# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_lzy-xxxx
_database_code_depnum_ccdc_archive 'CCDC 2042120'
loop_
_audit_author_name
_audit_author_address
'Jianglin Wu'
;Sichuan University
China
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2019-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 S2'
_chemical_formula_sum            'C34 H34 S2'
_chemical_formula_weight         506.73
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3889(3)
_cell_length_b                   7.75850(13)
_cell_length_c                   19.8905(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.506(2)
_cell_angle_gamma                90
_cell_volume                     2674.90(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    295.0(9)
_cell_measurement_theta_max      71.3930
_cell_measurement_theta_min      4.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5922
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.568
_diffrn_reflns_theta_min         4.717
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    4.22    --  -36.29  57.00-120.00   84
  2  ω    -53.00  31.00   1.00    4.22    --  -36.29  57.00   0.00   84
  3  ω   -108.00  -7.00   1.00    4.22    --  -36.29 -19.00-180.00  101
  4  ω    -33.00  55.00   1.00    4.22    --   36.29 -38.00  60.00   88
  5  ω     88.00 173.00   1.00   16.88    --  106.21  61.00 -60.00   85
  6  ω     37.00 109.00   1.00   16.88    --  106.21 -94.00  30.00   72
  7  ω    100.00 176.00   1.00   16.88    --  106.21 111.00  30.00   76
  8  ω     37.00 109.00   1.00   16.88    --  106.21 -94.00  60.00   72
  9  ω     39.00 133.00   1.00   16.88    --  106.21 -77.00 -90.00   94
 10  ω     39.00 124.00   1.00   16.88    --  106.21 -61.00 150.00   85
 11  ω     88.00 173.00   1.00   16.88    --  106.21  61.00 120.00   85
 12  ω     37.00  62.00   1.00   16.88    --  106.21 -94.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0848704000
_diffrn_orient_matrix_UB_12      0.0370063000
_diffrn_orient_matrix_UB_13      0.0083734000
_diffrn_orient_matrix_UB_21      -0.0262117000
_diffrn_orient_matrix_UB_22      0.1343562000
_diffrn_orient_matrix_UB_23      -0.0603758000
_diffrn_orient_matrix_UB_31      0.0026264000
_diffrn_orient_matrix_UB_32      0.1414781000
_diffrn_orient_matrix_UB_33      0.0551059000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2274
_reflns_number_total             2533
_reflns_odcompleteness_completeness 98.76
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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         0.394
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.038
_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)+(0.1369P)²+0.6807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00B,H00C), C00F(H00E,H00F), C00G(H00G,H00H), C00H(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C006(H006), C008(H008), C009(H009), C00A(H00A), C00D(H00D)
2.c Idealised Me refined as rotating group:
 C00I(H00K,H00L,H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.19673(3) 0.60859(7) 0.39875(3) 0.0506(3) Uani 1 1 d . . . . .
C002 C 0.04919(11) 0.6247(2) 0.34574(10) 0.0406(4) Uani 1 1 d . . . . .
C003 C 0.22002(11) 0.5255(3) 0.23695(10) 0.0466(5) Uani 1 1 d . . . . .
H003 H 0.2315 0.4687 0.2804 0.056 Uiso 1 1 calc R . . . .
C004 C 0.09521(12) 0.6211(2) 0.24768(10) 0.0390(4) Uani 1 1 d . . . . .
C005 C 0.25798(12) 0.6055(3) 0.13565(11) 0.0434(5) Uani 1 1 d . . . . .
C006 C 0.13560(11) 0.6981(3) 0.14397(10) 0.0447(5) Uani 1 1 d . . . . .
H006 H 0.0894 0.7572 0.1241 0.054 Uiso 1 1 calc R . . . .
C007 C 0.15032(11) 0.6139(2) 0.20926(10) 0.0397(4) Uani 1 1 d . . . . .
C008 C 0.18855(11) 0.6948(3) 0.10855(10) 0.0452(5) Uani 1 1 d . . . . .
H008 H 0.1776 0.7536 0.0656 0.054 Uiso 1 1 calc R . . . .
C009 C 0.06655(13) 0.6256(3) 0.42078(12) 0.0480(5) Uani 1 1 d . . . . .
H009 H 0.0298 0.6314 0.4434 0.058 Uiso 1 1 calc R . . . .
C00A C 0.27208(11) 0.5214(3) 0.20077(11) 0.0481(5) Uani 1 1 d . . . . .
H00A H 0.3179 0.4607 0.2203 0.058 Uiso 1 1 calc R . . . .
C00B C 0.11416(12) 0.6156(2) 0.32625(10) 0.0407(5) Uani 1 1 d . . . . .
C00C C 0.01622(11) 0.6330(2) 0.22122(10) 0.0390(5) Uani 1 1 d . . . . .
C00D C 0.14425(14) 0.6168(3) 0.45551(11) 0.0523(6) Uani 1 1 d . . . . .
H00D H 0.1664 0.6154 0.5049 0.063 Uiso 1 1 calc R . . . .
C00E C 0.31548(13) 0.6042(3) 0.09610(12) 0.0510(5) Uani 1 1 d . . . . .
H00B H 0.3099 0.4967 0.0699 0.061 Uiso 1 1 calc R . . . .
H00C H 0.3026 0.6971 0.0615 0.061 Uiso 1 1 calc R . . . .
C00F C 0.39895(13) 0.6235(3) 0.14243(12) 0.0494(5) Uani 1 1 d . . . . .
H00E H 0.4137 0.5249 0.1741 0.059 Uiso 1 1 calc R . . . .
H00F H 0.4042 0.7258 0.1718 0.059 Uiso 1 1 calc R . . . .
C00G C 0.53728(13) 0.6564(4) 0.14635(13) 0.0579(6) Uani 1 1 d . . . . .
H00G H 0.5418 0.7524 0.1788 0.069 Uiso 1 1 calc R . . . .
H00H H 0.5531 0.5530 0.1749 0.069 Uiso 1 1 calc R . . . .
C00H C 0.45349(13) 0.6377(3) 0.09999(12) 0.0496(5) Uani 1 1 d . . . . .
H00I H 0.4388 0.7366 0.0685 0.059 Uiso 1 1 calc R . . . .
H00J H 0.4481 0.5357 0.0705 0.059 Uiso 1 1 calc R . . . .
C00I C 0.59180(15) 0.6860(5) 0.10485(17) 0.0726(7) Uani 1 1 d . . . . .
H00K H 0.5877 0.5920 0.0724 0.109 Uiso 1 1 calc GR . . . .
H00L H 0.6438 0.6930 0.1373 0.109 Uiso 1 1 calc GR . . . .
H00M H 0.5785 0.7917 0.0785 0.109 Uiso 1 1 calc GR . . . .


_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 C00B 1.710(2) . ?
S01 C00D 1.714(2) . ?
C002 C009 1.418(3) . ?
C002 C00B 1.375(3) . ?
C002 C00C 1.468(3) 2 ?
C003 H003 0.9300 . ?
C003 C007 1.394(3) . ?
C003 C00A 1.377(3) . ?
C004 C007 1.460(3) . ?
C004 C00B 1.484(3) . ?
C004 C00C 1.373(3) . ?
C005 C008 1.393(3) . ?
C005 C00A 1.395(3) . ?
C005 C00E 1.514(3) . ?
C006 H006 0.9300 . ?
C006 C007 1.397(3) . ?
C006 C008 1.380(3) . ?
C008 H008 0.9300 . ?
C009 H009 0.9300 . ?
C009 C00D 1.365(3) . ?
C00A H00A 0.9300 . ?
C00C C002 1.468(3) 2 ?
C00C C00C 1.457(4) 2 ?
C00D H00D 0.9300 . ?
C00E H00B 0.9700 . ?
C00E H00C 0.9700 . ?
C00E C00F 1.511(3) . ?
C00F H00E 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C00H 1.515(3) . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00G C00H 1.516(3) . ?
C00G C00I 1.514(3) . ?
C00H H00I 0.9700 . ?
C00H H00J 0.9700 . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00I H00M 0.9600 . ?

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
C00B S01 C00D 91.01(10) . . ?
C009 C002 C00C 141.52(19) . 2 ?
C00B C002 C009 112.67(18) . . ?
C00B C002 C00C 105.80(17) . 2 ?
C007 C003 H003 119.6 . . ?
C00A C003 H003 119.6 . . ?
C00A C003 C007 120.87(18) . . ?
C007 C004 C00B 126.17(17) . . ?
C00C C004 C007 129.23(18) . . ?
C00C C004 C00B 104.60(17) . . ?
C008 C005 C00A 117.00(19) . . ?
C008 C005 C00E 120.73(18) . . ?
C00A C005 C00E 122.25(18) . . ?
C007 C006 H006 119.5 . . ?
C008 C006 H006 119.5 . . ?
C008 C006 C007 121.02(18) . . ?
C003 C007 C004 121.29(18) . . ?
C003 C007 C006 117.65(18) . . ?
C006 C007 C004 121.05(18) . . ?
C005 C008 H008 119.2 . . ?
C006 C008 C005 121.57(18) . . ?
C006 C008 H008 119.2 . . ?
C002 C009 H009 124.4 . . ?
C00D C009 C002 111.2(2) . . ?
C00D C009 H009 124.4 . . ?
C003 C00A C005 121.88(18) . . ?
C003 C00A H00A 119.1 . . ?
C005 C00A H00A 119.1 . . ?
C002 C00B S01 111.97(15) . . ?
C002 C00B C004 112.00(17) . . ?
C004 C00B S01 135.98(16) . . ?
C004 C00C C002 141.85(18) . 2 ?
C004 C00C C00C 110.9(2) . 2 ?
C00C C00C C002 106.6(2) 2 2 ?
S01 C00D H00D 123.4 . . ?
C009 C00D S01 113.13(17) . . ?
C009 C00D H00D 123.4 . . ?
C005 C00E H00B 108.5 . . ?
C005 C00E H00C 108.5 . . ?
H00B C00E H00C 107.5 . . ?
C00F C00E C005 115.20(18) . . ?
C00F C00E H00B 108.5 . . ?
C00F C00E H00C 108.5 . . ?
C00E C00F H00E 108.9 . . ?
C00E C00F H00F 108.9 . . ?
C00E C00F C00H 113.20(18) . . ?
H00E C00F H00F 107.8 . . ?
C00H C00F H00E 108.9 . . ?
C00H C00F H00F 108.9 . . ?
H00G C00G H00H 107.6 . . ?
C00H C00G H00G 108.8 . . ?
C00H C00G H00H 108.8 . . ?
C00I C00G H00G 108.8 . . ?
C00I C00G H00H 108.8 . . ?
C00I C00G C00H 114.0(2) . . ?
C00F C00H C00G 113.31(18) . . ?
C00F C00H H00I 108.9 . . ?
C00F C00H H00J 108.9 . . ?
C00G C00H H00I 108.9 . . ?
C00G C00H H00J 108.9 . . ?
H00I C00H H00J 107.7 . . ?
C00G C00I H00K 109.5 . . ?
C00G C00I H00L 109.5 . . ?
C00G C00I H00M 109.5 . . ?
H00K C00I H00L 109.5 . . ?
H00K C00I H00M 109.5 . . ?
H00L C00I H00M 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-06-24
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.767
####################################################################### 
# 
# 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_cx1938
_database_code_depnum_ccdc_archive 'CCDC 2042122'
loop_
_audit_author_name
_audit_author_address
'Jianglin Wu'
;Northwestern University
United States of America
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H52 N2 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C50.50 H53 Cl N2 S2'
_chemical_formula_weight         787.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H52N2S2
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'
Cl Cl 0.1484 0.1585 '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                   10.5300(3)
_cell_length_b                   13.3631(12)
_cell_length_c                   16.1775(14)
_cell_angle_alpha                113.702(8)
_cell_angle_beta                 90.098(5)
_cell_angle_gamma                94.981(5)
_cell_volume                     2074.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    110(14)
_cell_measurement_theta_max      30.9400
_cell_measurement_theta_min      2.3300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'deep green'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             838
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0052
0 0 1 0.0012
-1 1 -1 0.0632
1 -1 1 0.1142
7 15 -7 0.0332
-7 -15 7 0.0332

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.006
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0004 0.0082 -1.0069 -0.0472 0.0088 -0.0034
-0.0004 -0.0082 1.0069 0.0472 -0.0088 0.0034
-1.0007 1.0047 -0.9978 -0.0424 -0.0601 0.0462
1.0007 -1.0047 0.9978 0.0424 0.0601 -0.0462
7.3452 15.4898 -7.1394 0.0652 0.5026 0.8621
-7.3452 -15.4898 7.1394 -0.0652 -0.5026 -0.8621

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.919
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  36.00   0.50   85.00    --    4.87 -99.00  90.00   72
  2  ω    -60.00   4.00   0.50   85.00    --    4.87 -19.00  90.00  128
  3  ω     -1.00  80.00   0.50   85.00    --    4.87  19.00 -90.00  162
  4  ω    -30.00  -2.00   0.50   85.00    --    4.87 -19.00 -60.00   56
  5  ω    -23.00  27.00   0.50   85.00    --   -5.49 -99.00 -90.00  100
  6  ω    -20.00  59.00   0.50   85.00    --   -5.49  57.00  90.00  158
  7  ω    -13.00  28.00   0.50   85.00    --   -5.49 -99.00 -30.00   82
  8  ω    -22.00   3.00   0.50   85.00    --   -5.49 -99.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145230000
_diffrn_orient_matrix_UB_12      0.0189865000
_diffrn_orient_matrix_UB_13      0.0470014000
_diffrn_orient_matrix_UB_21      0.0658928000
_diffrn_orient_matrix_UB_22      -0.0028070000
_diffrn_orient_matrix_UB_23      -0.0086902000
_diffrn_orient_matrix_UB_31      0.0051942000
_diffrn_orient_matrix_UB_32      0.0549643000
_diffrn_orient_matrix_UB_33      0.0038466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7574
_reflns_number_total             10245
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10245
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+1.7090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          
'C52 was restrained esd that its Uij components approximate to isotropic.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=0.5*(1-FVAR(2))
 Sof(C51)=Sof(H51A)=Sof(H51B)=0.5*FVAR(2)
 Sof(Cl1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B),
 C52(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23),
 C25(H25), C26(H26), C30(H30), C31(H31), C33(H33), C34(H34), C41(H41), C42(H42),
  C44(H44), C45(H45)
4.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C)
;
_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
S1 S 0.78252(5) 0.24980(4) 0.73207(4) 0.01765(13) Uani 1 1 d . . . . .
S2 S 0.71910(5) 0.24916(4) 0.25819(4) 0.01756(13) Uani 1 1 d . . . . .
N1 N 0.3808(2) 0.36333(19) 1.07555(14) 0.0315(5) Uani 1 1 d . . . . .
N2 N 1.1126(2) 0.11925(19) -0.09074(14) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.63022(19) 0.29527(16) 0.74749(14) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.5844(2) 0.30435(16) 0.67084(14) 0.0170(4) Uani 1 1 d . . . . .
H2 H 0.503249 0.327817 0.665810 0.020 Uiso 1 1 calc R . . . .
C3 C 0.6725(2) 0.27462(16) 0.60056(14) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.68652(19) 0.26394(16) 0.50706(14) 0.0159(4) Uani 1 1 d . . . . .
C5 C 0.62817(19) 0.28472(16) 0.43968(14) 0.0154(4) Uani 1 1 d . . . . .
C6 C 0.7196(2) 0.25814(16) 0.36692(14) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.8707(2) 0.20253(17) 0.24201(15) 0.0178(4) Uani 1 1 d . . . . .
C8 C 0.9167(2) 0.19256(17) 0.31833(14) 0.0173(4) Uani 1 1 d . . . . .
H8 H 0.997460 0.168003 0.322743 0.021 Uiso 1 1 calc R . . . .
C9 C 0.8297(2) 0.22314(16) 0.38916(14) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.81217(19) 0.22590(16) 0.48041(14) 0.0154(4) Uani 1 1 d . . . . .
C11 C 0.87432(19) 0.21285(16) 0.55012(14) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.7844(2) 0.24409(16) 0.62447(14) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.5686(2) 0.31585(17) 0.83303(14) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.6294(2) 0.3052(2) 0.90573(16) 0.0252(5) Uani 1 1 d . . . . .
H14 H 0.714382 0.285314 0.899906 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5696(2) 0.3228(2) 0.98570(16) 0.0283(5) Uani 1 1 d . . . . .
H15 H 0.614539 0.315140 1.033473 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4438(2) 0.35163(19) 0.99787(15) 0.0236(5) Uani 1 1 d . . . . .
C17 C 0.3832(2) 0.36429(19) 0.92596(16) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.298538 0.385101 0.932006 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4443(2) 0.34705(19) 0.84612(16) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.400359 0.356714 0.798900 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4464(3) 0.3607(4) 1.1520(2) 0.0613(11) Uani 1 1 d . . . . .
H19A H 0.490099 0.293620 1.133144 0.092 Uiso 1 1 calc GR . . . .
H19B H 0.384897 0.361719 1.197706 0.092 Uiso 1 1 calc GR . . . .
H19C H 0.509180 0.424948 1.177680 0.092 Uiso 1 1 calc GR . . . .
C20 C 0.2574(3) 0.4073(2) 1.09024(18) 0.0318(6) Uani 1 1 d . . . . .
H20A H 0.265707 0.480601 1.089578 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.227076 0.412244 1.148867 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.196236 0.358775 1.042183 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.9325(2) 0.18130(17) 0.15645(14) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.8652(2) 0.17488(19) 0.07915(16) 0.0230(5) Uani 1 1 d . . . . .
H22 H 0.776872 0.184823 0.082662 0.028 Uiso 1 1 calc R . . . .
C23 C 0.9232(2) 0.1546(2) -0.00173(16) 0.0253(5) Uani 1 1 d . . . . .
H23 H 0.874333 0.151504 -0.052251 0.030 Uiso 1 1 calc R . . . .
C24 C 1.0540(2) 0.13843(18) -0.01056(15) 0.0227(5) Uani 1 1 d . . . . .
C25 C 1.1214(2) 0.14460(18) 0.06642(16) 0.0234(5) Uani 1 1 d . . . . .
H25 H 1.209573 0.133954 0.062881 0.028 Uiso 1 1 calc R . . . .
C26 C 1.0626(2) 0.16582(17) 0.14745(15) 0.0199(4) Uani 1 1 d . . . . .
H26 H 1.111681 0.169990 0.198271 0.024 Uiso 1 1 calc R . . . .
C27 C 1.0362(3) 0.0947(2) -0.17220(17) 0.0341(6) Uani 1 1 d . . . . .
H27A H 0.972746 0.032626 -0.181662 0.051 Uiso 1 1 calc GR . . . .
H27B H 1.091498 0.075895 -0.223940 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.992708 0.159108 -0.166152 0.051 Uiso 1 1 calc GR . . . .
C28 C 1.2432(2) 0.0898(2) -0.10067(17) 0.0315(6) Uani 1 1 d . . . . .
H28A H 1.299050 0.148243 -0.054742 0.047 Uiso 1 1 calc GR . . . .
H28B H 1.271033 0.080231 -0.160941 0.047 Uiso 1 1 calc GR . . . .
H28C H 1.247465 0.021017 -0.093016 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.99963(19) 0.17535(16) 0.55398(14) 0.0153(4) Uani 1 1 d . . . . .
C30 C 1.0640(2) 0.20424(17) 0.63709(15) 0.0194(4) Uani 1 1 d . . . . .
H30 H 1.027458 0.251344 0.690787 0.023 Uiso 1 1 calc R . . . .
C31 C 1.1804(2) 0.16542(18) 0.64274(15) 0.0202(4) Uani 1 1 d . . . . .
H31 H 1.222782 0.187457 0.700080 0.024 Uiso 1 1 calc R . . . .
C32 C 1.23608(19) 0.09464(16) 0.56568(15) 0.0168(4) Uani 1 1 d . . . . .
C33 C 1.1724(2) 0.06706(17) 0.48291(15) 0.0185(4) Uani 1 1 d . . . . .
H33 H 1.209266 0.020263 0.429259 0.022 Uiso 1 1 calc R . . . .
C34 C 1.0564(2) 0.10603(17) 0.47658(15) 0.0174(4) Uani 1 1 d . . . . .
H34 H 1.015262 0.085346 0.419014 0.021 Uiso 1 1 calc R . . . .
C35 C 1.3617(2) 0.04947(18) 0.57080(15) 0.0193(4) Uani 1 1 d . . . . .
H35A H 1.431301 0.097187 0.560250 0.023 Uiso 1 1 calc R . . . .
H35B H 1.361089 -0.024341 0.521141 0.023 Uiso 1 1 calc R . . . .
C36 C 1.3922(2) 0.04022(18) 0.65982(16) 0.0208(5) Uani 1 1 d . . . . .
H36A H 1.391379 0.113455 0.710042 0.025 Uiso 1 1 calc R . . . .
H36B H 1.324643 -0.009585 0.669820 0.025 Uiso 1 1 calc R . . . .
C37 C 1.5210(2) -0.00268(18) 0.66181(16) 0.0227(5) Uani 1 1 d . . . . .
H37A H 1.521454 -0.076463 0.612258 0.027 Uiso 1 1 calc R . . . .
H37B H 1.588558 0.046459 0.650924 0.027 Uiso 1 1 calc R . . . .
C38 C 1.5516(2) -0.0100(2) 0.75114(18) 0.0289(5) Uani 1 1 d . . . . .
H38A H 1.483892 -0.058914 0.762055 0.035 Uiso 1 1 calc R . . . .
H38B H 1.551276 0.063879 0.800630 0.035 Uiso 1 1 calc R . . . .
C39 C 1.6803(3) -0.0531(2) 0.7535(2) 0.0421(7) Uani 1 1 d . . . . .
H39A H 1.680214 -0.127365 0.706166 0.063 Uiso 1 1 calc GR . . . .
H39B H 1.695476 -0.054924 0.812633 0.063 Uiso 1 1 calc GR . . . .
H39C H 1.747969 -0.004692 0.743214 0.063 Uiso 1 1 calc GR . . . .
C40 C 0.50561(19) 0.32720(16) 0.43806(14) 0.0147(4) Uani 1 1 d . . . . .
C41 C 0.4010(2) 0.30441(17) 0.48287(14) 0.0176(4) Uani 1 1 d . . . . .
H41 H 0.409314 0.260384 0.515975 0.021 Uiso 1 1 calc R . . . .
C42 C 0.2855(2) 0.34521(17) 0.47963(15) 0.0188(4) Uani 1 1 d . . . . .
H42 H 0.215292 0.327292 0.509585 0.023 Uiso 1 1 calc R . . . .
C43 C 0.2698(2) 0.41203(17) 0.43338(14) 0.0178(4) Uani 1 1 d . . . . .
C44 C 0.3749(2) 0.43606(17) 0.38963(14) 0.0182(4) Uani 1 1 d . . . . .
H44 H 0.367253 0.482481 0.358590 0.022 Uiso 1 1 calc R . . . .
C45 C 0.4902(2) 0.39339(17) 0.39064(14) 0.0175(4) Uani 1 1 d . . . . .
H45 H 0.559493 0.409217 0.358875 0.021 Uiso 1 1 calc R . . . .
C46 C 0.1437(2) 0.45765(18) 0.43118(16) 0.0213(5) Uani 1 1 d . . . . .
H46A H 0.147950 0.533572 0.478074 0.026 Uiso 1 1 calc R . . . .
H46B H 0.075804 0.413288 0.447160 0.026 Uiso 1 1 calc R . . . .
C47 C 0.1063(2) 0.45924(18) 0.34073(16) 0.0220(5) Uani 1 1 d . . . . .
H47A H 0.168724 0.510361 0.327782 0.026 Uiso 1 1 calc R . . . .
H47B H 0.110731 0.384999 0.292570 0.026 Uiso 1 1 calc R . . . .
C48 C -0.0271(2) 0.49401(19) 0.33809(18) 0.0263(5) Uani 1 1 d . . . . .
H48A H -0.030438 0.569795 0.384003 0.032 Uiso 1 1 calc R . . . .
H48B H -0.089258 0.445181 0.353859 0.032 Uiso 1 1 calc R . . . .
C49 C -0.0651(2) 0.4896(2) 0.2456(2) 0.0341(6) Uani 1 1 d . . . . .
H49A H -0.057430 0.414672 0.199340 0.041 Uiso 1 1 calc R . . . .
H49B H -0.005048 0.541022 0.231165 0.041 Uiso 1 1 calc R . . . .
C50 C -0.2011(3) 0.5191(2) 0.2404(2) 0.0450(8) Uani 1 1 d . . . . .
H50A H -0.219864 0.515894 0.179998 0.067 Uiso 1 1 calc GR . . . .
H50B H -0.209267 0.593459 0.285601 0.067 Uiso 1 1 calc GR . . . .
H50C H -0.261435 0.466809 0.252351 0.067 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.00656(10) 0.60390(8) 0.07669(6) 0.0419(3) Uani 0.7440(19) 1 d . . P .
.
C51 C 0.0629(6) 0.5428(5) -0.0280(5) 0.0300(14) Uani 0.3720(9) 1 d . . P . .
H51A H 0.157044 0.552589 -0.020028 0.036 Uiso 0.3720(9) 1 calc R . P . .
H51B H 0.037946 0.577378 -0.068676 0.036 Uiso 0.3720(9) 1 calc R . P . .
Cl2 Cl 0.4895(3) 0.1043(2) 1.0731(2) 0.0444(9) Uani 0.2560(19) 1 d . . P . .
C52 C 0.530(2) 0.0296(18) 0.9886(16) 0.042(5) Uani 0.1280(9) 1 d . U P . .
H52A H 0.623999 0.045407 0.994666 0.050 Uiso 0.1280(9) 1 calc R . P . .
H52B H 0.502465 0.060711 0.946074 0.050 Uiso 0.1280(9) 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.747(2) . ?
S1 C12 1.712(2) . ?
S2 C6 1.714(2) . ?
S2 C7 1.746(2) . ?
N1 C16 1.381(3) . ?
N1 C19 1.431(4) . ?
N1 C20 1.453(3) . ?
N2 C24 1.376(3) . ?
N2 C27 1.447(3) . ?
N2 C28 1.454(3) . ?
C1 C2 1.383(3) . ?
C1 C13 1.463(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(3) . ?
C3 C4 1.470(3) . ?
C3 C12 1.383(3) . ?
C4 C5 1.383(3) . ?
C4 C10 1.462(3) . ?
C5 C6 1.472(3) . ?
C5 C40 1.459(3) . ?
C6 C9 1.386(3) . ?
C7 C8 1.385(3) . ?
C7 C21 1.463(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(3) . ?
C9 C10 1.474(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.479(3) . ?
C11 C29 1.461(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(3) . ?
C16 C17 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(3) . ?
C21 C26 1.402(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(3) . ?
C24 C25 1.402(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.397(3) . ?
C29 C34 1.396(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C32 C33 1.391(3) . ?
C32 C35 1.516(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.530(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(3) . ?
C40 C45 1.402(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(3) . ?
C43 C44 1.397(3) . ?
C43 C46 1.515(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.524(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.523(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.526(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.529(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Cl1 C51 1.751(7) . ?
Cl1 C51 1.836(7) 2_565 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl2 C52 1.42(2) . ?
Cl2 C52 1.65(2) 2_657 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

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
C12 S1 C1 91.83(10) . . ?
C6 S2 C7 91.82(10) . . ?
C16 N1 C19 121.1(2) . . ?
C16 N1 C20 119.7(2) . . ?
C19 N1 C20 117.2(2) . . ?
C24 N2 C27 119.8(2) . . ?
C24 N2 C28 119.7(2) . . ?
C27 N2 C28 117.8(2) . . ?
C2 C1 S1 111.03(16) . . ?
C2 C1 C13 129.3(2) . . ?
C13 C1 S1 119.64(16) . . ?
C1 C2 H2 123.8 . . ?
C1 C2 C3 112.35(19) . . ?
C3 C2 H2 123.8 . . ?
C2 C3 C4 141.19(19) . . ?
C12 C3 C2 112.94(19) . . ?
C12 C3 C4 105.87(18) . . ?
C5 C4 C3 142.45(19) . . ?
C5 C4 C10 110.73(18) . . ?
C10 C4 C3 106.57(17) . . ?
C4 C5 C6 105.00(17) . . ?
C4 C5 C40 129.74(19) . . ?
C40 C5 C6 125.22(18) . . ?
C5 C6 S2 135.94(16) . . ?
C9 C6 S2 111.76(16) . . ?
C9 C6 C5 112.05(18) . . ?
C8 C7 S2 111.09(16) . . ?
C8 C7 C21 128.8(2) . . ?
C21 C7 S2 120.07(16) . . ?
C7 C8 H8 123.8 . . ?
C7 C8 C9 112.38(19) . . ?
C9 C8 H8 123.8 . . ?
C6 C9 C8 112.91(19) . . ?
C6 C9 C10 105.86(18) . . ?
C8 C9 C10 141.14(19) . . ?
C4 C10 C9 106.36(17) . . ?
C11 C10 C4 110.76(18) . . ?
C11 C10 C9 142.67(19) . . ?
C10 C11 C12 104.79(18) . . ?
C10 C11 C29 130.07(19) . . ?
C29 C11 C12 125.13(18) . . ?
C3 C12 S1 111.85(16) . . ?
C3 C12 C11 112.01(18) . . ?
C11 C12 S1 136.13(16) . . ?
C14 C13 C1 122.4(2) . . ?
C18 C13 C1 121.19(19) . . ?
C18 C13 C14 116.4(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(2) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
N1 C16 C15 121.8(2) . . ?
N1 C16 C17 121.3(2) . . ?
C17 C16 C15 116.8(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C7 122.1(2) . . ?
C26 C21 C7 121.4(2) . . ?
C26 C21 C22 116.5(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
N2 C24 C23 121.3(2) . . ?
N2 C24 C25 121.8(2) . . ?
C25 C24 C23 116.9(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C11 120.25(19) . . ?
C34 C29 C11 121.99(19) . . ?
C34 C29 C30 117.69(19) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C35 121.8(2) . . ?
C33 C32 C31 117.45(19) . . ?
C33 C32 C35 120.73(19) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C32 C35 H35A 108.4 . . ?
C32 C35 H35B 108.4 . . ?
C32 C35 C36 115.55(18) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 113.10(18) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 112.8(2) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C37 C38 C39 113.0(2) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C5 122.06(18) . . ?
C41 C40 C45 118.00(18) . . ?
C45 C40 C5 119.94(18) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.82(19) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.51(19) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 117.66(19) . . ?
C42 C43 C46 121.24(19) . . ?
C44 C43 C46 121.10(19) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.27(19) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.71(19) . . ?
C44 C45 H45 119.6 . . ?
C43 C46 H46A 108.6 . . ?
C43 C46 H46B 108.6 . . ?
C43 C46 C47 114.77(19) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.2(2) . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C47 C48 C49 112.3(2) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C48 C49 C50 113.0(3) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 Cl1 C51 72.1(4) . 2_565 ?
Cl1 C51 Cl1 107.9(4) . 2_565 ?
Cl1 C51 H51A 110.1 . . ?
Cl1 C51 H51A 110.1 2_565 . ?
Cl1 C51 H51B 110.1 . . ?
Cl1 C51 H51B 110.1 2_565 . ?
H51A C51 H51B 108.4 . . ?
C52 Cl2 C52 42.9(16) . 2_657 ?
Cl2 C52 Cl2 137.1(16) . 2_657 ?
Cl2 C52 H52A 102.8 . . ?
Cl2 C52 H52A 102.8 2_657 . ?
Cl2 C52 H52B 102.8 . . ?
Cl2 C52 H52B 102.8 2_657 . ?
H52A C52 H52B 105.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19A Cl2 0.98 2.32 3.214(6) 151.9 . yes

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
S1 C1 C2 C3 0.0(2) . . . . ?
S1 C1 C13 C14 2.9(3) . . . . ?
S1 C1 C13 C18 -176.79(17) . . . . ?
S2 C6 C9 C8 2.2(2) . . . . ?
S2 C6 C9 C10 -175.08(14) . . . . ?
S2 C7 C8 C9 -0.3(2) . . . . ?
S2 C7 C21 C22 -13.5(3) . . . . ?
S2 C7 C21 C26 166.76(16) . . . . ?
N1 C16 C17 C18 -176.7(2) . . . . ?
N2 C24 C25 C26 178.9(2) . . . . ?
C1 S1 C12 C3 -0.60(16) . . . . ?
C1 S1 C12 C11 -179.2(2) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C1 C2 C3 C12 -0.4(3) . . . . ?
C1 C13 C14 C15 -178.7(2) . . . . ?
C1 C13 C18 C17 178.4(2) . . . . ?
C2 C1 C13 C14 -178.5(2) . . . . ?
C2 C1 C13 C18 1.8(3) . . . . ?
C2 C3 C4 C5 7.3(5) . . . . ?
C2 C3 C4 C10 -179.6(3) . . . . ?
C2 C3 C12 S1 0.7(2) . . . . ?
C2 C3 C12 C11 179.66(17) . . . . ?
C3 C4 C5 C6 173.4(3) . . . . ?
C3 C4 C5 C40 -4.6(4) . . . . ?
C3 C4 C10 C9 -175.92(16) . . . . ?
C3 C4 C10 C11 0.1(2) . . . . ?
C4 C3 C12 S1 -178.98(14) . . . . ?
C4 C3 C12 C11 0.0(2) . . . . ?
C4 C5 C6 S2 173.23(18) . . . . ?
C4 C5 C6 C9 -0.3(2) . . . . ?
C4 C5 C40 C41 -32.7(3) . . . . ?
C4 C5 C40 C45 147.1(2) . . . . ?
C4 C10 C11 C12 -0.1(2) . . . . ?
C4 C10 C11 C29 179.02(19) . . . . ?
C5 C4 C10 C9 -0.4(2) . . . . ?
C5 C4 C10 C11 175.60(18) . . . . ?
C5 C6 C9 C8 177.42(17) . . . . ?
C5 C6 C9 C10 0.1(2) . . . . ?
C5 C40 C41 C42 -179.5(2) . . . . ?
C5 C40 C45 C44 -178.91(19) . . . . ?
C6 S2 C7 C8 1.35(17) . . . . ?
C6 S2 C7 C21 -177.72(18) . . . . ?
C6 C5 C40 C41 149.6(2) . . . . ?
C6 C5 C40 C45 -30.6(3) . . . . ?
C6 C9 C10 C4 0.2(2) . . . . ?
C6 C9 C10 C11 -173.6(3) . . . . ?
C7 S2 C6 C5 -175.6(2) . . . . ?
C7 S2 C6 C9 -2.04(17) . . . . ?
C7 C8 C9 C6 -1.2(3) . . . . ?
C7 C8 C9 C10 174.7(2) . . . . ?
C7 C21 C22 C23 -179.8(2) . . . . ?
C7 C21 C26 C25 179.3(2) . . . . ?
C8 C7 C21 C22 167.6(2) . . . . ?
C8 C7 C21 C26 -12.1(3) . . . . ?
C8 C9 C10 C4 -175.9(3) . . . . ?
C8 C9 C10 C11 10.3(5) . . . . ?
C9 C10 C11 C12 173.6(3) . . . . ?
C9 C10 C11 C29 -7.3(4) . . . . ?
C10 C4 C5 C6 0.4(2) . . . . ?
C10 C4 C5 C40 -177.6(2) . . . . ?
C10 C11 C12 S1 178.67(18) . . . . ?
C10 C11 C12 C3 0.1(2) . . . . ?
C10 C11 C29 C30 156.9(2) . . . . ?
C10 C11 C29 C34 -26.2(3) . . . . ?
C11 C29 C30 C31 176.99(19) . . . . ?
C11 C29 C34 C33 -176.52(19) . . . . ?
C12 S1 C1 C2 0.35(16) . . . . ?
C12 S1 C1 C13 179.17(17) . . . . ?
C12 C3 C4 C5 -173.2(3) . . . . ?
C12 C3 C4 C10 0.0(2) . . . . ?
C12 C11 C29 C30 -24.2(3) . . . . ?
C12 C11 C29 C34 152.7(2) . . . . ?
C13 C1 C2 C3 -178.7(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
C14 C15 C16 N1 176.3(2) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C19 N1 C16 C15 8.3(4) . . . . ?
C19 N1 C16 C17 -174.0(3) . . . . ?
C20 N1 C16 C15 171.8(2) . . . . ?
C20 N1 C16 C17 -10.5(4) . . . . ?
C21 C7 C8 C9 178.6(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 N2 -179.4(2) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C27 N2 C24 C23 -11.7(3) . . . . ?
C27 N2 C24 C25 169.4(2) . . . . ?
C28 N2 C24 C23 -172.5(2) . . . . ?
C28 N2 C24 C25 8.5(3) . . . . ?
C29 C11 C12 S1 -0.5(3) . . . . ?
C29 C11 C12 C3 -179.09(18) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C29 C34 C33 0.5(3) . . . . ?
C30 C31 C32 C33 1.8(3) . . . . ?
C30 C31 C32 C35 -178.63(19) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C31 C32 C35 C36 27.0(3) . . . . ?
C32 C33 C34 C29 0.3(3) . . . . ?
C32 C35 C36 C37 -178.44(18) . . . . ?
C33 C32 C35 C36 -153.46(19) . . . . ?
C34 C29 C30 C31 0.0(3) . . . . ?
C35 C32 C33 C34 179.04(18) . . . . ?
C35 C36 C37 C38 179.11(19) . . . . ?
C36 C37 C38 C39 179.9(2) . . . . ?
C40 C5 C6 S2 -8.6(3) . . . . ?
C40 C5 C6 C9 177.80(19) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C41 C40 C45 C44 0.9(3) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C41 C42 C43 C46 -179.1(2) . . . . ?
C42 C43 C44 C45 1.2(3) . . . . ?
C42 C43 C46 C47 -140.8(2) . . . . ?
C43 C44 C45 C40 -1.9(3) . . . . ?
C43 C46 C47 C48 173.82(18) . . . . ?
C44 C43 C46 C47 39.7(3) . . . . ?
C45 C40 C41 C42 0.6(3) . . . . ?
C46 C43 C44 C45 -179.3(2) . . . . ?
C46 C47 C48 C49 -177.17(19) . . . . ?
C47 C48 C49 C50 177.3(2) . . . . ?
C51 Cl1 C51 Cl1 0.002(0) 2_565 . . 2_565 ?
C52 Cl2 C52 Cl2 -0.001(5) 2_657 . . 2_657 ?

_olex2_date_sample_data_collection 2020-07-14
_olex2_date_sample_submission    2020-07-13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with Paratone oil'
_olex2_submission_original_sample_id cx1938
_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 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.817
