#------------------------------------------------------------------------------
#$Date: 2021-06-10 04:27:37 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563270.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_1563270
loop_
_publ_author_name
'Wang, Cheng'
'Li, Rongjin'
'Dang, Yanfeng'
'Wei, Haipeng'
'Jiang, Yu'
'Zhao, Xuxia'
'Geng, Yanhou'
'Yao, Jiarong'
'Deng, Yunfeng'
'Du, Tian'
'Li, Riqing'
_publ_section_title
;
 High-Yield and Sustainable Synthesis of Quinoidal Compounds Assisted by
 Keto-Enol Tautomerism
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01685G
_journal_year                    2021
_chemical_formula_moiety         'C64 H78 N2 O6 S2'
_chemical_formula_sum            'C64 H78 N2 O6 S2'
_chemical_formula_weight         1035.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-12 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.923(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8786(11)
_cell_length_b                   5.1836(3)
_cell_length_c                   27.5685(17)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.58
_cell_measurement_theta_min      2.79
_cell_volume                     2840.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.01
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19822
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.037
_diffrn_reflns_theta_min         2.789
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1684 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.7810. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0946
_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)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3144
_reflns_number_total             5234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01685g2.cif
_cod_data_source_block           190708dyf_2_0m
_cod_database_code               1563270
_shelx_shelxl_version_number     2016/6
_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   0.923
_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. Restrained distances
 C28-C27 = C29-C28 = C29-C30 = C31-C30 = C32-C31 = C20-C19 = C21-C20 = C21-C22
 = C23-C22 = C24-C23
 1.53 with sigma of 0.02
 C29-C28
 1.53 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47531(5) 0.5337(2) 0.64032(5) 0.0570(4) Uani 1 1 d . . . . .
O1 O 0.60391(15) 1.3326(7) 0.54423(12) 0.0630(9) Uani 1 1 d . . . . .
O2 O 0.48011(17) 0.2864(8) 0.73392(14) 0.0774(11) Uani 1 1 d . . . . .
O3 O 0.31056(16) -0.1427(8) 0.64308(14) 0.0724(10) Uani 1 1 d . . . . .
N1 N 0.54349(16) 0.9840(7) 0.57234(14) 0.0524(9) Uani 1 1 d . . . . .
C1 C 0.5616(2) 1.1633(9) 0.53717(18) 0.0558(11) Uani 1 1 d . . . . .
C2 C 0.48004(19) 0.8998(9) 0.50559(17) 0.0519(11) Uani 1 1 d . . . . .
C3 C 0.4923(2) 0.8193(9) 0.55529(17) 0.0523(11) Uani 1 1 d . . . . .
C4 C 0.4599(2) 0.6275(9) 0.58018(17) 0.0539(11) Uani 1 1 d . . . . .
C5 C 0.4074(2) 0.4722(9) 0.55892(18) 0.0572(12) Uani 1 1 d . . . . .
H5 H 0.391609 0.493546 0.526464 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3824(2) 0.2920(10) 0.58948(18) 0.0602(12) Uani 1 1 d . . . . .
H6 H 0.347318 0.176069 0.580468 0.072 Uiso 1 1 calc R . . . .
C7 C 0.4138(2) 0.2932(9) 0.63650(18) 0.0563(12) Uani 1 1 d . . . . .
C8 C 0.4001(2) 0.1357(10) 0.67512(19) 0.0596(12) Uani 1 1 d . . . . .
C9 C 0.4339(2) 0.1438(11) 0.72206(19) 0.0643(13) Uani 1 1 d . . . . .
C10 C 0.4021(2) -0.0578(11) 0.7526(2) 0.0667(13) Uani 1 1 d . . . . .
C11 C 0.4147(3) -0.1254(14) 0.8005(2) 0.0846(17) Uani 1 1 d . . . . .
H11 H 0.447874 -0.037759 0.819437 0.102 Uiso 1 1 calc R . . . .
C12 C 0.3774(3) -0.3250(14) 0.8198(2) 0.0883(18) Uani 1 1 d . . . . .
H12 H 0.385329 -0.375266 0.852517 0.106 Uiso 1 1 calc R . . . .
C13 C 0.3287(3) -0.4532(13) 0.7925(2) 0.0827(18) Uani 1 1 d . . . . .
H13 H 0.303911 -0.589355 0.806821 0.099 Uiso 1 1 calc R . . . .
C14 C 0.3158(2) -0.3862(11) 0.7452(2) 0.0727(15) Uani 1 1 d . . . . .
H14 H 0.282173 -0.473535 0.726663 0.087 Uiso 1 1 calc R . . . .
C15 C 0.3532(2) -0.1873(10) 0.7247(2) 0.0635(13) Uani 1 1 d . . . . .
C16 C 0.3487(2) -0.0741(10) 0.6756(2) 0.0607(12) Uani 1 1 d . . . . .
C17 C 0.5772(2) 0.9885(9) 0.61984(17) 0.0566(11) Uani 1 1 d . . . . .
H17A H 0.543621 0.949867 0.644935 0.068 Uiso 1 1 calc R . . . .
H17B H 0.594247 1.165270 0.625948 0.068 Uiso 1 1 calc R . . . .
C18 C 0.6363(2) 0.7979(10) 0.62575(19) 0.0652(13) Uani 1 1 d . . . . .
H18 H 0.618045 0.618356 0.623890 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6876(2) 0.8317(11) 0.5859(3) 0.0863(18) Uani 1 1 d D U . . .
H19A H 0.663713 0.823919 0.554162 0.104 Uiso 1 1 calc R . . . .
H19B H 0.707697 1.005674 0.589046 0.104 Uiso 1 1 calc R . . . .
C20 C 0.7432(3) 0.6366(15) 0.5860(3) 0.113(2) Uani 1 1 d D U . . .
H20A H 0.766120 0.641986 0.618175 0.136 Uiso 1 1 calc R . . . .
H20B H 0.722832 0.463221 0.582400 0.136 Uiso 1 1 calc R . . . .
C21 C 0.7942(5) 0.667(3) 0.5487(4) 0.176(3) Uani 1 1 d D U . . .
H21A H 0.807223 0.850828 0.546535 0.211 Uiso 1 1 calc R . . . .
H21B H 0.834731 0.566631 0.558035 0.211 Uiso 1 1 calc R . . . .
C22 C 0.7707(6) 0.583(3) 0.5035(5) 0.208(4) Uani 1 1 d D U . . .
H22A H 0.743950 0.721436 0.487498 0.250 Uiso 1 1 calc R . . . .
H22B H 0.741514 0.430142 0.507264 0.250 Uiso 1 1 calc R . . . .
C23 C 0.8363(7) 0.511(4) 0.4705(6) 0.249(5) Uani 1 1 d D U . . .
H23A H 0.861407 0.669290 0.462427 0.298 Uiso 1 1 calc R . . . .
H23B H 0.866788 0.394241 0.488940 0.298 Uiso 1 1 calc R . . . .
C24 C 0.8132(9) 0.385(4) 0.4264(6) 0.292(7) Uani 1 1 d D U . . .
H24A H 0.785836 0.505305 0.407089 0.439 Uiso 1 1 calc GR . . . .
H24B H 0.786033 0.233523 0.434628 0.439 Uiso 1 1 calc GR . . . .
H24C H 0.852072 0.329785 0.407552 0.439 Uiso 1 1 calc GR . . . .
C25 C 0.6688(3) 0.8368(16) 0.6758(3) 0.103(2) Uani 1 1 d . U . . .
H25A H 0.709267 0.725859 0.677974 0.124 Uiso 1 1 calc R . . . .
H25B H 0.684166 1.018030 0.678153 0.124 Uiso 1 1 calc R . . . .
C26 C 0.6274(4) 0.783(2) 0.7174(3) 0.131(3) Uani 1 1 d . U . . .
H26A H 0.609664 0.604688 0.714481 0.157 Uiso 1 1 calc R . . . .
H26B H 0.588534 0.901963 0.716969 0.157 Uiso 1 1 calc R . . . .
C27 C 0.6643(5) 0.809(3) 0.7650(3) 0.172(3) Uani 1 1 d D U . . .
H27A H 0.688728 0.975396 0.765965 0.207 Uiso 1 1 calc R . . . .
H27B H 0.697790 0.668307 0.768439 0.207 Uiso 1 1 calc R . . . .
C28 C 0.6152(7) 0.797(3) 0.8065(5) 0.230(4) Uani 1 1 d D U . . .
H28A H 0.633375 0.895876 0.834501 0.277 Uiso 1 1 calc R . . . .
H28B H 0.571911 0.875696 0.796320 0.277 Uiso 1 1 calc R . . . .
C29 C 0.6037(9) 0.519(3) 0.8215(6) 0.268(5) Uani 1 1 d D U . . .
H29A H 0.645322 0.413586 0.821711 0.322 Uiso 1 1 calc R . . . .
H29B H 0.567715 0.432347 0.802300 0.322 Uiso 1 1 calc R . . . .
C30 C 0.5808(10) 0.601(4) 0.8740(6) 0.287(6) Uani 1 1 d D U . . .
H30A H 0.619922 0.624869 0.896275 0.345 Uiso 1 1 calc R . . . .
H30B H 0.553696 0.760746 0.873124 0.345 Uiso 1 1 calc R . . . .
C31 C 0.5399(10) 0.375(4) 0.8881(7) 0.307(7) Uani 1 1 d D U . . .
H31A H 0.569412 0.223030 0.883890 0.369 Uiso 1 1 calc R . . . .
H31B H 0.504119 0.360233 0.862842 0.369 Uiso 1 1 calc R . . . .
C32 C 0.5017(11) 0.328(5) 0.9405(6) 0.357(9) Uani 1 1 d D U . . .
H32A H 0.453304 0.305925 0.934508 0.535 Uiso 1 1 calc GR . . . .
H32B H 0.509183 0.478382 0.961523 0.535 Uiso 1 1 calc GR . . . .
H32C H 0.520004 0.173799 0.956259 0.535 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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
C7 S1 C4 91.7(2) . . ?
C1 N1 C3 111.5(4) . . ?
C1 N1 C17 119.5(4) . . ?
C3 N1 C17 129.0(4) . . ?
O1 C1 N1 123.3(4) . . ?
O1 C1 C2 131.5(5) . 3_676 ?
N1 C1 C2 105.2(4) . 3_676 ?
C2 C2 C1 108.4(5) 3_676 3_676 ?
C2 C2 C3 110.4(5) 3_676 . ?
C3 C2 C1 141.3(4) . 3_676 ?
N1 C3 C2 104.6(4) . . ?
C4 C3 N1 128.0(4) . . ?
C4 C3 C2 127.4(4) . . ?
C3 C4 S1 126.7(4) . . ?
C3 C4 C5 123.1(4) . . ?
C5 C4 S1 110.2(4) . . ?
C4 C5 H5 123.1 . . ?
C6 C5 C4 113.8(5) . . ?
C6 C5 H5 123.1 . . ?
C5 C6 H6 123.2 . . ?
C5 C6 C7 113.6(4) . . ?
C7 C6 H6 123.2 . . ?
C6 C7 S1 110.6(4) . . ?
C8 C7 S1 121.7(4) . . ?
C8 C7 C6 127.7(4) . . ?
C7 C8 C9 125.5(4) . . ?
C7 C8 C16 125.9(5) . . ?
C9 C8 C16 108.7(4) . . ?
O2 C9 C8 126.4(5) . . ?
O2 C9 C10 126.8(5) . . ?
C8 C9 C10 106.8(4) . . ?
C11 C10 C9 130.1(5) . . ?
C11 C10 C15 121.0(5) . . ?
C15 C10 C9 108.9(5) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.7(6) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C16 110.1(5) . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 C16 129.8(5) . . ?
O3 C16 C8 128.6(5) . . ?
O3 C16 C15 125.9(5) . . ?
C15 C16 C8 105.5(4) . . ?
N1 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
N1 C17 C18 115.0(4) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 C17 111.6(4) . . ?
C19 C18 H18 108.5 . . ?
C19 C18 C25 111.0(5) . . ?
C25 C18 C17 108.8(5) . . ?
C25 C18 H18 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.1(6) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C19 116.4(8) . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.7(9) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C21 C22 C23 108.0(10) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 C22 108.9(13) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 108.1 . . ?
C18 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 C18 116.8(6) . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.5(8) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.2(10) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.2(14) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 113.2 . . ?
C28 C29 H29B 113.2 . . ?
C28 C29 C30 92.3(13) . . ?
H29A C29 H29B 110.6 . . ?
C30 C29 H29A 113.2 . . ?
C30 C29 H29B 113.2 . . ?
C29 C30 H30A 111.5 . . ?
C29 C30 H30B 111.5 . . ?
H30A C30 H30B 109.3 . . ?
C31 C30 C29 101.2(16) . . ?
C31 C30 H30A 111.5 . . ?
C31 C30 H30B 111.5 . . ?
C30 C31 H31A 105.5 . . ?
C30 C31 H31B 105.5 . . ?
C30 C31 C32 127(2) . . ?
H31A C31 H31B 106.1 . . ?
C32 C31 H31A 105.5 . . ?
C32 C31 H31B 105.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
S1 C4 1.750(5) . ?
S1 C7 1.749(5) . ?
O1 C1 1.229(5) . ?
O2 C9 1.220(6) . ?
O3 C16 1.219(6) . ?
N1 C1 1.394(6) . ?
N1 C3 1.404(5) . ?
N1 C17 1.462(6) . ?
C1 C2 1.466(6) 3_676 ?
C2 C2 1.346(9) 3_676 ?
C2 C3 1.449(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.436(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.430(7) . ?
C7 C8 1.373(7) . ?
C8 C9 1.449(7) . ?
C8 C16 1.491(7) . ?
C9 C10 1.489(7) . ?
C10 C11 1.385(8) . ?
C10 C15 1.401(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(7) . ?
C15 C16 1.476(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.520(8) . ?
C18 C25 1.527(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.498(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.465(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.393(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.646(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.448(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.449(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.500(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.583(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.481(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.659(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
