#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:29:39 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158018.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_7158018
loop_
_publ_author_name
'Xiang, Lingling'
'Wu, Haiting'
'Liang, Yunshi'
'Deng, Huiying'
'He, Yiting'
'Xu, Qin'
'Zhang, Jing'
_publ_section_title
;
 Ag(I)-Catalyzed rapid access to 2-amino-4-methylenethiazolines with
 potential applications in bioconjugation chemistry.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4060
_journal_page_last               4066
_journal_paper_doi               10.1039/d1ob00464f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C10 H10 N2 S'
_chemical_formula_sum            'C10 H10 N2 S'
_chemical_formula_weight         190.26
_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             2021-02-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.707(4)
_cell_angle_beta                 100.475(4)
_cell_angle_gamma                90.015(4)
_cell_formula_units_Z            8
_cell_length_a                   8.4613(5)
_cell_length_b                   11.5857(7)
_cell_length_c                   20.5398(13)
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      57.914
_cell_measurement_theta_min      3.453
_cell_volume                     1903.4(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_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  0.0761
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23108
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.733
_diffrn_reflns_theta_min         1.980
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.7829.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0625
_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)+(0.0510P)²+0.4556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             8548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00464f2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7158017--7158018.cif.'
_cod_database_code               7158018
_shelx_shelxl_version_number     2018/3
_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   0.847
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C13(H13A,H13B), C3(H3A,H3B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), N2(H2), N7(H7A), C6(H6), C16(H16), C26(H26), C36(H36),
 C10(H10), C18(H18), C20(H20), C30(H30), C8(H8), C17(H17), C29(H29), C9(H9),
 C27(H27), C28(H28), C7(H7), C19(H19), C40(H40), C38(H38), C39(H39), C37(H37)
2.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C31(H31A,H31B), C21(H21A,H21B)
;
_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 0.62449(11) 0.77221(9) 0.39808(5) 0.0509(3) Uani 1 1 d . . . . .
S4 S 0.31124(11) 0.61667(9) 0.87899(5) 0.0509(3) Uani 1 1 d . . . . .
S2 S 0.08910(11) 0.61186(9) 0.37809(5) 0.0522(3) Uani 1 1 d . . . . .
S3 S -0.21203(11) 0.77049(10) 0.89793(6) 0.0583(3) Uani 1 1 d . . . . .
N5 N -0.0728(3) 0.6954(2) 1.00448(14) 0.0402(7) Uani 1 1 d . . . . .
H5 H -0.157867 0.645221 0.988516 0.048 Uiso 1 1 calc R U . . .
N4 N 0.0798(3) 0.7708(2) 0.49663(15) 0.0427(7) Uani 1 1 d . . . . .
H4 H 0.166395 0.796116 0.485416 0.051 Uiso 1 1 calc R U . . .
N2 N 0.5795(3) 0.6969(2) 0.50460(14) 0.0396(7) Uani 1 1 d . . . . .
H2 H 0.651984 0.647821 0.489063 0.047 Uiso 1 1 calc R U . . .
N8 N 0.5842(3) 0.6072(3) 0.96212(14) 0.0399(7) Uani 1 1 d . . . . .
N3 N -0.1140(3) 0.6072(3) 0.46076(15) 0.0427(7) Uani 1 1 d . . . . .
N1 N 0.3933(3) 0.8303(3) 0.46904(15) 0.0430(7) Uani 1 1 d . . . . .
N7 N 0.4242(3) 0.7700(3) 0.99988(15) 0.0447(7) Uani 1 1 d . . . . .
H7A H 0.328576 0.796802 0.988727 0.054 Uiso 1 1 calc R U . . .
N6 N 0.0830(3) 0.8279(3) 0.96862(15) 0.0448(7) Uani 1 1 d . . . . .
C15 C 0.0353(4) 0.8438(3) 0.55682(17) 0.0370(8) Uani 1 1 d . . . . .
C14 C 0.0069(4) 0.6670(3) 0.45386(18) 0.0377(8) Uani 1 1 d . . . . .
C35 C 0.0187(4) 0.6923(3) 1.06868(17) 0.0397(8) Uani 1 1 d . . . . .
C34 C -0.0457(4) 0.7666(3) 0.96428(18) 0.0392(8) Uani 1 1 d . . . . .
C24 C 0.4594(4) 0.6671(3) 0.95576(17) 0.0375(8) Uani 1 1 d . . . . .
C5 C 0.5419(4) 0.6911(3) 0.56763(17) 0.0367(8) Uani 1 1 d . . . . .
C4 C 0.5182(4) 0.7686(3) 0.46458(17) 0.0379(8) Uani 1 1 d . . . . .
C6 C 0.4526(4) 0.7751(3) 0.60563(18) 0.0411(8) Uani 1 1 d . . . . .
H6 H 0.405459 0.837269 0.587762 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0560(4) 0.8004(3) 0.59550(18) 0.0414(8) Uani 1 1 d . . . . .
H16 H -0.092928 0.718365 0.581803 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5221(4) 0.8397(3) 1.06167(17) 0.0388(8) Uani 1 1 d . . . . .
C26 C 0.6430(4) 0.7927(3) 1.10003(18) 0.0426(9) Uani 1 1 d . . . . .
H26 H 0.665412 0.710311 1.085337 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5794(4) 0.5016(3) 0.90374(18) 0.0469(9) Uani 1 1 d . . . . .
H23A H 0.579265 0.428346 0.919762 0.056 Uiso 1 1 calc R U . . .
H23B H 0.676837 0.503704 0.883659 0.056 Uiso 1 1 calc R U . . .
C36 C 0.1439(4) 0.7735(3) 1.10513(18) 0.0444(9) Uani 1 1 d . . . . .
H36 H 0.179103 0.832234 1.085668 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6078(4) 0.6002(3) 0.59432(19) 0.0463(9) Uani 1 1 d . . . . .
H10 H 0.667118 0.541481 0.568180 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0385(4) 0.9974(3) 0.67557(19) 0.0450(9) Uani 1 1 d . . . . .
H18 H -0.065420 1.049975 0.715831 0.054 Uiso 1 1 calc R U . . .
C32 C -0.0993(4) 0.8689(3) 0.87138(19) 0.0454(9) Uani 1 1 d . . . . .
C20 C 0.0917(4) 0.9635(3) 0.57826(18) 0.0420(9) Uani 1 1 d . . . . .
H20 H 0.155346 0.993052 0.552042 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4876(4) 0.9598(3) 1.08423(18) 0.0436(9) Uani 1 1 d . . . . .
H30 H 0.403271 0.991904 1.058171 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4998(4) 0.6781(4) 0.6971(2) 0.0504(10) Uani 1 1 d . . . . .
H8 H 0.485792 0.673924 0.741247 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4876(4) 0.8705(3) 0.37142(18) 0.0419(8) Uani 1 1 d . . . . .
C22 C 0.4305(4) 0.4966(3) 0.84886(19) 0.0451(9) Uani 1 1 d . . . . .
C17 C -0.0927(4) 0.8781(3) 0.65435(18) 0.0465(9) Uani 1 1 d . . . . .
H17 H -0.156433 0.848927 0.680689 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5761(4) 1.0318(3) 1.14438(19) 0.0483(9) Uani 1 1 d . . . . .
H29 H 0.552611 1.113846 1.159739 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5880(4) 0.5944(3) 0.6585(2) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.635176 0.532385 0.676481 0.058 Uiso 1 1 calc R U . . .
C27 C 0.7311(4) 0.8671(3) 1.16018(19) 0.0463(9) Uani 1 1 d . . . . .
H27 H 0.815393 0.835016 1.186275 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7000(4) 0.9858(4) 1.18309(19) 0.0485(10) Uani 1 1 d . . . . .
H28 H 0.761552 1.035717 1.224528 0.058 Uiso 1 1 calc R U . . .
C13 C -0.1597(4) 0.5005(3) 0.40281(19) 0.0498(10) Uani 1 1 d . . . . .
H13A H -0.271389 0.506103 0.379380 0.060 Uiso 1 1 calc R U . . .
H13B H -0.156600 0.428488 0.420142 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3645(4) 0.8967(4) 0.4177(2) 0.0514(10) Uani 1 1 d . . . . .
H3A H 0.369844 0.983783 0.440939 0.062 Uiso 1 1 calc R U . . .
H3B H 0.255340 0.874230 0.389482 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4329(4) 0.7673(3) 0.66998(19) 0.0492(9) Uani 1 1 d . . . . .
H7 H 0.371935 0.824798 0.695918 0.059 Uiso 1 1 calc R U . . .
C1 C 0.4954(4) 0.9161(3) 0.31979(19) 0.0495(10) Uani 1 1 d . . . . .
H1A H 0.418651 0.971010 0.308801 0.059 Uiso 1 1 calc R U . . .
H1B H 0.577684 0.893987 0.293567 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0555(4) 1.0393(3) 0.63740(19) 0.0452(9) Uani 1 1 d . . . . .
H19 H 0.095212 1.120674 0.652042 0.054 Uiso 1 1 calc R U . . .
C40 C -0.0292(4) 0.6047(3) 1.09673(19) 0.0474(9) Uani 1 1 d . . . . .
H40 H -0.112809 0.546678 1.071014 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1680(5) 0.6840(4) 1.1992(2) 0.0558(10) Uani 1 1 d . . . . .
H38 H 0.217977 0.682422 1.244263 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0482(4) 0.4870(3) 0.35169(19) 0.0438(9) Uani 1 1 d . . . . .
C39 C 0.0445(4) 0.6018(4) 1.1619(2) 0.0553(10) Uani 1 1 d . . . . .
H39 H 0.009808 0.542704 1.181257 0.066 Uiso 1 1 calc R U . . .
C37 C 0.2182(4) 0.7691(4) 1.17008(19) 0.0538(10) Uani 1 1 d . . . . .
H37 H 0.304637 0.825140 1.195080 0.065 Uiso 1 1 calc R U . . .
C33 C 0.0657(4) 0.8946(4) 0.9175(2) 0.0559(10) Uani 1 1 d . . . . .
H33A H 0.149591 0.872289 0.889112 0.067 Uiso 1 1 calc R U . . .
H33B H 0.081392 0.981638 0.941003 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0496(5) 0.3976(4) 0.2960(2) 0.0580(11) Uani 1 1 d . . . . .
H11A H -0.126822 0.332291 0.284357 0.070 Uiso 1 1 calc R U . . .
H11B H 0.026727 0.398511 0.267372 0.070 Uiso 1 1 calc R U . . .
C31 C -0.1518(5) 0.9163(4) 0.8209(2) 0.0608(11) Uani 1 1 d . . . . .
H31A H -0.084484 0.972044 0.810685 0.073 Uiso 1 1 calc R U . . .
H31B H -0.257290 0.894992 0.794535 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3916(5) 0.4179(4) 0.7885(2) 0.0672(12) Uani 1 1 d . . . . .
H21A H 0.460486 0.354740 0.774846 0.081 Uiso 1 1 calc R U . . .
H21B H 0.294557 0.424094 0.758279 0.081 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C4 89.67(17) . . ?
C22 S4 C24 89.65(17) . . ?
C12 S2 C14 89.93(16) . . ?
C32 S3 C34 89.57(17) . . ?
C35 N5 H5 116.0 . . ?
C34 N5 H5 116.0 . . ?
C34 N5 C35 128.0(3) . . ?
C15 N4 H4 115.7 . . ?
C14 N4 H4 115.7 . . ?
C14 N4 C15 128.6(3) . . ?
C5 N2 H2 115.8 . . ?
C4 N2 H2 115.8 . . ?
C4 N2 C5 128.3(3) . . ?
C24 N8 C23 112.2(3) . . ?
C14 N3 C13 111.8(3) . . ?
C4 N1 C3 112.0(3) . . ?
C24 N7 H7A 115.9 . . ?
C24 N7 C25 128.2(3) . . ?
C25 N7 H7A 115.9 . . ?
C34 N6 C33 111.9(3) . . ?
C16 C15 N4 122.9(3) . . ?
C16 C15 C20 119.9(3) . . ?
C20 C15 N4 117.2(3) . . ?
N4 C14 S2 114.1(2) . . ?
N3 C14 S2 117.7(3) . . ?
N3 C14 N4 128.1(3) . . ?
C36 C35 N5 123.9(3) . . ?
C36 C35 C40 119.8(3) . . ?
C40 C35 N5 116.2(3) . . ?
N5 C34 S3 114.3(2) . . ?
N6 C34 S3 118.0(3) . . ?
N6 C34 N5 127.7(3) . . ?
N8 C24 S4 118.1(3) . . ?
N8 C24 N7 128.0(3) . . ?
N7 C24 S4 113.8(2) . . ?
C6 C5 N2 123.6(3) . . ?
C10 C5 N2 116.9(3) . . ?
C10 C5 C6 119.4(3) . . ?
N2 C4 S1 114.8(2) . . ?
N1 C4 S1 117.8(3) . . ?
N1 C4 N2 127.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C26 C25 N7 123.1(3) . . ?
C26 C25 C30 120.2(3) . . ?
C30 C25 N7 116.7(3) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
N8 C23 H23A 109.4 . . ?
N8 C23 H23B 109.4 . . ?
N8 C23 C22 111.1(3) . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(4) . . ?
C19 C18 H18 120.4 . . ?
C33 C32 S3 109.5(3) . . ?
C31 C32 S3 124.9(3) . . ?
C31 C32 C33 125.6(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(4) . . ?
C3 C2 S1 109.5(3) . . ?
C1 C2 S1 124.3(3) . . ?
C1 C2 C3 126.2(3) . . ?
C23 C22 S4 108.8(2) . . ?
C21 C22 S4 123.6(3) . . ?
C21 C22 C23 127.6(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.7 . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
N3 C13 C12 111.4(3) . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
N1 C3 C2 110.9(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C39 C38 H38 120.5 . . ?
C39 C38 C37 119.1(4) . . ?
C37 C38 H38 120.5 . . ?
C13 C12 S2 109.0(2) . . ?
C11 C12 S2 123.9(3) . . ?
C11 C12 C13 127.2(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
N6 C33 C32 111.0(3) . . ?
N6 C33 H33A 109.4 . . ?
N6 C33 H33B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C12 C11 H11A 120.0 . . ?
C12 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C32 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
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 1.776(3) . ?
S1 C2 1.745(4) . ?
S4 C24 1.784(3) . ?
S4 C22 1.760(4) . ?
S2 C14 1.780(4) . ?
S2 C12 1.756(4) . ?
S3 C34 1.782(3) . ?
S3 C32 1.741(4) . ?
N5 H5 0.8800 . ?
N5 C35 1.412(4) . ?
N5 C34 1.360(4) . ?
N4 H4 0.8800 . ?
N4 C15 1.410(4) . ?
N4 C14 1.353(4) . ?
N2 H2 0.8800 . ?
N2 C5 1.407(4) . ?
N2 C4 1.361(4) . ?
N8 C24 1.271(4) . ?
N8 C23 1.457(4) . ?
N3 C14 1.285(4) . ?
N3 C13 1.460(4) . ?
N1 C4 1.279(4) . ?
N1 C3 1.453(4) . ?
N7 H7A 0.8800 . ?
N7 C24 1.358(4) . ?
N7 C25 1.418(4) . ?
N6 C34 1.276(4) . ?
N6 C33 1.450(4) . ?
C15 C16 1.386(4) . ?
C15 C20 1.392(5) . ?
C35 C36 1.378(4) . ?
C35 C40 1.388(5) . ?
C5 C6 1.390(4) . ?
C5 C10 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C25 C26 1.380(4) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.520(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(5) . ?
C18 C19 1.384(5) . ?
C32 C33 1.517(5) . ?
C32 C31 1.310(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C8 C7 1.376(5) . ?
C2 C3 1.511(5) . ?
C2 C1 1.318(5) . ?
C22 C21 1.311(5) . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.393(5) . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.371(5) . ?
C28 H28 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.513(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7 0.9500 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C19 H19 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(5) . ?
C38 C37 1.387(5) . ?
C12 C11 1.318(5) . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C31 H31A 0.9500 . ?
C31 H31B 0.9500 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 N1 -1.6(4) . . . . ?
S3 C32 C33 N6 1.6(4) . . . . ?
N5 C35 C36 C37 174.8(3) . . . . ?
N5 C35 C40 C39 -174.4(3) . . . . ?
N4 C15 C16 C17 179.3(3) . . . . ?
N4 C15 C20 C19 -178.7(3) . . . . ?
N2 C5 C6 C7 -174.7(3) . . . . ?
N2 C5 C10 C9 174.5(3) . . . . ?
N8 C23 C22 S4 -3.7(4) . . . . ?
N8 C23 C22 C21 176.4(4) . . . . ?
N3 C13 C12 S2 -4.0(4) . . . . ?
N3 C13 C12 C11 175.9(4) . . . . ?
N7 C25 C26 C27 -179.1(3) . . . . ?
N7 C25 C30 C29 178.9(3) . . . . ?
C15 N4 C14 S2 173.3(3) . . . . ?
C15 N4 C14 N3 -4.8(6) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C20 C19 C18 -0.7(5) . . . . ?
C14 S2 C12 C13 3.7(3) . . . . ?
C14 S2 C12 C11 -176.2(3) . . . . ?
C14 N4 C15 C16 24.1(5) . . . . ?
C14 N4 C15 C20 -158.0(3) . . . . ?
C14 N3 C13 C12 2.1(4) . . . . ?
C35 N5 C34 S3 -165.6(3) . . . . ?
C35 N5 C34 N6 15.1(6) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C35 C40 C39 C38 -1.3(6) . . . . ?
C34 S3 C32 C33 -0.6(3) . . . . ?
C34 S3 C32 C31 -178.2(4) . . . . ?
C34 N5 C35 C36 7.9(6) . . . . ?
C34 N5 C35 C40 -175.5(3) . . . . ?
C34 N6 C33 C32 -2.1(5) . . . . ?
C24 S4 C22 C23 2.2(3) . . . . ?
C24 S4 C22 C21 -177.9(4) . . . . ?
C24 N8 C23 C22 3.7(4) . . . . ?
C24 N7 C25 C26 -25.0(5) . . . . ?
C24 N7 C25 C30 157.1(3) . . . . ?
C5 N2 C4 S1 167.7(2) . . . . ?
C5 N2 C4 N1 -13.8(6) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C5 C10 C9 C8 1.0(5) . . . . ?
C4 S1 C2 C3 0.6(3) . . . . ?
C4 S1 C2 C1 179.0(3) . . . . ?
C4 N2 C5 C6 -11.6(5) . . . . ?
C4 N2 C5 C10 172.7(3) . . . . ?
C4 N1 C3 C2 2.1(4) . . . . ?
C6 C5 C10 C9 -1.3(5) . . . . ?
C16 C15 C20 C19 -0.7(5) . . . . ?
C25 N7 C24 S4 -173.5(3) . . . . ?
C25 N7 C24 N8 4.3(6) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C25 C30 C29 C28 -0.1(5) . . . . ?
C26 C25 C30 C29 0.9(5) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C23 N8 C24 S4 -2.0(4) . . . . ?
C23 N8 C24 N7 -179.7(3) . . . . ?
C36 C35 C40 C39 2.4(5) . . . . ?
C10 C5 C6 C7 0.8(5) . . . . ?
C32 S3 C34 N5 179.9(3) . . . . ?
C32 S3 C34 N6 -0.7(3) . . . . ?
C20 C15 C16 C17 1.4(5) . . . . ?
C30 C25 C26 C27 -1.3(5) . . . . ?
C30 C29 C28 C27 -0.4(5) . . . . ?
C2 S1 C4 N2 179.3(3) . . . . ?
C2 S1 C4 N1 0.6(3) . . . . ?
C22 S4 C24 N8 -0.2(3) . . . . ?
C22 S4 C24 N7 177.8(3) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C9 C8 C7 C6 -0.3(5) . . . . ?
C13 N3 C14 S2 0.9(4) . . . . ?
C13 N3 C14 N4 178.9(3) . . . . ?
C3 N1 C4 S1 -1.7(4) . . . . ?
C3 N1 C4 N2 179.8(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C1 C2 C3 N1 -180.0(3) . . . . ?
C19 C18 C17 C16 -0.6(5) . . . . ?
C40 C35 C36 C37 -1.7(5) . . . . ?
C12 S2 C14 N4 178.8(3) . . . . ?
C12 S2 C14 N3 -2.9(3) . . . . ?
C39 C38 C37 C36 1.2(6) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C33 N6 C34 S3 1.8(4) . . . . ?
C33 N6 C34 N5 -178.9(3) . . . . ?
C31 C32 C33 N6 179.2(4) . . . . ?
