# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2936_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2g4ybx
_database_code_depnum_ccdc_archive 'CCDC 2268869'
loop_
_audit_author_name
_audit_author_address
'zhao Fang'
;SUST
China
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_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         'C24 H15 O9 S3, 1.5(C10 H12 N4), 7(H2 O)'
_chemical_formula_sum            'C39 H47 N6 O16 S3'
_chemical_formula_weight         952.00
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9951(14)
_cell_length_b                   23.069(2)
_cell_length_c                   14.7334(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.688(6)
_cell_angle_gamma                90
_cell_volume                     4309.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0574 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.9167.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6644
_reflns_number_total             7598
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.922
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.041
_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)+(0.0694P)²+5.3524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10a,H10b), O11(H11a,H11b), O12(H12a,H12b), O13(H13a,H13b), O14(H14a,
 H14b), O15(H15a,H15b), O16(H16a,H16b)
2.b Rotating group:
 N3(H3a,H3b), N5(H5a,H5b), N6(H6a,H6b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39)
;
_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 0.25145(6) 0.49869(3) 0.20132(5) 0.03706(19) Uani 1 1 d . . . . .
S2 S 0.21263(6) -0.06461(3) 0.14793(6) 0.0426(2) Uani 1 1 d . . . . .
S3 S -0.57580(5) 0.20551(3) 0.30973(6) 0.0432(2) Uani 1 1 d . . . . .
C1 C -0.23888(19) 0.21683(10) 0.26739(17) 0.0273(5) Uani 1 1 d . . . . .
C2 C -0.13117(19) 0.21830(10) 0.24781(17) 0.0274(5) Uani 1 1 d . . . . .
C3 C 0.1865(2) 0.43136(11) 0.20710(18) 0.0316(6) Uani 1 1 d . . . . .
C4 C -0.08408(19) 0.16693(10) 0.22734(18) 0.0294(5) Uani 1 1 d . . . . .
H4 H -0.120522 0.132199 0.226953 0.035 Uiso 1 1 calc R . . . .
C5 C -0.07476(19) 0.26995(10) 0.24877(17) 0.0285(5) Uani 1 1 d . . . . .
H5 H -0.103976 0.304357 0.264318 0.034 Uiso 1 1 calc R . . . .
C6 C -0.4437(2) 0.21073(12) 0.29709(19) 0.0333(6) Uani 1 1 d . . . . .
C7 C 0.01521(19) 0.16620(10) 0.20761(17) 0.0276(5) Uani 1 1 d . . . . .
C8 C 0.1532(2) 0.00300(11) 0.16281(19) 0.0332(6) Uani 1 1 d . . . . .
C9 C 0.0683(2) 0.21862(10) 0.20642(18) 0.0297(5) Uani 1 1 d . . . . .
H9 H 0.134329 0.218678 0.191664 0.036 Uiso 1 1 calc R . . . .
C10 C 0.0811(2) 0.32692(10) 0.22230(17) 0.0286(5) Uani 1 1 d . . . . .
C11 C 0.02460(19) 0.27107(10) 0.22690(17) 0.0277(5) Uani 1 1 d . . . . .
C12 C -0.4024(2) 0.26340(12) 0.2784(2) 0.0401(7) Uani 1 1 d . . . . .
H12 H -0.442697 0.296907 0.275798 0.048 Uiso 1 1 calc R . . . .
C13 C 0.2401(2) 0.37960(12) 0.2148(2) 0.0421(7) Uani 1 1 d . . . . .
H13 H 0.311583 0.379122 0.214613 0.050 Uiso 1 1 calc R . . . .
C14 C -0.3013(2) 0.26644(11) 0.2635(2) 0.0372(6) Uani 1 1 d . . . . .
H14 H -0.274321 0.302116 0.250714 0.045 Uiso 1 1 calc R . . . .
C15 C 0.06290(19) 0.10985(10) 0.18869(18) 0.0286(5) Uani 1 1 d . . . . .
N1 N -1.2542(2) 0.24622(11) 0.51929(17) 0.0459(6) Uani 1 1 d . . . . .
C16 C 0.0287(2) 0.38020(11) 0.2148(2) 0.0374(6) Uani 1 1 d . . . . .
H16 H -0.042885 0.381030 0.214822 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1878(2) 0.32802(12) 0.2229(2) 0.0418(7) Uani 1 1 d . . . . .
H17 H 0.225303 0.293387 0.228787 0.050 Uiso 1 1 calc R . . . .
C18 C 0.0021(2) 0.06447(11) 0.1444(2) 0.0376(6) Uani 1 1 d . . . . .
H18 H -0.070119 0.069797 0.123026 0.045 Uiso 1 1 calc R . . . .
C19 C 0.1711(2) 0.10074(11) 0.2184(2) 0.0352(6) Uani 1 1 d . . . . .
H19 H 0.213814 0.130822 0.247044 0.042 Uiso 1 1 calc R . . . .
C20 C -0.3827(2) 0.16162(12) 0.3030(2) 0.0449(7) Uani 1 1 d . . . . .
H20 H -0.409869 0.126094 0.316345 0.054 Uiso 1 1 calc R . . . .
C21 C 0.0464(2) 0.01133(11) 0.1312(2) 0.0386(6) Uani 1 1 d . . . . .
H21 H 0.004150 -0.018540 0.101174 0.046 Uiso 1 1 calc R . . . .
O1 O -0.64222(18) 0.21217(14) 0.21850(18) 0.0721(8) Uani 1 1 d . . . . .
C22 C -0.2814(2) 0.16497(11) 0.2892(2) 0.0410(7) Uani 1 1 d . . . . .
H22 H -0.240482 0.131537 0.294626 0.049 Uiso 1 1 calc R . . . .
C23 C -1.1748(3) 0.27859(14) 0.5006(2) 0.0504(8) Uani 1 1 d . . . . .
H23 H -1.181592 0.318704 0.496769 0.061 Uiso 1 1 calc R . . . .
O2 O 0.1315(2) -0.10380(10) 0.1038(2) 0.0803(9) Uani 1 1 d . . . . .
C24 C 0.0803(2) 0.43141(11) 0.2073(2) 0.0396(7) Uani 1 1 d . . . . .
H24 H 0.043493 0.466263 0.202344 0.048 Uiso 1 1 calc R . . . .
C25 C -1.0733(3) 0.19317(13) 0.4911(2) 0.0440(7) Uani 1 1 d . . . . .
C26 C 0.2158(2) 0.04804(12) 0.2063(2) 0.0382(6) Uani 1 1 d . . . . .
H26 H 0.288091 0.042626 0.227241 0.046 Uiso 1 1 calc R . . . .
N2 N -0.7940(2) 0.11012(12) 0.45657(19) 0.0520(7) Uani 1 1 d . . . . .
N3 N -1.3475(2) 0.27271(13) 0.5256(2) 0.0580(7) Uani 1 1 d . . . . .
H3A H -1.382273 0.250745 0.555937 0.070 Uiso 1 1 d GR . . . .
H3B H -1.334252 0.305405 0.554710 0.070 Uiso 1 1 d GR . . . .
O3 O 0.3559(2) 0.48618(10) 0.1894(2) 0.0738(8) Uani 1 1 d . . . . .
C27 C -0.9770(3) 0.16452(13) 0.4757(2) 0.0446(7) Uani 1 1 d . . . . .
C28 C 0.4805(3) 0.47062(14) 0.5048(2) 0.0480(8) Uani 1 1 d . . . . .
O4 O 0.1897(2) 0.53033(11) 0.1261(2) 0.0774(9) Uani 1 1 d . . . . .
O5 O -0.5864(2) 0.14804(14) 0.3444(3) 0.1035(13) Uani 1 1 d . . . . .
O6 O 0.2547(3) 0.52560(11) 0.28989(19) 0.0818(9) Uani 1 1 d . . . . .
C29 C -1.2443(3) 0.18796(14) 0.5254(2) 0.0554(8) Uani 1 1 d . . . . .
H29 H -1.298534 0.165867 0.539577 0.066 Uiso 1 1 calc R . . . .
C30 C -1.0852(3) 0.25296(14) 0.4875(2) 0.0477(7) Uani 1 1 d . . . . .
H30 H -1.030693 0.275924 0.475951 0.057 Uiso 1 1 calc R . . . .
O7 O 0.2872(2) -0.05247(12) 0.0921(3) 0.0943(11) Uani 1 1 d . . . . .
N4 N 0.4070(3) 0.35994(13) 0.5228(2) 0.0709(9) Uani 1 1 d . . . . .
N5 N -0.6987(2) 0.08278(15) 0.4561(2) 0.0671(8) Uani 1 1 d . . . . .
H5A H -0.710657 0.047560 0.436486 0.081 Uiso 1 1 d GR . . . .
H5B H -0.666855 0.101131 0.419032 0.081 Uiso 1 1 d GR . . . .
C31 C -0.9703(3) 0.10484(15) 0.4658(3) 0.0593(9) Uani 1 1 d . . . . .
H31 H -1.029668 0.082230 0.465513 0.071 Uiso 1 1 calc R . . . .
O8 O -0.5942(2) 0.25082(16) 0.3694(2) 0.0938(11) Uani 1 1 d . . . . .
C32 C -0.8872(3) 0.19580(16) 0.4712(3) 0.0628(10) Uani 1 1 d . . . . .
H32 H -0.888133 0.236042 0.474609 0.075 Uiso 1 1 calc R . . . .
C33 C -1.1561(3) 0.16130(14) 0.5112(2) 0.0547(8) Uani 1 1 d . . . . .
H33 H -1.151014 0.121124 0.514984 0.066 Uiso 1 1 calc R . . . .
C34 C -0.7976(3) 0.16809(16) 0.4619(3) 0.0682(11) Uani 1 1 d . . . . .
H34 H -0.737904 0.189709 0.459247 0.082 Uiso 1 1 calc R . . . .
C35 C -0.8799(3) 0.07865(15) 0.4566(3) 0.0611(9) Uani 1 1 d . . . . .
H35 H -0.877810 0.038587 0.450219 0.073 Uiso 1 1 calc R . . . .
O9 O 0.2605(3) -0.08425(13) 0.2386(2) 0.1108(14) Uani 1 1 d . . . . .
C36 C 0.4621(3) 0.45124(16) 0.5887(3) 0.0639(10) Uani 1 1 d . . . . .
H36 H 0.474516 0.475775 0.639998 0.077 Uiso 1 1 calc R . . . .
C37 C 0.4260(4) 0.39653(17) 0.5965(3) 0.0727(12) Uani 1 1 d . . . . .
H37 H 0.414195 0.384044 0.653397 0.087 Uiso 1 1 calc R . . . .
C38 C 0.4657(3) 0.43137(18) 0.4329(2) 0.0655(10) Uani 1 1 d . . . . .
H38 H 0.479912 0.442450 0.376204 0.079 Uiso 1 1 calc R . . . .
N6 N 0.3603(4) 0.30554(17) 0.5287(3) 0.1125(17) Uani 1 1 d . . . . .
H6A H 0.387467 0.278618 0.498786 0.135 Uiso 1 1 d GR . . . .
H6B H 0.368414 0.294694 0.586906 0.135 Uiso 1 1 d GR . . . .
C39 C 0.4308(4) 0.3768(2) 0.4430(3) 0.0777(12) Uani 1 1 d . . . . .
H39 H 0.423379 0.350785 0.393718 0.093 Uiso 1 1 calc R . . . .
O10 O -1.3021(2) 0.38970(11) 0.57205(19) 0.0667(7) Uani 1 1 d . . . . .
H10A H -1.290833 0.412235 0.618793 0.100 Uiso 1 1 d G . . . .
H10B H -1.291581 0.407810 0.524676 0.100 Uiso 1 1 d G . . . .
O11 O 0.5119(2) 0.39903(13) 0.2042(3) 0.0858(9) Uani 1 1 d . . . . .
H11A H 0.575430 0.410851 0.216306 0.129 Uiso 1 1 d G . . . .
H11B H 0.475214 0.429839 0.198930 0.129 Uiso 1 1 d G . . . .
O12 O 0.2076(3) 0.45418(16) 0.4487(3) 0.0922(9) Uani 1 1 d . . . . .
H12A H 0.252796 0.428638 0.442599 0.138 Uiso 1 1 d G . . . .
H12B H 0.210518 0.479092 0.406761 0.138 Uiso 1 1 d G . . . .
O13 O 0.2458(3) -0.04004(16) 0.4107(3) 0.1034(12) Uani 1 1 d . . . . .
H13A H 0.306607 -0.045333 0.445277 0.155 Uiso 1 1 d G . . . .
H13B H 0.250221 -0.054045 0.358306 0.155 Uiso 1 1 d G . . . .
O14 O -0.0869(4) -0.15134(18) 0.0393(4) 0.1164(13) Uani 1 1 d . . . . .
H14A H -0.149563 -0.163855 0.020862 0.175 Uiso 1 1 d G . . . .
H14B H -0.094219 -0.115198 0.047416 0.175 Uiso 1 1 d G . . . .
O15 O 0.5085(4) 0.3205(2) 0.0603(3) 0.1302(17) Uani 1 1 d . . . . .
H15A H 0.484136 0.334380 0.006390 0.195 Uiso 1 1 d G . . . .
H15B H 0.517755 0.347728 0.100112 0.195 Uiso 1 1 d G . . . .
O16 O 0.4440(5) -0.0415(2) 0.5478(4) 0.1363(18) Uani 1 1 d . . . . .
H16A H 0.448391 -0.076153 0.529517 0.205 Uiso 1 1 d G . . . .
H16B H 0.484834 -0.040357 0.601383 0.205 Uiso 1 1 d G . . . .


_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 C3 1.778(2) . ?
S1 O3 1.436(2) . ?
S1 O4 1.419(3) . ?
S1 O6 1.437(3) . ?
S2 C8 1.775(3) . ?
S2 O2 1.432(3) . ?
S2 O7 1.430(3) . ?
S2 O9 1.418(3) . ?
S3 C6 1.771(3) . ?
S3 O1 1.437(3) . ?
S3 O5 1.438(3) . ?
S3 O8 1.420(3) . ?
C1 C2 1.490(3) . ?
C1 C14 1.397(4) . ?
C1 C22 1.385(4) . ?
C2 C4 1.397(3) . ?
C2 C5 1.397(3) . ?
C3 C13 1.374(4) . ?
C3 C24 1.382(4) . ?
C4 C7 1.384(3) . ?
C5 C11 1.398(3) . ?
C6 C12 1.381(4) . ?
C6 C20 1.375(4) . ?
C7 C9 1.394(3) . ?
C7 C15 1.492(3) . ?
C8 C21 1.377(4) . ?
C8 C26 1.387(4) . ?
C9 C11 1.398(3) . ?
C10 C11 1.492(3) . ?
C10 C16 1.398(4) . ?
C10 C17 1.385(4) . ?
C12 C14 1.380(4) . ?
C13 C17 1.388(4) . ?
C15 C18 1.386(4) . ?
C15 C19 1.394(4) . ?
N1 C23 1.349(4) . ?
N1 N3 1.379(4) . ?
N1 C29 1.351(4) . ?
C16 C24 1.375(4) . ?
C18 C21 1.386(4) . ?
C19 C26 1.376(4) . ?
C20 C22 1.378(4) . ?
C23 C30 1.357(5) . ?
C25 C27 1.476(5) . ?
C25 C30 1.387(4) . ?
C25 C33 1.388(4) . ?
N2 N5 1.390(4) . ?
N2 C34 1.341(5) . ?
N2 C35 1.332(4) . ?
C27 C31 1.389(5) . ?
C27 C32 1.386(5) . ?
C28 C28 1.465(7) 3_666 ?
C28 C36 1.383(5) . ?
C28 C38 1.375(5) . ?
C29 C33 1.357(5) . ?
N4 C37 1.355(5) . ?
N4 N6 1.405(5) . ?
N4 C39 1.338(5) . ?
C31 C35 1.355(5) . ?
C32 C34 1.361(5) . ?
C36 C37 1.360(5) . ?
C38 C39 1.357(6) . ?

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
O3 S1 C3 107.53(13) . . ?
O3 S1 O6 110.99(19) . . ?
O4 S1 C3 107.10(14) . . ?
O4 S1 O3 113.26(18) . . ?
O4 S1 O6 112.7(2) . . ?
O6 S1 C3 104.68(13) . . ?
O2 S2 C8 108.30(14) . . ?
O7 S2 C8 105.51(14) . . ?
O7 S2 O2 112.7(2) . . ?
O9 S2 C8 106.09(15) . . ?
O9 S2 O2 110.7(2) . . ?
O9 S2 O7 113.0(2) . . ?
O1 S3 C6 106.93(14) . . ?
O1 S3 O5 110.3(2) . . ?
O5 S3 C6 105.70(14) . . ?
O8 S3 C6 108.30(14) . . ?
O8 S3 O1 110.6(2) . . ?
O8 S3 O5 114.6(2) . . ?
C14 C1 C2 122.4(2) . . ?
C22 C1 C2 120.3(2) . . ?
C22 C1 C14 117.4(2) . . ?
C4 C2 C1 119.8(2) . . ?
C4 C2 C5 118.2(2) . . ?
C5 C2 C1 122.0(2) . . ?
C13 C3 S1 121.7(2) . . ?
C13 C3 C24 119.3(2) . . ?
C24 C3 S1 118.9(2) . . ?
C7 C4 C2 121.9(2) . . ?
C2 C5 C11 121.5(2) . . ?
C12 C6 S3 120.7(2) . . ?
C20 C6 S3 119.7(2) . . ?
C20 C6 C12 119.6(2) . . ?
C4 C7 C9 118.6(2) . . ?
C4 C7 C15 119.6(2) . . ?
C9 C7 C15 121.7(2) . . ?
C21 C8 S2 121.0(2) . . ?
C21 C8 C26 119.8(2) . . ?
C26 C8 S2 119.2(2) . . ?
C7 C9 C11 121.5(2) . . ?
C16 C10 C11 121.8(2) . . ?
C17 C10 C11 121.2(2) . . ?
C17 C10 C16 117.0(2) . . ?
C5 C11 C10 121.0(2) . . ?
C9 C11 C5 118.3(2) . . ?
C9 C11 C10 120.7(2) . . ?
C14 C12 C6 120.2(2) . . ?
C3 C13 C17 120.2(3) . . ?
C12 C14 C1 121.1(2) . . ?
C18 C15 C7 121.9(2) . . ?
C18 C15 C19 117.8(2) . . ?
C19 C15 C7 120.3(2) . . ?
C23 N1 N3 119.4(3) . . ?
C23 N1 C29 119.9(3) . . ?
C29 N1 N3 120.6(3) . . ?
C24 C16 C10 121.6(2) . . ?
C10 C17 C13 121.6(2) . . ?
C15 C18 C21 121.5(2) . . ?
C26 C19 C15 121.2(2) . . ?
C6 C20 C22 120.0(3) . . ?
C8 C21 C18 119.7(2) . . ?
C20 C22 C1 121.7(2) . . ?
N1 C23 C30 120.4(3) . . ?
C16 C24 C3 120.3(2) . . ?
C30 C25 C27 122.1(3) . . ?
C30 C25 C33 116.7(3) . . ?
C33 C25 C27 121.2(3) . . ?
C19 C26 C8 120.0(2) . . ?
C34 N2 N5 119.7(3) . . ?
C35 N2 N5 120.0(3) . . ?
C35 N2 C34 120.2(3) . . ?
C31 C27 C25 122.3(3) . . ?
C32 C27 C25 121.7(3) . . ?
C32 C27 C31 116.0(3) . . ?
C36 C28 C28 121.2(4) . 3_666 ?
C38 C28 C28 121.8(4) . 3_666 ?
C38 C28 C36 117.0(3) . . ?
N1 C29 C33 120.8(3) . . ?
C23 C30 C25 121.3(3) . . ?
C37 N4 N6 120.7(3) . . ?
C39 N4 C37 119.2(4) . . ?
C39 N4 N6 120.1(3) . . ?
C35 C31 C27 121.8(3) . . ?
C34 C32 C27 120.5(3) . . ?
C29 C33 C25 120.9(3) . . ?
N2 C34 C32 121.0(3) . . ?
N2 C35 C31 120.2(3) . . ?
C37 C36 C28 120.4(3) . . ?
N4 C37 C36 121.0(3) . . ?
C39 C38 C28 121.3(3) . . ?
N4 C39 C38 120.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
