# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_t_a
_database_code_depnum_ccdc_archive 'CCDC 2312878'
loop_
_audit_author_name
_audit_author_address
'Qing Li'
;Guizhou University
China
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_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         '4(C36 H36 N24 O12), 4(C4 H4 S)'
_chemical_formula_sum            'C160 H160 N96 O48 S4'
_chemical_formula_weight         4324.07
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.7329(10)
_cell_length_b                   29.2039(19)
_cell_length_c                   11.5629(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5650.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1680 before and 0.0978 after correction.
The Ratio of minimum to maximum transmission is 0.5414.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            181363
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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         0.819
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                12125
_reflns_number_total             14193
_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 V8.38A (?, 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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.473
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.279
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         14193
_refine_ls_number_restraints     836
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1361
_refine_ls_restrained_S_all      1.990
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2354
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(18)
 0.41(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C4-S1
 1.7 with sigma of 0.02
 S1-C3
 1.7 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C1-C4
 1.5 with sigma of 0.02
 C4-C3
 2.5 with sigma of 0.02
 C3-C1
 2.5 with sigma of 0.02
 C4-C2
 2.5 with sigma of 0.02
 S1-C2
 2.8 with sigma of 0.02
 N8-C16
 1.5 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
6.a Ternary CH refined with riding coordinates:
 C20(H20), C24(H24), C19(H19), C23(H23), C14(H14), C17(H17), C13(H13),
 C22(H22), C15(H15), C16(H16), C18(H18), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C3AA(H3AA,H3AB), C36(H36A,H36B), C28(H28A,H28B),
 C26(H26A,H26B), C12(H12A,H12B), C32(H32A,H32B), C30(H30A,H30B), C34(H34A,H34B),
  C1AA(H1AA,H1AB), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
O006 O 0.39932(9) 0.68869(5) -0.07878(12) 0.0324(3) Uani 1 1 d . U . . .
O007 O 0.71764(10) 0.56732(6) 0.09367(13) 0.0419(4) Uani 1 1 d . U . . .
O008 O 0.72042(11) 0.68546(6) 0.09780(13) 0.0433(4) Uani 1 1 d . U . . .
N9 N 0.69720(10) 0.73290(6) 0.25656(14) 0.0284(2) Uani 1 1 d . U . . .
O00A O 0.55661(10) 0.75311(5) 0.00040(14) 0.0356(3) Uani 1 1 d . U . . .
O00B O 0.56848(11) 0.49721(6) -0.01429(13) 0.0452(4) Uani 1 1 d . U . . .
O00E O 0.40267(9) 0.56908(5) -0.08946(14) 0.0377(3) Uani 1 1 d . U . . .
O00F O 0.41221(16) 0.73179(9) 0.48753(19) 0.0772(4) Uani 1 1 d . U . . .
O00G O 0.60931(12) 0.67815(7) 0.60313(13) 0.0521(4) Uani 1 1 d . U . . .
O00H O 0.25457(11) 0.56683(6) 0.38749(12) 0.0427(4) Uani 1 1 d . U . . .
O00I O 0.24699(10) 0.68524(5) 0.39790(12) 0.0366(3) Uani 1 1 d . U . . .
O00J O 0.60865(10) 0.56195(5) 0.58793(16) 0.0462(3) Uani 1 1 d . U . . .
N1 N 0.28319(10) 0.66932(5) 0.01450(15) 0.0297(2) Uani 1 1 d . U . . .
N3 N 0.27813(12) 0.73322(6) 0.24474(14) 0.0338(2) Uani 1 1 d . U . . .
N12 N 0.71690(11) 0.66214(6) 0.48627(15) 0.0335(2) Uani 1 1 d . U . . .
N4 N 0.33958(11) 0.73717(6) 0.05008(15) 0.0323(2) Uani 1 1 d . U . . .
N10 N 0.64152(12) 0.72444(6) 0.45038(16) 0.0384(2) Uani 1 1 d . U . . .
N15 N 0.70050(11) 0.51553(5) 0.24007(15) 0.0310(2) Uani 1 1 d . U . . .
N13 N 0.75940(9) 0.58340(5) 0.27745(13) 0.0259(2) Uani 1 1 d . U . . .
N14 N 0.71760(11) 0.58002(6) 0.47972(14) 0.0318(2) Uani 1 1 d . U . . .
O00T O 0.43075(10) 0.50800(7) 0.48079(14) 0.0465(4) Uani 1 1 d . U . . .
N24 N 0.22756(11) 0.58349(6) 0.20255(14) 0.0324(2) Uani 1 1 d . U . . .
N18 N 0.53449(10) 0.47858(5) 0.36778(13) 0.0288(2) Uani 1 1 d . U . . .
C20 C 0.72078(14) 0.51229(7) 0.36599(18) 0.0331(2) Uani 1 1 d . U . . .
H20 H 0.754670 0.485835 0.383676 0.040 Uiso 1 1 calc R . . . .
N20 N 0.41172(10) 0.48089(6) 0.30089(14) 0.0331(2) Uani 1 1 d . U . . .
N23 N 0.28523(10) 0.58504(5) 0.01050(14) 0.0278(2) Uani 1 1 d . U . . .
N2 N 0.22060(9) 0.66642(5) 0.20127(14) 0.0264(2) Uani 1 1 d . U . . .
N5 N 0.45666(12) 0.77715(7) 0.11811(16) 0.0383(3) Uani 1 1 d . U . . .
N17 N 0.58366(11) 0.47576(5) 0.17548(14) 0.0300(2) Uani 1 1 d . U . . .
N19 N 0.46293(11) 0.47720(5) 0.10498(14) 0.0295(2) Uani 1 1 d . U . . .
N8 N 0.57907(12) 0.77308(6) 0.19396(16) 0.0372(3) Uani 1 1 d D U . . .
N11 N 0.75270(11) 0.66520(6) 0.28239(14) 0.0315(2) Uani 1 1 d . U . . .
N16 N 0.65229(12) 0.51576(5) 0.44283(15) 0.0317(2) Uani 1 1 d . U . . .
C24 C 0.22935(11) 0.56316(6) 0.08617(15) 0.0263(2) Uani 1 1 d . U . . .
H24 H 0.176119 0.559691 0.051914 0.032 Uiso 1 1 calc R . . . .
N7 N 0.52211(12) 0.76159(6) 0.38505(16) 0.0383(2) Uani 1 1 d . U . . .
N22 N 0.28745(11) 0.51773(6) 0.23370(16) 0.0356(2) Uani 1 1 d . U . . .
N6 N 0.39786(11) 0.77056(6) 0.31823(17) 0.0364(2) Uani 1 1 d . U . . .
C31 C 0.72492(12) 0.69209(6) 0.19607(15) 0.0270(3) Uani 1 1 d . U . . .
N21 N 0.34159(11) 0.51915(5) 0.03905(14) 0.0299(2) Uani 1 1 d . U . . .
C19 C 0.76421(12) 0.55876(6) 0.38726(16) 0.0298(2) Uani 1 1 d . U . . .
H19 H 0.819858 0.554009 0.410824 0.036 Uiso 1 1 calc R . . . .
C23 C 0.27092(12) 0.51707(6) 0.11023(17) 0.02974(19) Uani 1 1 d . U . . .
H23 H 0.236800 0.491128 0.088974 0.036 Uiso 1 1 calc R . . . .
C37 C 0.34983(12) 0.55926(6) -0.01823(15) 0.0255(2) Uani 1 1 d . U . . .
C2AA C 0.25146(12) 0.69219(7) 0.29460(17) 0.0310(3) Uani 1 1 d . U . . .
C6 C 0.74371(14) 0.61997(7) 0.54121(16) 0.0338(3) Uani 1 1 d . U . . .
H6A H 0.801611 0.619982 0.545256 0.041 Uiso 1 1 calc R . . . .
H6B H 0.723275 0.618831 0.619666 0.041 Uiso 1 1 calc R . . . .
C8 C 0.59699(13) 0.47855(7) 0.45760(18) 0.0330(2) Uani 1 1 d . U . . .
H8A H 0.572095 0.480919 0.533118 0.040 Uiso 1 1 calc R . . . .
H8B H 0.625900 0.449786 0.454632 0.040 Uiso 1 1 calc R . . . .
C3AA C 0.31223(13) 0.77025(8) 0.31615(18) 0.0363(2) Uani 1 1 d . U . . .
H3AA H 0.293531 0.799448 0.286693 0.044 Uiso 1 1 calc R . . . .
H3AB H 0.292631 0.767070 0.394693 0.044 Uiso 1 1 calc R . . . .
C36 C 0.40009(14) 0.48221(7) 0.01939(17) 0.0347(2) Uani 1 1 d . U . . .
H36A H 0.371210 0.453466 0.014807 0.042 Uiso 1 1 calc R . . . .
H36B H 0.424999 0.487274 -0.055275 0.042 Uiso 1 1 calc R . . . .
C28 C 0.39263(13) 0.77510(7) 0.03699(16) 0.0299(2) Uani 1 1 d . U . . .
H28A H 0.415131 0.774109 -0.040284 0.036 Uiso 1 1 calc R . . . .
H28B H 0.361791 0.803119 0.043210 0.036 Uiso 1 1 calc R . . . .
C26 C 0.26795(12) 0.62948(6) -0.04867(16) 0.0293(3) Uani 1 1 d . U . . .
H26A H 0.299259 0.630666 -0.119207 0.035 Uiso 1 1 calc R . . . .
H26B H 0.212055 0.629614 -0.070916 0.035 Uiso 1 1 calc R . . . .
C12 C 0.17712(11) 0.62492(7) 0.22261(18) 0.0322(3) Uani 1 1 d . U . . .
H12A H 0.130864 0.623795 0.172134 0.039 Uiso 1 1 calc R . . . .
H12B H 0.158183 0.624860 0.301897 0.039 Uiso 1 1 calc R . . . .
C14 C 0.26930(12) 0.73625(6) 0.12335(16) 0.02921(19) Uani 1 1 d . U . . .
H14 H 0.233620 0.761679 0.103513 0.035 Uiso 1 1 calc R . . . .
C29 C 0.53312(13) 0.76538(7) 0.09579(18) 0.0347(3) Uani 1 1 d . U . . .
C27 C 0.34582(12) 0.69699(6) -0.01104(18) 0.0303(2) Uani 1 1 d . U . . .
C17 C 0.71212(12) 0.73238(6) 0.37921(16) 0.02835(19) Uani 1 1 d . U . . .
H17 H 0.741653 0.759603 0.404294 0.034 Uiso 1 1 calc R . . . .
C33 C 0.72588(12) 0.55298(6) 0.19630(16) 0.0292(3) Uani 1 1 d . U . . .
C7 C 0.65360(12) 0.55431(6) 0.51447(16) 0.0273(2) Uani 1 1 d . U . . .
C13 C 0.22876(11) 0.69014(7) 0.09488(16) 0.0302(2) Uani 1 1 d . U . . .
H13 H 0.176441 0.695090 0.058902 0.036 Uiso 1 1 calc R . . . .
C32 C 0.80094(11) 0.62329(6) 0.25334(14) 0.0257(3) Uani 1 1 d . U . . .
H32A H 0.814742 0.623885 0.171880 0.031 Uiso 1 1 calc R . . . .
H32B H 0.850235 0.623650 0.297466 0.031 Uiso 1 1 calc R . . . .
C22 C 0.45689(12) 0.45560(6) 0.21526(16) 0.0297(2) Uani 1 1 d . U . . .
H22 H 0.435820 0.424454 0.207173 0.036 Uiso 1 1 calc R . . . .
C0AA C 0.44219(15) 0.75483(8) 0.40584(18) 0.0401(3) Uani 1 1 d . U . . .
C15 C 0.44473(13) 0.79631(7) 0.23299(18) 0.0318(2) Uani 1 1 d . U . . .
H15 H 0.426565 0.828154 0.228349 0.038 Uiso 1 1 calc R . . . .
C5 C 0.65018(15) 0.68889(8) 0.52064(19) 0.0390(2) Uani 1 1 d . U . . .
C16 C 0.53551(13) 0.79340(8) 0.28512(18) 0.0361(2) Uani 1 1 d D U . . .
H16 H 0.556774 0.823257 0.308530 0.043 Uiso 1 1 calc R . . . .
C30 C 0.66266(13) 0.76958(6) 0.19420(17) 0.0311(2) Uani 1 1 d . U . . .
H30A H 0.684096 0.797912 0.225063 0.037 Uiso 1 1 calc R . . . .
H30B H 0.680337 0.767284 0.114512 0.037 Uiso 1 1 calc R . . . .
C34 C 0.66952(11) 0.47675(5) 0.17475(16) 0.0280(2) Uani 1 1 d . U . . .
H34A H 0.688295 0.478622 0.095523 0.034 Uiso 1 1 calc R . . . .
H34B H 0.689805 0.448542 0.207939 0.034 Uiso 1 1 calc R . . . .
C18 C 0.76238(12) 0.68703(7) 0.39790(15) 0.0294(2) Uani 1 1 d . U . . .
H18 H 0.818207 0.692614 0.419278 0.035 Uiso 1 1 calc R . . . .
C21 C 0.53886(12) 0.45462(6) 0.26514(15) 0.0275(2) Uani 1 1 d . U . . .
H21 H 0.556765 0.423096 0.278242 0.033 Uiso 1 1 calc R . . . .
C11 C 0.25704(13) 0.55602(7) 0.28280(16) 0.0316(3) Uani 1 1 d . U . . .
C35 C 0.54084(13) 0.48580(7) 0.08285(16) 0.0349(3) Uani 1 1 d . U . . .
C1AA C 0.58720(15) 0.75970(7) 0.47307(16) 0.0364(2) Uani 1 1 d . U . . .
H1AA H 0.615376 0.788722 0.473897 0.044 Uiso 1 1 calc R . . . .
H1AB H 0.563894 0.755098 0.549003 0.044 Uiso 1 1 calc R . . . .
C10 C 0.32257(11) 0.48328(7) 0.30730(18) 0.0365(2) Uani 1 1 d . U . . .
H10A H 0.300785 0.453653 0.286229 0.044 Uiso 1 1 calc R . . . .
H10B H 0.307162 0.489426 0.386668 0.044 Uiso 1 1 calc R . . . .
C9 C 0.45635(13) 0.49326(8) 0.39910(19) 0.0374(3) Uani 1 1 d . U . . .
S1 S 0.54261(9) 0.62476(5) 0.07330(12) 0.1188(3) Uani 1 1 d D U . . .
C3 C 0.4651(3) 0.66750(15) 0.1029(3) 0.1247(3) Uani 1 1 d D U . . .
H3 H 0.445157 0.687332 0.046998 0.150 Uiso 1 1 calc R . . . .
C4 C 0.5186(2) 0.60031(12) 0.1998(3) 0.1064(3) Uani 1 1 d D U . . .
H4 H 0.543475 0.572932 0.219561 0.128 Uiso 1 1 calc R . . . .
C1 C 0.4582(3) 0.62044(14) 0.2842(4) 0.1216(3) Uani 1 1 d D U . . .
H1 H 0.439073 0.607572 0.352361 0.146 Uiso 1 1 calc R . . . .
C2 C 0.4360(3) 0.66738(14) 0.2302(4) 0.1245(4) Uani 1 1 d D U . . .
H2 H 0.409896 0.691255 0.267660 0.149 Uiso 1 1 calc R . . . .


_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
O006 C27 1.214(2) . ?
O007 C33 1.266(2) . ?
O008 C31 1.155(2) . ?
N9 C31 1.458(2) . ?
N9 C17 1.440(2) . ?
N9 C30 1.415(3) . ?
O00A C29 1.225(3) . ?
O00B C35 1.259(2) . ?
O00E C37 1.242(2) . ?
O00F C0AA 1.264(3) . ?
O00G C5 1.215(3) . ?
O00H C11 1.252(2) . ?
O00I C2AA 1.214(2) . ?
O00J C7 1.156(3) . ?
N1 C26 1.397(2) . ?
N1 C27 1.356(3) . ?
N1 C13 1.436(3) . ?
N3 C2AA 1.403(3) . ?
N3 C3AA 1.476(3) . ?
N3 C14 1.414(2) . ?
N12 C6 1.457(3) . ?
N12 C5 1.419(3) . ?
N12 C18 1.467(3) . ?
N4 C28 1.428(3) . ?
N4 C14 1.450(3) . ?
N4 C27 1.374(3) . ?
N10 C17 1.458(3) . ?
N10 C5 1.326(3) . ?
N10 C1AA 1.398(3) . ?
N15 C20 1.498(3) . ?
N15 C33 1.278(2) . ?
N15 C34 1.457(2) . ?
N13 C19 1.462(2) . ?
N13 C33 1.409(2) . ?
N13 C32 1.385(2) . ?
N14 C19 1.462(3) . ?
N14 C6 1.434(3) . ?
N14 C7 1.368(3) . ?
O00T C9 1.123(3) . ?
N24 C24 1.471(2) . ?
N24 C12 1.494(3) . ?
N24 C11 1.322(3) . ?
N18 C8 1.474(3) . ?
N18 C21 1.380(2) . ?
N18 C9 1.423(3) . ?
C20 N16 1.454(3) . ?
C20 C19 1.559(3) . ?
N20 C22 1.448(3) . ?
N20 C10 1.495(3) . ?
N20 C9 1.406(3) . ?
N23 C24 1.431(2) . ?
N23 C37 1.359(2) . ?
N23 C26 1.495(2) . ?
N2 C2AA 1.413(3) . ?
N2 C12 1.435(3) . ?
N2 C13 1.418(3) . ?
N5 C28 1.425(3) . ?
N5 C29 1.350(3) . ?
N5 C15 1.455(3) . ?
N17 C34 1.437(3) . ?
N17 C21 1.420(2) . ?
N17 C35 1.322(3) . ?
N19 C36 1.451(3) . ?
N19 C22 1.426(2) . ?
N19 C35 1.352(3) . ?
N8 C29 1.389(3) . ?
N8 C16 1.412(3) . ?
N8 C30 1.402(3) . ?
N11 C31 1.353(2) . ?
N11 C32 1.504(2) . ?
N11 C18 1.489(2) . ?
N16 C8 1.437(3) . ?
N16 C7 1.398(2) . ?
C24 C23 1.540(3) . ?
N7 C0AA 1.373(3) . ?
N7 C16 1.499(3) . ?
N7 C1AA 1.492(3) . ?
N22 C23 1.454(3) . ?
N22 C11 1.353(3) . ?
N22 C10 1.443(3) . ?
N6 C3AA 1.433(3) . ?
N6 C0AA 1.337(3) . ?
N6 C15 1.467(3) . ?
N21 C23 1.442(3) . ?
N21 C37 1.353(2) . ?
N21 C36 1.474(3) . ?
C14 C13 1.544(3) . ?
C17 C18 1.584(3) . ?
C22 C21 1.488(3) . ?
C15 C16 1.636(3) . ?
S1 C3 1.832(5) . ?
S1 C4 1.677(4) . ?
C3 C2 1.551(6) . ?
C4 C1 1.522(6) . ?
C1 C2 1.551(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
C17 N9 C31 114.12(15) . . ?
C30 N9 C31 120.30(15) . . ?
C30 N9 C17 125.51(16) . . ?
C26 N1 C13 125.10(17) . . ?
C27 N1 C26 121.56(17) . . ?
C27 N1 C13 112.27(16) . . ?
C2AA N3 C3AA 121.28(16) . . ?
C2AA N3 C14 115.36(16) . . ?
C14 N3 C3AA 123.37(17) . . ?
C6 N12 C18 124.26(18) . . ?
C5 N12 C6 125.83(18) . . ?
C5 N12 C18 109.31(17) . . ?
C28 N4 C14 125.51(16) . . ?
C27 N4 C28 124.13(17) . . ?
C27 N4 C14 110.27(16) . . ?
C5 N10 C17 112.43(19) . . ?
C5 N10 C1AA 122.18(19) . . ?
C1AA N10 C17 121.04(17) . . ?
C33 N15 C20 111.32(16) . . ?
C33 N15 C34 125.34(17) . . ?
C34 N15 C20 122.38(15) . . ?
C33 N13 C19 106.86(15) . . ?
C32 N13 C19 124.15(15) . . ?
C32 N13 C33 126.60(15) . . ?
C6 N14 C19 123.06(17) . . ?
C7 N14 C19 113.53(16) . . ?
C7 N14 C6 122.62(17) . . ?
C24 N24 C12 118.72(16) . . ?
C11 N24 C24 112.93(16) . . ?
C11 N24 C12 126.40(17) . . ?
C21 N18 C8 124.62(17) . . ?
C21 N18 C9 114.87(17) . . ?
C9 N18 C8 118.22(16) . . ?
N15 C20 C19 101.77(15) . . ?
N16 C20 N15 114.27(18) . . ?
N16 C20 C19 102.15(15) . . ?
C22 N20 C10 125.35(16) . . ?
C9 N20 C22 113.95(17) . . ?
C9 N20 C10 118.54(17) . . ?
C24 N23 C26 122.74(15) . . ?
C37 N23 C24 114.96(15) . . ?
C37 N23 C26 121.53(16) . . ?
C2AA N2 C12 120.24(16) . . ?
C2AA N2 C13 111.54(15) . . ?
C13 N2 C12 127.62(16) . . ?
C28 N5 C15 120.92(18) . . ?
C29 N5 C28 125.18(18) . . ?
C29 N5 C15 113.73(18) . . ?
C21 N17 C34 122.73(16) . . ?
C35 N17 C34 122.19(17) . . ?
C35 N17 C21 113.70(17) . . ?
C22 N19 C36 127.08(17) . . ?
C35 N19 C36 123.42(16) . . ?
C35 N19 C22 108.64(16) . . ?
C29 N8 C16 113.08(18) . . ?
C29 N8 C30 122.81(18) . . ?
C16 N8 C30 122.96(18) . . ?
C31 N11 C32 119.48(15) . . ?
C31 N11 C18 116.79(16) . . ?
C18 N11 C32 119.37(15) . . ?
C8 N16 C20 121.83(16) . . ?
C7 N16 C20 113.96(16) . . ?
C7 N16 C8 123.26(17) . . ?
N24 C24 C23 101.33(14) . . ?
N23 C24 N24 113.10(15) . . ?
N23 C24 C23 101.86(15) . . ?
C0AA N7 C16 111.70(18) . . ?
C0AA N7 C1AA 125.90(18) . . ?
C1AA N7 C16 116.08(18) . . ?
C11 N22 C23 110.57(16) . . ?
C11 N22 C10 118.80(17) . . ?
C10 N22 C23 130.33(17) . . ?
C3AA N6 C15 121.77(18) . . ?
C0AA N6 C3AA 124.43(19) . . ?
C0AA N6 C15 112.86(19) . . ?
O008 C31 N9 126.03(18) . . ?
O008 C31 N11 130.62(19) . . ?
N11 C31 N9 103.30(15) . . ?
C23 N21 C36 126.98(16) . . ?
C37 N21 C23 113.55(16) . . ?
C37 N21 C36 119.37(17) . . ?
N13 C19 N14 113.37(16) . . ?
N13 C19 C20 105.42(15) . . ?
N14 C19 C20 103.67(16) . . ?
N22 C23 C24 104.57(15) . . ?
N21 C23 C24 103.32(15) . . ?
N21 C23 N22 113.81(17) . . ?
O00E C37 N23 126.92(17) . . ?
O00E C37 N21 126.67(18) . . ?
N21 C37 N23 106.20(16) . . ?
O00I C2AA N3 124.53(18) . . ?
O00I C2AA N2 129.77(19) . . ?
N3 C2AA N2 104.91(16) . . ?
N14 C6 N12 112.19(16) . . ?
N16 C8 N18 111.88(16) . . ?
N6 C3AA N3 113.62(18) . . ?
N19 C36 N21 116.71(16) . . ?
N5 C28 N4 115.48(17) . . ?
N1 C26 N23 116.63(16) . . ?
N2 C12 N24 111.78(15) . . ?
N3 C14 N4 119.77(17) . . ?
N3 C14 C13 101.71(15) . . ?
N4 C14 C13 104.36(15) . . ?
O00A C29 N5 123.4(2) . . ?
O00A C29 N8 127.3(2) . . ?
N5 C29 N8 109.11(18) . . ?
O006 C27 N1 126.27(18) . . ?
O006 C27 N4 123.94(18) . . ?
N1 C27 N4 109.77(17) . . ?
N9 C17 N10 114.64(17) . . ?
N9 C17 C18 103.61(14) . . ?
N10 C17 C18 102.73(15) . . ?
O007 C33 N15 128.19(19) . . ?
O007 C33 N13 117.33(17) . . ?
N15 C33 N13 114.10(17) . . ?
O00J C7 N14 128.24(19) . . ?
O00J C7 N16 125.49(19) . . ?
N14 C7 N16 106.27(16) . . ?
N1 C13 C14 103.21(15) . . ?
N2 C13 N1 114.57(17) . . ?
N2 C13 C14 106.46(15) . . ?
N13 C32 N11 111.73(15) . . ?
N20 C22 C21 103.06(15) . . ?
N19 C22 N20 115.01(16) . . ?
N19 C22 C21 106.84(16) . . ?
O00F C0AA N7 126.5(2) . . ?
O00F C0AA N6 121.9(2) . . ?
N6 C0AA N7 111.00(19) . . ?
N5 C15 N6 119.32(17) . . ?
N5 C15 C16 100.89(16) . . ?
N6 C15 C16 102.84(16) . . ?
O00G C5 N12 121.4(2) . . ?
O00G C5 N10 128.4(2) . . ?
N10 C5 N12 110.19(19) . . ?
N8 C16 N7 113.09(18) . . ?
N8 C16 C15 103.06(17) . . ?
N7 C16 C15 100.21(16) . . ?
N8 C30 N9 117.63(17) . . ?
N17 C34 N15 111.61(15) . . ?
N12 C18 N11 110.88(16) . . ?
N12 C18 C17 103.52(16) . . ?
N11 C18 C17 100.25(14) . . ?
N18 C21 N17 115.81(16) . . ?
N18 C21 C22 105.95(16) . . ?
N17 C21 C22 101.25(15) . . ?
O00H C11 N24 120.89(19) . . ?
O00H C11 N22 128.80(19) . . ?
N24 C11 N22 110.31(17) . . ?
O00B C35 N17 125.6(2) . . ?
O00B C35 N19 124.88(19) . . ?
N17 C35 N19 109.15(17) . . ?
N10 C1AA N7 111.96(17) . . ?
N22 C10 N20 114.19(16) . . ?
O00T C9 N18 132.9(2) . . ?
O00T C9 N20 125.1(2) . . ?
N20 C9 N18 101.83(17) . . ?
C4 S1 C3 87.55(19) . . ?
C2 C3 S1 113.5(3) . . ?
C1 C4 S1 123.6(3) . . ?
C4 C1 C2 104.0(3) . . ?
C3 C2 C1 108.0(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.991 -0.746 -0.024 1707.0 924.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(18)
2 0.41(18)
# start Validation Reply Form
_vrf_PLAT097_t_a                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.47 eA-3  
RESPONSE: The residual density is located at the center of the 
thiophene molecule and does not affect the structure.
;
# end Validation Reply Form
