 C9 3.4069 no . 2_556
H9 H9 3.0958 no . 2_556
H9 H10 3.2293 no . 2_556
H9 H11 3.3300 no . 2_556
H10 O2 2.5381 no . 2_556
H10 O3 3.1281 no . 2_556
H10 C16 3.3905 no . 2_556
H10 H9 3.2293 no . 2_556
H11 O1 3.2927 no . 2_656
H11 H9 3.3300 no . 2_556
H11 H43 3.1332 no . 2_656
H12 Cl3 3.5835 no . 2_766
H12 C28 3.2725 no . 1_564
H12 H28 2.9182 no . 1_564
H12 H30 2.7446 no . 1_564
H12 H41 2.9206 no . 2_656
H13 S2 3.4641 no . 2_656
H13 C20 3.4548 no . 2_656
H13 C21 3.3334 no . 2_656
H13 C22 3.0733 no . 2_656
H13 C23 2.7926 no . 2_656
H13 C24 2.7953 no . 2_656
H13 C25 3.0719 no . 2_656
H13 H24 3.2120 no . 2_656
H13 H41 3.4924 no . 2_656
H14 C28 3.5656 no . 1_564
H14 H28 3.5626 no . 1_564
H14 H30 2.8112 no . 1_564
H14 H31 3.3895 no . 2_656
H14 H33 3.1420 no . 2_656
H15 C3 3.1677 no . 2_666
H15 C4 3.1602 no . 2_666
H15 C5 3.5667 no . 2_666
H15 C14 3.5452 no . 2_666
H15 H2 3.4018 no . 2_666
H15 H16 3.1410 no . 2_666
H16 S1 3.2693 no . 2_666
H16 C1 3.3625 no . 2_666
H16 C2 3.5095 no . 2_666
H16 C3 3.5553 no . 2_666
H16 C4 3.4583 no . 2_666
H16 C5 3.3171 no . 2_666
H16 C12 3.5623 no . 2_666
H16 H4 3.0979 no . 2_666
H16 H15 3.1410 no . 2_666
H16 H16 3.1956 no . 2_666
H17 C2 3.4670 no . 2_666
H17 C3 3.5849 no . 2_666
H17 H4 3.3531 no . 2_666
H17 H28 3.4128 no . 1_564
H18 Cl3 3.1938 no . 2_766
H18 H36 3.1382 no . 2_656
H18 H41 3.2740 no . 2_656
H19 Cl1 3.2260 no . .
H19 H4 3.4158 no . 2_666
H20 O3 2.6484 no . 2_656
H20 C17 3.2061 no . 2_656
H20 H3 3.1722 no . 1_655
H20 H24 3.3007 no . 2_656
H20 H36 3.0561 no . 2_656
H21 Cl1 3.1286 no . .
H21 Cl2 3.5816 no . .
H21 O2 3.5839 no . 2_656
H21 C16 3.5629 no . 2_656
H21 C34 3.1731 no . .
H21 H43 2.6419 no . .
H22 C8 3.2915 no . 2_656
H22 C32 3.1595 no . 2_657
H22 H7 2.9301 no . 2_656
H22 H8 2.8016 no . 2_656
H22 H37 2.9188 no . 2_657
H22 H38 2.5505 no . 2_657
H23 C8 3.5190 no . 2_656
H23 H7 2.7519 no . 2_656
H23 H8 3.4740 no . 2_656
H23 H24 3.5748 no . 2_657
H23 H38 2.7887 no . 2_657
H24 H13 3.2120 no . 2_656
H24 H20 3.3007 no . 2_656
H24 H23 3.5748 no . 2_657
H24 H26 2.7137 no . 2_657
H25 H6 3.5447 no . 1_656
H25 H7 3.3891 no . 2_656
H25 H34 3.2362 no . 1_655
H25 H35 3.5682 no . 1_655
H25 H35 3.2134 no . 2_657
H25 H38 3.5305 no . 2_657
H25 H39 3.0040 no . 1_655
H26 O3 2.9101 no . 2_657
H26 C17 3.2374 no . 2_657
H26 C24 3.4099 no . 2_657
H26 H6 3.1015 no . 1_656
H26 H24 2.7137 no . 2_657
H26 H35 2.7427 no . 2_657
H27 Cl3 3.2810 no . 2_757
H27 C32 3.5299 no . 1_655
H27 H6 3.1227 no . 1_656
H27 H8 3.3480 no . 1_656
H27 H38 3.5797 no . 1_655
H27 H39 2.6922 no . 1_655
H28 Cl3 3.0515 no . 2_757
H28 H12 2.9182 no . 1_546
H28 H14 3.5626 no . 1_546
H28 H17 3.4128 no . 1_546
H29 C15 3.3540 no . 2_657
H29 C16 3.3254 no . 2_657
H29 C17 3.2111 no . 2_657
H29 C18 3.1651 no . 2_657
H29 C19 3.2366 no . 2_657
H30 C11 3.2170 no . 1_546
H30 H12 2.7446 no . 1_546
H30 H14 2.8112 no . 1_546
H30 H33 3.1562 no . 2_647
H31 H7 3.2083 no . 2_656
H31 H14 3.3895 no . 2_656
H31 H34 2.9999 no . 1_655
H32 C33 3.2416 no . 2_647
H32 H34 3.2822 no . 1_655
H32 H39 3.1711 no . 1_655
H32 H40 3.2376 no . 1_655
H32 H40 3.5557 no . 2_647
H32 H41 2.9891 no . 2_647
H32 H42 2.7241 no . 2_647
H33 H14 3.1420 no . 2_656
H33 H30 3.1562 no . 2_647
H33 H33 3.4092 no . 2_647
H33 H42 3.2442 no . 2_647
H34 C29 3.5852 no . 1_455
H34 H5 3.2499 no . 2_556
H34 H6 3.0844 no . 2_556
H34 H7 3.3016 no . 2_556
H34 H25 3.2362 no . 1_455
H34 H31 2.9999 no . 1_455
H34 H32 3.2822 no . 1_455
H35 C8 3.4156 no . 2_556
H35 C27 3.3859 no . 2_657
H35 H6 2.5804 no . 2_556
H35 H7 3.4531 no . 2_556
H35 H25 3.5682 no . 1_455
H35 H25 3.2134 no . 2_657
H35 H26 2.7427 no . 2_657
H36 C7 3.5258 no . 2_556
H36 C13 3.5501 no . 2_656
H36 H3 2.9910 no . 2_556
H36 H5 3.1824 no . 2_556
H36 H6 3.1573 no . 2_556
H36 H18 3.1382 no . 2_656
H36 H20 3.0561 no . 2_656
H37 Cl3 3.5395 no . 2_657
H37 O1 2.8201 no . 2_657
H37 C34 3.5158 no . 2_657
H37 H8 3.3430 no . 1_556
H37 H22 2.9188 no . 2_657
H37 H43 3.0029 no . 2_657
H38 O1 3.5317 no . 2_657
H38 C8 3.4047 no . 1_556
H38 C20 3.3487 no . 2_657
H38 C22 3.5145 no . 2_657
H38 H7 3.3593 no . 1_556
H38 H8 2.7506 no . 1_556
H38 H22 2.5505 no . 2_657
H38 H23 2.7887 no . 2_657
H38 H25 3.5305 no . 2_657
H38 H27 3.5797 no . 1_455
H39 Cl3 3.2760 no . 2_657
H39 C27 3.2739 no . 1_455
H39 H8 3.2995 no . 1_556
H39 H25 3.0040 no . 1_455
H39 H27 2.6922 no . 1_455
H39 H32 3.1711 no . 1_455
H40 C33 3.0575 no . 2_547
H40 H32 3.2376 no . 1_455
H40 H32 3.5557 no . 2_647
H40 H40 2.4040 no . 2_547
H40 H41 3.3266 no . 2_547
H40 H42 3.0140 no . 2_547
H41 Cl3 3.3922 no . 1_445
H41 H12 2.9206 no . 2_656
H41 H13 3.4924 no . 2_656
H41 H18 3.2740 no . 2_656
H41 H32 2.9891 no . 2_647
H41 H40 3.3266 no . 2_547
H42 C29 3.3859 no . 2_647
H42 H32 2.7241 no . 2_647
H42 H33 3.2442 no . 2_647
H42 H40 3.0140 no . 2_547
H43 O1 2.0870 no . .
H43 C14 3.4856 no . .
H43 C19 3.1772 no . .
H43 H11 3.1332 no . 2_656
H43 H21 2.6419 no . .
H43 H37 3.0029 no . 2_657
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C5 C4 -0.8(4) no . . . .
C1 S1 C5 C10 -176.1(3) no . . . .
C5 S1 C1 C2 0.8(5) no . . . .
C5 S1 C1 C6 179.5(3) no . . . .
C21 S2 C25 C24 0.9(4) no . . . .
C21 S2 C25 C30 179.8(3) no . . . .
C25 S2 C21 C22 1.4(4) no . . . .
C25 S2 C21 C26 -177.2(3) no . . . .
S1 C1 C2 C3 0.9(7) no . . . .
S1 C1 C6 C7 -56.7(5) no . . . .
S1 C1 C6 C8 61.6(5) no . . . .
S1 C1 C6 C9 -178.9(3) no . . . .
C2 C1 C6 C7 121.9(5) no . . . .
C2 C1 C6 C8 -119.7(5) no . . . .
C2 C1 C6 C9 -0.2(7) no . . . .
C6 C1 C2 C3 -177.7(4) no . . . .
C1 C2 C3 C4 -2.7(7) no . . . .
C1 C2 C3 C14 175.4(4) no . . . .
C2 C3 C4 C5 2.7(7) no . . . .
C2 C3 C14 C15 -3.5(8) no . . . .
C4 C3 C14 C15 174.6(5) no . . . .
C14 C3 C4 C5 -175.5(4) no . . . .
C3 C4 C5 S1 -0.9(8) no . . . .
C3 C4 C5 C10 174.0(4) no . . . .
S1 C5 C10 C11 -38.6(6) no . . . .
S1 C5 C10 C12 87.0(4) no . . . .
S1 C5 C10 C13 -151.3(3) no . . . .
C4 C5 C10 C11 146.1(5) no . . . .
C4 C5 C10 C12 -88.2(6) no . . . .
C4 C5 C10 C13 33.4(6) no . . . .
C3 C14 C15 C16 0.1(10) no . . . .
C3 C14 C15 C19 -177.5(5) no . . . .
C14 C15 C16 O2 4.9(11) no . . . .
C14 C15 C16 C17 -177.6(5) no . . . .
C14 C15 C19 O1 -2.7(7) no . . . .
C14 C15 C19 C18 178.2(4) no . . . .
C16 C15 C19 O1 179.1(5) no . . . .
C16 C15 C19 C18 0.0(5) no . . . .
C19 C15 C16 O2 -177.4(6) no . . . .
C19 C15 C16 C17 0.2(6) no . . . .
O2 C16 C17 O3 -1.2(10) no . . . .
O2 C16 C17 C18 177.5(6) no . . . .
C15 C16 C17 O3 -179.0(5) no . . . .
C15 C16 C17 C18 -0.3(6) no . . . .
O3 C17 C18 C19 178.8(6) no . . . .
O3 C17 C18 C20 2.3(11) no . . . .
C16 C17 C18 C19 0.3(6) no . . . .
C16 C17 C18 C20 -176.3(5) no . . . .
C17 C18 C19 O1 -179.2(4) no . . . .
C17 C18 C19 C15 -0.2(5) no . . . .
C17 C18 C20 C23 -6.4(10) no . . . .
C19 C18 C20 C23 177.3(4) no . . . .
C20 C18 C19 O1 -2.1(7) no . . . .
C20 C18 C19 C15 177.0(4) no . . . .
C18 C20 C23 C22 170.3(5) no . . . .
C18 C20 C23 C24 -8.6(8) no . . . .
S2 C21 C22 C23 -4.2(7) no . . . .
S2 C21 C26 C27 -142.9(3) no . . . .
S2 C21 C26 C28 -23.5(5) no . . . .
S2 C21 C26 C29 99.1(4) no . . . .
C22 C21 C26 C27 38.5(7) no . . . .
C22 C21 C26 C28 158.0(4) no . . . .
C22 C21 C26 C29 -79.5(5) no . . . .
C26 C21 C22 C23 174.3(4) no . . . .
C21 C22 C23 C20 -174.6(4) no . . . .
C21 C22 C23 C24 4.4(7) no . . . .
C20 C23 C24 C25 177.3(4) no . . . .
C22 C23 C24 C25 -1.6(7) no . . . .
C23 C24 C25 S2 -0.8(7) no . . . .
C23 C24 C25 C30 -179.6(4) no . . . .
S2 C25 C30 C31 -168.0(3) no . . . .
S2 C25 C30 C32 71.4(5) no . . . .
S2 C25 C30 C33 -50.2(4) no . . . .
C24 C25 C30 C31 10.9(6) no . . . .
C24 C25 C30 C32 -109.6(5) no . . . .
C24 C25 C30 C33 128.7(5) no . . . .
