# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_123_sq
_audit_block_doi                 10.5517/ccdc.csd.cc26lmq5
_database_code_depnum_ccdc_archive 'CCDC 2043697'
loop_
_audit_author_name
_audit_author_address
'Weiguang Yang'
;Guangdong Medical University
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H21 N3 O2 S)'
_chemical_formula_sum            'C42 H42 N6 O4 S2'
_chemical_formula_weight         758.93
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.663(6)
_cell_length_b                   7.822(3)
_cell_length_c                   29.714(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90
_cell_volume                     4105(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.8299.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19436
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                3513
_reflns_number_total             7015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2679
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7(3)
 0.3(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Rotating group:
 N1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C48(H48), C49(H49), C56(H56), C15(H15), C29(H29), C40(H40), C42(H42),
 C45(H45), C14(H14), C20(H20), C21(H21), C24(H24), C4(H4), C22(H22), C10(H10),
 C50(H50), C54(H54), C39(H39), C43(H43), C44(H44), C46(H46)
3.d X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
3.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C51(H51A,H51B,H51C), C36(H36A,H36B,H36C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S2 S -1.12097(18) -0.6383(4) -0.32530(10) 0.0491(9) Uani 1 1 d . . . . .
S30 S -1.63520(19) -0.3565(5) -0.67652(12) 0.0561(10) Uani 1 1 d . . . . .
N16 N -1.5328(5) -0.6625(12) -0.4992(3) 0.044(2) Uani 1 1 d . . . . .
O6 O -1.0980(6) -0.8152(15) -0.3363(4) 0.083(4) Uani 1 1 d . . . . .
O28 O -1.0631(5) -0.5254(13) -0.3081(3) 0.067(3) Uani 1 1 d . . . . .
C7 C -1.4142(7) -0.7551(13) -0.4694(5) 0.040(3) Uani 1 1 d . . . . .
O33 O -1.6586(7) -0.1937(16) -0.6664(3) 0.090(4) Uani 1 1 d . . . . .
O19 O -1.6935(5) -0.4688(14) -0.6951(3) 0.080(3) Uani 1 1 d . . . . .
N32 N -1.2306(5) -0.3451(11) -0.5023(3) 0.046(2) Uani 1 1 d . . . . .
N18 N -1.5915(5) -0.4371(14) -0.6346(3) 0.046(2) Uani 1 1 d . . . . .
N3 N -1.1697(6) -0.5587(13) -0.3663(3) 0.053(3) Uani 1 1 d . . . . .
C8 C -1.4367(8) -0.7350(15) -0.5518(5) 0.040(3) Uani 1 1 d . . . . .
H8 H -1.387747 -0.773542 -0.557382 0.048 Uiso 1 1 calc R U . . .
C5 C -1.4620(7) -0.7186(16) -0.5077(4) 0.041(3) Uani 1 1 d . . . . .
N1 N -1.0904(6) -0.3232(16) -0.3786(4) 0.060(3) Uani 1 1 d . . . . .
H1A H -1.102040 -0.216414 -0.381869 0.072 Uiso 1 1 d R U . . .
H1B H -1.054887 -0.348436 -0.397527 0.072 Uiso 1 1 d R U . . .
N9 N -1.6668(6) -0.6794(17) -0.6234(4) 0.065(3) Uani 1 1 d . . . . .
H9A H -1.698267 -0.650765 -0.644124 0.078 Uiso 1 1 calc R U . . .
H9B H -1.673629 -0.772227 -0.608399 0.078 Uiso 1 1 calc R U . . .
C11 C -1.4833(7) -0.6948(17) -0.5872(4) 0.045(3) Uani 1 1 d . . . . .
C47 C -1.2041(7) -0.3625(15) -0.4231(4) 0.045(3) Uani 1 1 d . . . . .
C48 C -1.3226(9) -0.2576(14) -0.4498(5) 0.047(4) Uani 1 1 d . . . . .
H48 H -1.370711 -0.212768 -0.444859 0.057 Uiso 1 1 calc R U . . .
C49 C -1.4225(9) -0.2576(16) -0.5286(6) 0.056(4) Uani 1 1 d . . . . .
H49 H -1.443501 -0.291014 -0.501329 0.067 Uiso 1 1 calc R U . . .
C52 C -1.5801(7) -0.6242(16) -0.5337(4) 0.047(3) Uani 1 1 d . . . . .
C53 C -1.1508(7) -0.4187(17) -0.3862(4) 0.046(3) Uani 1 1 d . . . . .
C55 C -1.2976(7) -0.2820(18) -0.4926(5) 0.047(3) Uani 1 1 d . . . . .
C56 C -1.4684(9) -0.225(2) -0.5653(6) 0.066(5) Uani 1 1 d . . . . .
H56 H -1.520324 -0.241329 -0.562657 0.080 Uiso 1 1 calc R U . . .
C26 C -1.3033(10) -0.2736(18) -0.3663(5) 0.056(4) Uani 1 1 d . . . . .
C27 C -1.6085(6) -0.5815(16) -0.6145(4) 0.039(3) Uani 1 1 d . . . . .
C15 C -1.3848(12) -0.751(2) -0.7183(8) 0.088(6) Uani 1 1 d . . . . .
H15 H -1.363129 -0.765816 -0.746559 0.105 Uiso 1 1 calc R U . . .
C29 C -1.3163(8) -0.1868(19) -0.5718(4) 0.054(3) Uani 1 1 d . . . . .
H29 H -1.264038 -0.175423 -0.573696 0.065 Uiso 1 1 calc R U . . .
C34 C -1.2764(7) -0.2996(18) -0.4129(4) 0.046(3) Uani 1 1 d . . . . .
C35 C -1.5569(7) -0.6421(14) -0.5783(3) 0.041(3) Uani 1 1 d . . . . .
C37 C -1.4511(8) -0.7115(19) -0.6337(5) 0.050(3) Uani 1 1 d . . . . .
C38 C -1.1833(7) -0.3805(16) -0.4681(4) 0.048(3) Uani 1 1 d . . . . .
C40 C -1.4454(8) -0.8123(19) -0.4278(4) 0.060(4) Uani 1 1 d . . . . .
H40 H -1.497495 -0.827362 -0.425417 0.073 Uiso 1 1 calc R U . . .
C42 C -1.4896(9) -0.799(2) -0.6673(4) 0.058(3) Uani 1 1 d . . . . .
H42 H -1.537778 -0.842944 -0.661960 0.070 Uiso 1 1 calc R U . . .
C45 C -1.3795(8) -0.6419(17) -0.6424(4) 0.055(3) Uani 1 1 d . . . . .
H45 H -1.353499 -0.583970 -0.619842 0.065 Uiso 1 1 calc R U . . .
C12 C -1.3482(8) -0.2407(14) -0.5328(5) 0.041(4) Uani 1 1 d . . . . .
C14 C -1.4393(9) -0.1694(18) -0.6057(5) 0.069(4) Uani 1 1 d . . . . .
H14 H -1.470455 -0.146394 -0.630162 0.083 Uiso 1 1 calc R U . . .
C17 C -1.1599(10) -0.748(2) -0.2413(6) 0.075(6) Uani 1 1 d . . . . .
H17A H -1.137307 -0.854593 -0.249858 0.113 Uiso 1 1 calc R U . . .
H17B H -1.200602 -0.768753 -0.220579 0.113 Uiso 1 1 calc R U . . .
H17C H -1.122466 -0.676948 -0.227078 0.113 Uiso 1 1 calc R U . . .
C20 C -1.3606(9) -0.1488(17) -0.6083(4) 0.065(4) Uani 1 1 d . . . . .
H20 H -1.338418 -0.109618 -0.634790 0.078 Uiso 1 1 calc R U . . .
C21 C -1.4559(10) -0.821(2) -0.7083(5) 0.073(5) Uani 1 1 d . . . . .
H21 H -1.480961 -0.883987 -0.730267 0.088 Uiso 1 1 calc R U . . .
C24 C -1.4000(10) -0.8459(18) -0.3910(5) 0.068(4) Uani 1 1 d . . . . .
H24 H -1.421014 -0.883293 -0.364076 0.082 Uiso 1 1 calc R U . . .
C25 C -1.1911(8) -0.6559(18) -0.2837(4) 0.063(4) Uani 1 1 d . . . . .
H25A H -1.208796 -0.542787 -0.275540 0.076 Uiso 1 1 calc R U . . .
H25B H -1.233712 -0.719724 -0.295601 0.076 Uiso 1 1 calc R U . . .
C4 C -1.2649(10) -0.192(2) -0.3344(5) 0.071(4) Uani 1 1 d . . . . .
H4 H -1.216667 -0.151171 -0.340811 0.085 Uiso 1 1 calc R U . . .
C22 C -1.3339(8) -0.7398(18) -0.4696(6) 0.063(5) Uani 1 1 d . . . . .
H22 H -1.309891 -0.706703 -0.496106 0.076 Uiso 1 1 calc R U . . .
C10 C -1.3243(10) -0.823(2) -0.3950(5) 0.074(4) Uani 1 1 d . . . . .
H10 H -1.294238 -0.845159 -0.369920 0.088 Uiso 1 1 calc R U . . .
C23 C -1.5638(8) -0.341(2) -0.7164(4) 0.065(4) Uani 1 1 d . . . . .
H23A H -1.522805 -0.273169 -0.704037 0.078 Uiso 1 1 calc R U . . .
H23B H -1.544138 -0.454616 -0.722410 0.078 Uiso 1 1 calc R U . . .
C50 C -1.3475(9) -0.660(2) -0.6849(6) 0.083(5) Uani 1 1 d . . . . .
H50 H -1.300748 -0.610705 -0.690992 0.099 Uiso 1 1 calc R U . . .
C51 C -1.1077(7) -0.450(2) -0.4807(5) 0.078(5) Uani 1 1 d . . . . .
H51A H -1.111839 -0.571161 -0.485943 0.116 Uiso 1 1 calc R U . . .
H51B H -1.072472 -0.430061 -0.456679 0.116 Uiso 1 1 calc R U . . .
H51C H -1.090065 -0.395079 -0.507565 0.116 Uiso 1 1 calc R U . . .
C54 C -1.2906(9) -0.7719(19) -0.4324(6) 0.064(4) Uani 1 1 d . . . . .
H54 H -1.238330 -0.757786 -0.433296 0.076 Uiso 1 1 calc R U . . .
C36 C -1.6562(8) -0.555(3) -0.5204(5) 0.088(6) Uani 1 1 d . . . . .
H36A H -1.654996 -0.520628 -0.489422 0.132 Uiso 1 1 calc R U . . .
H36B H -1.693935 -0.642261 -0.524387 0.132 Uiso 1 1 calc R U . . .
H36C H -1.668430 -0.458418 -0.538935 0.132 Uiso 1 1 calc R U . . .
C39 C -1.3757(9) -0.341(2) -0.3553(5) 0.072(4) Uani 1 1 d . . . . .
H39 H -1.402635 -0.404953 -0.376346 0.086 Uiso 1 1 calc R U . . .
C41 C -1.5891(12) -0.263(2) -0.7596(6) 0.090(6) Uani 1 1 d . . . . .
H41A H -1.546738 -0.253443 -0.779719 0.135 Uiso 1 1 calc R U . . .
H41B H -1.609462 -0.151029 -0.753902 0.135 Uiso 1 1 calc R U . . .
H41C H -1.627376 -0.333299 -0.773085 0.135 Uiso 1 1 calc R U . . .
C43 C -1.2952(13) -0.165(3) -0.2914(5) 0.104(7) Uani 1 1 d . . . . .
H43 H -1.268826 -0.102822 -0.269913 0.125 Uiso 1 1 calc R U . . .
C44 C -1.4062(12) -0.311(3) -0.3126(7) 0.103(6) Uani 1 1 d . . . . .
H44 H -1.455271 -0.345170 -0.305588 0.123 Uiso 1 1 calc R U . . .
C46 C -1.3632(14) -0.233(3) -0.2823(9) 0.107(9) Uani 1 1 d . . . . .
H46 H -1.381319 -0.224087 -0.252981 0.128 Uiso 1 1 calc R 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
S2 O6 1.479(11) . ?
S2 O28 1.444(9) . ?
S2 N3 1.616(10) . ?
S2 C25 1.754(14) . ?
S30 O33 1.373(12) . ?
S30 O19 1.462(10) . ?
S30 N18 1.594(9) . ?
S30 C23 1.734(13) . ?
N16 C5 1.351(15) . ?
N16 C52 1.357(14) . ?
C7 C5 1.446(19) . ?
C7 C40 1.424(19) . ?
C7 C22 1.424(19) . ?
N32 C55 1.315(16) . ?
N32 C38 1.343(13) . ?
N18 C27 1.313(15) . ?
N3 C53 1.288(15) . ?
C8 H8 0.9300 . ?
C8 C5 1.390(19) . ?
C8 C11 1.373(17) . ?
N1 H1A 0.8657 . ?
N1 H1B 0.8650 . ?
N1 C53 1.321(16) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N9 C27 1.310(15) . ?
C11 C35 1.388(16) . ?
C11 C37 1.501(19) . ?
C47 C53 1.512(16) . ?
C47 C34 1.403(16) . ?
C47 C38 1.394(16) . ?
C48 H48 0.9300 . ?
C48 C55 1.36(2) . ?
C48 C34 1.406(18) . ?
C49 H49 0.9300 . ?
C49 C56 1.38(2) . ?
C49 C12 1.324(19) . ?
C52 C35 1.392(16) . ?
C52 C36 1.502(18) . ?
C55 C12 1.528(18) . ?
C56 H56 0.9300 . ?
C56 C14 1.38(2) . ?
C26 C34 1.476(19) . ?
C26 C4 1.33(2) . ?
C26 C39 1.42(2) . ?
C27 C35 1.489(15) . ?
C15 H15 0.9300 . ?
C15 C21 1.40(2) . ?
C15 C50 1.39(3) . ?
C29 H29 0.9300 . ?
C29 C12 1.354(19) . ?
C29 C20 1.371(18) . ?
C37 C42 1.390(19) . ?
C37 C45 1.400(18) . ?
C38 C51 1.490(16) . ?
C40 H40 0.9300 . ?
C40 C24 1.381(18) . ?
C42 H42 0.9300 . ?
C42 C21 1.366(18) . ?
C45 H45 0.9300 . ?
C45 C50 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C20 1.40(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C25 1.55(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C24 C10 1.35(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C43 1.40(2) . ?
C22 H22 0.9300 . ?
C22 C54 1.37(2) . ?
C10 H10 0.9300 . ?
C10 C54 1.32(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C41 1.49(2) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C54 H54 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C44 1.40(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C46 1.34(3) . ?
C44 H44 0.9300 . ?
C44 C46 1.33(3) . ?
C46 H46 0.9300 . ?

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
O6 S2 N3 109.9(6) . . ?
O6 S2 C25 106.0(7) . . ?
O28 S2 O6 117.1(6) . . ?
O28 S2 N3 114.2(6) . . ?
O28 S2 C25 107.3(6) . . ?
N3 S2 C25 100.7(6) . . ?
O33 S30 O19 115.4(8) . . ?
O33 S30 N18 109.9(6) . . ?
O33 S30 C23 107.7(8) . . ?
O19 S30 N18 113.5(6) . . ?
O19 S30 C23 107.3(7) . . ?
N18 S30 C23 102.0(6) . . ?
C5 N16 C52 120.0(10) . . ?
C40 C7 C5 121.3(12) . . ?
C22 C7 C5 124.1(14) . . ?
C22 C7 C40 114.6(13) . . ?
C55 N32 C38 118.2(11) . . ?
C27 N18 S30 125.8(8) . . ?
C53 N3 S2 122.3(9) . . ?
C5 C8 H8 119.7 . . ?
C11 C8 H8 119.7 . . ?
C11 C8 C5 120.5(12) . . ?
N16 C5 C7 117.2(12) . . ?
N16 C5 C8 120.3(12) . . ?
C8 C5 C7 122.5(12) . . ?
H1A N1 H1B 108.6 . . ?
C53 N1 H1A 109.6 . . ?
C53 N1 H1B 110.3 . . ?
H9A N9 H9B 120.0 . . ?
C27 N9 H9A 120.0 . . ?
C27 N9 H9B 120.0 . . ?
C8 C11 C35 118.9(11) . . ?
C8 C11 C37 117.2(11) . . ?
C35 C11 C37 123.9(11) . . ?
C34 C47 C53 120.8(10) . . ?
C38 C47 C53 120.2(10) . . ?
C38 C47 C34 118.9(10) . . ?
C55 C48 H48 119.7 . . ?
C55 C48 C34 120.5(13) . . ?
C34 C48 H48 119.7 . . ?
C56 C49 H49 120.4 . . ?
C12 C49 H49 120.4 . . ?
C12 C49 C56 119.3(15) . . ?
N16 C52 C35 121.0(11) . . ?
N16 C52 C36 115.5(11) . . ?
C35 C52 C36 123.4(11) . . ?
N3 C53 N1 127.8(12) . . ?
N3 C53 C47 114.7(11) . . ?
N1 C53 C47 117.5(11) . . ?
N32 C55 C48 123.4(12) . . ?
N32 C55 C12 115.7(13) . . ?
C48 C55 C12 120.8(12) . . ?
C49 C56 H56 119.1 . . ?
C14 C56 C49 121.8(15) . . ?
C14 C56 H56 119.1 . . ?
C4 C26 C34 124.8(15) . . ?
C4 C26 C39 118.2(14) . . ?
C39 C26 C34 117.0(14) . . ?
N18 C27 C35 117.6(10) . . ?
N9 C27 N18 126.2(11) . . ?
N9 C27 C35 116.1(11) . . ?
C21 C15 H15 120.9 . . ?
C50 C15 H15 120.9 . . ?
C50 C15 C21 118.3(19) . . ?
C12 C29 H29 119.7 . . ?
C12 C29 C20 120.5(13) . . ?
C20 C29 H29 119.7 . . ?
C47 C34 C48 116.2(11) . . ?
C47 C34 C26 123.0(11) . . ?
C48 C34 C26 120.7(12) . . ?
C11 C35 C52 119.2(10) . . ?
C11 C35 C27 122.0(10) . . ?
C52 C35 C27 118.3(10) . . ?
C42 C37 C11 121.2(12) . . ?
C42 C37 C45 120.2(13) . . ?
C45 C37 C11 118.5(13) . . ?
N32 C38 C47 122.6(10) . . ?
N32 C38 C51 116.4(10) . . ?
C47 C38 C51 120.9(10) . . ?
C7 C40 H40 119.3 . . ?
C24 C40 C7 121.4(14) . . ?
C24 C40 H40 119.3 . . ?
C37 C42 H42 120.4 . . ?
C21 C42 C37 119.2(15) . . ?
C21 C42 H42 120.4 . . ?
C37 C45 H45 120.2 . . ?
C50 C45 C37 119.6(14) . . ?
C50 C45 H45 120.2 . . ?
C49 C12 C55 119.0(13) . . ?
C49 C12 C29 121.5(13) . . ?
C29 C12 C55 119.5(12) . . ?
C56 C14 H14 121.4 . . ?
C56 C14 C20 117.1(13) . . ?
C20 C14 H14 121.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C17 H17A 109.5 . . ?
C25 C17 H17B 109.5 . . ?
C25 C17 H17C 109.5 . . ?
C29 C20 C14 119.7(13) . . ?
C29 C20 H20 120.1 . . ?
C14 C20 H20 120.1 . . ?
C15 C21 H21 118.9 . . ?
C42 C21 C15 122.1(17) . . ?
C42 C21 H21 118.9 . . ?
C40 C24 H24 120.6 . . ?
C10 C24 C40 118.7(14) . . ?
C10 C24 H24 120.6 . . ?
S2 C25 H25A 109.4 . . ?
S2 C25 H25B 109.4 . . ?
C17 C25 S2 111.0(11) . . ?
C17 C25 H25A 109.4 . . ?
C17 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C4 H4 119.1 . . ?
C26 C4 C43 121.9(18) . . ?
C43 C4 H4 119.1 . . ?
C7 C22 H22 118.8 . . ?
C54 C22 C7 122.5(16) . . ?
C54 C22 H22 118.8 . . ?
C24 C10 H10 118.1 . . ?
C54 C10 C24 123.8(14) . . ?
C54 C10 H10 118.1 . . ?
S30 C23 H23A 108.9 . . ?
S30 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C41 C23 S30 113.5(11) . . ?
C41 C23 H23A 108.9 . . ?
C41 C23 H23B 108.9 . . ?
C15 C50 C45 120.6(17) . . ?
C15 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C38 C51 H51A 109.5 . . ?
C38 C51 H51B 109.5 . . ?
C38 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C54 H54 120.5 . . ?
C10 C54 C22 118.9(15) . . ?
C10 C54 H54 120.5 . . ?
C52 C36 H36A 109.5 . . ?
C52 C36 H36B 109.5 . . ?
C52 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C39 H39 120.2 . . ?
C44 C39 C26 119.5(17) . . ?
C44 C39 H39 120.2 . . ?
C23 C41 H41A 109.5 . . ?
C23 C41 H41B 109.5 . . ?
C23 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C43 H43 121.0 . . ?
C46 C43 C4 118(2) . . ?
C46 C43 H43 121.0 . . ?
C39 C44 H44 120.9 . . ?
C46 C44 C39 118(2) . . ?
C46 C44 H44 120.9 . . ?
C43 C46 H46 118.1 . . ?
C44 C46 C43 124(2) . . ?
C44 C46 H46 118.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O19 0.86 2.08 2.734(14) 132.4 . yes

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
S2 N3 C53 N1 2.7(19) . . . . ?
S2 N3 C53 C47 -178.8(8) . . . . ?
S30 N18 C27 N9 -4.4(18) . . . . ?
S30 N18 C27 C35 175.1(8) . . . . ?
N16 C52 C35 C11 -2.1(18) . . . . ?
N16 C52 C35 C27 -173.9(11) . . . . ?
O6 S2 N3 C53 -123.7(11) . . . . ?
O6 S2 C25 C17 59.9(12) . . . . ?
O28 S2 N3 C53 10.2(12) . . . . ?
O28 S2 C25 C17 -66.0(12) . . . . ?
C7 C40 C24 C10 0(2) . . . . ?
C7 C22 C54 C10 2(2) . . . . ?
O33 S30 N18 C27 124.3(12) . . . . ?
O33 S30 C23 C41 -62.5(14) . . . . ?
O19 S30 N18 C27 -6.6(12) . . . . ?
O19 S30 C23 C41 62.3(14) . . . . ?
N32 C55 C12 C49 147.5(12) . . . . ?
N32 C55 C12 C29 -32.9(17) . . . . ?
N18 S30 C23 C41 -178.2(12) . . . . ?
N18 C27 C35 C11 -67.1(16) . . . . ?
N18 C27 C35 C52 104.4(13) . . . . ?
N3 S2 C25 C17 174.4(11) . . . . ?
C8 C11 C35 C52 2.9(18) . . . . ?
C8 C11 C35 C27 174.4(11) . . . . ?
C8 C11 C37 C42 130.5(14) . . . . ?
C8 C11 C37 C45 -47.1(18) . . . . ?
C5 N16 C52 C35 0.1(17) . . . . ?
C5 N16 C52 C36 -177.2(13) . . . . ?
C5 C7 C40 C24 -179.4(13) . . . . ?
C5 C7 C22 C54 178.5(13) . . . . ?
C5 C8 C11 C35 -1.8(19) . . . . ?
C5 C8 C11 C37 178.4(12) . . . . ?
N9 C27 C35 C11 112.4(14) . . . . ?
N9 C27 C35 C52 -76.0(15) . . . . ?
C11 C8 C5 N16 -0.1(18) . . . . ?
C11 C8 C5 C7 -178.3(12) . . . . ?
C11 C37 C42 C21 -175.7(13) . . . . ?
C11 C37 C45 C50 178.2(12) . . . . ?
C48 C55 C12 C49 -31.0(18) . . . . ?
C48 C55 C12 C29 148.6(13) . . . . ?
C49 C56 C14 C20 1(2) . . . . ?
C52 N16 C5 C7 179.3(10) . . . . ?
C52 N16 C5 C8 1.0(16) . . . . ?
C53 C47 C34 C48 -177.4(11) . . . . ?
C53 C47 C34 C26 4(2) . . . . ?
C53 C47 C38 N32 174.7(11) . . . . ?
C53 C47 C38 C51 -2(2) . . . . ?
C55 N32 C38 C47 3.9(18) . . . . ?
C55 N32 C38 C51 -179.5(13) . . . . ?
C55 C48 C34 C47 1.5(19) . . . . ?
C55 C48 C34 C26 -179.9(13) . . . . ?
C56 C49 C12 C55 -178.2(12) . . . . ?
C56 C49 C12 C29 2(2) . . . . ?
C56 C14 C20 C29 1(2) . . . . ?
C26 C4 C43 C46 3(3) . . . . ?
C26 C39 C44 C46 -6(3) . . . . ?
C34 C47 C53 N3 71.2(15) . . . . ?
C34 C47 C53 N1 -110.2(14) . . . . ?
C34 C47 C38 N32 -2.2(19) . . . . ?
C34 C47 C38 C51 -178.6(13) . . . . ?
C34 C48 C55 N32 0(2) . . . . ?
C34 C48 C55 C12 178.6(12) . . . . ?
C34 C26 C4 C43 177.2(15) . . . . ?
C34 C26 C39 C44 -176.0(14) . . . . ?
C35 C11 C37 C42 -49(2) . . . . ?
C35 C11 C37 C45 133.1(14) . . . . ?
C37 C11 C35 C52 -177.4(12) . . . . ?
C37 C11 C35 C27 -6(2) . . . . ?
C37 C42 C21 C15 -3(2) . . . . ?
C37 C45 C50 C15 -2(2) . . . . ?
C38 N32 C55 C48 -2.9(19) . . . . ?
C38 N32 C55 C12 178.7(11) . . . . ?
C38 C47 C53 N3 -105.7(14) . . . . ?
C38 C47 C53 N1 72.9(16) . . . . ?
C38 C47 C34 C48 -0.5(18) . . . . ?
C38 C47 C34 C26 -179.1(13) . . . . ?
C40 C7 C5 N16 30.2(17) . . . . ?
C40 C7 C5 C8 -151.5(13) . . . . ?
C40 C7 C22 C54 -2.1(19) . . . . ?
C40 C24 C10 C54 -1(3) . . . . ?
C42 C37 C45 C50 1(2) . . . . ?
C45 C37 C42 C21 2(2) . . . . ?
C12 C49 C56 C14 -2(2) . . . . ?
C12 C29 C20 C14 -1(2) . . . . ?
C20 C29 C12 C49 0(2) . . . . ?
C20 C29 C12 C55 -180.0(12) . . . . ?
C21 C15 C50 C45 1(2) . . . . ?
C24 C10 C54 C22 0(3) . . . . ?
C25 S2 N3 C53 124.8(11) . . . . ?
C4 C26 C34 C47 49(2) . . . . ?
C4 C26 C34 C48 -129.4(16) . . . . ?
C4 C26 C39 C44 4(2) . . . . ?
C4 C43 C46 C44 -6(3) . . . . ?
C22 C7 C5 N16 -150.5(12) . . . . ?
C22 C7 C5 C8 27.8(18) . . . . ?
C22 C7 C40 C24 1.2(19) . . . . ?
C23 S30 N18 C27 -121.6(11) . . . . ?
C50 C15 C21 C42 1(3) . . . . ?
C36 C52 C35 C11 175.1(14) . . . . ?
C36 C52 C35 C27 3.3(19) . . . . ?
C39 C26 C34 C47 -131.1(14) . . . . ?
C39 C26 C34 C48 50.4(18) . . . . ?
C39 C26 C4 C43 -3(2) . . . . ?
C39 C44 C46 C43 7(3) . . . . ?

_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 0.033 0.000 0.088 11 8 ' '
2 0.967 -0.001 0.588 11 8 ' '
3 0.643 0.055 0.924 8 6 ' '
4 0.143 0.444 0.924 8 6 ' '
5 0.533 0.500 0.088 11 8 ' '
6 0.467 0.499 0.588 11 8 ' '
7 0.857 0.555 0.424 7 6 ' '
8 0.357 0.944 0.424 8 6 ' '

_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 0.7(3)
2 0.3(3)

