#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557373.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_1557373
loop_
_publ_author_name
'Xu, Niansheng'
'Zheng, Aibin'
'Wei, Yuefang'
'Yuan, Yi'
'Zhang, Jing'
'Lei, Ming'
'Wang, Peng'
_publ_section_title
;
 D--π--D molecular semiconductors for perovskite solar cells: the
 superior role of helical versus planar π-linkers
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3418
_journal_page_last               3426
_journal_paper_doi               10.1039/D0SC00362J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C48 H36 N2 O4 S'
_chemical_formula_sum            'C48 H36 N2 O4 S'
_chemical_formula_weight         736.85
_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     dual
_audit_creation_date             2019-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-24 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.6290(10)
_cell_angle_beta                 101.0490(10)
_cell_angle_gamma                97.5620(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2973(3)
_cell_length_b                   11.5371(4)
_cell_length_c                   17.8524(6)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.65
_cell_volume                     1826.25(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      169.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.265
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9265.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0453
_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)+(0.0566P)²+0.9892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6128
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00362j2.cif
_cod_data_source_block           190530_a_25_0m
_cod_depositor_comments
;Adding full bibliography for 1557372--1557374.cif.

 Adding full bibliography for 1557372--1557374.cif.
;
_cod_database_code               1557373
_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   0.985
_shelx_estimated_absorpt_t_min   0.959
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_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
S1 S 0.61708(5) 0.37993(4) 0.42274(3) 0.03161(12) Uani 1 1 d . . . . .
O1 O -0.27488(19) 0.39906(14) 0.66108(11) 0.0582(5) Uani 1 1 d . . . . .
O2 O 0.52332(19) -0.08067(14) 0.69140(10) 0.0525(4) Uani 1 1 d . . . . .
O3 O 0.8463(2) 0.91829(13) 0.15049(11) 0.0672(5) Uani 1 1 d . . . . .
O4 O 0.79234(19) 0.06791(13) -0.06281(9) 0.0501(4) Uani 1 1 d . . . . .
N1 N 0.17403(17) 0.20673(14) 0.54176(9) 0.0326(3) Uani 1 1 d . . . . .
N2 N 0.63988(17) 0.43767(13) 0.13516(9) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.43416(19) 0.33161(15) 0.43057(11) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.3788(2) 0.29547(16) 0.49278(11) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.443845 0.299689 0.541543 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2281(2) 0.25376(16) 0.48169(10) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.12415(19) 0.25051(15) 0.40953(10) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.18201(19) 0.28966(14) 0.34819(10) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.33659(19) 0.32753(14) 0.36176(10) 0.0254(3) Uani 1 1 d . . . . .
C7 C 0.40360(18) 0.35980(14) 0.30234(10) 0.0256(3) Uani 1 1 d . . . . .
C8 C 0.55625(19) 0.39110(16) 0.32476(10) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.63698(19) 0.41998(16) 0.26874(11) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.741989 0.443192 0.282608 0.035 Uiso 1 1 calc R . . . .
C10 C 0.55969(19) 0.41364(15) 0.19356(11) 0.0283(4) Uani 1 1 d . . . . .
C11 C 0.39996(19) 0.38230(15) 0.17022(10) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.32167(19) 0.35553(14) 0.22767(10) 0.0251(3) Uani 1 1 d . . . . .
C13 C -0.0305(2) 0.21007(17) 0.39457(11) 0.0323(4) Uani 1 1 d . . . . .
H13 H -0.073637 0.179495 0.432920 0.039 Uiso 1 1 calc R . . . .
C14 C -0.1191(2) 0.21510(18) 0.32393(12) 0.0354(4) Uani 1 1 d . . . . .
H14 H -0.223511 0.190703 0.315377 0.042 Uiso 1 1 calc R . . . .
C15 C -0.05931(19) 0.25527(16) 0.26420(11) 0.0314(4) Uani 1 1 d . . . . .
H15 H -0.123703 0.258413 0.216613 0.038 Uiso 1 1 calc R . . . .
C16 C 0.09158(19) 0.28997(15) 0.27428(10) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.16280(19) 0.32298(15) 0.21130(10) 0.0266(4) Uani 1 1 d . . . . .
C18 C 0.0870(2) 0.32093(17) 0.13627(11) 0.0318(4) Uani 1 1 d . . . . .
H18 H -0.018391 0.301471 0.123305 0.038 Uiso 1 1 calc R . . . .
C19 C 0.1637(2) 0.34719(17) 0.07907(11) 0.0352(4) Uani 1 1 d . . . . .
H19 H 0.108584 0.345094 0.028082 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3162(2) 0.37586(16) 0.09446(11) 0.0319(4) Uani 1 1 d . . . . .
H20 H 0.365053 0.391282 0.054144 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0607(2) 0.25518(16) 0.57374(10) 0.0299(4) Uani 1 1 d . . . . .
C22 C 0.0450(2) 0.37380(17) 0.57506(12) 0.0350(4) Uani 1 1 d . . . . .
H22 H 0.112480 0.424310 0.555912 0.042 Uiso 1 1 calc R . . . .
C23 C -0.0686(2) 0.41829(18) 0.60423(13) 0.0412(5) Uani 1 1 d . . . . .
H23 H -0.079818 0.498924 0.604083 0.049 Uiso 1 1 calc R . . . .
C24 C -0.1661(2) 0.34635(18) 0.63360(13) 0.0386(5) Uani 1 1 d . . . . .
C25 C -0.1511(2) 0.22780(17) 0.63265(12) 0.0363(4) Uani 1 1 d . . . . .
H25 H -0.217481 0.177795 0.652702 0.044 Uiso 1 1 calc R . . . .
C26 C -0.0384(2) 0.18296(17) 0.60221(12) 0.0340(4) Uani 1 1 d . . . . .
H26 H -0.029028 0.101668 0.600893 0.041 Uiso 1 1 calc R . . . .
C27 C -0.3585(3) 0.3355(2) 0.70365(17) 0.0565(7) Uani 1 1 d . . . . .
H27A H -0.408467 0.258354 0.671128 0.085 Uiso 1 1 calc GR . . . .
H27B H -0.432981 0.381442 0.719349 0.085 Uiso 1 1 calc GR . . . .
H27C H -0.292177 0.322519 0.750114 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.25980(19) 0.13389(16) 0.58270(10) 0.0283(4) Uani 1 1 d . . . . .
C29 C 0.2927(2) 0.15179(17) 0.66302(11) 0.0329(4) Uani 1 1 d . . . . .
H29 H 0.255751 0.213187 0.692314 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3794(2) 0.08106(17) 0.70159(11) 0.0352(4) Uani 1 1 d . . . . .
H30 H 0.399955 0.093226 0.756810 0.042 Uiso 1 1 calc R . . . .
C31 C 0.4353(2) -0.00697(17) 0.65910(12) 0.0356(4) Uani 1 1 d . . . . .
C32 C 0.4006(2) -0.02699(17) 0.57846(12) 0.0367(4) Uani 1 1 d . . . . .
H32 H 0.437095 -0.088675 0.549146 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3134(2) 0.04239(17) 0.54086(11) 0.0334(4) Uani 1 1 d . . . . .
H33 H 0.289346 0.027674 0.485570 0.040 Uiso 1 1 calc R . . . .
C34 C 0.5767(4) -0.0524(2) 0.77227(16) 0.0699(8) Uani 1 1 d . . . . .
H34A H 0.632270 0.029283 0.787321 0.105 Uiso 1 1 calc GR . . . .
H34B H 0.642398 -0.107965 0.787950 0.105 Uiso 1 1 calc GR . . . .
H34C H 0.492835 -0.058617 0.798107 0.105 Uiso 1 1 calc GR . . . .
C35 C 0.6990(2) 0.55948(15) 0.13764(10) 0.0288(4) Uani 1 1 d . . . . .
C36 C 0.8479(2) 0.60528(18) 0.16825(12) 0.0383(4) Uani 1 1 d . . . . .
H36 H 0.913608 0.554452 0.186307 0.046 Uiso 1 1 calc R . . . .
C37 C 0.9021(2) 0.72459(18) 0.17278(13) 0.0447(5) Uani 1 1 d . . . . .
H37 H 1.004393 0.755695 0.193796 0.054 Uiso 1 1 calc R . . . .
C38 C 0.8050(3) 0.79844(17) 0.14622(12) 0.0441(5) Uani 1 1 d . . . . .
C39 C 0.6574(3) 0.75280(19) 0.11442(13) 0.0457(5) Uani 1 1 d . . . . .
H39 H 0.592123 0.803133 0.095234 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6043(2) 0.63425(18) 0.11039(11) 0.0373(4) Uani 1 1 d . . . . .
H40 H 0.502129 0.603306 0.088820 0.045 Uiso 1 1 calc R . . . .
C41 C 0.9950(4) 0.9701(2) 0.1922(2) 0.0899(12) Uani 1 1 d . . . . .
H41A H 1.066048 0.929749 0.168111 0.135 Uiso 1 1 calc GR . . . .
H41B H 1.007277 0.960753 0.246482 0.135 Uiso 1 1 calc GR . . . .
H41C H 1.013113 1.055085 0.190365 0.135 Uiso 1 1 calc GR . . . .
C42 C 0.67368(18) 0.34398(15) 0.08479(10) 0.0264(4) Uani 1 1 d . . . . .
C43 C 0.6422(2) 0.22638(16) 0.09438(11) 0.0305(4) Uani 1 1 d . . . . .
H43 H 0.593967 0.210261 0.134771 0.037 Uiso 1 1 calc R . . . .
C44 C 0.6793(2) 0.13236(17) 0.04662(12) 0.0350(4) Uani 1 1 d . . . . .
H44 H 0.658106 0.053340 0.055047 0.042 Uiso 1 1 calc R . . . .
C45 C 0.7474(2) 0.15407(17) -0.01343(11) 0.0345(4) Uani 1 1 d . . . . .
C46 C 0.7752(2) 0.27022(17) -0.02558(11) 0.0332(4) Uani 1 1 d . . . . .
H46 H 0.819128 0.285263 -0.067629 0.040 Uiso 1 1 calc R . . . .
C47 C 0.74002(19) 0.36384(16) 0.02265(10) 0.0289(4) Uani 1 1 d . . . . .
H47 H 0.760879 0.442599 0.013719 0.035 Uiso 1 1 calc R . . . .
C48 C 0.7838(3) -0.0480(2) -0.04464(15) 0.0540(6) Uani 1 1 d . . . . .
H48A H 0.826754 -0.099223 -0.080908 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.679549 -0.082236 -0.049245 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.839334 -0.042421 0.008727 0.081 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 0.0033 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 C8 91.63(8) . . ?
C24 O1 C27 117.11(17) . . ?
C31 O2 C34 116.99(18) . . ?
C38 O3 C41 116.5(2) . . ?
C45 O4 C48 117.03(17) . . ?
C3 N1 C21 120.33(14) . . ?
C3 N1 C28 118.33(14) . . ?
C21 N1 C28 119.35(14) . . ?
C35 N2 C10 117.31(14) . . ?
C42 N2 C10 120.32(14) . . ?
C42 N2 C35 121.89(14) . . ?
C2 C1 S1 130.83(14) . . ?
C6 C1 S1 110.17(13) . . ?
C6 C1 C2 118.96(16) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.00(17) . . ?
C3 C2 H2 120.5 . . ?
N1 C3 C4 118.48(15) . . ?
C2 C3 N1 119.10(16) . . ?
C2 C3 C4 122.34(16) . . ?
C5 C4 C3 117.66(15) . . ?
C13 C4 C3 125.26(16) . . ?
C13 C4 C5 117.07(16) . . ?
C4 C5 C16 123.08(15) . . ?
C6 C5 C4 117.61(16) . . ?
C6 C5 C16 119.30(16) . . ?
C1 C6 C5 124.38(16) . . ?
C1 C6 C7 114.52(15) . . ?
C7 C6 C5 121.05(16) . . ?
C8 C7 C6 113.54(16) . . ?
C8 C7 C12 124.29(16) . . ?
C12 C7 C6 122.13(15) . . ?
C7 C8 S1 110.12(13) . . ?
C7 C8 C9 118.74(16) . . ?
C9 C8 S1 131.07(14) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.55(16) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C11 117.75(16) . . ?
C9 C10 N2 119.45(16) . . ?
C9 C10 C11 122.79(16) . . ?
C12 C11 C10 117.51(16) . . ?
C20 C11 C10 124.80(16) . . ?
C20 C11 C12 117.69(16) . . ?
C7 C12 C11 118.10(15) . . ?
C7 C12 C17 119.37(15) . . ?
C11 C12 C17 122.53(16) . . ?
C4 C13 H13 120.1 . . ?
C14 C13 C4 119.76(17) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.09(16) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.49(17) . . ?
C16 C15 H15 119.8 . . ?
C5 C16 C17 119.48(15) . . ?
C15 C16 C5 117.37(16) . . ?
C15 C16 C17 123.12(16) . . ?
C12 C17 C16 118.52(15) . . ?
C18 C17 C12 116.87(16) . . ?
C18 C17 C16 124.56(16) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.92(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.09(17) . . ?
C20 C19 H19 119.0 . . ?
C11 C20 H20 120.1 . . ?
C19 C20 C11 119.85(17) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 N1 120.97(16) . . ?
C26 C21 N1 119.86(16) . . ?
C26 C21 C22 119.14(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.12(18) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.59(18) . . ?
C24 C23 H23 119.7 . . ?
O1 C24 C23 116.00(18) . . ?
O1 C24 C25 124.36(18) . . ?
C23 C24 C25 119.63(17) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.62(18) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.88(18) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 122.03(16) . . ?
C29 C28 C33 118.63(17) . . ?
C33 C28 N1 119.34(16) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.87(17) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.62(18) . . ?
C31 C30 H30 120.2 . . ?
O2 C31 C30 124.28(18) . . ?
O2 C31 C32 115.82(17) . . ?
C30 C31 C32 119.88(17) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.04(17) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.91(18) . . ?
C32 C33 H33 119.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N2 121.42(16) . . ?
C36 C35 C40 119.24(17) . . ?
C40 C35 N2 119.32(17) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.58(19) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(2) . . ?
C38 C37 H37 120.3 . . ?
O3 C38 C37 123.9(2) . . ?
O3 C38 C39 115.8(2) . . ?
C39 C38 C37 120.30(18) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 H40 119.7 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 C47 121.65(15) . . ?
C43 C42 N2 120.92(16) . . ?
C43 C42 C47 117.43(16) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.89(17) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.79(17) . . ?
C45 C44 H44 120.1 . . ?
O4 C45 C44 124.50(17) . . ?
O4 C45 C46 116.30(17) . . ?
C44 C45 C46 119.20(17) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.90(17) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.74(16) . . ?
C46 C47 H47 119.6 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 1.7580(17) . ?
S1 C8 1.7639(18) . ?
O1 C24 1.373(2) . ?
O1 C27 1.408(3) . ?
O2 C31 1.375(2) . ?
O2 C34 1.401(3) . ?
O3 C38 1.371(2) . ?
O3 C41 1.436(4) . ?
O4 C45 1.377(2) . ?
O4 C48 1.424(3) . ?
N1 C3 1.424(2) . ?
N1 C21 1.424(2) . ?
N1 C28 1.426(2) . ?
N2 C10 1.435(2) . ?
N2 C35 1.430(2) . ?
N2 C42 1.396(2) . ?
C1 C2 1.411(2) . ?
C1 C6 1.370(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 C4 1.447(2) . ?
C4 C5 1.421(2) . ?
C4 C13 1.411(2) . ?
C5 C6 1.407(2) . ?
C5 C16 1.423(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.380(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.417(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 C11 1.442(2) . ?
C11 C12 1.418(2) . ?
C11 C20 1.410(3) . ?
C12 C17 1.435(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(2) . ?
C16 C17 1.487(2) . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C26 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.382(3) . ?
C28 C33 1.392(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.384(3) . ?
C35 C40 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C38 C39 1.376(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.396(2) . ?
C42 C47 1.405(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C45 C46 1.392(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306142
