# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_cun2s2n3
_database_code_depnum_ccdc_archive 'CCDC 1541195'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cl Cu N5 S2'
_chemical_formula_sum            'C16 H12 Cl Cu N5 S2'
_chemical_formula_weight         437.42
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4150(7)
_cell_length_b                   15.5947(12)
_cell_length_c                   11.9725(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.203(7)
_cell_angle_gamma                90
_cell_volume                     1944.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.9390
_cell_measurement_theta_min      4.6520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2045
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.532
_diffrn_reflns_theta_min         4.657
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_

  1 omega  -50.00   40.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -      -37.5600   38.0000   60.0000 90



#__ type_ start__ end____ width___ exp.time_

  2 omega  -10.00   15.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       36.0000  102.0000   -7.2622 25



#__ type_ start__ end____ width___ exp.time_

  3 omega   10.00   35.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       48.0000   85.0000   83.9332 25



#__ type_ start__ end____ width___ exp.time_

  4 omega   25.00   50.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       60.0000   77.0000   42.4474 25



#__ type_ start__ end____ width___ exp.time_

  5 omega   36.00   74.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -       72.0000   77.0000   12.5076 38



#__ type_ start__ end____ width___ exp.time_

  6 omega   67.00  178.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000   30.0000 111



#__ type_ start__ end____ width___ exp.time_

  7 omega  134.00  177.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  -30.0000 43



#__ type_ start__ end____ width___ exp.time_

  8 omega  111.00  149.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       68.0000   76.0000   74.7002 38



#__ type_ start__ end____ width___ exp.time_

  9 omega  107.00  178.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000   90.0000 71



#__ type_ start__ end____ width___ exp.time_

 10 omega  109.00  138.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393  178.0000   60.0000 29



#__ type_ start__ end____ width___ exp.time_

 11 omega   76.00  103.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       60.0000   77.0000  141.0512 27



#__ type_ start__ end____ width___ exp.time_

 12 omega   67.00   93.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000   90.0000 26



#__ type_ start__ end____ width___ exp.time_

 13 omega   71.00  101.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   61.0000  120.0000 30



#__ type_ start__ end____ width___ exp.time_

 14 omega   67.00  178.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000   60.0000 111



#__ type_ start__ end____ width___ exp.time_

 15 omega   97.00  161.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  -90.0000 64



#__ type_ start__ end____ width___ exp.time_

 16 omega   67.00  132.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  -30.0000 65



#__ type_ start__ end____ width___ exp.time_

 17 omega   67.00   93.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  -90.0000 26



#__ type_ start__ end____ width___ exp.time_

 18 omega   67.00  173.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  -60.0000 106



#__ type_ start__ end____ width___ exp.time_

 19 omega   69.00  157.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000    0.0000 88



#__ type_ start__ end____ width___ exp.time_

 20 omega   69.00  147.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  120.0000 78



#__ type_ start__ end____ width___ exp.time_

 21 omega   67.00  177.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000  150.0000 110



#__ type_ start__ end____ width___ exp.time_

 22 omega   45.00  135.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393  -77.0000  120.0000 90



#__ type_ start__ end____ width___ exp.time_

 23 omega   56.00  127.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       37.5600 -178.0000   30.0000 71



#__ type_ start__ end____ width___ exp.time_

 24 omega   73.00  112.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393 -111.0000  -90.0000 39



#__ type_ start__ end____ width___ exp.time_

 25 omega   76.00  124.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       37.5600 -178.0000 -150.0000 48



#__ type_ start__ end____ width___ exp.time_

 26 omega   31.00  102.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393 -111.0000   30.0000 71



#__ type_ start__ end____ width___ exp.time_

 27 omega   34.00  109.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393  -94.0000   60.0000 75



#__ type_ start__ end____ width___ exp.time_

 28 omega   20.00   45.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       56.0000   79.0000 -111.3621 25



#__ type_ start__ end____ width___ exp.time_

 29 omega   32.00   58.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       68.0000   75.0000 -108.2562 26



#__ type_ start__ end____ width___ exp.time_

 30 omega   32.00   72.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       68.0000   76.0000  -79.6213 40



#__ type_ start__ end____ width___ exp.time_

 31 omega   67.00  175.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000 -150.0000 108



#__ type_ start__ end____ width___ exp.time_

 32 omega   67.00  152.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000 -180.0000 85



#__ type_ start__ end____ width___ exp.time_

 33 omega   67.00  178.00   1.0000   20.0000

omega____ theta____ kappa____ phi______ frames

    -      103.0393   77.0000 -120.0000 111



#__ type_ start__ end____ width___ exp.time_

 34 omega   32.00   80.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       68.0000   76.0000   74.7002 48



#__ type_ start__ end____ width___ exp.time_

 35 omega   32.00   58.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       68.0000   77.0000  -14.0435 26



#__ type_ start__ end____ width___ exp.time_

 36 omega   19.00   44.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       56.0000   82.0000  -65.7083 25



#__ type_ start__ end____ width___ exp.time_

 37 omega   19.00   44.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       56.0000   81.0000  -13.2351 25



#__ type_ start__ end____ width___ exp.time_

 38 omega   19.00   44.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       56.0000   82.0000    6.8080 25



#__ type_ start__ end____ width___ exp.time_

 39 omega   -3.00   22.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       40.0000   94.0000 -118.1183 25



#__ type_ start__ end____ width___ exp.time_

 40 omega   19.00   44.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       56.0000   82.0000 -157.0251 25



#__ type_ start__ end____ width___ exp.time_

 41 omega   32.00   63.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       68.0000   77.0000 -166.8933 31



#__ type_ start__ end____ width___ exp.time_

 42 omega  -49.00   38.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -      -37.5600   38.0000 -120.0000 87



#__ type_ start__ end____ width___ exp.time_

 43 omega  -64.00   -6.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -      -37.5600  -38.0000 -180.0000 58



#__ type_ start__ end____ width___ exp.time_

 44 omega  -89.00    8.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -      -37.5600   19.0000 -150.0000 97



#__ type_ start__ end____ width___ exp.time_

 45 omega  -95.00  -68.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -      -37.5600  -38.0000 -180.0000 27



#__ type_ start__ end____ width___ exp.time_

 46 omega -116.00   -5.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -      -37.5600  -57.0000   90.0000 111



#__ type_ start__ end____ width___ exp.time_

 47 omega   24.00   60.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       60.0000   77.0000  141.0512 36



#__ type_ start__ end____ width___ exp.time_

 48 omega   15.00   42.00   1.0000    5.0000

omega____ theta____ kappa____ phi______ frames

    -       52.0000   82.0000  151.8559 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0453957000
_diffrn_orient_matrix_UB_12      -0.0536700000
_diffrn_orient_matrix_UB_13      0.1014733000
_diffrn_orient_matrix_UB_21      -0.1405731000
_diffrn_orient_matrix_UB_22      -0.0121792000
_diffrn_orient_matrix_UB_23      0.0345232000
_diffrn_orient_matrix_UB_31      -0.0087585000
_diffrn_orient_matrix_UB_32      -0.0819181000
_diffrn_orient_matrix_UB_33      -0.0714266000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.4893 3218 22365
2 0.2491 3708 21934
3 0.2616 3068 22455

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   '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                5847
_reflns_number_total             9751
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 _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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1049
_refine_ls_restrained_S_all      1.191
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3486
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.481(6)
 0.299(4) 0.220(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16)
;
_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 0.53708(14) 0.51713(10) 0.87763(13) 0.0656(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6994(4) 0.5861(3) 0.8036(3) 0.1105(14) Uani 1 1 d . . . . .
S1 S 0.3294(6) 0.6594(3) 0.8007(5) 0.1251(18) Uani 1 1 d . . . . .
S2 S 0.0412(3) 0.3667(2) 0.6265(3) 0.0873(9) Uani 1 1 d . . . . .
N1 N 0.4571(8) 0.4790(5) 0.7347(7) 0.0613(18) Uani 1 1 d . . . . .
N2 N 0.3170(7) 0.4710(5) 0.5927(7) 0.0559(17) Uani 1 1 d . . . . .
N3 N 0.5816(11) 0.5530(8) 1.0338(8) 0.084(3) Uani 1 1 d . . . . .
N4 N 0.6703(11) 0.5962(7) 1.0649(9) 0.078(3) Uani 1 1 d . . . . .
N5 N 0.7544(13) 0.6370(9) 1.0966(12) 0.103(4) Uani 1 1 d . . . . .
C1 C 0.5030(8) 0.4212(6) 0.6584(8) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.6110(10) 0.3710(9) 0.6621(12) 0.083(3) Uani 1 1 d . . . . .
H2 H 0.669437 0.373909 0.721807 0.100 Uiso 1 1 calc R . . . .
C3 C 0.6297(12) 0.3154(10) 0.5730(16) 0.093(4) Uani 1 1 d . . . . .
H3 H 0.700415 0.278921 0.574326 0.112 Uiso 1 1 calc R . . . .
C4 C 0.5451(13) 0.3134(8) 0.4825(12) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.562173 0.276677 0.423419 0.095 Uiso 1 1 calc R . . . .
C5 C 0.4372(10) 0.3635(7) 0.4763(9) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.380780 0.361986 0.415123 0.079 Uiso 1 1 calc R . . . .
C6 C 0.4174(8) 0.4169(6) 0.5679(8) 0.0542(19) Uani 1 1 d . . . . .
C7 C 0.3444(9) 0.5062(6) 0.6934(8) 0.0554(19) Uani 1 1 d . . . . .
C8 C 0.2630(10) 0.5682(7) 0.7511(9) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.1226(13) 0.5517(9) 0.7886(13) 0.089(4) Uani 1 1 d . . . . .
H9 H 0.069675 0.504784 0.774282 0.106 Uiso 1 1 calc R . . . .
C10 C 0.0962(19) 0.6295(13) 0.8521(19) 0.117(6) Uani 1 1 d . . . . .
H10 H 0.017818 0.638268 0.886053 0.140 Uiso 1 1 calc R . . . .
C11 C 0.194(2) 0.6898(12) 0.859(2) 0.134(8) Uani 1 1 d . . . . .
H11 H 0.184671 0.742673 0.893891 0.160 Uiso 1 1 calc R . . . .
C12 C 0.2025(9) 0.4861(6) 0.5198(9) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.229835 0.501021 0.445334 0.076 Uiso 1 1 calc R . . . .
H12B H 0.153954 0.534057 0.548702 0.076 Uiso 1 1 calc R . . . .
C13 C 0.1176(9) 0.4081(7) 0.5135(9) 0.065(2) Uani 1 1 d . . . . .
C14 C 0.0872(12) 0.3612(10) 0.4182(14) 0.087(3) Uani 1 1 d . . . . .
H14 H 0.117482 0.372828 0.347295 0.105 Uiso 1 1 calc R . . . .
C15 C 0.0037(14) 0.2934(11) 0.4447(18) 0.106(5) Uani 1 1 d . . . . .
H15 H -0.028596 0.255710 0.390899 0.127 Uiso 1 1 calc R . . . .
C16 C -0.0255(12) 0.2872(9) 0.5505(16) 0.092(4) Uani 1 1 d . . . . .
H16 H -0.076628 0.244122 0.579777 0.110 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 2.206(4) . ?
Cu1 N1 1.979(8) . ?
Cu1 N3 1.997(9) . ?
Cu1 N3 1.975(10) 3_667 ?
S1 C8 1.684(11) . ?
S1 C11 1.65(2) . ?
S2 C13 1.710(12) . ?
S2 C16 1.680(15) . ?
N1 C1 1.375(14) . ?
N1 C7 1.333(12) . ?
N2 C6 1.381(13) . ?
N2 C7 1.349(13) . ?
N2 C12 1.482(10) . ?
N3 Cu1 1.975(10) 3_667 ?
N3 N4 1.197(14) . ?
N4 N5 1.140(15) . ?
C1 C2 1.371(15) . ?
C1 C6 1.390(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(15) . ?
C7 C8 1.468(15) . ?
C8 C9 1.560(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.46(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.39(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.506(14) . ?
C13 C14 1.385(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.31(3) . ?
C16 H16 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
N1 Cu1 Cl1 96.4(3) . . ?
N1 Cu1 N3 168.3(4) . . ?
N3 Cu1 Cl1 94.3(3) . . ?
N3 Cu1 Cl1 168.3(3) 3_667 . ?
N3 Cu1 N1 92.4(3) 3_667 . ?
N3 Cu1 N3 77.7(4) 3_667 . ?
C11 S1 C8 92.6(9) . . ?
C16 S2 C13 92.5(7) . . ?
C1 N1 Cu1 128.7(6) . . ?
C7 N1 Cu1 125.2(7) . . ?
C7 N1 C1 106.1(8) . . ?
C6 N2 C12 125.0(9) . . ?
C7 N2 C6 107.0(7) . . ?
C7 N2 C12 127.9(8) . . ?
Cu1 N3 Cu1 102.3(4) 3_667 . ?
N4 N3 Cu1 127.7(9) . . ?
N4 N3 Cu1 129.2(8) . 3_667 ?
N5 N4 N3 178.7(14) . . ?
N1 C1 C6 108.9(8) . . ?
C2 C1 N1 130.5(10) . . ?
C2 C1 C6 120.7(11) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.3(12) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(12) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(12) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 122.2 . . ?
C4 C5 C6 115.6(10) . . ?
C6 C5 H5 122.2 . . ?
N2 C6 C1 106.2(9) . . ?
N2 C6 C5 131.2(9) . . ?
C1 C6 C5 122.6(9) . . ?
N1 C7 N2 111.7(9) . . ?
N1 C7 C8 123.2(9) . . ?
N2 C7 C8 125.0(8) . . ?
C7 C8 S1 119.1(8) . . ?
C7 C8 C9 125.5(9) . . ?
C9 C8 S1 114.7(8) . . ?
C8 C9 H9 129.2 . . ?
C10 C9 C8 101.6(13) . . ?
C10 C9 H9 129.2 . . ?
C9 C10 H10 121.7 . . ?
C11 C10 C9 116.6(16) . . ?
C11 C10 H10 121.7 . . ?
S1 C11 H11 122.9 . . ?
C10 C11 S1 114.3(12) . . ?
C10 C11 H11 122.9 . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
N2 C12 C13 111.4(8) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 S2 123.2(9) . . ?
C14 C13 S2 110.5(9) . . ?
C14 C13 C12 126.2(12) . . ?
C13 C14 H14 125.0 . . ?
C13 C14 C15 110.0(15) . . ?
C15 C14 H14 125.0 . . ?
C14 C15 H15 122.3 . . ?
C16 C15 C14 115.4(14) . . ?
C16 C15 H15 122.3 . . ?
S2 C16 H16 124.3 . . ?
C15 C16 S2 111.5(11) . . ?
C15 C16 H16 124.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.481(6)
2 0.299(4)
3 0.220(4)

####################################################################### 
# 
# 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_cun2s2
_database_code_depnum_ccdc_archive 'CCDC 1541196'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cl Cu0.5 N2 S2'
_chemical_formula_sum            'C16 H12 Cl Cu0.50 N2 S2'
_chemical_formula_weight         363.62
_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      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                   10.6994(3)
_cell_length_b                   16.2816(3)
_cell_length_c                   9.3721(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.915(3)
_cell_angle_gamma                90
_cell_volume                     1544.49(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4949
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.3180
_cell_measurement_theta_min      4.3650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10747
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.567
_diffrn_reflns_theta_max         67.567
_diffrn_reflns_theta_min         4.368
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 105.00   1.00    1.00    --    0.00  77.00  90.00  156
  2  ω   -108.00 -34.00   1.00    1.00    --    0.00 178.00-180.00   74
  3  ω      1.00  57.00   1.00    1.00    --    0.00 -99.00-150.00   56
  4  ω   -160.00 -80.00   1.00    2.00    --  -54.32 -94.00 -60.00   80
  5  ω    -96.00  -2.00   1.00    2.00    --  -54.32 125.00 -60.00   94
  6  ω   -160.00 -80.00   1.00    2.00    --  -54.32 -94.00 -90.00   80
  7  ω   -158.00   1.00   1.00    2.00    --  -54.32 -45.00  60.00  159
  8  ω   -160.00 -80.00   1.00    2.00    --  -54.32 -94.00  30.00   80
  9  ω   -158.00 -73.00   1.00    2.00    --  -54.32-125.00 120.00   85
 10  ω   -155.00 -90.00   1.00    2.00    --  -54.32 -94.00   0.00   65
 11  ω   -130.00 -26.00   1.00    2.00    --  -54.32 -45.00 -60.00  104
 12  ω     66.00 111.00   1.00    2.00    --   54.32-125.00   0.00   45
 13  ω     97.00 157.00   1.00    2.00    --   54.32 125.00 -60.00   60
 14  ω     97.00 156.00   1.00    2.00    --   54.32 125.00  90.00   59
 15  ω    103.00 154.00   1.00    2.00    --   54.32 125.00-150.00   51
 16  ω    109.00 164.00   1.00   13.00    --  108.65 138.00 150.00   55
 17  ω    111.00 163.00   1.00   13.00    --  108.65 104.00-150.00   52
 18  ω    101.00 177.00   1.00   13.00    --  108.65 104.00  90.00   76
 19  ω    121.00 163.00   1.00   13.00    --  108.65 104.00 120.00   42
 20  ω    108.00 148.00   1.00   13.00    --  108.65  38.00   0.00   40
 21  ω     45.00  76.00   1.00   13.00    --  108.65  38.00   0.00   31
 22  ω    103.00 178.00   1.00   13.00    --  108.65 104.00-120.00   75
 23  ω    101.00 176.00   1.00   13.00    --  108.65 104.00  60.00   75
 24  ω     36.00 106.00   1.00   13.00    --  108.65-104.00-180.00   70
 25  ω    104.00 178.00   1.00   13.00    --  108.65 104.00 -30.00   74
 26  ω    103.00 164.00   1.00   13.00    --  108.65 104.00  30.00   61
 27  ω     90.00 115.00   1.00   13.00    --  108.65-114.00  37.00   25
 28  ω    103.00 161.00   1.00   13.00    --  108.65 104.00   0.00   58
 29  ω     82.00 145.00   1.00   13.00    --  108.65  77.00-180.00   63
 30  ω     69.00 178.00   1.00   13.00    --  108.65  63.00 -90.00  109
 31  ω      4.00 105.00   1.00   13.00    --  108.65-104.00  90.00  101
 32  ω     56.00 113.00   1.00   13.00    --  108.65-104.00 -90.00   57
 33  ω     72.00 156.00   1.00   13.00    --  108.65  77.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1307185000
_diffrn_orient_matrix_UB_12      -0.0118837000
_diffrn_orient_matrix_UB_13      -0.0334140000
_diffrn_orient_matrix_UB_21      -0.0294853000
_diffrn_orient_matrix_UB_22      -0.0924493000
_diffrn_orient_matrix_UB_23      -0.0253858000
_diffrn_orient_matrix_UB_31      -0.0722053000
_diffrn_orient_matrix_UB_32      0.0162435000
_diffrn_orient_matrix_UB_33      -0.1685620000
_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                2452
_reflns_number_total             2774
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.602
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.057
_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)+(0.0686P)²+1.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1301
_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(S1) = Uanis(C18)
Uanis(S3) = Uanis(C14)
Uanis(C15) = Uanis(C17)
Uanis(C16) = Uanis(C18)
Uanis(S1) = Uanis(C19)
3. Others
 Sof(S3)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=1-FVAR(1)
 Sof(S1)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19), C14(H14), C15(H15), C16(H16)
;
_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 0.500000 0.500000 0.500000 0.03207(19) Uani 1 2 d S T P . .
Cl1 Cl 0.67596(9) 0.50914(5) 0.71305(12) 0.0624(3) Uani 1 1 d . . . . .
S2 S 0.34624(10) 0.51431(6) 0.75316(13) 0.0607(3) Uani 1 1 d . . . . .
S3 S 0.0320(17) 0.2632(14) 0.382(2) 0.0622(19) Uani 0.282(4) 1 d . . . A 2
N1 N 0.4511(2) 0.39038(14) 0.5605(3) 0.0354(5) Uani 1 1 d . . . . .
N2 N 0.3316(2) 0.28692(14) 0.6004(3) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.5011(3) 0.31796(17) 0.5226(3) 0.0349(6) Uani 1 1 d . . . . .
C2 C 0.6048(3) 0.3044(2) 0.4674(4) 0.0453(7) Uani 1 1 d . . . . .
H2 H 0.656767 0.347408 0.453535 0.054 Uiso 1 1 calc R . . . .
C3 C 0.6279(3) 0.2244(2) 0.4340(4) 0.0517(8) Uani 1 1 d . . . . .
H3 H 0.696013 0.213646 0.395351 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5514(3) 0.1593(2) 0.4568(4) 0.0486(8) Uani 1 1 d . . . . .
H4 H 0.569986 0.106173 0.433033 0.058 Uiso 1 1 calc R . . . .
C5 C 0.4487(3) 0.17179(18) 0.5137(3) 0.0420(7) Uani 1 1 d . . . . .
H5 H 0.398116 0.128508 0.529730 0.050 Uiso 1 1 calc R . . . .
C6 C 0.4253(3) 0.25272(17) 0.5458(3) 0.0336(6) Uani 1 1 d . . . . .
C7 C 0.3507(3) 0.36977(17) 0.6068(3) 0.0336(6) Uani 1 1 d . . . . .
C8 C 0.2717(3) 0.42836(18) 0.6581(3) 0.0397(7) Uani 1 1 d . . . . .
C9 C 0.1320(3) 0.4250(2) 0.6404(4) 0.0488(8) Uani 1 1 d . . . . .
H9 H 0.073762 0.382935 0.595427 0.059 Uiso 1 1 calc R . . . .
C10 C 0.1004(4) 0.4994(2) 0.7059(5) 0.0632(10) Uani 1 1 d . . . . .
H10 H 0.015336 0.511390 0.705680 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2027(4) 0.5496(2) 0.7669(5) 0.0629(10) Uani 1 1 d . . . . .
H11 H 0.195226 0.599267 0.812489 0.075 Uiso 1 1 calc R . . . .
C12 C 0.2385(3) 0.23896(19) 0.6508(3) 0.0408(7) Uani 1 1 d . . . . .
H12A H 0.209967 0.271428 0.721343 0.049 Uiso 1 1 calc R . . . .
H12B H 0.282814 0.190449 0.703443 0.049 Uiso 1 1 calc R . . . .
C13 C 0.1200(3) 0.21322(19) 0.5229(4) 0.0419(7) Uani 1 1 d . . . . .
C17 C -0.0759(18) 0.1825(13) 0.317(2) 0.0549(14) Uani 0.282(4) 1 d . . . A 2
H17 H -0.141876 0.183259 0.223772 0.066 Uiso 0.282(4) 1 calc R . . A 2
C18 C -0.0578(16) 0.1193(9) 0.411(2) 0.0607(5) Uani 0.282(4) 1 d . . . A 2
H18 H -0.116970 0.077043 0.408745 0.073 Uiso 0.282(4) 1 calc R . . A 2
C19 C 0.070(3) 0.1297(18) 0.514(4) 0.0607(5) Uani 0.282(4) 1 d . . . A 2
H19 H 0.118465 0.086928 0.572298 0.073 Uiso 0.282(4) 1 calc R . . A 2
S1 S 0.03830(18) 0.12417(13) 0.5201(3) 0.0607(5) Uani 0.718(4) 1 d . . . A 1
C14 C 0.055(3) 0.260(2) 0.396(3) 0.0622(19) Uani 0.718(4) 1 d . . . A 1
H14 H 0.081820 0.312071 0.379433 0.075 Uiso 0.718(4) 1 calc R . . A 1
C15 C -0.0559(6) 0.2204(4) 0.2944(7) 0.0549(14) Uani 0.718(4) 1 d . . . A 1
H15 H -0.107366 0.242127 0.202362 0.066 Uiso 0.718(4) 1 calc R . . A 1
C16 C -0.0770(7) 0.1470(5) 0.3489(9) 0.0607(5) Uani 0.718(4) 1 d . . . A 1
H16 H -0.146566 0.112301 0.299148 0.073 Uiso 0.718(4) 1 calc R . . A 1


_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 2.2619(9) 3_666 ?
Cu1 Cl1 2.2620(9) . ?
Cu1 N1 1.993(2) 3_666 ?
Cu1 N1 1.993(2) . ?
S3 C13 1.579(17) . ?
S3 C17 1.72(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.33(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.41(3) . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.41(3) . ?
C15 H15 0.9300 . ?
S1 C16 1.718(9) . ?
C15 C16 1.347(8) . ?
C16 H16 0.9300 . ?
S2 C8 1.711(3) . ?
S2 C11 1.684(4) . ?
N1 C1 1.388(4) . ?
N1 C7 1.326(4) . ?
N2 C6 1.382(4) . ?
N2 C7 1.363(4) . ?
N2 C12 1.460(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.396(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C7 C8 1.456(4) . ?
C8 C9 1.450(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.447(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.336(6) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.494(4) . ?
C13 C19 1.45(3) . ?
C13 S1 1.689(3) . ?
C13 C14 1.39(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl1 180.0 3_666 . ?
N1 Cu1 Cl1 91.59(7) 3_666 3_666 ?
N1 Cu1 Cl1 91.59(7) . . ?
N1 Cu1 Cl1 88.41(7) . 3_666 ?
C18 C17 S3 115.0(14) . . ?
N1 Cu1 Cl1 88.41(7) 3_666 . ?
N1 Cu1 N1 180.00(13) 3_666 . ?
C11 S2 C8 92.05(18) . . ?
C1 N1 Cu1 121.97(19) . . ?
C7 N1 Cu1 129.4(2) . . ?
C7 N1 C1 106.8(2) . . ?
C6 N2 C12 123.9(2) . . ?
C7 N2 C6 107.4(2) . . ?
C7 N2 C12 128.6(3) . . ?
C18 C19 C13 114(2) . . ?
S3 C17 H17 122.5 . . ?
C18 C17 H17 122.5 . . ?
C19 C18 H18 127.4 . . ?
C17 C18 H18 127.4 . . ?
C17 C18 C19 105.2(17) . . ?
C18 C19 H19 122.9 . . ?
C15 C16 S1 112.8(4) . . ?
C16 C15 C14 110.7(15) . . ?
C15 C14 H14 122.9 . . ?
C16 C15 H15 124.6 . . ?
C14 C15 H15 124.6 . . ?
S1 C16 H16 123.6 . . ?
C15 C16 H16 123.6 . . ?
N1 C1 C6 108.4(3) . . ?
C2 C1 N1 130.8(3) . . ?
C2 C1 C6 120.8(3) . . ?
C19 C13 S3 109.1(16) . . ?
C14 C13 C12 126.4(16) . . ?
C19 C13 C12 120.5(13) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.2 . . ?
C14 C13 S1 109.8(16) . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.4(3) . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C1 106.2(2) . . ?
N2 C6 C5 131.6(3) . . ?
C5 C6 C1 122.2(3) . . ?
N1 C7 N2 111.2(3) . . ?
N1 C7 C8 124.1(3) . . ?
N2 C7 C8 124.6(3) . . ?
C7 C8 S2 119.0(2) . . ?
C9 C8 S2 112.3(2) . . ?
C9 C8 C7 128.7(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 C8 107.1(3) . . ?
C10 C9 H9 126.5 . . ?
C9 C10 H10 122.5 . . ?
C11 C10 C9 114.9(4) . . ?
C11 C10 H10 122.5 . . ?
S2 C11 H11 123.2 . . ?
C10 C11 S2 113.5(3) . . ?
C10 C11 H11 123.2 . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
N2 C12 C13 112.4(2) . . ?
H12A C12 H12B 107.9 . . ?
C13 S3 C17 92.9(14) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 S3 130.4(9) . . ?
C12 C13 S1 123.6(3) . . ?
C13 C19 H19 122.9 . . ?
C13 C14 H14 122.9 . . ?
C13 C14 C15 114(3) . . ?
C13 S1 C16 92.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.821
