# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hy20241121b_0m
_database_code_depnum_ccdc_archive 'CCDC 2433158'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Gong'
;Tianjin University
China
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 N3 S2'
_chemical_formula_sum            'C29 H19 N3 S2'
_chemical_formula_weight         473.59
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3395(18)
_cell_length_b                   13.109(2)
_cell_length_c                   17.441(3)
_cell_angle_alpha                76.602(17)
_cell_angle_beta                 82.157(5)
_cell_angle_gamma                79.601(6)
_cell_volume                     2250.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8411.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48090
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.145
_diffrn_reflns_theta_max         25.145
_diffrn_reflns_theta_min         2.012
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5381
_reflns_number_total             8010
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0934P)²+7.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2305
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9797(12)
 0.0203(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C00N(H00N), C00S(H00S), C00T(H00T), C011(H011), C014(H014),
 C016(H016), C017(H017), C018(H018), C01F(H01F), C01G(H01G), C01I(H01I),
 C01L(H01L), C01Q(H01Q), C01T(H01T), C01X(H01X), C026(H026), C027(H027),
 C028(H028), C00K(H00K), C00U(H00U), C00X(H00X), C015(H015), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01H(H01H), C01K(H01K), C01M(H01M),
 C01O(H01O), C01P(H01P), C01U(H01U), C01W(H01W), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C02N(H02N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.10309(14) -0.41179(11) -0.88493(8) 0.0298(3) Uani 1 1 d . . . . .
S002 S -0.74167(12) 0.13787(11) -0.80958(8) 0.0287(3) Uani 1 1 d . . . . .
N00B N -0.1064(4) -0.0550(3) -0.8899(3) 0.0276(10) Uani 1 1 d . . . . .
N00D N -0.4653(4) 0.0422(3) -0.8598(3) 0.0240(10) Uani 1 1 d . . . . .
C29 C 0.0226(5) -0.2040(4) -1.0888(3) 0.0238(11) Uani 1 1 d . . . . .
H29 H -0.004371 -0.131421 -1.105107 0.029 Uiso 1 1 calc R U . . .
N1 N 0.0175(4) -0.1844(3) -0.9520(2) 0.0217(9) Uani 1 1 d . . . . .
C00F C -0.6252(5) 0.2059(4) -0.8760(3) 0.0243(11) Uani 1 1 d . . . . .
C00H C -0.5008(5) 0.1519(4) -0.8963(3) 0.0235(11) Uani 1 1 d . . . . .
C00I C 0.0380(5) -0.2488(4) -1.0096(3) 0.0220(11) Uani 1 1 d . . . . .
C00J C 0.1207(4) -0.2020(4) -0.9007(3) 0.0200(11) Uani 1 1 d . . . . .
C00N C -0.3403(5) -0.0829(4) -0.9379(3) 0.0251(12) Uani 1 1 d . . . . .
H00N H -0.418439 -0.092109 -0.954385 0.030 Uiso 1 1 calc R U . . .
C00P C -0.3424(5) -0.0138(4) -0.8890(3) 0.0251(12) Uani 1 1 d . . . . .
C00Q C -0.1050(5) -0.1249(4) -0.9354(3) 0.0210(11) Uani 1 1 d . . . . .
C00R C 0.1660(5) -0.3058(4) -0.8639(3) 0.0249(11) Uani 1 1 d . . . . .
C00S C 0.1798(5) -0.1196(5) -0.8910(3) 0.0294(12) Uani 1 1 d . . . . .
H00S H 0.152582 -0.050481 -0.917663 0.035 Uiso 1 1 calc R U . . .
C00T C -0.2204(5) -0.1386(4) -0.9625(3) 0.0238(11) Uani 1 1 d . . . . .
H00T H -0.216974 -0.184471 -0.996464 0.029 Uiso 1 1 calc R U . . .
C00Z C 0.0838(5) -0.3570(4) -0.9855(3) 0.0199(10) Uani 1 1 d . . . . .
C010 C -0.6324(5) 0.0503(4) -0.7459(3) 0.0242(11) Uani 1 1 d . . . . .
C011 C -0.2237(5) -0.0020(4) -0.8675(3) 0.0306(13) Uani 1 1 d . . . . .
H011 H -0.224830 0.045785 -0.835366 0.037 Uiso 1 1 calc R U . . .
C014 C 0.1129(5) -0.4208(4) -1.0421(3) 0.0297(12) Uani 1 1 d . . . . .
H014 H 0.146169 -0.492465 -1.026941 0.036 Uiso 1 1 calc R U . . .
C016 C 0.0477(5) -0.2688(4) -1.1433(3) 0.0285(12) Uani 1 1 d . . . . .
H016 H 0.034748 -0.239565 -1.196121 0.034 Uiso 1 1 calc R U . . .
C017 C -0.6603(6) 0.3124(4) -0.9099(3) 0.0319(13) Uani 1 1 d . . . . .
H017 H -0.742052 0.348503 -0.894200 0.038 Uiso 1 1 calc R U . . .
C018 C -0.6732(6) 0.0219(4) -0.6662(3) 0.0320(13) Uani 1 1 d . . . . .
H018 H -0.754152 0.053852 -0.645818 0.038 Uiso 1 1 calc R U . . .
C01F C 0.2800(5) -0.1407(5) -0.8414(4) 0.0356(14) Uani 1 1 d . . . . .
H01F H 0.319513 -0.085591 -0.834425 0.043 Uiso 1 1 calc R U . . .
C01G C -0.4340(6) -0.0738(4) -0.7273(4) 0.0329(13) Uani 1 1 d . . . . .
H01G H -0.353352 -0.106984 -0.747157 0.039 Uiso 1 1 calc R U . . .
C01I C -0.4154(5) 0.2063(5) -0.9530(3) 0.0318(13) Uani 1 1 d . . . . .
H01I H -0.332244 0.171453 -0.967610 0.038 Uiso 1 1 calc R U . . .
C01L C 0.3211(6) -0.2439(5) -0.8024(4) 0.0410(16) Uani 1 1 d . . . . .
H01L H 0.386833 -0.257418 -0.768355 0.049 Uiso 1 1 calc R U . . .
C01Q C 0.2660(5) -0.3261(5) -0.8134(3) 0.0331(13) Uani 1 1 d . . . . .
H01Q H 0.294867 -0.395178 -0.787394 0.040 Uiso 1 1 calc R U . . .
C01R C -0.5089(5) 0.0059(4) -0.7776(3) 0.0242(11) Uani 1 1 d . . . . .
C01T C 0.0920(5) -0.3769(5) -1.1202(3) 0.0307(13) Uani 1 1 d . . . . .
H01T H 0.107614 -0.419612 -1.157343 0.037 Uiso 1 1 calc R U . . .
C01X C -0.4776(6) -0.1046(4) -0.6479(3) 0.0351(14) Uani 1 1 d . . . . .
H01X H -0.427654 -0.159909 -0.615632 0.042 Uiso 1 1 calc R U . . .
C026 C -0.5935(6) -0.0543(5) -0.6165(3) 0.0341(13) Uani 1 1 d . . . . .
H026 H -0.618662 -0.071086 -0.562395 0.041 Uiso 1 1 calc R U . . .
C027 C -0.4529(6) 0.3128(5) -0.9883(4) 0.0393(15) Uani 1 1 d . . . . .
H027 H -0.395098 0.348214 -1.026537 0.047 Uiso 1 1 calc R U . . .
C028 C -0.5747(6) 0.3653(5) -0.9667(4) 0.0405(15) Uani 1 1 d . . . . .
H028 H -0.599676 0.436259 -0.990251 0.049 Uiso 1 1 calc R U . . .
S003 S -1.24395(13) -0.18274(13) -0.48979(9) 0.0366(4) Uani 1 1 d . . . . .
S004 S -0.40862(15) -0.47936(14) -0.80972(9) 0.0415(4) Uani 1 1 d . . . . .
N00A N -0.4742(4) -0.4906(3) -0.6373(3) 0.0279(10) Uani 1 1 d . . . . .
N00C N -0.6036(4) -0.3514(4) -0.5880(3) 0.0311(11) Uani 1 1 d . . . . .
N00E N -0.9637(4) -0.2783(4) -0.5389(3) 0.0287(10) Uani 1 1 d . . . . .
C00G C -1.1306(5) -0.2629(4) -0.4258(3) 0.0273(12) Uani 1 1 d . . . . .
C00K C -0.8344(5) -0.4311(4) -0.5884(3) 0.0288(12) Uani 1 1 d . . . . .
H00K H -0.911576 -0.457932 -0.588801 0.035 Uiso 1 1 calc R U . . .
C00L C -0.5990(5) -0.4414(4) -0.6113(3) 0.0238(11) Uani 1 1 d . . . . .
C00M C -0.4581(5) -0.5914(4) -0.6593(3) 0.0285(12) Uani 1 1 d . . . . .
C00U C -0.3073(5) -0.3850(4) -0.6251(4) 0.0344(14) Uani 1 1 d . . . . .
H00U H -0.328741 -0.396209 -0.570532 0.041 Uiso 1 1 calc R U . . .
C00V C -1.0039(5) -0.3033(4) -0.4566(3) 0.0263(12) Uani 1 1 d . . . . .
C00W C -0.8394(5) -0.3362(4) -0.5654(3) 0.0278(12) Uani 1 1 d . . . . .
C00X C -0.7131(5) -0.4854(4) -0.6106(3) 0.0294(12) Uani 1 1 d . . . . .
H00X H -0.707161 -0.550244 -0.624950 0.035 Uiso 1 1 calc R U . . .
C00Y C -0.3346(5) -0.4151(4) -0.7526(3) 0.0314(13) Uani 1 1 d . . . . .
C012 C -0.3720(5) -0.4282(4) -0.6708(3) 0.0290(12) Uani 1 1 d . . . . .
C015 C -0.4708(5) -0.6825(4) -0.6016(4) 0.0324(13) Uani 1 1 d . . . . .
H015 H -0.490172 -0.678875 -0.548550 0.039 Uiso 1 1 calc R U . . .
C019 C -0.4251(5) -0.5963(5) -0.7394(3) 0.0301(13) Uani 1 1 d . . . . .
C01B C -1.0874(6) -0.3623(4) -0.2961(3) 0.0322(13) Uani 1 1 d . . . . .
H01B H -1.115962 -0.384365 -0.242804 0.039 Uiso 1 1 calc R U . . .
C01C C -0.9886(6) -0.0337(5) -0.7016(3) 0.0399(15) Uani 1 1 d . . . . .
H01C H -0.940940 -0.005810 -0.748582 0.048 Uiso 1 1 calc R U . . .
C01D C -1.1704(6) -0.2900(5) -0.3456(3) 0.0333(13) Uani 1 1 d . . . . .
H01D H -1.252399 -0.259682 -0.325175 0.040 Uiso 1 1 calc R U . . .
C01E C -0.7223(5) -0.3011(5) -0.5653(3) 0.0326(13) Uani 1 1 d . . . . .
H01E H -0.725457 -0.238385 -0.548382 0.039 Uiso 1 1 calc R U . . .
C01H C -0.2368(6) -0.3541(5) -0.7881(4) 0.0409(16) Uani 1 1 d . . . . .
H01H H -0.212999 -0.343756 -0.842367 0.049 Uiso 1 1 calc R U . . .
C01K C -0.4540(6) -0.7802(5) -0.6245(4) 0.0405(15) Uani 1 1 d . . . . .
H01K H -0.464376 -0.841665 -0.586495 0.049 Uiso 1 1 calc R U . . .
C01M C -0.1750(6) -0.3087(5) -0.7411(5) 0.0496(19) Uani 1 1 d . . . . .
H01M H -0.109825 -0.267528 -0.764145 0.060 Uiso 1 1 calc R U . . .
C01O C -1.1772(6) -0.0231(5) -0.6091(3) 0.0383(15) Uani 1 1 d . . . . .
H01O H -1.256626 0.015424 -0.592625 0.046 Uiso 1 1 calc R U . . .
C01P C -0.4073(6) -0.6955(6) -0.7600(4) 0.0442(17) Uani 1 1 d . . . . .
H01P H -0.385125 -0.700642 -0.812659 0.053 Uiso 1 1 calc R U . . .
C01S C -1.0101(5) -0.1777(4) -0.5860(3) 0.0273(12) Uani 1 1 d . . . . .
C01U C -0.9214(6) -0.3720(5) -0.4041(4) 0.0371(14) Uani 1 1 d . . . . .
H01U H -0.836218 -0.398643 -0.422539 0.044 Uiso 1 1 calc R U . . .
C01V C -1.1335(5) -0.1231(5) -0.5652(3) 0.0290(12) Uani 1 1 d . . . . .
C01W C -1.1016(6) 0.0201(5) -0.6783(4) 0.0405(15) Uani 1 1 d . . . . .
H01W H -1.131582 0.086936 -0.707851 0.049 Uiso 1 1 calc R U . . .
C01Y C -0.9390(6) -0.1335(5) -0.6557(3) 0.0366(14) Uani 1 1 d . . . . .
H01Y H -0.858057 -0.169907 -0.672266 0.044 Uiso 1 1 calc R U . . .
C01Z C -0.2096(6) -0.3244(5) -0.6613(5) 0.0459(17) Uani 1 1 d . . . . .
H01Z H -0.167064 -0.294000 -0.630635 0.055 Uiso 1 1 calc R U . . .
C021 C -0.4225(6) -0.7855(5) -0.7024(4) 0.0437(16) Uani 1 1 d . . . . .
H021 H -0.411206 -0.850847 -0.716740 0.052 Uiso 1 1 calc R U . . .
C02N C -0.9648(6) -0.4012(5) -0.3249(3) 0.0379(14) Uani 1 1 d . . . . .
H02N H -0.908810 -0.448323 -0.290777 0.045 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
S001 C00R 1.765(6) . ?
S001 C00Z 1.758(5) . ?
S002 C00F 1.765(5) . ?
S002 C010 1.764(5) . ?
N00B C00Q 1.342(7) . ?
N00B C011 1.341(7) . ?
N00D C00H 1.433(6) . ?
N00D C00P 1.439(6) . ?
N00D C01R 1.440(7) . ?
C29 H29 0.9300 . ?
C29 C00I 1.390(7) . ?
C29 C016 1.385(7) . ?
N1 C00I 1.426(6) . ?
N1 C00J 1.438(6) . ?
N1 C00Q 1.395(6) . ?
C00F C00H 1.395(7) . ?
C00F C017 1.387(7) . ?
C00H C01I 1.389(8) . ?
C00I C00Z 1.396(7) . ?
C00J C00R 1.390(7) . ?
C00J C00S 1.385(7) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.377(7) . ?
C00N C00T 1.388(7) . ?
C00P C011 1.375(7) . ?
C00Q C00T 1.396(7) . ?
C00R C01Q 1.398(7) . ?
C00S H00S 0.9300 . ?
C00S C01F 1.388(8) . ?
C00T H00T 0.9300 . ?
C00Z C014 1.405(7) . ?
C010 C018 1.380(8) . ?
C010 C01R 1.401(7) . ?
C011 H011 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01T 1.381(8) . ?
C016 H016 0.9300 . ?
C016 C01T 1.390(8) . ?
C017 H017 0.9300 . ?
C017 C028 1.383(8) . ?
C018 H018 0.9300 . ?
C018 C026 1.387(8) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.385(9) . ?
C01G H01G 0.9300 . ?
C01G C01R 1.389(7) . ?
C01G C01X 1.385(8) . ?
C01I H01I 0.9300 . ?
C01I C027 1.397(8) . ?
C01L H01L 0.9300 . ?
C01L C01Q 1.367(9) . ?
C01Q H01Q 0.9300 . ?
C01T H01T 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C026 1.369(8) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C028 1.371(8) . ?
C028 H028 0.9300 . ?
S003 C00G 1.758(6) . ?
S003 C01V 1.755(5) . ?
S004 C00Y 1.766(6) . ?
S004 C019 1.746(6) . ?
N00A C00L 1.401(6) . ?
N00A C00M 1.436(7) . ?
N00A C012 1.431(7) . ?
N00C C00L 1.324(7) . ?
N00C C01E 1.339(7) . ?
N00E C00V 1.417(7) . ?
N00E C00W 1.446(7) . ?
N00E C01S 1.421(7) . ?
C00G C00V 1.405(7) . ?
C00G C01D 1.385(8) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.383(8) . ?
C00K C00X 1.379(7) . ?
C00L C00X 1.402(8) . ?
C00M C015 1.385(8) . ?
C00M C019 1.406(8) . ?
C00U H00U 0.9300 . ?
C00U C012 1.378(8) . ?
C00U C01Z 1.390(9) . ?
C00V C01U 1.389(8) . ?
C00W C01E 1.371(8) . ?
C00X H00X 0.9300 . ?
C00Y C012 1.404(8) . ?
C00Y C01H 1.392(8) . ?
C015 H015 0.9300 . ?
C015 C01K 1.403(8) . ?
C019 C01P 1.403(9) . ?
C01B H01B 0.9300 . ?
C01B C01D 1.382(8) . ?
C01B C02N 1.354(8) . ?
C01C H01C 0.9300 . ?
C01C C01W 1.317(9) . ?
C01C C01Y 1.414(8) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01M 1.392(10) . ?
C01K H01K 0.9300 . ?
C01K C021 1.369(9) . ?
C01M H01M 0.9300 . ?
C01M C01Z 1.365(10) . ?
C01O H01O 0.9300 . ?
C01O C01V 1.387(8) . ?
C01O C01W 1.406(9) . ?
C01P H01P 0.9300 . ?
C01P C021 1.378(10) . ?
C01S C01V 1.391(7) . ?
C01S C01Y 1.392(8) . ?
C01U H01U 0.9300 . ?
C01U C02N 1.380(8) . ?
C01W H01W 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C021 H021 0.9300 . ?
C02N H02N 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
C00Z S001 C00R 97.6(2) . . ?
C010 S002 C00F 98.8(2) . . ?
C011 N00B C00Q 117.8(4) . . ?
C00H N00D C00P 117.9(4) . . ?
C00H N00D C01R 119.0(4) . . ?
C00P N00D C01R 116.1(4) . . ?
C00I C29 H29 120.4 . . ?
C016 C29 H29 120.4 . . ?
C016 C29 C00I 119.2(5) . . ?
C00I N1 C00J 115.8(4) . . ?
C00Q N1 C00I 121.9(4) . . ?
C00Q N1 C00J 121.1(4) . . ?
C00H C00F S002 120.1(4) . . ?
C017 C00F S002 119.4(4) . . ?
C017 C00F C00H 120.4(5) . . ?
C00F C00H N00D 119.8(5) . . ?
C01I C00H N00D 121.9(4) . . ?
C01I C00H C00F 118.4(5) . . ?
C29 C00I N1 121.0(4) . . ?
C29 C00I C00Z 120.5(5) . . ?
C00Z C00I N1 118.3(4) . . ?
C00R C00J N1 118.1(4) . . ?
C00S C00J N1 121.9(4) . . ?
C00S C00J C00R 120.0(5) . . ?
C00P C00N H00N 120.3 . . ?
C00P C00N C00T 119.4(5) . . ?
C00T C00N H00N 120.3 . . ?
C00N C00P N00D 120.9(4) . . ?
C011 C00P N00D 121.2(5) . . ?
C011 C00P C00N 117.8(5) . . ?
N00B C00Q N1 116.0(4) . . ?
N00B C00Q C00T 121.6(4) . . ?
N1 C00Q C00T 122.4(5) . . ?
C00J C00R S001 119.9(4) . . ?
C00J C00R C01Q 119.7(5) . . ?
C01Q C00R S001 120.3(4) . . ?
C00J C00S H00S 120.1 . . ?
C00J C00S C01F 119.7(5) . . ?
C01F C00S H00S 120.1 . . ?
C00N C00T C00Q 119.0(5) . . ?
C00N C00T H00T 120.5 . . ?
C00Q C00T H00T 120.5 . . ?
C00I C00Z S001 119.7(4) . . ?
C00I C00Z C014 119.3(5) . . ?
C014 C00Z S001 120.9(4) . . ?
C018 C010 S002 119.3(4) . . ?
C018 C010 C01R 121.0(5) . . ?
C01R C010 S002 119.6(4) . . ?
N00B C011 C00P 124.3(5) . . ?
N00B C011 H011 117.9 . . ?
C00P C011 H011 117.9 . . ?
C00Z C014 H014 120.0 . . ?
C01T C014 C00Z 120.0(5) . . ?
C01T C014 H014 120.0 . . ?
C29 C016 H016 119.5 . . ?
C29 C016 C01T 121.0(5) . . ?
C01T C016 H016 119.5 . . ?
C00F C017 H017 119.8 . . ?
C028 C017 C00F 120.5(5) . . ?
C028 C017 H017 119.8 . . ?
C010 C018 H018 119.9 . . ?
C010 C018 C026 120.1(5) . . ?
C026 C018 H018 119.9 . . ?
C00S C01F H01F 120.0 . . ?
C01L C01F C00S 119.9(6) . . ?
C01L C01F H01F 120.0 . . ?
C01R C01G H01G 119.5 . . ?
C01X C01G H01G 119.5 . . ?
C01X C01G C01R 121.0(5) . . ?
C00H C01I H01I 119.6 . . ?
C00H C01I C027 120.8(5) . . ?
C027 C01I H01I 119.6 . . ?
C01F C01L H01L 119.6 . . ?
C01Q C01L C01F 120.7(5) . . ?
C01Q C01L H01L 119.6 . . ?
C00R C01Q H01Q 120.1 . . ?
C01L C01Q C00R 119.8(5) . . ?
C01L C01Q H01Q 120.1 . . ?
C010 C01R N00D 119.8(4) . . ?
C01G C01R N00D 122.6(5) . . ?
C01G C01R C010 117.6(5) . . ?
C014 C01T C016 119.8(5) . . ?
C014 C01T H01T 120.1 . . ?
C016 C01T H01T 120.1 . . ?
C01G C01X H01X 119.7 . . ?
C026 C01X C01G 120.6(5) . . ?
C026 C01X H01X 119.7 . . ?
C018 C026 H026 120.3 . . ?
C01X C026 C018 119.4(5) . . ?
C01X C026 H026 120.3 . . ?
C01I C027 H027 119.9 . . ?
C028 C027 C01I 120.2(5) . . ?
C028 C027 H027 119.9 . . ?
C017 C028 H028 120.1 . . ?
C027 C028 C017 119.7(5) . . ?
C027 C028 H028 120.1 . . ?
C01V S003 C00G 99.6(3) . . ?
C019 S004 C00Y 98.3(3) . . ?
C00L N00A C00M 121.0(4) . . ?
C00L N00A C012 119.9(4) . . ?
C012 N00A C00M 115.0(4) . . ?
C00L N00C C01E 117.9(5) . . ?
C00V N00E C00W 116.3(4) . . ?
C00V N00E C01S 120.8(4) . . ?
C01S N00E C00W 118.4(4) . . ?
C00V C00G S003 120.1(4) . . ?
C01D C00G S003 119.1(4) . . ?
C01D C00G C00V 120.7(5) . . ?
C00W C00K H00K 120.5 . . ?
C00X C00K H00K 120.5 . . ?
C00X C00K C00W 119.0(5) . . ?
N00A C00L C00X 121.2(5) . . ?
N00C C00L N00A 116.8(5) . . ?
N00C C00L C00X 121.9(5) . . ?
C015 C00M N00A 119.9(5) . . ?
C015 C00M C019 121.0(5) . . ?
C019 C00M N00A 119.0(5) . . ?
C012 C00U H00U 120.4 . . ?
C012 C00U C01Z 119.3(6) . . ?
C01Z C00U H00U 120.4 . . ?
C00G C00V N00E 121.0(5) . . ?
C01U C00V N00E 121.2(5) . . ?
C01U C00V C00G 117.7(5) . . ?
C00K C00W N00E 121.1(5) . . ?
C01E C00W N00E 121.0(5) . . ?
C01E C00W C00K 117.9(5) . . ?
C00K C00X C00L 119.0(5) . . ?
C00K C00X H00X 120.5 . . ?
C00L C00X H00X 120.5 . . ?
C012 C00Y S004 119.8(4) . . ?
C01H C00Y S004 120.1(5) . . ?
C01H C00Y C012 120.1(6) . . ?
C00U C012 N00A 122.0(5) . . ?
C00U C012 C00Y 119.9(5) . . ?
C00Y C012 N00A 118.0(5) . . ?
C00M C015 H015 120.5 . . ?
C00M C015 C01K 118.9(6) . . ?
C01K C015 H015 120.5 . . ?
C00M C019 S004 119.2(4) . . ?
C01P C019 S004 122.3(5) . . ?
C01P C019 C00M 118.5(6) . . ?
C01D C01B H01B 119.9 . . ?
C02N C01B H01B 119.9 . . ?
C02N C01B C01D 120.2(5) . . ?
C01W C01C H01C 119.7 . . ?
C01W C01C C01Y 120.6(5) . . ?
C01Y C01C H01C 119.7 . . ?
C00G C01D H01D 120.2 . . ?
C01B C01D C00G 119.6(5) . . ?
C01B C01D H01D 120.2 . . ?
N00C C01E C00W 124.2(5) . . ?
N00C C01E H01E 117.9 . . ?
C00W C01E H01E 117.9 . . ?
C00Y C01H H01H 120.5 . . ?
C01M C01H C00Y 119.0(6) . . ?
C01M C01H H01H 120.5 . . ?
C015 C01K H01K 119.8 . . ?
C021 C01K C015 120.4(6) . . ?
C021 C01K H01K 119.8 . . ?
C01H C01M H01M 119.8 . . ?
C01Z C01M C01H 120.4(6) . . ?
C01Z C01M H01M 119.8 . . ?
C01V C01O H01O 119.9 . . ?
C01V C01O C01W 120.1(5) . . ?
C01W C01O H01O 119.9 . . ?
C019 C01P H01P 119.9 . . ?
C021 C01P C019 120.1(6) . . ?
C021 C01P H01P 119.9 . . ?
C01V C01S N00E 119.9(5) . . ?
C01V C01S C01Y 118.0(5) . . ?
C01Y C01S N00E 122.1(5) . . ?
C00V C01U H01U 119.7 . . ?
C02N C01U C00V 120.6(5) . . ?
C02N C01U H01U 119.7 . . ?
C01O C01V S003 118.1(4) . . ?
C01O C01V C01S 120.2(5) . . ?
C01S C01V S003 121.5(4) . . ?
C01C C01W C01O 120.2(6) . . ?
C01C C01W H01W 119.9 . . ?
C01O C01W H01W 119.9 . . ?
C01C C01Y H01Y 119.7 . . ?
C01S C01Y C01C 120.6(5) . . ?
C01S C01Y H01Y 119.7 . . ?
C00U C01Z H01Z 119.4 . . ?
C01M C01Z C00U 121.2(7) . . ?
C01M C01Z H01Z 119.4 . . ?
C01K C021 C01P 121.0(6) . . ?
C01K C021 H021 119.5 . . ?
C01P C021 H021 119.5 . . ?
C01B C02N C01U 121.0(5) . . ?
C01B C02N H02N 119.5 . . ?
C01U C02N H02N 119.5 . . ?

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
S001 C00R C01Q C01L 174.9(4) . . . . ?
S001 C00Z C014 C01T 177.4(4) . . . . ?
S002 C00F C00H N00D -3.3(7) . . . . ?
S002 C00F C00H C01I 175.5(4) . . . . ?
S002 C00F C017 C028 -174.9(5) . . . . ?
S002 C010 C018 C026 174.0(4) . . . . ?
S002 C010 C01R N00D 8.0(7) . . . . ?
S002 C010 C01R C01G -171.1(4) . . . . ?
N00B C00Q C00T C00N -3.6(8) . . . . ?
N00D C00H C01I C027 179.3(5) . . . . ?
N00D C00P C011 N00B 177.2(5) . . . . ?
C29 C00I C00Z S001 179.8(4) . . . . ?
C29 C00I C00Z C014 -0.7(7) . . . . ?
C29 C016 C01T C014 -0.7(8) . . . . ?
N1 C00I C00Z S001 4.6(6) . . . . ?
N1 C00I C00Z C014 -175.9(4) . . . . ?
N1 C00J C00R S001 3.3(6) . . . . ?
N1 C00J C00R C01Q -179.8(5) . . . . ?
N1 C00J C00S C01F -179.3(5) . . . . ?
N1 C00Q C00T C00N 174.5(5) . . . . ?
C00F S002 C010 C018 145.7(5) . . . . ?
C00F S002 C010 C01R -38.1(5) . . . . ?
C00F C00H C01I C027 0.6(8) . . . . ?
C00F C017 C028 C027 -1.7(9) . . . . ?
C00H N00D C00P C00N -103.0(6) . . . . ?
C00H N00D C00P C011 78.5(6) . . . . ?
C00H N00D C01R C010 34.9(7) . . . . ?
C00H N00D C01R C01G -146.1(5) . . . . ?
C00H C00F C017 C028 2.8(9) . . . . ?
C00H C01I C027 C028 0.6(9) . . . . ?
C00I C29 C016 C01T -2.1(8) . . . . ?
C00I N1 C00J C00R -49.1(6) . . . . ?
C00I N1 C00J C00S 127.1(5) . . . . ?
C00I N1 C00Q N00B -169.7(5) . . . . ?
C00I N1 C00Q C00T 12.0(7) . . . . ?
C00I C00Z C014 C01T -2.1(8) . . . . ?
C00J N1 C00I C29 -130.5(5) . . . . ?
C00J N1 C00I C00Z 44.8(6) . . . . ?
C00J N1 C00Q N00B 23.8(7) . . . . ?
C00J N1 C00Q C00T -154.4(5) . . . . ?
C00J C00R C01Q C01L -1.9(8) . . . . ?
C00J C00S C01F C01L 0.5(8) . . . . ?
C00N C00P C011 N00B -1.4(9) . . . . ?
C00P N00D C00H C00F 172.9(5) . . . . ?
C00P N00D C00H C01I -5.8(7) . . . . ?
C00P N00D C01R C010 -174.9(5) . . . . ?
C00P N00D C01R C01G 4.1(7) . . . . ?
C00P C00N C00T C00Q 1.4(8) . . . . ?
C00Q N00B C011 C00P -0.8(8) . . . . ?
C00Q N1 C00I C29 62.4(7) . . . . ?
C00Q N1 C00I C00Z -122.4(5) . . . . ?
C00Q N1 C00J C00R 118.1(5) . . . . ?
C00Q N1 C00J C00S -65.6(6) . . . . ?
C00R S001 C00Z C00I -39.3(4) . . . . ?
C00R S001 C00Z C014 141.2(4) . . . . ?
C00R C00J C00S C01F -3.2(8) . . . . ?
C00S C00J C00R S001 -173.0(4) . . . . ?
C00S C00J C00R C01Q 3.8(7) . . . . ?
C00S C01F C01L C01Q 1.4(9) . . . . ?
C00T C00N C00P N00D -177.5(5) . . . . ?
C00T C00N C00P C011 1.0(8) . . . . ?
C00Z S001 C00R C00J 35.1(4) . . . . ?
C00Z S001 C00R C01Q -141.7(4) . . . . ?
C00Z C014 C01T C016 2.8(8) . . . . ?
C010 S002 C00F C00H 35.9(5) . . . . ?
C010 S002 C00F C017 -146.4(5) . . . . ?
C010 C018 C026 C01X -3.2(9) . . . . ?
C011 N00B C00Q N1 -175.0(5) . . . . ?
C011 N00B C00Q C00T 3.3(8) . . . . ?
C016 C29 C00I N1 177.9(4) . . . . ?
C016 C29 C00I C00Z 2.7(7) . . . . ?
C017 C00F C00H N00D 179.0(5) . . . . ?
C017 C00F C00H C01I -2.2(8) . . . . ?
C018 C010 C01R N00D -175.8(5) . . . . ?
C018 C010 C01R C01G 5.1(8) . . . . ?
C01F C01L C01Q C00R -0.7(9) . . . . ?
C01G C01X C026 C018 5.5(9) . . . . ?
C01I C027 C028 C017 0.0(10) . . . . ?
C01R N00D C00H C00F -37.5(7) . . . . ?
C01R N00D C00H C01I 143.9(5) . . . . ?
C01R N00D C00P C00N 106.5(6) . . . . ?
C01R N00D C00P C011 -72.0(7) . . . . ?
C01R C010 C018 C026 -2.2(8) . . . . ?
C01R C01G C01X C026 -2.4(9) . . . . ?
C01X C01G C01R N00D 178.1(5) . . . . ?
C01X C01G C01R C010 -2.8(8) . . . . ?
S003 C00G C00V N00E 1.6(7) . . . . ?
S003 C00G C00V C01U -175.7(4) . . . . ?
S003 C00G C01D C01B 172.8(5) . . . . ?
S004 C00Y C012 N00A -2.6(6) . . . . ?
S004 C00Y C012 C00U 175.0(4) . . . . ?
S004 C00Y C01H C01M -176.7(4) . . . . ?
S004 C019 C01P C021 -179.4(5) . . . . ?
N00A C00L C00X C00K -176.7(5) . . . . ?
N00A C00M C015 C01K -179.7(5) . . . . ?
N00A C00M C019 S004 -1.5(7) . . . . ?
N00A C00M C019 C01P 178.9(5) . . . . ?
N00C C00L C00X C00K 2.9(8) . . . . ?
N00E C00V C01U C02N -175.8(5) . . . . ?
N00E C00W C01E N00C 179.0(5) . . . . ?
N00E C01S C01V S003 -8.9(7) . . . . ?
N00E C01S C01V C01O 177.4(5) . . . . ?
N00E C01S C01Y C01C 179.4(5) . . . . ?
C00G S003 C01V C01O -151.9(5) . . . . ?
C00G S003 C01V C01S 34.2(5) . . . . ?
C00G C00V C01U C02N 1.6(9) . . . . ?
C00K C00W C01E N00C 1.9(9) . . . . ?
C00L N00A C00M C015 -71.6(7) . . . . ?
C00L N00A C00M C019 110.5(6) . . . . ?
C00L N00A C012 C00U 73.5(7) . . . . ?
C00L N00A C012 C00Y -109.0(6) . . . . ?
C00L N00C C01E C00W -0.7(9) . . . . ?
C00M N00A C00L N00C 176.3(5) . . . . ?
C00M N00A C00L C00X -4.1(7) . . . . ?
C00M N00A C012 C00U -129.0(5) . . . . ?
C00M N00A C012 C00Y 48.6(6) . . . . ?
C00M C015 C01K C021 1.5(8) . . . . ?
C00M C019 C01P C021 0.2(8) . . . . ?
C00V N00E C00W C00K 90.0(6) . . . . ?
C00V N00E C00W C01E -87.1(7) . . . . ?
C00V N00E C01S C01V -29.4(8) . . . . ?
C00V N00E C01S C01Y 154.2(5) . . . . ?
C00V C00G C01D C01B -3.8(9) . . . . ?
C00V C01U C02N C01B -1.2(10) . . . . ?
C00W N00E C00V C00G -171.2(5) . . . . ?
C00W N00E C00V C01U 6.1(8) . . . . ?
C00W N00E C01S C01V 175.6(5) . . . . ?
C00W N00E C01S C01Y -0.8(8) . . . . ?
C00W C00K C00X C00L -1.7(8) . . . . ?
C00X C00K C00W N00E -177.8(5) . . . . ?
C00X C00K C00W C01E -0.6(8) . . . . ?
C00Y S004 C019 C00M 37.3(5) . . . . ?
C00Y S004 C019 C01P -143.1(5) . . . . ?
C00Y C01H C01M C01Z 0.3(9) . . . . ?
C012 N00A C00L N00C -27.5(7) . . . . ?
C012 N00A C00L C00X 152.1(5) . . . . ?
C012 N00A C00M C015 131.2(5) . . . . ?
C012 N00A C00M C019 -46.7(7) . . . . ?
C012 C00U C01Z C01M -1.3(9) . . . . ?
C012 C00Y C01H C01M 1.5(8) . . . . ?
C015 C00M C019 S004 -179.4(4) . . . . ?
C015 C00M C019 C01P 1.0(8) . . . . ?
C015 C01K C021 C01P -0.3(9) . . . . ?
C019 S004 C00Y C012 -35.5(5) . . . . ?
C019 S004 C00Y C01H 142.7(5) . . . . ?
C019 C00M C015 C01K -1.9(8) . . . . ?
C019 C01P C021 C01K -0.5(9) . . . . ?
C01D C00G C00V N00E 178.3(5) . . . . ?
C01D C00G C00V C01U 0.9(8) . . . . ?
C01D C01B C02N C01U -1.8(10) . . . . ?
C01E N00C C00L N00A 177.9(5) . . . . ?
C01E N00C C00L C00X -1.7(8) . . . . ?
C01H C00Y C012 N00A 179.2(5) . . . . ?
C01H C00Y C012 C00U -3.2(8) . . . . ?
C01H C01M C01Z C00U -0.4(9) . . . . ?
C01S N00E C00V C00G 33.3(8) . . . . ?
C01S N00E C00V C01U -149.4(5) . . . . ?
C01S N00E C00W C00K -113.8(6) . . . . ?
C01S N00E C00W C01E 69.1(7) . . . . ?
C01V S003 C00G C00V -30.3(5) . . . . ?
C01V S003 C00G C01D 153.1(5) . . . . ?
C01V C01O C01W C01C -0.5(10) . . . . ?
C01V C01S C01Y C01C 2.9(9) . . . . ?
C01W C01C C01Y C01S 1.4(10) . . . . ?
C01W C01O C01V S003 -169.0(5) . . . . ?
C01W C01O C01V C01S 4.9(9) . . . . ?
C01Y C01C C01W C01O -2.6(10) . . . . ?
C01Y C01S C01V S003 167.7(5) . . . . ?
C01Y C01S C01V C01O -6.0(9) . . . . ?
C01Z C00U C012 N00A -179.5(5) . . . . ?
C01Z C00U C012 C00Y 3.0(8) . . . . ?
C02N C01B C01D C00G 4.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9797(12)
2 0.0203(12)

####################################################################### 
# 
# 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_jqh20241114a_0m
_database_code_depnum_ccdc_archive 'CCDC 2433159'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Gong'
;Tianjin University
China
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H18 N4 S2'
_chemical_formula_sum            'C28 H18 N4 S2'
_chemical_formula_weight         474.58
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.0506(6)
_cell_length_b                   12.4610(8)
_cell_length_c                   13.1961(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.123(2)
_cell_angle_gamma                90.00
_cell_volume                     2145.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4188
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.950
_cell_measurement_theta_min      2.260
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36078
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3729
_reflns_number_total             4678
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S001 S 0.36052(4) 0.20431(4) 0.17803(4) 0.02444(14) Uani 1 d . . .
S002 S 1.13600(4) 0.29740(4) 0.35797(4) 0.02561(15) Uani 1 d . . .
N003 N 0.56797(12) 0.11033(14) 0.21577(12) 0.0217(4) Uani 1 d . . .
N004 N 0.91341(12) 0.27835(13) 0.39973(12) 0.0197(3) Uani 1 d . . .
N005 N 0.68627(13) 0.12142(15) 0.34980(13) 0.0271(4) Uani 1 d . . .
N006 N 0.76937(13) 0.16592(15) 0.39735(13) 0.0266(4) Uani 1 d . . .
C007 C 0.44881(15) 0.17082(16) 0.08326(14) 0.0205(4) Uani 1 d . . .
C008 C 0.54340(14) 0.12703(16) 0.11099(14) 0.0199(4) Uani 1 d . . .
C009 C 0.79456(15) 0.27972(16) 0.25507(14) 0.0209(4) Uani 1 d . . .
H009 H 0.8318 0.3341 0.2247 0.025 Uiso 1 calc . . R
C00A C 0.97608(14) 0.21336(15) 0.46496(13) 0.0182(4) Uani 1 d . . .
C00B C 1.08220(14) 0.21760(16) 0.45398(14) 0.0200(4) Uani 1 d . . .
C00C C 0.65706(14) 0.15525(15) 0.25870(14) 0.0178(4) Uani 1 d . . .
C00D C 0.93626(15) 0.14872(16) 0.54055(14) 0.0209(4) Uani 1 d . . .
H00D H 0.8659 0.1471 0.5503 0.025 Uiso 1 calc . . R
C00E C 0.82304(13) 0.24036(15) 0.35170(14) 0.0180(4) Uani 1 d . . .
C00F C 0.71124(14) 0.23609(16) 0.20747(14) 0.0206(4) Uani 1 d . . .
H00F H 0.6906 0.2588 0.1431 0.025 Uiso 1 calc . . R
C00G C 0.39021(14) 0.10185(16) 0.26609(14) 0.0203(4) Uani 1 d . . .
C00H C 0.94640(14) 0.38527(16) 0.38081(14) 0.0189(4) Uani 1 d . . .
C00I C 1.04949(14) 0.40551(16) 0.36122(13) 0.0204(4) Uani 1 d . . .
C00J C 1.14649(15) 0.15785(17) 0.51792(15) 0.0235(4) Uani 1 d . . .
H00J H 1.2172 0.1630 0.5118 0.028 Uiso 1 calc . . R
C00K C 1.00059(16) 0.08662(17) 0.60159(14) 0.0236(4) Uani 1 d . . .
H00K H 0.9729 0.0418 0.6503 0.028 Uiso 1 calc . . R
C00L C 0.49037(14) 0.06370(16) 0.27704(14) 0.0193(4) Uani 1 d . . .
C00M C 0.51147(15) -0.01903(16) 0.34535(14) 0.0221(4) Uani 1 d . . .
H00M H 0.5766 -0.0492 0.3490 0.027 Uiso 1 calc . . R
C00N C 0.61122(15) 0.09748(17) 0.03610(15) 0.0233(4) Uani 1 d . . .
H00N H 0.6731 0.0647 0.0538 0.028 Uiso 1 calc . . R
C00O C 1.10581(16) 0.09104(17) 0.59042(15) 0.0248(4) Uani 1 d . . .
H00O H 1.1488 0.0494 0.6314 0.030 Uiso 1 calc . . R
C00P C 0.43510(16) -0.05639(17) 0.40794(15) 0.0259(4) Uani 1 d . . .
H00P H 0.4501 -0.1097 0.4553 0.031 Uiso 1 calc . . R
C00Q C 0.33694(16) -0.01499(17) 0.40054(15) 0.0264(4) Uani 1 d . . .
H00Q H 0.2869 -0.0384 0.4446 0.032 Uiso 1 calc . . R
C00R C 0.87795(15) 0.47105(17) 0.38223(15) 0.0237(4) Uani 1 d . . .
H00R H 0.8100 0.4590 0.3988 0.028 Uiso 1 calc . . R
C00S C 0.31305(15) 0.06147(17) 0.32745(15) 0.0246(4) Uani 1 d . . .
H00S H 0.2460 0.0858 0.3193 0.030 Uiso 1 calc . . R
C00T C 0.42359(16) 0.18770(17) -0.01835(15) 0.0256(4) Uani 1 d . . .
H00T H 0.3599 0.2158 -0.0367 0.031 Uiso 1 calc . . R
C00U C 0.58681(16) 0.11674(18) -0.06500(15) 0.0263(4) Uani 1 d . . .
H00U H 0.6333 0.0988 -0.1148 0.032 Uiso 1 calc . . R
C00V C 1.08196(16) 0.51001(17) 0.34133(15) 0.0258(4) Uani 1 d . . .
H00V H 1.1509 0.5237 0.3302 0.031 Uiso 1 calc . . R
C00W C 0.90982(17) 0.57389(17) 0.35929(15) 0.0277(5) Uani 1 d . . .
H00W H 0.8629 0.6300 0.3580 0.033 Uiso 1 calc . . R
C00X C 0.49374(17) 0.16245(18) -0.09210(15) 0.0282(5) Uani 1 d . . .
H00X H 0.4782 0.1763 -0.1599 0.034 Uiso 1 calc . . R
C00Y C 1.01184(18) 0.59326(17) 0.33819(16) 0.0288(5) Uani 1 d . . .
H00Y H 1.0331 0.6623 0.3219 0.035 Uiso 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
S001 C007 1.767(2) . ?
S001 C00G 1.764(2) . ?
S002 C00B 1.767(2) . ?
S002 C00I 1.759(2) . ?
N003 C008 1.429(2) . ?
N003 C00C 1.400(2) . ?
N003 C00L 1.431(2) . ?
N004 C00A 1.428(2) . ?
N004 C00E 1.410(2) . ?
N004 C00H 1.424(2) . ?
N005 N006 1.360(2) . ?
N005 C00C 1.323(2) . ?
N006 C00E 1.316(2) . ?
C007 C008 1.392(3) . ?
C007 C00T 1.390(3) . ?
C008 C00N 1.389(3) . ?
C009 H009 0.9300 . ?
C009 C00E 1.409(3) . ?
C009 C00F 1.359(3) . ?
C00A C00B 1.396(3) . ?
C00A C00D 1.391(3) . ?
C00B C00J 1.394(3) . ?
C00C C00F 1.411(3) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.388(3) . ?
C00F H00F 0.9300 . ?
C00G C00L 1.396(3) . ?
C00G C00S 1.398(3) . ?
C00H C00I 1.398(3) . ?
C00H C00R 1.393(3) . ?
C00I C00V 1.396(3) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.382(3) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.385(3) . ?
C00L C00M 1.393(3) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.387(3) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.386(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.383(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.387(3) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.383(3) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.385(3) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.382(3) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.383(3) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.387(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 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
C00G S001 C007 99.05(9) . . ?
C00I S002 C00B 98.58(9) . . ?
C008 N003 C00L 117.26(15) . . ?
C00C N003 C008 120.15(15) . . ?
C00C N003 C00L 121.66(15) . . ?
C00E N004 C00A 123.03(16) . . ?
C00E N004 C00H 119.24(15) . . ?
C00H N004 C00A 117.70(15) . . ?
C00C N005 N006 120.15(16) . . ?
C00E N006 N005 120.20(16) . . ?
C008 C007 S001 119.59(14) . . ?
C00T C007 S001 120.10(15) . . ?
C00T C007 C008 120.31(18) . . ?
C007 C008 N003 119.51(17) . . ?
C00N C008 N003 121.06(17) . . ?
C00N C008 C007 119.41(17) . . ?
C00E C009 H009 120.9 . . ?
C00F C009 H009 120.9 . . ?
C00F C009 C00E 118.27(17) . . ?
C00B C00A N004 118.28(17) . . ?
C00D C00A N004 122.90(17) . . ?
C00D C00A C00B 118.80(17) . . ?
C00A C00B S002 120.31(15) . . ?
C00J C00B S002 119.45(15) . . ?
C00J C00B C00A 120.23(18) . . ?
N003 C00C C00F 120.77(16) . . ?
N005 C00C N003 117.55(17) . . ?
N005 C00C C00F 121.65(17) . . ?
C00A C00D H00D 119.7 . . ?
C00K C00D C00A 120.59(18) . . ?
C00K C00D H00D 119.7 . . ?
N006 C00E N004 118.62(16) . . ?
N006 C00E C009 121.76(17) . . ?
C009 C00E N004 119.57(16) . . ?
C009 C00F C00C 117.92(17) . . ?
C009 C00F H00F 121.0 . . ?
C00C C00F H00F 121.0 . . ?
C00L C00G S001 120.52(14) . . ?
C00L C00G C00S 120.07(18) . . ?
C00S C00G S001 119.38(15) . . ?
C00I C00H N004 119.79(17) . . ?
C00R C00H N004 121.28(17) . . ?
C00R C00H C00I 118.93(18) . . ?
C00H C00I S002 119.14(15) . . ?
C00V C00I S002 120.83(15) . . ?
C00V C00I C00H 120.00(19) . . ?
C00B C00J H00J 119.8 . . ?
C00O C00J C00B 120.40(18) . . ?
C00O C00J H00J 119.8 . . ?
C00D C00K H00K 119.8 . . ?
C00O C00K C00D 120.38(19) . . ?
C00O C00K H00K 119.8 . . ?
C00G C00L N003 118.35(17) . . ?
C00M C00L N003 122.18(17) . . ?
C00M C00L C00G 119.46(17) . . ?
C00L C00M H00M 120.1 . . ?
C00P C00M C00L 119.88(19) . . ?
C00P C00M H00M 120.1 . . ?
C008 C00N H00N 120.0 . . ?
C00U C00N C008 120.07(18) . . ?
C00U C00N H00N 120.0 . . ?
C00J C00O C00K 119.52(18) . . ?
C00J C00O H00O 120.2 . . ?
C00K C00O H00O 120.2 . . ?
C00M C00P H00P 119.7 . . ?
C00Q C00P C00M 120.55(19) . . ?
C00Q C00P H00P 119.7 . . ?
C00P C00Q H00Q 120.0 . . ?
C00P C00Q C00S 120.05(18) . . ?
C00S C00Q H00Q 120.0 . . ?
C00H C00R H00R 119.6 . . ?
C00W C00R C00H 120.82(19) . . ?
C00W C00R H00R 119.6 . . ?
C00G C00S H00S 120.2 . . ?
C00Q C00S C00G 119.69(19) . . ?
C00Q C00S H00S 120.2 . . ?
C007 C00T H00T 120.1 . . ?
C00X C00T C007 119.73(19) . . ?
C00X C00T H00T 120.1 . . ?
C00N C00U H00U 119.9 . . ?
C00X C00U C00N 120.29(19) . . ?
C00X C00U H00U 119.9 . . ?
C00I C00V H00V 119.9 . . ?
C00Y C00V C00I 120.13(19) . . ?
C00Y C00V H00V 119.9 . . ?
C00R C00W H00W 120.0 . . ?
C00R C00W C00Y 120.0(2) . . ?
C00Y C00W H00W 120.0 . . ?
C00T C00X H00X 120.0 . . ?
C00U C00X C00T 120.09(19) . . ?
C00U C00X H00X 120.0 . . ?
C00V C00Y C00W 120.0(2) . . ?
C00V C00Y H00Y 120.0 . . ?
C00W C00Y H00Y 120.0 . . ?

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
S001 C007 C008 N003 -0.3(3) . . . . ?
S001 C007 C008 C00N 177.85(15) . . . . ?
S001 C007 C00T C00X 179.21(16) . . . . ?
S001 C00G C00L N003 0.5(2) . . . . ?
S001 C00G C00L C00M -178.47(15) . . . . ?
S001 C00G C00S C00Q -176.59(15) . . . . ?
S002 C00B C00J C00O -176.97(15) . . . . ?
S002 C00I C00V C00Y 176.12(15) . . . . ?
N003 C008 C00N C00U -178.49(18) . . . . ?
N003 C00C C00F C009 177.19(18) . . . . ?
N003 C00L C00M C00P 175.56(18) . . . . ?
N004 C00A C00B S002 -2.6(2) . . . . ?
N004 C00A C00B C00J 178.18(17) . . . . ?
N004 C00A C00D C00K 179.66(17) . . . . ?
N004 C00H C00I S002 1.2(2) . . . . ?
N004 C00H C00I C00V 179.17(17) . . . . ?
N004 C00H C00R C00W -177.08(18) . . . . ?
N005 N006 C00E N004 -174.86(18) . . . . ?
N005 N006 C00E C009 2.7(3) . . . . ?
N005 C00C C00F C009 -0.7(3) . . . . ?
N006 N005 C00C N003 -176.80(18) . . . . ?
N006 N005 C00C C00F 1.2(3) . . . . ?
C007 S001 C00G C00L 33.50(17) . . . . ?
C007 S001 C00G C00S -148.62(16) . . . . ?
C007 C008 C00N C00U 3.4(3) . . . . ?
C007 C00T C00X C00U 2.5(3) . . . . ?
C008 N003 C00C N005 -167.64(18) . . . . ?
C008 N003 C00C C00F 14.4(3) . . . . ?
C008 N003 C00L C00G -44.4(2) . . . . ?
C008 N003 C00L C00M 134.55(19) . . . . ?
C008 C007 C00T C00X -1.1(3) . . . . ?
C008 C00N C00U C00X -1.9(3) . . . . ?
C00A N004 C00E N006 30.6(3) . . . . ?
C00A N004 C00E C009 -147.03(18) . . . . ?
C00A N004 C00H C00I 43.3(2) . . . . ?
C00A N004 C00H C00R -136.14(18) . . . . ?
C00A C00B C00J C00O 2.3(3) . . . . ?
C00A C00D C00K C00O 2.3(3) . . . . ?
C00B S002 C00I C00H -35.37(16) . . . . ?
C00B S002 C00I C00V 146.71(16) . . . . ?
C00B C00A C00D C00K -2.3(3) . . . . ?
C00B C00J C00O C00K -2.3(3) . . . . ?
C00C N003 C008 C007 -124.6(2) . . . . ?
C00C N003 C008 C00N 57.2(3) . . . . ?
C00C N003 C00L C00G 124.6(2) . . . . ?
C00C N003 C00L C00M -56.5(3) . . . . ?
C00C N005 N006 C00E -2.2(3) . . . . ?
C00D C00A C00B S002 179.23(14) . . . . ?
C00D C00A C00B C00J 0.0(3) . . . . ?
C00D C00K C00O C00J 0.0(3) . . . . ?
C00E N004 C00A C00B 135.94(19) . . . . ?
C00E N004 C00A C00D -46.0(3) . . . . ?
C00E N004 C00H C00I -134.89(18) . . . . ?
C00E N004 C00H C00R 45.7(3) . . . . ?
C00E C009 C00F C00C 1.2(3) . . . . ?
C00F C009 C00E N004 175.31(18) . . . . ?
C00F C009 C00E N006 -2.3(3) . . . . ?
C00G S001 C007 C008 -33.43(18) . . . . ?
C00G S001 C007 C00T 146.26(17) . . . . ?
C00G C00L C00M C00P -5.5(3) . . . . ?
C00H N004 C00A C00B -42.2(2) . . . . ?
C00H N004 C00A C00D 135.89(19) . . . . ?
C00H N004 C00E N006 -151.29(18) . . . . ?
C00H N004 C00E C009 31.1(3) . . . . ?
C00H C00I C00V C00Y -1.8(3) . . . . ?
C00H C00R C00W C00Y -2.4(3) . . . . ?
C00I S002 C00B C00A 36.37(17) . . . . ?
C00I S002 C00B C00J -144.41(16) . . . . ?
C00I C00H C00R C00W 3.5(3) . . . . ?
C00I C00V C00Y C00W 2.9(3) . . . . ?
C00L N003 C008 C007 44.5(3) . . . . ?
C00L N003 C008 C00N -133.6(2) . . . . ?
C00L N003 C00C N005 23.7(3) . . . . ?
C00L N003 C00C C00F -154.24(19) . . . . ?
C00L C00G C00S C00Q 1.3(3) . . . . ?
C00L C00M C00P C00Q 2.5(3) . . . . ?
C00M C00P C00Q C00S 2.6(3) . . . . ?
C00N C00U C00X C00T -1.0(3) . . . . ?
C00P C00Q C00S C00G -4.4(3) . . . . ?
C00R C00H C00I S002 -179.32(14) . . . . ?
C00R C00H C00I C00V -1.4(3) . . . . ?
C00R C00W C00Y C00V -0.8(3) . . . . ?
C00S C00G C00L N003 -177.39(17) . . . . ?
C00S C00G C00L C00M 3.7(3) . . . . ?
C00T C007 C008 N003 179.97(18) . . . . ?
C00T C007 C008 C00N -1.8(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
