#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:14:21 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130907.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_7130907
loop_
_publ_author_name
'Hsieh, Chang-Chih'
'Li, Cheng-Yao'
'Chiang, Ming-Hsi'
'Horng, Yih-Chern'
_publ_section_title
;
 Catalytic O2 Activation toward Oxidative N-S Bond Formation by a Thiolato
 Fe(III) Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05375F
_journal_year                    2022
_chemical_formula_sum            'C22 H28 N2 O2 S2'
_chemical_formula_weight         416.58
_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_method           SHELXL-2014/7
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.646(6)
_cell_angle_beta                 92.993(6)
_cell_angle_gamma                100.554(6)
_cell_formula_units_Z            4
_cell_length_a                   11.2697(11)
_cell_length_b                   13.9696(13)
_cell_length_c                   15.8362(14)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.17
_cell_volume                     2223.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25532
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.418
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0778P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6769
_reflns_number_total             10716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05375f2.cif
_cod_data_source_block           compound2c
_cod_original_formula_sum        C22H28N2O2S2
_cod_database_code               7130907
_shelx_shelxl_version_number     2014/7
_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.
;
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
S1 S 0.13331(5) 0.57931(4) 0.90479(4) 0.03145(15) Uani 1 1 d . . . . .
S2 S 0.07208(6) 0.41889(4) 0.82639(4) 0.03014(15) Uani 1 1 d . . . . .
S3 S 0.31909(5) 0.42499(4) 0.56491(4) 0.03013(15) Uani 1 1 d . . . . .
S4 S 0.39332(6) 0.57973(4) 0.65494(4) 0.03350(16) Uani 1 1 d . . . . .
O2 O 0.04306(14) 0.19500(12) 0.71510(11) 0.0298(4) Uani 1 1 d . . . . .
O1 O 0.23754(14) 0.78169(12) 1.04155(11) 0.0322(4) Uani 1 1 d . . . . .
O3 O 0.21486(14) 0.21153(13) 0.43029(10) 0.0333(4) Uani 1 1 d . . . . .
O4 O 0.46723(14) 0.80158(12) 0.78177(11) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.16535(16) 0.79436(14) 1.17580(12) 0.0272(4) Uani 1 1 d . . . . .
H1 H 0.1004 0.7940 1.2020 0.033 Uiso 1 1 calc R U . . .
N2 N 0.17347(17) 0.18394(14) 0.60826(13) 0.0268(4) Uani 1 1 d . . . . .
H2 H 0.1970 0.2075 0.5680 0.032 Uiso 1 1 calc R U . . .
N3 N 0.30728(16) 0.21046(13) 0.30539(12) 0.0244(4) Uani 1 1 d . . . . .
H3 H 0.3766 0.2153 0.2853 0.029 Uiso 1 1 calc R U . . .
N4 N 0.32734(16) 0.82156(13) 0.88302(12) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.2976 0.7994 0.9226 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2531(3) 0.8360(3) 1.33131(18) 0.0698(11) Uani 1 1 d . . . . .
H5 H 0.2043 0.7701 1.3277 0.105 Uiso 1 1 calc R U . . .
H6 H 0.2087 0.8917 1.3541 0.105 Uiso 1 1 calc R U . . .
H7 H 0.3272 0.8554 1.3729 0.105 Uiso 1 1 calc R U . . .
C8 C 0.2831(2) 0.82166(17) 1.23532(15) 0.0286(5) Uani 1 1 d . . . . .
C7 C 0.1515(2) 0.77032(16) 1.08487(15) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.02406(19) 0.72112(16) 1.03439(14) 0.0240(5) Uani 1 1 d . . . . .
C1 C 0.0040(2) 0.62735(17) 0.95102(15) 0.0262(5) Uani 1 1 d . . . . .
C12 C 0.0354(2) 0.40503(17) 0.71045(15) 0.0265(5) Uani 1 1 d . . . . .
C13 C 0.04230(19) 0.30844(16) 0.63608(15) 0.0254(5) Uani 1 1 d . . . . .
C18 C 0.0856(2) 0.22312(16) 0.65606(15) 0.0250(5) Uani 1 1 d . . . . .
C19 C 0.2328(2) 0.10298(17) 0.61987(16) 0.0283(5) Uani 1 1 d . . . . .
C20 C 0.1416(2) -0.00406(18) 0.58572(18) 0.0388(6) Uani 1 1 d . . . . .
H8 H 0.1113 -0.0273 0.5212 0.058 Uiso 1 1 calc R U . . .
H9 H 0.0750 0.0039 0.6215 0.058 Uiso 1 1 calc R U . . .
H10 H 0.1809 -0.0563 0.5929 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2858(2) 0.1410(2) 0.72145(17) 0.0382(6) Uani 1 1 d . . . . .
H11 H 0.2208 0.1449 0.7587 0.057 Uiso 1 1 calc R U . . .
H12 H 0.3389 0.2106 0.7426 0.057 Uiso 1 1 calc R U . . .
H13 H 0.3310 0.0914 0.7270 0.057 Uiso 1 1 calc R U . . .
C2 C -0.1150(2) 0.57594(19) 0.90886(16) 0.0335(5) Uani 1 1 d . . . . .
H14 H -0.1295 0.5126 0.8549 0.040 Uiso 1 1 calc R U . . .
C3 C -0.2120(2) 0.6177(2) 0.94610(17) 0.0367(6) Uani 1 1 d . . . . .
H15 H -0.2912 0.5824 0.9171 0.044 Uiso 1 1 calc R U . . .
C4 C -0.1919(2) 0.7116(2) 1.02618(17) 0.0358(6) Uani 1 1 d . . . . .
H16 H -0.2574 0.7403 1.0502 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0747(2) 0.76289(18) 1.07061(15) 0.0294(5) Uani 1 1 d . . . . .
H17 H -0.0615 0.8256 1.1250 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3474(3) 0.7298(2) 1.19748(19) 0.0478(7) Uani 1 1 d . . . . .
H18 H 0.3687 0.7218 1.1375 0.072 Uiso 1 1 calc R U . . .
H19 H 0.2942 0.6647 1.1917 0.072 Uiso 1 1 calc R U . . .
H20 H 0.4200 0.7447 1.2393 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3628(2) 0.9245(2) 1.2406(2) 0.0538(8) Uani 1 1 d . . . . .
H21 H 0.3239 0.9829 1.2698 0.081 Uiso 1 1 calc R U . . .
H22 H 0.3747 0.9172 1.1790 0.081 Uiso 1 1 calc R U . . .
H23 H 0.4403 0.9384 1.2766 0.081 Uiso 1 1 calc R U . . .
C14 C -0.0015(2) 0.48439(18) 0.69046(17) 0.0333(5) Uani 1 1 d . . . . .
H24 H -0.0027 0.5498 0.7387 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0364(2) 0.46668(19) 0.59922(17) 0.0360(6) Uani 1 1 d . . . . .
H25 H -0.0616 0.5201 0.5868 0.043 Uiso 1 1 calc R U . . .
C16 C -0.0341(2) 0.37031(19) 0.52654(17) 0.0326(5) Uani 1 1 d . . . . .
H26 H -0.0602 0.3579 0.4656 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0072(2) 0.29237(18) 0.54501(16) 0.0282(5) Uani 1 1 d . . . . .
H27 H 0.0115 0.2285 0.4960 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3371(2) 0.0933(2) 0.56108(19) 0.0422(6) Uani 1 1 d . . . . .
H28 H 0.3941 0.1613 0.5836 0.063 Uiso 1 1 calc R U . . .
H29 H 0.3050 0.0723 0.4973 0.063 Uiso 1 1 calc R U . . .
H30 H 0.3777 0.0404 0.5654 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1180(2) 0.07643(19) 0.22032(19) 0.0422(6) Uani 1 1 d . . . . .
H31 H 0.0938 0.0768 0.2777 0.063 Uiso 1 1 calc R U . . .
H32 H 0.1633 0.0220 0.1944 0.063 Uiso 1 1 calc R U . . .
H33 H 0.0469 0.0618 0.1772 0.063 Uiso 1 1 calc R U . . .
C31 C 0.1972(2) 0.18503(17) 0.23883(15) 0.0280(5) Uani 1 1 d . . . . .
C29 C 0.3074(2) 0.22655(16) 0.39430(14) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.4297(2) 0.26974(17) 0.45343(14) 0.0246(5) Uani 1 1 d . . . . .
C24 C 0.4461(2) 0.36412(17) 0.53555(15) 0.0274(5) Uani 1 1 d . . . . .
C34 C 0.4085(2) 0.57596(17) 0.76689(15) 0.0267(5) Uani 1 1 d . . . . .
C35 C 0.42275(19) 0.67312(16) 0.84651(15) 0.0239(5) Uani 1 1 d . . . . .
C40 C 0.40926(19) 0.77229(16) 0.83473(14) 0.0244(5) Uani 1 1 d . . . . .
C41 C 0.2839(2) 0.91115(18) 0.87372(15) 0.0278(5) Uani 1 1 d . . . . .
C42 C 0.2349(3) 0.8788(2) 0.77195(17) 0.0436(6) Uani 1 1 d . . . . .
H34 H 0.1748 0.8126 0.7493 0.065 Uiso 1 1 calc R U . . .
H35 H 0.3006 0.8698 0.7353 0.065 Uiso 1 1 calc R U . . .
H36 H 0.1984 0.9338 0.7673 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2430(3) 0.1839(2) 0.14909(17) 0.0501(7) Uani 1 1 d . . . . .
H37 H 0.2889 0.1294 0.1257 0.075 Uiso 1 1 calc R U . . .
H38 H 0.2941 0.2525 0.1619 0.075 Uiso 1 1 calc R U . . .
H39 H 0.1746 0.1690 0.1034 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4407(2) 0.67371(17) 0.93411(15) 0.0274(5) Uani 1 1 d . . . . .
H40 H 0.4528 0.7381 0.9868 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4409(2) 0.57942(19) 0.94394(16) 0.0332(5) Uani 1 1 d . . . . .
H41 H 0.4540 0.5806 1.0029 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4217(2) 0.48411(19) 0.86585(17) 0.0350(6) Uani 1 1 d . . . . .
H42 H 0.4187 0.4205 0.8724 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4067(2) 0.48167(18) 0.77789(16) 0.0324(5) Uani 1 1 d . . . . .
H43 H 0.3953 0.4168 0.7258 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3851(2) 1.01182(18) 0.91067(19) 0.0417(6) Uani 1 1 d . . . . .
H44 H 0.4527 0.9981 0.8765 0.063 Uiso 1 1 calc R U . . .
H45 H 0.4111 1.0323 0.9754 0.063 Uiso 1 1 calc R U . . .
H46 H 0.3556 1.0687 0.9034 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1800(2) 0.9294(2) 0.93257(17) 0.0378(6) Uani 1 1 d . . . . .
H47 H 0.2097 0.9456 0.9958 0.057 Uiso 1 1 calc R U . . .
H48 H 0.1159 0.8657 0.9084 0.057 Uiso 1 1 calc R U . . .
H49 H 0.1491 0.9881 0.9305 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5596(2) 0.4049(2) 0.59044(17) 0.0382(6) Uani 1 1 d . . . . .
H50 H 0.5730 0.4685 0.6440 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6523(2) 0.3512(2) 0.56555(18) 0.0440(7) Uani 1 1 d . . . . .
H51 H 0.7271 0.3782 0.6037 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6362(2) 0.2580(2) 0.48505(18) 0.0401(6) Uani 1 1 d . . . . .
H52 H 0.6995 0.2227 0.4690 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5251(2) 0.21797(18) 0.42879(16) 0.0304(5) Uani 1 1 d . . . . .
H53 H 0.5139 0.1560 0.3740 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1267(2) 0.2733(2) 0.27626(19) 0.0437(7) Uani 1 1 d . . . . .
H54 H 0.1797 0.3414 0.2900 0.066 Uiso 1 1 calc R U . . .
H55 H 0.0966 0.2737 0.3320 0.066 Uiso 1 1 calc R U . . .
H56 H 0.0595 0.2603 0.2304 0.066 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
C1 S1 S2 105.90(8) . . ?
C12 S2 S1 105.38(7) . . ?
C24 S3 S4 104.94(7) . . ?
C34 S4 S3 104.26(8) . . ?
C7 N1 C8 125.44(18) . . ?
C7 N1 H1 117.3 . . ?
C8 N1 H1 117.3 . . ?
C18 N2 C19 124.64(18) . . ?
C18 N2 H2 117.7 . . ?
C19 N2 H2 117.7 . . ?
C29 N3 C31 124.97(18) . . ?
C29 N3 H3 117.5 . . ?
C31 N3 H3 117.5 . . ?
C40 N4 C41 125.19(18) . . ?
C40 N4 H4 117.4 . . ?
C41 N4 H4 117.4 . . ?
C8 C11 H5 109.5 . . ?
C8 C11 H6 109.5 . . ?
H5 C11 H6 109.5 . . ?
C8 C11 H7 109.5 . . ?
H5 C11 H7 109.5 . . ?
H6 C11 H7 109.5 . . ?
N1 C8 C9 110.9(2) . . ?
N1 C8 C11 106.49(19) . . ?
C9 C8 C11 109.9(2) . . ?
N1 C8 C10 109.56(18) . . ?
C9 C8 C10 110.6(2) . . ?
C11 C8 C10 109.2(2) . . ?
O1 C7 N1 123.6(2) . . ?
O1 C7 C6 120.3(2) . . ?
N1 C7 C6 116.03(18) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 121.53(19) . . ?
C1 C6 C7 118.72(19) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 S1 122.92(17) . . ?
C6 C1 S1 118.23(17) . . ?
C14 C12 C13 118.8(2) . . ?
C14 C12 S2 122.97(17) . . ?
C13 C12 S2 118.21(17) . . ?
C17 C13 C12 119.7(2) . . ?
C17 C13 C18 120.66(19) . . ?
C12 C13 C18 119.6(2) . . ?
O2 C18 N2 123.9(2) . . ?
O2 C18 C13 120.44(19) . . ?
N2 C18 C13 115.62(19) . . ?
N2 C19 C20 109.95(19) . . ?
N2 C19 C21 110.28(18) . . ?
C20 C19 C21 111.0(2) . . ?
N2 C19 C22 106.32(18) . . ?
C20 C19 C22 110.40(19) . . ?
C21 C19 C22 108.8(2) . . ?
C19 C20 H8 109.5 . . ?
C19 C20 H9 109.5 . . ?
H8 C20 H9 109.5 . . ?
C19 C20 H10 109.5 . . ?
H8 C20 H10 109.5 . . ?
H9 C20 H10 109.5 . . ?
C19 C21 H11 109.5 . . ?
C19 C21 H12 109.5 . . ?
H11 C21 H12 109.5 . . ?
C19 C21 H13 109.5 . . ?
H11 C21 H13 109.5 . . ?
H12 C21 H13 109.5 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H14 119.6 . . ?
C1 C2 H14 119.6 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H15 119.9 . . ?
C2 C3 H15 119.9 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H16 120.0 . . ?
C3 C4 H16 120.0 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H17 119.8 . . ?
C6 C5 H17 119.8 . . ?
C8 C10 H18 109.5 . . ?
C8 C10 H19 109.5 . . ?
H18 C10 H19 109.5 . . ?
C8 C10 H20 109.5 . . ?
H18 C10 H20 109.5 . . ?
H19 C10 H20 109.5 . . ?
C8 C9 H21 109.5 . . ?
C8 C9 H22 109.5 . . ?
H21 C9 H22 109.5 . . ?
C8 C9 H23 109.5 . . ?
H21 C9 H23 109.5 . . ?
H22 C9 H23 109.5 . . ?
C15 C14 C12 120.5(2) . . ?
C15 C14 H24 119.7 . . ?
C12 C14 H24 119.7 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H25 119.7 . . ?
C14 C15 H25 119.7 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H26 120.2 . . ?
C17 C16 H26 120.2 . . ?
C16 C17 C13 120.7(2) . . ?
C16 C17 H27 119.6 . . ?
C13 C17 H27 119.6 . . ?
C19 C22 H28 109.5 . . ?
C19 C22 H29 109.5 . . ?
H28 C22 H29 109.5 . . ?
C19 C22 H30 109.5 . . ?
H28 C22 H30 109.5 . . ?
H29 C22 H30 109.5 . . ?
C31 C30 H31 109.5 . . ?
C31 C30 H32 109.5 . . ?
H31 C30 H32 109.5 . . ?
C31 C30 H33 109.5 . . ?
H31 C30 H33 109.5 . . ?
H32 C30 H33 109.5 . . ?
N3 C31 C30 110.96(19) . . ?
N3 C31 C33 109.52(18) . . ?
C30 C31 C33 111.1(2) . . ?
N3 C31 C32 105.95(19) . . ?
C30 C31 C32 110.2(2) . . ?
C33 C31 C32 109.0(2) . . ?
O3 C29 N3 124.7(2) . . ?
O3 C29 C23 119.37(19) . . ?
N3 C29 C23 115.91(18) . . ?
C28 C23 C24 120.2(2) . . ?
C28 C23 C29 121.35(19) . . ?
C24 C23 C29 118.45(19) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 S3 123.24(17) . . ?
C23 C24 S3 118.09(17) . . ?
C39 C34 C35 119.2(2) . . ?
C39 C34 S4 122.86(17) . . ?
C35 C34 S4 117.97(16) . . ?
C36 C35 C34 119.3(2) . . ?
C36 C35 C40 121.39(18) . . ?
C34 C35 C40 119.13(19) . . ?
O4 C40 N4 124.4(2) . . ?
O4 C40 C35 121.29(19) . . ?
N4 C40 C35 114.29(18) . . ?
N4 C41 C43 110.68(19) . . ?
N4 C41 C44 105.57(18) . . ?
C43 C41 C44 109.89(19) . . ?
N4 C41 C42 109.78(18) . . ?
C43 C41 C42 111.3(2) . . ?
C44 C41 C42 109.5(2) . . ?
C41 C42 H34 109.5 . . ?
C41 C42 H35 109.5 . . ?
H34 C42 H35 109.5 . . ?
C41 C42 H36 109.5 . . ?
H34 C42 H36 109.5 . . ?
H35 C42 H36 109.5 . . ?
C31 C32 H37 109.5 . . ?
C31 C32 H38 109.5 . . ?
H37 C32 H38 109.5 . . ?
C31 C32 H39 109.5 . . ?
H37 C32 H39 109.5 . . ?
H38 C32 H39 109.5 . . ?
C37 C36 C35 120.8(2) . . ?
C37 C36 H40 119.6 . . ?
C35 C36 H40 119.6 . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 H41 120.2 . . ?
C36 C37 H41 120.2 . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H42 119.6 . . ?
C39 C38 H42 119.6 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H43 119.9 . . ?
C34 C39 H43 119.9 . . ?
C41 C43 H44 109.5 . . ?
C41 C43 H45 109.5 . . ?
H44 C43 H45 109.5 . . ?
C41 C43 H46 109.5 . . ?
H44 C43 H46 109.5 . . ?
H45 C43 H46 109.5 . . ?
C41 C44 H47 109.5 . . ?
C41 C44 H48 109.5 . . ?
H47 C44 H48 109.5 . . ?
C41 C44 H49 109.5 . . ?
H47 C44 H49 109.5 . . ?
H48 C44 H49 109.5 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H50 119.9 . . ?
C24 C25 H50 119.9 . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 H51 119.4 . . ?
C27 C26 H51 119.4 . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H52 120.4 . . ?
C26 C27 H52 120.4 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H53 119.8 . . ?
C23 C28 H53 119.8 . . ?
C31 C33 H54 109.5 . . ?
C31 C33 H55 109.5 . . ?
H54 C33 H55 109.5 . . ?
C31 C33 H56 109.5 . . ?
H54 C33 H56 109.5 . . ?
H55 C33 H56 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 C1 1.785(2) . ?
S1 S2 2.0376(8) . ?
S2 C12 1.785(2) . ?
S3 C24 1.785(2) . ?
S3 S4 2.0362(8) . ?
S4 C34 1.795(2) . ?
O2 C18 1.237(2) . ?
O1 C7 1.240(2) . ?
O3 C29 1.239(2) . ?
O4 C40 1.238(2) . ?
N1 C7 1.334(3) . ?
N1 C8 1.480(3) . ?
N1 H1 0.8600 . ?
N2 C18 1.341(3) . ?
N2 C19 1.480(3) . ?
N2 H2 0.8600 . ?
N3 C29 1.334(3) . ?
N3 C31 1.475(3) . ?
N3 H3 0.8600 . ?
N4 C40 1.340(3) . ?
N4 C41 1.481(3) . ?
N4 H4 0.8600 . ?
C11 C8 1.516(3) . ?
C11 H5 0.9600 . ?
C11 H6 0.9600 . ?
C11 H7 0.9600 . ?
C8 C9 1.516(3) . ?
C8 C10 1.517(3) . ?
C7 C6 1.501(3) . ?
C6 C5 1.394(3) . ?
C6 C1 1.408(3) . ?
C1 C2 1.388(3) . ?
C12 C14 1.392(3) . ?
C12 C13 1.410(3) . ?
C13 C17 1.391(3) . ?
C13 C18 1.503(3) . ?
C19 C20 1.522(3) . ?
C19 C21 1.525(3) . ?
C19 C22 1.529(3) . ?
C20 H8 0.9600 . ?
C20 H9 0.9600 . ?
C20 H10 0.9600 . ?
C21 H11 0.9600 . ?
C21 H12 0.9600 . ?
C21 H13 0.9600 . ?
C2 C3 1.382(3) . ?
C2 H14 0.9300 . ?
C3 C4 1.381(3) . ?
C3 H15 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H16 0.9300 . ?
C5 H17 0.9300 . ?
C10 H18 0.9600 . ?
C10 H19 0.9600 . ?
C10 H20 0.9600 . ?
C9 H21 0.9600 . ?
C9 H22 0.9600 . ?
C9 H23 0.9600 . ?
C14 C15 1.386(3) . ?
C14 H24 0.9300 . ?
C15 C16 1.382(3) . ?
C15 H25 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H26 0.9300 . ?
C17 H27 0.9300 . ?
C22 H28 0.9600 . ?
C22 H29 0.9600 . ?
C22 H30 0.9600 . ?
C30 C31 1.518(3) . ?
C30 H31 0.9600 . ?
C30 H32 0.9600 . ?
C30 H33 0.9600 . ?
C31 C33 1.524(3) . ?
C31 C32 1.532(3) . ?
C29 C23 1.499(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.405(3) . ?
C24 C25 1.392(3) . ?
C34 C39 1.393(3) . ?
C34 C35 1.409(3) . ?
C35 C36 1.388(3) . ?
C35 C40 1.503(3) . ?
C41 C43 1.518(3) . ?
C41 C44 1.529(3) . ?
C41 C42 1.529(3) . ?
C42 H34 0.9600 . ?
C42 H35 0.9600 . ?
C42 H36 0.9600 . ?
C32 H37 0.9600 . ?
C32 H38 0.9600 . ?
C32 H39 0.9600 . ?
C36 C37 1.387(3) . ?
C36 H40 0.9300 . ?
C37 C38 1.376(3) . ?
C37 H41 0.9300 . ?
C38 C39 1.380(3) . ?
C38 H42 0.9300 . ?
C39 H43 0.9300 . ?
C43 H44 0.9600 . ?
C43 H45 0.9600 . ?
C43 H46 0.9600 . ?
C44 H47 0.9600 . ?
C44 H48 0.9600 . ?
C44 H49 0.9600 . ?
C25 C26 1.379(3) . ?
C25 H50 0.9300 . ?
C26 C27 1.382(3) . ?
C26 H51 0.9300 . ?
C27 C28 1.379(3) . ?
C27 H52 0.9300 . ?
C28 H53 0.9300 . ?
C33 H54 0.9600 . ?
C33 H55 0.9600 . ?
C33 H56 0.9600 . ?
