# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1-new
_database_code_depnum_ccdc_archive 'CCDC 2020943'
loop_
_audit_author_name
_audit_author_address
'Amit Adhikary'
;Calcutta University
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H16 Cl Cu N3 O S'
_chemical_formula_weight         361.34

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'
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'
H H 0.0000 0.0000 '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                   5.93020(10)
_cell_length_b                   20.8486(4)
_cell_length_c                   12.2568(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.582(2)
_cell_angle_gamma                90
_cell_volume                     1512.43(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4351
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.42

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23109
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0593
_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       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.331
_diffrn_reflns_theta_max         30.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4351
_reflns_number_gt                3314
_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       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXL-2016/6
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-2016/6
_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)+(0.0263P)²+1.3587P] 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         4351
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.21698(5) 0.30859(2) 0.54023(2) 0.01571(8) Uani 1 1 d . . . . .
S1 S 0.93593(10) 0.25849(3) 0.70392(5) 0.01986(14) Uani 1 1 d . . . . .
Cl1 Cl -0.31692(11) 0.59635(3) 0.72556(5) 0.02615(15) Uani 1 1 d . . . . .
O1 O 0.2892(3) 0.38658(8) 0.61622(14) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.1487(3) 0.23219(9) 0.43817(16) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.236327 0.238859 0.373923 0.020 Uiso 1 1 calc R U . . .
N3 N 0.5050(3) 0.27357(10) 0.60108(17) 0.0199(4) Uani 1 1 d . . . . .
N1 N -0.0544(3) 0.34502(9) 0.46900(15) 0.0152(4) Uani 1 1 d . . . . .
C9 C -0.0934(4) 0.23680(12) 0.3997(2) 0.0186(5) Uani 1 1 d . . . . .
H9A H -0.187570 0.219953 0.454877 0.022 Uiso 1 1 calc R U . . .
H9B H -0.121213 0.211861 0.333364 0.022 Uiso 1 1 calc R U . . .
C7 C -0.1611(4) 0.39368(11) 0.50242(19) 0.0175(5) Uani 1 1 d . . . . .
H7 H -0.303400 0.402021 0.469188 0.021 Uiso 1 1 calc R U . . .
C5 C -0.0780(4) 0.43652(11) 0.58751(19) 0.0157(5) Uani 1 1 d . . . . .
C6 C -0.2193(4) 0.48749(11) 0.61623(19) 0.0179(5) Uani 1 1 d . . . . .
H6 H -0.365342 0.490361 0.584190 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6825(4) 0.26754(11) 0.64456(18) 0.0162(5) Uani 1 1 d . . . . .
C4 C 0.1453(4) 0.43132(11) 0.63728(18) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.2151(4) 0.47981(12) 0.7134(2) 0.0202(5) Uani 1 1 d . . . . .
H3 H 0.360079 0.478085 0.746900 0.024 Uiso 1 1 calc R U . . .
C8 C -0.1497(4) 0.30663(12) 0.37765(19) 0.0195(5) Uani 1 1 d . . . . .
H8A H -0.086957 0.320265 0.310223 0.023 Uiso 1 1 calc R U . . .
H8B H -0.312308 0.312300 0.370071 0.023 Uiso 1 1 calc R U . . .
C2 C 0.0744(4) 0.52921(12) 0.73914(19) 0.0194(5) Uani 1 1 d . . . . .
H2A H 0.124958 0.560418 0.789067 0.023 Uiso 1 1 calc R U . . .
C1 C -0.1440(4) 0.53258(12) 0.6905(2) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.2101(4) 0.16780(12) 0.4815(2) 0.0232(5) Uani 1 1 d . . . . .
H10A H 0.128903 0.160351 0.546554 0.028 Uiso 1 1 calc R U . . .
H10B H 0.370202 0.167654 0.503277 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1615(5) 0.11252(13) 0.4028(2) 0.0302(6) Uani 1 1 d . . . . .
H11A H -0.000249 0.108920 0.386793 0.036 Uiso 1 1 calc R U . . .
H11B H 0.231304 0.120991 0.334768 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2514(6) 0.05024(14) 0.4509(3) 0.0389(7) Uani 1 1 d . . . . .
H12A H 0.413208 0.052356 0.460336 0.058 Uiso 1 1 calc R U . . .
H12B H 0.208510 0.015527 0.402532 0.058 Uiso 1 1 calc R U . . .
H12C H 0.189817 0.043231 0.520529 0.058 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 O1 1.9092(16) . ?
Cu1 N1 1.9372(19) . ?
Cu1 N3 1.9617(19) . ?
Cu1 N2 2.0501(19) . ?
S1 C13 1.639(2) . ?
Cl1 C1 1.749(3) . ?
O1 C4 1.301(3) . ?
N2 C10 1.481(3) . ?
N2 C9 1.486(3) . ?
N2 H2 0.9800 . ?
N3 C13 1.156(3) . ?
N1 C7 1.277(3) . ?
N1 C8 1.461(3) . ?
C9 C8 1.514(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 C5 1.437(3) . ?
C7 H7 0.9300 . ?
C5 C6 1.412(3) . ?
C5 C4 1.427(3) . ?
C6 C1 1.364(3) . ?
C6 H6 0.9300 . ?
C4 C3 1.420(3) . ?
C3 C2 1.374(3) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 C1 1.393(3) . ?
C2 H2A 0.9300 . ?
C10 C11 1.519(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O1 Cu1 N1 92.34(7) . . ?
O1 Cu1 N3 88.16(8) . . ?
N1 Cu1 N3 175.09(9) . . ?
O1 Cu1 N2 171.55(8) . . ?
N1 Cu1 N2 84.42(8) . . ?
N3 Cu1 N2 94.41(8) . . ?
C4 O1 Cu1 125.27(14) . . ?
C10 N2 C9 112.56(19) . . ?
C10 N2 Cu1 116.81(14) . . ?
C9 N2 Cu1 107.07(14) . . ?
C10 N2 H2 106.6 . . ?
C9 N2 H2 106.6 . . ?
Cu1 N2 H2 106.6 . . ?
C13 N3 Cu1 164.0(2) . . ?
C7 N1 C8 120.34(19) . . ?
C7 N1 Cu1 125.56(16) . . ?
C8 N1 Cu1 113.67(15) . . ?
N2 C9 C8 108.48(19) . . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N1 C7 C5 124.9(2) . . ?
N1 C7 H7 117.6 . . ?
C5 C7 H7 117.6 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 C7 117.8(2) . . ?
C4 C5 C7 122.0(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N3 C13 S1 178.9(2) . . ?
O1 C4 C3 118.2(2) . . ?
O1 C4 C5 124.9(2) . . ?
C3 C4 C5 116.8(2) . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C8 C9 108.64(18) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C6 C1 C2 120.5(2) . . ?
C6 C1 Cl1 121.01(19) . . ?
C2 C1 Cl1 118.46(19) . . ?
N2 C10 C11 115.3(2) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 110.9(2) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2020946'
loop_
_audit_author_name
_audit_author_address
'Amit Adhikary'
;Calcutta University
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C12 H18 Cl Cu N5 O'
_chemical_formula_sum            'C12 H18 Cl Cu N5 O'
_chemical_formula_weight         347.31
# start Validation Reply Form
_vrf_PLAT027_3                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      24.88 Degree
RESPONSE: Due to low angle diffraction
;
# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   20.7663(17)
_cell_length_b                   9.4400(7)
_cell_length_c                   7.5810(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.352(6)
_cell_angle_gamma                90
_cell_volume                     1470.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2509
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      25.20
_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_cell_measurement_temperature    296.15
_exptl_absorpt_coefficient_mu    1.670
_exptl_crystal_density_diffrn    1.5688
_exptl_crystal_F_000             718.1215
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3003
_diffrn_reflns_theta_full        24.8773
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         0.99
_diffrn_ambient_temperature      296.15
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1685
_reflns_number_total             2509
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.1308
_refine_diff_density_min         -1.2029
_refine_diff_density_rms         0.2641
_refine_ls_d_res_high            0.8447
_refine_ls_d_res_low             20.5461
_refine_ls_goodness_of_fit_ref   1.0915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      1.0915
_refine_ls_shift/su_max          0.0019
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1408P)²+13.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3251
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.746(14)
 0.254(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2a), C3(H3)
3.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
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_refinement_flags_posn
Cu1 Cu 0.76885(8) 0.68361(15) 0.2290(3) 0.0598(7) Uani 1.000000 .
Cl1 Cl 0.44236(17) 0.7621(4) 0.4042(5) 0.0647(10) Uani 1.000000 .
N1 N 0.7060(5) 0.5264(10) 0.2506(14) 0.051(3) Uani 1.000000 .
N2 N 0.8240(5) 0.5324(11) 0.1345(16) 0.057(3) Uani 1.000000 .
H2 H 0.8337(5) 0.5648(11) 0.0284(16) 0.069(3) Uiso 1.000000 R
C1 C 0.5247(6) 0.7777(12) 0.3857(15) 0.043(3) Uani 1.000000 .
C6 C 0.5622(6) 0.6600(13) 0.3973(15) 0.044(3) Uani 1.000000 .
H6 H 0.5434(6) 0.5723(13) 0.4130(15) 0.053(3) Uiso 1.000000 R
C2 C 0.5511(6) 0.9101(13) 0.3568(14) 0.045(3) Uani 1.000000 .
H2a H 0.5253(6) 0.9910(13) 0.3465(14) 0.054(3) Uiso 1.000000 R
N4 N 0.8297(6) 0.9458(15) 0.1789(17) 0.066(3) Uani 1.000000 .
C5 C 0.6296(6) 0.6678(12) 0.3861(15) 0.046(3) Uani 1.000000 .
C4 C 0.6574(6) 0.8005(12) 0.3542(16) 0.048(3) Uani 1.000000 .
C3 C 0.6162(7) 0.9178(13) 0.3441(16) 0.049(3) Uani 1.000000 .
H3 H 0.6339(7) 1.0064(13) 0.3277(16) 0.059(4) Uiso 1.000000 R
C10 C 0.8876(7) 0.5027(17) 0.248(2) 0.075(4) Uani 1.000000 .
H10a H 0.9081(7) 0.5919(17) 0.288(2) 0.091(5) Uiso 1.000000 R
H10b H 0.8795(7) 0.4510(17) 0.354(2) 0.091(5) Uiso 1.000000 R
C7 C 0.6699(7) 0.5391(13) 0.4025(18) 0.056(3) Uani 1.000000 .
H7a H 0.6424(7) 0.4566(13) 0.4072(18) 0.068(4) Uiso 1.000000 R
H7b H 0.7003(7) 0.5428(13) 0.5124(18) 0.068(4) Uiso 1.000000 R
C8 C 0.7397(7) 0.3918(13) 0.2370(19) 0.060(4) Uani 1.000000 .
H8a H 0.7665(7) 0.3698(13) 0.3494(19) 0.072(4) Uiso 1.000000 R
H8b H 0.7083(7) 0.3160(13) 0.2088(19) 0.072(4) Uiso 1.000000 R
C9 C 0.7811(7) 0.4057(14) 0.0931(19) 0.060(4) Uani 1.000000 .
H9a H 0.7540(7) 0.4178(14) -0.0214(19) 0.072(4) Uiso 1.000000 R
H9b H 0.8074(7) 0.3212(14) 0.0879(19) 0.072(4) Uiso 1.000000 R
N5 N 0.8298(9) 1.0646(16) 0.195(2) 0.102(5) Uani 1.000000 .
N3 N 0.8303(9) 0.8269(17) 0.169(4) 0.156(11) Uani 1.000000 .
C11 C 0.9341(9) 0.417(3) 0.152(4) 0.130(9) Uani 1.000000 .
H11a H 0.9143(9) 0.327(3) 0.113(4) 0.155(11) Uiso 1.000000 R
H11b H 0.9431(9) 0.469(3) 0.048(4) 0.155(11) Uiso 1.000000 R
C12 C 0.9954(11) 0.393(3) 0.274(4) 0.150(10) Uani 1.000000 .
H12a H 1.006(6) 0.475(10) 0.35(2) 0.225(15) Uiso 1.000000 GR
H12b H 0.990(4) 0.313(16) 0.35(2) 0.225(15) Uiso 1.000000 GR
H12c H 1.030(3) 0.37(2) 0.205(4) 0.225(15) Uiso 1.000000 GR
O1 O 0.7182(4) 0.8171(8) 0.3423(13) 0.057(2) Uani 1.000000 .
H1 H 0.6756(5) 0.5318(10) 0.1514(14) 0.061(3) Uiso 1.000000 R


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 N1 1.999(11) . ?
Cu1 N2 2.026(11) . ?
Cu1 N3 1.957(16) . ?
Cu1 O1 1.922(9) . ?
Cl1 C1 1.741(12) . ?
N1 C7 1.467(16) . ?
N1 C8 1.461(16) . ?
N1 H1 0.9100 . ?
N2 H2 0.9100 . ?
N2 C10 1.495(18) . ?
N2 C9 1.497(17) . ?
C1 C6 1.352(16) . ?
C1 C2 1.396(17) . ?
C6 H6 0.9300 . ?
C6 C5 1.416(17) . ?
C2 H2a 0.9300 . ?
C2 C3 1.370(17) . ?
N4 N5 1.128(18) . ?
N4 N3 1.125(18) . ?
C5 C4 1.415(17) . ?
C5 C7 1.472(17) . ?
C4 C3 1.394(17) . ?
C4 O1 1.289(15) . ?
C3 H3 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.52(2) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.490(19) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.48(3) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 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 N1 85.1(4) . . ?
N3 Cu1 N1 170.9(8) . . ?
N3 Cu1 N2 89.1(6) . . ?
O1 Cu1 N1 92.5(4) . . ?
O1 Cu1 N2 174.0(5) . . ?
O1 Cu1 N3 93.9(6) . . ?
C7 N1 Cu1 114.7(8) . . ?
C8 N1 Cu1 108.4(8) . . ?
C8 N1 C7 115.5(10) . . ?
H1 N1 Cu1 105.8(3) . . ?
H1 N1 C7 105.8(7) . . ?
H1 N1 C8 105.8(7) . . ?
H2 N2 Cu1 106.5(3) . . ?
C10 N2 Cu1 115.1(9) . . ?
C10 N2 H2 106.5(8) . . ?
C9 N2 Cu1 106.7(8) . . ?
C9 N2 H2 106.5(7) . . ?
C9 N2 C10 114.9(11) . . ?
C6 C1 Cl1 119.2(9) . . ?
C2 C1 Cl1 120.1(9) . . ?
C2 C1 C6 120.7(11) . . ?
H6 C6 C1 119.4(7) . . ?
C5 C6 C1 121.2(11) . . ?
C5 C6 H6 119.4(7) . . ?
H2a C2 C1 120.9(7) . . ?
C3 C2 C1 118.2(11) . . ?
C3 C2 H2a 120.9(7) . . ?
N3 N4 N5 178(2) . . ?
C4 C5 C6 119.2(11) . . ?
C7 C5 C6 120.5(11) . . ?
C7 C5 C4 120.3(11) . . ?
C3 C4 C5 116.7(12) . . ?
O1 C4 C5 123.2(11) . . ?
O1 C4 C3 120.0(11) . . ?
C4 C3 C2 123.9(12) . . ?
H3 C3 C2 118.1(7) . . ?
H3 C3 C4 118.1(8) . . ?
H10a C10 N2 109.0(8) . . ?
H10b C10 N2 109.0(8) . . ?
H10b C10 H10a 107.78748606(2) . . ?
C11 C10 N2 112.9(15) . . ?
C11 C10 H10a 109.0(12) . . ?
C11 C10 H10b 109.0(12) . . ?
C5 C7 N1 110.5(10) . . ?
H7a C7 N1 109.5(6) . . ?
H7a C7 C5 109.5(7) . . ?
H7b C7 N1 109.5(7) . . ?
H7b C7 C5 109.5(7) . . ?
H7b C7 H7a 108.09493928(2) . . ?
H8a C8 N1 110.1(7) . . ?
H8b C8 N1 110.1(7) . . ?
H8b C8 H8a 108.4 . . ?
C9 C8 N1 107.9(10) . . ?
C9 C8 H8a 110.1(8) . . ?
C9 C8 H8b 110.1(7) . . ?
C8 C9 N2 107.8(11) . . ?
H9a C9 N2 110.1(7) . . ?
H9a C9 C8 110.1(8) . . ?
H9b C9 N2 110.1(6) . . ?
H9b C9 C8 110.1(7) . . ?
H9b C9 H9a 108.451653706(19) . . ?
N4 N3 Cu1 131.3(15) . . ?
H11a C11 C10 109.8(12) . . ?
H11b C11 C10 109.8(12) . . ?
H11b C11 H11a 108.23782416(3) . . ?
C12 C11 C10 109(2) . . ?
C12 C11 H11a 109.8(15) . . ?
C12 C11 H11b 109.8(16) . . ?
H12a C12 C11 111(7) . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 108(12) . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 112(12) . . ?
H12c C12 H12b 108(13) . . ?
C4 O1 Cu1 123.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.746(14)
2 0.254(14)

####################################################################### 
# 
# 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_2-new
_database_code_depnum_ccdc_archive 'CCDC 2020944'
loop_
_audit_author_name
_audit_author_address
'Amit Adhikary'
;Calcutta University
India
;
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C12 H16 Cl Cu N5 O'
_chemical_formula_sum            'C12 H16 Cl Cu N5 O'
_chemical_formula_weight         345.29
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.10(2)
_cell_length_b                   8.630(14)
_cell_length_c                   13.62(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.62(4)
_cell_angle_gamma                90
_cell_volume                     1526(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4512
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      24.83
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_absorpt_coefficient_mu    1.608
_exptl_crystal_density_diffrn    1.5026
_exptl_crystal_F_000             710.1222
_exptl_transmission_factor_min   0.539
_exptl_transmission_factor_max   0.607
_exptl_absorpt_process_details   Multi-scan
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34951
_diffrn_reflns_theta_full        29.6536
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         2.80
_diffrn_ambient_temperature      290.29
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9789
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2486
_reflns_number_total             4228
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.4758
_refine_diff_density_min         -1.0769
_refine_diff_density_rms         0.2128
_refine_ls_d_res_high            0.7183
_refine_ls_d_res_low             7.2715
_refine_ls_goodness_of_fit_ref   1.1214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.1214
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+1.1091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1429
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C8(H8a,H8b), C11(H11a,H11b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C3(H3), C2(H2a)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
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_refinement_flags_posn
Cu01 Cu 0.56004(3) 0.37243(5) 0.39206(3) 0.03188(16) Uani 1.000000 .
Cl1 Cl 0.10957(10) 0.08929(17) 0.59968(10) 0.0742(4) Uani 1.000000 .
O1 O 0.41250(18) 0.3548(3) 0.36255(17) 0.0392(6) Uani 1.000000 .
N1 N 0.5634(2) 0.2753(3) 0.5226(2) 0.0346(7) Uani 1.000000 .
N2 N 0.7168(2) 0.3952(3) 0.4333(2) 0.0353(7) Uani 1.000000 .
N3 N 0.5637(2) 0.5152(4) 0.2779(2) 0.0441(8) Uani 1.000000 .
N5 N 0.4146(3) 0.6389(4) 0.1955(2) 0.0450(8) Uani 1.000000 .
N4 N 0.4872(3) 0.5776(4) 0.2375(2) 0.0347(7) Uani 1.000000 .
C6 C 0.3795(3) 0.2262(4) 0.5142(3) 0.0338(8) Uani 1.000000 .
C9 C 0.7450(3) 0.2705(5) 0.5078(3) 0.0438(9) Uani 1.000000 .
H9a H 0.7452(3) 0.1708(5) 0.4748(3) 0.0526(11) Uiso 1.000000 R
H9b H 0.8134(3) 0.2892(5) 0.5425(3) 0.0526(11) Uiso 1.000000 R
C8 C 0.6670(3) 0.2696(5) 0.5805(3) 0.0474(10) Uani 1.000000 .
H8a H 0.6774(3) 0.3586(5) 0.6242(3) 0.0569(12) Uiso 1.000000 R
H8b H 0.6745(3) 0.1763(5) 0.6205(3) 0.0569(12) Uiso 1.000000 R
C12 C 0.9519(4) 0.4502(10) 0.2933(5) 0.110(3) Uani 1.000000 .
H12a H 0.943(3) 0.359(3) 0.253(2) 0.165(4) Uiso 1.000000 GR
H12b H 0.925(3) 0.538(4) 0.255(2) 0.165(4) Uiso 1.000000 GR
H12c H 1.0240(7) 0.465(6) 0.3151(5) 0.165(4) Uiso 1.000000 GR
C5 C 0.3046(3) 0.1664(4) 0.5696(3) 0.0426(9) Uani 1.000000 .
H5 H 0.3245(3) 0.1293(4) 0.6334(3) 0.0511(11) Uiso 1.000000 R
C1 C 0.3497(3) 0.2875(4) 0.4176(3) 0.0344(8) Uani 1.000000 .
C11 C 0.8946(3) 0.4314(7) 0.3832(4) 0.0658(13) Uani 1.000000 .
H11a H 0.9255(3) 0.3476(7) 0.4243(4) 0.0790(16) Uiso 1.000000 R
H11b H 0.9015(3) 0.5258(7) 0.4222(4) 0.0790(16) Uiso 1.000000 R
C7 C 0.4866(3) 0.2233(4) 0.5607(3) 0.0368(8) Uani 1.000000 .
H7 H 0.4997(3) 0.1797(4) 0.6235(3) 0.0442(10) Uiso 1.000000 R
C3 C 0.1716(3) 0.2178(5) 0.4343(3) 0.0516(11) Uani 1.000000 .
H3 H 0.1026(3) 0.2131(5) 0.4075(3) 0.0620(13) Uiso 1.000000 R
C10 C 0.7822(3) 0.3974(5) 0.3526(3) 0.0521(11) Uani 1.000000 .
H10a H 0.7765(3) 0.2974(5) 0.3199(3) 0.0626(13) Uiso 1.000000 R
H10b H 0.7548(3) 0.4744(5) 0.3044(3) 0.0626(13) Uiso 1.000000 R
C4 C 0.2024(3) 0.1628(5) 0.5299(3) 0.0461(10) Uani 1.000000 .
C2 C 0.2432(3) 0.2791(5) 0.3793(3) 0.0491(10) Uani 1.000000 .
H2a H 0.2214(3) 0.3157(5) 0.3157(3) 0.0589(12) Uiso 1.000000 R
H2 H 0.7269(2) 0.4871(3) 0.4659(2) 0.0424(8) Uiso 1.000000 R


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
Cu01 O1 1.927(4) . ?
Cu01 N1 1.961(4) . ?
Cu01 N2 2.065(4) . ?
Cu01 N3 1.989(4) . ?
Cu01 N5 2.387(4) 2_645 ?
Cl1 C4 1.759(4) . ?
O1 C1 1.319(4) . ?
N1 C8 1.478(5) . ?
N1 C7 1.274(5) . ?
N2 C9 1.491(5) . ?
N2 C10 1.481(5) . ?
N2 H2 0.9100 . ?
N3 N4 1.205(4) . ?
N5 N4 1.169(5) . ?
C6 C5 1.412(5) . ?
C6 C1 1.423(5) . ?
C6 C7 1.461(5) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C8 1.514(6) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C12 C11 1.527(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(6) . ?
C1 C2 1.424(6) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.505(6) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C3 C2 1.382(6) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C2 H2a 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu01 O1 93.24(11) . . ?
N2 Cu01 O1 176.14(11) . . ?
N2 Cu01 N1 83.79(11) . . ?
N3 Cu01 O1 90.77(11) . . ?
N3 Cu01 N1 166.77(13) . . ?
N3 Cu01 N2 91.60(12) . . ?
N5 Cu01 O1 91.78(11) 2_645 . ?
N5 Cu01 N1 95.99(12) 2_645 . ?
N5 Cu01 N2 90.98(12) 2_645 . ?
N5 Cu01 N3 96.49(13) 2_645 . ?
C1 O1 Cu01 126.9(2) . . ?
C8 N1 Cu01 114.0(2) . . ?
C7 N1 Cu01 126.6(3) . . ?
C7 N1 C8 119.4(3) . . ?
C9 N2 Cu01 105.3(2) . . ?
C10 N2 Cu01 116.8(2) . . ?
C10 N2 C9 113.5(3) . . ?
H2 N2 Cu01 106.88(8) . . ?
H2 N2 C9 106.9(2) . . ?
H2 N2 C10 106.9(2) . . ?
N4 N3 Cu01 122.0(3) . . ?
N4 N5 Cu01 117.9(3) . 2_655 ?
N5 N4 N3 177.7(3) . . ?
C1 C6 C5 120.4(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 C1 122.5(3) . . ?
H9a C9 N2 109.95(19) . . ?
H9b C9 N2 109.95(19) . . ?
H9b C9 H9a 108.3 . . ?
C8 C9 N2 108.7(3) . . ?
C8 C9 H9a 109.9(2) . . ?
C8 C9 H9b 109.9(2) . . ?
C9 C8 N1 107.6(3) . . ?
H8a C8 N1 110.2(2) . . ?
H8a C8 C9 110.2(2) . . ?
H8b C8 N1 110.2(2) . . ?
H8b C8 C9 110.2(2) . . ?
H8b C8 H8a 108.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C11 C12 H12a 109.5 . . ?
C11 C12 H12b 109.5 . . ?
C11 C12 H12c 109.5 . . ?
H5 C5 C6 119.8(2) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8(2) . . ?
C6 C1 O1 125.0(3) . . ?
C2 C1 O1 117.9(3) . . ?
C2 C1 C6 117.1(3) . . ?
H11a C11 C12 109.3(3) . . ?
H11b C11 C12 109.3(4) . . ?
H11b C11 H11a 108.0 . . ?
C10 C11 C12 111.5(4) . . ?
C10 C11 H11a 109.3(3) . . ?
C10 C11 H11b 109.3(3) . . ?
C6 C7 N1 125.6(3) . . ?
H7 C7 N1 117.2(2) . . ?
H7 C7 C6 117.20(19) . . ?
C4 C3 H3 119.9(2) . . ?
C2 C3 H3 119.9(3) . . ?
C2 C3 C4 120.3(4) . . ?
C11 C10 N2 116.0(3) . . ?
H10a C10 N2 108.3(2) . . ?
H10a C10 C11 108.3(3) . . ?
H10b C10 N2 108.3(2) . . ?
H10b C10 C11 108.3(3) . . ?
H10b C10 H10a 107.4 . . ?
C5 C4 Cl1 120.1(3) . . ?
C3 C4 Cl1 119.5(3) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C2 C1 121.5(4) . . ?
H2a C2 C1 119.2(2) . . ?
H2a C2 C3 119.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
