# 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 2020

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

data_complex1-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2001075'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 Cl2 Cu N3, C H4 O'
_chemical_formula_sum            'C16 H15 Cl2 Cu N3 O'
_chemical_formula_weight         399.75
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'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.575(5)
_cell_length_b                   8.789(5)
_cell_length_c                   19.045(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.140(5)
_cell_angle_gamma                90
_cell_volume                     1593.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3246
_cell_measurement_theta_min      2.139
_cell_measurement_theta_max      26.584

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.712
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
;
SADABS-v.2.10 was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18945
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         26.584
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3246
_reflns_number_gt                2163
_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       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0635P)²+0.8584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3246
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Cu1 Cu 0.21280(6) 0.13725(6) 0.12568(3) 0.02512(19) Uani 1 1 d . . . . .
Cl1 Cl 0.39359(13) 0.34431(12) 0.12271(6) 0.0385(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15950(12) 0.11289(13) 0.23739(6) 0.0323(3) Uani 1 1 d . . . . .
N2 N 0.2007(4) 0.0818(4) 0.02372(18) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.3595(4) -0.0312(4) 0.12878(18) 0.0268(8) Uani 1 1 d . . . . .
N1 N 0.0425(4) 0.2612(4) 0.08941(18) 0.0256(8) Uani 1 1 d . . . . .
C1 C -0.0370(5) 0.3486(5) 0.1254(2) 0.0290(10) Uani 1 1 d . . . . .
H1 H -0.0155 0.3557 0.1752 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2849(5) -0.0221(5) 0.0060(2) 0.0270(10) Uani 1 1 d . . . . .
C9 C -0.1017(5) 0.3356(4) -0.0188(2) 0.0277(10) Uani 1 1 d . . . . .
C4 C -0.1246(5) 0.3216(5) -0.0937(2) 0.0320(11) Uani 1 1 d . . . . .
H4 H -0.1987 0.3764 -0.1196 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0961(5) 0.1576(4) -0.0201(2) 0.0241(10) Uani 1 1 d . . . . .
C8 C 0.0114(4) 0.2538(4) 0.0173(2) 0.0230(9) Uani 1 1 d . . . . .
C11 C 0.3787(5) -0.0868(5) 0.0640(2) 0.0283(10) Uani 1 1 d . . . . .
C5 C -0.0388(5) 0.2282(5) -0.1287(2) 0.0354(11) Uani 1 1 d . . . . .
H5 H -0.0554 0.2204 -0.1786 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0709(5) 0.1453(5) -0.0936(2) 0.0327(11) Uani 1 1 d . . . . .
H6 H 0.1277 0.0814 -0.1190 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5538(5) -0.2579(5) 0.1136(3) 0.0437(13) Uani 1 1 d . . . . .
H13 H 0.6201 -0.3367 0.1090 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4747(5) -0.2009(5) 0.0539(3) 0.0366(12) Uani 1 1 d . . . . .
H12 H 0.4860 -0.2385 0.0081 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1837(5) 0.4264(5) 0.0215(2) 0.0302(11) Uani 1 1 d . . . . .
H3 H -0.2602 0.4836 -0.0007 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4366(5) -0.0863(5) 0.1853(3) 0.0342(11) Uani 1 1 d . . . . .
H15 H 0.4236 -0.0473 0.2307 0.041 Uiso 1 1 calc R U . . .
C2 C -0.1518(5) 0.4314(5) 0.0930(3) 0.0344(11) Uani 1 1 d . . . . .
H2 H -0.2075 0.4910 0.1210 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5368(5) -0.2008(6) 0.1794(3) 0.0422(13) Uani 1 1 d . . . . .
H14 H 0.5919 -0.2383 0.2202 0.051 Uiso 1 1 calc R U . . .
O1 O 0.6698(4) 0.1393(4) 0.1449(2) 0.0473(10) Uani 1 1 d . . . . .
C16 C 0.7350(6) 0.1407(7) 0.2160(3) 0.0543(15) Uani 1 1 d . . . . .
H16A H 0.7552 0.2459 0.2308 0.082 Uiso 1 1 calc R U . . .
H16B H 0.8227 0.0825 0.2189 0.082 Uiso 1 1 calc R U . . .
H16C H 0.6716 0.0945 0.2471 0.082 Uiso 1 1 calc R U . . .
H17 H 0.598(7) 0.209(7) 0.134(3) 0.08(2) Uiso 1 1 d . . . . .
H10 H 0.292(4) -0.067(4) -0.051(2) 0.019(10) 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 N2 1.993(3) . ?
Cu1 N1 2.021(3) . ?
Cu1 N3 2.037(4) . ?
Cu1 Cl2 2.2505(13) . ?
Cu1 Cl1 2.5164(16) . ?
N2 C10 1.287(5) . ?
N2 C7 1.402(5) . ?
N3 C15 1.330(5) . ?
N3 C11 1.357(6) . ?
N1 C1 1.323(5) . ?
N1 C8 1.376(5) . ?
C1 C2 1.405(6) . ?
C1 H1 0.9500 . ?
C10 C11 1.462(6) . ?
C10 H10 1.16(4) . ?
C9 C3 1.404(6) . ?
C9 C8 1.414(6) . ?
C9 C4 1.426(6) . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C7 C6 1.399(6) . ?
C7 C8 1.416(6) . ?
C11 C12 1.389(6) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C13 C14 1.375(7) . ?
C13 C12 1.390(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C3 C2 1.364(6) . ?
C3 H3 0.9500 . ?
C15 C14 1.403(7) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
O1 C16 1.429(6) . ?
O1 H17 0.93(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 80.67(14) . . ?
N2 Cu1 N3 79.56(14) . . ?
N1 Cu1 N3 158.50(14) . . ?
N2 Cu1 Cl2 154.45(11) . . ?
N1 Cu1 Cl2 96.78(10) . . ?
N3 Cu1 Cl2 97.40(10) . . ?
N2 Cu1 Cl1 97.09(11) . . ?
N1 Cu1 Cl1 97.73(11) . . ?
N3 Cu1 Cl1 93.01(11) . . ?
Cl2 Cu1 Cl1 108.43(5) . . ?
C10 N2 C7 127.5(4) . . ?
C10 N2 Cu1 117.1(3) . . ?
C7 N2 Cu1 115.3(3) . . ?
C15 N3 C11 119.2(4) . . ?
C15 N3 Cu1 127.5(3) . . ?
C11 N3 Cu1 113.3(3) . . ?
C1 N1 C8 118.0(4) . . ?
C1 N1 Cu1 128.6(3) . . ?
C8 N1 Cu1 113.4(3) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N2 C10 C11 115.5(4) . . ?
N2 C10 H10 125.8(19) . . ?
C11 C10 H10 118.8(19) . . ?
C3 C9 C8 117.8(4) . . ?
C3 C9 C4 124.1(4) . . ?
C8 C9 C4 118.0(4) . . ?
C5 C4 C9 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C9 C4 H4 120.1 . . ?
C6 C7 N2 126.5(4) . . ?
C6 C7 C8 120.2(4) . . ?
N2 C7 C8 113.3(4) . . ?
N1 C8 C7 117.1(4) . . ?
N1 C8 C9 122.3(4) . . ?
C7 C8 C9 120.6(4) . . ?
N3 C11 C12 122.8(4) . . ?
N3 C11 C10 114.5(4) . . ?
C12 C11 C10 122.6(4) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C11 C12 C13 117.2(5) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C2 C3 C9 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C9 C3 H3 120.5 . . ?
N3 C15 C14 121.4(5) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C13 C14 C15 118.9(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 O1 H17 117(4) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C8 N1 C1 C2 1.0(6) . . . . ?
Cu1 N1 C1 C2 178.8(3) . . . . ?
C7 N2 C10 C11 -176.8(4) . . . . ?
Cu1 N2 C10 C11 0.3(5) . . . . ?
C3 C9 C4 C5 -179.5(4) . . . . ?
C8 C9 C4 C5 1.1(6) . . . . ?
C10 N2 C7 C6 -6.4(7) . . . . ?
Cu1 N2 C7 C6 176.4(3) . . . . ?
C10 N2 C7 C8 173.4(4) . . . . ?
Cu1 N2 C7 C8 -3.8(4) . . . . ?
C1 N1 C8 C7 -178.9(4) . . . . ?
Cu1 N1 C8 C7 2.9(4) . . . . ?
C1 N1 C8 C9 -0.2(6) . . . . ?
Cu1 N1 C8 C9 -178.3(3) . . . . ?
C6 C7 C8 N1 -179.6(4) . . . . ?
N2 C7 C8 N1 0.5(5) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
N2 C7 C8 C9 -178.2(4) . . . . ?
C3 C9 C8 N1 -0.1(6) . . . . ?
C4 C9 C8 N1 179.4(4) . . . . ?
C3 C9 C8 C7 178.6(4) . . . . ?
C4 C9 C8 C7 -1.9(6) . . . . ?
C15 N3 C11 C12 0.8(6) . . . . ?
Cu1 N3 C11 C12 179.3(3) . . . . ?
C15 N3 C11 C10 177.9(4) . . . . ?
Cu1 N3 C11 C10 -3.7(4) . . . . ?
N2 C10 C11 N3 2.3(6) . . . . ?
N2 C10 C11 C12 179.3(4) . . . . ?
C9 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
N2 C7 C6 C5 179.4(4) . . . . ?
C8 C7 C6 C5 -0.4(6) . . . . ?
N3 C11 C12 C13 -0.4(7) . . . . ?
C10 C11 C12 C13 -177.2(4) . . . . ?
C14 C13 C12 C11 -0.6(7) . . . . ?
C8 C9 C3 C2 -0.4(6) . . . . ?
C4 C9 C3 C2 -179.8(4) . . . . ?
C11 N3 C15 C14 -0.3(7) . . . . ?
Cu1 N3 C15 C14 -178.4(3) . . . . ?
C9 C3 C2 C1 1.1(7) . . . . ?
N1 C1 C2 C3 -1.5(7) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
N3 C15 C14 C13 -0.7(7) . . . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 2001077'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cl2 Cu N4'
_chemical_formula_sum            'C14 H12 Cl2 Cu N4'
_chemical_formula_weight         370.72
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'
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      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.7255(19)
_cell_length_b                   23.788(7)
_cell_length_c                   9.162(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.396(10)
_cell_angle_gamma                90
_cell_volume                     1431.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2890
_cell_measurement_theta_min      1.712
_cell_measurement_theta_max      26.316

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   
;
SADABS-v.2.10 was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16657
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         26.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2890
_reflns_number_gt                1908
_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       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2890
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Cu1 Cu 0.61756(9) 0.12869(3) 0.63066(8) 0.0336(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8325(2) 0.14564(6) 0.88959(15) 0.0358(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8331(2) 0.14272(7) 0.47776(17) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.3759(6) 0.1121(2) 0.7191(5) 0.0320(11) Uani 1 1 d . . . . .
N3 N 0.4721(6) 0.2035(2) 0.5970(5) 0.0347(12) Uani 1 1 d . . . . .
N1 N 0.6409(6) 0.0431(2) 0.6503(5) 0.0353(12) Uani 1 1 d . . . . .
N4 N 0.2229(7) 0.2557(2) 0.6491(5) 0.0360(12) Uani 1 1 d . . . . .
C7 C 0.3608(8) 0.0566(3) 0.7684(6) 0.0326(13) Uani 1 1 d . . . . .
C13 C 0.3338(9) 0.2894(3) 0.5737(6) 0.0372(14) Uani 1 1 d . . . . .
H13 H 0.3092 0.3279 0.5487 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5051(7) 0.0199(2) 0.7272(6) 0.0301(13) Uani 1 1 d . . . . .
C14 C 0.4868(9) 0.2565(3) 0.5418(7) 0.0389(14) Uani 1 1 d . . . . .
H14 H 0.5870 0.2686 0.4897 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3108(8) 0.2043(3) 0.6617(6) 0.0360(14) Uani 1 1 d . . . . .
C10 C 0.2517(8) 0.1537(3) 0.7261(6) 0.0340(13) Uani 1 1 d . . . . .
C6 C 0.2224(8) 0.0362(3) 0.8484(6) 0.0378(15) Uani 1 1 d . . . . .
H6 H 0.1245 0.0605 0.8759 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2299(8) -0.0210(3) 0.8879(6) 0.0380(14) Uani 1 1 d . . . . .
H5 H 0.1386 -0.0346 0.9457 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6489(8) -0.0723(3) 0.7134(7) 0.0401(15) Uani 1 1 d . . . . .
H3 H 0.6517 -0.1115 0.7330 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3633(8) -0.0577(3) 0.8462(6) 0.0408(15) Uani 1 1 d . . . . .
H4 H 0.3618 -0.0963 0.8723 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0505(9) 0.2733(3) 0.7149(7) 0.0414(15) Uani 1 1 d . . . . .
H12A H -0.0299 0.2402 0.7296 0.062 Uiso 1 1 calc R U . . .
H12B H -0.0356 0.2998 0.6475 0.062 Uiso 1 1 calc R U . . .
H12C H 0.1027 0.2915 0.8115 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5058(8) -0.0373(3) 0.7627(6) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.7750(8) 0.0089(3) 0.6065(6) 0.0391(15) Uani 1 1 d . . . . .
H1 H 0.8681 0.0244 0.5527 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7831(8) -0.0491(3) 0.6373(7) 0.0411(15) Uani 1 1 d . . . . .
H2 H 0.8813 -0.0720 0.6055 0.049 Uiso 1 1 calc R U . . .
H10 H 0.128(9) 0.145(2) 0.776(6) 0.034(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.005(4) . ?
Cu1 N3 2.022(5) . ?
Cu1 N1 2.046(5) . ?
Cu1 Cl2 2.2467(16) . ?
Cu1 Cl1 2.5313(16) . ?
N2 C10 1.305(7) . ?
N2 C7 1.406(7) . ?
N3 C11 1.343(7) . ?
N3 C14 1.371(7) . ?
N1 C1 1.338(7) . ?
N1 C8 1.383(7) . ?
N4 C11 1.352(8) . ?
N4 C13 1.378(7) . ?
N4 C12 1.478(7) . ?
C7 C6 1.390(7) . ?
C7 C8 1.414(8) . ?
C13 C14 1.374(8) . ?
C13 H13 0.9500 . ?
C8 C9 1.400(8) . ?
C14 H14 0.9500 . ?
C11 C10 1.435(8) . ?
C10 H10 1.05(6) . ?
C6 C5 1.407(8) . ?
C6 H6 0.9500 . ?
C5 C4 1.363(8) . ?
C5 H5 0.9500 . ?
C3 C2 1.370(8) . ?
C3 C9 1.418(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.433(8) . ?
C4 H4 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 C2 1.408(9) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 80.04(19) . . ?
N2 Cu1 N1 79.77(19) . . ?
N3 Cu1 N1 156.08(17) . . ?
N2 Cu1 Cl2 165.67(13) . . ?
N3 Cu1 Cl2 97.48(14) . . ?
N1 Cu1 Cl2 98.91(14) . . ?
N2 Cu1 Cl1 90.11(13) . . ?
N3 Cu1 Cl1 99.39(13) . . ?
N1 Cu1 Cl1 93.35(13) . . ?
Cl2 Cu1 Cl1 104.21(6) . . ?
C10 N2 C7 127.2(5) . . ?
C10 N2 Cu1 117.0(4) . . ?
C7 N2 Cu1 115.8(4) . . ?
C11 N3 C14 106.2(5) . . ?
C11 N3 Cu1 110.9(4) . . ?
C14 N3 Cu1 142.7(4) . . ?
C1 N1 C8 118.1(5) . . ?
C1 N1 Cu1 128.5(4) . . ?
C8 N1 Cu1 113.3(4) . . ?
C11 N4 C13 107.2(5) . . ?
C11 N4 C12 126.0(5) . . ?
C13 N4 C12 126.6(5) . . ?
C6 C7 N2 126.8(5) . . ?
C6 C7 C8 120.1(6) . . ?
N2 C7 C8 113.1(5) . . ?
C14 C13 N4 106.6(5) . . ?
C14 C13 H13 126.7 . . ?
N4 C13 H13 126.7 . . ?
N1 C8 C9 122.5(5) . . ?
N1 C8 C7 117.1(5) . . ?
C9 C8 C7 120.4(5) . . ?
N3 C14 C13 109.2(5) . . ?
N3 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
N3 C11 N4 110.8(5) . . ?
N3 C11 C10 119.4(5) . . ?
N4 C11 C10 129.8(5) . . ?
N2 C10 C11 112.3(5) . . ?
N2 C10 H10 116(3) . . ?
C11 C10 H10 132(3) . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C4 C5 C6 122.4(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C2 C3 C9 119.5(6) . . ?
C2 C3 H3 120.3 . . ?
C9 C3 H3 120.3 . . ?
C5 C4 C9 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C9 C4 H4 120.3 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 C3 117.8(5) . . ?
C8 C9 C4 118.9(5) . . ?
C3 C9 C4 123.3(6) . . ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N2 C7 C6 -7.2(9) . . . . ?
Cu1 N2 C7 C6 172.1(4) . . . . ?
C10 N2 C7 C8 172.3(5) . . . . ?
Cu1 N2 C7 C8 -8.5(6) . . . . ?
C11 N4 C13 C14 0.5(6) . . . . ?
C12 N4 C13 C14 175.9(5) . . . . ?
C1 N1 C8 C9 1.2(8) . . . . ?
Cu1 N1 C8 C9 -175.2(4) . . . . ?
C1 N1 C8 C7 -178.1(4) . . . . ?
Cu1 N1 C8 C7 5.5(6) . . . . ?
C6 C7 C8 N1 -178.8(4) . . . . ?
N2 C7 C8 N1 1.7(7) . . . . ?
C6 C7 C8 C9 1.9(8) . . . . ?
N2 C7 C8 C9 -177.6(5) . . . . ?
C11 N3 C14 C13 0.1(6) . . . . ?
Cu1 N3 C14 C13 -172.3(5) . . . . ?
N4 C13 C14 N3 -0.4(6) . . . . ?
C14 N3 C11 N4 0.2(6) . . . . ?
Cu1 N3 C11 N4 175.3(4) . . . . ?
C14 N3 C11 C10 177.9(5) . . . . ?
Cu1 N3 C11 C10 -7.0(6) . . . . ?
C13 N4 C11 N3 -0.4(6) . . . . ?
C12 N4 C11 N3 -175.9(5) . . . . ?
C13 N4 C11 C10 -177.8(6) . . . . ?
C12 N4 C11 C10 6.7(9) . . . . ?
C7 N2 C10 C11 -178.5(5) . . . . ?
Cu1 N2 C10 C11 2.3(6) . . . . ?
N3 C11 C10 N2 3.4(7) . . . . ?
N4 C11 C10 N2 -179.4(5) . . . . ?
N2 C7 C6 C5 179.8(5) . . . . ?
C8 C7 C6 C5 0.4(8) . . . . ?
C7 C6 C5 C4 -2.3(8) . . . . ?
C6 C5 C4 C9 1.8(9) . . . . ?
N1 C8 C9 C3 -1.7(8) . . . . ?
C7 C8 C9 C3 177.6(5) . . . . ?
N1 C8 C9 C4 178.3(5) . . . . ?
C7 C8 C9 C4 -2.4(8) . . . . ?
C2 C3 C9 C8 1.7(8) . . . . ?
C2 C3 C9 C4 -178.3(5) . . . . ?
C5 C4 C9 C8 0.5(8) . . . . ?
C5 C4 C9 C3 -179.4(5) . . . . ?
C8 N1 C1 C2 -0.6(8) . . . . ?
Cu1 N1 C1 C2 175.1(4) . . . . ?
C9 C3 C2 C1 -1.2(9) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?

_refine_diff_density_max         1.339
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_complex2-H2O
_database_code_depnum_ccdc_archive 'CCDC 2001076'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Cl2 Cu N4, O'
_chemical_formula_sum            'C18 H14 Cl2 Cu N4 O'
_chemical_formula_weight         436.77
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'

_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                   8.706(6)
_cell_length_b                   9.442(8)
_cell_length_c                   11.725(9)
_cell_angle_alpha                94.12(5)
_cell_angle_beta                 98.00(4)
_cell_angle_gamma                109.84(5)
_cell_volume                     890.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3127
_cell_measurement_theta_min      2.312
_cell_measurement_theta_max      25.410

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             442
_exptl_transmission_factor_min   0.831
_exptl_transmission_factor_max   0.884
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.541
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-v.2.10 was used for absorption correction.
;
_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 SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7704
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         25.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3127
_reflns_number_gt                2333
_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       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1210P)²+2.8240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3127
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2289
_refine_ls_wR_factor_gt          0.2084
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Cu1 Cu 0.15884(10) 0.64369(10) 0.16039(8) 0.0541(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3893(2) 0.6120(2) 0.11758(19) 0.0639(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2679(3) 0.8792(2) 0.30331(17) 0.0642(5) Uani 1 1 d . . . . .
C11 C -0.0722(8) 0.7272(8) 0.0153(6) 0.0470(15) Uani 1 1 d . . . . .
N2 N -0.0920(9) 0.5870(7) 0.1667(6) 0.0638(17) Uani 1 1 d . . . . .
N4 N -0.1102(8) 0.8042(8) -0.0657(6) 0.0625(16) Uani 1 1 d . . . . .
N3 N 0.0916(8) 0.7352(8) 0.0243(6) 0.0639(17) Uani 1 1 d . . . . .
N1 N 0.1183(9) 0.4931(8) 0.2841(7) 0.074(2) Uani 1 1 d . . . . .
C13 C 0.0351(8) 0.8722(8) -0.1184(6) 0.0514(17) Uani 1 1 d . . . . .
C10 C -0.1668(11) 0.6397(10) 0.0972(8) 0.067(2) Uani 1 1 d . . . . .
C8 C -0.0364(11) 0.4421(9) 0.3141(8) 0.067(2) Uani 1 1 d . . . . .
C7 C -0.1450(10) 0.4931(9) 0.2492(7) 0.0594(19) Uani 1 1 d . . . . .
C9 C -0.0775(10) 0.3474(9) 0.3944(8) 0.065(2) Uani 1 1 d . . . . .
C18 C 0.1506(11) 0.8216(9) -0.0559(7) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.3151(10) 0.8696(10) -0.0832(9) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.3979 0.8387 -0.0465 0.087 Uiso 1 1 calc R U . . .
C1 C 0.2299(12) 0.4414(12) 0.3461(8) 0.077(3) Uani 1 1 d . . . . .
H1 H 0.3371 0.4738 0.3299 0.093 Uiso 1 1 calc R U . . .
C12 C -0.2660(10) 0.8179(11) -0.1022(8) 0.072(2) Uani 1 1 d . . . . .
H12A H -0.3385 0.7267 -0.1504 0.107 Uiso 1 1 calc R U . . .
H12B H -0.2515 0.9027 -0.1454 0.107 Uiso 1 1 calc R U . . .
H12C H -0.3136 0.8335 -0.0354 0.107 Uiso 1 1 calc R U . . .
C2 C 0.1975(14) 0.3463(12) 0.4298(10) 0.087(3) Uani 1 1 d . . . . .
H2 H 0.2811 0.3171 0.4674 0.104 Uiso 1 1 calc R U . . .
C6 C -0.3126(12) 0.4445(12) 0.2753(9) 0.081(3) Uani 1 1 d . . . . .
H6 H -0.3897 0.4803 0.2361 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3405(11) 0.9644(11) -0.1672(9) 0.078(3) Uani 1 1 d . . . . .
H16 H 0.4456 0.9995 -0.1870 0.093 Uiso 1 1 calc R U . . .
C5 C -0.3581(11) 0.3511(11) 0.3529(9) 0.078(2) Uani 1 1 d . . . . .
H5 H -0.4675 0.3198 0.3647 0.094 Uiso 1 1 calc R U . . .
C14 C 0.0578(12) 0.9650(10) -0.2015(8) 0.076(2) Uani 1 1 d . . . . .
H14 H -0.0256 0.9946 -0.2391 0.091 Uiso 1 1 calc R U . . .
C4 C -0.2453(14) 0.2968(12) 0.4189(9) 0.089(3) Uani 1 1 d . . . . .
H4 H -0.2770 0.2326 0.4747 0.106 Uiso 1 1 calc R U . . .
C3 C 0.0358(15) 0.2922(12) 0.4592(9) 0.090(3) Uani 1 1 d . . . . .
H3 H 0.0074 0.2273 0.5151 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2179(11) 1.0123(11) -0.2256(9) 0.079(3) Uani 1 1 d . . . . .
H15 H 0.2448 1.0770 -0.2817 0.095 Uiso 1 1 calc R U . . .
O1 O 0.4055(13) 0.1447(12) 0.5401(9) 0.136(3) Uani 1 1 d . . . . .
H10 H -0.305(15) 0.604(14) 0.094(11) 0.13(4) 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 N3 1.980(7) . ?
Cu1 N2 2.078(7) . ?
Cu1 N1 2.085(8) . ?
Cu1 Cl2 2.243(2) . ?
Cu1 Cl1 2.499(3) . ?
C11 N4 1.310(10) . ?
C11 N3 1.390(9) . ?
C11 C10 1.468(12) . ?
N2 C10 1.211(10) . ?
N2 C7 1.380(11) . ?
N4 C12 1.416(10) . ?
N4 C13 1.456(10) . ?
N3 C18 1.332(10) . ?
N1 C8 1.373(11) . ?
N1 C1 1.374(11) . ?
C13 C14 1.348(12) . ?
C13 C18 1.395(11) . ?
C10 H10 1.13(12) . ?
C8 C9 1.345(12) . ?
C8 C7 1.367(11) . ?
C7 C6 1.457(12) . ?
C9 C3 1.421(13) . ?
C9 C4 1.452(13) . ?
C18 C17 1.437(11) . ?
C17 C16 1.369(14) . ?
C17 H17 0.9300 . ?
C1 C2 1.371(15) . ?
C1 H1 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2 C3 1.426(15) . ?
C2 H2 0.9300 . ?
C6 C5 1.320(13) . ?
C6 H6 0.9300 . ?
C16 C15 1.407(14) . ?
C16 H16 0.9300 . ?
C5 C4 1.419(14) . ?
C5 H5 0.9300 . ?
C14 C15 1.388(13) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 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
N3 Cu1 N2 80.4(3) . . ?
N3 Cu1 N1 154.6(3) . . ?
N2 Cu1 N1 76.2(3) . . ?
N3 Cu1 Cl2 101.4(2) . . ?
N2 Cu1 Cl2 157.5(2) . . ?
N1 Cu1 Cl2 96.5(2) . . ?
N3 Cu1 Cl1 97.5(2) . . ?
N2 Cu1 Cl1 98.51(19) . . ?
N1 Cu1 Cl1 95.6(2) . . ?
Cl2 Cu1 Cl1 103.45(9) . . ?
N4 C11 N3 111.5(6) . . ?
N4 C11 C10 132.5(7) . . ?
N3 C11 C10 115.9(6) . . ?
C10 N2 C7 131.1(8) . . ?
C10 N2 Cu1 115.2(6) . . ?
C7 N2 Cu1 113.8(5) . . ?
C11 N4 C12 127.6(7) . . ?
C11 N4 C13 108.6(6) . . ?
C12 N4 C13 123.8(7) . . ?
C18 N3 C11 104.6(7) . . ?
C18 N3 Cu1 143.0(6) . . ?
C11 N3 Cu1 111.6(5) . . ?
C8 N1 C1 113.6(8) . . ?
C8 N1 Cu1 117.9(6) . . ?
C1 N1 Cu1 128.4(6) . . ?
C14 C13 C18 128.3(8) . . ?
C14 C13 N4 130.3(7) . . ?
C18 C13 N4 101.4(6) . . ?
N2 C10 C11 116.4(8) . . ?
N2 C10 H10 117(6) . . ?
C11 C10 H10 126(6) . . ?
C9 C8 C7 124.2(9) . . ?
C9 C8 N1 123.7(9) . . ?
C7 C8 N1 112.0(8) . . ?
C8 C7 N2 119.9(8) . . ?
C8 C7 C6 115.8(8) . . ?
N2 C7 C6 124.3(7) . . ?
C8 C9 C3 123.6(9) . . ?
C8 C9 C4 120.0(8) . . ?
C3 C9 C4 116.5(9) . . ?
N3 C18 C13 113.9(7) . . ?
N3 C18 C17 128.4(9) . . ?
C13 C18 C17 117.6(8) . . ?
C16 C17 C18 114.9(9) . . ?
C16 C17 H17 122.6 . . ?
C18 C17 H17 122.6 . . ?
C2 C1 N1 125.9(9) . . ?
C2 C1 H1 117.1 . . ?
N1 C1 H1 117.1 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2 C3 120.1(10) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C5 C6 C7 121.8(9) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C17 C16 C15 124.3(8) . . ?
C17 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C6 C5 C4 122.1(9) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C13 C14 C15 113.4(9) . . ?
C13 C14 H14 123.3 . . ?
C15 C14 H14 123.3 . . ?
C5 C4 C9 116.1(8) . . ?
C5 C4 H4 122.0 . . ?
C9 C4 H4 122.0 . . ?
C9 C3 C2 113.1(10) . . ?
C9 C3 H3 123.4 . . ?
C2 C3 H3 123.4 . . ?
C14 C15 C16 121.6(10) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?

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
N3 C11 N4 C12 177.7(7) . . . . ?
C10 C11 N4 C12 -3.9(13) . . . . ?
N3 C11 N4 C13 -0.1(8) . . . . ?
C10 C11 N4 C13 178.4(7) . . . . ?
N4 C11 N3 C18 0.0(8) . . . . ?
C10 C11 N3 C18 -178.7(7) . . . . ?
N4 C11 N3 Cu1 172.0(5) . . . . ?
C10 C11 N3 Cu1 -6.7(8) . . . . ?
C11 N4 C13 C14 -177.3(8) . . . . ?
C12 N4 C13 C14 4.8(13) . . . . ?
C11 N4 C13 C18 0.1(8) . . . . ?
C12 N4 C13 C18 -177.8(7) . . . . ?
C7 N2 C10 C11 -175.4(7) . . . . ?
Cu1 N2 C10 C11 3.5(9) . . . . ?
N4 C11 C10 N2 -176.3(8) . . . . ?
N3 C11 C10 N2 2.1(10) . . . . ?
C1 N1 C8 C9 -1.5(12) . . . . ?
Cu1 N1 C8 C9 -178.6(7) . . . . ?
C1 N1 C8 C7 -178.7(7) . . . . ?
Cu1 N1 C8 C7 4.2(9) . . . . ?
C9 C8 C7 N2 -178.3(8) . . . . ?
N1 C8 C7 N2 -1.1(11) . . . . ?
C9 C8 C7 C6 2.9(13) . . . . ?
N1 C8 C7 C6 -179.9(7) . . . . ?
C10 N2 C7 C8 176.5(8) . . . . ?
Cu1 N2 C7 C8 -2.5(9) . . . . ?
C10 N2 C7 C6 -4.7(14) . . . . ?
Cu1 N2 C7 C6 176.3(7) . . . . ?
C7 C8 C9 C3 178.3(8) . . . . ?
N1 C8 C9 C3 1.5(14) . . . . ?
C7 C8 C9 C4 -1.9(13) . . . . ?
N1 C8 C9 C4 -178.8(8) . . . . ?
C11 N3 C18 C13 0.1(9) . . . . ?
Cu1 N3 C18 C13 -167.5(7) . . . . ?
C11 N3 C18 C17 178.7(8) . . . . ?
Cu1 N3 C18 C17 11.1(15) . . . . ?
C14 C13 C18 N3 177.3(8) . . . . ?
N4 C13 C18 N3 -0.1(9) . . . . ?
C14 C13 C18 C17 -1.5(12) . . . . ?
N4 C13 C18 C17 -178.9(6) . . . . ?
N3 C18 C17 C16 -177.1(8) . . . . ?
C13 C18 C17 C16 1.5(11) . . . . ?
C8 N1 C1 C2 0.8(13) . . . . ?
Cu1 N1 C1 C2 177.5(7) . . . . ?
N1 C1 C2 C3 0.0(16) . . . . ?
C8 C7 C6 C5 -3.1(14) . . . . ?
N2 C7 C6 C5 178.1(9) . . . . ?
C18 C17 C16 C15 -0.8(13) . . . . ?
C7 C6 C5 C4 2.5(16) . . . . ?
C18 C13 C14 C15 0.5(13) . . . . ?
N4 C13 C14 C15 177.3(7) . . . . ?
C6 C5 C4 C9 -1.3(15) . . . . ?
C8 C9 C4 C5 0.9(14) . . . . ?
C3 C9 C4 C5 -179.3(9) . . . . ?
C8 C9 C3 C2 -0.5(13) . . . . ?
C4 C9 C3 C2 179.7(8) . . . . ?
C1 C2 C3 C9 -0.2(13) . . . . ?
C13 C14 C15 C16 0.3(13) . . . . ?
C17 C16 C15 C14 -0.1(15) . . . . ?

_refine_diff_density_max         1.211
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.114

