# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 2362778'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Cl Cu N2 S'
_chemical_formula_sum            'C21 H22 Cl Cu N2 S'
_chemical_formula_weight         433.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.56440(10)
_cell_length_b                   9.69930(10)
_cell_length_c                   23.7155(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1970.02(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43999
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1400
_cell_measurement_theta_min      3.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79291
_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            'whiteish gray'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55581
_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         68.246
_diffrn_reflns_theta_min         3.728
_diffrn_ambient_temperature      100.00(10)
_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    -72.00  20.00   0.50    0.50    --  -38.50  95.00  95.00  184
  2  ω      2.00  83.00   0.50    0.50    --   49.56 -95.00 -15.00  162
  3  ω    104.00 171.00   0.50    2.50    --  102.63  95.00  95.00  134
  4  ω     34.00 106.00   0.50    2.50    --  102.63 -95.00 -15.00  144
  5  ω    -45.00  -1.00   0.50    0.50    --    2.00 119.00 -69.61   88
  6  ω    -42.00 -16.00   0.50    0.50    --   22.00 146.00  49.27   52
  7  ω      5.00  31.00   0.50    0.50    --   34.00  87.00-123.16   52
  8  ω      4.00  30.00   0.50    0.50    --   34.00  88.00-172.50   52
  9  ω      5.00  31.00   0.50    0.50    --   34.00  87.00  -1.29   52
 10  ω     13.00  42.00   0.50    0.50    --   38.00  80.00 133.82   58
 11  ω    -86.00  -6.00   0.50    0.50    --  -38.50 125.00 150.00  160
 12  ω    -42.00  28.00   0.50    0.50    --  -38.50  38.00 -30.00  140
 13  ω     16.00  42.00   0.50    0.50    --   42.00  82.00  55.92   52
 14  ω     16.00  42.00   0.50    0.50    --   42.00  82.00 -17.51   52
 15  ω     16.00  42.00   0.50    0.50    --   42.00  82.00 -84.70   52
 16  ω     30.00 114.00   0.50    0.50    --   50.00  73.00-136.29  168
 17  ω     29.00 114.00   0.50    0.50    --   50.00  74.00-179.01  170
 18  ω     33.00 118.00   0.50    0.50    --   54.00  74.00   8.61  170
 19  ω     37.00 122.00   0.50    0.50    --   58.00  74.00 154.84  170
 20  ω     39.00 122.00   0.50    0.50    --   58.00  72.00-102.61  166
 21  ω     37.00 122.00   0.50    0.50    --   58.00  74.00  75.14  170
 22  ω     37.00 122.00   0.50    0.50    --   58.00  74.00 -80.70  170
 23  ω     38.00 122.00   0.50    0.50    --   58.00  73.00 102.47  168
 24  ω     37.00 122.00   0.50    0.50    --   58.00  74.00-136.87  170
 25  ω     38.00 122.00   0.50    0.50    --   58.00  73.00 -50.17  168
 26  ω     38.00 122.00   0.50    0.50    --   58.00  73.00 132.37  168
 27  ω     47.00 125.00   0.50    0.50    --   62.00  65.00 -34.53  156
 28  ω     43.00 126.00   0.50    0.50    --   62.00  72.00  25.75  166
 29  ω     52.00 129.00   0.50    0.50    --   66.00  63.00  10.08  154
 30  ω     48.00 129.00   0.50    0.50    --   66.00  69.00 -22.34  162
 31  ω     45.00 130.00   0.50    0.50    --   66.00  74.00  48.30  170
 32  ω     49.00  88.00   0.50    0.50    --   70.00  74.00 177.15   78
 33  ω     53.00  79.00   0.50    0.50    --   70.00  69.00-129.47   52
 34  ω     50.00  95.00   0.50    0.50    --   70.00  73.00 -92.87   90
 35  ω     50.00  85.00   0.50    0.50    --   70.00  73.00  84.03   70
 36  ω     59.00  99.00   0.50    0.50    --   74.00  65.00 -31.36   80
 37  ω     61.00  87.00   0.50    0.50    --   74.00  61.00 121.62   52
 38  ω     61.00  96.00   0.50    2.50    --   78.00  68.00  77.47   70
 39  ω     68.00 107.00   0.50    2.50    --   78.00  56.00  52.62   78
 40  ω     64.00  90.00   0.50    2.50    --   82.00  69.00-153.88   52
 41  ω     70.00 143.00   0.50    2.50    --   82.00  58.00-112.82  146
 42  ω     67.00  93.00   0.50    2.50    --   82.00  64.00  23.51   52
 43  ω    115.00 141.00   0.50    2.50    --   82.00  64.00  23.51   52
 44  ω    114.00 143.00   0.50    2.50    --   86.00  73.00 141.35   58
 45  ω     65.00  96.00   0.50    2.50    --   86.00  74.00 125.71   62
 46  ω     67.00 110.00   0.50    2.50    --   86.00  73.00 141.35   86
 47  ω    102.00 149.00   0.50    2.50    --   86.00  74.00 125.71   94
 48  ω     70.00 114.00   0.50    2.50    --   86.00  71.00 154.23   88
 49  ω     68.00 106.00   0.50    2.50    --   86.00  69.00 119.93   76
 50  ω     76.00 139.00   0.50    2.50    --   94.00  70.00 -36.89  126
 51  ω    136.00 162.00   0.50    2.50    --  102.63  61.00-150.00   52
 52  ω     90.00 125.00   0.50    2.50    --  102.63  61.00-150.00   70
 53  ω     91.00 166.00   0.50    2.50    --  102.63  57.00 -12.81  150
 54  ω    140.00 165.00   0.50    2.50    --  102.63  61.00 -60.00   50
 55  ω     90.00 120.00   0.50    2.50    --  102.63  61.00 -60.00   60
 56  ω     72.00 107.00   0.50    2.50    --  102.63 -94.00 120.00   70
 57  ω     47.00 111.00   0.50    2.50    --  102.63-125.00   0.00  128
 58  ω     90.00 165.00   0.50    2.50    --  102.63  61.00  90.00  150
 59  ω     76.00 102.00   0.50    2.50    --  102.63 -94.00-180.00   52
 60  ω     54.00 104.00   0.50    2.50    --  102.63 -30.00 150.00  100
 61  ω     39.00  64.00   0.50    2.50    --  102.63 -94.00 120.00   50
 62  ω    137.00 164.00   0.50    2.50    --  102.63  61.00 -90.00   54
 63  ω     90.00 115.00   0.50    2.50    --  102.63  61.00 -90.00   50
 64  ω     71.00 104.00   0.50    2.50    --  102.63 -94.00  60.00   66
 65  ω     35.00  62.00   0.50    2.50    --  102.63 -94.00  60.00   54
 66  ω     38.00  95.00   0.50    2.50    --  102.63 -45.00   0.00  114
 67  ω    103.00 165.00   0.50    2.50    --  102.63  77.00  60.00  124
 68  ω     90.00 164.00   0.50    2.50    --  102.63  61.00-180.00  148
 69  ω     92.00 141.00   0.50    2.50    --  102.63  61.00  30.00   98
 70  ω     81.00 107.00   0.50    2.50    --  102.63 -94.00   0.00   52
 71  ω    102.00 156.00   0.50    2.50    --  102.63 125.00  30.00  108
 72  ω     81.00 115.00   0.50    2.50    --  102.63 -61.00 120.00   68
 73  ω     42.00  67.00   0.50    2.50    --  102.63 -94.00   0.00   50
 74  ω     92.00 127.00   0.50    2.50    --  102.63  59.00  51.54   70
 75  ω     38.00 106.00   0.50    2.50    --  102.63 -45.00 -90.00  136
 76  ω    101.00 151.00   0.50    2.50    --  102.63  45.00 -60.00  100
 77  ω     35.00 107.00   0.50    2.50    --  102.63 -94.00-120.00  144
 78  ω     81.00 107.00   0.50    2.50    --  102.63-125.00-150.00   52
 79  ω     39.00  80.00   0.50    2.50    --  102.63-125.00-150.00   82
 80  ω     38.00 105.00   0.50    2.50    --  102.63 -45.00  60.00  134
 81  ω    111.00 167.00   0.50    2.50    --  102.63  77.00 150.00  112
 82  ω     91.00 164.00   0.50    2.50    --  102.63  61.00   0.00  146
 83  ω     90.00 165.00   0.50    2.50    --  102.63  61.00-120.00  150
 84  ω     41.00  68.00   0.50    2.50    --  102.63 -61.00 120.00   54
;
_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         0.730
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3595
_reflns_number_total             3620
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.136
_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)+5.4201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C7) = Uanis(C1A) = Uanis(C3A) = Uanis(C8)
3. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C3A(0.5)
 H3AA(0.5) H3AB(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C3A(H3AA,H3AB), C1A(H1AA,H1AB)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C4(H4), C20(H20), C11(H11), C1(H1), C2(H2A), C12(H12), C13(H13),
 C3(H3), C14(H14), C19(H19), C15(H15), C18(H18), C17(H17)
;
_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 0.44313(11) 0.39038(11) 0.41781(5) 0.0491(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65946(18) 0.43290(16) 0.46746(7) 0.0403(3) Uani 1 1 d . . . . .
S1 S 0.4405(2) 0.3338(3) 0.32477(8) 0.0891(10) Uani 1 1 d . . . . .
N2 N 0.2306(7) 0.2739(5) 0.4278(2) 0.0403(13) Uani 1 1 d . . . . .
N1 N 0.2894(5) 0.5515(5) 0.4275(2) 0.0353(12) Uani 1 1 d . . . . .
C5 C 0.1429(7) 0.5181(6) 0.4398(2) 0.0275(12) Uani 1 1 d . . . . .
C21 C 0.7223(7) 0.1242(8) 0.3825(2) 0.0396(15) Uani 1 1 d . . . . .
H21 H 0.754251 0.213959 0.393693 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6382(8) 0.1070(9) 0.3327(2) 0.0500(19) Uani 1 1 d . . . . .
C4 C 0.0325(8) 0.6166(7) 0.4521(3) 0.0464(17) Uani 1 1 d . . . . .
H4 H -0.072508 0.591343 0.459882 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7594(8) 0.0135(7) 0.4154(3) 0.0452(16) Uani 1 1 d . . . . .
H20 H 0.815713 0.027272 0.449471 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7864(8) 0.4227(9) 0.3122(3) 0.0485(19) Uani 1 1 d . . . . .
H11 H 0.739550 0.438483 0.347938 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7298(8) 0.3201(9) 0.2779(3) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.3288(8) 0.6854(7) 0.4274(3) 0.0515(19) Uani 1 1 d . . . . .
H1 H 0.433802 0.709174 0.418771 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2283(10) 0.7874(8) 0.4387(3) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.260333 0.881053 0.437014 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9117(9) 0.5036(8) 0.2950(3) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.948404 0.575647 0.318716 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1028(7) 0.3660(7) 0.4441(3) 0.0452(12) Uani 1 1 d . . . . .
H6A H 0.072212 0.345156 0.483439 0.054 Uiso 1 1 calc R U . . .
H6B H 0.011458 0.346903 0.419717 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9823(11) 0.4800(8) 0.2442(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 1.069756 0.533842 0.233066 0.076 Uiso 1 1 calc R U . . .
C3 C 0.0780(11) 0.7534(8) 0.4529(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.005660 0.823315 0.463143 0.080 Uiso 1 1 calc R U . . .
C14 C 0.9259(10) 0.3774(9) 0.2090(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.973715 0.362152 0.173427 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7158(10) -0.1188(9) 0.3998(4) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.741644 -0.195543 0.422933 0.082 Uiso 1 1 calc R U . . .
C15 C 0.7992(9) 0.2960(9) 0.2256(3) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.760903 0.225339 0.201528 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5952(8) 0.2265(11) 0.2947(3) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.552714 0.185871 0.259095 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6351(12) -0.1370(11) 0.3507(5) 0.092(4) Uani 1 1 d . . . . .
H18 H 0.604135 -0.227077 0.339641 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5982(10) -0.0260(12) 0.3169(4) 0.082(4) Uani 1 1 d . . . . .
H17 H 0.544536 -0.040808 0.282364 0.098 Uiso 1 1 calc R U . . .
C7 C 0.1605(15) 0.2255(15) 0.3682(7) 0.0452(12) Uani 0.5 1 d . . P A 2
H7A H 0.079205 0.154407 0.374123 0.054 Uiso 0.5 1 calc R U P A 2
H7B H 0.112039 0.304978 0.348653 0.054 Uiso 0.5 1 calc R U P A 2
C8 C 0.2895(15) 0.1683(16) 0.3333(7) 0.0452(12) Uani 0.5 1 d . . P A 2
H8A H 0.250631 0.137071 0.296078 0.054 Uiso 0.5 1 calc R U P A 2
H8B H 0.341040 0.090045 0.352542 0.054 Uiso 0.5 1 calc R U P A 2
C3A C 0.2699(15) 0.2590(16) 0.3268(7) 0.0452(12) Uani 0.5 1 d . . P A 1
H3AA H 0.187337 0.329634 0.322295 0.054 Uiso 0.5 1 calc R U P A 1
H3AB H 0.261247 0.193601 0.294917 0.054 Uiso 0.5 1 calc R U P A 1
C1A C 0.2432(15) 0.1791(15) 0.3839(6) 0.0452(12) Uani 0.5 1 d . . P A 1
H1AA H 0.146661 0.123321 0.381409 0.054 Uiso 0.5 1 calc R U P A 1
H1AB H 0.331950 0.116033 0.390994 0.054 Uiso 0.5 1 calc R U P A 1
H2 H 0.241(7) 0.218(6) 0.457(2) 0.020(15) 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
Cu1 Cl1 2.2336(19) . ?
Cu1 S1 2.274(2) . ?
Cu1 N2 2.155(6) . ?
Cu1 N1 2.056(5) . ?
S1 C9 1.830(9) . ?
S1 C8 2.071(14) . ?
S1 C3A 1.632(13) . ?
N2 C6 1.465(8) . ?
N2 C7 1.606(15) . ?
N2 C1A 1.393(15) . ?
N2 H2 0.89(6) . ?
N1 C5 1.329(7) . ?
N1 C1 1.342(8) . ?
C5 C4 1.376(8) . ?
C5 C6 1.518(9) . ?
C21 H21 0.9500 . ?
C21 C16 1.395(8) . ?
C21 C20 1.365(10) . ?
C16 C9 1.513(13) . ?
C16 C17 1.386(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(11) . ?
C11 C12 1.390(10) . ?
C10 C15 1.395(9) . ?
C10 C9 1.521(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.339(11) . ?
C2 H2A 0.9500 . ?
C2 C3 1.370(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(12) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.398(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.367(14) . ?
C15 H15 0.9500 . ?
C9 H9 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.379(15) . ?
C17 H17 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.488(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C1A 1.58(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 S1 124.36(8) . . ?
N2 Cu1 Cl1 137.68(18) . . ?
N2 Cu1 S1 88.37(17) . . ?
N1 Cu1 Cl1 109.39(16) . . ?
N1 Cu1 S1 106.58(17) . . ?
N1 Cu1 N2 81.1(2) . . ?
C9 S1 Cu1 120.6(2) . . ?
C9 S1 C8 92.8(5) . . ?
C8 S1 Cu1 95.7(4) . . ?
C3A S1 Cu1 95.0(6) . . ?
C3A S1 C9 114.0(6) . . ?
Cu1 N2 H2 109(4) . . ?
C6 N2 Cu1 109.9(4) . . ?
C6 N2 C7 97.5(7) . . ?
C6 N2 H2 104(4) . . ?
C7 N2 Cu1 111.9(6) . . ?
C7 N2 H2 124(4) . . ?
C1A N2 Cu1 101.4(6) . . ?
C1A N2 C6 131.1(8) . . ?
C1A N2 H2 100(4) . . ?
C5 N1 Cu1 116.3(4) . . ?
C5 N1 C1 118.3(6) . . ?
C1 N1 Cu1 125.1(4) . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 117.8(5) . . ?
C4 C5 C6 120.3(6) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C16 120.7(7) . . ?
C21 C16 C9 122.6(7) . . ?
C17 C16 C21 117.9(8) . . ?
C17 C16 C9 119.4(7) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.9(8) . . ?
C19 C20 H20 119.6 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C10 C15 119.8(7) . . ?
C11 C10 C9 123.0(6) . . ?
C15 C10 C9 117.1(8) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 N1 123.6(7) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2A 120.8 . . ?
C1 C2 C3 118.4(7) . . ?
C3 C2 H2A 120.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
N2 C6 C5 113.9(5) . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(8) . . ?
C14 C13 H13 120.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3 120.3 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(7) . . ?
C15 C14 H14 119.8 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.9(9) . . ?
C18 C19 H19 120.6 . . ?
C10 C15 C14 119.1(8) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
S1 C9 H9 106.8 . . ?
C16 C9 S1 112.3(5) . . ?
C16 C9 C10 115.4(6) . . ?
C16 C9 H9 106.8 . . ?
C10 C9 S1 108.1(7) . . ?
C10 C9 H9 106.8 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(8) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 H17 119.6 . . ?
N2 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 N2 108.7(10) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
S1 C8 H8A 111.1 . . ?
S1 C8 H8B 111.1 . . ?
C7 C8 S1 103.2(10) . . ?
C7 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
S1 C3A H3AA 109.2 . . ?
S1 C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
C1A C3A S1 111.9(10) . . ?
C1A C3A H3AA 109.2 . . ?
C1A C3A H3AB 109.2 . . ?
N2 C1A C3A 109.2(11) . . ?
N2 C1A H1AA 109.8 . . ?
N2 C1A H1AB 109.8 . . ?
C3A C1A H1AA 109.8 . . ?
C3A C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.3 . . ?

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 C16 42.4(7) . . . . ?
Cu1 S1 C9 C10 -86.1(5) . . . . ?
Cu1 S1 C3A C1A -36.2(10) . . . . ?
Cu1 N2 C6 C5 10.1(7) . . . . ?
Cu1 N2 C7 C8 45.9(12) . . . . ?
Cu1 N2 C1A C3A -54.4(9) . . . . ?
Cu1 N1 C5 C4 174.2(5) . . . . ?
Cu1 N1 C5 C6 -1.5(7) . . . . ?
Cu1 N1 C1 C2 -173.8(6) . . . . ?
S1 C3A C1A N2 68.3(13) . . . . ?
N2 C7 C8 S1 -60.9(12) . . . . ?
N1 C5 C4 C3 -1.7(10) . . . . ?
N1 C5 C6 N2 -6.3(9) . . . . ?
N1 C1 C2 C3 2.0(13) . . . . ?
C5 N1 C1 C2 -0.4(12) . . . . ?
C5 C4 C3 C2 3.3(13) . . . . ?
C21 C16 C9 S1 -72.9(7) . . . . ?
C21 C16 C9 C10 51.6(10) . . . . ?
C21 C16 C17 C18 2.5(12) . . . . ?
C21 C20 C19 C18 0.2(11) . . . . ?
C16 C21 C20 C19 0.7(10) . . . . ?
C4 C5 C6 N2 178.0(6) . . . . ?
C20 C21 C16 C9 -179.7(6) . . . . ?
C20 C21 C16 C17 -2.0(10) . . . . ?
C20 C19 C18 C17 0.3(13) . . . . ?
C11 C10 C15 C14 0.0(11) . . . . ?
C11 C10 C9 S1 45.7(8) . . . . ?
C11 C10 C9 C16 -81.1(10) . . . . ?
C11 C12 C13 C14 1.7(11) . . . . ?
C10 C11 C12 C13 -1.4(11) . . . . ?
C1 N1 C5 C4 0.2(10) . . . . ?
C1 N1 C5 C6 -175.5(7) . . . . ?
C1 C2 C3 C4 -3.4(14) . . . . ?
C12 C11 C10 C15 0.5(10) . . . . ?
C12 C11 C10 C9 178.8(7) . . . . ?
C12 C13 C14 C15 -1.2(12) . . . . ?
C6 N2 C7 C8 160.9(10) . . . . ?
C6 N2 C1A C3A 75.3(12) . . . . ?
C6 C5 C4 C3 173.9(7) . . . . ?
C13 C14 C15 C10 0.3(12) . . . . ?
C19 C18 C17 C16 -1.7(14) . . . . ?
C15 C10 C9 S1 -136.0(6) . . . . ?
C15 C10 C9 C16 97.3(8) . . . . ?
C9 S1 C3A C1A 90.5(11) . . . . ?
C9 C16 C17 C18 -179.8(8) . . . . ?
C9 C10 C15 C14 -178.4(7) . . . . ?
C17 C16 C9 S1 109.5(7) . . . . ?
C17 C16 C9 C10 -125.9(8) . . . . ?
C7 N2 C6 C5 -106.4(8) . . . . ?
C8 S1 C9 C16 -55.9(7) . . . . ?
C8 S1 C9 C10 175.6(6) . . . . ?
C3A S1 C9 C16 -69.6(8) . . . . ?
C3A S1 C9 C10 161.9(7) . . . . ?
C1A N2 C6 C5 -116.4(10) . . . . ?

_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
;
