# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mj24480_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2359686'
loop_
_audit_author_name
_audit_author_address
'Guanlun Zhang'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2024-11-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        8
_chemical_formula_moiety         'C19 H14 N4 O2 S4'
_chemical_formula_sum            'C19 H14 N4 O2 S4'
_chemical_formula_weight         458.58
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
O O 0.0389 0.0241 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.7696(4)
_cell_length_b                   15.7256(8)
_cell_length_c                   19.9214(10)
_cell_angle_alpha                97.434(2)
_cell_angle_beta                 92.683(2)
_cell_angle_gamma                90.008(2)
_cell_volume                     2410.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.83
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1497 before and 0.0791 after correction.
 
For component 2:
 wR2(int) was 0.1598 before and 0.0823 after correction.
 The Ratio of minimum to maximum transmission is 0.55.

Final HKLF 4 output contains 51294 reflections, Rint = 0.1087
 (23458 with I > 3sig(I), Rint = 0.0866)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8958
_diffrn_reflns_point_group_measured_fraction_full 0.490
_diffrn_reflns_point_group_measured_fraction_max 0.488
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.876
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_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_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.19887300000000002
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                6667
_reflns_number_total             8958
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1890
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5933(17)
 0.4067(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C14C)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C10A(H10A), C10B(H10B), C10C(H10C)
4.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C9A(H9AA,H9AB,H9AC), C12A(H12D,H12E,H12F), C15A(H15D,H15E,H15F),
 C18A(H18D,H18E,H18F), C9B(H9BA,H9BB,H9BC), C12B(H12G,H12H,H12I), C15B(H15G,
 H15H,H15I), C18B(H18G,H18H,H18I), C9C(H9CA,H9CB,H9CC), C12C(H12J,H12K,H12L),
 C15C(H15J,H15K,H15L), C18C(H18J,H18K,H18L)
4.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O2B(H2B), O1C(H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.1557(5) -0.0730(2) 1.00818(19) 0.0541(9) Uani 1 1 d . . . . .
S2 S 0.8105(4) 0.1682(2) 1.22508(16) 0.0483(8) Uani 1 1 d . . . . .
S3 S 0.9867(4) 0.47954(17) 1.09170(15) 0.0429(7) Uani 1 1 d . . . . .
S4 S 1.5031(5) 0.2705(2) 0.92523(19) 0.0617(9) Uani 1 1 d . . . . .
O1 O 0.9418(12) 0.1364(5) 0.9035(4) 0.060(2) Uani 1 1 d . . . . .
O2 O 1.080(2) 0.0979(11) 0.8089(5) 0.155(8) Uani 1 1 d . . . . .
H2 H 1.082720 0.044919 0.810987 0.232 Uiso 1 1 calc R U . . .
N1 N 1.0575(16) -0.0427(6) 1.0783(6) 0.055(3) Uani 1 1 d . . . . .
N2 N 1.2001(15) 0.0191(7) 0.9866(6) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.8941(16) 0.0795(7) 1.1904(5) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.8797(12) 0.2353(6) 1.1771(5) 0.040(2) Uani 1 1 d . . . . .
C1E C 0.9784(15) 0.1854(7) 1.1296(5) 0.038(3) Uani 1 1 d . . . . .
C2 C 1.0561(19) 0.0434(8) 1.0864(7) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.9791(17) 0.1001(7) 1.1364(7) 0.052(3) Uani 1 1 d . . . . .
C4 C 1.1355(16) 0.0795(8) 1.0341(6) 0.038(3) Uani 1 1 d . . . . .
C5 C 1.0541(15) 0.2255(7) 1.0746(6) 0.039(3) Uani 1 1 d . . . . .
C6 C 1.1442(14) 0.1706(7) 1.0306(6) 0.039(3) Uani 1 1 d . . . . .
C7 C 1.0265(16) 0.3183(7) 1.0697(6) 0.039(3) Uani 1 1 d . . . . .
C8 C 1.2456(15) 0.2041(7) 0.9751(5) 0.033(2) Uani 1 1 d . . . . .
C9 C 1.1613(16) 0.3860(8) 1.1861(6) 0.044(3) Uani 1 1 d . . . . .
H9A H 1.244976 0.433271 1.193725 0.066 Uiso 1 1 calc R U . . .
H9B H 1.222078 0.331244 1.185067 0.066 Uiso 1 1 calc R U . . .
H9C H 1.080801 0.391509 1.222793 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9348(15) 0.3433(7) 1.0099(6) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.899468 0.303844 0.971554 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9057(16) 0.4273(7) 1.0148(6) 0.040(3) Uani 1 1 d . U . . .
C12 C 0.822(2) 0.4752(10) 0.9621(9) 0.070(4) Uani 1 1 d . . . . .
H12A H 0.706220 0.492542 0.975292 0.105 Uiso 1 1 calc R U . . .
H12B H 0.814631 0.438112 0.918497 0.105 Uiso 1 1 calc R U . . .
H12C H 0.891135 0.526224 0.957771 0.105 Uiso 1 1 calc R U . . .
C13 C 1.2198(19) 0.1832(9) 0.9065(8) 0.057(4) Uani 1 1 d . . . . .
C14 C 1.351(2) 0.2178(11) 0.8717(8) 0.075(5) Uani 1 1 d . . . . .
C15 C 1.381(3) 0.2092(15) 0.7950(8) 0.110(8) Uani 1 1 d . . . . .
H15A H 1.438478 0.260975 0.784513 0.164 Uiso 1 1 calc R U . . .
H15B H 1.269876 0.201866 0.769380 0.164 Uiso 1 1 calc R U . . .
H15C H 1.453345 0.159178 0.782440 0.164 Uiso 1 1 calc R U . . .
C16 C 1.070(2) 0.1384(9) 0.8686(7) 0.072(4) Uani 1 1 d . . . . .
C17 C 1.3983(16) 0.2510(8) 0.9959(6) 0.045(3) Uani 1 1 d . . . . .
C18 C 1.475(2) 0.2857(10) 1.0674(7) 0.066(4) Uani 1 1 d . . . . .
H18A H 1.601546 0.284739 1.067034 0.099 Uiso 1 1 calc R U . . .
H18B H 1.436749 0.249701 1.100462 0.099 Uiso 1 1 calc R U . . .
H18C H 1.436930 0.344767 1.079906 0.099 Uiso 1 1 calc R U . . .
C19 C 1.0600(16) 0.3889(7) 1.1173(6) 0.041(3) Uani 1 1 d . . . . .
S1A S 0.6871(5) 0.4044(2) 0.21741(17) 0.0513(8) Uani 1 1 d . . . . .
S2A S 0.3190(4) 0.6425(2) 0.42830(19) 0.0521(9) Uani 1 1 d . . . . .
S3A S 0.0374(6) 0.2872(2) 0.5280(2) 0.0741(12) Uani 1 1 d . . . . .
S4A S 0.5021(4) 0.09071(17) 0.34477(15) 0.0429(7) Uani 1 1 d . . . . .
O1A O 0.6599(12) 0.3522(5) 0.4937(5) 0.067(2) Uani 1 1 d . . . . .
H1A H 0.761997 0.354865 0.509762 0.100 Uiso 1 1 calc R U . . .
O2A O 0.6043(14) 0.2455(6) 0.5541(5) 0.080(3) Uani 1 1 d . . . . .
N1A N 0.6003(12) 0.4914(6) 0.2538(5) 0.042(2) Uani 1 1 d . . . . .
N2A N 0.6212(13) 0.3374(6) 0.2677(5) 0.043(2) Uani 1 1 d . . . . .
N3A N 0.4216(14) 0.6127(7) 0.3602(6) 0.046(3) Uani 1 1 d . . . . .
N4A N 0.2786(13) 0.5508(7) 0.4535(6) 0.051(3) Uani 1 1 d . . . . .
C1A C 0.5274(15) 0.3791(7) 0.3129(6) 0.037(3) Uani 1 1 d . . . . .
C1B C 0.4727(16) 0.2530(7) 0.3735(6) 0.038(3) Uani 1 1 d . . . . .
C2A C 0.5137(15) 0.4707(7) 0.3051(6) 0.040(3) Uani 1 1 d . . . . .
C3A C 0.4297(14) 0.5273(6) 0.3548(6) 0.031(2) Uani 1 1 d . U . . .
C4A C 0.3485(18) 0.4905(8) 0.4074(6) 0.042(3) Uani 1 1 d . . . . .
C5A C 0.3469(17) 0.3957(7) 0.4133(6) 0.044(3) Uani 1 1 d . . . . .
C6A C 0.4415(18) 0.3460(7) 0.3664(6) 0.045(3) Uani 1 1 d . . . . .
C7A C 0.2498(18) 0.3674(8) 0.4658(7) 0.051(3) Uani 1 1 d . . . . .
C8A C 0.112(2) 0.3113(7) 0.4531(7) 0.054(3) Uani 1 1 d . . . . .
C9A C 0.0308(16) 0.2787(9) 0.3874(6) 0.056(4) Uani 1 1 d . . . . .
H9AA H 0.082815 0.223724 0.370564 0.084 Uiso 1 1 calc R U . . .
H9AB H 0.048067 0.319873 0.355395 0.084 Uiso 1 1 calc R U . . .
H9AC H -0.092862 0.270443 0.392141 0.084 Uiso 1 1 calc R U . . .
C10A C 0.284(2) 0.3918(11) 0.5373(6) 0.066(4) Uani 1 1 d . . . . .
H10A H 0.370953 0.432209 0.554969 0.079 Uiso 1 1 calc R U . . .
C11A C 0.183(2) 0.3524(11) 0.5773(8) 0.076(5) Uani 1 1 d . . . . .
C12A C 0.193(3) 0.3508(13) 0.6534(8) 0.097(6) Uani 1 1 d . . . . .
H12D H 0.131912 0.400466 0.675702 0.145 Uiso 1 1 calc R U . . .
H12E H 0.313768 0.352968 0.669862 0.145 Uiso 1 1 calc R U . . .
H12F H 0.139174 0.297941 0.663897 0.145 Uiso 1 1 calc R U . . .
C13A C 0.5577(18) 0.2244(7) 0.4311(6) 0.047(3) Uani 1 1 d . . . . .
C14A C 0.5846(17) 0.1352(7) 0.4230(7) 0.050(3) Uani 1 1 d . . . . .
C15A C 0.6726(15) 0.0806(8) 0.4689(6) 0.041(3) Uani 1 1 d . . . . .
H15D H 0.590414 0.063203 0.500487 0.061 Uiso 1 1 calc R U . . .
H15E H 0.767665 0.112885 0.494442 0.061 Uiso 1 1 calc R U . . .
H15F H 0.718000 0.029498 0.442188 0.061 Uiso 1 1 calc R U . . .
C16A C 0.5954(17) 0.2745(9) 0.4970(7) 0.059(3) Uani 1 1 d . . . . .
C17A C 0.4272(15) 0.1907(6) 0.3225(6) 0.038(3) Uani 1 1 d . . . . .
C18A C 0.339(2) 0.1885(8) 0.2555(6) 0.053(4) Uani 1 1 d . . . . .
H18D H 0.409356 0.157368 0.221036 0.080 Uiso 1 1 calc R U . . .
H18E H 0.320618 0.247258 0.245243 0.080 Uiso 1 1 calc R U . . .
H18F H 0.227106 0.159472 0.255444 0.080 Uiso 1 1 calc R U . . .
S1B S -0.1653(4) 0.4954(2) 0.42581(18) 0.0496(9) Uani 1 1 d . . . . .
S2B S 0.1798(4) 0.66545(19) 0.21026(16) 0.0482(8) Uani 1 1 d . . . . .
S3B S 0.0038(4) 1.02188(16) 0.34692(15) 0.0425(7) Uani 1 1 d . . . . .
S4B S -0.5009(4) 0.8690(2) 0.51487(17) 0.0551(8) Uani 1 1 d . . . . .
O1B O 0.0685(11) 0.7363(6) 0.5309(4) 0.058(2) Uani 1 1 d . . . . .
O2B O -0.0716(19) 0.7396(11) 0.6263(5) 0.125(6) Uani 1 1 d . . . . .
H2B H 0.006316 0.705567 0.635914 0.187 Uiso 1 1 calc R U . . .
N1B N -0.0662(13) 0.5030(6) 0.3558(5) 0.039(2) Uani 1 1 d . . . . .
N2B N -0.2111(13) 0.5954(6) 0.4509(5) 0.039(2) Uani 1 1 d . . . . .
N3B N 0.0951(15) 0.5917(6) 0.2481(5) 0.046(2) Uani 1 1 d . . . . .
N4B N 0.1155(13) 0.7487(6) 0.2590(5) 0.042(2) Uani 1 1 d . . . . .
C1 C -0.2480(16) 0.7825(7) 0.4603(6) 0.040(3) Uani 1 1 d . . . . .
C1D C -0.1439(13) 0.6392(8) 0.4016(7) 0.040(3) Uani 1 1 d . . . . .
C2B C -0.0700(18) 0.5876(8) 0.3504(7) 0.043(3) Uani 1 1 d . . . . .
C3B C 0.0139(13) 0.6278(6) 0.2987(5) 0.029(2) Uani 1 1 d . U . . .
C4B C 0.0179(16) 0.7185(7) 0.3074(6) 0.040(3) Uani 1 1 d . . . . .
C5B C -0.0616(17) 0.7730(7) 0.3626(6) 0.043(3) Uani 1 1 d . . . . .
C6B C -0.1480(16) 0.7326(7) 0.4099(6) 0.035(3) Uani 1 1 d . . . . .
C7B C -0.0337(16) 0.8662(6) 0.3696(6) 0.035(3) Uani 1 1 d . . . . .
C8B C -0.0696(16) 0.9214(7) 0.3218(6) 0.042(3) Uani 1 1 d . . . . .
C9B C -0.1712(15) 0.9012(8) 0.2565(5) 0.039(3) Uani 1 1 d . . . . .
H9BA H -0.182375 0.838825 0.245177 0.059 Uiso 1 1 calc R U . . .
H9BB H -0.112149 0.924755 0.220542 0.059 Uiso 1 1 calc R U . . .
H9BC H -0.285948 0.926579 0.260746 0.059 Uiso 1 1 calc R U . . .
C10B C 0.0595(15) 0.9114(7) 0.4295(6) 0.037(3) Uani 1 1 d . . . . .
H10B H 0.095554 0.884463 0.467749 0.045 Uiso 1 1 calc R U . . .
C11B C 0.0891(17) 0.9956(7) 0.4250(7) 0.044(3) Uani 1 1 d . . . . .
C12B C 0.1636(19) 1.0621(8) 0.4761(7) 0.050(3) Uani 1 1 d . . . . .
H12G H 0.085200 1.073635 0.513289 0.075 Uiso 1 1 calc R U . . .
H12H H 0.181005 1.114632 0.455621 0.075 Uiso 1 1 calc R U . . .
H12I H 0.274583 1.042532 0.493708 0.075 Uiso 1 1 calc R U . . .
C13B C -0.2180(17) 0.7893(8) 0.5320(7) 0.051(3) Uani 1 1 d . . . . .
C14B C -0.344(2) 0.8367(9) 0.5681(7) 0.062(4) Uani 1 1 d . . . . .
C15B C -0.358(2) 0.8605(12) 0.6451(7) 0.085(5) Uani 1 1 d . . . . .
H15G H -0.457553 0.831359 0.660062 0.127 Uiso 1 1 calc R U . . .
H15H H -0.371032 0.922689 0.655586 0.127 Uiso 1 1 calc R U . . .
H15I H -0.252658 0.842594 0.668536 0.127 Uiso 1 1 calc R U . . .
C16B C -0.059(2) 0.7548(8) 0.5634(5) 0.060(3) Uani 1 1 d . . . . .
C17B C -0.3968(16) 0.8248(7) 0.4440(6) 0.043(3) Uani 1 1 d . . . . .
C18B C -0.4849(16) 0.8353(8) 0.3763(6) 0.047(3) Uani 1 1 d . . . . .
H18G H -0.455806 0.891662 0.363833 0.070 Uiso 1 1 calc R U . . .
H18H H -0.609931 0.830769 0.379534 0.070 Uiso 1 1 calc R U . . .
H18I H -0.445996 0.790327 0.341696 0.070 Uiso 1 1 calc R U . . .
S1C S 0.3029(4) 0.90408(19) 0.21983(16) 0.0461(8) Uani 1 1 d . . . . .
S2C S 0.6695(4) 1.0729(2) 0.00712(18) 0.0490(8) Uani 1 1 d . . . . .
S3C S 0.9397(6) 0.6839(2) -0.0948(2) 0.0722(12) Uani 1 1 d . . . . .
S4C S 0.4894(4) 0.54847(17) 0.09356(15) 0.0430(7) Uani 1 1 d . . . . .
O1C O 0.3199(15) 0.7585(6) -0.0551(5) 0.073(3) Uani 1 1 d . . . . .
H1C H 0.317204 0.772158 -0.094487 0.110 Uiso 1 1 calc R U . . .
O2C O 0.3785(15) 0.6322(6) -0.1125(5) 0.078(3) Uani 1 1 d . . . . .
N1C N 0.3894(13) 0.9830(6) 0.1859(5) 0.040(2) Uani 1 1 d . . . . .
N2C N 0.3689(13) 0.8210(6) 0.1698(5) 0.044(2) Uani 1 1 d . . . . .
N3C N 0.5745(14) 1.0666(6) 0.0759(6) 0.046(3) Uani 1 1 d . . . . .
N4C N 0.7069(14) 0.9711(7) -0.0171(6) 0.052(3) Uani 1 1 d . . . . .
C1C C 0.4644(16) 0.8504(7) 0.1235(6) 0.038(2) Uani 1 1 d . . . . .
C2C C 0.4756(18) 0.9437(7) 0.1303(6) 0.043(3) Uani 1 1 d . . . . .
C3C C 0.5574(16) 0.9826(7) 0.0823(6) 0.038(3) Uani 1 1 d . . . . .
C4C C 0.6333(16) 0.9275(7) 0.0292(6) 0.034(3) Uani 1 1 d . . . . .
C5C C 0.6377(16) 0.8322(8) 0.0254(6) 0.044(3) Uani 1 1 d . . . . .
C6C C 0.5467(15) 0.7976(6) 0.0720(6) 0.038(3) Uani 1 1 d . . . . .
C7C C 0.7338(18) 0.7844(8) -0.0313(6) 0.047(3) Uani 1 1 d . . . . .
C8C C 0.874(2) 0.7328(8) -0.0181(7) 0.058(4) Uani 1 1 d . . . . .
C9C C 0.9554(19) 0.7276(13) 0.0503(9) 0.085(5) Uani 1 1 d . . . . .
H9CA H 0.891862 0.686157 0.072557 0.128 Uiso 1 1 calc R U . . .
H9CB H 0.952331 0.784144 0.077496 0.128 Uiso 1 1 calc R U . . .
H9CC H 1.075237 0.709167 0.045985 0.128 Uiso 1 1 calc R U . . .
C10C C 0.684(2) 0.7871(11) -0.1013(7) 0.075(5) Uani 1 1 d . . . . .
H10C H 0.594075 0.820722 -0.117961 0.090 Uiso 1 1 calc R U . . .
C11C C 0.793(3) 0.7302(11) -0.1415(8) 0.094(6) Uani 1 1 d . . . . .
C12C C 0.797(3) 0.7018(17) -0.2208(9) 0.132(9) Uani 1 1 d . . . . .
H12J H 0.911550 0.680274 -0.232161 0.198 Uiso 1 1 calc R U . . .
H12K H 0.770168 0.751220 -0.244740 0.198 Uiso 1 1 calc R U . . .
H12L H 0.710902 0.656502 -0.234402 0.198 Uiso 1 1 calc R U . . .
C13C C 0.4324(16) 0.6517(7) 0.0068(6) 0.043(3) Uani 1 1 d . . . . .
C14C C 0.4067(15) 0.5677(7) 0.0152(6) 0.037(3) Uani 1 1 d . U . . .
C15C C 0.3192(19) 0.4960(8) -0.0302(7) 0.053(4) Uani 1 1 d . . . . .
H15J H 0.255000 0.519119 -0.067247 0.080 Uiso 1 1 calc R U . . .
H15K H 0.239555 0.466465 -0.004193 0.080 Uiso 1 1 calc R U . . .
H15L H 0.405775 0.455486 -0.048960 0.080 Uiso 1 1 calc R U . . .
C16C C 0.378(2) 0.6792(8) -0.0561(9) 0.078(4) Uani 1 1 d . . . . .
C17C C 0.5587(15) 0.6555(6) 0.1165(6) 0.034(2) Uani 1 1 d . . . . .
C18C C 0.6510(18) 0.6783(8) 0.1841(6) 0.046(3) Uani 1 1 d . . . . .
H18J H 0.707406 0.734274 0.185668 0.069 Uiso 1 1 calc R U . . .
H18K H 0.737847 0.634669 0.190967 0.069 Uiso 1 1 calc R U . . .
H18L H 0.568033 0.680779 0.219852 0.069 Uiso 1 1 calc R U . . .
C021 C 0.5165(15) 0.7004(7) 0.0645(6) 0.034(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.639(14) . ?
S1 N2 1.604(12) . ?
S2 N3 1.625(12) . ?
S2 N4 1.620(9) . ?
S3 C11 1.732(13) . ?
S3 C19 1.666(11) . ?
S4 C14 1.698(19) . ?
S4 C17 1.721(12) . ?
O1 C16 1.242(18) . ?
O2 H2 0.8400 . ?
O2 C16 1.281(18) . ?
N1 C2 1.343(15) . ?
N2 C4 1.364(16) . ?
N3 C3 1.363(16) . ?
N4 C1E 1.405(15) . ?
C1E C3 1.367(15) . ?
C1E C5 1.476(14) . ?
C2 C3 1.40(2) . ?
C2 C4 1.415(17) . ?
C4 C6 1.446(15) . ?
C5 C6 1.366(17) . ?
C5 C7 1.490(15) . ?
C6 C8 1.532(14) . ?
C7 C10 1.456(16) . ?
C7 C19 1.381(17) . ?
C8 C13 1.370(18) . ?
C8 C17 1.413(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C19 1.553(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.333(16) . ?
C11 C12 1.494(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.40(2) . ?
C13 C16 1.485(18) . ?
C14 C15 1.55(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.551(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S1A N1A 1.626(11) . ?
S1A N2A 1.643(9) . ?
S2A N3A 1.622(12) . ?
S2A N4A 1.623(10) . ?
S3A C8A 1.711(14) . ?
S3A C11A 1.710(18) . ?
S4A C14A 1.719(15) . ?
S4A C17A 1.780(11) . ?
O1A H1A 0.8400 . ?
O1A C16A 1.331(14) . ?
O2A C16A 1.279(15) . ?
N1A C2A 1.324(14) . ?
N2A C1A 1.296(15) . ?
N3A C3A 1.334(14) . ?
N4A C4A 1.363(17) . ?
C1A C2A 1.472(14) . ?
C1A C6A 1.435(16) . ?
C1B C6A 1.507(15) . ?
C1B C13A 1.419(17) . ?
C1B C17A 1.351(16) . ?
C2A C3A 1.425(17) . ?
C3A C4A 1.432(17) . ?
C4A C5A 1.511(16) . ?
C5A C6A 1.379(16) . ?
C5A C7A 1.434(18) . ?
C7A C8A 1.38(2) . ?
C7A C10A 1.438(19) . ?
C8A C9A 1.456(18) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.35(2) . ?
C11A C12A 1.52(2) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C14A 1.408(16) . ?
C13A C16A 1.458(18) . ?
C14A C15A 1.478(16) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A C18A 1.469(17) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
S1B N1B 1.642(11) . ?
S1B N2B 1.631(11) . ?
S2B N3B 1.618(10) . ?
S2B N4B 1.619(9) . ?
S3B C8B 1.685(12) . ?
S3B C11B 1.760(14) . ?
S4B C14B 1.699(15) . ?
S4B C17B 1.728(12) . ?
O1B C16B 1.223(16) . ?
O2B H2B 0.8400 . ?
O2B C16B 1.313(14) . ?
N1B C2B 1.348(15) . ?
N2B C1D 1.391(14) . ?
N3B C3B 1.284(14) . ?
N4B C4B 1.386(15) . ?
C1 C6B 1.448(17) . ?
C1 C13B 1.426(18) . ?
C1 C17B 1.380(18) . ?
C1D C2B 1.369(18) . ?
C1D C6B 1.457(16) . ?
C2B C3B 1.455(16) . ?
C3B C4B 1.414(14) . ?
C4B C5B 1.464(17) . ?
C5B C6B 1.399(16) . ?
C5B C7B 1.469(14) . ?
C7B C8B 1.390(16) . ?
C7B C10B 1.467(15) . ?
C8B C9B 1.487(17) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.359(15) . ?
C11B C12B 1.461(17) . ?
C12B H12G 0.9800 . ?
C12B H12H 0.9800 . ?
C12B H12I 0.9800 . ?
C13B C14B 1.399(19) . ?
C13B C16B 1.492(19) . ?
C14B C15B 1.539(19) . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C17B C18B 1.511(17) . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
S1C N1C 1.646(10) . ?
S1C N2C 1.636(11) . ?
S2C N3C 1.601(11) . ?
S2C N4C 1.641(11) . ?
S3C C8C 1.718(15) . ?
S3C C11C 1.66(2) . ?
S4C C14C 1.723(11) . ?
S4C C17C 1.763(11) . ?
O1C H1C 0.8400 . ?
O1C C16C 1.324(15) . ?
O2C C16C 1.264(17) . ?
N1C C2C 1.397(15) . ?
N2C C1C 1.338(14) . ?
N3C C3C 1.351(14) . ?
N4C C4C 1.364(15) . ?
C1C C2C 1.458(15) . ?
C1C C6C 1.411(16) . ?
C2C C3C 1.378(16) . ?
C3C C4C 1.428(18) . ?
C4C C5C 1.492(16) . ?
C5C C6C 1.360(16) . ?
C5C C7C 1.503(18) . ?
C6C C021 1.533(13) . ?
C7C C8C 1.396(19) . ?
C7C C10C 1.43(2) . ?
C8C C9C 1.49(2) . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.43(2) . ?
C11C C12C 1.59(2) . ?
C12C H12J 0.9800 . ?
C12C H12K 0.9800 . ?
C12C H12L 0.9800 . ?
C13C C14C 1.368(14) . ?
C13C C16C 1.42(2) . ?
C13C C021 1.427(16) . ?
C14C C15C 1.493(16) . ?
C15C H15J 0.9800 . ?
C15C H15K 0.9800 . ?
C15C H15L 0.9800 . ?
C17C C18C 1.496(17) . ?
C17C C021 1.356(15) . ?
C18C H18J 0.9800 . ?
C18C H18K 0.9800 . ?
C18C H18L 0.9800 . ?

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
N2 S1 N1 99.7(6) . . ?
N4 S2 N3 100.8(5) . . ?
C19 S3 C11 92.8(6) . . ?
C14 S4 C17 92.7(7) . . ?
C16 O2 H2 109.5 . . ?
C2 N1 S1 106.7(10) . . ?
C4 N2 S1 107.2(9) . . ?
C3 N3 S2 106.0(8) . . ?
C1E N4 S2 104.8(7) . . ?
N4 C1E C5 119.6(10) . . ?
C3 C1E N4 113.7(10) . . ?
C3 C1E C5 126.3(12) . . ?
N1 C2 C3 129.0(12) . . ?
N1 C2 C4 113.5(13) . . ?
C3 C2 C4 117.3(11) . . ?
N3 C3 C1E 114.6(12) . . ?
N3 C3 C2 127.2(11) . . ?
C1E C3 C2 118.1(11) . . ?
N2 C4 C2 112.8(12) . . ?
N2 C4 C6 123.6(12) . . ?
C2 C4 C6 123.6(11) . . ?
C1E C5 C7 120.2(11) . . ?
C6 C5 C1E 114.6(10) . . ?
C6 C5 C7 125.2(10) . . ?
C4 C6 C8 119.8(11) . . ?
C5 C6 C4 119.3(10) . . ?
C5 C6 C8 120.8(9) . . ?
C10 C7 C5 119.1(10) . . ?
C19 C7 C5 129.9(11) . . ?
C19 C7 C10 110.6(10) . . ?
C13 C8 C6 127.1(10) . . ?
C13 C8 C17 115.0(11) . . ?
C17 C8 C6 117.1(10) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C9 H9A 109.5 . . ?
C19 C9 H9B 109.5 . . ?
C19 C9 H9C 109.5 . . ?
C7 C10 H10 123.6 . . ?
C11 C10 C7 112.9(11) . . ?
C11 C10 H10 123.6 . . ?
C10 C11 S3 111.2(9) . . ?
C10 C11 C12 127.1(12) . . ?
C12 C11 S3 121.7(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 C14 111.1(13) . . ?
C8 C13 C16 128.2(13) . . ?
C14 C13 C16 120.5(14) . . ?
C13 C14 S4 112.2(12) . . ?
C13 C14 C15 130.1(16) . . ?
C15 C14 S4 117.4(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 O2 124.2(13) . . ?
O1 C16 C13 113.0(13) . . ?
O2 C16 C13 122.3(16) . . ?
C8 C17 S4 109.0(9) . . ?
C8 C17 C18 131.4(11) . . ?
C18 C17 S4 119.7(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 S3 112.5(9) . . ?
C7 C19 C9 124.3(10) . . ?
C9 C19 S3 123.1(9) . . ?
N1A S1A N2A 98.6(5) . . ?
N3A S2A N4A 101.3(6) . . ?
C11A S3A C8A 94.4(7) . . ?
C14A S4A C17A 93.5(5) . . ?
C16A O1A H1A 109.5 . . ?
C2A N1A S1A 107.7(7) . . ?
C1A N2A S1A 108.6(8) . . ?
C3A N3A S2A 105.9(9) . . ?
C4A N4A S2A 105.8(9) . . ?
N2A C1A C2A 112.4(10) . . ?
N2A C1A C6A 127.7(10) . . ?
C6A C1A C2A 119.9(10) . . ?
C13A C1B C6A 123.8(10) . . ?
C17A C1B C6A 120.7(10) . . ?
C17A C1B C13A 115.5(11) . . ?
N1A C2A C1A 112.8(11) . . ?
N1A C2A C3A 127.4(10) . . ?
C3A C2A C1A 119.5(10) . . ?
N3A C3A C2A 127.9(11) . . ?
N3A C3A C4A 114.4(11) . . ?
C2A C3A C4A 117.6(10) . . ?
N4A C4A C3A 112.6(11) . . ?
N4A C4A C5A 123.4(11) . . ?
C3A C4A C5A 124.0(12) . . ?
C6A C5A C4A 114.8(11) . . ?
C6A C5A C7A 127.5(11) . . ?
C7A C5A C4A 117.8(10) . . ?
C1A C6A C1B 116.2(11) . . ?
C5A C6A C1A 123.8(10) . . ?
C5A C6A C1B 119.8(10) . . ?
C5A C7A C10A 125.1(13) . . ?
C8A C7A C5A 123.2(13) . . ?
C8A C7A C10A 111.7(13) . . ?
C7A C8A S3A 109.8(11) . . ?
C7A C8A C9A 127.3(13) . . ?
C9A C8A S3A 122.9(10) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 122.8 . . ?
C11A C10A C7A 114.4(15) . . ?
C11A C10A H10A 122.8 . . ?
C10A C11A S3A 109.6(12) . . ?
C10A C11A C12A 130.7(17) . . ?
C12A C11A S3A 119.3(13) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C1B C13A C16A 127.1(12) . . ?
C14A C13A C1B 112.8(11) . . ?
C14A C13A C16A 119.5(11) . . ?
C13A C14A S4A 109.6(9) . . ?
C13A C14A C15A 130.2(13) . . ?
C15A C14A S4A 120.1(9) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O1A C16A C13A 114.2(10) . . ?
O2A C16A O1A 118.3(12) . . ?
O2A C16A C13A 126.0(11) . . ?
C1B C17A S4A 108.5(9) . . ?
C1B C17A C18A 135.1(11) . . ?
C18A C17A S4A 116.3(8) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N2B S1B N1B 101.9(5) . . ?
N3B S2B N4B 98.6(5) . . ?
C8B S3B C11B 93.0(6) . . ?
C14B S4B C17B 92.2(7) . . ?
C16B O2B H2B 109.5 . . ?
C2B N1B S1B 103.8(10) . . ?
C1D N2B S1B 103.6(9) . . ?
C3B N3B S2B 108.7(7) . . ?
C4B N4B S2B 106.8(8) . . ?
C13B C1 C6B 126.1(11) . . ?
C17B C1 C6B 122.8(11) . . ?
C17B C1 C13B 110.9(12) . . ?
N2B C1D C6B 119.6(12) . . ?
C2B C1D N2B 114.2(11) . . ?
C2B C1D C6B 126.1(10) . . ?
N1B C2B C1D 116.4(12) . . ?
N1B C2B C3B 124.9(12) . . ?
C1D C2B C3B 118.4(11) . . ?
N3B C3B C2B 128.3(10) . . ?
N3B C3B C4B 115.1(10) . . ?
C4B C3B C2B 116.4(11) . . ?
N4B C4B C3B 110.8(11) . . ?
N4B C4B C5B 124.5(10) . . ?
C3B C4B C5B 124.6(10) . . ?
C4B C5B C7B 119.1(10) . . ?
C6B C5B C4B 117.8(10) . . ?
C6B C5B C7B 122.9(11) . . ?
C1 C6B C1D 122.8(10) . . ?
C5B C6B C1 120.3(9) . . ?
C5B C6B C1D 116.6(10) . . ?
C8B C7B C5B 128.0(10) . . ?
C8B C7B C10B 110.7(9) . . ?
C10B C7B C5B 121.0(10) . . ?
C7B C8B S3B 112.8(9) . . ?
C7B C8B C9B 126.8(10) . . ?
C9B C8B S3B 120.3(9) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10B 123.2 . . ?
C11B C10B C7B 113.5(10) . . ?
C11B C10B H10B 123.2 . . ?
C10B C11B S3B 110.1(9) . . ?
C10B C11B C12B 129.2(12) . . ?
C12B C11B S3B 120.5(9) . . ?
C11B C12B H12G 109.5 . . ?
C11B C12B H12H 109.5 . . ?
C11B C12B H12I 109.5 . . ?
H12G C12B H12H 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
C1 C13B C16B 121.9(12) . . ?
C14B C13B C1 113.2(12) . . ?
C14B C13B C16B 124.7(13) . . ?
C13B C14B S4B 111.2(10) . . ?
C13B C14B C15B 129.7(14) . . ?
C15B C14B S4B 119.2(11) . . ?
C14B C15B H15G 109.5 . . ?
C14B C15B H15H 109.5 . . ?
C14B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
O1B C16B O2B 122.9(14) . . ?
O1B C16B C13B 121.8(10) . . ?
O2B C16B C13B 115.0(13) . . ?
C1 C17B S4B 112.4(10) . . ?
C1 C17B C18B 131.4(11) . . ?
C18B C17B S4B 116.1(9) . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2C S1C N1C 101.0(5) . . ?
N3C S2C N4C 100.4(6) . . ?
C11C S3C C8C 95.5(7) . . ?
C14C S4C C17C 93.3(5) . . ?
C16C O1C H1C 109.5 . . ?
C2C N1C S1C 105.4(7) . . ?
C1C N2C S1C 107.4(7) . . ?
C3C N3C S2C 107.6(9) . . ?
C4C N4C S2C 105.8(9) . . ?
N2C C1C C2C 113.7(10) . . ?
N2C C1C C6C 124.2(10) . . ?
C6C C1C C2C 122.1(10) . . ?
N1C C2C C1C 112.4(10) . . ?
C3C C2C N1C 127.9(11) . . ?
C3C C2C C1C 119.6(11) . . ?
N3C C3C C2C 130.0(13) . . ?
N3C C3C C4C 113.0(10) . . ?
C2C C3C C4C 117.0(10) . . ?
N4C C4C C3C 113.1(10) . . ?
N4C C4C C5C 123.0(11) . . ?
C3C C4C C5C 123.8(10) . . ?
C4C C5C C7C 116.8(10) . . ?
C6C C5C C4C 116.1(11) . . ?
C6C C5C C7C 127.0(11) . . ?
C1C C6C C021 119.0(9) . . ?
C5C C6C C1C 121.0(10) . . ?
C5C C6C C021 119.7(11) . . ?
C8C C7C C5C 121.0(11) . . ?
C8C C7C C10C 116.5(12) . . ?
C10C C7C C5C 122.4(12) . . ?
C7C C8C S3C 107.3(9) . . ?
C7C C8C C9C 124.7(13) . . ?
C9C C8C S3C 127.9(12) . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C10C H10C 126.0 . . ?
C11C C10C C7C 108.0(15) . . ?
C11C C10C H10C 126.0 . . ?
C10C C11C S3C 112.5(12) . . ?
C10C C11C C12C 132(2) . . ?
C12C C11C S3C 115.2(15) . . ?
C11C C12C H12J 109.5 . . ?
C11C C12C H12K 109.5 . . ?
C11C C12C H12L 109.5 . . ?
H12J C12C H12K 109.5 . . ?
H12J C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
C14C C13C C16C 118.4(12) . . ?
C14C C13C C021 113.1(10) . . ?
C16C C13C C021 128.4(10) . . ?
C13C C14C S4C 110.2(9) . . ?
C13C C14C C15C 131.0(11) . . ?
C15C C14C S4C 118.8(9) . . ?
C14C C15C H15J 109.5 . . ?
C14C C15C H15K 109.5 . . ?
C14C C15C H15L 109.5 . . ?
H15J C15C H15K 109.5 . . ?
H15J C15C H15L 109.5 . . ?
H15K C15C H15L 109.5 . . ?
O1C C16C C13C 117.8(13) . . ?
O2C C16C O1C 118.1(15) . . ?
O2C C16C C13C 124.0(12) . . ?
C18C C17C S4C 118.0(7) . . ?
C021 C17C S4C 108.4(8) . . ?
C021 C17C C18C 133.5(10) . . ?
C17C C18C H18J 109.5 . . ?
C17C C18C H18K 109.5 . . ?
C17C C18C H18L 109.5 . . ?
H18J C18C H18K 109.5 . . ?
H18J C18C H18L 109.5 . . ?
H18K C18C H18L 109.5 . . ?
C13C C021 C6C 124.5(9) . . ?
C17C C021 C6C 120.4(10) . . ?
C17C C021 C13C 114.9(9) . . ?

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 N1 C2 C3 176.1(13) . . . . ?
S1 N1 C2 C4 0.3(15) . . . . ?
S1 N2 C4 C2 1.4(14) . . . . ?
S1 N2 C4 C6 -177.5(10) . . . . ?
S2 N3 C3 C1E 3.5(14) . . . . ?
S2 N3 C3 C2 -172.6(12) . . . . ?
S2 N4 C1E C3 2.6(12) . . . . ?
S2 N4 C1E C5 176.4(8) . . . . ?
N1 S1 N2 C4 -1.1(10) . . . . ?
N1 C2 C3 N3 3(2) . . . . ?
N1 C2 C3 C1E -172.5(13) . . . . ?
N1 C2 C4 N2 -1.1(17) . . . . ?
N1 C2 C4 C6 177.7(12) . . . . ?
N2 S1 N1 C2 0.5(11) . . . . ?
N2 C4 C6 C5 170.3(12) . . . . ?
N2 C4 C6 C8 -6.2(18) . . . . ?
N3 S2 N4 C1E -0.5(9) . . . . ?
N4 S2 N3 C3 -1.7(10) . . . . ?
N4 C1E C3 N3 -4.1(16) . . . . ?
N4 C1E C3 C2 172.3(11) . . . . ?
N4 C1E C5 C6 -178.7(10) . . . . ?
N4 C1E C5 C7 0.3(16) . . . . ?
C1E C5 C6 C4 9.7(15) . . . . ?
C1E C5 C6 C8 -173.8(10) . . . . ?
C1E C5 C7 C10 -117.7(12) . . . . ?
C1E C5 C7 C19 54.9(19) . . . . ?
C2 C4 C6 C5 -8.4(18) . . . . ?
C2 C4 C6 C8 175.1(12) . . . . ?
C3 C1E C5 C6 -5.6(17) . . . . ?
C3 C1E C5 C7 173.3(12) . . . . ?
C3 C2 C4 N2 -177.4(12) . . . . ?
C3 C2 C4 C6 1.4(19) . . . . ?
C4 C2 C3 N3 179.0(13) . . . . ?
C4 C2 C3 C1E 3.1(19) . . . . ?
C4 C6 C8 C13 58.0(17) . . . . ?
C4 C6 C8 C17 -111.5(12) . . . . ?
C5 C1E C3 N3 -177.5(11) . . . . ?
C5 C1E C3 C2 -1(2) . . . . ?
C5 C6 C8 C13 -118.5(14) . . . . ?
C5 C6 C8 C17 72.1(15) . . . . ?
C5 C7 C10 C11 174.3(11) . . . . ?
C5 C7 C19 S3 -173.4(11) . . . . ?
C5 C7 C19 C9 9(2) . . . . ?
C6 C5 C7 C10 61.1(17) . . . . ?
C6 C5 C7 C19 -126.3(15) . . . . ?
C6 C8 C13 C14 -172.6(13) . . . . ?
C6 C8 C13 C16 14(2) . . . . ?
C6 C8 C17 S4 172.8(8) . . . . ?
C6 C8 C17 C18 -8.5(19) . . . . ?
C7 C5 C6 C4 -169.1(11) . . . . ?
C7 C5 C6 C8 7.4(18) . . . . ?
C7 C10 C11 S3 -0.3(13) . . . . ?
C7 C10 C11 C12 177.2(13) . . . . ?
C8 C13 C14 S4 2.5(17) . . . . ?
C8 C13 C14 C15 177.5(19) . . . . ?
C8 C13 C16 O1 16(2) . . . . ?
C8 C13 C16 O2 -156.7(16) . . . . ?
C10 C7 C19 S3 -0.3(13) . . . . ?
C10 C7 C19 C9 -177.8(11) . . . . ?
C11 S3 C19 C7 0.1(10) . . . . ?
C11 S3 C19 C9 177.7(11) . . . . ?
C13 C8 C17 S4 2.0(14) . . . . ?
C13 C8 C17 C18 -179.3(14) . . . . ?
C14 S4 C17 C8 -0.4(11) . . . . ?
C14 S4 C17 C18 -179.3(12) . . . . ?
C14 C13 C16 O1 -157.6(14) . . . . ?
C14 C13 C16 O2 30(2) . . . . ?
C16 C13 C14 S4 176.9(12) . . . . ?
C16 C13 C14 C15 -8(3) . . . . ?
C17 S4 C14 C13 -1.2(13) . . . . ?
C17 S4 C14 C15 -176.8(15) . . . . ?
C17 C8 C13 C14 -2.9(17) . . . . ?
C17 C8 C13 C16 -176.8(14) . . . . ?
C19 S3 C11 C10 0.1(10) . . . . ?
C19 S3 C11 C12 -177.5(12) . . . . ?
C19 C7 C10 C11 0.4(15) . . . . ?
S1A N1A C2A C1A 1.3(11) . . . . ?
S1A N1A C2A C3A 174.1(9) . . . . ?
S1A N2A C1A C2A -0.9(12) . . . . ?
S1A N2A C1A C6A 179.1(11) . . . . ?
S2A N3A C3A C2A -177.0(10) . . . . ?
S2A N3A C3A C4A 0.5(12) . . . . ?
S2A N4A C4A C3A -0.1(13) . . . . ?
S2A N4A C4A C5A 177.3(10) . . . . ?
N1A S1A N2A C1A 1.5(9) . . . . ?
N1A C2A C3A N3A -0.4(19) . . . . ?
N1A C2A C3A C4A -177.8(11) . . . . ?
N2A S1A N1A C2A -1.6(8) . . . . ?
N2A C1A C2A N1A -0.3(14) . . . . ?
N2A C1A C2A C3A -173.7(10) . . . . ?
N2A C1A C6A C1B 4.1(19) . . . . ?
N2A C1A C6A C5A 178.6(13) . . . . ?
N3A S2A N4A C4A 0.4(10) . . . . ?
N3A C3A C4A N4A -0.3(15) . . . . ?
N3A C3A C4A C5A -177.7(11) . . . . ?
N4A S2A N3A C3A -0.5(9) . . . . ?
N4A C4A C5A C6A -172.6(12) . . . . ?
N4A C4A C5A C7A 7(2) . . . . ?
C1A C2A C3A N3A 172.0(11) . . . . ?
C1A C2A C3A C4A -5.5(15) . . . . ?
C1B C13A C14A S4A -0.4(14) . . . . ?
C1B C13A C14A C15A 177.5(12) . . . . ?
C1B C13A C16A O1A -45.3(18) . . . . ?
C1B C13A C16A O2A 149.3(14) . . . . ?
C2A C1A C6A C1B -175.9(10) . . . . ?
C2A C1A C6A C5A -1.4(19) . . . . ?
C2A C3A C4A N4A 177.5(10) . . . . ?
C2A C3A C4A C5A 0.1(17) . . . . ?
C3A C4A C5A C6A 4.5(18) . . . . ?
C3A C4A C5A C7A -175.6(12) . . . . ?
C4A C5A C6A C1A -3.7(18) . . . . ?
C4A C5A C6A C1B 170.6(11) . . . . ?
C4A C5A C7A C8A 118.5(14) . . . . ?
C4A C5A C7A C10A -62.8(19) . . . . ?
C5A C7A C8A S3A 176.1(10) . . . . ?
C5A C7A C8A C9A -7(2) . . . . ?
C5A C7A C10A C11A -175.6(15) . . . . ?
C6A C1A C2A N1A 179.7(11) . . . . ?
C6A C1A C2A C3A 6.3(16) . . . . ?
C6A C1B C13A C14A -174.6(12) . . . . ?
C6A C1B C13A C16A 14(2) . . . . ?
C6A C1B C17A S4A 174.2(10) . . . . ?
C6A C1B C17A C18A -4(2) . . . . ?
C6A C5A C7A C8A -62(2) . . . . ?
C6A C5A C7A C10A 117.1(17) . . . . ?
C7A C5A C6A C1A 176.4(13) . . . . ?
C7A C5A C6A C1B -9(2) . . . . ?
C7A C10A C11A S3A -2(2) . . . . ?
C7A C10A C11A C12A 170.7(18) . . . . ?
C8A S3A C11A C10A 0.4(15) . . . . ?
C8A S3A C11A C12A -173.3(15) . . . . ?
C8A C7A C10A C11A 3(2) . . . . ?
C10A C7A C8A S3A -2.8(15) . . . . ?
C10A C7A C8A C9A 174.5(14) . . . . ?
C11A S3A C8A C7A 1.4(12) . . . . ?
C11A S3A C8A C9A -175.9(13) . . . . ?
C13A C1B C6A C1A 115.6(13) . . . . ?
C13A C1B C6A C5A -59.1(18) . . . . ?
C13A C1B C17A S4A -2.8(13) . . . . ?
C13A C1B C17A C18A 179.3(14) . . . . ?
C14A S4A C17A C1B 2.1(9) . . . . ?
C14A S4A C17A C18A -179.5(10) . . . . ?
C14A C13A C16A O1A 143.9(12) . . . . ?
C14A C13A C16A O2A -21(2) . . . . ?
C16A C13A C14A S4A 171.6(9) . . . . ?
C16A C13A C14A C15A -10(2) . . . . ?
C17A S4A C14A C13A -0.9(10) . . . . ?
C17A S4A C14A C15A -179.1(10) . . . . ?
C17A C1B C6A C1A -61.1(16) . . . . ?
C17A C1B C6A C5A 124.2(13) . . . . ?
C17A C1B C13A C14A 2.2(16) . . . . ?
C17A C1B C13A C16A -169.1(12) . . . . ?
S1B N1B C2B C1D 2.0(13) . . . . ?
S1B N1B C2B C3B 175.1(10) . . . . ?
S1B N2B C1D C2B 1.6(12) . . . . ?
S1B N2B C1D C6B -175.0(9) . . . . ?
S2B N3B C3B C2B -174.5(10) . . . . ?
S2B N3B C3B C4B 0.6(12) . . . . ?
S2B N4B C4B C3B 1.9(11) . . . . ?
S2B N4B C4B C5B 178.5(9) . . . . ?
N1B S1B N2B C1D -0.3(8) . . . . ?
N1B C2B C3B N3B 5(2) . . . . ?
N1B C2B C3B C4B -170.5(11) . . . . ?
N2B S1B N1B C2B -0.9(9) . . . . ?
N2B C1D C2B N1B -2.5(16) . . . . ?
N2B C1D C2B C3B -176.0(10) . . . . ?
N2B C1D C6B C1 -12.3(17) . . . . ?
N2B C1D C6B C5B 173.1(11) . . . . ?
N3B S2B N4B C4B -1.4(9) . . . . ?
N3B C3B C4B N4B -1.7(14) . . . . ?
N3B C3B C4B C5B -178.3(11) . . . . ?
N4B S2B N3B C3B 0.5(9) . . . . ?
N4B C4B C5B C6B -176.3(11) . . . . ?
N4B C4B C5B C7B -2.0(17) . . . . ?
C1 C13B C14B S4B 2.3(14) . . . . ?
C1 C13B C14B C15B -178.6(15) . . . . ?
C1 C13B C16B O1B 16.1(19) . . . . ?
C1 C13B C16B O2B -158.6(14) . . . . ?
C1D C2B C3B N3B 177.5(12) . . . . ?
C1D C2B C3B C4B 2.4(16) . . . . ?
C2B C1D C6B C1 171.6(12) . . . . ?
C2B C1D C6B C5B -3.0(18) . . . . ?
C2B C3B C4B N4B 174.1(9) . . . . ?
C2B C3B C4B C5B -2.5(16) . . . . ?
C3B C4B C5B C6B -0.2(18) . . . . ?
C3B C4B C5B C7B 174.1(10) . . . . ?
C4B C5B C6B C1 -171.9(11) . . . . ?
C4B C5B C6B C1D 2.8(16) . . . . ?
C4B C5B C7B C8B 56.7(18) . . . . ?
C4B C5B C7B C10B -115.8(13) . . . . ?
C5B C7B C8B S3B -173.1(11) . . . . ?
C5B C7B C8B C9B 11(2) . . . . ?
C5B C7B C10B C11B 173.7(12) . . . . ?
C6B C1 C13B C14B -175.2(11) . . . . ?
C6B C1 C13B C16B 9.7(18) . . . . ?
C6B C1 C17B S4B 173.3(9) . . . . ?
C6B C1 C17B C18B -3.9(18) . . . . ?
C6B C1D C2B N1B 173.8(11) . . . . ?
C6B C1D C2B C3B 0.3(19) . . . . ?
C6B C5B C7B C8B -129.3(14) . . . . ?
C6B C5B C7B C10B 58.2(18) . . . . ?
C7B C5B C6B C1 14.0(18) . . . . ?
C7B C5B C6B C1D -171.3(11) . . . . ?
C7B C10B C11B S3B -0.1(14) . . . . ?
C7B C10B C11B C12B 174.1(13) . . . . ?
C8B S3B C11B C10B 0.1(10) . . . . ?
C8B S3B C11B C12B -174.7(11) . . . . ?
C8B C7B C10B C11B 0.1(15) . . . . ?
C10B C7B C8B S3B 0.0(13) . . . . ?
C10B C7B C8B C9B -175.9(11) . . . . ?
C11B S3B C8B C7B 0.0(10) . . . . ?
C11B S3B C8B C9B 176.2(10) . . . . ?
C13B C1 C6B C1D 66.9(17) . . . . ?
C13B C1 C6B C5B -118.7(13) . . . . ?
C13B C1 C17B S4B -1.8(12) . . . . ?
C13B C1 C17B C18B -179.0(12) . . . . ?
C14B S4B C17B C1 2.6(10) . . . . ?
C14B S4B C17B C18B -179.7(9) . . . . ?
C14B C13B C16B O1B -158.4(13) . . . . ?
C14B C13B C16B O2B 27(2) . . . . ?
C16B C13B C14B S4B 177.2(10) . . . . ?
C16B C13B C14B C15B -4(2) . . . . ?
C17B S4B C14B C13B -2.8(11) . . . . ?
C17B S4B C14B C15B 178.0(13) . . . . ?
C17B C1 C6B C1D -107.4(13) . . . . ?
C17B C1 C6B C5B 67.0(16) . . . . ?
C17B C1 C13B C14B -0.3(15) . . . . ?
C17B C1 C13B C16B -175.4(11) . . . . ?
S1C N1C C2C C1C -2.0(12) . . . . ?
S1C N1C C2C C3C 174.6(12) . . . . ?
S1C N2C C1C C2C -1.8(13) . . . . ?
S1C N2C C1C C6C 178.9(10) . . . . ?
S2C N3C C3C C2C -175.6(12) . . . . ?
S2C N3C C3C C4C 2.5(13) . . . . ?
S2C N4C C4C C3C -2.1(13) . . . . ?
S2C N4C C4C C5C 179.8(10) . . . . ?
S4C C17C C021 C6C 174.7(9) . . . . ?
S4C C17C C021 C13C -0.7(13) . . . . ?
N1C S1C N2C C1C 0.5(10) . . . . ?
N1C C2C C3C N3C -1(2) . . . . ?
N1C C2C C3C C4C -178.7(12) . . . . ?
N2C S1C N1C C2C 0.9(9) . . . . ?
N2C C1C C2C N1C 2.6(16) . . . . ?
N2C C1C C2C C3C -174.3(11) . . . . ?
N2C C1C C6C C5C 178.0(12) . . . . ?
N2C C1C C6C C021 4.4(18) . . . . ?
N3C S2C N4C C4C 3.2(10) . . . . ?
N3C C3C C4C N4C -0.2(16) . . . . ?
N3C C3C C4C C5C 177.9(11) . . . . ?
N4C S2C N3C C3C -3.4(10) . . . . ?
N4C C4C C5C C6C -174.8(12) . . . . ?
N4C C4C C5C C7C 2.0(18) . . . . ?
C1C C2C C3C N3C 175.7(13) . . . . ?
C1C C2C C3C C4C -2.3(18) . . . . ?
C1C C6C C021 C13C 115.4(13) . . . . ?
C1C C6C C021 C17C -59.5(16) . . . . ?
C2C C1C C6C C5C -1.3(18) . . . . ?
C2C C1C C6C C021 -174.9(11) . . . . ?
C2C C3C C4C N4C 178.1(11) . . . . ?
C2C C3C C4C C5C -3.8(18) . . . . ?
C3C C4C C5C C6C 7.4(18) . . . . ?
C3C C4C C5C C7C -175.8(12) . . . . ?
C4C C5C C6C C1C -4.5(17) . . . . ?
C4C C5C C6C C021 169.0(10) . . . . ?
C4C C5C C7C C8C 120.0(14) . . . . ?
C4C C5C C7C C10C -61.9(18) . . . . ?
C5C C6C C021 C13C -58.3(17) . . . . ?
C5C C6C C021 C17C 126.9(13) . . . . ?
C5C C7C C8C S3C 176.0(10) . . . . ?
C5C C7C C8C C9C -8(2) . . . . ?
C5C C7C C10C C11C -175.7(13) . . . . ?
C6C C1C C2C N1C -178.0(11) . . . . ?
C6C C1C C2C C3C 5.1(19) . . . . ?
C6C C5C C7C C8C -63.6(19) . . . . ?
C6C C5C C7C C10C 114.5(16) . . . . ?
C7C C5C C6C C1C 179.0(12) . . . . ?
C7C C5C C6C C021 -7.4(19) . . . . ?
C7C C10C C11C S3C -1.5(19) . . . . ?
C7C C10C C11C C12C 177(2) . . . . ?
C8C S3C C11C C10C 0.3(15) . . . . ?
C8C S3C C11C C12C -178.1(15) . . . . ?
C8C C7C C10C C11C 2(2) . . . . ?
C10C C7C C8C S3C -2.2(17) . . . . ?
C10C C7C C8C C9C 174.2(15) . . . . ?
C11C S3C C8C C7C 1.1(12) . . . . ?
C11C S3C C8C C9C -175.2(14) . . . . ?
C14C S4C C17C C18C -178.4(10) . . . . ?
C14C S4C C17C C021 0.1(9) . . . . ?
C14C C13C C16C O1C 146.3(14) . . . . ?
C14C C13C C16C O2C -32(2) . . . . ?
C14C C13C C021 C6C -174.0(11) . . . . ?
C14C C13C C021 C17C 1.1(16) . . . . ?
C16C C13C C14C S4C 177.9(10) . . . . ?
C16C C13C C14C C15C -4(2) . . . . ?
C16C C13C C021 C6C 7(2) . . . . ?
C16C C13C C021 C17C -177.6(13) . . . . ?
C17C S4C C14C C13C 0.5(10) . . . . ?
C17C S4C C14C C15C -178.1(11) . . . . ?
C18C C17C C021 C6C -7(2) . . . . ?
C18C C17C C021 C13C 177.6(13) . . . . ?
C021 C13C C14C S4C -1.0(14) . . . . ?
C021 C13C C14C C15C 177.4(13) . . . . ?
C021 C13C C16C O1C -35(2) . . . . ?
C021 C13C C16C O2C 146.1(15) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.029 0.054 0.719 639 191 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5933(17)
2 0.4067(17)

_exptl_crystal_recrystallization_method 'Vapour deposition'
