# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

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

data_dbt
_database_code_depnum_ccdc_archive 'CCDC 1948360'
loop_
_audit_author_name
_audit_author_address
'Yuejuan Wan'
;South China University of Technology
China
;
_audit_update_record             
;
2019-08-21 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_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 H14 N2 S2'
_chemical_formula_sum            'C24 H14 N2 S2'
_chemical_formula_weight         394.49
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   5.99462(12)
_cell_length_b                   14.5822(2)
_cell_length_c                   20.4735(3)
_cell_angle_alpha                97.8257(12)
_cell_angle_beta                 94.0644(13)
_cell_angle_gamma                95.0011(14)
_cell_volume                     1760.05(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    101(3)
_cell_measurement_theta_max      73.3830
_cell_measurement_theta_min      3.5380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14768
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  13.00   0.50    0.57    --    0.00 -38.00-180.00  144
  2  ω    -57.00  12.00   0.50    0.57    --    0.00 -38.00 -30.00  138
  3  ω    -58.00 -15.00   0.50    2.27    --    5.00 -57.00 150.00   86
  4  ω    -34.00  15.00   0.50    2.27    --    5.00 -57.00  90.00   98
  5  ω    -84.00 -42.00   0.50    2.27    --    5.00 -57.00  90.00   84
  6  ω    -62.00 -10.00   0.50    2.27    --  -98.80  38.00 120.00  104
  7  ω   -113.00 -72.00   0.50    2.27    --  -98.80  38.00 120.00   82
  8  ω   -109.00  -9.00   0.50    2.27    --  -98.80  38.00 -30.00  200
  9  ω   -178.00 -95.00   0.50    2.27    --  -98.80 -72.00 -30.00  166
 10  ω    -97.00 -67.00   0.50    2.27    --  -98.80  57.00 -90.00   60
 11  ω    -90.00 -47.00   0.50    2.27    --  -98.80  72.00 -60.00   86
 12  ω   -187.00-153.00   0.50    2.27    --  -98.80 -19.00-150.00   68
 13  ω   -128.00 -88.00   0.50    2.27    --  -98.80 -19.00-150.00   80
 14  ω    -93.00 -45.00   0.50    2.27    --  -98.80  72.00  90.00   96
 15  ω    -58.00 -10.00   0.50    2.27    --  -98.80  72.00 -30.00   96
 16  ω   -102.00 -50.00   0.50    2.27    --  -98.80  72.00-120.00  104
 17  ω    -99.00 -32.00   0.50    2.27    --  -98.80  72.00   0.00  134
 18  ω    -63.00 -12.00   0.50    2.27    --  -98.80  38.00-120.00  102
 19  ω   -104.00 -69.00   0.50    2.27    --  -98.80  38.00-120.00   70
 20  ω    -37.00 -12.00   0.50    2.27    --  -98.80  57.00 -90.00   50
 21  ω   -101.00 -60.00   0.50    2.27    --  -98.80  72.00-180.00   82
 22  ω   -113.00 -67.00   0.50    2.27    --  -98.80  72.00 120.00   92
 23  ω    -45.00 -10.00   0.50    2.27    --  -98.80  72.00 120.00   70
 24  ω    -97.00 -26.00   0.50    2.27    --  -98.80  72.00  60.00  142
 25  ω    -90.00 -10.00   0.50    2.27    --  -98.80  19.00-120.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011262000
_diffrn_orient_matrix_UB_12      -0.1005877000
_diffrn_orient_matrix_UB_13      0.0151639000
_diffrn_orient_matrix_UB_21      0.0281479000
_diffrn_orient_matrix_UB_22      0.0362623000
_diffrn_orient_matrix_UB_23      0.0746769000
_diffrn_orient_matrix_UB_31      -0.2573470000
_diffrn_orient_matrix_UB_32      -0.0070359000
_diffrn_orient_matrix_UB_33      0.0018054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5306
_reflns_number_total             6174
_reflns_odcompleteness_completeness 98.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.037
_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)+(0.0749P)²+0.1933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00J(H00J), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z),
 C010(H010), C011(H011), C014(H014), C016(H016), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K)
;
_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
S01 S -0.23202(7) 0.07417(3) 1.17131(2) 0.01853(13) Uani 1 1 d . . . . .
S02 S 0.45233(7) 0.41521(3) 0.31436(2) 0.01784(13) Uani 1 1 d . . . . .
S03 S 0.00018(8) 0.10491(3) 1.44338(2) 0.02182(14) Uani 1 1 d . . . . .
S04 S 0.23524(8) 0.39864(4) 0.04287(2) 0.02583(14) Uani 1 1 d . . . . .
N005 N -0.2566(3) 0.08369(12) 1.02762(8) 0.0226(4) Uani 1 1 d . . . . .
N006 N 0.6411(3) 0.41207(11) 0.44614(8) 0.0186(3) Uani 1 1 d . . . . .
N007 N 0.4172(3) 0.29818(12) 0.61694(8) 0.0239(4) Uani 1 1 d . . . . .
N008 N 0.3350(3) 0.21268(13) 0.82749(9) 0.0285(4) Uani 1 1 d . . . . .
C009 C 0.9016(3) 0.39157(12) 0.53726(9) 0.0176(4) Uani 1 1 d . . . . .
C00A C 0.2569(3) 0.15058(13) 1.35273(9) 0.0189(4) Uani 1 1 d . . . . .
C00B C 0.3166(3) 0.16283(13) 1.28953(9) 0.0186(4) Uani 1 1 d . . . . .
H00B H 0.460365 0.187829 1.283403 0.022 Uiso 1 1 calc R . . . .
C00C C 0.7872(3) 0.37888(12) 0.40335(9) 0.0172(4) Uani 1 1 d . . . . .
C00D C 0.8212(3) 0.37609(12) 0.65436(9) 0.0172(4) Uani 1 1 d . . . . .
C00E C 1.0975(3) 0.42506(13) 0.75409(9) 0.0196(4) Uani 1 1 d . . . . .
H00E H 1.203083 0.445000 0.726599 0.023 Uiso 1 1 calc R . . . .
C00F C 0.1565(3) 0.13688(12) 1.23569(9) 0.0174(4) Uani 1 1 d . . . . .
C00G C 0.0353(3) 0.11332(13) 1.36096(9) 0.0188(4) Uani 1 1 d . . . . .
C00H C -0.0468(3) 0.11238(13) 1.05626(9) 0.0186(4) Uani 1 1 d . . . . .
C00I C 0.7099(3) 0.37258(12) 0.33329(9) 0.0175(4) Uani 1 1 d . . . . .
C00J C 0.9971(3) 0.35456(13) 0.42518(9) 0.0181(4) Uani 1 1 d . . . . .
H00J H 1.096720 0.333642 0.394960 0.022 Uiso 1 1 calc R . . . .
C00K C -0.1273(3) 0.11038(13) 0.92155(9) 0.0190(4) Uani 1 1 d . . . . .
C00L C -0.0725(3) 0.13323(12) 0.80228(9) 0.0184(4) Uani 1 1 d . . . . .
C00M C 0.8847(3) 0.38581(12) 0.72663(9) 0.0177(4) Uani 1 1 d . . . . .
C00N C 0.1802(3) 0.14386(13) 1.16769(9) 0.0189(4) Uani 1 1 d . . . . .
H00N H 0.313080 0.166881 1.152253 0.023 Uiso 1 1 calc R . . . .
C00O C 1.0544(3) 0.36207(13) 0.49224(9) 0.0190(4) Uani 1 1 d . . . . .
H00O H 1.194905 0.347498 0.507550 0.023 Uiso 1 1 calc R . . . .
C00P C -0.1526(3) 0.12329(12) 0.73122(9) 0.0180(4) Uani 1 1 d . . . . .
C00Q C -0.3715(3) 0.08630(13) 0.70768(10) 0.0211(4) Uani 1 1 d . . . . .
H00Q H -0.472420 0.068678 0.737231 0.025 Uiso 1 1 calc R . . . .
C00R C 0.5952(3) 0.33419(13) 0.63279(9) 0.0189(4) Uani 1 1 d . . . . .
C00S C -0.2915(3) 0.10227(13) 0.59585(10) 0.0219(4) Uani 1 1 d . . . . .
H00S H -0.336403 0.093643 0.550840 0.026 Uiso 1 1 calc R . . . .
C00T C -0.1920(3) 0.10492(13) 0.85113(9) 0.0194(4) Uani 1 1 d . . . . .
H00T H -0.337107 0.077978 0.837514 0.023 Uiso 1 1 calc R . . . .
C00U C 0.9585(3) 0.39877(12) 0.60843(9) 0.0179(4) Uani 1 1 d . . . . .
H00U H 1.105391 0.421464 0.623736 0.021 Uiso 1 1 calc R . . . .
C00V C -0.1274(3) 0.08775(12) 1.30796(9) 0.0186(4) Uani 1 1 d . . . . .
H00V H -0.272240 0.064013 1.314114 0.022 Uiso 1 1 calc R . . . .
C00W C -0.0106(3) 0.11354(13) 1.12743(9) 0.0179(4) Uani 1 1 d . . . . .
C00X C 0.3271(3) 0.40444(12) 0.17938(9) 0.0185(4) Uani 1 1 d . . . . .
H00X H 0.194800 0.430933 0.188036 0.022 Uiso 1 1 calc R . . . .
C00Y C 0.6794(3) 0.34514(12) 0.21758(9) 0.0175(4) Uani 1 1 d . . . . .
C00Z C 1.1531(3) 0.43464(13) 0.82144(10) 0.0220(4) Uani 1 1 d . . . . .
H00Z H 1.295493 0.460889 0.838842 0.026 Uiso 1 1 calc R . . . .
C010 C 0.9979(3) 0.40537(13) 0.86337(10) 0.0224(4) Uani 1 1 d . . . . .
H010 H 1.034812 0.412931 0.908799 0.027 Uiso 1 1 calc R . . . .
C011 C 0.6982(3) 0.41783(13) 0.51058(9) 0.0187(4) Uani 1 1 d . . . . .
H011 H 0.597505 0.440628 0.539798 0.022 Uiso 1 1 calc R . . . .
C012 C 0.5846(3) 0.33752(13) 0.10074(9) 0.0197(4) Uani 1 1 d . . . . .
C013 C 0.4780(3) 0.38698(13) 0.23001(9) 0.0176(4) Uani 1 1 d . . . . .
C014 C 0.8103(3) 0.33776(12) 0.27839(9) 0.0181(4) Uani 1 1 d . . . . .
H014 H 0.947095 0.312257 0.280059 0.022 Uiso 1 1 calc R . . . .
C015 C 0.1543(3) 0.17741(13) 0.81739(9) 0.0203(4) Uani 1 1 d . . . . .
C016 C 0.7311(3) 0.35492(13) 0.76902(10) 0.0210(4) Uani 1 1 d . . . . .
H016 H 0.589625 0.327483 0.751664 0.025 Uiso 1 1 calc R . . . .
C017 C -0.0630(3) 0.09936(12) 1.24559(9) 0.0178(4) Uani 1 1 d . . . . .
C018 C 0.6062(3) 0.32173(14) 0.02997(10) 0.0226(4) Uani 1 1 d . . . . .
H018 H 0.725681 0.294673 0.011083 0.027 Uiso 1 1 calc R . . . .
C019 C -0.0767(3) 0.14173(14) 0.61883(10) 0.0242(4) Uani 1 1 d . . . . .
H019 H 0.021579 0.161394 0.589230 0.029 Uiso 1 1 calc R . . . .
C01A C -0.2899(3) 0.08281(14) 0.96265(10) 0.0227(4) Uani 1 1 d . . . . .
H01A H -0.433163 0.062157 0.942837 0.027 Uiso 1 1 calc R . . . .
C01B C 0.3900(3) 0.17167(13) 1.41516(10) 0.0217(4) Uani 1 1 d . . . . .
H01B H 0.539081 0.196954 1.419603 0.026 Uiso 1 1 calc R . . . .
C01C C 0.2760(3) 0.15094(14) 1.46652(10) 0.0229(4) Uani 1 1 d . . . . .
H01C H 0.338751 0.160348 1.510046 0.028 Uiso 1 1 calc R . . . .
C01D C -0.4389(3) 0.07575(14) 0.64083(10) 0.0227(4) Uani 1 1 d . . . . .
H01D H -0.584433 0.050646 0.625832 0.027 Uiso 1 1 calc R . . . .
C01E C 0.7871(3) 0.36468(14) 0.83678(10) 0.0233(4) Uani 1 1 d . . . . .
H01E H 0.683146 0.343893 0.864435 0.028 Uiso 1 1 calc R . . . .
C01F C 0.7315(3) 0.32028(13) 0.15260(9) 0.0186(4) Uani 1 1 d . . . . .
H01F H 0.862372 0.292609 0.143981 0.022 Uiso 1 1 calc R . . . .
C01G C -0.0076(3) 0.15204(13) 0.68568(10) 0.0223(4) Uani 1 1 d . . . . .
H01G H 0.137125 0.178404 0.700490 0.027 Uiso 1 1 calc R . . . .
C01H C 0.0874(3) 0.13920(16) 0.95302(10) 0.0279(5) Uani 1 1 d . . . . .
H01H H 0.203424 0.157951 0.928481 0.033 Uiso 1 1 calc R . . . .
C01I C 0.4352(3) 0.35041(15) -0.00506(10) 0.0274(5) Uani 1 1 d . . . . .
H01I H 0.424408 0.345009 -0.050992 0.033 Uiso 1 1 calc R . . . .
C01J C 0.3849(3) 0.38014(13) 0.11511(9) 0.0190(4) Uani 1 1 d . . . . .
C01K C 0.1269(3) 0.13986(15) 1.01961(10) 0.0264(4) Uani 1 1 d . . . . .
H01K H 0.269720 0.158677 1.040358 0.032 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
S01 C00W 1.7537(19) . ?
S01 C017 1.7433(19) . ?
S02 C00I 1.7517(19) . ?
S02 C013 1.7409(19) . ?
S03 C00G 1.7345(19) . ?
S03 C01C 1.737(2) . ?
S04 C01I 1.738(2) . ?
S04 C01J 1.740(2) . ?
N005 C00H 1.356(2) . ?
N005 C01A 1.329(3) . ?
N006 C00C 1.355(2) . ?
N006 C011 1.329(2) . ?
N007 C00R 1.152(3) . ?
N008 C015 1.150(3) . ?
C009 C00O 1.398(3) . ?
C009 C00U 1.460(3) . ?
C009 C011 1.405(3) . ?
C00A C00B 1.397(3) . ?
C00A C00G 1.421(3) . ?
C00A C01B 1.439(3) . ?
C00B C00F 1.397(3) . ?
C00C C00I 1.464(3) . ?
C00C C00J 1.397(3) . ?
C00D C00M 1.486(3) . ?
C00D C00R 1.449(3) . ?
C00D C00U 1.349(3) . ?
C00E C00M 1.398(3) . ?
C00E C00Z 1.381(3) . ?
C00F C00N 1.426(3) . ?
C00F C017 1.419(3) . ?
C00G C00V 1.394(3) . ?
C00H C00W 1.456(3) . ?
C00H C01K 1.388(3) . ?
C00I C014 1.370(3) . ?
C00J C00O 1.379(3) . ?
C00K C00T 1.456(3) . ?
C00K C01A 1.400(3) . ?
C00K C01H 1.401(3) . ?
C00L C00P 1.483(3) . ?
C00L C00T 1.359(3) . ?
C00L C015 1.446(3) . ?
C00M C016 1.397(3) . ?
C00N C00W 1.365(3) . ?
C00P C00Q 1.400(3) . ?
C00P C01G 1.400(3) . ?
C00Q C01D 1.383(3) . ?
C00S C019 1.386(3) . ?
C00S C01D 1.390(3) . ?
C00V C017 1.387(3) . ?
C00X C013 1.391(3) . ?
C00X C01J 1.391(3) . ?
C00Y C013 1.423(3) . ?
C00Y C014 1.446(3) . ?
C00Y C01F 1.395(3) . ?
C00Z C010 1.389(3) . ?
C010 C01E 1.389(3) . ?
C012 C018 1.453(3) . ?
C012 C01F 1.394(3) . ?
C012 C01J 1.427(3) . ?
C016 C01E 1.389(3) . ?
C018 C01I 1.339(3) . ?
C019 C01G 1.386(3) . ?
C01B C01C 1.348(3) . ?
C01H C01K 1.366(3) . ?

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
C017 S01 C00W 91.06(9) . . ?
C013 S02 C00I 90.98(9) . . ?
C00G S03 C01C 91.18(9) . . ?
C01I S04 C01J 91.15(10) . . ?
C01A N005 C00H 117.22(17) . . ?
C011 N006 C00C 118.27(16) . . ?
C00O C009 C00U 120.79(17) . . ?
C00O C009 C011 116.69(17) . . ?
C011 C009 C00U 122.45(16) . . ?
C00B C00A C00G 119.54(17) . . ?
C00B C00A C01B 129.24(18) . . ?
C00G C00A C01B 111.22(17) . . ?
C00A C00B C00F 118.87(17) . . ?
N006 C00C C00I 114.99(16) . . ?
N006 C00C C00J 121.89(17) . . ?
C00J C00C C00I 123.11(16) . . ?
C00R C00D C00M 115.68(16) . . ?
C00U C00D C00M 125.44(17) . . ?
C00U C00D C00R 118.80(17) . . ?
C00Z C00E C00M 120.93(18) . . ?
C00B C00F C00N 128.22(17) . . ?
C00B C00F C017 120.16(17) . . ?
C017 C00F C00N 111.61(16) . . ?
C00A C00G S03 111.30(14) . . ?
C00V C00G S03 126.23(14) . . ?
C00V C00G C00A 122.46(17) . . ?
N005 C00H C00W 117.18(16) . . ?
N005 C00H C01K 121.72(18) . . ?
C01K C00H C00W 121.09(17) . . ?
C00C C00I S02 117.24(13) . . ?
C014 C00I S02 113.27(14) . . ?
C014 C00I C00C 129.49(17) . . ?
C00O C00J C00C 118.93(17) . . ?
C01A C00K C00T 118.39(17) . . ?
C01A C00K C01H 115.55(18) . . ?
C01H C00K C00T 126.04(18) . . ?
C00T C00L C00P 125.79(17) . . ?
C00T C00L C015 120.32(17) . . ?
C015 C00L C00P 113.88(16) . . ?
C00E C00M C00D 121.60(17) . . ?
C016 C00M C00D 120.18(17) . . ?
C016 C00M C00E 118.22(17) . . ?
C00W C00N C00F 113.58(16) . . ?
C00J C00O C009 120.11(17) . . ?
C00Q C00P C00L 122.07(17) . . ?
C01G C00P C00L 119.70(17) . . ?
C01G C00P C00Q 118.22(17) . . ?
C01D C00Q C00P 120.54(18) . . ?
N007 C00R C00D 177.4(2) . . ?
C019 C00S C01D 119.25(18) . . ?
C00L C00T C00K 129.77(18) . . ?
C00D C00U C009 127.05(17) . . ?
C017 C00V C00G 116.89(17) . . ?
C00H C00W S01 119.56(13) . . ?
C00N C00W S01 112.30(14) . . ?
C00N C00W C00H 128.13(17) . . ?
C01J C00X C013 116.44(17) . . ?
C013 C00Y C014 111.58(16) . . ?
C01F C00Y C013 119.85(17) . . ?
C01F C00Y C014 128.53(18) . . ?
C00E C00Z C010 120.47(18) . . ?
C00Z C010 C01E 119.34(18) . . ?
N006 C011 C009 123.97(17) . . ?
C01F C012 C018 129.24(18) . . ?
C01F C012 C01J 119.51(17) . . ?
C01J C012 C018 111.20(17) . . ?
C00X C013 S02 125.68(14) . . ?
C00X C013 C00Y 122.47(17) . . ?
C00Y C013 S02 111.82(14) . . ?
C00I C014 C00Y 112.35(17) . . ?
N008 C015 C00L 178.0(2) . . ?
C01E C016 C00M 120.79(17) . . ?
C00F C017 S01 111.45(14) . . ?
C00V C017 S01 126.46(14) . . ?
C00V C017 C00F 122.08(17) . . ?
C01I C018 C012 112.56(18) . . ?
C01G C019 C00S 120.35(18) . . ?
N005 C01A C00K 125.42(18) . . ?
C01C C01B C00A 112.94(18) . . ?
C01B C01C S03 113.35(15) . . ?
C00Q C01D C00S 120.70(18) . . ?
C010 C01E C016 120.23(18) . . ?
C012 C01F C00Y 119.07(17) . . ?
C019 C01G C00P 120.88(18) . . ?
C01K C01H C00K 120.23(18) . . ?
C018 C01I S04 114.06(15) . . ?
C00X C01J S04 126.31(15) . . ?
C00X C01J C012 122.65(18) . . ?
C012 C01J S04 111.03(14) . . ?
C01H C01K C00H 119.84(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.299
_oxdiff_exptl_absorpt_empirical_full_min 0.655
