# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_sust_2787_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2bpv74
_database_code_depnum_ccdc_archive 'CCDC 2165946'
loop_
_audit_author_name
_audit_author_address
'Yang Yan'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H16 O12 S4, C12 H14 N2, 2(C12 H13 N2), 2(C12 H12 N2)'
_chemical_formula_sum            'C86 H80 N10 O12 S4'
_chemical_formula_weight         1573.84
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   24.255(6)
_cell_length_b                   24.233(5)
_cell_length_c                   16.847(4)
_cell_angle_alpha                90
_cell_angle_beta                 128.006(9)
_cell_angle_gamma                90
_cell_volume                     7803(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8839.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5118
_reflns_number_total             6856
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1105P)²+10.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 H4A-H5B
 2.5 with sigma of 0.01
 N3-H3B
 0.85 with sigma of 0.02
 H4A-H5A
 2.5 with sigma of 0.02
3.a Rotating group:
 N2(H2A,H2B), N3(H3A), N5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C17(H17),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.59513(5) 0.28023(3) 0.46589(7) 0.0602(3) Uani 1 1 d . . . . .
S2 S 0.61635(5) 0.73321(3) 0.50449(8) 0.0643(3) Uani 1 1 d . . . . .
O1 O 0.58990(18) 0.74104(10) 0.5604(2) 0.0820(9) Uani 1 1 d . . . . .
C1 C 0.52029(15) 0.51073(11) 0.3008(2) 0.0389(6) Uani 1 1 d . . . . .
O2 O 0.53618(17) 0.24866(11) 0.3887(2) 0.0936(10) Uani 1 1 d . . . . .
O3 O 0.5810(2) 0.77085(11) 0.4172(3) 0.1018(12) Uani 1 1 d . . . . .
C2 C 0.48811(17) 0.42044(12) 0.3347(2) 0.0455(7) Uani 1 1 d . . . . .
H2 H 0.441630 0.431793 0.294284 0.055 Uiso 1 1 calc R . . . .
C3 C 0.54009(16) 0.45762(11) 0.3575(2) 0.0410(7) Uani 1 1 d . . . . .
O4 O 0.6067(2) 0.27338(11) 0.5607(2) 0.1062(12) Uani 1 1 d . . . . .
C4 C 0.50474(17) 0.36701(12) 0.3712(2) 0.0461(7) Uani 1 1 d . . . . .
H4 H 0.469841 0.342459 0.355555 0.055 Uiso 1 1 calc R . . . .
C5 C 0.54861(15) 0.56342(11) 0.3595(2) 0.0388(6) Uani 1 1 d . . . . .
O5 O 0.6559(2) 0.26942(12) 0.4729(4) 0.1156(14) Uani 1 1 d . . . . .
C6 C 0.59188(16) 0.66594(12) 0.4520(2) 0.0464(7) Uani 1 1 d . . . . .
N1 N 0.55151(19) 0.19584(12) 0.6166(3) 0.0810(10) Uani 1 1 d . . . . .
H1A H 0.558088 0.217274 0.580145 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.590048 0.195749 0.680374 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.515820 0.208752 0.613333 0.097 Uiso 1 1 calc GR . . . .
C7 C 0.59167(18) 0.59638(13) 0.3509(3) 0.0537(8) Uani 1 1 d . . . . .
H7 H 0.605981 0.584038 0.313859 0.064 Uiso 1 1 calc R . . . .
C8 C 0.57428(17) 0.35059(12) 0.4317(2) 0.0474(7) Uani 1 1 d . . . . .
C9 C 0.61325(19) 0.64751(13) 0.3972(3) 0.0589(9) Uani 1 1 d . . . . .
H9 H 0.642123 0.669447 0.391540 0.071 Uiso 1 1 calc R . . . .
C10 C 0.35993(17) 0.05331(13) 0.1873(3) 0.0518(8) Uani 1 1 d . . . . .
N2 N 0.2959(2) 0.68748(14) 0.2223(3) 0.0871(11) Uani 1 1 d . . . . .
H2A H 0.254544 0.701817 0.188266 0.105 Uiso 1 1 d GR . . . .
H2B H 0.318627 0.696061 0.285043 0.105 Uiso 1 1 d GR . . . .
C11 C 0.60945(17) 0.44181(13) 0.4253(3) 0.0537(8) Uani 1 1 d . . . . .
H11 H 0.644672 0.467422 0.446825 0.064 Uiso 1 1 calc R . . . .
C12 C 0.55120(19) 0.63288(14) 0.4639(3) 0.0573(9) Uani 1 1 d . . . . .
H12 H 0.537484 0.645184 0.501644 0.069 Uiso 1 1 calc R . . . .
C13 C 0.24006(17) 0.54847(15) 0.1129(3) 0.0557(8) Uani 1 1 d . . . . .
H13 H 0.206822 0.532622 0.050192 0.067 Uiso 1 1 calc R . . . .
C14 C 0.35013(17) -0.00692(13) 0.1704(3) 0.0521(8) Uani 1 1 d . . . . .
C15 C 0.50771(17) 0.02974(13) 0.5154(2) 0.0501(8) Uani 1 1 d . . . . .
C16 C 0.28637(16) 0.51387(13) 0.1958(2) 0.0496(8) Uani 1 1 d . . . . .
C17 C 0.33521(18) 0.54051(15) 0.2863(3) 0.0566(8) Uani 1 1 d . . . . .
H17 H 0.367460 0.519350 0.342886 0.068 Uiso 1 1 calc R . . . .
C18 C 0.29160(19) 0.63054(14) 0.2136(3) 0.0568(8) Uani 1 1 d . . . . .
N3 N 0.3341(2) -0.18126(14) 0.1521(4) 0.0888(11) Uani 1 1 d D . . . .
H3A H 0.291143 -0.191522 0.117714 0.107 Uiso 1 1 d GR . . . .
C19 C 0.53074(18) 0.58098(14) 0.4191(3) 0.0545(8) Uani 1 1 d . . . . .
H19 H 0.504909 0.557978 0.429234 0.065 Uiso 1 1 calc R . . . .
N4 N 0.39348(18) 0.22574(13) 0.2400(3) 0.0940(13) Uani 1 1 d . . . . .
H4A H 0.355133 0.243682 0.190748 0.113 Uiso 1 1 calc DGR . . . .
H4B H 0.429254 0.235638 0.241036 0.113 Uiso 1 1 calc GR . . . .
H4C H 0.403062 0.234083 0.298775 0.113 Uiso 1 1 calc GR . . . .
O6 O 0.69028(19) 0.73559(15) 0.5639(4) 0.155(2) Uani 1 1 d . . . . .
C20 C 0.62693(19) 0.38817(14) 0.4614(3) 0.0607(9) Uani 1 1 d . . . . .
H20 H 0.673613 0.377455 0.505112 0.073 Uiso 1 1 calc R . . . .
C21 C 0.5358(2) 0.13904(13) 0.5764(3) 0.0597(9) Uani 1 1 d . . . . .
C22 C 0.40010(18) -0.04019(15) 0.1783(3) 0.0622(9) Uani 1 1 d . . . . .
H22 H 0.439318 -0.023666 0.190647 0.075 Uiso 1 1 calc R . . . .
C23 C 0.38201(19) 0.16664(14) 0.2227(3) 0.0690(11) Uani 1 1 d . . . . .
C24 C 0.2902(2) -0.03349(15) 0.1448(3) 0.0674(10) Uani 1 1 d . . . . .
H24 H 0.254298 -0.012593 0.134935 0.081 Uiso 1 1 calc R . . . .
C25 C 0.33779(18) 0.59680(16) 0.2958(3) 0.0606(9) Uani 1 1 d . . . . .
H25 H 0.371108 0.612731 0.358364 0.073 Uiso 1 1 calc R . . . .
C26 C 0.3314(2) 0.08282(15) 0.2251(3) 0.0682(10) Uani 1 1 d . . . . .
H26 H 0.304367 0.064270 0.238466 0.082 Uiso 1 1 calc R . . . .
C27 C 0.28297(16) 0.45318(14) 0.1873(3) 0.0554(8) Uani 1 1 d . . . . .
C28 C 0.3365(2) -0.12258(15) 0.1498(3) 0.0641(10) Uani 1 1 d . . . . .
C29 C 0.24249(19) 0.60473(15) 0.1219(3) 0.0593(9) Uani 1 1 d . . . . .
H29 H 0.210602 0.626112 0.065462 0.071 Uiso 1 1 calc R . . . .
C30 C 0.3984(2) 0.08335(15) 0.1655(3) 0.0673(10) Uani 1 1 d . . . . .
H30 H 0.417143 0.065208 0.138334 0.081 Uiso 1 1 calc R . . . .
C31 C 0.3421(2) 0.13902(16) 0.2434(4) 0.0794(12) Uani 1 1 d . . . . .
H31 H 0.322896 0.157913 0.269114 0.095 Uiso 1 1 calc R . . . .
C32 C 0.2502(2) 0.42602(17) 0.0967(3) 0.0745(11) Uani 1 1 d . . . . .
H32 H 0.230146 0.446342 0.037999 0.089 Uiso 1 1 calc R . . . .
C33 C 0.4092(2) 0.13951(16) 0.1836(4) 0.0747(12) Uani 1 1 d . . . . .
H33 H 0.435062 0.158675 0.168806 0.090 Uiso 1 1 calc R . . . .
C34 C 0.2828(2) -0.08996(16) 0.1336(4) 0.0769(12) Uani 1 1 d . . . . .
H34 H 0.241838 -0.106507 0.115241 0.092 Uiso 1 1 calc R . . . .
C35 C 0.3935(2) -0.09640(15) 0.1686(3) 0.0673(10) Uani 1 1 d . . . . .
H35 H 0.428305 -0.117110 0.174851 0.081 Uiso 1 1 calc R . . . .
C36 C 0.4711(2) 0.11863(16) 0.5310(4) 0.0861(14) Uani 1 1 d . . . . .
H36 H 0.435882 0.141240 0.519672 0.103 Uiso 1 1 calc R . . . .
C37 C 0.4572(2) 0.06380(15) 0.5013(4) 0.0848(14) Uani 1 1 d . . . . .
H37 H 0.412596 0.049823 0.471053 0.102 Uiso 1 1 calc R . . . .
C38 C 0.5733(2) 0.05204(17) 0.5629(4) 0.0885(15) Uani 1 1 d . . . . .
H38 H 0.608894 0.029816 0.574430 0.106 Uiso 1 1 calc R . . . .
C39 C 0.3128(2) 0.42028(17) 0.2728(4) 0.0780(12) Uani 1 1 d . . . . .
H39 H 0.335863 0.437347 0.335150 0.094 Uiso 1 1 calc R . . . .
N5 N 0.2718(2) 0.27919(16) 0.1758(5) 0.139(2) Uani 1 1 d . . . . .
H5A H 0.272078 0.263747 0.225847 0.167 Uiso 1 1 d DGR . . . .
H5B H 0.231861 0.265746 0.117939 0.167 Uiso 1 1 d DGR . . . .
C40 C 0.2757(2) 0.33759(18) 0.1791(5) 0.0960(17) Uani 1 1 d . . . . .
C41 C 0.2465(2) 0.3687(2) 0.0917(4) 0.1001(17) Uani 1 1 d . . . . .
H41 H 0.224661 0.351015 0.030068 0.120 Uiso 1 1 calc R . . . .
C42 C 0.5879(2) 0.10654(18) 0.5938(4) 0.0929(16) Uani 1 1 d . . . . .
H42 H 0.632598 0.120708 0.626009 0.111 Uiso 1 1 calc R . . . .
C43 C 0.3095(2) 0.3640(2) 0.2682(5) 0.1027(18) Uani 1 1 d . . . . .
H43 H 0.330715 0.343684 0.327226 0.123 Uiso 1 1 calc R . . . .
H3B H 0.349(4) -0.197(3) 0.122(6) 0.19(4) Uiso 1 1 d D . . . .


_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 O2 1.425(3) . ?
S1 O4 1.451(3) . ?
S1 O5 1.428(4) . ?
S1 C8 1.771(3) . ?
S2 O1 1.441(3) . ?
S2 O3 1.475(3) . ?
S2 C6 1.773(3) . ?
S2 O6 1.418(4) . ?
C1 C1 1.350(6) 2_655 ?
C1 C3 1.495(4) . ?
C1 C5 1.498(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(4) . ?
C2 C4 1.383(4) . ?
C3 C11 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C8 1.387(4) . ?
C5 C7 1.392(4) . ?
C5 C19 1.383(4) . ?
C6 C9 1.382(5) . ?
C6 C12 1.378(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C21 1.476(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.384(4) . ?
C8 C20 1.387(5) . ?
C9 H9 0.9300 . ?
C10 C14 1.478(5) . ?
C10 C26 1.392(5) . ?
C10 C30 1.400(5) . ?
N2 H2A 0.8648 . ?
N2 H2B 0.8640 . ?
N2 C18 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C20 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C19 1.392(4) . ?
C13 H13 0.9300 . ?
C13 C16 1.408(5) . ?
C13 C29 1.369(5) . ?
C14 C22 1.392(5) . ?
C14 C24 1.393(5) . ?
C15 C15 1.500(6) 5_656 ?
C15 C37 1.371(5) . ?
C15 C38 1.378(5) . ?
C16 C17 1.386(5) . ?
C16 C27 1.475(5) . ?
C17 H17 0.9300 . ?
C17 C25 1.370(5) . ?
C18 C25 1.389(5) . ?
C18 C29 1.389(5) . ?
N3 H3A 0.8610 . ?
N3 C28 1.425(5) . ?
N3 H3B 0.87(2) . ?
C19 H19 0.9300 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C23 1.454(5) . ?
C20 H20 0.9300 . ?
C21 C36 1.348(6) . ?
C21 C42 1.358(5) . ?
C22 H22 0.9300 . ?
C22 C35 1.370(5) . ?
C23 C31 1.385(6) . ?
C23 C33 1.355(6) . ?
C24 H24 0.9300 . ?
C24 C34 1.378(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C31 1.385(5) . ?
C27 C32 1.379(5) . ?
C27 C39 1.396(5) . ?
C28 C34 1.400(6) . ?
C28 C35 1.370(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C33 1.384(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C41 1.391(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.386(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C42 1.383(6) . ?
C39 H39 0.9300 . ?
C39 C43 1.365(6) . ?
N5 H5A 0.9187 . ?
N5 H5B 0.9120 . ?
N5 C40 1.417(6) . ?
C40 C41 1.398(8) . ?
C40 C43 1.349(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 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
O2 S1 O4 110.4(2) . . ?
O2 S1 O5 112.4(2) . . ?
O2 S1 C8 107.16(16) . . ?
O4 S1 C8 106.93(16) . . ?
O5 S1 O4 113.4(3) . . ?
O5 S1 C8 106.09(17) . . ?
O1 S2 O3 110.45(19) . . ?
O1 S2 C6 107.44(16) . . ?
O3 S2 C6 105.12(17) . . ?
O6 S2 O1 114.3(3) . . ?
O6 S2 O3 112.7(3) . . ?
O6 S2 C6 106.21(17) . . ?
C1 C1 C3 120.44(16) 2_655 . ?
C1 C1 C5 121.12(15) 2_655 . ?
C3 C1 C5 118.4(2) . . ?
C3 C2 H2 119.5 . . ?
C4 C2 H2 119.5 . . ?
C4 C2 C3 121.0(3) . . ?
C2 C3 C1 119.9(3) . . ?
C11 C3 C1 121.0(3) . . ?
C11 C3 C2 118.8(3) . . ?
C2 C4 H4 120.5 . . ?
C2 C4 C8 119.0(3) . . ?
C8 C4 H4 120.5 . . ?
C7 C5 C1 119.3(3) . . ?
C19 C5 C1 121.3(3) . . ?
C19 C5 C7 119.3(3) . . ?
C9 C6 S2 118.8(2) . . ?
C12 C6 S2 120.8(2) . . ?
C12 C6 C9 120.4(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C21 N1 H1A 109.5 . . ?
C21 N1 H1B 109.5 . . ?
C21 N1 H1C 109.5 . . ?
C5 C7 H7 119.9 . . ?
C9 C7 C5 120.1(3) . . ?
C9 C7 H7 119.9 . . ?
C4 C8 S1 119.3(2) . . ?
C20 C8 S1 120.0(3) . . ?
C20 C8 C4 120.6(3) . . ?
C6 C9 C7 120.0(3) . . ?
C6 C9 H9 120.0 . . ?
C7 C9 H9 120.0 . . ?
C26 C10 C14 122.0(3) . . ?
C26 C10 C30 116.9(3) . . ?
C30 C10 C14 121.1(3) . . ?
H2A N2 H2B 108.7 . . ?
C18 N2 H2A 110.4 . . ?
C18 N2 H2B 108.6 . . ?
C3 C11 H11 119.7 . . ?
C3 C11 C20 120.6(3) . . ?
C20 C11 H11 119.7 . . ?
C6 C12 H12 120.2 . . ?
C6 C12 C19 119.6(3) . . ?
C19 C12 H12 120.2 . . ?
C16 C13 H13 119.0 . . ?
C29 C13 H13 119.0 . . ?
C29 C13 C16 122.0(3) . . ?
C22 C14 C10 121.8(3) . . ?
C22 C14 C24 116.3(3) . . ?
C24 C14 C10 122.0(3) . . ?
C37 C15 C15 120.9(4) . 5_656 ?
C37 C15 C38 117.0(3) . . ?
C38 C15 C15 122.0(4) . 5_656 ?
C13 C16 C27 122.4(3) . . ?
C17 C16 C13 115.7(3) . . ?
C17 C16 C27 122.0(3) . . ?
C16 C17 H17 118.7 . . ?
C25 C17 C16 122.6(3) . . ?
C25 C17 H17 118.7 . . ?
N2 C18 C25 121.2(4) . . ?
N2 C18 C29 121.6(3) . . ?
C29 C18 C25 117.2(3) . . ?
H3A N3 H3B 103.8 . . ?
C28 N3 H3A 108.8 . . ?
C28 N3 H3B 113(5) . . ?
C5 C19 C12 120.4(3) . . ?
C5 C19 H19 119.8 . . ?
C12 C19 H19 119.8 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C23 N4 H4A 109.5 . . ?
C23 N4 H4B 109.5 . . ?
C23 N4 H4C 109.5 . . ?
C8 C20 H20 120.3 . . ?
C11 C20 C8 119.5(3) . . ?
C11 C20 H20 120.3 . . ?
C36 C21 N1 118.9(3) . . ?
C36 C21 C42 120.9(3) . . ?
C42 C21 N1 120.0(4) . . ?
C14 C22 H22 118.9 . . ?
C35 C22 C14 122.3(3) . . ?
C35 C22 H22 118.9 . . ?
C31 C23 N4 120.2(4) . . ?
C33 C23 N4 119.0(4) . . ?
C33 C23 C31 120.8(3) . . ?
C14 C24 H24 119.2 . . ?
C34 C24 C14 121.7(4) . . ?
C34 C24 H24 119.2 . . ?
C17 C25 C18 121.3(3) . . ?
C17 C25 H25 119.4 . . ?
C18 C25 H25 119.4 . . ?
C10 C26 H26 119.0 . . ?
C31 C26 C10 121.9(3) . . ?
C31 C26 H26 119.0 . . ?
C32 C27 C16 122.8(3) . . ?
C32 C27 C39 116.6(4) . . ?
C39 C27 C16 120.5(4) . . ?
C34 C28 N3 121.4(4) . . ?
C35 C28 N3 120.5(4) . . ?
C35 C28 C34 118.0(3) . . ?
C13 C29 C18 121.3(3) . . ?
C13 C29 H29 119.3 . . ?
C18 C29 H29 119.3 . . ?
C10 C30 H30 119.4 . . ?
C33 C30 C10 121.3(4) . . ?
C33 C30 H30 119.4 . . ?
C23 C31 C26 118.9(4) . . ?
C23 C31 H31 120.5 . . ?
C26 C31 H31 120.5 . . ?
C27 C32 H32 119.5 . . ?
C27 C32 C41 121.0(4) . . ?
C41 C32 H32 119.5 . . ?
C23 C33 C30 120.2(3) . . ?
C23 C33 H33 119.9 . . ?
C30 C33 H33 119.9 . . ?
C24 C34 C28 120.4(4) . . ?
C24 C34 H34 119.8 . . ?
C28 C34 H34 119.8 . . ?
C22 C35 C28 121.0(3) . . ?
C22 C35 H35 119.5 . . ?
C28 C35 H35 119.5 . . ?
C21 C36 H36 120.1 . . ?
C21 C36 C37 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C15 C37 C36 121.4(4) . . ?
C15 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C15 C38 H38 119.1 . . ?
C15 C38 C42 121.9(4) . . ?
C42 C38 H38 119.1 . . ?
C27 C39 H39 118.7 . . ?
C43 C39 C27 122.5(5) . . ?
C43 C39 H39 118.7 . . ?
H5A N5 H5B 103.8 . . ?
C40 N5 H5A 114.0 . . ?
C40 N5 H5B 113.6 . . ?
C41 C40 N5 121.2(5) . . ?
C43 C40 N5 119.9(5) . . ?
C43 C40 C41 118.9(4) . . ?
C32 C41 C40 120.2(5) . . ?
C32 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C21 C42 C38 119.0(4) . . ?
C21 C42 H42 120.5 . . ?
C38 C42 H42 120.5 . . ?
C39 C43 H43 119.7 . . ?
C40 C43 C39 120.7(5) . . ?
C40 C43 H43 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
