# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nj-cu89
_database_code_depnum_ccdc_archive 'CCDC 2088325'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C42 H39 Cu N4 S2), 16(Cl O4), 4(O)'
_chemical_formula_sum            'C336 H312 Cl16 Cu8 N32 O68 S16'
_chemical_formula_weight         7474.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C352 H328 Cu8 N36 O56 S16 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.1362(6)
_cell_length_b                   11.2833(2)
_cell_length_c                   38.192(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.463(4)
_cell_angle_gamma                90
_cell_volume                     8819.7(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15305
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      74.4630
_cell_measurement_theta_min      4.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            60471
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         4.096
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -14.00   0.50    2.20    --  -38.50 141.00  45.00  170
  2  ω    -90.00  -8.00   0.50    2.20    --  -38.50 129.00-126.00  164
  3  ω     36.00 110.00   0.50    2.20    --   49.31-141.00 -12.00  148
  4  ω     30.00 103.00   0.50    2.20    --   49.31-129.00 159.00  146
  5  ω     39.00 115.00   0.50   11.00    --  102.63-129.00 159.00  152
  6  ω     39.00 124.00   0.50   11.00    --  102.63-141.00 -12.00  170
  7  ω     95.00 167.00   0.50   11.00    --  102.63 129.00-126.00  144
  8  ω     88.00 166.00   0.50   11.00    --  102.63 141.00  45.00  156
  9  ω   -105.00 -35.00   0.50    2.20    --  -38.50 -38.00  90.00  140
 10  ω    -42.00  28.00   0.50    2.20    --  -38.50  38.00-150.00  140
 11  ω   -101.00 -27.00   0.50    2.20    --  -38.50 -57.00  30.00  148
 12  ω    -44.00  31.00   0.50    2.20    --  -38.50  19.00-180.00  150
 13  ω    -17.00  53.00   0.50    2.20    --   49.31 -38.00 -30.00  140
 14  ω     46.00 116.00   0.50    2.20    --   49.31  38.00-180.00  140
 15  ω     38.00 112.00   0.50   11.00    --  102.63-125.00  30.00  148
 16  ω     38.00 107.00   0.50   11.00    --  102.63 -45.00 -30.00  138
 17  ω     40.00 116.00   0.50   11.00    --  102.63 -61.00 120.00  152
 18  ω     38.00 112.00   0.50   11.00    --  102.63-125.00-180.00  148
 19  ω     38.00 107.00   0.50   11.00    --  102.63 -45.00-150.00  138
 20  ω     99.00 171.00   0.50   11.00    --  102.63  30.00-150.00  144
 21  ω     34.00 107.00   0.50   11.00    --  102.63 -94.00-120.00  146
 22  ω     90.00 165.00   0.50   11.00    --  102.63  61.00 120.00  150
 23  ω     34.00 107.00   0.50   11.00    --  102.63 -94.00-180.00  146
 24  ω     35.00 106.00   0.50   11.00    --  102.63 -30.00   0.00  142
 25  ω     90.00 156.00   0.50   11.00    --  102.63  61.00  90.00  132
 26  ω     80.00 107.00   0.50   11.00    --  102.63 -94.00   0.00   54
 27  ω     57.00 106.00   0.50   11.00    --  102.63-125.00 -60.00   98
 28  ω     39.00 103.00   0.50   11.00    --  102.63 -45.00  90.00  128
 29  ω     56.00 106.00   0.50   11.00    --  102.63 -45.00 150.00  100
 30  ω    124.00 168.00   0.50   11.00    --  102.63 125.00-150.00   88
 31  ω     46.00  98.00   0.50   11.00    --  102.63 -45.00 -90.00  104
 32  ω     50.00 109.00   0.50   11.00    --  102.63 -61.00 -60.00  118
 33  ω    103.00 170.00   0.50   11.00    --  102.63  30.00-120.00  134
 34  ω     81.00 107.00   0.50   11.00    --  102.63 -94.00 -60.00   52
 35  ω    101.00 167.00   0.50   11.00    --  102.63  15.00-180.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0040497000
_diffrn_orient_matrix_UB_12      0.0312103000
_diffrn_orient_matrix_UB_13      0.0397414000
_diffrn_orient_matrix_UB_21      0.0434603000
_diffrn_orient_matrix_UB_22      -0.1095219000
_diffrn_orient_matrix_UB_23      0.0123034000
_diffrn_orient_matrix_UB_31      0.0613826000
_diffrn_orient_matrix_UB_32      0.0753470000
_diffrn_orient_matrix_UB_33      0.0014258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6567
_reflns_number_total             8076
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1106
_refine_ls_restrained_S_all      1.063
_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)+(0.1233P)²+58.3948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.2952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: S1(0.5) Cu1(0.5) Cu1'(0.5) S1A(0.5)
 Fixed U11: C2'(0.199344)
 Fixed U22: C2'(0.09595)
 Fixed U33: C2'(0.40005)
3.a Ternary CH refined with riding coordinates:
 C9'(H9')
3.b Secondary CH2 refined with riding coordinates:
 C8'(H8'A,H8'B), C7'(H7'A,H7'B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C21'(H21'), C6(H6), C6'(H6'), C2(H2), C15(H15), C12(H12), C3(H3),
 C14(H14), C4(H4), C15'(H15'), C13(H13), C11'(H11'), C17'(H17'), C17(H17),
 C18'(H18'), C18(H18), C14'(H14'), C21(H21), C13'(H13'), C19'(H19'), C20'(H20'),
  C12'(H12'), C19(H19), C1'(H1'), C20(H20), C4'(H4'), C3'(H3'), C2'(H2')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.6328(2) 0.7182(6) 0.39158(19) 0.056(2) Uani 0.5 1 d . . . . .
S1' S 0.46027(8) 0.72691(14) 0.35630(5) 0.0701(5) Uani 1 1 d . . . . .
Cl2 Cl 0.60469(10) 0.93286(17) 0.27001(6) 0.0856(6) Uani 1 1 d . . . . .
Cl1 Cl 0.39628(19) 0.6600(2) 0.47039(9) 0.1326(11) Uani 1 1 d . . . . .
N1 N 0.4918(3) 0.4244(5) 0.37663(18) 0.0739(16) Uani 1 1 d . . . . .
N2' N 0.5539(3) 0.5583(5) 0.32421(17) 0.0698(14) Uani 1 1 d . . . . .
N2 N 0.5670(3) 0.5464(6) 0.42889(16) 0.0785(16) Uani 1 1 d . . . . .
C10 C 0.7437(3) 0.6242(6) 0.3746(2) 0.0667(16) Uani 1 1 d . . . . .
C9 C 0.7214(3) 0.6748(5) 0.40663(19) 0.0633(16) Uani 1 1 d . . . . .
N1' N 0.6319(3) 0.4038(6) 0.3683(3) 0.103(3) Uani 1 1 d . . . . .
C10' C 0.4159(4) 0.9461(6) 0.3260(2) 0.0716(18) Uani 1 1 d . . . . .
C16 C 0.7605(3) 0.7793(6) 0.4241(2) 0.0691(17) Uani 1 1 d . . . . .
C9' C 0.4771(3) 0.8840(6) 0.34954(18) 0.0637(15) Uani 1 1 d . . . . .
H9' H 0.511902 0.888133 0.336734 0.076 Uiso 1 1 calc R . . . .
C16' C 0.5011(4) 0.9441(6) 0.3855(2) 0.0730(18) Uani 1 1 d . . . . .
C5 C 0.4857(4) 0.4043(6) 0.4105(2) 0.080(2) Uani 1 1 d . . . . .
C8' C 0.4524(4) 0.6720(6) 0.3113(2) 0.080(2) Uani 1 1 d . . . . .
H8'A H 0.428862 0.597424 0.308714 0.096 Uiso 1 1 calc R . . . .
H8'B H 0.426316 0.727641 0.294286 0.096 Uiso 1 1 calc R . . . .
C11 C 0.7258(4) 0.6785(7) 0.3404(2) 0.0751(18) Uani 1 1 d . . . . .
C8 C 0.6168(5) 0.7408(7) 0.4356(2) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.4569(4) 0.3583(6) 0.3498(3) 0.084(2) Uani 1 1 d . . . . .
H1 H 0.459774 0.372423 0.326274 0.101 Uiso 1 1 calc R . . . .
C7' C 0.5163(4) 0.6530(6) 0.30145(18) 0.079(2) Uani 1 1 d . . . . .
H7'A H 0.508096 0.630996 0.276160 0.095 Uiso 1 1 calc R . . . .
H7'B H 0.541375 0.725941 0.305005 0.095 Uiso 1 1 calc R . . . .
C21' C 0.4735(5) 0.9259(8) 0.4135(2) 0.094(2) Uani 1 1 d . . . . .
H21' H 0.438540 0.873766 0.411020 0.113 Uiso 1 1 calc R . . . .
O5 O 0.5409(3) 0.9016(8) 0.2516(3) 0.153(3) Uani 1 1 d . . . . .
O6 O 0.6174(5) 0.9156(9) 0.3069(2) 0.165(4) Uani 1 1 d . . . . .
C6 C 0.5272(4) 0.4800(7) 0.4382(2) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.523865 0.478240 0.462002 0.100 Uiso 1 1 calc R . . . .
C6' C 0.5829(4) 0.4773(7) 0.3102(3) 0.087(2) Uani 1 1 d . . . . .
H6' H 0.578767 0.476359 0.285414 0.104 Uiso 1 1 calc R . . . .
C2 C 0.4162(4) 0.2687(7) 0.3563(3) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.392871 0.222320 0.337266 0.118 Uiso 1 1 calc R . . . .
C15 C 0.7830(4) 0.5257(7) 0.3798(3) 0.087(2) Uani 1 1 d . . . . .
H15 H 0.795188 0.490231 0.402518 0.105 Uiso 1 1 calc R . . . .
C12 C 0.7488(4) 0.6299(9) 0.3128(2) 0.096(2) Uani 1 1 d . . . . .
H12 H 0.737311 0.665357 0.290146 0.115 Uiso 1 1 calc R . . . .
C7 C 0.6115(5) 0.6253(8) 0.4547(2) 0.084(2) Uani 1 1 d . . . . .
C5' C 0.6218(4) 0.3886(8) 0.3328(4) 0.109(3) Uani 1 1 d . . . . .
C3 C 0.4108(4) 0.2495(8) 0.3901(4) 0.108(3) Uani 1 1 d . . . . .
H3 H 0.383352 0.189933 0.394508 0.130 Uiso 1 1 calc R . . . .
C14 C 0.8046(4) 0.4793(8) 0.3515(3) 0.102(3) Uani 1 1 d . . . . .
H14 H 0.830537 0.411644 0.355366 0.122 Uiso 1 1 calc R . . . .
C4 C 0.4456(4) 0.3176(8) 0.4181(3) 0.104(3) Uani 1 1 d . . . . .
H4 H 0.442139 0.305311 0.441648 0.125 Uiso 1 1 calc R . . . .
C15' C 0.3575(4) 0.9435(8) 0.3339(3) 0.098(3) Uani 1 1 d . . . . .
H15' H 0.352202 0.898957 0.353479 0.118 Uiso 1 1 calc R . . . .
C13 C 0.7889(5) 0.5296(10) 0.3177(3) 0.107(3) Uani 1 1 d . . . . .
H13 H 0.804275 0.498275 0.298819 0.128 Uiso 1 1 calc R . . . .
C11' C 0.4231(5) 1.0133(9) 0.2977(2) 0.108(3) Uani 1 1 d . . . . .
H11' H 0.463429 1.018390 0.292095 0.129 Uiso 1 1 calc R . . . .
C17' C 0.5531(5) 1.0207(8) 0.3904(3) 0.104(3) Uani 1 1 d . . . . .
H17' H 0.572775 1.034297 0.371507 0.125 Uiso 1 1 calc R . . . .
C17 C 0.7605(4) 0.8869(7) 0.4062(3) 0.100(3) Uani 1 1 d . . . . .
H17 H 0.736097 0.895073 0.382475 0.120 Uiso 1 1 calc R . . . .
C18' C 0.5763(8) 1.0776(9) 0.4229(4) 0.138(5) Uani 1 1 d . . . . .
H18' H 0.611770 1.128516 0.425670 0.166 Uiso 1 1 calc R . . . .
C18 C 0.7965(5) 0.9814(7) 0.4235(3) 0.110(3) Uani 1 1 d . . . . .
H18 H 0.793624 1.054050 0.411725 0.133 Uiso 1 1 calc R . . . .
C14' C 0.3047(5) 1.0065(9) 0.3132(3) 0.108(3) Uani 1 1 d . . . . .
H14' H 0.264994 1.005275 0.319538 0.129 Uiso 1 1 calc R . . . .
C21 C 0.8036(6) 0.7654(9) 0.4564(2) 0.124(4) Uani 1 1 d . . . . .
H21 H 0.808088 0.691772 0.467681 0.149 Uiso 1 1 calc R . . . .
C13' C 0.3101(5) 1.0677(9) 0.2848(3) 0.105(3) Uani 1 1 d . . . . .
H13' H 0.273723 1.105475 0.270337 0.126 Uiso 1 1 calc R . . . .
C19' C 0.5495(8) 1.0619(10) 0.4504(4) 0.130(5) Uani 1 1 d . . . . .
H19' H 0.565647 1.101804 0.472061 0.156 Uiso 1 1 calc R . . . .
C20' C 0.4978(6) 0.9862(12) 0.4464(3) 0.124(4) Uani 1 1 d . . . . .
H20' H 0.478589 0.974378 0.465549 0.148 Uiso 1 1 calc R . . . .
O8 O 0.6248(7) 1.0442(9) 0.2624(3) 0.218(6) Uani 1 1 d . . . . .
C12' C 0.3683(6) 1.0754(11) 0.2767(3) 0.124(4) Uani 1 1 d . . . . .
H12' H 0.372718 1.121777 0.257345 0.149 Uiso 1 1 calc R . . . .
O1 O 0.3625(8) 0.7173(11) 0.4408(4) 0.271(9) Uani 1 1 d . . . . .
C19 C 0.8358(7) 0.9709(10) 0.4572(3) 0.139(5) Uani 1 1 d . . . . .
H19 H 0.858046 1.036030 0.469253 0.167 Uiso 1 1 calc R . . . .
O4 O 0.4637(7) 0.6961(12) 0.4830(4) 0.237(6) Uani 1 1 d . . . . .
O7 O 0.6478(5) 0.8532(13) 0.2611(4) 0.224(6) Uani 1 1 d . . . . .
C1' C 0.6679(6) 0.3251(9) 0.3907(5) 0.152(5) Uani 1 1 d . . . . .
H1' H 0.673760 0.334847 0.415515 0.182 Uiso 1 1 calc R . . . .
C20 C 0.8417(8) 0.8607(14) 0.4730(3) 0.181(8) Uani 1 1 d . . . . .
H20 H 0.871522 0.849441 0.495202 0.218 Uiso 1 1 calc R . . . .
C4' C 0.6478(7) 0.2937(12) 0.3193(6) 0.185(7) Uani 1 1 d . . . . .
H4' H 0.641076 0.282422 0.294505 0.222 Uiso 1 1 calc R . . . .
O2 O 0.3697(9) 0.7000(15) 0.5000(5) 0.295(9) Uani 1 1 d . . . . .
C3' C 0.6852(11) 0.2132(15) 0.3443(8) 0.239(12) Uani 1 1 d . . . . .
H3' H 0.702315 0.146031 0.335916 0.286 Uiso 1 1 calc R . . . .
C2' C 0.6960(11) 0.2315(16) 0.3785(8) 0.232(4) Uani 1 1 d . . . . .
H2' H 0.723078 0.180530 0.394748 0.278 Uiso 1 1 calc R . . . .
O3 O 0.3935(6) 0.5427(7) 0.4699(3) 0.177(4) Uani 1 1 d . . . . .
Cu1 Cu 0.56469(13) 0.5492(3) 0.37776(11) 0.0597(14) Uani 0.5 1 d . . . . .
Cu1' Cu 0.5678(2) 0.5458(4) 0.37672(10) 0.088(2) Uani 0.5 1 d . . . . .
O9 O 0.750000 0.473(2) 0.500000 0.300(13) Uani 1 2 d S T P . .
S1A S 0.6379(4) 0.7159(7) 0.39175(17) 0.081(3) Uani 0.5 1 d . . . . .
H7A H 0.656(3) 0.594(6) 0.4547(17) 0.063(18) Uiso 1 1 d . . . . .
H8A H 0.577(4) 0.787(6) 0.4279(19) 0.07(2) Uiso 1 1 d . . . . .
H7B H 0.587(6) 0.646(10) 0.473(3) 0.15(4) Uiso 1 1 d . . . . .
H8B H 0.648(4) 0.773(8) 0.451(2) 0.10(3) Uiso 1 1 d . . . . .
H9 H 0.721(3) 0.623(6) 0.4248(16) 0.056(17) Uiso 1 1 d . . . . .


_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 C9 1.883(8) . ?
S1 C8 1.813(11) . ?
S1 Cu1 2.368(7) . ?
S1 Cu1' 2.367(8) . ?
S1' C9' 1.839(6) . ?
S1' C8' 1.795(8) . ?
Cl2 O5 1.402(7) . ?
Cl2 O6 1.382(8) . ?
Cl2 O8 1.380(8) . ?
Cl2 O7 1.382(10) . ?
Cl1 O1 1.342(10) . ?
Cl1 O4 1.445(12) . ?
Cl1 O2 1.454(15) . ?
Cl1 O3 1.325(8) . ?
N1 C5 1.349(10) . ?
N1 C1 1.332(9) . ?
N1 Cu1 2.080(6) . ?
N1 Cu1' 2.110(7) . ?
N2' C7' 1.478(9) . ?
N2' C6' 1.289(9) . ?
N2' Cu1 2.003(7) . ?
N2' Cu1' 1.958(7) . ?
N2 C6 1.241(9) . ?
N2 C7 1.479(10) . ?
N2 Cu1 1.942(7) . ?
N2 Cu1' 1.997(7) . ?
C10 C9 1.527(10) . ?
C10 C11 1.407(10) . ?
C10 C15 1.373(10) . ?
C9 C16 1.497(9) . ?
C9 S1A 1.776(10) . ?
C9 H9 0.91(6) . ?
N1' C5' 1.330(14) . ?
N1' C1' 1.333(13) . ?
N1' Cu1 2.258(8) . ?
N1' Cu1' 2.174(9) . ?
C10' C9' 1.547(9) . ?
C10' C15' 1.344(11) . ?
C10' C11' 1.361(11) . ?
C16 C17 1.393(10) . ?
C16 C21 1.347(11) . ?
C9' H9' 0.9800 . ?
C9' C16' 1.501(10) . ?
C16' C21' 1.358(12) . ?
C16' C17' 1.374(12) . ?
C5 C6 1.468(12) . ?
C5 C4 1.373(11) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C8' C7' 1.506(11) . ?
C11 C12 1.379(11) . ?
C8 C7 1.511(12) . ?
C8 S1A 1.858(11) . ?
C8 H8A 0.98(8) . ?
C8 H8B 0.84(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(11) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C21' H21' 0.9300 . ?
C21' C20' 1.408(14) . ?
C6 H6 0.9300 . ?
C6' H6' 0.9300 . ?
C6' C5' 1.436(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.379(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(14) . ?
C7 H7A 1.01(7) . ?
C7 H7B 1.00(11) . ?
C5' C4' 1.363(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(15) . ?
C14 H14 0.9300 . ?
C14 C13 1.373(14) . ?
C4 H4 0.9300 . ?
C15' H15' 0.9300 . ?
C15' C14' 1.390(12) . ?
C13 H13 0.9300 . ?
C11' H11' 0.9300 . ?
C11' C12' 1.417(13) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.375(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(12) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.322(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.351(15) . ?
C14' H14' 0.9300 . ?
C14' C13' 1.314(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.398(13) . ?
C13' H13' 0.9300 . ?
C13' C12' 1.345(15) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.365(18) . ?
C20' H20' 0.9300 . ?
C12' H12' 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.375(18) . ?
C1' H1' 0.9300 . ?
C1' C2' 1.35(2) . ?
C20 H20 0.9300 . ?
C4' H4' 0.9300 . ?
C4' C3' 1.41(3) . ?
C3' H3' 0.9300 . ?
C3' C2' 1.29(3) . ?
C2' H2' 0.9300 . ?
Cu1 S1A 2.409(8) . ?
Cu1' S1A 2.405(8) . ?

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
C9 S1 Cu1 111.2(4) . . ?
C9 S1 Cu1' 109.5(4) . . ?
C8 S1 C9 98.9(5) . . ?
C8 S1 Cu1 94.4(4) . . ?
C8 S1 Cu1' 96.1(4) . . ?
Cu1' S1 Cu1 2.26(18) . . ?
C8' S1' C9' 100.0(3) . . ?
O6 Cl2 O5 113.2(6) . . ?
O6 Cl2 O7 100.8(8) . . ?
O8 Cl2 O5 115.5(6) . . ?
O8 Cl2 O6 110.6(7) . . ?
O8 Cl2 O7 106.5(9) . . ?
O7 Cl2 O5 108.9(7) . . ?
O1 Cl1 O4 114.7(9) . . ?
O1 Cl1 O2 106.1(12) . . ?
O4 Cl1 O2 101.2(10) . . ?
O3 Cl1 O1 117.1(8) . . ?
O3 Cl1 O4 108.9(9) . . ?
O3 Cl1 O2 107.3(10) . . ?
C5 N1 Cu1 110.0(5) . . ?
C5 N1 Cu1' 111.2(5) . . ?
C1 N1 C5 118.4(7) . . ?
C1 N1 Cu1 131.4(6) . . ?
C1 N1 Cu1' 129.8(6) . . ?
Cu1 N1 Cu1' 2.4(2) . . ?
C7' N2' Cu1 123.0(5) . . ?
C7' N2' Cu1' 125.2(5) . . ?
C6' N2' C7' 120.7(7) . . ?
C6' N2' Cu1 116.2(6) . . ?
C6' N2' Cu1' 114.1(6) . . ?
Cu1' N2' Cu1 2.4(2) . . ?
C6 N2 C7 122.4(7) . . ?
C6 N2 Cu1 116.7(6) . . ?
C6 N2 Cu1' 117.3(6) . . ?
C7 N2 Cu1 120.8(5) . . ?
C7 N2 Cu1' 120.2(5) . . ?
Cu1 N2 Cu1' 2.2(2) . . ?
C11 C10 C9 121.0(6) . . ?
C15 C10 C9 118.9(7) . . ?
C15 C10 C11 120.1(8) . . ?
S1 C9 H9 102(4) . . ?
C10 C9 S1 109.6(5) . . ?
C10 C9 S1A 108.8(5) . . ?
C10 C9 H9 116(4) . . ?
C16 C9 S1 109.1(5) . . ?
C16 C9 C10 114.0(6) . . ?
C16 C9 S1A 109.3(5) . . ?
C16 C9 H9 106(4) . . ?
S1A C9 S1 0.9(4) . . ?
S1A C9 H9 102(4) . . ?
C5' N1' C1' 119.4(11) . . ?
C5' N1' Cu1 108.0(6) . . ?
C5' N1' Cu1' 107.4(6) . . ?
C1' N1' Cu1 131.4(10) . . ?
C1' N1' Cu1' 132.2(10) . . ?
Cu1' N1' Cu1 1.03(19) . . ?
C15' C10' C9' 122.8(7) . . ?
C15' C10' C11' 118.9(7) . . ?
C11' C10' C9' 118.1(7) . . ?
C17 C16 C9 122.4(7) . . ?
C21 C16 C9 119.2(7) . . ?
C21 C16 C17 117.8(7) . . ?
S1' C9' H9' 108.1 . . ?
C10' C9' S1' 110.8(5) . . ?
C10' C9' H9' 108.1 . . ?
C16' C9' S1' 109.9(5) . . ?
C16' C9' C10' 111.7(5) . . ?
C16' C9' H9' 108.1 . . ?
C21' C16' C9' 122.7(7) . . ?
C21' C16' C17' 118.4(8) . . ?
C17' C16' C9' 118.9(8) . . ?
N1 C5 C6 114.2(6) . . ?
N1 C5 C4 122.4(9) . . ?
C4 C5 C6 123.4(9) . . ?
S1' C8' H8'A 108.6 . . ?
S1' C8' H8'B 108.6 . . ?
H8'A C8' H8'B 107.6 . . ?
C7' C8' S1' 114.5(5) . . ?
C7' C8' H8'A 108.6 . . ?
C7' C8' H8'B 108.6 . . ?
C12 C11 C10 118.1(8) . . ?
S1 C8 S1A 3.1(4) . . ?
S1 C8 H8A 98(4) . . ?
S1 C8 H8B 113(6) . . ?
C7 C8 S1 112.3(6) . . ?
C7 C8 S1A 111.6(6) . . ?
C7 C8 H8A 116(4) . . ?
C7 C8 H8B 101(6) . . ?
S1A C8 H8A 101(4) . . ?
S1A C8 H8B 111(6) . . ?
H8A C8 H8B 117(8) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(9) . . ?
C2 C1 H1 119.3 . . ?
N2' C7' C8' 109.9(6) . . ?
N2' C7' H7'A 109.7 . . ?
N2' C7' H7'B 109.7 . . ?
C8' C7' H7'A 109.7 . . ?
C8' C7' H7'B 109.7 . . ?
H7'A C7' H7'B 108.2 . . ?
C16' C21' H21' 120.1 . . ?
C16' C21' C20' 119.8(11) . . ?
C20' C21' H21' 120.1 . . ?
N2 C6 C5 118.0(8) . . ?
N2 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
N2' C6' H6' 119.8 . . ?
N2' C6' C5' 120.4(9) . . ?
C5' C6' H6' 119.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(9) . . ?
C3 C2 H2 120.2 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0(9) . . ?
C14 C15 H15 120.0 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(9) . . ?
C13 C12 H12 118.7 . . ?
N2 C7 C8 108.0(7) . . ?
N2 C7 H7A 103(4) . . ?
N2 C7 H7B 105(7) . . ?
C8 C7 H7A 97(4) . . ?
C8 C7 H7B 104(7) . . ?
H7A C7 H7B 137(8) . . ?
N1' C5' C6' 116.4(7) . . ?
N1' C5' C4' 120.6(13) . . ?
C4' C5' C6' 123.1(14) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(9) . . ?
C4 C3 H3 119.9 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.2(9) . . ?
C13 C14 H14 118.9 . . ?
C5 C4 C3 118.1(10) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C10' C15' H15' 119.6 . . ?
C10' C15' C14' 120.8(9) . . ?
C14' C15' H15' 119.6 . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 117.0(9) . . ?
C14 C13 H13 121.5 . . ?
C10' C11' H11' 120.5 . . ?
C10' C11' C12' 119.1(10) . . ?
C12' C11' H11' 120.5 . . ?
C16' C17' H17' 119.7 . . ?
C16' C17' C18' 120.6(11) . . ?
C18' C17' H17' 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17 119.8 . . ?
C17' C18' H18' 119.1 . . ?
C19' C18' C17' 121.9(13) . . ?
C19' C18' H18' 119.1 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(9) . . ?
C19 C18 H18 119.2 . . ?
C15' C14' H14' 119.5 . . ?
C13' C14' C15' 121.1(10) . . ?
C13' C14' H14' 119.5 . . ?
C16 C21 H21 119.8 . . ?
C16 C21 C20 120.5(10) . . ?
C20 C21 H21 119.7 . . ?
C14' C13' H13' 120.1 . . ?
C14' C13' C12' 119.7(9) . . ?
C12' C13' H13' 120.1 . . ?
C18' C19' H19' 120.5 . . ?
C18' C19' C20' 119.1(12) . . ?
C20' C19' H19' 120.5 . . ?
C21' C20' H20' 119.8 . . ?
C19' C20' C21' 120.3(12) . . ?
C19' C20' H20' 119.8 . . ?
C11' C12' H12' 119.8 . . ?
C13' C12' C11' 120.3(10) . . ?
C13' C12' H12' 119.8 . . ?
C18 C19 H19 121.2 . . ?
C18 C19 C20 117.7(9) . . ?
C20 C19 H19 121.2 . . ?
N1' C1' H1' 119.1 . . ?
N1' C1' C2' 121.9(18) . . ?
C2' C1' H1' 119.1 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(11) . . ?
C19 C20 H20 119.4 . . ?
C5' C4' H4' 121.2 . . ?
C5' C4' C3' 117.5(18) . . ?
C3' C4' H4' 121.2 . . ?
C4' C3' H3' 119.6 . . ?
C2' C3' C4' 120.8(16) . . ?
C2' C3' H3' 119.6 . . ?
C1' C2' H2' 120.2 . . ?
C3' C2' C1' 120(2) . . ?
C3' C2' H2' 120.2 . . ?
S1 Cu1 S1A 2.4(3) . . ?
N1 Cu1 S1 162.9(3) . . ?
N1 Cu1 N1' 89.8(3) . . ?
N1 Cu1 S1A 164.7(3) . . ?
N2' Cu1 S1 95.4(3) . . ?
N2' Cu1 N1 96.8(3) . . ?
N2' Cu1 N1' 77.8(3) . . ?
N2' Cu1 S1A 95.2(3) . . ?
N2 Cu1 S1 85.9(3) . . ?
N2 Cu1 N1 80.9(3) . . ?
N2 Cu1 N2' 174.6(3) . . ?
N2 Cu1 N1' 106.9(4) . . ?
N2 Cu1 S1A 86.4(3) . . ?
N1' Cu1 S1 104.4(2) . . ?
N1' Cu1 S1A 102.0(3) . . ?
S1 Cu1' S1A 2.5(3) . . ?
N1 Cu1' S1 158.4(3) . . ?
N1 Cu1' N1' 91.4(3) . . ?
N1 Cu1' S1A 160.3(3) . . ?
N2' Cu1' S1 96.7(3) . . ?
N2' Cu1' N1 97.2(3) . . ?
N2' Cu1' N2 170.1(4) . . ?
N2' Cu1' N1' 80.9(4) . . ?
N2' Cu1' S1A 96.5(3) . . ?
N2 Cu1' S1 84.7(3) . . ?
N2 Cu1' N1 78.9(3) . . ?
N2 Cu1' N1' 108.2(4) . . ?
N2 Cu1' S1A 85.3(3) . . ?
N1' Cu1' S1 107.2(3) . . ?
N1' Cu1' S1A 104.7(3) . . ?
C9 S1A C8 101.2(5) . . ?
C9 S1A Cu1 113.5(4) . . ?
C9 S1A Cu1' 111.8(4) . . ?
C8 S1A Cu1 91.9(4) . . ?
C8 S1A Cu1' 93.6(4) . . ?
Cu1' S1A Cu1 2.22(17) . . ?

_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 3.614
_oxdiff_exptl_absorpt_empirical_full_min 0.450
####################################################################### 
# 
# 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_nj-68
_database_code_depnum_ccdc_archive 'CCDC 2088328'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Cl2 Cu N2 S'
_chemical_formula_sum            'C21 H22 Cl2 Cu N2 S'
_chemical_formula_weight         468.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H84 Cl8 Cu4 N8 S4 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0171(3)
_cell_length_b                   9.22230(10)
_cell_length_c                   13.3042(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.124(2)
_cell_angle_gamma                90
_cell_volume                     2076.00(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17749
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3720
_cell_measurement_theta_min      5.2050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         5.228
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  25.00   0.50    0.80    --  -38.50  56.00 -34.00  150
  2  ω   -101.00 -27.00   0.50    0.80    --  -38.50 -56.00-176.00  148
  3  ω     37.00 112.00   0.50    0.80    --   48.56  56.00 -34.00  150
  4  ω    -14.00  60.00   0.50    0.80    --   48.56 -56.00-176.00  148
  5  ω     90.00 164.00   0.50    4.00    --  101.38  56.00 -34.00  148
  6  ω     39.00 113.00   0.50    4.00    --  101.38 -56.00-176.00  148
  7  ω    -50.00  24.00   0.50    0.80    --  -38.50  57.00-180.00  148
  8  ω    -86.00  -6.00   0.50    0.80    --  -38.50 125.00   0.00  160
  9  ω   -105.00 -35.00   0.50    0.80    --  -38.50 -37.00-150.00  140
 10  ω      7.00  85.00   0.50    0.80    --   48.56 -99.00  30.00  156
 11  ω     45.00 115.00   0.50    0.80    --   48.56  37.00-180.00  140
 12  ω     88.00 164.00   0.50    4.00    --  101.38  61.00-180.00  152
 13  ω     88.00 164.00   0.50    4.00    --  101.38  61.00 -60.00  152
 14  ω     33.00 107.00   0.50    4.00    --  101.38 -94.00 150.00  148
 15  ω     33.00 107.00   0.50    4.00    --  101.38 -94.00   0.00  148
 16  ω     91.00 165.00   0.50    4.00    --  101.38  55.00 165.47  148
 17  ω     37.00 125.00   0.50    4.00    --  101.38 -77.00 150.00  176
 18  ω    104.00 171.00   0.50    4.00    --  101.38 111.00-120.00  134
 19  ω     32.00 109.00   0.50    4.00    --  101.38-111.00   0.00  154
 20  ω     37.00 106.00   0.50    4.00    --  101.38 -45.00-120.00  138
 21  ω     33.00 105.00   0.50    4.00    --  101.38 -30.00 150.00  144
 22  ω     32.00 109.00   0.50    4.00    --  101.38-111.00  90.00  154
 23  ω     32.00 109.00   0.50    4.00    --  101.38-111.00 120.00  154
 24  ω     97.00 166.00   0.50    4.00    --  101.38  45.00  90.00  138
 25  ω     33.00 107.00   0.50    4.00    --  101.38 -94.00-150.00  148
 26  ω     97.00 166.00   0.50    4.00    --  101.38  45.00-150.00  138
 27  ω    104.00 171.00   0.50    4.00    --  101.38 111.00 -90.00  134
 28  ω     33.00 105.00   0.50    4.00    --  101.38 -30.00 -30.00  144
 29  ω     33.00 107.00   0.50    4.00    --  101.38 -94.00-120.00  148
 30  ω     33.00 107.00   0.50    4.00    --  101.38 -94.00 120.00  148
 31  ω    103.00 166.00   0.50    4.00    --  101.38  77.00-120.00  126
 32  ω     39.00 115.00   0.50    4.00    --  101.38 -61.00 -30.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156353000
_diffrn_orient_matrix_UB_12      0.1204112000
_diffrn_orient_matrix_UB_13      0.0758132000
_diffrn_orient_matrix_UB_21      -0.0593249000
_diffrn_orient_matrix_UB_22      0.0715703000
_diffrn_orient_matrix_UB_23      -0.0804974000
_diffrn_orient_matrix_UB_31      -0.0672064000
_diffrn_orient_matrix_UB_32      -0.0912145000
_diffrn_orient_matrix_UB_33      0.0365314000
_diffrn_oxdiff_digest_frames     
;
0142da9884a7e3febc3a35d2c15fa10e4200037f90a
;
_diffrn_oxdiff_digest_hkl        
;
0120da44d82a8810551e2170221593f848d922
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3565
_reflns_number_total             3790
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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         0.971
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.042
_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)+(0.0750P)²+1.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C11(H11), C2(H2A), C17(H17), C14(H14), C3(H3), C4(H4),
 C13(H13), C21(H21), C12(H12), C20(H20), C19(H19), C18(H18)
;
_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
Cu1 Cu 0.11805(2) 0.73219(3) 0.29343(2) 0.01445(13) Uani 1 1 d . . . . .
Cl2 Cl 0.11903(3) 0.93669(5) 0.19968(4) 0.01881(15) Uani 1 1 d . . . . .
Cl1 Cl 0.08211(3) 0.84685(5) 0.43124(4) 0.01852(15) Uani 1 1 d . . . . .
S1 S 0.27909(3) 0.69198(6) 0.35466(4) 0.01908(16) Uani 1 1 d . . . . .
N1 N 0.09874(10) 0.5310(2) 0.34484(14) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.14166(11) 0.6202(2) 0.16837(14) 0.0170(4) Uani 1 1 d . . . . .
H2 H 0.113850 0.670680 0.110246 0.020 Uiso 1 1 calc R . . . .
C1 C 0.08913(13) 0.4953(2) 0.44039(17) 0.0184(5) Uani 1 1 d . . . . .
H1 H 0.089801 0.568523 0.488567 0.022 Uiso 1 1 calc R . . . .
C10 C 0.32730(13) 0.9695(3) 0.39328(17) 0.0190(5) Uani 1 1 d . . . . .
C5 C 0.09807(13) 0.4252(2) 0.27508(18) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.10760(14) 0.4732(3) 0.16891(18) 0.0203(5) Uani 1 1 d . . . . .
H6A H 0.141856 0.405824 0.138440 0.024 Uiso 1 1 calc R . . . .
H6B H 0.056508 0.472544 0.128878 0.024 Uiso 1 1 calc R . . . .
C7 C 0.22663(13) 0.6216(3) 0.15300(17) 0.0208(5) Uani 1 1 d . . . . .
H7A H 0.241515 0.718988 0.135121 0.025 Uiso 1 1 calc R . . . .
H7B H 0.234948 0.558238 0.096893 0.025 Uiso 1 1 calc R . . . .
C16 C 0.38460(14) 0.8460(3) 0.24531(19) 0.0214(5) Uani 1 1 d . . . . .
C15 C 0.38698(13) 0.9498(3) 0.47194(19) 0.0219(5) Uani 1 1 d . . . . .
H15 H 0.419641 0.868908 0.472212 0.026 Uiso 1 1 calc R . . . .
C11 C 0.27816(14) 1.0898(3) 0.3948(2) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.237489 1.103319 0.343148 0.030 Uiso 1 1 calc R . . . .
C2 C 0.07823(14) 0.3533(3) 0.46999(19) 0.0221(5) Uani 1 1 d . . . . .
H2A H 0.071724 0.331346 0.536832 0.027 Uiso 1 1 calc R . . . .
C17 C 0.38221(15) 0.9181(3) 0.1534(2) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.338117 0.973431 0.130876 0.032 Uiso 1 1 calc R . . . .
C14 C 0.39823(14) 1.0502(3) 0.55029(19) 0.0235(5) Uani 1 1 d . . . . .
H14 H 0.438486 1.036496 0.602430 0.028 Uiso 1 1 calc R . . . .
C3 C 0.07722(14) 0.2443(3) 0.3978(2) 0.0230(5) Uani 1 1 d . . . . .
H3 H 0.069875 0.148065 0.415530 0.028 Uiso 1 1 calc R . . . .
C9 C 0.31403(13) 0.8639(2) 0.30487(17) 0.0192(5) Uani 1 1 d . . . . .
H9 H 0.270695 0.902856 0.258235 0.023 Uiso 1 1 calc R . . . .
C8 C 0.27949(14) 0.5730(3) 0.24567(19) 0.0221(5) Uani 1 1 d . . . . .
H8A H 0.333223 0.565450 0.228138 0.027 Uiso 1 1 calc R . . . .
H8B H 0.263079 0.476936 0.264567 0.027 Uiso 1 1 calc R . . . .
C4 C 0.08722(14) 0.2804(2) 0.29974(19) 0.0214(5) Uani 1 1 d . . . . .
H4 H 0.086736 0.208924 0.250395 0.026 Uiso 1 1 calc R . . . .
C13 C 0.34935(15) 1.1707(3) 0.5506(2) 0.0256(5) Uani 1 1 d . . . . .
H13 H 0.356928 1.237989 0.602775 0.031 Uiso 1 1 calc R . . . .
C21 C 0.45002(15) 0.7595(3) 0.2764(2) 0.0262(5) Uani 1 1 d . . . . .
H21 H 0.452022 0.708678 0.337021 0.031 Uiso 1 1 calc R . . . .
C12 C 0.28959(16) 1.1903(3) 0.4734(2) 0.0283(6) Uani 1 1 d . . . . .
H12 H 0.256742 1.270860 0.473713 0.034 Uiso 1 1 calc R . . . .
C20 C 0.51242(16) 0.7492(3) 0.2167(2) 0.0309(6) Uani 1 1 d . . . . .
H20 H 0.555798 0.691226 0.237735 0.037 Uiso 1 1 calc R . . . .
C19 C 0.51031(16) 0.8241(3) 0.1271(2) 0.0348(6) Uani 1 1 d . . . . .
H19 H 0.552571 0.818068 0.088419 0.042 Uiso 1 1 calc R . . . .
C18 C 0.44502(17) 0.9088(3) 0.0945(2) 0.0350(6) Uani 1 1 d . . . . .
H18 H 0.443226 0.958973 0.033614 0.042 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
Cu1 Cl2 2.2622(6) . ?
Cu1 Cl1 2.2567(6) . ?
Cu1 S1 2.7991(6) . ?
Cu1 N1 2.0166(19) . ?
Cu1 N2 2.0345(18) . ?
S1 C9 1.841(2) . ?
S1 C8 1.819(2) . ?
N1 C1 1.340(3) . ?
N1 C5 1.346(3) . ?
N2 H2 0.9800 . ?
N2 C6 1.475(3) . ?
N2 C7 1.482(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(3) . ?
C10 C15 1.390(3) . ?
C10 C11 1.391(3) . ?
C10 C9 1.525(3) . ?
C5 C6 1.506(3) . ?
C5 C4 1.392(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.514(3) . ?
C16 C17 1.389(4) . ?
C16 C9 1.517(3) . ?
C16 C21 1.396(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C9 H9 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.395(4) . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.375(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.389(4) . ?
C18 H18 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
Cl2 Cu1 S1 101.90(2) . . ?
Cl1 Cu1 Cl2 94.35(2) . . ?
Cl1 Cu1 S1 99.64(2) . . ?
N1 Cu1 Cl2 164.83(6) . . ?
N1 Cu1 Cl1 95.02(6) . . ?
N1 Cu1 S1 88.24(5) . . ?
N1 Cu1 N2 82.18(8) . . ?
N2 Cu1 Cl2 87.62(6) . . ?
N2 Cu1 Cl1 175.25(5) . . ?
N2 Cu1 S1 84.15(5) . . ?
C9 S1 Cu1 97.18(8) . . ?
C8 S1 Cu1 86.26(8) . . ?
C8 S1 C9 101.76(11) . . ?
C1 N1 Cu1 126.04(15) . . ?
C1 N1 C5 118.92(19) . . ?
C5 N1 Cu1 115.02(15) . . ?
Cu1 N2 H2 106.5 . . ?
C6 N2 Cu1 110.52(14) . . ?
C6 N2 H2 106.5 . . ?
C6 N2 C7 113.46(18) . . ?
C7 N2 Cu1 112.91(13) . . ?
C7 N2 H2 106.5 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(2) . . ?
C2 C1 H1 118.8 . . ?
C15 C10 C11 119.0(2) . . ?
C15 C10 C9 122.2(2) . . ?
C11 C10 C9 118.7(2) . . ?
N1 C5 C6 116.1(2) . . ?
N1 C5 C4 121.6(2) . . ?
C4 C5 C6 122.3(2) . . ?
N2 C6 C5 110.91(18) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.88(19) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C17 C16 C9 117.2(2) . . ?
C17 C16 C21 118.8(2) . . ?
C21 C16 C9 123.9(2) . . ?
C10 C15 H15 119.7 . . ?
C10 C15 C14 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C1 C2 H2A 120.7 . . ?
C1 C2 C3 118.6(2) . . ?
C3 C2 H2A 120.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
S1 C9 H9 107.1 . . ?
C10 C9 S1 107.41(15) . . ?
C10 C9 H9 107.1 . . ?
C16 C9 S1 113.48(16) . . ?
C16 C9 C10 114.34(18) . . ?
C16 C9 H9 107.1 . . ?
S1 C8 H8A 108.6 . . ?
S1 C8 H8B 108.6 . . ?
C7 C8 S1 114.72(16) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.1 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?

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
Cu1 S1 C9 C10 99.86(14) . . . . ?
Cu1 S1 C9 C16 -132.75(16) . . . . ?
Cu1 S1 C8 C7 36.69(17) . . . . ?
Cu1 N1 C1 C2 -178.18(17) . . . . ?
Cu1 N1 C5 C6 -3.0(2) . . . . ?
Cu1 N1 C5 C4 178.54(17) . . . . ?
Cu1 N2 C6 C5 -24.9(2) . . . . ?
Cu1 N2 C7 C8 52.6(2) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
N1 C5 C6 N2 18.7(3) . . . . ?
N1 C5 C4 C3 -0.2(4) . . . . ?
N2 C7 C8 S1 -65.0(2) . . . . ?
C1 N1 C5 C6 178.85(19) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C10 C15 C14 C13 0.4(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C5 N1 C1 C2 -0.2(3) . . . . ?
C6 N2 C7 C8 -74.1(2) . . . . ?
C6 C5 C4 C3 -178.6(2) . . . . ?
C7 N2 C6 C5 103.1(2) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C16 C21 C20 C19 0.2(4) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C15 C10 C9 S1 67.8(2) . . . . ?
C15 C10 C9 C16 -59.1(3) . . . . ?
C15 C14 C13 C12 0.2(4) . . . . ?
C11 C10 C15 C14 -1.0(3) . . . . ?
C11 C10 C9 S1 -112.5(2) . . . . ?
C11 C10 C9 C16 120.6(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C17 C16 C9 S1 134.0(2) . . . . ?
C17 C16 C9 C10 -102.3(3) . . . . ?
C17 C16 C21 C20 1.5(4) . . . . ?
C14 C13 C12 C11 -0.2(4) . . . . ?
C9 S1 C8 C7 -59.88(19) . . . . ?
C9 C10 C15 C14 178.7(2) . . . . ?
C9 C10 C11 C12 -178.7(2) . . . . ?
C9 C16 C17 C18 179.3(2) . . . . ?
C9 C16 C21 C20 179.9(2) . . . . ?
C8 S1 C9 C10 -172.48(15) . . . . ?
C8 S1 C9 C16 -45.10(19) . . . . ?
C4 C5 C6 N2 -162.8(2) . . . . ?
C21 C16 C17 C18 -2.2(4) . . . . ?
C21 C16 C9 S1 -44.5(3) . . . . ?
C21 C16 C9 C10 79.2(3) . . . . ?
C21 C20 C19 C18 -1.2(4) . . . . ?
C20 C19 C18 C17 0.5(4) . . . . ?

_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 2.642
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# 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_nj-57
_database_code_depnum_ccdc_archive 'CCDC 2088327'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Cl2 Cu N2 S'
_chemical_formula_sum            'C21 H20 Cl2 Cu N2 S'
_chemical_formula_weight         466.89
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   8.7543(2)
_cell_length_b                   8.91433(17)
_cell_length_c                   14.2328(6)
_cell_angle_alpha                92.973(3)
_cell_angle_beta                 97.234(3)
_cell_angle_gamma                113.730(2)
_cell_volume                     1002.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0270
_cell_measurement_theta_min      5.4410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         5.456
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  15.00   0.50    0.60    --  -38.50 100.00 101.00  180
  2  ω     32.00 107.00   0.50    3.00    --  101.38-100.00  -3.00  150
  3  ω    104.00 171.00   0.50    3.00    --  101.38 100.00 101.00  134
  4  ω   -101.00 -27.00   0.50    0.60    --  -38.50 -57.00 120.00  148
  5  ω    -42.00  28.00   0.50    0.60    --  -38.50  37.00  90.00  140
  6  ω     37.00 112.00   0.50    0.60    --   48.56  57.00-120.00  150
  7  ω    -14.00  60.00   0.50    0.60    --   48.56 -57.00-120.00  148
  8  ω    -14.00  60.00   0.50    0.60    --   48.56 -57.00 120.00  148
  9  ω    -21.00  54.00   0.50    0.60    --   48.56 -19.00 -90.00  150
 10  ω      7.00  85.00   0.50    0.60    --   48.56-100.00  -3.00  156
 11  ω     45.00 115.00   0.50    0.60    --   48.56  37.00-180.00  140
 12  ω    103.00 166.00   0.50    3.00    --  101.38  77.00 150.00  126
 13  ω     32.00 109.00   0.50    3.00    --  101.38-111.00 -90.00  154
 14  ω     98.00 170.00   0.50    3.00    --  101.38  30.00 -90.00  144
 15  ω     33.00 105.00   0.50    3.00    --  101.38 -30.00  60.00  144
 16  ω     37.00 106.00   0.50    3.00    --  101.38 -45.00-150.00  138
 17  ω     33.00 105.00   0.50    3.00    --  101.38 -30.00 120.00  144
 18  ω     33.00 107.00   0.50    3.00    --  101.38 -94.00  60.00  148
 19  ω     37.00 106.00   0.50    3.00    --  101.38 -45.00  60.00  138
 20  ω     33.00 105.00   0.50    3.00    --  101.38 -30.00-120.00  144
 21  ω     93.00 170.00   0.50    3.00    --  101.38  15.00-120.00  154
 22  ω     32.00 109.00   0.50    3.00    --  101.38-111.00 150.00  154
 23  ω     37.00 106.00   0.50    3.00    --  101.38 -45.00 -60.00  138
 24  ω     32.00 109.00   0.50    3.00    --  101.38-111.00 -30.00  154
 25  ω     33.00 107.00   0.50    3.00    --  101.38 -94.00-150.00  148
 26  ω     97.00 166.00   0.50    3.00    --  101.38  45.00 150.00  138
 27  ω    104.00 171.00   0.50    3.00    --  101.38 111.00-180.00  134
 28  ω     32.00 109.00   0.50    3.00    --  101.38-111.00-150.00  154
 29  ω    104.00 171.00   0.50    3.00    --  101.38 111.00  90.00  134
 30  ω     33.00 110.00   0.50    3.00    --  101.38 -15.00 -30.00  154
 31  ω     37.00  93.00   0.50    0.60    --   48.56  57.00  90.00  112
 32  ω     37.00 112.00   0.50    0.60    --   48.56  57.00   0.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             3667
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         2.454
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.194
_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)+32.5080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C2(H2), C1(H1), C15(H15), C3(H3), C18(H18), C21(H21),
 C20(H20), C11(H11), C12(H12), C14(H14), C17(H17), C19(H19), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48678(17) 0.18177(17) 0.48608(10) 0.0152(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7610(3) 0.3525(3) 0.53182(18) 0.0221(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5541(3) 0.0188(3) 0.38450(16) 0.0174(5) Uani 1 1 d . . . . .
S1 S 0.6448(3) 0.5680(3) 0.82023(18) 0.0228(6) Uani 1 1 d . . . . .
N1 N 0.2441(10) 0.0907(10) 0.4170(6) 0.0174(17) Uani 1 1 d . . . . .
N2 N 0.3997(11) 0.3269(10) 0.5561(6) 0.0200(18) Uani 1 1 d . . . . .
C5 C 0.1549(12) 0.1715(12) 0.4478(7) 0.0169(19) Uani 1 1 d . . . . .
C6 C 0.2473(12) 0.2988(11) 0.5273(7) 0.0165(19) Uani 1 1 d . . . . .
H6 H 0.194344 0.358998 0.556638 0.020 Uiso 1 1 calc R . . . .
C16 C 0.3457(13) 0.6089(12) 0.8232(7) 0.018(2) Uani 1 1 d . . . . .
C4 C -0.0077(13) 0.1401(13) 0.4060(8) 0.022(2) Uani 1 1 d . . . . .
H4 H -0.065699 0.200601 0.429305 0.026 Uiso 1 1 calc R . . . .
C2 C 0.0045(14) -0.0699(13) 0.2990(7) 0.024(2) Uani 1 1 d . . . . .
H2 H -0.045308 -0.157133 0.248447 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4972(14) 0.4615(12) 0.6328(7) 0.022(2) Uani 1 1 d . . . . .
H7A H 0.444204 0.540760 0.634346 0.026 Uiso 1 1 calc R . . . .
H7B H 0.613246 0.520742 0.618889 0.026 Uiso 1 1 calc R . . . .
C1 C 0.1686(13) -0.0276(12) 0.3445(7) 0.020(2) Uani 1 1 d . . . . .
H1 H 0.229769 -0.085907 0.322736 0.024 Uiso 1 1 calc R . . . .
C15 C 0.6016(14) 0.9942(13) 0.8791(7) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.532768 0.998492 0.823038 0.030 Uiso 1 1 calc R . . . .
C3 C -0.0861(13) 0.0161(13) 0.3279(7) 0.023(2) Uani 1 1 d . . . . .
H3 H -0.196806 -0.007534 0.296306 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6254(13) 0.8502(13) 0.8921(7) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.5308(12) 0.7029(12) 0.8163(7) 0.019(2) Uani 1 1 d . . . . .
H9 H 0.536284 0.746378 0.752831 0.022 Uiso 1 1 calc R . . . .
C18 C 0.0519(14) 0.5232(14) 0.7555(8) 0.026(2) Uani 1 1 d . . . . .
H18 H -0.030679 0.522531 0.705121 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2946(13) 0.5267(13) 0.9020(7) 0.022(2) Uani 1 1 d . . . . .
H21 H 0.376655 0.527031 0.952592 0.026 Uiso 1 1 calc R . . . .
C20 C 0.1235(14) 0.4442(13) 0.9065(7) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.090041 0.388835 0.960571 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5067(14) 0.3998(12) 0.7303(7) 0.023(2) Uani 1 1 d . . . . .
H8A H 0.550139 0.313100 0.727669 0.027 Uiso 1 1 calc R . . . .
H8B H 0.392042 0.350577 0.747607 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7251(15) 0.8467(14) 0.9736(8) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.739697 0.748744 0.984508 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8050(15) 0.9851(15) 1.0405(9) 0.034(3) Uani 1 1 d . . . . .
H12 H 0.877424 0.982001 1.095351 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6768(14) 1.1299(13) 0.9466(8) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.657741 1.226149 0.937284 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2208(14) 0.6055(13) 0.7502(7) 0.024(2) Uani 1 1 d . . . . .
H17 H 0.253308 0.661214 0.696084 0.028 Uiso 1 1 calc R . . . .
C19 C 0.0009(14) 0.4409(13) 0.8339(8) 0.027(2) Uani 1 1 d . . . . .
H19 H -0.115709 0.383524 0.837632 0.033 Uiso 1 1 calc R . . . .
C13 C 0.7805(14) 1.1267(13) 1.0283(8) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.833394 1.220292 1.074805 0.033 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
Cu1 Cl2 2.251(3) . ?
Cu1 Cl1 2.590(3) 2_656 ?
Cu1 Cl1 2.288(3) . ?
Cu1 N1 2.035(8) . ?
Cu1 N2 2.025(8) . ?
S1 C9 1.844(10) . ?
S1 C8 1.817(10) . ?
N1 C5 1.352(12) . ?
N1 C1 1.330(13) . ?
N2 C6 1.263(13) . ?
N2 C7 1.471(13) . ?
C5 C6 1.456(14) . ?
C5 C4 1.381(14) . ?
C6 H6 0.9500 . ?
C16 C9 1.515(14) . ?
C16 C21 1.393(14) . ?
C16 C17 1.400(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.414(15) . ?
C2 H2 0.9500 . ?
C2 C1 1.389(14) . ?
C2 C3 1.387(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(14) . ?
C1 H1 0.9500 . ?
C15 H15 0.9500 . ?
C15 C10 1.398(14) . ?
C15 C14 1.378(15) . ?
C3 H3 0.9500 . ?
C10 C9 1.526(14) . ?
C10 C11 1.371(15) . ?
C9 H9 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.375(15) . ?
C18 C19 1.389(16) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.391(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(16) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(16) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?

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
Cl2 Cu1 Cl1 91.58(10) . . ?
Cl2 Cu1 Cl1 100.35(9) . 2_656 ?
Cl1 Cu1 Cl1 92.51(9) . 2_656 ?
N1 Cu1 Cl2 160.4(2) . . ?
N1 Cu1 Cl1 91.8(2) . . ?
N1 Cu1 Cl1 98.8(2) . 2_656 ?
N2 Cu1 Cl2 94.5(3) . . ?
N2 Cu1 Cl1 170.1(3) . . ?
N2 Cu1 Cl1 94.1(2) . 2_656 ?
N2 Cu1 N1 79.9(3) . . ?
Cu1 Cl1 Cu1 87.49(9) . 2_656 ?
C8 S1 C9 100.9(5) . . ?
C5 N1 Cu1 113.1(6) . . ?
C1 N1 Cu1 129.0(7) . . ?
C1 N1 C5 117.8(8) . . ?
C6 N2 Cu1 114.7(7) . . ?
C6 N2 C7 118.6(8) . . ?
C7 N2 Cu1 126.6(7) . . ?
N1 C5 C6 114.1(9) . . ?
N1 C5 C4 123.2(9) . . ?
C4 C5 C6 122.7(9) . . ?
N2 C6 C5 118.1(9) . . ?
N2 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C21 C16 C9 121.7(9) . . ?
C21 C16 C17 118.3(10) . . ?
C17 C16 C9 120.1(9) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(9) . . ?
C3 C4 H4 120.7 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.5(9) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.5(8) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N1 C1 C2 123.2(9) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C10 120.9(10) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 C4 117.6(9) . . ?
C2 C3 H3 121.2 . . ?
C15 C10 C9 117.5(9) . . ?
C11 C10 C15 118.5(10) . . ?
C11 C10 C9 123.9(9) . . ?
S1 C9 H9 107.2 . . ?
C16 C9 S1 111.9(7) . . ?
C16 C9 C10 114.3(8) . . ?
C16 C9 H9 107.2 . . ?
C10 C9 S1 108.6(7) . . ?
C10 C9 H9 107.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(10) . . ?
C19 C18 H18 119.7 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.9(9) . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.5(10) . . ?
C19 C20 H20 119.3 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
C7 C8 S1 110.6(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(10) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(10) . . ?
C13 C12 H12 119.6 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(10) . . ?
C13 C14 H14 119.8 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(10) . . ?
C18 C17 H17 119.4 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(10) . . ?
C20 C19 H19 120.7 . . ?
C12 C13 C14 118.7(10) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?

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
Cu1 N1 C5 C6 -3.6(10) . . . . ?
Cu1 N1 C5 C4 174.5(8) . . . . ?
Cu1 N1 C1 C2 -175.0(8) . . . . ?
Cu1 N2 C6 C5 -1.4(11) . . . . ?
Cu1 N2 C7 C8 -83.7(10) . . . . ?
N1 C5 C6 N2 3.4(13) . . . . ?
N1 C5 C4 C3 0.8(15) . . . . ?
N2 C7 C8 S1 174.6(7) . . . . ?
C5 N1 C1 C2 0.7(15) . . . . ?
C5 C4 C3 C2 1.4(15) . . . . ?
C6 N2 C7 C8 98.6(11) . . . . ?
C6 C5 C4 C3 178.8(9) . . . . ?
C16 C21 C20 C19 0.2(16) . . . . ?
C4 C5 C6 N2 -174.7(9) . . . . ?
C7 N2 C6 C5 176.6(8) . . . . ?
C1 N1 C5 C6 -180.0(9) . . . . ?
C1 N1 C5 C4 -1.8(14) . . . . ?
C1 C2 C3 C4 -2.5(16) . . . . ?
C15 C10 C9 S1 156.5(8) . . . . ?
C15 C10 C9 C16 -77.8(12) . . . . ?
C15 C10 C11 C12 -2.0(18) . . . . ?
C15 C14 C13 C12 -0.5(17) . . . . ?
C3 C2 C1 N1 1.6(17) . . . . ?
C10 C15 C14 C13 1.2(17) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C9 S1 C8 C7 62.7(8) . . . . ?
C9 C16 C21 C20 178.9(9) . . . . ?
C9 C16 C17 C18 -179.0(9) . . . . ?
C9 C10 C11 C12 -178.7(11) . . . . ?
C21 C16 C9 S1 60.0(11) . . . . ?
C21 C16 C9 C10 -63.9(12) . . . . ?
C21 C16 C17 C18 -0.2(15) . . . . ?
C21 C20 C19 C18 -0.4(16) . . . . ?
C8 S1 C9 C16 50.2(8) . . . . ?
C8 S1 C9 C10 177.3(7) . . . . ?
C11 C10 C9 S1 -26.7(13) . . . . ?
C11 C10 C9 C16 99.0(12) . . . . ?
C11 C12 C13 C14 -1.3(19) . . . . ?
C14 C15 C10 C9 177.1(10) . . . . ?
C14 C15 C10 C11 0.1(17) . . . . ?
C17 C16 C9 S1 -121.2(9) . . . . ?
C17 C16 C9 C10 114.8(10) . . . . ?
C17 C16 C21 C20 0.1(15) . . . . ?
C17 C18 C19 C20 0.2(16) . . . . ?
C19 C18 C17 C16 0.0(16) . . . . ?

_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
;
####################################################################### 
# 
# 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_njcr
_database_code_depnum_ccdc_archive 'CCDC 2088330'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Cl2 Cu N2 S, C H Cl3'
_chemical_formula_sum            'C22 H23 Cl5 Cu N2 S'
_chemical_formula_weight         588.27
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.10688(11)
_cell_length_b                   9.75754(6)
_cell_length_c                   26.37158(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4916.61(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    50832
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9430
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            83189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4226
_reflns_number_total             4495
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         1.054
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.098
_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)+(0.0309P)²+16.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C9(H9), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C1(H1), C15(H15), C4(H4), C13(H13), C17(H17), C12(H12),
 C3(H3), C2(H2A), C21(H21), C18(H18), C19(H19), C20(H20)
;
_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
Cu1 Cu 0.54987(2) 0.43242(4) 0.55210(2) 0.01288(13) Uani 1 1 d . . . . .
Cl1 Cl 0.49794(4) 0.64266(7) 0.55653(3) 0.01616(16) Uani 1 1 d . . . . .
Cl2 Cl 0.64928(4) 0.51719(8) 0.51752(3) 0.01778(17) Uani 1 1 d . . . . .
S1 S 0.57901(4) 0.40967(8) 0.65693(3) 0.01454(17) Uani 1 1 d . . . . .
Cl4 Cl 0.78778(5) 0.89939(11) 0.36155(4) 0.0369(2) Uani 1 1 d . . . . .
Cl3 Cl 0.73918(5) 0.72991(12) 0.44410(3) 0.0406(3) Uani 1 1 d . . . . .
Cl5 Cl 0.85782(5) 0.64635(11) 0.38345(5) 0.0460(3) Uani 1 1 d . . . . .
N1 N 0.58042(13) 0.2340(3) 0.55087(9) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.45654(13) 0.3466(3) 0.57210(9) 0.0124(5) Uani 1 1 d . . . . .
H2 H 0.420170 0.393073 0.552336 0.015 Uiso 1 1 calc R . . . .
C5 C 0.52810(16) 0.1426(3) 0.55564(10) 0.0137(6) Uani 1 1 d . . . . .
C7 C 0.43976(15) 0.3688(3) 0.62633(11) 0.0141(6) Uani 1 1 d . . . . .
H7A H 0.396332 0.322092 0.634384 0.017 Uiso 1 1 calc R . . . .
H7B H 0.432805 0.465939 0.632248 0.017 Uiso 1 1 calc R . . . .
C11 C 0.44214(16) 0.6103(3) 0.73073(11) 0.0160(6) Uani 1 1 d . . . . .
H11 H 0.428466 0.664512 0.703468 0.019 Uiso 1 1 calc R . . . .
C10 C 0.50891(16) 0.5555(3) 0.73161(11) 0.0144(6) Uani 1 1 d . . . . .
C6 C 0.45549(16) 0.2011(3) 0.55699(11) 0.0152(6) Uani 1 1 d . . . . .
H6A H 0.434271 0.192591 0.523717 0.018 Uiso 1 1 calc R . . . .
H6B H 0.427234 0.149440 0.580833 0.018 Uiso 1 1 calc R . . . .
C9 C 0.55605(16) 0.5767(3) 0.68618(11) 0.0150(6) Uani 1 1 d . . . . .
H9 H 0.529362 0.628933 0.661002 0.018 Uiso 1 1 calc R . . . .
C14 C 0.48221(18) 0.4488(3) 0.81193(11) 0.0189(7) Uani 1 1 d . . . . .
H14 H 0.495739 0.394445 0.839198 0.023 Uiso 1 1 calc R . . . .
C1 C 0.64660(16) 0.1885(3) 0.54813(11) 0.0166(6) Uani 1 1 d . . . . .
H1 H 0.682612 0.252066 0.545050 0.020 Uiso 1 1 calc R . . . .
C15 C 0.52863(17) 0.4736(3) 0.77285(11) 0.0170(6) Uani 1 1 d . . . . .
H15 H 0.573268 0.435732 0.773914 0.020 Uiso 1 1 calc R . . . .
C4 C 0.54118(17) 0.0026(3) 0.55745(11) 0.0162(6) Uani 1 1 d . . . . .
H4 H 0.504367 -0.059196 0.560611 0.019 Uiso 1 1 calc R . . . .
C16 C 0.62412(16) 0.6531(3) 0.69532(12) 0.0162(6) Uani 1 1 d . . . . .
C13 C 0.41522(18) 0.5048(3) 0.81062(12) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.384082 0.487981 0.836998 0.025 Uiso 1 1 calc R . . . .
C17 C 0.64456(16) 0.6987(3) 0.74306(12) 0.0186(7) Uani 1 1 d . . . . .
H17 H 0.617990 0.675400 0.771327 0.022 Uiso 1 1 calc R . . . .
C8 C 0.49706(16) 0.3168(3) 0.66123(11) 0.0152(6) Uani 1 1 d . . . . .
H8A H 0.505829 0.221174 0.653502 0.018 Uiso 1 1 calc R . . . .
H8B H 0.480380 0.321670 0.695920 0.018 Uiso 1 1 calc R . . . .
C12 C 0.39501(17) 0.5855(3) 0.77008(12) 0.0196(7) Uani 1 1 d . . . . .
H12 H 0.350294 0.623080 0.769053 0.023 Uiso 1 1 calc R . . . .
C3 C 0.60943(18) -0.0442(3) 0.55452(11) 0.0192(7) Uani 1 1 d . . . . .
H3 H 0.619111 -0.137568 0.555754 0.023 Uiso 1 1 calc R . . . .
C2 C 0.66326(17) 0.0507(4) 0.54969(12) 0.0210(7) Uani 1 1 d . . . . .
H2A H 0.709592 0.022081 0.547561 0.025 Uiso 1 1 calc R . . . .
C21 C 0.66628(17) 0.6856(3) 0.65369(12) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.654251 0.653719 0.621614 0.025 Uiso 1 1 calc R . . . .
C18 C 0.70423(17) 0.7786(4) 0.74903(13) 0.0231(7) Uani 1 1 d . . . . .
H18 H 0.716982 0.809146 0.781134 0.028 Uiso 1 1 calc R . . . .
C19 C 0.74465(18) 0.8129(4) 0.70754(14) 0.0258(7) Uani 1 1 d . . . . .
H19 H 0.784103 0.867732 0.711487 0.031 Uiso 1 1 calc R . . . .
C20 C 0.72590(17) 0.7649(4) 0.65985(13) 0.0249(7) Uani 1 1 d . . . . .
H20 H 0.753501 0.786134 0.631882 0.030 Uiso 1 1 calc R . . . .
C22 C 0.81283(18) 0.7873(4) 0.41029(13) 0.0259(8) Uani 1 1 d . . . . .
H22 H 0.844294 0.835554 0.433575 0.031 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
Cu1 Cl1 2.2818(8) . ?
Cu1 Cl2 2.2637(8) . ?
Cu1 N1 2.023(3) . ?
Cu1 N2 2.040(2) . ?
S1 C9 1.856(3) . ?
S1 C8 1.812(3) . ?
Cl4 C22 1.755(4) . ?
Cl3 C22 1.757(3) . ?
Cl5 C22 1.769(4) . ?
N1 C5 1.345(4) . ?
N1 C1 1.342(4) . ?
N2 H2 0.9800 . ?
N2 C7 1.482(4) . ?
N2 C6 1.475(4) . ?
C5 C6 1.500(4) . ?
C5 C4 1.390(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.517(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(4) . ?
C11 C12 1.395(4) . ?
C10 C9 1.513(4) . ?
C10 C15 1.401(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C16 1.518(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C14 C13 1.392(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.384(5) . ?
C16 C17 1.391(4) . ?
C16 C21 1.398(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.390(5) . ?
C2 H2A 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9300 . ?
C22 H22 0.9800 . ?

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
Cl2 Cu1 Cl1 93.26(3) . . ?
N1 Cu1 Cl1 170.75(8) . . ?
N1 Cu1 Cl2 95.81(8) . . ?
N1 Cu1 N2 82.15(10) . . ?
N2 Cu1 Cl1 88.62(7) . . ?
N2 Cu1 Cl2 171.09(7) . . ?
C8 S1 C9 102.05(14) . . ?
C5 N1 Cu1 114.7(2) . . ?
C1 N1 Cu1 126.1(2) . . ?
C1 N1 C5 119.1(3) . . ?
Cu1 N2 H2 107.0 . . ?
C7 N2 Cu1 112.26(18) . . ?
C7 N2 H2 107.0 . . ?
C6 N2 Cu1 109.72(18) . . ?
C6 N2 H2 107.0 . . ?
C6 N2 C7 113.5(2) . . ?
N1 C5 C6 115.9(3) . . ?
N1 C5 C4 121.4(3) . . ?
C4 C5 C6 122.6(3) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.4(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 C15 118.8(3) . . ?
C15 C10 C9 122.2(3) . . ?
N2 C6 C5 111.1(2) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
S1 C9 H9 107.3 . . ?
C10 C9 S1 110.5(2) . . ?
C10 C9 H9 107.3 . . ?
C10 C9 C16 116.8(2) . . ?
C16 C9 S1 107.1(2) . . ?
C16 C9 H9 107.3 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C17 C16 C9 122.8(3) . . ?
C17 C16 C21 118.5(3) . . ?
C21 C16 C9 118.7(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
S1 C8 H8A 108.6 . . ?
S1 C8 H8B 108.6 . . ?
C7 C8 S1 114.7(2) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
Cl4 C22 Cl3 110.6(2) . . ?
Cl4 C22 Cl5 108.90(19) . . ?
Cl4 C22 H22 109.1 . . ?
Cl3 C22 Cl5 110.2(2) . . ?
Cl3 C22 H22 109.1 . . ?
Cl5 C22 H22 109.1 . . ?

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
Cu1 N1 C5 C6 4.6(3) . . . . ?
Cu1 N1 C5 C4 -177.5(2) . . . . ?
Cu1 N1 C1 C2 177.1(2) . . . . ?
Cu1 N2 C7 C8 -55.8(3) . . . . ?
Cu1 N2 C6 C5 27.4(3) . . . . ?
S1 C9 C16 C17 -122.4(3) . . . . ?
S1 C9 C16 C21 61.1(3) . . . . ?
N1 C5 C6 N2 -21.6(3) . . . . ?
N1 C5 C4 C3 0.3(4) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
N2 C7 C8 S1 66.6(3) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C7 N2 C6 C5 -99.1(3) . . . . ?
C11 C10 C9 S1 -117.7(3) . . . . ?
C11 C10 C9 C16 119.5(3) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C9 C16 C17 2.0(5) . . . . ?
C10 C9 C16 C21 -174.4(3) . . . . ?
C6 N2 C7 C8 69.3(3) . . . . ?
C6 C5 C4 C3 178.1(3) . . . . ?
C9 S1 C8 C7 70.3(2) . . . . ?
C9 C10 C15 C14 -175.3(3) . . . . ?
C9 C16 C17 C18 -174.3(3) . . . . ?
C9 C16 C21 C20 174.7(3) . . . . ?
C14 C13 C12 C11 -0.1(5) . . . . ?
C1 N1 C5 C6 -178.3(2) . . . . ?
C1 N1 C5 C4 -0.4(4) . . . . ?
C15 C10 C9 S1 57.3(3) . . . . ?
C15 C10 C9 C16 -65.4(4) . . . . ?
C15 C14 C13 C12 0.0(5) . . . . ?
C4 C5 C6 N2 160.5(3) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C16 C21 C20 C19 0.2(5) . . . . ?
C13 C14 C15 C10 0.1(5) . . . . ?
C17 C16 C21 C20 -1.9(5) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C8 S1 C9 C10 39.7(2) . . . . ?
C8 S1 C9 C16 167.9(2) . . . . ?
C12 C11 C10 C9 175.5(3) . . . . ?
C12 C11 C10 C15 0.2(4) . . . . ?
C21 C16 C17 C18 2.2(5) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nj-88_new
_database_code_depnum_ccdc_archive 'CCDC 2088326'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H22 Cu0.5 N2 S), 2(Cl O4), C H4 O'
_chemical_formula_sum            'C43 H48 Cl2 Cu N4 O9 S2'
_chemical_formula_weight         963.41
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.46340(10)
_cell_length_b                   16.54960(10)
_cell_length_c                   18.85840(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.1950(10)
_cell_angle_gamma                90
_cell_volume                     4499.65(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2660
_cell_measurement_theta_min      3.6520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66480
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.668
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7508
_reflns_number_total             8238
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.084
_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)+(0.1207P)²+5.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2138
_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, All O(H) groups
2. Restrained distances
 N2'-H2'
 0.98 with sigma of 0.02
 N2-H2
 0.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C7)
4. Others
 Fixed U11: C7(0.069601) C22(0.069601)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C9'(H9')
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C7(H7A,H7B), C8'(H8'A,H8'B), C7'(H7'A,H7'B),
 C6'(H6'A,H6'B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C11(H11), C15(H15), C15'(H15'), C11'(H11'), C21'(H21'),
 C1'(H1'), C2(H2A), C17'(H17'), C12(H12), C21(H21), C13(H13), C14'(H14'),
 C17(H17), C3(H3), C14(H14), C4'(H4'), C20(H20), C13'(H13'), C2'(H2'A),
 C19'(H19'), C12'(H12'), C18'(H18'), C20'(H20'), C19(H19), C18(H18), C3'(H3')
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
5.e Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 1.000000 0.500000 1.000000 0.0398(2) Uani 1 2 d S T P . .
Cu1' Cu 0.500000 0.500000 0.500000 0.0505(2) Uani 1 2 d S T P . .
S1 S 0.96584(6) 0.33301(5) 0.99650(5) 0.0484(2) Uani 1 1 d . . . . .
S1' S 0.37721(7) 0.38025(6) 0.40992(5) 0.0542(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54604(8) 0.35149(9) 0.18259(8) 0.0803(4) Uani 1 1 d . . . . .
Cl1 Cl 0.85467(10) 0.40952(8) 0.66759(7) 0.0876(4) Uani 1 1 d . . . . .
N1 N 1.12495(19) 0.46852(18) 1.07631(16) 0.0451(6) Uani 1 1 d . . . . .
N2 N 1.06143(19) 0.46848(17) 0.92358(16) 0.0421(6) Uani 1 1 d D . . . .
N1' N 0.4970(2) 0.5462(2) 0.40043(18) 0.0591(8) Uani 1 1 d . . . . .
N2' N 0.5983(2) 0.4266(2) 0.4855(2) 0.0569(8) Uani 1 1 d D . . . .
C5 C 1.1898(2) 0.4525(2) 1.0462(2) 0.0462(7) Uani 1 1 d . . . . .
C16 C 0.8533(2) 0.2142(2) 0.9049(2) 0.0518(8) Uani 1 1 d . . . . .
C9 C 0.8528(2) 0.3022(2) 0.9271(2) 0.0481(8) Uani 1 1 d . . . . .
H9 H 0.840830 0.334888 0.881134 0.058 Uiso 1 1 calc R . . . .
C10' C 0.2770(3) 0.3182(2) 0.4910(2) 0.0550(9) Uani 1 1 d . . . . .
C6 C 1.1631(2) 0.4707(2) 0.9635(2) 0.0507(8) Uani 1 1 d . . . . .
H6A H 1.186078 0.523873 0.957538 0.061 Uiso 1 1 calc R . . . .
H6B H 1.191833 0.431599 0.940657 0.061 Uiso 1 1 calc R . . . .
C9' C 0.3513(3) 0.2944(2) 0.4613(2) 0.0507(8) Uani 1 1 d . . . . .
H9' H 0.407568 0.282796 0.505359 0.061 Uiso 1 1 calc R . . . .
C10 C 0.7801(3) 0.3235(2) 0.9599(2) 0.0533(8) Uani 1 1 d . . . . .
C16' C 0.3278(3) 0.2191(2) 0.4122(2) 0.0549(9) Uani 1 1 d . . . . .
C8 C 1.0379(3) 0.3213(2) 0.9401(2) 0.0532(9) Uani 1 1 d . . . . .
H8A H 1.102148 0.317122 0.973903 0.064 Uiso 1 1 calc R . . . .
H8B H 1.021425 0.271275 0.911577 0.064 Uiso 1 1 calc R . . . .
C7 C 1.0288(4) 0.3904(4) 0.8850(3) 0.0849(10) Uani 1 1 d . . . . .
H7A H 1.064278 0.377626 0.853298 0.102 Uiso 1 1 calc R . . . .
H7B H 0.964269 0.395666 0.852109 0.102 Uiso 1 1 calc R . . . .
C1 C 1.1470(3) 0.4577(3) 1.1512(2) 0.0590(9) Uani 1 1 d . . . . .
H1 H 1.102683 0.468980 1.172481 0.071 Uiso 1 1 calc R . . . .
C4 C 1.2768(3) 0.4239(3) 1.0894(3) 0.0663(11) Uani 1 1 d . . . . .
H4 H 1.319888 0.412198 1.067025 0.080 Uiso 1 1 calc R . . . .
C11 C 0.7879(3) 0.3002(3) 1.0328(3) 0.0663(11) Uani 1 1 d . . . . .
H11 H 0.837923 0.268875 1.062081 0.080 Uiso 1 1 calc R . . . .
C15 C 0.7037(3) 0.3686(3) 0.9173(3) 0.0661(11) Uani 1 1 d . . . . .
H15 H 0.696721 0.383945 0.868094 0.079 Uiso 1 1 calc R . . . .
C15' C 0.1984(3) 0.3619(3) 0.4486(3) 0.0678(11) Uani 1 1 d . . . . .
H15' H 0.192607 0.380873 0.400652 0.081 Uiso 1 1 calc R . . . .
C8' C 0.4770(3) 0.3414(3) 0.3919(3) 0.0649(11) Uani 1 1 d . . . . .
H8'A H 0.464439 0.286135 0.374038 0.078 Uiso 1 1 calc R . . . .
H8'B H 0.485437 0.372979 0.351483 0.078 Uiso 1 1 calc R . . . .
C11' C 0.2848(4) 0.2928(3) 0.5632(3) 0.0699(11) Uani 1 1 d . . . . .
H11' H 0.337021 0.264363 0.593406 0.084 Uiso 1 1 calc R . . . .
C21' C 0.3834(4) 0.1512(3) 0.4359(3) 0.0742(13) Uani 1 1 d . . . . .
H21' H 0.434226 0.152249 0.481335 0.089 Uiso 1 1 calc R . . . .
C5' C 0.5676(3) 0.5223(3) 0.3800(3) 0.0652(11) Uani 1 1 d . . . . .
C1' C 0.4327(4) 0.5971(3) 0.3540(3) 0.0780(13) Uani 1 1 d . . . . .
H1' H 0.382007 0.612521 0.366269 0.094 Uiso 1 1 calc R . . . .
C2 C 1.2324(3) 0.4306(4) 1.1975(3) 0.0793(14) Uani 1 1 d . . . . .
H2A H 1.245798 0.424125 1.249411 0.095 Uiso 1 1 calc R . . . .
C7' C 0.5665(3) 0.3432(3) 0.4605(3) 0.0667(11) Uani 1 1 d . . . . .
H7'A H 0.557284 0.314541 0.502138 0.080 Uiso 1 1 calc R . . . .
H7'B H 0.614342 0.315062 0.448284 0.080 Uiso 1 1 calc R . . . .
C6' C 0.6371(3) 0.4677(3) 0.4336(3) 0.0709(12) Uani 1 1 d . . . . .
H6'A H 0.656587 0.427554 0.405061 0.085 Uiso 1 1 calc R . . . .
H6'B H 0.691243 0.498836 0.463417 0.085 Uiso 1 1 calc R . . . .
C17' C 0.2508(4) 0.2156(3) 0.3449(3) 0.0752(12) Uani 1 1 d . . . . .
H17' H 0.212449 0.260379 0.328355 0.090 Uiso 1 1 calc R . . . .
C12 C 0.7209(4) 0.3237(3) 1.0620(3) 0.0817(15) Uani 1 1 d . . . . .
H12 H 0.727024 0.308708 1.111080 0.098 Uiso 1 1 calc R . . . .
C21 C 0.8771(4) 0.1533(3) 0.9583(3) 0.0709(12) Uani 1 1 d . . . . .
H21 H 0.892823 0.165545 1.009566 0.085 Uiso 1 1 calc R . . . .
C13 C 0.6461(4) 0.3687(3) 1.0187(4) 0.0845(16) Uani 1 1 d . . . . .
H13 H 0.601362 0.384002 1.038257 0.101 Uiso 1 1 calc R . . . .
C14' C 0.1290(4) 0.3774(3) 0.4764(4) 0.0863(16) Uani 1 1 d . . . . .
H14' H 0.076568 0.405867 0.446758 0.104 Uiso 1 1 calc R . . . .
O9 O 1.0338(4) 0.5741(4) 0.7941(3) 0.145(2) Uani 1 1 d . . . . .
H9A H 0.996030 0.543943 0.764076 0.218 Uiso 1 1 calc GR . . . .
C17 C 0.8308(4) 0.1935(3) 0.8303(3) 0.0805(14) Uani 1 1 d . . . . .
H17 H 0.815295 0.233715 0.793358 0.097 Uiso 1 1 calc R . . . .
C3 C 1.2986(3) 0.4129(4) 1.1661(3) 0.0818(15) Uani 1 1 d . . . . .
H3 H 1.356842 0.393992 1.196501 0.098 Uiso 1 1 calc R . . . .
O1 O 0.7863(4) 0.4073(5) 0.5967(3) 0.152(2) Uani 1 1 d . . . . .
C14 C 0.6374(3) 0.3910(4) 0.9470(4) 0.0834(15) Uani 1 1 d . . . . .
H14 H 0.586603 0.421563 0.917739 0.100 Uiso 1 1 calc R . . . .
C4' C 0.5760(5) 0.5504(4) 0.3134(3) 0.0954(18) Uani 1 1 d . . . . .
H4' H 0.624885 0.533038 0.299640 0.115 Uiso 1 1 calc R . . . .
C20 C 0.8777(4) 0.0736(3) 0.9355(4) 0.0879(16) Uani 1 1 d . . . . .
H20 H 0.894380 0.032880 0.972004 0.105 Uiso 1 1 calc R . . . .
C13' C 0.1368(5) 0.3512(4) 0.5470(5) 0.099(2) Uani 1 1 d . . . . .
H13' H 0.089719 0.361423 0.565528 0.119 Uiso 1 1 calc R . . . .
C2' C 0.4422(7) 0.6266(4) 0.2882(3) 0.114(3) Uani 1 1 d . . . . .
H2'A H 0.398696 0.662948 0.257806 0.137 Uiso 1 1 calc R . . . .
C19' C 0.2876(6) 0.0788(4) 0.3262(4) 0.103(2) Uani 1 1 d . . . . .
H19' H 0.274223 0.031842 0.297159 0.123 Uiso 1 1 calc R . . . .
C12' C 0.2142(5) 0.3099(4) 0.5901(4) 0.0947(18) Uani 1 1 d . . . . .
H12' H 0.219931 0.292797 0.638522 0.114 Uiso 1 1 calc R . . . .
C18' C 0.2317(5) 0.1444(4) 0.3027(3) 0.0965(19) Uani 1 1 d . . . . .
H18' H 0.180056 0.141739 0.257929 0.116 Uiso 1 1 calc R . . . .
C20' C 0.3626(5) 0.0813(3) 0.3914(5) 0.100(2) Uani 1 1 d . . . . .
H20' H 0.400704 0.036159 0.406682 0.120 Uiso 1 1 calc R . . . .
C19 C 0.8548(4) 0.0545(3) 0.8629(4) 0.0976(19) Uani 1 1 d . . . . .
H19 H 0.855081 0.000718 0.848594 0.117 Uiso 1 1 calc R . . . .
C18 C 0.8307(5) 0.1138(4) 0.8088(4) 0.109(2) Uani 1 1 d . . . . .
H18 H 0.814260 0.100548 0.757707 0.131 Uiso 1 1 calc R . . . .
O8 O 0.5128(7) 0.4255(4) 0.1454(5) 0.199(3) Uani 1 1 d . . . . .
O6 O 0.5169(7) 0.3312(5) 0.2372(5) 0.227(5) Uani 1 1 d . . . . .
O3 O 0.8875(6) 0.4864(4) 0.6914(4) 0.178(3) Uani 1 1 d . . . . .
O4 O 0.9259(6) 0.3617(7) 0.6670(5) 0.261(6) Uani 1 1 d . . . . .
C3' C 0.5120(8) 0.6037(6) 0.2680(4) 0.128(3) Uani 1 1 d . . . . .
H3' H 0.517610 0.623534 0.223734 0.153 Uiso 1 1 calc R . . . .
O2 O 0.8227(6) 0.3823(5) 0.7253(4) 0.190(3) Uani 1 1 d . . . . .
O7 O 0.5044(10) 0.3047(6) 0.1238(5) 0.282(7) Uani 1 1 d . . . . .
O5 O 0.6298(5) 0.3362(11) 0.1929(5) 0.346(10) Uani 1 1 d . . . . .
C22 C 1.0021(4) 0.6594(4) 0.7776(3) 0.0849(10) Uani 1 1 d . . . . .
H22A H 0.946182 0.661043 0.733471 0.127 Uiso 1 1 calc GR . . . .
H22B H 1.049327 0.690612 0.768385 0.127 Uiso 1 1 calc GR . . . .
H22C H 0.990455 0.681517 0.820365 0.127 Uiso 1 1 calc GR . . . .
H2 H 1.041(3) 0.5060(18) 0.8834(16) 0.042(10) Uiso 1 1 d D . . . .
H2' H 0.645(2) 0.423(3) 0.5333(15) 0.064(13) Uiso 1 1 d D . . . .


_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
Cu1 S1 2.8098(8) . ?
Cu1 S1 2.8098(8) 3_767 ?
Cu1 N1 2.016(3) 3_767 ?
Cu1 N1 2.016(3) . ?
Cu1 N2 2.059(3) 3_767 ?
Cu1 N2 2.059(3) . ?
Cu1' N1' 2.012(3) 3_666 ?
Cu1' N1' 2.012(3) . ?
Cu1' N2' 2.041(3) . ?
Cu1' N2' 2.041(3) 3_666 ?
S1 C9 1.837(4) . ?
S1 C8 1.808(4) . ?
S1' C9' 1.844(4) . ?
S1' C8' 1.815(5) . ?
Cl2 O8 1.412(7) . ?
Cl2 O6 1.308(6) . ?
Cl2 O7 1.314(8) . ?
Cl2 O5 1.264(6) . ?
Cl1 O1 1.373(4) . ?
Cl1 O3 1.383(6) . ?
Cl1 O4 1.360(7) . ?
Cl1 O2 1.422(7) . ?
N1 C5 1.346(4) . ?
N1 C1 1.340(5) . ?
N2 C6 1.478(4) . ?
N2 C7 1.479(6) . ?
N1' C5' 1.342(6) . ?
N1' C1' 1.355(6) . ?
N2' C7' 1.484(5) . ?
N2' C6' 1.484(6) . ?
C5 C6 1.492(5) . ?
C5 C4 1.380(5) . ?
C16 C9 1.517(5) . ?
C16 C21 1.378(6) . ?
C16 C17 1.365(6) . ?
C9 C10 1.508(5) . ?
C10' C9' 1.501(6) . ?
C10' C15' 1.391(6) . ?
C10' C11' 1.389(6) . ?
C9' C16' 1.516(5) . ?
C10 C11 1.389(6) . ?
C10 C15 1.382(6) . ?
C16' C21' 1.387(6) . ?
C16' C17' 1.392(6) . ?
C8 C7 1.516(7) . ?
C1 C2 1.368(6) . ?
C4 C3 1.373(7) . ?
C11 C12 1.392(7) . ?
C15 C14 1.385(7) . ?
C15' C14' 1.378(7) . ?
C8' C7' 1.515(7) . ?
C11' C12' 1.388(8) . ?
C21' C20' 1.398(8) . ?
C5' C6' 1.485(7) . ?
C5' C4' 1.388(7) . ?
C1' C2' 1.389(9) . ?
C2 C3 1.387(7) . ?
C17' C18' 1.393(7) . ?
C12 C13 1.370(8) . ?
C21 C20 1.388(7) . ?
C13 C14 1.360(8) . ?
C14' C13' 1.364(10) . ?
O9 C22 1.490(8) . ?
C17 C18 1.378(8) . ?
C4' C3' 1.370(12) . ?
C20 C19 1.324(9) . ?
C13' C12' 1.363(10) . ?
C2' C3' 1.323(12) . ?
C19' C18' 1.359(10) . ?
C19' C20' 1.352(10) . ?
C19 C18 1.367(10) . ?

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
S1 Cu1 S1 180.0 3_767 . ?
N1 Cu1 S1 83.46(9) 3_767 3_767 ?
N1 Cu1 S1 83.46(9) . . ?
N1 Cu1 S1 96.54(9) 3_767 . ?
N1 Cu1 S1 96.54(9) . 3_767 ?
N1 Cu1 N1 180.0 3_767 . ?
N1 Cu1 N2 97.55(11) 3_767 . ?
N1 Cu1 N2 82.45(11) 3_767 3_767 ?
N1 Cu1 N2 97.55(11) . 3_767 ?
N1 Cu1 N2 82.45(11) . . ?
N2 Cu1 S1 82.23(8) . . ?
N2 Cu1 S1 82.23(8) 3_767 3_767 ?
N2 Cu1 S1 97.77(8) 3_767 . ?
N2 Cu1 S1 97.77(8) . 3_767 ?
N2 Cu1 N2 180.00(15) 3_767 . ?
N1' Cu1' N1' 180.0(2) . 3_666 ?
N1' Cu1' N2' 82.39(15) . . ?
N1' Cu1' N2' 82.39(15) 3_666 3_666 ?
N1' Cu1' N2' 97.61(14) 3_666 . ?
N1' Cu1' N2' 97.61(14) . 3_666 ?
N2' Cu1' N2' 180.0 . 3_666 ?
C9 S1 Cu1 114.31(12) . . ?
C8 S1 Cu1 88.19(12) . . ?
C8 S1 C9 100.43(17) . . ?
C8' S1' C9' 100.77(19) . . ?
O6 Cl2 O8 116.5(4) . . ?
O6 Cl2 O7 108.1(7) . . ?
O7 Cl2 O8 96.5(6) . . ?
O5 Cl2 O8 114.7(8) . . ?
O5 Cl2 O6 116.9(6) . . ?
O5 Cl2 O7 100.0(10) . . ?
O1 Cl1 O3 113.8(5) . . ?
O1 Cl1 O2 112.3(4) . . ?
O3 Cl1 O2 103.4(5) . . ?
O4 Cl1 O1 108.5(4) . . ?
O4 Cl1 O3 109.5(7) . . ?
O4 Cl1 O2 109.2(7) . . ?
C5 N1 Cu1 114.7(2) . . ?
C1 N1 Cu1 126.9(2) . . ?
C1 N1 C5 118.3(3) . . ?
C6 N2 Cu1 108.2(2) . . ?
C6 N2 C7 112.5(3) . . ?
C7 N2 Cu1 113.8(3) . . ?
C5' N1' Cu1' 114.1(3) . . ?
C5' N1' C1' 118.7(4) . . ?
C1' N1' Cu1' 127.1(3) . . ?
C7' N2' Cu1' 114.7(2) . . ?
C6' N2' Cu1' 108.3(3) . . ?
C6' N2' C7' 112.7(3) . . ?
N1 C5 C6 115.7(3) . . ?
N1 C5 C4 122.2(4) . . ?
C4 C5 C6 122.0(3) . . ?
C21 C16 C9 121.9(4) . . ?
C17 C16 C9 120.0(4) . . ?
C17 C16 C21 118.1(4) . . ?
C16 C9 S1 111.4(3) . . ?
C10 C9 S1 107.5(2) . . ?
C10 C9 C16 114.6(3) . . ?
C15' C10' C9' 123.4(4) . . ?
C11' C10' C9' 118.6(4) . . ?
C11' C10' C15' 118.0(4) . . ?
N2 C6 C5 111.6(3) . . ?
C10' C9' S1' 109.5(3) . . ?
C10' C9' C16' 113.4(3) . . ?
C16' C9' S1' 111.2(3) . . ?
C11 C10 C9 122.1(4) . . ?
C15 C10 C9 119.6(4) . . ?
C15 C10 C11 118.3(4) . . ?
C21' C16' C9' 119.0(4) . . ?
C21' C16' C17' 119.1(4) . . ?
C17' C16' C9' 121.9(4) . . ?
C7 C8 S1 113.5(3) . . ?
N2 C7 C8 113.0(4) . . ?
N1 C1 C2 122.4(4) . . ?
C3 C4 C5 119.0(4) . . ?
C10 C11 C12 120.2(5) . . ?
C10 C15 C14 120.7(5) . . ?
C14' C15' C10' 121.1(5) . . ?
C7' C8' S1' 114.1(3) . . ?
C12' C11' C10' 119.7(5) . . ?
C16' C21' C20' 119.7(6) . . ?
N1' C5' C6' 116.6(4) . . ?
N1' C5' C4' 120.8(5) . . ?
C4' C5' C6' 122.6(5) . . ?
N1' C1' C2' 120.4(6) . . ?
C1 C2 C3 119.1(4) . . ?
N2' C7' C8' 112.6(4) . . ?
N2' C6' C5' 111.2(4) . . ?
C16' C17' C18' 119.4(6) . . ?
C13 C12 C11 120.3(5) . . ?
C16 C21 C20 119.9(5) . . ?
C14 C13 C12 119.9(5) . . ?
C13' C14' C15' 120.4(6) . . ?
C16 C17 C18 121.0(6) . . ?
C4 C3 C2 118.9(4) . . ?
C13 C14 C15 120.5(5) . . ?
C3' C4' C5' 119.9(7) . . ?
C19 C20 C21 121.2(6) . . ?
C12' C13' C14' 119.3(5) . . ?
C3' C2' C1' 121.1(7) . . ?
C20' C19' C18' 120.5(5) . . ?
C13' C12' C11' 121.5(6) . . ?
C19' C18' C17' 120.7(6) . . ?
C19' C20' C21' 120.4(6) . . ?
C20 C19 C18 119.9(5) . . ?
C19 C18 C17 119.8(6) . . ?
C2' C3' C4' 118.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
