# 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 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2213926'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cl Cu N5 O4 S2'
_chemical_formula_weight         553.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8582(16)
_cell_length_b                   11.705(2)
_cell_length_c                   25.438(5)
_cell_angle_alpha                92.653(5)
_cell_angle_beta                 98.148(5)
_cell_angle_gamma                98.080(5)
_cell_volume                     2288.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    47550
_cell_measurement_theta_min      1.621
_cell_measurement_theta_max      24.999

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.292
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47550
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7998
_reflns_number_gt                6187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+8.3871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7998
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28613(9) 0.24745(6) 0.62846(2) 0.0393(2) Uani 1 1 d . . . . .
Cu2 Cu 0.75475(9) 0.79125(6) 0.85703(3) 0.0433(2) Uani 1 1 d . . . . .
S1 S 0.01383(19) 0.18522(14) 0.64873(6) 0.0481(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2680(2) 0.56923(13) 0.59168(7) 0.0549(4) Uani 1 1 d . . . . .
S3 S 1.0346(2) 0.85872(15) 0.84531(6) 0.0524(4) Uani 1 1 d . . . . .
S4 S 1.1663(2) 0.88571(16) 0.74483(6) 0.0579(4) Uani 1 1 d . . . . .
S2 S -0.0821(2) 0.16539(17) 0.75447(6) 0.0608(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7692(2) 0.45561(15) 0.87893(9) 0.0719(5) Uani 1 1 d . . . . .
N4 N 0.4132(6) 0.0868(4) 0.63186(16) 0.0375(10) Uani 1 1 d . . . . .
N3 N 0.2330(5) 0.1850(4) 0.55190(16) 0.0357(10) Uani 1 1 d . . . . .
N8 N 0.6403(6) 0.9560(4) 0.86065(17) 0.0402(10) Uani 1 1 d . . . . .
N7 N 0.7259(6) 0.7491(4) 0.78075(18) 0.0429(11) Uani 1 1 d . . . . .
N9 N 0.7887(6) 0.8309(4) 0.93641(17) 0.0406(10) Uani 1 1 d . . . . .
N2 N 0.3391(6) 0.2951(4) 0.70394(17) 0.0393(10) Uani 1 1 d . . . . .
N10 N 0.8493(6) 0.7833(4) 0.74857(17) 0.0435(11) Uani 1 1 d . . . . .
N1 N 0.5227(6) 0.3497(4) 0.62974(19) 0.0439(11) Uani 1 1 d . . . . .
N5 N 0.2280(6) 0.2633(4) 0.74071(18) 0.0460(11) Uani 1 1 d . . . . .
N6 N 0.5155(6) 0.6894(4) 0.8469(2) 0.0486(12) Uani 1 1 d . . . . .
O1 O 0.1908(7) 0.4531(4) 0.5927(3) 0.0907(18) Uani 1 1 d . . . . .
C13 C 0.2740(6) 0.0775(4) 0.54175(19) 0.0326(11) Uani 1 1 d . . . . .
C14 C 0.3702(6) 0.0254(4) 0.58437(19) 0.0328(11) Uani 1 1 d . . . . .
C12 C 0.2296(7) 0.0185(5) 0.49169(19) 0.0358(12) Uani 1 1 d . . . . .
C15 C 0.4175(7) -0.0834(5) 0.5752(2) 0.0382(12) Uani 1 1 d . . . . .
C34 C 0.6632(7) 1.0001(5) 0.9118(2) 0.0371(12) Uani 1 1 d . . . . .
C35 C 0.6099(7) 1.1038(5) 0.9267(2) 0.0455(13) Uani 1 1 d . . . . .
C5 C 0.5949(7) 0.3866(5) 0.6799(2) 0.0469(14) Uani 1 1 d . . . . .
C33 C 0.7423(7) 0.9333(5) 0.9518(2) 0.0384(12) Uani 1 1 d . . . . .
C11 C 0.1419(7) 0.0745(5) 0.4507(2) 0.0438(13) Uani 1 1 d . . . . .
H11 H 0.110232 0.037944 0.416794 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4879(8) 0.3534(5) 0.7206(2) 0.0497(14) Uani 1 1 d . . . . .
H6 H 0.525990 0.373638 0.756538 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5191(8) -0.1271(5) 0.6171(2) 0.0462(14) Uani 1 1 d . . . . .
H18 H 0.552963 -0.199482 0.612741 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7675(7) 0.9748(5) 1.0055(2) 0.0431(13) Uani 1 1 d . . . . .
C25 C 0.4606(8) 0.6541(5) 0.7955(3) 0.0501(15) Uani 1 1 d . . . . .
C20 C 0.5108(8) 0.0429(5) 0.6699(2) 0.0465(14) Uani 1 1 d . . . . .
H20 H 0.543045 0.085545 0.702418 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1492(8) 0.2353(5) 0.5123(2) 0.0462(14) Uani 1 1 d . . . . .
H9 H 0.120009 0.308278 0.518961 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9926(7) 0.8343(5) 0.7773(2) 0.0417(13) Uani 1 1 d . . . . .
C19 C 0.5681(8) -0.0629(5) 0.6643(2) 0.0513(15) Uani 1 1 d . . . . .
H19 H 0.638642 -0.089669 0.692111 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0782(7) 0.2121(5) 0.7166(2) 0.0396(12) Uani 1 1 d . . . . .
C17 C 0.2777(7) -0.0931(5) 0.4842(2) 0.0425(13) Uani 1 1 d . . . . .
H17 H 0.246976 -0.132871 0.450927 0.051 Uiso 1 1 calc R U . . .
O5 O 0.8436(8) 0.5700(5) 0.8816(3) 0.117(3) Uani 1 1 d . . . . .
C38 C 0.5272(8) 1.1624(5) 0.8857(3) 0.0530(15) Uani 1 1 d . . . . .
H38 H 0.488469 1.231859 0.893532 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5819(8) 0.6900(5) 0.7594(2) 0.0491(14) Uani 1 1 d . . . . .
H26 H 0.556327 0.671174 0.722928 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3662(7) -0.1426(5) 0.5238(2) 0.0444(13) Uani 1 1 d . . . . .
H16 H 0.394412 -0.216098 0.517721 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5044(9) 1.1172(6) 0.8349(3) 0.0597(17) Uani 1 1 d . . . . .
H39 H 0.450808 1.155715 0.807578 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8425(8) 0.9069(6) 1.0434(2) 0.0526(15) Uani 1 1 d . . . . .
H31 H 0.861959 0.931964 1.079258 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6099(8) 0.3807(6) 0.5902(3) 0.0549(16) Uani 1 1 d . . . . .
H1 H 0.559941 0.356091 0.555423 0.066 Uiso 1 1 calc R U . . .
C40 C 0.5610(8) 1.0137(6) 0.8238(2) 0.0523(15) Uani 1 1 d . . . . .
H40 H 0.542268 0.983196 0.788689 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7159(8) 1.0839(6) 1.0185(2) 0.0536(16) Uani 1 1 d . . . . .
H36 H 0.735405 1.113016 1.053871 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1036(8) 0.1818(5) 0.4609(2) 0.0486(14) Uani 1 1 d . . . . .
H10 H 0.047183 0.219850 0.433890 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6407(8) 1.1449(6) 0.9814(3) 0.0543(16) Uani 1 1 d . . . . .
H37 H 0.607904 1.215152 0.991191 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8600(9) 0.7695(6) 0.9736(2) 0.0554(16) Uani 1 1 d . . . . .
H29 H 0.893611 0.699836 0.963173 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0255(10) 0.1928(7) 0.8215(2) 0.0665(19) Uani 1 1 d . . . . .
H8A H -0.054760 0.169261 0.845485 0.100 Uiso 1 1 calc R U . . .
H8B H 0.121447 0.150040 0.826815 0.100 Uiso 1 1 calc R U . . .
H8C H 0.067596 0.273993 0.828246 0.100 Uiso 1 1 calc R U . . .
C21 C 0.4125(9) 0.6577(6) 0.8821(3) 0.0666(19) Uani 1 1 d . . . . .
H21 H 0.449440 0.682221 0.917705 0.080 Uiso 1 1 calc R U . . .
O2 O 0.3949(11) 0.5836(7) 0.5594(4) 0.151(4) Uani 1 1 d . . . . .
C24 C 0.3015(9) 0.5869(6) 0.7789(3) 0.0678(19) Uani 1 1 d . . . . .
H24 H 0.265135 0.564225 0.743061 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7705(9) 0.4473(7) 0.5987(3) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.828363 0.467645 0.570316 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8869(9) 0.8041(6) 1.0277(2) 0.0582(17) Uani 1 1 d . . . . .
H30 H 0.934682 0.757439 1.052651 0.070 Uiso 1 1 calc R U . . .
C28 C 1.0790(10) 0.8527(7) 0.6757(3) 0.075(2) Uani 1 1 d . . . . .
H28A H 1.166138 0.878034 0.654202 0.113 Uiso 1 1 calc R U . . .
H28B H 1.043917 0.770718 0.669287 0.113 Uiso 1 1 calc R U . . .
H28C H 0.980163 0.891655 0.666807 0.113 Uiso 1 1 calc R U . . .
C4 C 0.7565(9) 0.4541(6) 0.6912(3) 0.0665(19) Uani 1 1 d . . . . .
H4 H 0.804502 0.478988 0.726091 0.080 Uiso 1 1 calc R U . . .
O8 O 0.8720(12) 0.3879(7) 0.9072(4) 0.150(3) Uani 1 1 d . . . . .
C3 C 0.8440(9) 0.4834(7) 0.6498(3) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.953578 0.527798 0.656462 0.090 Uiso 1 1 calc R U . . .
C23 C 0.1972(10) 0.5538(8) 0.8167(4) 0.087(3) Uani 1 1 d . . . . .
H23 H 0.090180 0.507352 0.806915 0.104 Uiso 1 1 calc R U . . .
O3 O 0.3540(16) 0.5996(7) 0.6425(4) 0.190(5) Uani 1 1 d . . . . .
C22 C 0.2545(10) 0.5908(8) 0.8684(4) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.185951 0.570337 0.894465 0.104 Uiso 1 1 calc R U . . .
O6 O 0.6018(13) 0.4414(7) 0.8851(7) 0.256(8) Uani 1 1 d . . . . .
O7 O 0.7653(18) 0.4105(10) 0.8269(4) 0.222(6) Uani 1 1 d . . . . .
O4 O 0.1477(9) 0.6426(6) 0.5800(4) 0.132(3) Uani 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 N2 1.944(4) . ?
Cu1 N3 2.013(4) . ?
Cu1 N1 2.060(5) . ?
Cu1 N4 2.250(4) . ?
Cu1 S1 2.2988(17) . ?
Cu2 N7 1.954(5) . ?
Cu2 N9 2.022(4) . ?
Cu2 N6 2.056(5) . ?
Cu2 N8 2.243(5) . ?
Cu2 S3 2.2953(18) . ?
S1 C7 1.729(5) . ?
Cl1 O4 1.375(6) . ?
Cl1 O2 1.376(6) . ?
Cl1 O3 1.377(8) . ?
Cl1 O1 1.411(5) . ?
S3 C27 1.716(5) . ?
S4 C27 1.745(6) . ?
S4 C28 1.797(7) . ?
S2 C7 1.737(6) . ?
S2 C8 1.786(7) . ?
Cl2 O6 1.336(8) . ?
Cl2 O8 1.366(7) . ?
Cl2 O5 1.379(6) . ?
Cl2 O7 1.398(10) . ?
N4 C20 1.316(7) . ?
N4 C14 1.351(6) . ?
N3 C9 1.331(7) . ?
N3 C13 1.364(6) . ?
N8 C40 1.317(7) . ?
N8 C34 1.356(7) . ?
N7 C26 1.275(7) . ?
N7 N10 1.384(7) . ?
N9 C29 1.324(7) . ?
N9 C33 1.358(7) . ?
N2 C6 1.273(7) . ?
N2 N5 1.396(6) . ?
N10 C27 1.303(7) . ?
N1 C1 1.331(8) . ?
N1 C5 1.347(7) . ?
N5 C7 1.298(7) . ?
N6 C21 1.323(8) . ?
N6 C25 1.344(8) . ?
C13 C12 1.395(7) . ?
C13 C14 1.441(7) . ?
C14 C15 1.395(7) . ?
C12 C11 1.406(8) . ?
C12 C17 1.421(8) . ?
C15 C18 1.399(8) . ?
C15 C16 1.428(8) . ?
C34 C35 1.391(8) . ?
C34 C33 1.437(7) . ?
C35 C38 1.407(8) . ?
C35 C37 1.427(8) . ?
C5 C4 1.383(9) . ?
C5 C6 1.455(9) . ?
C33 C32 1.405(7) . ?
C11 C10 1.355(8) . ?
C18 C19 1.363(8) . ?
C32 C31 1.396(8) . ?
C32 C36 1.433(9) . ?
C25 C24 1.380(9) . ?
C25 C26 1.449(9) . ?
C20 C19 1.385(8) . ?
C9 C10 1.398(8) . ?
C17 C16 1.344(8) . ?
C38 C39 1.351(9) . ?
C39 C40 1.379(9) . ?
C31 C30 1.357(9) . ?
C1 C2 1.370(10) . ?
C36 C37 1.332(9) . ?
C29 C30 1.394(9) . ?
C21 C22 1.362(11) . ?
C24 C23 1.384(11) . ?
C2 C3 1.367(11) . ?
C4 C3 1.368(11) . ?
C23 C22 1.359(12) . ?

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
N2 Cu1 N3 175.38(18) . . ?
N2 Cu1 N1 80.32(19) . . ?
N3 Cu1 N1 101.53(18) . . ?
N2 Cu1 N4 97.19(17) . . ?
N3 Cu1 N4 78.59(16) . . ?
N1 Cu1 N4 91.22(17) . . ?
N2 Cu1 S1 83.50(14) . . ?
N3 Cu1 S1 95.58(13) . . ?
N1 Cu1 S1 159.52(14) . . ?
N4 Cu1 S1 103.24(12) . . ?
N7 Cu2 N9 178.27(19) . . ?
N7 Cu2 N6 79.8(2) . . ?
N9 Cu2 N6 100.3(2) . . ?
N7 Cu2 N8 103.15(18) . . ?
N9 Cu2 N8 78.58(17) . . ?
N6 Cu2 N8 93.14(18) . . ?
N7 Cu2 S3 83.24(15) . . ?
N9 Cu2 S3 96.27(14) . . ?
N6 Cu2 S3 159.77(15) . . ?
N8 Cu2 S3 101.45(13) . . ?
C7 S1 Cu1 93.8(2) . . ?
O4 Cl1 O2 111.3(5) . . ?
O4 Cl1 O3 108.4(6) . . ?
O2 Cl1 O3 105.1(7) . . ?
O4 Cl1 O1 112.7(4) . . ?
O2 Cl1 O1 113.5(4) . . ?
O3 Cl1 O1 105.2(5) . . ?
C27 S3 Cu2 94.0(2) . . ?
C27 S4 C28 103.1(3) . . ?
C7 S2 C8 103.9(3) . . ?
O6 Cl2 O8 116.6(7) . . ?
O6 Cl2 O5 113.3(5) . . ?
O8 Cl2 O5 113.0(5) . . ?
O6 Cl2 O7 103.4(9) . . ?
O8 Cl2 O7 101.5(7) . . ?
O5 Cl2 O7 107.3(7) . . ?
C20 N4 C14 117.6(5) . . ?
C20 N4 Cu1 133.2(4) . . ?
C14 N4 Cu1 109.1(3) . . ?
C9 N3 C13 118.4(5) . . ?
C9 N3 Cu1 125.4(4) . . ?
C13 N3 Cu1 115.9(3) . . ?
C40 N8 C34 117.9(5) . . ?
C40 N8 Cu2 132.6(4) . . ?
C34 N8 Cu2 109.5(3) . . ?
C26 N7 N10 118.6(5) . . ?
C26 N7 Cu2 117.5(4) . . ?
N10 N7 Cu2 123.9(3) . . ?
C29 N9 C33 118.1(5) . . ?
C29 N9 Cu2 125.9(4) . . ?
C33 N9 Cu2 115.9(3) . . ?
C6 N2 N5 118.9(5) . . ?
C6 N2 Cu1 117.3(4) . . ?
N5 N2 Cu1 123.7(3) . . ?
C27 N10 N7 110.3(4) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Cu1 130.5(4) . . ?
C5 N1 Cu1 111.0(4) . . ?
C7 N5 N2 110.6(4) . . ?
C21 N6 C25 118.2(6) . . ?
C21 N6 Cu2 130.1(5) . . ?
C25 N6 Cu2 111.7(4) . . ?
N3 C13 C12 122.3(5) . . ?
N3 C13 C14 118.1(4) . . ?
C12 C13 C14 119.5(5) . . ?
N4 C14 C15 122.8(5) . . ?
N4 C14 C13 117.4(4) . . ?
C15 C14 C13 119.8(5) . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 C17 119.0(5) . . ?
C11 C12 C17 123.3(5) . . ?
C14 C15 C18 117.4(5) . . ?
C14 C15 C16 119.2(5) . . ?
C18 C15 C16 123.4(5) . . ?
N8 C34 C35 123.0(5) . . ?
N8 C34 C33 117.2(5) . . ?
C35 C34 C33 119.8(5) . . ?
C34 C35 C38 116.8(5) . . ?
C34 C35 C37 119.5(5) . . ?
C38 C35 C37 123.7(6) . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 123.1(6) . . ?
N9 C33 C32 122.1(5) . . ?
N9 C33 C34 118.6(5) . . ?
C32 C33 C34 119.4(5) . . ?
C10 C11 C12 119.7(5) . . ?
N2 C6 C5 116.0(5) . . ?
C19 C18 C15 119.7(5) . . ?
C31 C32 C33 117.8(5) . . ?
C31 C32 C36 123.5(5) . . ?
C33 C32 C36 118.7(5) . . ?
N6 C25 C24 122.0(6) . . ?
N6 C25 C26 115.0(5) . . ?
C24 C25 C26 122.9(6) . . ?
N4 C20 C19 123.8(5) . . ?
N3 C9 C10 122.2(5) . . ?
N10 C27 S3 127.7(5) . . ?
N10 C27 S4 118.2(4) . . ?
S3 C27 S4 114.1(3) . . ?
C18 C19 C20 118.6(5) . . ?
N5 C7 S1 127.3(4) . . ?
N5 C7 S2 118.8(4) . . ?
S1 C7 S2 113.9(3) . . ?
C16 C17 C12 121.8(5) . . ?
C39 C38 C35 119.6(6) . . ?
N7 C26 C25 115.8(6) . . ?
C17 C16 C15 120.7(5) . . ?
C38 C39 C40 119.8(6) . . ?
C30 C31 C32 119.7(6) . . ?
N1 C1 C2 122.5(7) . . ?
N8 C40 C39 122.9(6) . . ?
C37 C36 C32 121.7(6) . . ?
C11 C10 C9 119.7(5) . . ?
C36 C37 C35 120.9(6) . . ?
N9 C29 C30 123.1(6) . . ?
N6 C21 C22 122.8(8) . . ?
C25 C24 C23 118.6(8) . . ?
C3 C2 C1 118.8(7) . . ?
C31 C30 C29 119.1(6) . . ?
C3 C4 C5 118.4(7) . . ?
C2 C3 C4 120.0(7) . . ?
C22 C23 C24 118.6(7) . . ?
C23 C22 C21 119.9(8) . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2213927'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Cl Cu N6 O4 S2'
_chemical_formula_weight         608.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.728(12)
_cell_length_b                   11.627(14)
_cell_length_c                   12.805(15)
_cell_angle_alpha                77.374(13)
_cell_angle_beta                 69.379(12)
_cell_angle_gamma                84.417(13)
_cell_volume                     1322(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    36653
_cell_measurement_theta_min      2.236
_cell_measurement_theta_max      27.792

_exptl_crystal_description       needls
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36653
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_av_R_equivalents  0.1890
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6119
_reflns_number_gt                2950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0082(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6119
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.03843(7) 0.39483(6) 0.69043(5) 0.0366(2) Uani 1 1 d . . . . .
S1 S 0.17614(16) 0.56175(13) 0.62486(11) 0.0439(4) Uani 1 1 d . . . . .
Cl1 Cl 0.49496(17) 0.22748(13) 1.08883(12) 0.0494(4) Uani 1 1 d . . . . .
S2 S 0.41190(16) 0.62191(13) 0.40549(12) 0.0473(4) Uani 1 1 d . . . . .
N3 N -0.0632(5) 0.4150(4) 0.8509(3) 0.0362(10) Uani 1 1 d . . . . .
N5 N 0.2416(5) 0.4389(4) 0.4524(3) 0.0419(11) Uani 1 1 d . . . . .
C8 C 0.2694(6) 0.5273(5) 0.4917(4) 0.0394(13) Uani 1 1 d . . . . .
N2 N 0.1252(5) 0.3729(4) 0.5333(3) 0.0382(11) Uani 1 1 d . . . . .
O2 O 0.4786(6) 0.2636(5) 0.9808(4) 0.0990(19) Uani 1 1 d . . . . .
O3 O 0.4537(5) 0.3261(4) 1.1466(4) 0.0880(16) Uani 1 1 d . . . . .
O4 O 0.6474(5) 0.1991(4) 1.0717(4) 0.0814(15) Uani 1 1 d . . . . .
N4 N 0.1550(5) 0.2586(4) 0.7810(3) 0.0403(11) Uani 1 1 d . . . . .
C20 C -0.2407(6) 0.5011(5) 1.0006(4) 0.0421(14) Uani 1 1 d . . . . .
H20 H -0.316334 0.556062 1.021418 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0966(6) 0.2552(5) 0.8945(4) 0.0383(13) Uani 1 1 d . . . . .
N1 N -0.0966(5) 0.2689(4) 0.6930(3) 0.0359(10) Uani 1 1 d . . . . .
C5 C -0.0484(6) 0.2255(5) 0.5955(4) 0.0366(12) Uani 1 1 d . . . . .
C15 C -0.0191(5) 0.3407(4) 0.9321(4) 0.0333(12) Uani 1 1 d . . . . .
C16 C -0.0810(6) 0.3435(5) 1.0487(4) 0.0387(13) Uani 1 1 d . . . . .
C10 C 0.2589(7) 0.1787(5) 0.7445(5) 0.0513(16) Uani 1 1 d . . . . .
H10 H 0.299774 0.180261 0.666764 0.062 Uiso 1 1 calc R U . . .
C1 C -0.2110(6) 0.2201(5) 0.7787(4) 0.0436(14) Uani 1 1 d . . . . .
H1 H -0.244782 0.251543 0.844382 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0795(6) 0.2872(5) 0.5043(4) 0.0374(13) Uani 1 1 d . . . . .
C7 C 0.1480(6) 0.2484(5) 0.3932(4) 0.0441(14) Uani 1 1 d . . . . .
H7A H 0.094436 0.183729 0.392256 0.066 Uiso 1 1 calc R U . . .
H7B H 0.145435 0.312731 0.332394 0.066 Uiso 1 1 calc R U . . .
H7C H 0.248063 0.223791 0.383488 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1424(7) 0.1740(5) 0.9755(5) 0.0492(15) Uani 1 1 d . . . . .
C3 C -0.2340(7) 0.0792(5) 0.6770(5) 0.0514(15) Uani 1 1 d . . . . .
H3 H -0.279590 0.015332 0.671217 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1945(6) 0.4270(5) 1.0816(5) 0.0432(14) Uani 1 1 d . . . . .
H19 H -0.237857 0.431962 1.157864 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1136(6) 0.1316(5) 0.5850(5) 0.0478(15) Uani 1 1 d . . . . .
H4 H -0.078810 0.102608 0.517909 0.057 Uiso 1 1 calc R U . . .
O1 O 0.4088(7) 0.1329(5) 1.1547(6) 0.128(2) Uani 1 1 d . . . . .
C21 C -0.1722(6) 0.4928(5) 0.8859(4) 0.0408(13) Uani 1 1 d . . . . .
H21 H -0.203845 0.543758 0.831610 0.049 Uiso 1 1 calc R U . . .
C17 C -0.0300(7) 0.2599(6) 1.1280(5) 0.0557(17) Uani 1 1 d . . . . .
H17 H -0.071062 0.261373 1.205171 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4851(6) 0.5623(5) 0.2779(5) 0.0551(16) Uani 1 1 d . . . . .
H9A H 0.565518 0.609155 0.224242 0.083 Uiso 1 1 calc R U . . .
H9B H 0.519106 0.482673 0.296055 0.083 Uiso 1 1 calc R U . . .
H9C H 0.409743 0.563366 0.245453 0.083 Uiso 1 1 calc R U . . .
C2 C -0.2835(6) 0.1234(5) 0.7752(5) 0.0465(14) Uani 1 1 d . . . . .
H2 H -0.362495 0.090269 0.837344 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3086(7) 0.0929(6) 0.8186(6) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.380458 0.037858 0.790419 0.081 Uiso 1 1 calc R U . . .
N6 N 0.2788(10) -0.0137(8) 0.5634(7) 0.114(3) Uani 1 1 d . . . . .
C18 C 0.0762(8) 0.1791(6) 1.0934(5) 0.0627(18) Uani 1 1 d . . . . .
H18 H 0.106794 0.125826 1.147002 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2505(7) 0.0903(6) 0.9336(6) 0.0639(19) Uani 1 1 d . . . . .
H12 H 0.282774 0.033221 0.983600 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3445(11) -0.0909(8) 0.5904(7) 0.078(2) Uani 1 1 d . . . . .
C22 C 0.4268(10) -0.1888(7) 0.6263(7) 0.101(3) Uani 1 1 d . . . . .
H03A H 0.405042 -0.199921 0.707005 0.151 Uiso 1 1 calc R U . . .
H03B H 0.529772 -0.174695 0.587787 0.151 Uiso 1 1 calc R U . . .
H03C H 0.401606 -0.258218 0.608549 0.151 Uiso 1 1 calc R U . . .


_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 N2 1.953(5) . ?
Cu1 N3 1.997(4) . ?
Cu1 N1 2.047(5) . ?
Cu1 N4 2.217(5) . ?
Cu1 S1 2.295(3) . ?
S1 C8 1.741(6) . ?
Cl1 O1 1.378(5) . ?
Cl1 O2 1.416(5) . ?
Cl1 O4 1.436(5) . ?
Cl1 O3 1.447(5) . ?
S2 C8 1.744(6) . ?
S2 C9 1.798(6) . ?
N3 C21 1.341(6) . ?
N3 C15 1.364(6) . ?
N5 C8 1.326(7) . ?
N5 N2 1.393(6) . ?
N2 C6 1.300(6) . ?
N4 C10 1.333(7) . ?
N4 C14 1.355(6) . ?
C20 C19 1.372(7) . ?
C20 C21 1.404(7) . ?
C20 H20 0.9300 . ?
C14 C13 1.408(7) . ?
C14 C15 1.448(7) . ?
N1 C1 1.325(6) . ?
N1 C5 1.361(6) . ?
C5 C4 1.368(7) . ?
C5 C6 1.487(7) . ?
C15 C16 1.406(7) . ?
C16 C19 1.408(7) . ?
C16 C17 1.433(7) . ?
C10 C11 1.395(8) . ?
C10 H10 0.9300 . ?
C1 C2 1.400(7) . ?
C1 H1 0.9300 . ?
C6 C7 1.492(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 C12 1.405(8) . ?
C13 C18 1.429(8) . ?
C3 C2 1.374(7) . ?
C3 C4 1.408(8) . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C17 C18 1.348(8) . ?
C17 H17 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 H2 0.9300 . ?
C11 C12 1.373(8) . ?
C11 H11 0.9300 . ?
N6 C23 1.114(10) . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C23 C22 1.415(11) . ?
C22 H03A 0.9600 . ?
C22 H03B 0.9600 . ?
C22 H03C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 176.20(17) . . ?
N2 Cu1 N1 80.02(17) . . ?
N3 Cu1 N1 96.78(17) . . ?
N2 Cu1 N4 102.78(17) . . ?
N3 Cu1 N4 79.16(17) . . ?
N1 Cu1 N4 89.96(18) . . ?
N2 Cu1 S1 84.30(14) . . ?
N3 Cu1 S1 98.29(13) . . ?
N1 Cu1 S1 158.80(13) . . ?
N4 Cu1 S1 107.45(15) . . ?
C8 S1 Cu1 93.8(2) . . ?
O1 Cl1 O2 112.3(4) . . ?
O1 Cl1 O4 110.7(4) . . ?
O2 Cl1 O4 108.2(3) . . ?
O1 Cl1 O3 109.2(4) . . ?
O2 Cl1 O3 108.1(3) . . ?
O4 Cl1 O3 108.2(3) . . ?
C8 S2 C9 103.1(3) . . ?
C21 N3 C15 117.4(4) . . ?
C21 N3 Cu1 126.1(4) . . ?
C15 N3 Cu1 116.5(3) . . ?
C8 N5 N2 111.0(4) . . ?
N5 C8 S1 126.5(4) . . ?
N5 C8 S2 119.3(4) . . ?
S1 C8 S2 114.2(3) . . ?
C6 N2 N5 118.0(4) . . ?
C6 N2 Cu1 118.7(4) . . ?
N5 N2 Cu1 123.2(3) . . ?
C10 N4 C14 118.1(5) . . ?
C10 N4 Cu1 131.8(4) . . ?
C14 N4 Cu1 109.9(3) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N4 C14 C13 123.5(5) . . ?
N4 C14 C15 116.9(5) . . ?
C13 C14 C15 119.5(5) . . ?
C1 N1 C5 118.9(5) . . ?
C1 N1 Cu1 128.4(4) . . ?
C5 N1 Cu1 112.3(3) . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.9(5) . . ?
N3 C15 C16 123.2(5) . . ?
N3 C15 C14 117.4(4) . . ?
C16 C15 C14 119.4(5) . . ?
C15 C16 C19 117.5(5) . . ?
C15 C16 C17 119.1(5) . . ?
C19 C16 C17 123.3(5) . . ?
N4 C10 C11 122.5(6) . . ?
N4 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N2 C6 C5 113.5(4) . . ?
N2 C6 C7 125.2(5) . . ?
C5 C6 C7 121.3(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C13 C14 116.5(5) . . ?
C12 C13 C18 124.1(6) . . ?
C14 C13 C18 119.4(5) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C20 C19 C16 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C16 C19 H19 120.2 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N3 C21 C20 123.2(5) . . ?
N3 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C17 C18 C13 120.9(6) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N6 C23 C22 179.2(11) . . ?
C23 C22 H03A 109.5 . . ?
C23 C22 H03B 109.5 . . ?
H03A C22 H03B 109.5 . . ?
C23 C22 H03C 109.5 . . ?
H03A C22 H03C 109.5 . . ?
H03B C22 H03C 109.5 . . ?

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
N2 N5 C8 S1 -0.5(7) . . . . ?
N2 N5 C8 S2 179.6(3) . . . . ?
Cu1 S1 C8 N5 7.1(5) . . . . ?
Cu1 S1 C8 S2 -173.0(3) . . . . ?
C9 S2 C8 N5 -0.7(5) . . . . ?
C9 S2 C8 S1 179.4(3) . . . . ?
C8 N5 N2 C6 175.9(4) . . . . ?
C8 N5 N2 Cu1 -9.0(6) . . . . ?
C10 N4 C14 C13 1.7(8) . . . . ?
Cu1 N4 C14 C13 177.0(4) . . . . ?
C10 N4 C14 C15 -178.2(5) . . . . ?
Cu1 N4 C14 C15 -3.0(6) . . . . ?
C1 N1 C5 C4 -1.3(8) . . . . ?
Cu1 N1 C5 C4 172.6(4) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
Cu1 N1 C5 C6 -6.7(5) . . . . ?
C21 N3 C15 C16 -0.8(7) . . . . ?
Cu1 N3 C15 C16 -179.5(4) . . . . ?
C21 N3 C15 C14 178.9(5) . . . . ?
Cu1 N3 C15 C14 0.2(6) . . . . ?
N4 C14 C15 N3 2.1(7) . . . . ?
C13 C14 C15 N3 -177.9(5) . . . . ?
N4 C14 C15 C16 -178.2(4) . . . . ?
C13 C14 C15 C16 1.8(8) . . . . ?
N3 C15 C16 C19 0.4(8) . . . . ?
C14 C15 C16 C19 -179.2(5) . . . . ?
N3 C15 C16 C17 178.4(5) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C14 N4 C10 C11 0.0(8) . . . . ?
Cu1 N4 C10 C11 -173.9(4) . . . . ?
C5 N1 C1 C2 1.6(8) . . . . ?
Cu1 N1 C1 C2 -171.2(4) . . . . ?
N5 N2 C6 C5 -177.9(4) . . . . ?
Cu1 N2 C6 C5 6.8(6) . . . . ?
N5 N2 C6 C7 4.1(8) . . . . ?
Cu1 N2 C6 C7 -171.1(4) . . . . ?
N1 C5 C6 N2 0.3(7) . . . . ?
C4 C5 C6 N2 -178.9(5) . . . . ?
N1 C5 C6 C7 178.4(5) . . . . ?
C4 C5 C6 C7 -0.9(8) . . . . ?
N4 C14 C13 C12 -2.7(9) . . . . ?
C15 C14 C13 C12 177.3(5) . . . . ?
N4 C14 C13 C18 178.7(5) . . . . ?
C15 C14 C13 C18 -1.4(8) . . . . ?
C21 C20 C19 C16 -0.8(8) . . . . ?
C15 C16 C19 C20 0.4(8) . . . . ?
C17 C16 C19 C20 -177.5(5) . . . . ?
N1 C5 C4 C3 0.5(8) . . . . ?
C6 C5 C4 C3 179.7(5) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C15 N3 C21 C20 0.4(8) . . . . ?
Cu1 N3 C21 C20 178.9(4) . . . . ?
C19 C20 C21 N3 0.4(8) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C19 C16 C17 C18 178.1(6) . . . . ?
C4 C3 C2 C1 0.3(9) . . . . ?
N1 C1 C2 C3 -1.1(9) . . . . ?
N4 C10 C11 C12 -0.8(10) . . . . ?
C16 C17 C18 C13 0.2(10) . . . . ?
C12 C13 C18 C17 -178.1(6) . . . . ?
C14 C13 C18 C17 0.4(10) . . . . ?
C10 C11 C12 C13 -0.2(10) . . . . ?
C14 C13 C12 C11 1.8(9) . . . . ?
C18 C13 C12 C11 -179.6(6) . . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2213932'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 Cu N6 S2, Cl O4'
_chemical_formula_sum            'C23 H17 Cl Cu N6 O4 S2'
_chemical_formula_weight         604.54
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6470(5)
_cell_length_b                   11.4872(6)
_cell_length_c                   12.3607(6)
_cell_angle_alpha                98.975(2)
_cell_angle_beta                 99.686(2)
_cell_angle_gamma                109.761(2)
_cell_volume                     1236.82(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39818
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.578
_cell_measurement_theta_min      1.935
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.204
_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            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needls
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.578
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4887
_reflns_number_total             6221
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.028
_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)+(0.0539P)²+0.5525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C12(H12), C7(H7), C4(H4), C3(H3), C13(H13), C2(H2), C23(H23),
 C14(H14), C19(H19), C20(H20), C22(H22), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.07569(3) 0.78288(3) 0.24809(2) 0.04830(10) Uani 1 1 d . . . . .
S1 S -0.15628(7) 0.79619(7) 0.19983(6) 0.06032(18) Uani 1 1 d . . . . .
S2 S -0.44012(7) 0.62459(7) 0.23274(6) 0.06230(18) Uani 1 1 d . . . . .
Cl1 Cl 0.03883(8) 0.28859(7) 0.30853(7) 0.06844(19) Uani 1 1 d . . . . .
N1 N 0.27760(19) 0.79604(17) 0.38275(15) 0.0417(4) Uani 1 1 d . . . . .
N3 N 0.1640(2) 0.9008(2) 0.15445(19) 0.0547(5) Uani 1 1 d . . . . .
N2 N -0.0209(2) 0.67610(18) 0.34230(16) 0.0458(4) Uani 1 1 d . . . . .
C10 C -0.2437(2) 0.6763(2) 0.26252(19) 0.0463(5) Uani 1 1 d . . . . .
N5 N -0.1770(2) 0.62260(19) 0.32738(17) 0.0496(4) Uani 1 1 d . . . . .
N4 N 0.1474(2) 0.66136(19) 0.14024(16) 0.0478(4) Uani 1 1 d . . . . .
N6 N 0.4667(2) 0.7296(2) 0.5419(2) 0.0620(6) Uani 1 1 d . . . . .
C9 C 0.0599(2) 0.6527(2) 0.4222(2) 0.0491(5) Uani 1 1 d . . . . .
H9 H 0.015540 0.599602 0.466632 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4315(2) 0.8498(2) 0.40123(18) 0.0435(5) Uani 1 1 d . . . . .
C8 C 0.2232(2) 0.7115(2) 0.44175(19) 0.0463(5) Uani 1 1 d . . . . .
C5 C 0.5258(3) 0.8154(2) 0.4812(2) 0.0497(5) Uani 1 1 d . . . . .
C1 C 0.4999(3) 0.9414(2) 0.3433(2) 0.0505(5) Uani 1 1 d . . . . .
H1 H 0.440021 0.966318 0.291846 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2124(2) 0.7228(3) 0.06703(19) 0.0506(5) Uani 1 1 d . . . . .
C12 C 0.1368(3) 0.5423(3) 0.1355(2) 0.0583(6) Uani 1 1 d . . . . .
H12 H 0.091126 0.499277 0.185812 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3190(3) 0.6801(3) 0.5220(2) 0.0584(6) Uani 1 1 d . . . . .
H7 H 0.274924 0.621656 0.562486 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2192(3) 0.8498(3) 0.0734(2) 0.0542(6) Uani 1 1 d . . . . .
C15 C 0.2705(3) 0.6655(3) -0.0145(2) 0.0682(8) Uani 1 1 d . . . . .
C4 C 0.6853(3) 0.8710(3) 0.4982(2) 0.0612(6) Uani 1 1 d . . . . .
H4 H 0.747875 0.847846 0.549191 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7464(3) 0.9583(3) 0.4398(2) 0.0627(7) Uani 1 1 d . . . . .
H3 H 0.851189 0.994826 0.451407 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1918(4) 0.4798(3) 0.0575(3) 0.0757(9) Uani 1 1 d . . . . .
H13 H 0.182825 0.396348 0.056229 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6546(3) 0.9940(3) 0.3627(2) 0.0586(6) Uani 1 1 d . . . . .
H2 H 0.699021 1.054302 0.324008 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1632(4) 1.0166(3) 0.1591(3) 0.0762(9) Uani 1 1 d . . . . .
H23 H 0.124589 1.051513 0.214249 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2802(3) 0.9175(3) -0.0039(2) 0.0744(9) Uani 1 1 d . . . . .
O4 O 0.0515(4) 0.2645(3) 0.1961(3) 0.1194(10) Uani 1 1 d . . . . .
C14 C 0.2575(4) 0.5400(4) -0.0152(3) 0.0810(10) Uani 1 1 d . . . . .
H14 H 0.295005 0.498478 -0.066818 0.097 Uiso 1 1 calc R U . . .
C19 C 0.3388(4) 0.8563(5) -0.0852(3) 0.0935(12) Uani 1 1 d . . . . .
H19 H 0.380541 0.899889 -0.136540 0.112 Uiso 1 1 calc R U . . .
O2 O -0.0730(5) 0.3408(4) 0.3154(3) 0.1550(16) Uani 1 1 d . . . . .
C11 C -0.4889(3) 0.5100(3) 0.3177(3) 0.0795(9) Uani 1 1 d . . . . .
H11A H -0.597002 0.474843 0.307473 0.119 Uiso 1 1 calc R U . . .
H11B H -0.453663 0.443270 0.295402 0.119 Uiso 1 1 calc R U . . .
H11C H -0.442047 0.550841 0.395680 0.119 Uiso 1 1 calc R U . . .
O1 O 0.0011(4) 0.1797(3) 0.3498(4) 0.1378(13) Uani 1 1 d . . . . .
C20 C 0.3350(4) 0.7380(5) -0.0890(3) 0.0950(12) Uani 1 1 d . . . . .
H20 H 0.375781 0.702401 -0.142076 0.114 Uiso 1 1 calc R U . . .
C22 C 0.2194(4) 1.0876(4) 0.0828(4) 0.0979(13) Uani 1 1 d . . . . .
H22 H 0.216641 1.168322 0.086840 0.117 Uiso 1 1 calc R U . . .
C21 C 0.2773(4) 1.0389(4) 0.0038(3) 0.0950(13) Uani 1 1 d . . . . .
H21 H 0.315728 1.086628 -0.046207 0.114 Uiso 1 1 calc R U . . .
O3 O 0.1704(4) 0.3792(4) 0.3774(3) 0.1765(19) Uani 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 S1 2.2798(7) . ?
Cu1 N1 2.2845(17) . ?
Cu1 N3 1.9854(19) . ?
Cu1 N2 1.9409(18) . ?
Cu1 N4 2.1421(19) . ?
S1 C10 1.725(2) . ?
S2 C10 1.736(2) . ?
S2 C11 1.799(3) . ?
Cl1 O4 1.409(3) . ?
Cl1 O2 1.409(3) . ?
Cl1 O1 1.382(3) . ?
Cl1 O3 1.373(3) . ?
N1 C6 1.364(3) . ?
N1 C8 1.325(3) . ?
N3 C17 1.355(3) . ?
N3 C23 1.326(3) . ?
N2 N5 1.387(2) . ?
N2 C9 1.273(3) . ?
C10 N5 1.299(3) . ?
N4 C16 1.342(3) . ?
N4 C12 1.328(3) . ?
N6 C5 1.362(3) . ?
N6 C7 1.305(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.448(3) . ?
C6 C5 1.422(3) . ?
C6 C1 1.407(3) . ?
C8 C7 1.413(3) . ?
C5 C4 1.415(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(3) . ?
C16 C17 1.426(4) . ?
C16 C15 1.412(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C7 H7 0.9300 . ?
C17 C18 1.406(3) . ?
C15 C14 1.403(5) . ?
C15 C20 1.418(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.358(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.394(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.333(5) . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.401(4) . ?
C18 C19 1.437(5) . ?
C18 C21 1.394(5) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.340(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.343(6) . ?
C21 H21 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
S1 Cu1 N1 150.18(5) . . ?
N3 Cu1 S1 92.85(6) . . ?
N3 Cu1 N1 105.09(7) . . ?
N3 Cu1 N4 80.76(8) . . ?
N2 Cu1 S1 83.16(6) . . ?
N2 Cu1 N1 77.46(7) . . ?
N2 Cu1 N3 175.14(8) . . ?
N2 Cu1 N4 103.70(8) . . ?
N4 Cu1 S1 122.03(5) . . ?
N4 Cu1 N1 84.85(7) . . ?
C10 S1 Cu1 94.03(8) . . ?
C10 S2 C11 102.50(13) . . ?
O4 Cl1 O2 109.5(2) . . ?
O1 Cl1 O4 112.2(2) . . ?
O1 Cl1 O2 108.9(2) . . ?
O3 Cl1 O4 111.2(2) . . ?
O3 Cl1 O2 105.2(3) . . ?
O3 Cl1 O1 109.6(3) . . ?
C6 N1 Cu1 135.62(14) . . ?
C8 N1 Cu1 106.41(13) . . ?
C8 N1 C6 116.71(18) . . ?
C17 N3 Cu1 114.04(17) . . ?
C23 N3 Cu1 126.6(2) . . ?
C23 N3 C17 119.2(2) . . ?
N5 N2 Cu1 123.02(14) . . ?
C9 N2 Cu1 119.86(15) . . ?
C9 N2 N5 117.12(18) . . ?
S1 C10 S2 115.00(13) . . ?
N5 C10 S1 126.35(17) . . ?
N5 C10 S2 118.64(18) . . ?
C10 N5 N2 110.68(18) . . ?
C16 N4 Cu1 109.96(16) . . ?
C12 N4 Cu1 131.21(18) . . ?
C12 N4 C16 118.8(2) . . ?
C7 N6 C5 116.4(2) . . ?
N2 C9 H9 121.0 . . ?
N2 C9 C8 118.0(2) . . ?
C8 C9 H9 121.0 . . ?
N1 C6 C5 120.3(2) . . ?
N1 C6 C1 120.86(19) . . ?
C1 C6 C5 118.9(2) . . ?
N1 C8 C9 117.32(19) . . ?
N1 C8 C7 122.1(2) . . ?
C7 C8 C9 120.6(2) . . ?
N6 C5 C6 121.7(2) . . ?
N6 C5 C4 118.8(2) . . ?
C4 C5 C6 119.5(2) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 H1 120.0 . . ?
N4 C16 C17 117.1(2) . . ?
N4 C16 C15 122.3(3) . . ?
C15 C16 C17 120.6(2) . . ?
N4 C12 H12 119.0 . . ?
N4 C12 C13 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
N6 C7 C8 122.8(2) . . ?
N6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
N3 C17 C16 118.1(2) . . ?
N3 C17 C18 122.0(3) . . ?
C18 C17 C16 119.9(3) . . ?
C16 C15 C20 117.9(3) . . ?
C14 C15 C16 116.5(3) . . ?
C14 C15 C20 125.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N3 C23 H23 119.3 . . ?
N3 C23 C22 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C17 C18 C19 117.9(3) . . ?
C21 C18 C17 117.0(3) . . ?
C21 C18 C19 125.1(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C18 C21 H21 119.7 . . ?
C22 C21 C18 120.5(3) . . ?
C22 C21 H21 119.7 . . ?

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 C10 S2 -170.09(12) . . . . ?
Cu1 S1 C10 N5 9.4(2) . . . . ?
Cu1 N1 C6 C5 -165.58(17) . . . . ?
Cu1 N1 C6 C1 15.5(3) . . . . ?
Cu1 N1 C8 C9 -10.2(2) . . . . ?
Cu1 N1 C8 C7 170.7(2) . . . . ?
Cu1 N3 C17 C16 -2.0(3) . . . . ?
Cu1 N3 C17 C18 177.28(19) . . . . ?
Cu1 N3 C23 C22 -175.2(2) . . . . ?
Cu1 N2 N5 C10 -14.7(3) . . . . ?
Cu1 N2 C9 C8 2.1(3) . . . . ?
Cu1 N4 C16 C17 -0.8(2) . . . . ?
Cu1 N4 C16 C15 -179.97(18) . . . . ?
Cu1 N4 C12 C13 -179.96(19) . . . . ?
S1 C10 N5 N2 0.8(3) . . . . ?
S2 C10 N5 N2 -179.68(16) . . . . ?
N1 C6 C5 N6 -0.6(4) . . . . ?
N1 C6 C5 C4 179.2(2) . . . . ?
N1 C6 C1 C2 -179.8(2) . . . . ?
N1 C8 C7 N6 -1.6(4) . . . . ?
N3 C17 C18 C19 178.7(3) . . . . ?
N3 C17 C18 C21 -2.0(4) . . . . ?
N3 C23 C22 C21 -0.9(6) . . . . ?
N2 C9 C8 N1 6.8(3) . . . . ?
N2 C9 C8 C7 -174.1(2) . . . . ?
N5 N2 C9 C8 -177.8(2) . . . . ?
N4 C16 C17 N3 1.9(3) . . . . ?
N4 C16 C17 C18 -177.4(2) . . . . ?
N4 C16 C15 C14 -0.2(4) . . . . ?
N4 C16 C15 C20 179.1(2) . . . . ?
N4 C12 C13 C14 0.0(4) . . . . ?
N6 C5 C4 C3 -178.9(3) . . . . ?
C9 N2 N5 C10 165.1(2) . . . . ?
C9 C8 C7 N6 179.4(3) . . . . ?
C6 N1 C8 C9 -179.4(2) . . . . ?
C6 N1 C8 C7 1.5(3) . . . . ?
C6 C5 C4 C3 1.3(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C8 N1 C6 C5 -0.5(3) . . . . ?
C8 N1 C6 C1 -179.4(2) . . . . ?
C5 N6 C7 C8 0.5(4) . . . . ?
C5 C6 C1 C2 1.3(4) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C1 C6 C5 N6 178.4(2) . . . . ?
C1 C6 C5 C4 -1.8(4) . . . . ?
C16 N4 C12 C13 0.5(4) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
C16 C17 C18 C21 177.2(3) . . . . ?
C16 C15 C14 C13 0.7(4) . . . . ?
C16 C15 C20 C19 -1.4(5) . . . . ?
C12 N4 C16 C17 178.9(2) . . . . ?
C12 N4 C16 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C7 N6 C5 C6 0.5(4) . . . . ?
C7 N6 C5 C4 -179.2(3) . . . . ?
C17 N3 C23 C22 -0.6(5) . . . . ?
C17 C16 C15 C14 -179.4(2) . . . . ?
C17 C16 C15 C20 0.0(4) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C17 C18 C21 C22 0.5(5) . . . . ?
C15 C16 C17 N3 -178.9(2) . . . . ?
C15 C16 C17 C18 1.8(3) . . . . ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C23 N3 C17 C16 -177.2(2) . . . . ?
C23 N3 C17 C18 2.0(4) . . . . ?
C23 C22 C21 C18 0.8(6) . . . . ?
C18 C19 C20 C15 1.1(6) . . . . ?
C14 C15 C20 C19 177.8(3) . . . . ?
C19 C18 C21 C22 179.8(3) . . . . ?
C11 S2 C10 S1 -176.41(16) . . . . ?
C11 S2 C10 N5 4.0(2) . . . . ?
C20 C15 C14 C13 -178.6(3) . . . . ?
C21 C18 C19 C20 -178.6(4) . . . . ?

_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_kmm15_nehu_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2213930'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Cu N5 S2, Cl O4'
_chemical_formula_sum            'C24 H18 Cl Cu N5 O4 S2'
_chemical_formula_weight         603.54
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5643(4)
_cell_length_b                   11.7487(6)
_cell_length_c                   12.3580(7)
_cell_angle_alpha                99.801(2)
_cell_angle_beta                 101.321(2)
_cell_angle_gamma                109.2430(10)
_cell_volume                     1243.47(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39905
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.463
_cell_measurement_theta_min      1.898
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.196
_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            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39905
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5234
_reflns_number_total             6251
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.033
_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)+(0.0519P)²+0.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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 0.09497(3) 0.29272(2) 0.25419(2) 0.04270(8) Uani 1 1 d . . . . .
S1 S -0.14156(6) 0.30290(6) 0.19634(5) 0.05831(15) Uani 1 1 d . . . . .
Cl1 Cl 0.06520(6) -0.19994(5) 0.30600(6) 0.06226(15) Uani 1 1 d . . . . .
S2 S -0.42915(6) 0.13945(6) 0.22375(6) 0.06221(16) Uani 1 1 d . . . . .
N3 N 0.17626(19) 0.40401(16) 0.15676(15) 0.0473(4) Uani 1 1 d . . . . .
N2 N -0.00453(17) 0.18933(15) 0.34536(14) 0.0434(3) Uani 1 1 d . . . . .
N1 N 0.29523(17) 0.30253(14) 0.38715(13) 0.0399(3) Uani 1 1 d . . . . .
N4 N 0.15791(17) 0.16857(15) 0.14010(13) 0.0429(3) Uani 1 1 d . . . . .
N5 N -0.16257(18) 0.13875(16) 0.32760(15) 0.0485(4) Uani 1 1 d . . . . .
C10 C 0.0771(2) 0.16451(19) 0.42532(18) 0.0469(4) Uani 1 1 d . . . . .
C18 C 0.2172(2) 0.2264(2) 0.06501(16) 0.0456(4) Uani 1 1 d . . . . .
C9 C 0.2440(2) 0.22057(18) 0.44581(17) 0.0448(4) Uani 1 1 d . . . . .
C6 C 0.4510(2) 0.35736(17) 0.40424(15) 0.0399(4) Uani 1 1 d . . . . .
C1 C 0.5106(2) 0.44642(19) 0.34579(17) 0.0455(4) Uani 1 1 d . . . . .
C11 C -0.2299(2) 0.18964(18) 0.25930(17) 0.0456(4) Uani 1 1 d . . . . .
C17 C 0.2247(2) 0.3518(2) 0.07272(17) 0.0477(4) Uani 1 1 d . . . . .
C24 C 0.1468(2) 0.0518(2) 0.1338(2) 0.0526(5) Uani 1 1 d . . . . .
C5 C 0.5550(2) 0.32641(19) 0.48214(17) 0.0470(4) Uani 1 1 d . . . . .
C7 C 0.4943(3) 0.2389(2) 0.5417(2) 0.0573(5) Uani 1 1 d . . . . .
C13 C 0.1733(3) 0.5171(2) 0.1613(3) 0.0640(6) Uani 1 1 d . . . . .
C8 C 0.3398(3) 0.1863(2) 0.5248(2) 0.0561(5) Uani 1 1 d . . . . .
O4 O -0.0113(3) -0.1180(2) 0.3250(2) 0.1101(8) Uani 1 1 d . . . . .
C4 C 0.7152(2) 0.3854(2) 0.4964(2) 0.0566(5) Uani 1 1 d . . . . .
C16 C 0.2787(3) 0.4143(3) -0.0067(2) 0.0663(7) Uani 1 1 d . . . . .
C3 C 0.7680(3) 0.4705(2) 0.4386(2) 0.0581(5) Uani 1 1 d . . . . .
C19 C 0.2679(3) 0.1681(3) -0.01997(19) 0.0617(6) Uani 1 1 d . . . . .
C2 C 0.6658(2) 0.5014(2) 0.36248(19) 0.0533(5) Uani 1 1 d . . . . .
C23 C 0.1946(3) -0.0125(3) 0.0526(2) 0.0661(6) Uani 1 1 d . . . . .
O1 O 0.0683(4) -0.2200(3) 0.1917(3) 0.1252(10) Uani 1 1 d . . . . .
O3 O -0.0094(3) -0.3129(2) 0.3309(3) 0.1124(9) Uani 1 1 d . . . . .
C22 C 0.2546(3) 0.0451(3) -0.0223(3) 0.0730(8) Uani 1 1 d . . . . .
C12 C -0.4797(4) 0.0253(3) 0.3032(4) 0.0790(8) Uani 1 1 d . . . . .
C21 C 0.3309(3) 0.3518(4) -0.0910(2) 0.0866(10) Uani 1 1 d . . . . .
C15 C 0.2754(3) 0.5337(3) 0.0018(3) 0.0819(9) Uani 1 1 d . . . . .
C14 C 0.2227(3) 0.5836(3) 0.0830(3) 0.0831(9) Uani 1 1 d . . . . .
C20 C 0.3264(4) 0.2364(4) -0.0965(2) 0.0844(9) Uani 1 1 d . . . . .
O2 O 0.2148(3) -0.1452(3) 0.3782(3) 0.1539(14) Uani 1 1 d . . . . .
H8 H 0.295(3) 0.134(2) 0.562(2) 0.054(6) Uiso 1 1 d . . . . .
H10 H 0.034(3) 0.116(2) 0.473(2) 0.056(6) Uiso 1 1 d . . . . .
H7 H 0.563(3) 0.216(3) 0.589(2) 0.074(8) Uiso 1 1 d . . . . .
H13 H 0.142(3) 0.551(2) 0.221(2) 0.065(7) Uiso 1 1 d . . . . .
H14 H 0.219(4) 0.657(3) 0.095(3) 0.095(10) Uiso 1 1 d . . . . .
H4 H 0.777(3) 0.363(2) 0.546(2) 0.065(7) Uiso 1 1 d . . . . .
H21 H 0.365(4) 0.397(3) -0.137(3) 0.090(10) Uiso 1 1 d . . . . .
H12A H -0.420(4) 0.059(3) 0.379(3) 0.095(11) Uiso 1 1 d . . . . .
H15 H 0.310(4) 0.578(3) -0.046(3) 0.104(11) Uiso 1 1 d . . . . .
H2 H 0.700(3) 0.559(2) 0.330(2) 0.064(7) Uiso 1 1 d . . . . .
H1 H 0.445(3) 0.469(2) 0.2978(19) 0.048(6) Uiso 1 1 d . . . . .
H12B H -0.445(4) -0.040(4) 0.279(3) 0.111(12) Uiso 1 1 d . . . . .
H20 H 0.364(4) 0.200(3) -0.148(3) 0.112(12) Uiso 1 1 d . . . . .
H12C H -0.577(6) -0.006(4) 0.296(4) 0.144(16) Uiso 1 1 d . . . . .
H23 H 0.181(4) -0.090(3) 0.049(3) 0.088(10) Uiso 1 1 d . . . . .
H24 H 0.103(3) 0.015(3) 0.185(2) 0.069(8) Uiso 1 1 d . . . . .
H3 H 0.872(3) 0.516(2) 0.452(2) 0.073(8) Uiso 1 1 d . . . . .
H22 H 0.281(4) 0.006(3) -0.072(3) 0.106(11) 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 S1 2.2838(6) . ?
Cu1 N3 1.9993(16) . ?
Cu1 N2 1.9431(15) . ?
Cu1 N1 2.2217(15) . ?
Cu1 N4 2.1656(16) . ?
S1 C11 1.720(2) . ?
Cl1 O4 1.405(2) . ?
Cl1 O1 1.400(3) . ?
Cl1 O3 1.402(2) . ?
Cl1 O2 1.398(3) . ?
S2 C11 1.7360(19) . ?
S2 C12 1.789(3) . ?
N3 C17 1.353(3) . ?
N3 C13 1.330(3) . ?
N2 N5 1.385(2) . ?
N2 C10 1.271(2) . ?
N1 C9 1.326(2) . ?
N1 C6 1.370(2) . ?
N4 C18 1.346(2) . ?
N4 C24 1.328(3) . ?
N5 C11 1.303(3) . ?
C10 C9 1.462(3) . ?
C10 H10 0.95(2) . ?
C18 C17 1.437(3) . ?
C18 C19 1.407(3) . ?
C9 C8 1.407(3) . ?
C6 C1 1.403(3) . ?
C6 C5 1.425(3) . ?
C1 C2 1.365(3) . ?
C1 H1 0.92(2) . ?
C17 C16 1.401(3) . ?
C24 C23 1.392(3) . ?
C24 H24 0.92(3) . ?
C5 C7 1.403(3) . ?
C5 C4 1.419(3) . ?
C7 C8 1.358(3) . ?
C7 H7 0.93(3) . ?
C13 C14 1.400(4) . ?
C13 H13 0.92(3) . ?
C8 H8 0.88(2) . ?
C4 C3 1.348(3) . ?
C4 H4 0.90(3) . ?
C16 C21 1.435(4) . ?
C16 C15 1.399(4) . ?
C3 C2 1.400(3) . ?
C3 H3 0.93(3) . ?
C19 C22 1.402(4) . ?
C19 C20 1.422(4) . ?
C2 H2 0.86(3) . ?
C23 C22 1.345(4) . ?
C23 H23 0.87(3) . ?
C22 H22 0.83(4) . ?
C12 H12A 0.93(4) . ?
C12 H12B 0.95(4) . ?
C12 H12C 0.86(5) . ?
C21 C20 1.332(5) . ?
C21 H21 0.88(3) . ?
C15 C14 1.342(5) . ?
C15 H15 0.89(4) . ?
C14 H14 0.87(3) . ?
C20 H20 0.90(4) . ?

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
N3 Cu1 S1 90.49(5) . . ?
N3 Cu1 N1 107.47(6) . . ?
N3 Cu1 N4 80.09(7) . . ?
N2 Cu1 S1 83.14(5) . . ?
N2 Cu1 N3 173.52(6) . . ?
N2 Cu1 N1 78.07(6) . . ?
N2 Cu1 N4 103.95(6) . . ?
N1 Cu1 S1 152.59(4) . . ?
N4 Cu1 S1 118.11(4) . . ?
N4 Cu1 N1 85.98(6) . . ?
C11 S1 Cu1 94.19(7) . . ?
O1 Cl1 O4 108.07(16) . . ?
O1 Cl1 O3 110.65(18) . . ?
O3 Cl1 O4 110.73(16) . . ?
O2 Cl1 O4 108.6(2) . . ?
O2 Cl1 O1 110.4(2) . . ?
O2 Cl1 O3 108.29(17) . . ?
C11 S2 C12 102.41(13) . . ?
C17 N3 Cu1 114.91(13) . . ?
C13 N3 Cu1 126.06(17) . . ?
C13 N3 C17 118.73(19) . . ?
N5 N2 Cu1 123.44(12) . . ?
C10 N2 Cu1 119.54(13) . . ?
C10 N2 N5 117.02(16) . . ?
C9 N1 Cu1 107.96(12) . . ?
C9 N1 C6 118.14(15) . . ?
C6 N1 Cu1 132.78(12) . . ?
C18 N4 Cu1 109.99(13) . . ?
C24 N4 Cu1 131.33(15) . . ?
C24 N4 C18 118.68(18) . . ?
C11 N5 N2 110.58(15) . . ?
N2 C10 C9 116.93(17) . . ?
N2 C10 H10 122.5(14) . . ?
C9 C10 H10 120.5(14) . . ?
N4 C18 C17 117.25(17) . . ?
N4 C18 C19 122.7(2) . . ?
C19 C18 C17 120.1(2) . . ?
N1 C9 C10 116.40(16) . . ?
N1 C9 C8 124.08(18) . . ?
C8 C9 C10 119.52(17) . . ?
N1 C6 C1 120.16(16) . . ?
N1 C6 C5 120.92(16) . . ?
C1 C6 C5 118.91(17) . . ?
C6 C1 H1 119.6(14) . . ?
C2 C1 C6 120.41(18) . . ?
C2 C1 H1 120.0(14) . . ?
S1 C11 S2 114.74(11) . . ?
N5 C11 S1 126.58(15) . . ?
N5 C11 S2 118.67(15) . . ?
N3 C17 C18 117.72(17) . . ?
N3 C17 C16 122.6(2) . . ?
C16 C17 C18 119.7(2) . . ?
N4 C24 C23 122.3(2) . . ?
N4 C24 H24 115.8(17) . . ?
C23 C24 H24 121.9(17) . . ?
C7 C5 C6 118.50(18) . . ?
C7 C5 C4 122.78(19) . . ?
C4 C5 C6 118.72(19) . . ?
C5 C7 H7 117.5(17) . . ?
C8 C7 C5 119.94(19) . . ?
C8 C7 H7 122.5(17) . . ?
N3 C13 C14 121.5(3) . . ?
N3 C13 H13 116.5(16) . . ?
C14 C13 H13 121.9(16) . . ?
C9 C8 H8 117.3(15) . . ?
C7 C8 C9 118.42(19) . . ?
C7 C8 H8 124.3(15) . . ?
C5 C4 H4 116.2(16) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 123.2(16) . . ?
C17 C16 C21 118.3(3) . . ?
C15 C16 C17 116.9(3) . . ?
C15 C16 C21 124.8(3) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 121.6(17) . . ?
C2 C3 H3 117.5(17) . . ?
C18 C19 C20 118.4(3) . . ?
C22 C19 C18 116.3(2) . . ?
C22 C19 C20 125.3(3) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 118.8(17) . . ?
C3 C2 H2 120.3(18) . . ?
C24 C23 H23 119(2) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 122(2) . . ?
C19 C22 H22 120(2) . . ?
C23 C22 C19 120.9(2) . . ?
C23 C22 H22 119(2) . . ?
S2 C12 H12A 109(2) . . ?
S2 C12 H12B 109(2) . . ?
S2 C12 H12C 113(3) . . ?
H12A C12 H12B 101(3) . . ?
H12A C12 H12C 114(4) . . ?
H12B C12 H12C 109(4) . . ?
C16 C21 H21 113(2) . . ?
C20 C21 C16 121.7(3) . . ?
C20 C21 H21 125(2) . . ?
C16 C15 H15 120(2) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119(2) . . ?
C13 C14 H14 114(2) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 126(2) . . ?
C19 C20 H20 117(2) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 121(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 C11 S2 -170.61(10) . . . . ?
Cu1 S1 C11 N5 8.28(19) . . . . ?
Cu1 N3 C17 C18 -1.9(2) . . . . ?
Cu1 N3 C17 C16 177.09(15) . . . . ?
Cu1 N3 C13 C14 -175.0(2) . . . . ?
Cu1 N2 N5 C11 -12.7(2) . . . . ?
Cu1 N2 C10 C9 2.1(3) . . . . ?
Cu1 N1 C9 C10 -10.7(2) . . . . ?
Cu1 N1 C9 C8 169.55(19) . . . . ?
Cu1 N1 C6 C1 15.0(3) . . . . ?
Cu1 N1 C6 C5 -165.78(14) . . . . ?
Cu1 N4 C18 C17 -1.06(19) . . . . ?
Cu1 N4 C18 C19 -179.80(15) . . . . ?
Cu1 N4 C24 C23 179.91(16) . . . . ?
N3 C17 C16 C21 178.6(2) . . . . ?
N3 C17 C16 C15 -2.3(3) . . . . ?
N3 C13 C14 C15 -0.5(4) . . . . ?
N2 N5 C11 S1 0.6(3) . . . . ?
N2 N5 C11 S2 179.43(13) . . . . ?
N2 C10 C9 N1 6.9(3) . . . . ?
N2 C10 C9 C8 -173.4(2) . . . . ?
N1 C9 C8 C7 -0.8(4) . . . . ?
N1 C6 C1 C2 -179.99(19) . . . . ?
N1 C6 C5 C7 -0.4(3) . . . . ?
N1 C6 C5 C4 179.73(18) . . . . ?
N4 C18 C17 N3 2.0(2) . . . . ?
N4 C18 C17 C16 -177.01(17) . . . . ?
N4 C18 C19 C22 -0.5(3) . . . . ?
N4 C18 C19 C20 178.9(2) . . . . ?
N4 C24 C23 C22 0.2(3) . . . . ?
N5 N2 C10 C9 -178.49(17) . . . . ?
C10 N2 N5 C11 167.94(18) . . . . ?
C10 C9 C8 C7 179.5(2) . . . . ?
C18 N4 C24 C23 0.1(3) . . . . ?
C18 C17 C16 C21 -2.5(3) . . . . ?
C18 C17 C16 C15 176.7(2) . . . . ?
C18 C19 C22 C23 0.7(4) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C9 N1 C6 C1 -178.74(17) . . . . ?
C9 N1 C6 C5 0.5(3) . . . . ?
C6 N1 C9 C10 179.81(17) . . . . ?
C6 N1 C9 C8 0.1(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C5 C7 C8 -0.3(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C1 C6 C5 C7 178.87(19) . . . . ?
C1 C6 C5 C4 -1.0(3) . . . . ?
C17 N3 C13 C14 -1.6(4) . . . . ?
C17 C18 C19 C22 -179.17(19) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C17 C16 C21 C20 1.3(4) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
C24 N4 C18 C17 178.79(17) . . . . ?
C24 N4 C18 C19 0.0(3) . . . . ?
C24 C23 C22 C19 -0.6(4) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C5 C7 C8 C9 0.9(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C7 C5 C4 C3 -178.9(2) . . . . ?
C13 N3 C17 C18 -175.95(19) . . . . ?
C13 N3 C17 C16 3.0(3) . . . . ?
C4 C5 C7 C8 179.5(2) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C16 C21 C20 C19 0.7(5) . . . . ?
C16 C15 C14 C13 1.2(5) . . . . ?
C19 C18 C17 N3 -179.24(17) . . . . ?
C19 C18 C17 C16 1.8(3) . . . . ?
C22 C19 C20 C21 177.8(3) . . . . ?
C12 S2 C11 S1 -179.81(16) . . . . ?
C12 S2 C11 N5 1.2(2) . . . . ?
C21 C16 C15 C14 179.2(3) . . . . ?
C15 C16 C21 C20 -177.8(3) . . . . ?
C20 C19 C22 C23 -178.6(3) . . . . ?

_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_aa
_database_code_depnum_ccdc_archive 'CCDC 2213934'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Cu N6 S2, Cl O4'
_chemical_formula_sum            'C23 H19 Cl Cu N6 O4 S2'
_chemical_formula_weight         606.55
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0120(17)
_cell_length_b                   11.649(2)
_cell_length_c                   13.796(3)
_cell_angle_alpha                98.427(11)
_cell_angle_beta                 99.066(11)
_cell_angle_gamma                94.234(11)
_cell_volume                     1251.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             618
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42085
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4310
_reflns_number_total             6411
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.045
_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)+(0.0509P)²+0.3765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N6(H6), C12(H12), C21(H21), C20(H20), C19(H19), C1(H1), C13(H13), C2(H2),
 C4(H4), C14(H14), C3(H3), C17(H17), C16(H16)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.59062(4) 0.31619(3) 0.23071(2) 0.03402(11) Uani 1 1 d . . . . .
S1 S 0.30018(9) 0.28910(7) 0.18142(6) 0.04222(19) Uani 1 1 d . . . . .
Cl1 Cl 1.27969(12) 0.21898(7) 0.68205(6) 0.0548(2) Uani 1 1 d . . . . .
S2 S 0.06814(10) 0.12832(7) 0.25243(7) 0.0494(2) Uani 1 1 d . . . . .
N4 N 0.6594(3) 0.16230(19) 0.13704(17) 0.0341(5) Uani 1 1 d . . . . .
N1 N 0.8096(3) 0.3672(2) 0.32942(16) 0.0355(5) Uani 1 1 d . . . . .
N2 N 0.5424(3) 0.2343(2) 0.33970(17) 0.0363(5) Uani 1 1 d . . . . .
N3 N 0.6589(3) 0.39006(19) 0.11901(16) 0.0333(5) Uani 1 1 d . . . . .
N5 N 0.3875(3) 0.1733(2) 0.33809(18) 0.0390(5) Uani 1 1 d . . . . .
N6 N 0.9708(3) 0.3153(2) 0.45928(17) 0.0402(6) Uani 1 1 d . . . . .
H6 H 1.000520 0.280603 0.509231 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7232(3) 0.3182(2) 0.04991(19) 0.0329(6) Uani 1 1 d . . . . .
C23 C 0.7212(3) 0.1967(2) 0.0588(2) 0.0349(6) Uani 1 1 d . . . . .
C7 C 0.8174(4) 0.3012(2) 0.4008(2) 0.0365(6) Uani 1 1 d . . . . .
C8 C 0.6670(4) 0.2272(2) 0.4103(2) 0.0368(6) Uani 1 1 d . . . . .
C5 C 1.0721(4) 0.3958(2) 0.4245(2) 0.0373(6) Uani 1 1 d . . . . .
C6 C 0.9693(3) 0.4284(2) 0.3425(2) 0.0344(6) Uani 1 1 d . . . . .
C10 C 0.2737(4) 0.1965(2) 0.2661(2) 0.0373(6) Uani 1 1 d . . . . .
C12 C 0.6520(4) 0.0494(2) 0.1443(2) 0.0445(7) Uani 1 1 d . . . . .
H12 H 0.609667 0.024915 0.197659 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6597(4) 0.5031(2) 0.1111(2) 0.0405(7) Uani 1 1 d . . . . .
H21 H 0.616632 0.552689 0.158217 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7876(4) 0.3593(3) -0.0292(2) 0.0429(7) Uani 1 1 d . . . . .
C15 C 0.7808(4) 0.1191(3) -0.0131(2) 0.0434(7) Uani 1 1 d . . . . .
C20 C 0.7226(4) 0.5494(3) 0.0352(2) 0.0464(8) Uani 1 1 d . . . . .
H20 H 0.721409 0.628644 0.032339 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7858(4) 0.4787(3) -0.0349(3) 0.0498(8) Uani 1 1 d . . . . .
H19 H 0.827420 0.509042 -0.086064 0.060 Uiso 1 1 calc R U . . .
C1 C 1.0341(4) 0.5132(3) 0.2930(2) 0.0424(7) Uani 1 1 d . . . . .
H1 H 0.967492 0.538225 0.240088 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7051(4) -0.0339(3) 0.0750(3) 0.0504(8) Uani 1 1 d . . . . .
H13 H 0.695640 -0.112309 0.081671 0.060 Uiso 1 1 calc R U . . .
C2 C 1.1997(4) 0.5583(3) 0.3253(2) 0.0481(8) Uani 1 1 d . . . . .
H2 H 1.246377 0.613745 0.292584 0.058 Uiso 1 1 calc R U . . .
C4 C 1.2393(4) 0.4415(3) 0.4567(2) 0.0493(8) Uani 1 1 d . . . . .
H4 H 1.306600 0.417749 0.510001 0.059 Uiso 1 1 calc R U . . .
O2 O 1.3777(5) 0.3204(3) 0.6708(3) 0.1133(12) Uani 1 1 d . . . . .
O3 O 1.2225(5) 0.2336(3) 0.7741(2) 0.1113(13) Uani 1 1 d . . . . .
C14 C 0.7707(4) 0.0007(3) -0.0022(3) 0.0524(8) Uani 1 1 d . . . . .
H14 H 0.808895 -0.053838 -0.047867 0.063 Uiso 1 1 calc R U . . .
C3 C 1.3010(4) 0.5235(3) 0.4061(3) 0.0531(8) Uani 1 1 d . . . . .
H3 H 1.412597 0.556808 0.425802 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8538(5) 0.2778(3) -0.0985(3) 0.0581(9) Uani 1 1 d . . . . .
H17 H 0.900625 0.304402 -0.149602 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6615(4) 0.1556(3) 0.4905(2) 0.0546(9) Uani 1 1 d . . . . .
H9A H 0.561404 0.167763 0.519296 0.082 Uiso 1 1 calc R U . . .
H9B H 0.760433 0.177958 0.540881 0.082 Uiso 1 1 calc R U . . .
H9C H 0.659140 0.074645 0.463273 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8496(5) 0.1640(3) -0.0911(3) 0.0587(9) Uani 1 1 d . . . . .
H16 H 0.892221 0.113316 -0.137585 0.070 Uiso 1 1 calc R U . . .
O4 O 1.3627(6) 0.1183(3) 0.6734(3) 0.1353(16) Uani 1 1 d . . . . .
O1 O 1.1368(6) 0.1997(4) 0.6063(3) 0.1485(18) Uani 1 1 d . . . . .
C11 C 0.0874(5) 0.0373(3) 0.3470(3) 0.0710(11) Uani 1 1 d . . . . .
H11A H 0.169838 -0.016552 0.335029 0.106 Uiso 1 1 calc R U . . .
H11B H -0.020486 -0.005216 0.345548 0.106 Uiso 1 1 calc R U . . .
H11C H 0.123228 0.084888 0.410915 0.106 Uiso 1 1 calc R U . . .


_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 2.3037(9) . ?
Cu1 N4 2.209(2) . ?
Cu1 N1 2.035(2) . ?
Cu1 N2 1.967(2) . ?
Cu1 N3 2.000(2) . ?
S1 C10 1.729(3) . ?
Cl1 O2 1.411(3) . ?
Cl1 O3 1.409(3) . ?
Cl1 O4 1.390(3) . ?
Cl1 O1 1.403(3) . ?
S2 C10 1.744(3) . ?
S2 C11 1.793(4) . ?
N4 C23 1.355(3) . ?
N4 C12 1.331(3) . ?
N1 C7 1.332(3) . ?
N1 C6 1.390(3) . ?
N2 N5 1.379(3) . ?
N2 C8 1.297(3) . ?
N3 C22 1.364(3) . ?
N3 C21 1.337(3) . ?
N5 C10 1.311(4) . ?
N6 H6 0.8600 . ?
N6 C7 1.345(3) . ?
N6 C5 1.381(4) . ?
C22 C23 1.437(4) . ?
C22 C18 1.408(4) . ?
C23 C15 1.407(4) . ?
C7 C8 1.464(4) . ?
C8 C9 1.484(4) . ?
C5 C6 1.408(4) . ?
C5 C4 1.383(4) . ?
C6 C1 1.396(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.390(4) . ?
C18 C19 1.405(4) . ?
C18 C17 1.437(4) . ?
C15 C14 1.408(4) . ?
C15 C16 1.429(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.362(5) . ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(4) . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.343(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 S1 98.89(6) . . ?
N1 Cu1 S1 154.84(7) . . ?
N1 Cu1 N4 102.09(9) . . ?
N2 Cu1 S1 83.79(7) . . ?
N2 Cu1 N4 95.98(9) . . ?
N2 Cu1 N1 80.37(9) . . ?
N2 Cu1 N3 174.37(9) . . ?
N3 Cu1 S1 100.36(7) . . ?
N3 Cu1 N4 79.68(9) . . ?
N3 Cu1 N1 96.94(9) . . ?
C10 S1 Cu1 92.90(10) . . ?
O3 Cl1 O2 111.0(2) . . ?
O4 Cl1 O2 114.4(3) . . ?
O4 Cl1 O3 108.6(2) . . ?
O4 Cl1 O1 106.6(3) . . ?
O1 Cl1 O2 108.0(2) . . ?
O1 Cl1 O3 108.1(3) . . ?
C10 S2 C11 102.67(16) . . ?
C23 N4 Cu1 109.21(17) . . ?
C12 N4 Cu1 132.8(2) . . ?
C12 N4 C23 118.0(2) . . ?
C7 N1 Cu1 108.81(18) . . ?
C7 N1 C6 105.8(2) . . ?
C6 N1 Cu1 143.82(18) . . ?
N5 N2 Cu1 122.63(17) . . ?
C8 N2 Cu1 118.12(19) . . ?
C8 N2 N5 118.8(2) . . ?
C22 N3 Cu1 115.40(17) . . ?
C21 N3 Cu1 126.0(2) . . ?
C21 N3 C22 118.3(2) . . ?
C10 N5 N2 110.7(2) . . ?
C7 N6 H6 126.2 . . ?
C7 N6 C5 107.6(2) . . ?
C5 N6 H6 126.2 . . ?
N3 C22 C23 117.9(2) . . ?
N3 C22 C18 122.0(2) . . ?
C18 C22 C23 120.1(3) . . ?
N4 C23 C22 117.5(2) . . ?
N4 C23 C15 123.0(2) . . ?
C15 C23 C22 119.5(2) . . ?
N1 C7 N6 112.4(2) . . ?
N1 C7 C8 120.1(2) . . ?
N6 C7 C8 127.5(2) . . ?
N2 C8 C7 110.3(2) . . ?
N2 C8 C9 125.9(3) . . ?
C7 C8 C9 123.8(3) . . ?
N6 C5 C6 105.8(2) . . ?
N6 C5 C4 131.7(3) . . ?
C4 C5 C6 122.6(3) . . ?
N1 C6 C5 108.5(2) . . ?
N1 C6 C1 131.8(3) . . ?
C1 C6 C5 119.7(3) . . ?
S1 C10 S2 114.37(17) . . ?
N5 C10 S1 128.0(2) . . ?
N5 C10 S2 117.6(2) . . ?
N4 C12 H12 118.6 . . ?
N4 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
N3 C21 H21 118.7 . . ?
N3 C21 C20 122.5(3) . . ?
C20 C21 H21 118.7 . . ?
C22 C18 C17 118.4(3) . . ?
C19 C18 C22 117.8(3) . . ?
C19 C18 C17 123.7(3) . . ?
C23 C15 C14 117.0(3) . . ?
C23 C15 C16 119.1(3) . . ?
C14 C15 C16 123.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C6 C1 H1 121.3 . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 H1 121.3 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C5 C4 H4 121.6 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 H4 121.6 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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 C10 S2 -171.87(14) . . . . ?
Cu1 S1 C10 N5 8.8(3) . . . . ?
Cu1 N4 C23 C22 -2.5(3) . . . . ?
Cu1 N4 C23 C15 178.1(2) . . . . ?
Cu1 N4 C12 C13 -179.4(2) . . . . ?
Cu1 N1 C7 N6 169.15(19) . . . . ?
Cu1 N1 C7 C8 -12.7(3) . . . . ?
Cu1 N1 C6 C5 -162.3(2) . . . . ?
Cu1 N1 C6 C1 20.5(5) . . . . ?
Cu1 N2 N5 C10 -11.9(3) . . . . ?
Cu1 N2 C8 C7 9.4(3) . . . . ?
Cu1 N2 C8 C9 -170.8(2) . . . . ?
Cu1 N3 C22 C23 5.5(3) . . . . ?
Cu1 N3 C22 C18 -175.6(2) . . . . ?
Cu1 N3 C21 C20 174.5(2) . . . . ?
N4 C23 C15 C14 1.3(4) . . . . ?
N4 C23 C15 C16 -177.7(3) . . . . ?
N4 C12 C13 C14 1.4(5) . . . . ?
N1 C7 C8 N2 3.0(4) . . . . ?
N1 C7 C8 C9 -176.8(3) . . . . ?
N1 C6 C1 C2 179.2(3) . . . . ?
N2 N5 C10 S1 -0.2(4) . . . . ?
N2 N5 C10 S2 -179.50(18) . . . . ?
N3 C22 C23 N4 -1.7(4) . . . . ?
N3 C22 C23 C15 177.7(2) . . . . ?
N3 C22 C18 C19 0.7(4) . . . . ?
N3 C22 C18 C17 179.7(3) . . . . ?
N3 C21 C20 C19 0.3(5) . . . . ?
N5 N2 C8 C7 -177.9(2) . . . . ?
N5 N2 C8 C9 1.9(4) . . . . ?
N6 C7 C8 N2 -179.1(3) . . . . ?
N6 C7 C8 C9 1.1(5) . . . . ?
N6 C5 C6 N1 -0.1(3) . . . . ?
N6 C5 C6 C1 177.5(3) . . . . ?
N6 C5 C4 C3 -178.4(3) . . . . ?
C22 N3 C21 C20 0.3(4) . . . . ?
C22 C23 C15 C14 -178.0(3) . . . . ?
C22 C23 C15 C16 2.9(4) . . . . ?
C22 C18 C19 C20 -0.1(5) . . . . ?
C22 C18 C17 C16 2.4(5) . . . . ?
C23 N4 C12 C13 0.0(4) . . . . ?
C23 C22 C18 C19 179.6(3) . . . . ?
C23 C22 C18 C17 -1.4(4) . . . . ?
C23 C15 C14 C13 0.2(5) . . . . ?
C23 C15 C16 C17 -1.9(5) . . . . ?
C7 N1 C6 C5 0.1(3) . . . . ?
C7 N1 C6 C1 -177.1(3) . . . . ?
C7 N6 C5 C6 0.2(3) . . . . ?
C7 N6 C5 C4 -179.8(3) . . . . ?
C8 N2 N5 C10 175.7(2) . . . . ?
C5 N6 C7 N1 -0.1(3) . . . . ?
C5 N6 C7 C8 -178.2(3) . . . . ?
C5 C6 C1 C2 2.3(4) . . . . ?
C5 C4 C3 C2 -0.5(5) . . . . ?
C6 N1 C7 N6 0.0(3) . . . . ?
C6 N1 C7 C8 178.2(2) . . . . ?
C6 C5 C4 C3 1.6(5) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C12 N4 C23 C22 177.9(2) . . . . ?
C12 N4 C23 C15 -1.5(4) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C21 N3 C22 C23 -179.8(2) . . . . ?
C21 N3 C22 C18 -0.8(4) . . . . ?
C21 C20 C19 C18 -0.4(5) . . . . ?
C18 C22 C23 N4 179.3(2) . . . . ?
C18 C22 C23 C15 -1.3(4) . . . . ?
C18 C17 C16 C15 -0.8(6) . . . . ?
C19 C18 C17 C16 -178.7(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C4 C5 C6 N1 179.9(3) . . . . ?
C4 C5 C6 C1 -2.5(5) . . . . ?
C14 C15 C16 C17 179.1(4) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C16 C15 C14 C13 179.2(3) . . . . ?
C11 S2 C10 S1 178.14(19) . . . . ?
C11 S2 C10 N5 -2.5(3) . . . . ?

_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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2213929'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H20 Cu N5 S2), 2(Cl O4), O'
_chemical_formula_sum            'C52 H40 Cl2 Cu2 N10 O9 S4'
_chemical_formula_weight         1275.16
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.0470(5)
_cell_length_b                   12.7855(6)
_cell_length_c                   38.4549(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.2820(10)
_cell_angle_gamma                90
_cell_volume                     5387.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    106980
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.353
_cell_measurement_theta_min      1.918
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.110
_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            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            106980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9395
_reflns_number_total             13433
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.031
_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)+(0.0528P)²+4.0533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C40(H40A,H40B,H40C)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C29(H29), C4(H4), C8(H8), C38(H38), C41(H41), C27(H27),
 C28(H28), C15(H15), C24(H24), C1(H1), C42(H42), C50(H50), C35(H35), C48(H48),
 C49(H49), C26(H26), C17(H17), C43(H43), C9(H9), C25(H25), C22(H22), C3(H3),
 C2(H2), C12(H12), C52(H52), C51(H51), C23(H23), C11(H11), C36(H36), C37(H37),
 C16(H16), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.87764(3) 0.17861(3) 0.24403(2) 0.04279(10) Uani 1 1 d . . . . .
Cu2 Cu 0.58589(3) 0.35422(3) 0.02809(2) 0.04359(10) Uani 1 1 d . . . . .
S1 S 0.75164(7) 0.03933(6) 0.22621(2) 0.04771(18) Uani 1 1 d . . . . .
S3 S 0.66979(8) 0.50780(7) 0.05001(2) 0.0564(2) Uani 1 1 d . . . . .
S4 S 0.84623(9) 0.63502(7) 0.01849(3) 0.0671(2) Uani 1 1 d . . . . .
Cl1 Cl 0.35928(8) 0.37226(8) 0.22166(2) 0.0642(2) Uani 1 1 d . . . . .
S2 S 0.50267(8) 0.01493(7) 0.24326(3) 0.0634(2) Uani 1 1 d . . . . .
Cl2 Cl 0.23195(9) 0.02796(10) 0.06678(3) 0.0793(3) Uani 1 1 d . . . . .
N9 N 0.7128(2) 0.2299(2) 0.04786(6) 0.0477(6) Uani 1 1 d . . . . .
N2 N 0.7650(2) 0.19742(19) 0.27881(6) 0.0421(5) Uani 1 1 d . . . . .
N1 N 0.9899(2) 0.25047(19) 0.28361(6) 0.0418(5) Uani 1 1 d . . . . .
N7 N 0.6553(2) 0.39392(19) -0.01402(6) 0.0439(5) Uani 1 1 d . . . . .
N8 N 0.5133(2) 0.31337(19) 0.07096(6) 0.0468(6) Uani 1 1 d . . . . .
N3 N 0.9949(2) 0.16626(18) 0.20869(6) 0.0437(5) Uani 1 1 d . . . . .
N6 N 0.4921(2) 0.2545(2) -0.00707(6) 0.0474(6) Uani 1 1 d . . . . .
N5 N 0.6508(2) 0.15310(19) 0.27514(6) 0.0446(6) Uani 1 1 d . . . . .
N10 N 0.7347(2) 0.4767(2) -0.01509(6) 0.0488(6) Uani 1 1 d . . . . .
N4 N 0.8083(2) 0.30077(19) 0.20688(6) 0.0439(5) Uani 1 1 d . . . . .
C46 C 0.9740(3) 0.2315(2) 0.18061(7) 0.0417(6) Uani 1 1 d . . . . .
C20 C 0.5783(3) 0.2405(2) 0.09113(7) 0.0452(7) Uani 1 1 d . . . . .
C6 C 0.6260(3) 0.3389(2) -0.04218(7) 0.0431(6) Uani 1 1 d . . . . .
C31 C 0.9271(2) 0.2881(2) 0.30907(7) 0.0399(6) Uani 1 1 d . . . . .
C5 C 0.5383(3) 0.2543(2) -0.03799(7) 0.0438(6) Uani 1 1 d . . . . .
C13 C 0.7460(3) 0.5297(2) 0.01408(8) 0.0462(7) Uani 1 1 d . . . . .
C7 C 0.6733(3) 0.3594(2) -0.07578(8) 0.0476(7) Uani 1 1 d . . . . .
C33 C 0.7175(3) 0.2789(2) 0.33284(7) 0.0414(6) Uani 1 1 d . . . . .
C45 C 0.8755(3) 0.3033(2) 0.17970(7) 0.0434(6) Uani 1 1 d . . . . .
C34 C 0.7504(3) 0.2489(3) 0.36731(8) 0.0577(8) Uani 1 1 d . . . . .
H34 H 0.824258 0.214963 0.373754 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7980(2) 0.2550(2) 0.30597(7) 0.0376(6) Uani 1 1 d . . . . .
C30 C 0.9826(3) 0.3498(2) 0.33600(8) 0.0490(7) Uani 1 1 d . . . . .
H30 H 0.937214 0.378542 0.352411 0.059 Uiso 1 1 calc R U . . .
C29 C 1.1069(3) 0.3682(3) 0.33815(8) 0.0578(8) Uani 1 1 d . . . . .
H29 H 1.146672 0.407653 0.356445 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6837(3) 0.1964(2) 0.07911(7) 0.0457(7) Uani 1 1 d . . . . .
C39 C 0.6405(3) 0.0809(2) 0.25082(7) 0.0427(6) Uani 1 1 d . . . . .
C47 C 1.0461(3) 0.2283(3) 0.15296(8) 0.0545(8) Uani 1 1 d . . . . .
C21 C 0.5434(3) 0.2085(3) 0.12363(8) 0.0587(9) Uani 1 1 d . . . . .
C4 C 0.5098(3) 0.1774(3) -0.06251(9) 0.0584(8) Uani 1 1 d . . . . .
H4 H 0.543714 0.177738 -0.083441 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5931(3) 0.3838(3) -0.10517(8) 0.0561(8) Uani 1 1 d . . . . .
H8 H 0.509618 0.383523 -0.103844 0.067 Uiso 1 1 calc R U . . .
C38 C 0.6067(3) 0.3294(2) 0.32376(9) 0.0523(7) Uani 1 1 d . . . . .
H38 H 0.582583 0.349625 0.300693 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7132(3) 0.3639(3) 0.20593(9) 0.0547(8) Uani 1 1 d . . . . .
H41 H 0.665419 0.361280 0.224159 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7534(3) 0.1211(3) 0.09938(9) 0.0602(9) Uani 1 1 d . . . . .
C27 C 1.1081(3) 0.2713(3) 0.28580(8) 0.0510(7) Uani 1 1 d . . . . .
H27 H 1.151114 0.246962 0.268161 0.061 Uiso 1 1 calc R U . . .
C44 C 0.8492(3) 0.3713(3) 0.15112(8) 0.0568(8) Uani 1 1 d . . . . .
C28 C 1.1701(3) 0.3274(3) 0.31299(9) 0.0574(8) Uani 1 1 d . . . . .
H28 H 1.253919 0.337409 0.314220 0.069 Uiso 1 1 calc R U . . .
C15 C 0.8088(3) 0.1884(3) 0.03554(10) 0.0626(9) Uani 1 1 d . . . . .
H15 H 0.827384 0.210093 0.013754 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4406(4) 0.2540(3) 0.13423(9) 0.0721(11) Uani 1 1 d . . . . .
H24 H 0.415402 0.234761 0.155499 0.087 Uiso 1 1 calc R U . . .
C1 C 0.4145(3) 0.1792(3) -0.00086(9) 0.0595(8) Uani 1 1 d . . . . .
H1 H 0.382156 0.179436 0.020314 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6820(4) 0.4344(3) 0.17860(11) 0.0726(11) Uani 1 1 d . . . . .
H42 H 0.615256 0.478605 0.178964 0.087 Uiso 1 1 calc R U . . .
C50 C 1.1409(3) 0.1563(3) 0.15523(10) 0.0677(10) Uani 1 1 d . . . . .
H50 H 1.189195 0.150808 0.137187 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6731(4) 0.2694(3) 0.39231(9) 0.0743(11) Uani 1 1 d . . . . .
H35 H 0.695613 0.249130 0.415454 0.089 Uiso 1 1 calc R U . . .
C48 C 1.0175(4) 0.2989(3) 0.12434(9) 0.0722(11) Uani 1 1 d . . . . .
H48 H 1.064437 0.297881 0.105908 0.087 Uiso 1 1 calc R U . . .
C49 C 0.9243(4) 0.3668(3) 0.12342(10) 0.0760(11) Uani 1 1 d . . . . .
H49 H 0.908201 0.411789 0.104392 0.091 Uiso 1 1 calc R U . . .
C26 C 0.4152(3) 0.3541(3) 0.08203(10) 0.0604(9) Uani 1 1 d . . . . .
H26 H 0.370307 0.403297 0.067999 0.072 Uiso 1 1 calc R U . . .
C17 C 0.8551(4) 0.0815(3) 0.08561(12) 0.0765(11) Uani 1 1 d . . . . .
H17 H 0.904771 0.032467 0.098321 0.092 Uiso 1 1 calc R U . . .
C43 C 0.7491(4) 0.4383(3) 0.15159(10) 0.0732(11) Uani 1 1 d . . . . .
H43 H 0.728848 0.485391 0.133337 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6349(4) 0.4084(3) -0.13649(9) 0.0724(11) Uani 1 1 d . . . . .
H9 H 0.580091 0.424757 -0.156141 0.087 Uiso 1 1 calc R U . . .
C25 C 0.3762(4) 0.3265(3) 0.11389(10) 0.0712(11) Uani 1 1 d . . . . .
H25 H 0.307208 0.357257 0.121038 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6163(4) 0.1315(3) 0.14344(9) 0.0747(12) Uani 1 1 d . . . . .
H22 H 0.593830 0.108819 0.164687 0.090 Uiso 1 1 calc R U . . .
C3 C 0.4299(4) 0.0998(3) -0.05555(10) 0.0709(10) Uani 1 1 d . . . . .
H3 H 0.409701 0.046772 -0.071824 0.085 Uiso 1 1 calc R U . . .
C2 C 0.3804(4) 0.1005(3) -0.02475(11) 0.0711(10) Uani 1 1 d . . . . .
H2 H 0.324993 0.049330 -0.019973 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7977(4) 0.3587(3) -0.07785(10) 0.0701(10) Uani 1 1 d . . . . .
H12 H 0.853170 0.342299 -0.058349 0.084 Uiso 1 1 calc R U . . .
C52 C 1.0864(3) 0.0993(3) 0.21001(10) 0.0615(9) Uani 1 1 d . . . . .
H52 H 1.100472 0.054074 0.229048 0.074 Uiso 1 1 calc R U . . .
C51 C 1.1627(4) 0.0940(3) 0.18380(12) 0.0745(11) Uani 1 1 d . . . . .
H51 H 1.228287 0.047936 0.185961 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7157(4) 0.0914(3) 0.13223(10) 0.0763(12) Uani 1 1 d . . . . .
H23 H 0.761991 0.042823 0.146161 0.092 Uiso 1 1 calc R U . . .
C11 C 0.8378(4) 0.3831(4) -0.10978(13) 0.0891(14) Uani 1 1 d . . . . .
H11 H 0.920857 0.382082 -0.111733 0.107 Uiso 1 1 calc R U . . .
C14 C 0.9106(4) 0.6344(4) -0.02211(11) 0.0850(13) Uani 1 1 d . . . . .
H14A H 0.968063 0.690721 -0.022165 0.128 Uiso 1 1 calc R U . . .
H14B H 0.951450 0.569061 -0.024598 0.128 Uiso 1 1 calc R U . . .
H14C H 0.846731 0.643101 -0.041275 0.128 Uiso 1 1 calc R U . . .
O1 O 0.3330(4) 0.3752(3) 0.25620(9) 0.1221(14) Uani 1 1 d . . . . .
C40 C 0.4154(3) 0.0758(4) 0.27386(12) 0.0842(13) Uani 1 1 d . . . . .
H40A H 0.335724 0.044676 0.271909 0.126 Uiso 1 1 calc R U . . .
H40B H 0.455883 0.066081 0.297234 0.126 Uiso 1 1 calc R U . . .
H40C H 0.407780 0.149205 0.268832 0.126 Uiso 1 1 calc R U . . .
C36 C 0.5648(4) 0.3190(3) 0.38318(12) 0.0755(12) Uani 1 1 d . . . . .
H36 H 0.513143 0.332055 0.399984 0.091 Uiso 1 1 calc R U . . .
C37 C 0.5324(3) 0.3493(3) 0.34943(12) 0.0708(11) Uani 1 1 d . . . . .
H37 H 0.458850 0.384079 0.343442 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8824(4) 0.1139(3) 0.05382(13) 0.0760(11) Uani 1 1 d . . . . .
H16 H 0.949367 0.086446 0.044515 0.091 Uiso 1 1 calc R U . . .
O8 O 0.1603(4) -0.0174(4) 0.08909(12) 0.1474(17) Uani 1 1 d . . . . .
C10 C 0.7562(5) 0.4086(3) -0.13831(11) 0.0821(13) Uani 1 1 d . . . . .
H10 H 0.784705 0.426251 -0.159282 0.099 Uiso 1 1 calc R U . . .
O3 O 0.4162(4) 0.4682(3) 0.21469(9) 0.1112(11) Uani 1 1 d . . . . .
O4 O 0.4366(4) 0.2871(3) 0.21682(9) 0.1204(13) Uani 1 1 d . . . . .
O2 O 0.2544(4) 0.3633(4) 0.19813(14) 0.166(2) Uani 1 1 d . . . . .
O7 O 0.1936(4) 0.1326(4) 0.06183(17) 0.178(2) Uani 1 1 d . . . . .
O5 O 0.2240(6) -0.0224(5) 0.03633(12) 0.208(3) Uani 1 1 d . . . . .
O6 O 0.3515(4) 0.0328(4) 0.08265(15) 0.1609(19) Uani 1 1 d . . . . .
O9 O 0.9917(7) 0.8516(5) 0.02321(19) 0.225(3) Uani 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 S1 2.3100(8) . ?
Cu1 N2 1.953(2) . ?
Cu1 N1 2.054(2) . ?
Cu1 N3 1.999(2) . ?
Cu1 N4 2.188(2) . ?
Cu2 S3 2.2865(9) . ?
Cu2 N9 2.191(2) . ?
Cu2 N7 1.945(2) . ?
Cu2 N8 1.992(2) . ?
Cu2 N6 2.043(2) . ?
S1 C39 1.726(3) . ?
S3 C13 1.730(3) . ?
S4 C13 1.737(3) . ?
S4 C14 1.796(4) . ?
Cl1 O1 1.396(3) . ?
Cl1 O3 1.420(3) . ?
Cl1 O4 1.411(3) . ?
Cl1 O2 1.382(4) . ?
S2 C39 1.733(3) . ?
S2 C40 1.791(4) . ?
Cl2 O8 1.368(4) . ?
Cl2 O7 1.409(4) . ?
Cl2 O5 1.329(4) . ?
Cl2 O6 1.384(4) . ?
N9 C19 1.353(4) . ?
N9 C15 1.326(4) . ?
N2 N5 1.374(3) . ?
N2 C32 1.291(3) . ?
N1 C31 1.357(3) . ?
N1 C27 1.325(4) . ?
N7 N10 1.378(3) . ?
N7 C6 1.297(4) . ?
N8 C20 1.357(4) . ?
N8 C26 1.320(4) . ?
N3 C46 1.361(4) . ?
N3 C52 1.321(4) . ?
N6 C5 1.352(4) . ?
N6 C1 1.331(4) . ?
N5 C39 1.309(4) . ?
N10 C13 1.303(4) . ?
N4 C45 1.357(4) . ?
N4 C41 1.322(4) . ?
C46 C45 1.420(4) . ?
C46 C47 1.407(4) . ?
C20 C19 1.423(4) . ?
C20 C21 1.415(4) . ?
C6 C5 1.474(4) . ?
C6 C7 1.478(4) . ?
C31 C32 1.479(4) . ?
C31 C30 1.382(4) . ?
C5 C4 1.371(4) . ?
C7 C8 1.380(4) . ?
C7 C12 1.387(5) . ?
C33 C34 1.383(4) . ?
C33 C32 1.478(4) . ?
C33 C38 1.389(4) . ?
C45 C44 1.403(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.366(5) . ?
C19 C18 1.405(4) . ?
C47 C50 1.389(5) . ?
C47 C48 1.428(5) . ?
C21 C24 1.383(5) . ?
C21 C22 1.429(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.384(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(5) . ?
C18 C17 1.397(6) . ?
C18 C23 1.430(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(5) . ?
C44 C49 1.432(5) . ?
C44 C43 1.401(5) . ?
C28 H28 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.352(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.353(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.360(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.344(6) . ?
C49 H49 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.395(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.360(6) . ?
C43 H43 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.351(6) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.332(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.367(5) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.392(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.394(5) . ?
C51 H51 0.9300 . ?
C23 H23 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.368(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.358(6) . ?
C37 H37 0.9300 . ?
C16 H16 0.9300 . ?
C10 H10 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
N2 Cu1 S1 83.45(7) . . ?
N2 Cu1 N1 79.31(9) . . ?
N2 Cu1 N3 177.39(10) . . ?
N2 Cu1 N4 99.12(9) . . ?
N1 Cu1 S1 148.10(7) . . ?
N1 Cu1 N4 107.03(9) . . ?
N3 Cu1 S1 98.94(7) . . ?
N3 Cu1 N1 99.02(9) . . ?
N3 Cu1 N4 79.40(9) . . ?
N4 Cu1 S1 102.04(6) . . ?
N9 Cu2 S3 106.46(7) . . ?
N7 Cu2 S3 84.19(7) . . ?
N7 Cu2 N9 100.12(10) . . ?
N7 Cu2 N8 179.47(10) . . ?
N7 Cu2 N6 80.34(10) . . ?
N8 Cu2 S3 96.13(7) . . ?
N8 Cu2 N9 80.20(10) . . ?
N8 Cu2 N6 99.23(10) . . ?
N6 Cu2 S3 158.13(7) . . ?
N6 Cu2 N9 91.48(10) . . ?
C39 S1 Cu1 92.50(10) . . ?
C13 S3 Cu2 93.46(10) . . ?
C13 S4 C14 103.25(17) . . ?
O1 Cl1 O3 107.9(2) . . ?
O1 Cl1 O4 110.4(2) . . ?
O4 Cl1 O3 110.6(2) . . ?
O2 Cl1 O1 111.5(3) . . ?
O2 Cl1 O3 107.7(3) . . ?
O2 Cl1 O4 108.7(3) . . ?
C39 S2 C40 102.31(16) . . ?
O8 Cl2 O7 107.4(3) . . ?
O8 Cl2 O6 109.8(3) . . ?
O5 Cl2 O8 111.6(3) . . ?
O5 Cl2 O7 110.8(4) . . ?
O5 Cl2 O6 111.3(4) . . ?
O6 Cl2 O7 105.7(3) . . ?
C19 N9 Cu2 108.91(19) . . ?
C15 N9 Cu2 132.2(2) . . ?
C15 N9 C19 118.8(3) . . ?
N5 N2 Cu1 122.35(17) . . ?
C32 N2 Cu1 119.04(19) . . ?
C32 N2 N5 118.6(2) . . ?
C31 N1 Cu1 112.17(17) . . ?
C27 N1 Cu1 129.4(2) . . ?
C27 N1 C31 118.2(3) . . ?
N10 N7 Cu2 122.99(18) . . ?
C6 N7 Cu2 118.1(2) . . ?
C6 N7 N10 118.9(2) . . ?
C20 N8 Cu2 114.4(2) . . ?
C26 N8 Cu2 126.6(2) . . ?
C26 N8 C20 118.9(3) . . ?
C46 N3 Cu1 115.57(19) . . ?
C52 N3 Cu1 125.7(2) . . ?
C52 N3 C46 118.7(3) . . ?
C5 N6 Cu2 111.51(19) . . ?
C1 N6 Cu2 128.1(2) . . ?
C1 N6 C5 118.7(3) . . ?
C39 N5 N2 111.1(2) . . ?
C13 N10 N7 111.5(2) . . ?
C45 N4 Cu1 109.83(18) . . ?
C41 N4 Cu1 131.7(2) . . ?
C41 N4 C45 118.3(3) . . ?
N3 C46 C45 117.9(2) . . ?
N3 C46 C47 121.7(3) . . ?
C47 C46 C45 120.4(3) . . ?
N8 C20 C19 118.8(2) . . ?
N8 C20 C21 121.3(3) . . ?
C21 C20 C19 119.8(3) . . ?
N7 C6 C5 113.9(2) . . ?
N7 C6 C7 123.7(3) . . ?
C5 C6 C7 122.4(3) . . ?
N1 C31 C32 114.6(2) . . ?
N1 C31 C30 121.6(3) . . ?
C30 C31 C32 123.8(3) . . ?
N6 C5 C6 114.9(2) . . ?
N6 C5 C4 121.8(3) . . ?
C4 C5 C6 123.2(3) . . ?
S3 C13 S4 114.60(17) . . ?
N10 C13 S3 126.8(2) . . ?
N10 C13 S4 118.6(2) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 C6 120.8(3) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 C38 119.1(3) . . ?
C38 C33 C32 120.6(3) . . ?
N4 C45 C46 117.3(2) . . ?
N4 C45 C44 122.6(3) . . ?
C44 C45 C46 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
N2 C32 C31 113.5(2) . . ?
N2 C32 C33 123.4(2) . . ?
C33 C32 C31 122.9(2) . . ?
C31 C30 H30 120.5 . . ?
C31 C30 C29 118.9(3) . . ?
C29 C30 H30 120.5 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
N9 C19 C20 117.4(3) . . ?
N9 C19 C18 122.3(3) . . ?
C18 C19 C20 120.3(3) . . ?
S1 C39 S2 115.41(16) . . ?
N5 C39 S1 127.3(2) . . ?
N5 C39 S2 117.3(2) . . ?
C46 C47 C48 118.2(3) . . ?
C50 C47 C46 117.8(3) . . ?
C50 C47 C48 124.0(3) . . ?
C20 C21 C22 118.2(4) . . ?
C24 C21 C20 117.6(3) . . ?
C24 C21 C22 124.2(3) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C33 C38 H38 120.4 . . ?
C37 C38 C33 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
N4 C41 H41 118.8 . . ?
N4 C41 C42 122.4(3) . . ?
C42 C41 H41 118.8 . . ?
C19 C18 C23 118.1(4) . . ?
C17 C18 C19 116.6(3) . . ?
C17 C18 C23 125.2(4) . . ?
N1 C27 H27 118.5 . . ?
N1 C27 C28 123.0(3) . . ?
C28 C27 H27 118.5 . . ?
C45 C44 C49 118.4(3) . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 C49 124.5(3) . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
N9 C15 H15 118.7 . . ?
N9 C15 C16 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
C21 C24 H24 119.7 . . ?
C25 C24 C21 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
N6 C1 H1 118.8 . . ?
N6 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C47 C50 H50 120.1 . . ?
C51 C50 C47 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 H49 119.3 . . ?
C48 C49 C44 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
N8 C26 H26 118.6 . . ?
N8 C26 C25 122.7(4) . . ?
C25 C26 H26 118.6 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.1 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C7 C12 H12 120.8 . . ?
C7 C12 C11 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
N3 C52 H52 118.9 . . ?
N3 C52 C51 122.2(3) . . ?
C51 C52 H52 118.9 . . ?
C50 C51 C52 119.8(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C18 C23 H23 119.1 . . ?
C22 C23 C18 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
S4 C14 H14A 109.5 . . ?
S4 C14 H14B 109.5 . . ?
S4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C40 H40A 109.5 . . ?
S2 C40 H40B 109.5 . . ?
S2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?

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 C39 S2 170.46(14) . . . . ?
Cu1 S1 C39 N5 -12.3(3) . . . . ?
Cu1 N2 N5 C39 14.4(3) . . . . ?
Cu1 N2 C32 C31 -7.8(3) . . . . ?
Cu1 N2 C32 C33 176.6(2) . . . . ?
Cu1 N1 C31 C32 9.5(3) . . . . ?
Cu1 N1 C31 C30 -172.3(2) . . . . ?
Cu1 N1 C27 C28 174.9(2) . . . . ?
Cu1 N3 C46 C45 2.1(3) . . . . ?
Cu1 N3 C46 C47 -177.2(2) . . . . ?
Cu1 N3 C52 C51 178.5(3) . . . . ?
Cu1 N4 C45 C46 -1.0(3) . . . . ?
Cu1 N4 C45 C44 177.5(2) . . . . ?
Cu1 N4 C41 C42 -177.2(2) . . . . ?
Cu2 S3 C13 S4 -172.50(15) . . . . ?
Cu2 S3 C13 N10 8.1(3) . . . . ?
Cu2 N9 C19 C20 3.9(3) . . . . ?
Cu2 N9 C19 C18 -176.1(2) . . . . ?
Cu2 N9 C15 C16 175.4(3) . . . . ?
Cu2 N7 N10 C13 -6.7(3) . . . . ?
Cu2 N7 C6 C5 2.1(3) . . . . ?
Cu2 N7 C6 C7 -179.1(2) . . . . ?
Cu2 N8 C20 C19 -4.1(3) . . . . ?
Cu2 N8 C20 C21 175.7(2) . . . . ?
Cu2 N8 C26 C25 -174.8(3) . . . . ?
Cu2 N6 C5 C6 -12.0(3) . . . . ?
Cu2 N6 C5 C4 164.7(2) . . . . ?
Cu2 N6 C1 C2 -163.3(3) . . . . ?
N9 C19 C18 C17 -0.3(5) . . . . ?
N9 C19 C18 C23 179.4(3) . . . . ?
N9 C15 C16 C17 0.3(6) . . . . ?
N2 N5 C39 S1 1.7(4) . . . . ?
N2 N5 C39 S2 178.83(19) . . . . ?
N1 C31 C32 N2 -1.7(3) . . . . ?
N1 C31 C32 C33 173.9(2) . . . . ?
N1 C31 C30 C29 -4.0(4) . . . . ?
N1 C27 C28 C29 -3.3(5) . . . . ?
N7 N10 C13 S3 -2.6(4) . . . . ?
N7 N10 C13 S4 178.0(2) . . . . ?
N7 C6 C5 N6 7.1(4) . . . . ?
N7 C6 C5 C4 -169.6(3) . . . . ?
N7 C6 C7 C8 -119.2(3) . . . . ?
N7 C6 C7 C12 58.2(4) . . . . ?
N8 C20 C19 N9 -0.2(4) . . . . ?
N8 C20 C19 C18 179.8(3) . . . . ?
N8 C20 C21 C24 -0.1(4) . . . . ?
N8 C20 C21 C22 -179.9(3) . . . . ?
N8 C26 C25 C24 -0.7(6) . . . . ?
N3 C46 C45 N4 -0.7(4) . . . . ?
N3 C46 C45 C44 -179.2(3) . . . . ?
N3 C46 C47 C50 -0.5(4) . . . . ?
N3 C46 C47 C48 179.5(3) . . . . ?
N3 C52 C51 C50 -2.6(6) . . . . ?
N6 C5 C4 C3 1.3(5) . . . . ?
N6 C1 C2 C3 1.1(6) . . . . ?
N5 N2 C32 C31 173.4(2) . . . . ?
N5 N2 C32 C33 -2.2(4) . . . . ?
N10 N7 C6 C5 -178.6(2) . . . . ?
N10 N7 C6 C7 0.2(4) . . . . ?
N4 C45 C44 C49 -178.9(3) . . . . ?
N4 C45 C44 C43 0.1(5) . . . . ?
N4 C41 C42 C43 1.1(6) . . . . ?
C46 N3 C52 C51 0.6(5) . . . . ?
C46 C45 C44 C49 -0.5(5) . . . . ?
C46 C45 C44 C43 178.6(3) . . . . ?
C46 C47 C50 C51 -1.5(5) . . . . ?
C46 C47 C48 C49 -0.2(5) . . . . ?
C20 N8 C26 C25 0.9(5) . . . . ?
C20 C19 C18 C17 179.8(3) . . . . ?
C20 C19 C18 C23 -0.5(4) . . . . ?
C20 C21 C24 C25 0.2(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C6 N7 N10 C13 174.1(3) . . . . ?
C6 C5 C4 C3 177.8(3) . . . . ?
C6 C7 C8 C9 176.8(3) . . . . ?
C6 C7 C12 C11 -177.2(3) . . . . ?
C31 N1 C27 C28 1.3(4) . . . . ?
C31 C30 C29 C28 2.0(5) . . . . ?
C5 N6 C1 C2 0.4(5) . . . . ?
C5 C6 C7 C8 59.5(4) . . . . ?
C5 C6 C7 C12 -123.1(3) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C7 C6 C5 N6 -171.7(3) . . . . ?
C7 C6 C5 C4 11.6(5) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C7 C12 C11 C10 0.9(6) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C33 C38 C37 C36 -1.0(5) . . . . ?
C45 N4 C41 C42 -1.7(5) . . . . ?
C45 C46 C47 C50 -179.8(3) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C45 C44 C49 C48 0.4(6) . . . . ?
C45 C44 C43 C42 -0.8(5) . . . . ?
C34 C33 C32 N2 119.2(3) . . . . ?
C34 C33 C32 C31 -55.9(4) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C32 N2 N5 C39 -166.8(3) . . . . ?
C32 C31 C30 C29 174.1(3) . . . . ?
C32 C33 C34 C35 -178.5(3) . . . . ?
C32 C33 C38 C37 179.0(3) . . . . ?
C30 C31 C32 N2 -179.9(3) . . . . ?
C30 C31 C32 C33 -4.3(4) . . . . ?
C30 C29 C28 C27 1.5(5) . . . . ?
C19 N9 C15 C16 -1.7(5) . . . . ?
C19 C20 C21 C24 179.7(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C19 C18 C17 C16 -1.2(5) . . . . ?
C19 C18 C23 C22 1.4(5) . . . . ?
C47 C46 C45 N4 178.7(3) . . . . ?
C47 C46 C45 C44 0.2(4) . . . . ?
C47 C50 C51 C52 2.9(6) . . . . ?
C47 C48 C49 C44 -0.1(6) . . . . ?
C21 C20 C19 N9 -180.0(3) . . . . ?
C21 C20 C19 C18 0.0(4) . . . . ?
C21 C24 C25 C26 0.2(6) . . . . ?
C21 C22 C23 C18 -1.6(6) . . . . ?
C4 C3 C2 C1 -1.4(6) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C38 C33 C34 C35 -0.1(5) . . . . ?
C38 C33 C32 N2 -59.2(4) . . . . ?
C38 C33 C32 C31 125.6(3) . . . . ?
C41 N4 C45 C46 -177.4(3) . . . . ?
C41 N4 C45 C44 1.1(4) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C18 C17 C16 C15 1.2(6) . . . . ?
C27 N1 C31 C32 -175.9(2) . . . . ?
C27 N1 C31 C30 2.4(4) . . . . ?
C15 N9 C19 C20 -178.3(3) . . . . ?
C15 N9 C19 C18 1.7(4) . . . . ?
C24 C21 C22 C23 -178.9(4) . . . . ?
C1 N6 C5 C6 -178.4(3) . . . . ?
C1 N6 C5 C4 -1.6(4) . . . . ?
C50 C47 C48 C49 179.7(4) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C48 C47 C50 C51 178.5(4) . . . . ?
C49 C44 C43 C42 178.2(4) . . . . ?
C26 N8 C20 C19 179.8(3) . . . . ?
C26 N8 C20 C21 -0.5(4) . . . . ?
C17 C18 C23 C22 -179.0(4) . . . . ?
C43 C44 C49 C48 -178.5(4) . . . . ?
C22 C21 C24 C25 -179.9(3) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
C12 C11 C10 C9 -1.5(7) . . . . ?
C52 N3 C46 C45 -179.8(3) . . . . ?
C52 N3 C46 C47 0.9(4) . . . . ?
C23 C18 C17 C16 179.1(4) . . . . ?
C14 S4 C13 S3 179.0(2) . . . . ?
C14 S4 C13 N10 -1.5(3) . . . . ?
C40 S2 C39 S1 178.2(2) . . . . ?
C40 S2 C39 N5 0.7(3) . . . . ?

_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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2213933'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H17 Cl Cu N6 O4 S2'
_chemical_formula_weight         556.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.091(2)
_cell_length_b                   27.271(7)
_cell_length_c                   11.092(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.960(3)
_cell_angle_gamma                90
_cell_volume                     2285.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6068
_cell_measurement_theta_min      2.103
_cell_measurement_theta_max      29.204

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70833
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         29.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6068
_reflns_number_gt                3777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.4333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6068
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N3 N 0.6970(3) 0.08129(9) 0.0846(2) 0.0427(6) Uani 1 1 d . . . . .
N2 N 0.8245(3) 0.16253(9) 0.4013(2) 0.0458(6) Uani 1 1 d . . . . .
N1 N 0.9647(4) 0.16501(9) 0.2226(3) 0.0488(6) Uani 1 1 d . . . . .
C6 C 0.5975(4) 0.13179(11) 0.4441(3) 0.0440(7) Uani 1 1 d . . . . .
C13 C 0.9141(4) 0.02326(11) 0.2077(3) 0.0453(7) Uani 1 1 d . . . . .
N5 N 0.7318(3) 0.16154(10) 0.4852(2) 0.0481(6) Uani 1 1 d . . . . .
C12 C 0.7770(4) 0.03678(10) 0.0891(3) 0.0401(7) Uani 1 1 d . . . . .
C5 C 0.9488(4) 0.19410(11) 0.4224(3) 0.0474(7) Uani 1 1 d . . . . .
H5 H 0.982803 0.215423 0.492424 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7285(4) 0.00507(12) -0.0184(3) 0.0486(8) Uani 1 1 d . . . . .
C4 C 1.0303(4) 0.19320(11) 0.3267(3) 0.0463(7) Uani 1 1 d . . . . .
N4 N 0.9569(3) 0.05587(10) 0.3072(3) 0.0480(6) Uani 1 1 d . . . . .
N6 N 1.1751(3) 0.21776(10) 0.3255(3) 0.0537(7) Uani 1 1 d . . . . .
C9 C 0.5134(5) 0.06467(14) -0.1340(3) 0.0575(9) Uani 1 1 d . . . . .
H9 H 0.422620 0.074944 -0.208357 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5690(4) 0.09423(13) -0.0242(3) 0.0513(8) Uani 1 1 d . . . . .
H8 H 0.513866 0.124374 -0.027360 0.062 Uiso 1 1 calc R U . . .
C2 C 1.2033(5) 0.20420(14) 0.2163(4) 0.0627(10) Uani 1 1 d . . . . .
H2 H 1.293646 0.215182 0.189705 0.075 Uiso 1 1 calc R U . . .
C1 C 1.0744(5) 0.17156(13) 0.1535(4) 0.0609(9) Uani 1 1 d . . . . .
H1 H 1.062167 0.156088 0.076056 0.073 Uiso 1 1 calc R U . . .
C19 C 1.0881(4) 0.04403(15) 0.4167(4) 0.0629(10) Uani 1 1 d . . . . .
H19 H 1.119434 0.066050 0.485254 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8159(5) -0.04118(13) -0.0052(4) 0.0642(10) Uani 1 1 d . . . . .
H16 H 0.784703 -0.062531 -0.075222 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5938(5) 0.02058(14) -0.1311(3) 0.0567(9) Uani 1 1 d . . . . .
H10 H 0.559035 0.000752 -0.204106 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9983(5) -0.02278(12) 0.2164(4) 0.0570(9) Uani 1 1 d . . . . .
O1 O 0.8156(4) -0.14986(12) 0.2906(3) 0.0941(10) Uani 1 1 d . . . . .
C15 C 0.9423(5) -0.05439(13) 0.1064(5) 0.0702(12) Uani 1 1 d . . . . .
H15 H 0.994902 -0.085052 0.112352 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5795(5) 0.16346(14) 0.6739(3) 0.0616(9) Uani 1 1 d . . . . .
H7A H 0.518352 0.162891 0.733844 0.092 Uiso 1 1 calc R U . . .
H7B H 0.697926 0.151517 0.715672 0.092 Uiso 1 1 calc R U . . .
H7C H 0.583323 0.196470 0.644965 0.092 Uiso 1 1 calc R U . . .
C18 C 1.1801(5) -0.00040(18) 0.4318(4) 0.0782(13) Uani 1 1 d . . . . .
H18 H 1.272569 -0.007231 0.508657 0.094 Uiso 1 1 calc R U . . .
C17 C 1.1336(5) -0.03346(16) 0.3338(5) 0.0763(12) Uani 1 1 d . . . . .
H17 H 1.192086 -0.063414 0.344741 0.092 Uiso 1 1 calc R U . . .
C3 C 1.2830(5) 0.25129(15) 0.4257(4) 0.0747(12) Uani 1 1 d . . . . .
H3A H 1.377791 0.263896 0.401816 0.112 Uiso 1 1 calc R U . . .
H3B H 1.210889 0.277957 0.434772 0.112 Uiso 1 1 calc R U . . .
H3C H 1.331165 0.234036 0.506170 0.112 Uiso 1 1 calc R U . . .
O3 O 0.8764(6) -0.23323(12) 0.2763(3) 0.1186(14) Uani 1 1 d . . . . .
O2 O 0.9550(5) -0.17651(14) 0.1568(4) 0.1254(14) Uani 1 1 d . . . . .
O4 O 0.6598(5) -0.19509(14) 0.1073(4) 0.1304(16) Uani 1 1 d . . . . .
Cu1 Cu 0.77381(5) 0.12002(2) 0.24967(4) 0.04402(14) Uani 1 1 d . . . . .
S2 S 0.46516(11) 0.12518(3) 0.53810(9) 0.0542(2) Uani 1 1 d . . . . .
S1 S 0.53402(11) 0.09716(3) 0.30333(9) 0.0540(2) Uani 1 1 d . . . . .
Cl4 Cl 0.82451(12) -0.18882(3) 0.20785(9) 0.0583(2) Uani 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
N3 C8 1.327(4) . ?
N3 C12 1.368(4) . ?
N3 Cu1 2.010(2) . ?
N2 C5 1.280(4) . ?
N2 N5 1.389(3) . ?
N2 Cu1 1.961(3) . ?
N1 C4 1.330(4) . ?
N1 C1 1.376(4) . ?
N1 Cu1 2.077(3) . ?
C6 N5 1.301(4) . ?
C6 S1 1.738(3) . ?
C6 S2 1.751(3) . ?
C13 N4 1.362(4) . ?
C13 C14 1.415(4) . ?
C13 C12 1.433(4) . ?
C12 C11 1.410(4) . ?
C5 C4 1.436(4) . ?
C11 C10 1.398(5) . ?
C11 C16 1.428(5) . ?
C4 N6 1.353(4) . ?
N4 C19 1.336(4) . ?
N4 Cu1 2.233(3) . ?
N6 C2 1.362(5) . ?
N6 C3 1.462(5) . ?
C9 C10 1.362(5) . ?
C9 C8 1.394(5) . ?
C2 C1 1.359(5) . ?
C19 C18 1.400(6) . ?
C16 C15 1.343(6) . ?
C14 C17 1.400(6) . ?
C14 C15 1.428(5) . ?
O1 Cl4 1.423(3) . ?
C7 S2 1.794(4) . ?
C18 C17 1.358(6) . ?
O3 Cl4 1.411(3) . ?
O2 Cl4 1.406(3) . ?
O4 Cl4 1.409(3) . ?
Cu1 S1 2.3095(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
C8 N3 C12 118.3(3) . . ?
C8 N3 Cu1 125.1(2) . . ?
C12 N3 Cu1 116.5(2) . . ?
C5 N2 N5 117.9(3) . . ?
C5 N2 Cu1 117.6(2) . . ?
N5 N2 Cu1 124.42(18) . . ?
C4 N1 C1 105.7(3) . . ?
C4 N1 Cu1 107.6(2) . . ?
C1 N1 Cu1 144.9(2) . . ?
N5 C6 S1 126.5(2) . . ?
N5 C6 S2 117.9(2) . . ?
S1 C6 S2 115.58(17) . . ?
N4 C13 C14 123.2(3) . . ?
N4 C13 C12 117.7(3) . . ?
C14 C13 C12 119.1(3) . . ?
C6 N5 N2 111.2(3) . . ?
N3 C12 C11 121.9(3) . . ?
N3 C12 C13 117.5(3) . . ?
C11 C12 C13 120.5(3) . . ?
N2 C5 C4 113.1(3) . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C16 123.9(3) . . ?
C12 C11 C16 118.5(3) . . ?
N1 C4 N6 110.9(3) . . ?
N1 C4 C5 120.3(3) . . ?
N6 C4 C5 128.8(3) . . ?
C19 N4 C13 117.9(3) . . ?
C19 N4 Cu1 132.8(3) . . ?
C13 N4 Cu1 109.2(2) . . ?
C4 N6 C2 107.2(3) . . ?
C4 N6 C3 125.9(3) . . ?
C2 N6 C3 126.9(3) . . ?
C10 C9 C8 119.2(3) . . ?
N3 C8 C9 123.0(3) . . ?
C1 C2 N6 106.9(3) . . ?
C2 C1 N1 109.3(3) . . ?
N4 C19 C18 122.2(4) . . ?
C15 C16 C11 121.1(4) . . ?
C9 C10 C11 120.1(3) . . ?
C17 C14 C13 116.4(4) . . ?
C17 C14 C15 124.9(4) . . ?
C13 C14 C15 118.6(3) . . ?
C16 C15 C14 122.0(3) . . ?
C17 C18 C19 119.7(4) . . ?
C18 C17 C14 120.5(4) . . ?
N2 Cu1 N3 173.39(10) . . ?
N2 Cu1 N1 80.59(10) . . ?
N3 Cu1 N1 100.51(10) . . ?
N2 Cu1 N4 107.70(10) . . ?
N3 Cu1 N4 78.81(10) . . ?
N1 Cu1 N4 93.02(10) . . ?
N2 Cu1 S1 82.88(8) . . ?
N3 Cu1 S1 94.49(8) . . ?
N1 Cu1 S1 159.00(8) . . ?
N4 Cu1 S1 104.32(7) . . ?
C6 S2 C7 101.46(16) . . ?
C6 S1 Cu1 94.54(11) . . ?
O2 Cl4 O4 110.1(3) . . ?
O2 Cl4 O3 107.4(3) . . ?
O4 Cl4 O3 109.7(2) . . ?
O2 Cl4 O1 107.5(2) . . ?
O4 Cl4 O1 110.4(2) . . ?
O3 Cl4 O1 111.6(2) . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068

