# 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 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_c22h24n3cucl2_0m
_database_code_depnum_ccdc_archive 'CCDC 2272250'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-06-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 Cl2 Cu N3, C H2 Cl2'
_chemical_formula_sum            'C20 H21 Cl4 Cu N3'
_chemical_formula_weight         508.74
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.571(2)
_cell_length_b                   10.845(3)
_cell_length_c                   23.991(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2229.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7885.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_preparation       298
_exptl_crystal_recrystallization_method 298
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17288
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3438
_reflns_number_total             4878
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.043
_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)+(0.0678P)²+2.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C6(H6A,H6B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C4(H4), C3(H3), C8(H8), C17(H17), C19(H19), C2(H2), C18(H18),
 C1(H1), C9(H9), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29772(11) 0.64402(9) 0.63854(4) 0.0420(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1885(3) 0.76846(19) 0.71637(9) 0.0548(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3481(3) 0.7485(3) 0.56048(12) 0.0865(10) Uani 1 1 d . . . . .
Cl04 Cl -0.0177(6) 0.0819(4) 0.65254(19) 0.1382(17) Uani 1 1 d . . . . .
Cl00 Cl 0.0220(9) -0.0245(9) 0.5445(2) 0.240(4) Uani 1 1 d . . . . .
N2 N 0.3115(8) 0.4692(6) 0.6803(2) 0.0395(14) Uani 1 1 d . . . . .
N3 N 0.0876(8) 0.5778(6) 0.6156(3) 0.0387(15) Uani 1 1 d . . . . .
N1 N 0.5117(8) 0.6593(7) 0.6708(3) 0.0488(17) Uani 1 1 d . . . . .
C15 C 0.0399(9) 0.4799(7) 0.6463(3) 0.0401(18) Uani 1 1 d . . . . .
C7 C 0.3869(8) 0.3741(6) 0.6463(3) 0.0398(17) Uani 1 1 d . . . . .
C16 C -0.1043(10) 0.4256(8) 0.6351(4) 0.049(2) Uani 1 1 d . . . . .
H16 H -0.136759 0.357840 0.655873 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1441(9) 0.4404(8) 0.6926(3) 0.0418(19) Uani 1 1 d . . . . .
H14A H 0.132663 0.352336 0.698431 0.050 Uiso 1 1 calc R U . . .
H14B H 0.113203 0.481950 0.726650 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6814(11) 0.5758(9) 0.7404(4) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.699808 0.519971 0.769079 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5395(10) 0.5792(8) 0.7131(4) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.7951(12) 0.6581(10) 0.7236(5) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.891827 0.657509 0.741170 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4021(10) 0.5031(8) 0.7304(3) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.437419 0.429179 0.749372 0.056 Uiso 1 1 calc R U . . .
H6B H 0.336989 0.549663 0.755900 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4917(11) 0.2926(8) 0.6684(4) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.519510 0.298715 0.705735 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1967(12) 0.4704(8) 0.5945(4) 0.055(2) Uani 1 1 d . . . . .
H17 H -0.292787 0.434211 0.586910 0.066 Uiso 1 1 calc R U . . .
C19 C -0.0034(10) 0.6220(8) 0.5752(3) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.030553 0.688603 0.554028 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7676(11) 0.7405(10) 0.6814(5) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.843017 0.797717 0.671016 0.084 Uiso 1 1 calc R U . . .
C18 C -0.1462(10) 0.5705(9) 0.5646(4) 0.055(2) Uani 1 1 d . . . . .
H18 H -0.209353 0.603613 0.536882 0.066 Uiso 1 1 calc R U . . .
C1 C 0.6236(11) 0.7362(9) 0.6546(5) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.605271 0.788493 0.624605 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5581(12) 0.1990(9) 0.6349(5) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.630596 0.145182 0.650367 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5176(11) 0.1864(8) 0.5800(4) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.4164(13) 0.2733(11) 0.5584(4) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.391647 0.269782 0.520706 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5886(15) 0.0851(10) 0.5452(5) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.596195 0.011146 0.567012 0.121 Uiso 1 1 calc R U . . .
H11B H 0.690821 0.109614 0.533162 0.121 Uiso 1 1 calc R U . . .
H11C H 0.523966 0.070105 0.513218 0.121 Uiso 1 1 calc R U . . .
C13 C 0.3506(12) 0.3654(11) 0.5906(4) 0.074(3) Uani 1 1 d . . . . .
H13 H 0.281743 0.421383 0.574636 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1060(19) 0.0065(17) 0.6055(6) 0.130(7) Uani 1 1 d . . . . .
H20A H 0.197073 0.057593 0.599039 0.156 Uiso 1 1 calc R U . . .
H20B H 0.141210 -0.070135 0.622101 0.156 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 Cl1 2.487(2) . ?
Cu1 Cl2 2.231(3) . ?
Cu1 N2 2.147(6) . ?
Cu1 N3 2.016(7) . ?
Cu1 N1 1.998(7) . ?
Cl04 C20 1.751(14) . ?
Cl00 C20 1.665(15) . ?
N2 C7 1.465(9) . ?
N2 C14 1.498(10) . ?
N2 C6 1.478(10) . ?
N3 C15 1.355(10) . ?
N3 C19 1.333(10) . ?
N1 C5 1.357(11) . ?
N1 C1 1.329(11) . ?
C15 C16 1.395(11) . ?
C15 C14 1.488(11) . ?
C7 C8 1.366(11) . ?
C7 C13 1.375(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.347(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.382(12) . ?
C4 C3 1.381(14) . ?
C5 C6 1.497(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.370(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.415(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(12) . ?
C2 H2 0.9300 . ?
C2 C1 1.393(13) . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.367(15) . ?
C10 C12 1.382(13) . ?
C10 C11 1.508(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
Cl2 Cu1 Cl1 115.32(12) . . ?
N2 Cu1 Cl1 98.61(17) . . ?
N2 Cu1 Cl2 146.0(2) . . ?
N3 Cu1 Cl1 93.55(19) . . ?
N3 Cu1 Cl2 97.2(2) . . ?
N3 Cu1 N2 82.0(3) . . ?
N1 Cu1 Cl1 90.6(2) . . ?
N1 Cu1 Cl2 96.1(2) . . ?
N1 Cu1 N2 80.9(3) . . ?
N1 Cu1 N3 162.9(3) . . ?
C7 N2 Cu1 112.7(4) . . ?
C7 N2 C14 112.7(6) . . ?
C7 N2 C6 113.3(6) . . ?
C14 N2 Cu1 102.9(5) . . ?
C6 N2 Cu1 100.9(5) . . ?
C6 N2 C14 113.3(6) . . ?
C15 N3 Cu1 113.6(5) . . ?
C19 N3 Cu1 126.3(6) . . ?
C19 N3 C15 120.0(7) . . ?
C5 N1 Cu1 113.4(6) . . ?
C1 N1 Cu1 127.0(7) . . ?
C1 N1 C5 119.6(8) . . ?
N3 C15 C16 119.6(8) . . ?
N3 C15 C14 116.7(7) . . ?
C16 C15 C14 123.6(7) . . ?
C8 C7 N2 122.0(7) . . ?
C8 C7 C13 118.7(8) . . ?
C13 C7 N2 119.3(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.7 . . ?
N2 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C15 C14 N2 111.6(6) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.7(10) . . ?
N1 C5 C4 121.7(9) . . ?
N1 C5 C6 115.0(7) . . ?
C4 C5 C6 123.1(9) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(10) . . ?
C2 C3 H3 119.5 . . ?
N2 C6 C5 109.0(7) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(9) . . ?
C18 C17 H17 120.7 . . ?
N3 C19 H19 119.6 . . ?
N3 C19 C18 120.7(8) . . ?
C18 C19 H19 119.6 . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C1 118.1(10) . . ?
C1 C2 H2 120.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(9) . . ?
C19 C18 H18 119.7 . . ?
N1 C1 C2 121.7(10) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(9) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C12 116.9(9) . . ?
C9 C10 C11 120.2(10) . . ?
C12 C10 C11 122.8(10) . . ?
C10 C12 H12 118.7 . . ?
C10 C12 C13 122.6(9) . . ?
C13 C12 H12 118.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C13 C12 120.0(9) . . ?
C7 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
Cl04 C20 H20A 108.9 . . ?
Cl04 C20 H20B 108.9 . . ?
Cl00 C20 Cl04 113.5(8) . . ?
Cl00 C20 H20A 108.9 . . ?
Cl00 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?

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 N2 C7 C8 138.2(7) . . . . ?
Cu1 N2 C7 C13 -42.4(10) . . . . ?
Cu1 N2 C14 C15 37.7(7) . . . . ?
Cu1 N2 C6 C5 -46.9(7) . . . . ?
Cu1 N3 C15 C16 179.5(6) . . . . ?
Cu1 N3 C15 C14 2.4(9) . . . . ?
Cu1 N3 C19 C18 -178.3(6) . . . . ?
Cu1 N1 C5 C4 179.7(7) . . . . ?
Cu1 N1 C5 C6 -4.8(9) . . . . ?
Cu1 N1 C1 C2 178.3(7) . . . . ?
N2 C7 C8 C9 177.7(8) . . . . ?
N2 C7 C13 C12 -177.7(10) . . . . ?
N3 C15 C16 C17 -0.7(13) . . . . ?
N3 C15 C14 N2 -29.2(10) . . . . ?
N3 C19 C18 C17 -1.6(14) . . . . ?
N1 C5 C6 N2 37.6(10) . . . . ?
C15 N3 C19 C18 0.7(12) . . . . ?
C15 C16 C17 C18 -0.1(14) . . . . ?
C7 N2 C14 C15 -84.1(8) . . . . ?
C7 N2 C6 C5 73.8(8) . . . . ?
C7 C8 C9 C10 -1.1(15) . . . . ?
C16 C15 C14 N2 153.8(8) . . . . ?
C16 C17 C18 C19 1.2(14) . . . . ?
C14 N2 C7 C8 -105.9(9) . . . . ?
C14 N2 C7 C13 73.5(10) . . . . ?
C14 N2 C6 C5 -156.2(6) . . . . ?
C14 C15 C16 C17 176.3(8) . . . . ?
C4 C5 C6 N2 -146.9(8) . . . . ?
C4 C3 C2 C1 -2.2(15) . . . . ?
C5 N1 C1 C2 -2.6(13) . . . . ?
C5 C4 C3 C2 0.2(14) . . . . ?
C3 C4 C5 N1 0.7(13) . . . . ?
C3 C4 C5 C6 -174.5(8) . . . . ?
C3 C2 C1 N1 3.5(15) . . . . ?
C6 N2 C7 C8 24.4(10) . . . . ?
C6 N2 C7 C13 -156.2(9) . . . . ?
C6 N2 C14 C15 145.7(7) . . . . ?
C8 C7 C13 C12 1.8(16) . . . . ?
C8 C9 C10 C12 3.7(15) . . . . ?
C8 C9 C10 C11 -179.4(9) . . . . ?
C19 N3 C15 C16 0.4(12) . . . . ?
C19 N3 C15 C14 -176.8(7) . . . . ?
C1 N1 C5 C4 0.5(12) . . . . ?
C1 N1 C5 C6 176.0(8) . . . . ?
C9 C10 C12 C13 -3.7(17) . . . . ?
C10 C12 C13 C7 1.0(19) . . . . ?
C11 C10 C12 C13 179.5(11) . . . . ?
C13 C7 C8 C9 -1.7(14) . . . . ?

_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_mo_c21h23n3cucl2_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2272251'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-06-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 Cl2 Cu N3'
_chemical_formula_sum            'C21 H23 Cl2 Cu N3'
_chemical_formula_weight         451.86
_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'

_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                   11.1503(5)
_cell_length_b                   12.4275(5)
_cell_length_c                   15.4297(6)
_cell_angle_alpha                88.4750(10)
_cell_angle_beta                 74.9340(10)
_cell_angle_gamma                86.286(2)
_cell_volume                     2060.16(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.9243.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_preparation       298
_exptl_crystal_recrystallization_method 298
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7117
_reflns_number_total             9081
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.048
_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     493
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.7473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C6(H6A,H6B), C27(H27A,H27B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C31(H31), C4(H4), C1(H1), C23(H23), C25(H25), C13(H13), C22(H22),
 C24(H24), C3(H3), C2(H2), C18(H18), C10(H10), C42(H42), C21(H21), C39(H39),
 C20(H20), C41(H41), C19(H19), C40(H40)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C33(H33A,H33B,
 H33C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74147(2) 0.74391(2) 0.57036(2) 0.03863(8) Uani 1 1 d . . . . .
Cu2 Cu 0.40614(2) 0.26897(2) 0.83755(2) 0.03828(8) Uani 1 1 d . . . . .
Cl3 Cl 0.34547(6) 0.13631(4) 0.76060(4) 0.04768(14) Uani 1 1 d . . . . .
Cl4 Cl 0.50990(6) 0.25450(5) 0.94691(4) 0.04945(14) Uani 1 1 d . . . . .
Cl1 Cl 0.55045(5) 0.66986(5) 0.56809(4) 0.04930(14) Uani 1 1 d . . . . .
Cl2 Cl 0.89929(7) 0.68617(6) 0.45015(4) 0.06738(19) Uani 1 1 d . . . . .
N5 N 0.32199(15) 0.43421(13) 0.76709(10) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.70213(15) 0.88602(14) 0.51885(11) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.67373(15) 0.84317(13) 0.70155(10) 0.0334(4) Uani 1 1 d . . . . .
N4 N 0.54938(16) 0.29703(14) 0.73816(11) 0.0365(4) Uani 1 1 d . . . . .
N3 N 0.78109(16) 0.63762(14) 0.65996(12) 0.0402(4) Uani 1 1 d . . . . .
N6 N 0.23884(16) 0.29081(14) 0.91864(11) 0.0390(4) Uani 1 1 d . . . . .
C28 C 0.30290(17) 0.54910(15) 0.78821(12) 0.0309(4) Uani 1 1 d . . . . .
C5 C 0.63102(18) 0.95681(16) 0.57842(13) 0.0336(4) Uani 1 1 d . . . . .
C37 C 0.19972(19) 0.38501(17) 0.78788(14) 0.0376(5) Uani 1 1 d . . . . .
H37A H 0.206062 0.322105 0.750694 0.045 Uiso 1 1 calc R U . . .
H37B H 0.138173 0.436336 0.773591 0.045 Uiso 1 1 calc R U . . .
C35 C 0.33916(18) 0.58746(16) 0.86131(13) 0.0334(4) Uani 1 1 d . . . . .
C34 C 0.31415(19) 0.69639(17) 0.88416(14) 0.0380(5) Uani 1 1 d . . . . .
H34 H 0.339274 0.721628 0.932469 0.046 Uiso 1 1 calc R U . . .
C26 C 0.53194(19) 0.36293(16) 0.67155(13) 0.0343(4) Uani 1 1 d . . . . .
C7 C 0.74775(19) 0.90867(16) 0.74443(13) 0.0350(4) Uani 1 1 d . . . . .
C6 C 0.57833(18) 0.91286(17) 0.67127(13) 0.0367(5) Uani 1 1 d . . . . .
H6A H 0.549492 0.972139 0.712627 0.044 Uiso 1 1 calc R U . . .
H6B H 0.507591 0.871220 0.671560 0.044 Uiso 1 1 calc R U . . .
C29 C 0.24395(18) 0.62098(17) 0.73792(13) 0.0347(4) Uani 1 1 d . . . . .
C27 C 0.4036(2) 0.41325(18) 0.67529(13) 0.0389(5) Uani 1 1 d . . . . .
H27A H 0.412665 0.481022 0.642254 0.047 Uiso 1 1 calc R U . . .
H27B H 0.362185 0.366142 0.644763 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6900(2) 0.96129(17) 0.82612(14) 0.0395(5) Uani 1 1 d . . . . .
C31 C 0.2208(2) 0.72814(17) 0.76432(14) 0.0397(5) Uani 1 1 d . . . . .
H31 H 0.181495 0.775410 0.731230 0.048 Uiso 1 1 calc R U . . .
C38 C 0.15741(19) 0.35217(16) 0.88551(14) 0.0377(5) Uani 1 1 d . . . . .
C4 C 0.6033(2) 1.06108(17) 0.55424(15) 0.0403(5) Uani 1 1 d . . . . .
H4 H 0.555901 1.109020 0.596794 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2534(2) 0.76764(16) 0.83728(14) 0.0399(5) Uani 1 1 d . . . . .
C8 C 0.8737(2) 0.92209(18) 0.70327(15) 0.0436(5) Uani 1 1 d . . . . .
C1 C 0.7421(2) 0.91793(19) 0.43307(14) 0.0430(5) Uani 1 1 d . . . . .
H1 H 0.789808 0.869280 0.391280 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7137(2) 0.65516(17) 0.74465(15) 0.0396(5) Uani 1 1 d . . . . .
C16 C 0.6223(2) 0.75042(17) 0.75930(14) 0.0399(5) Uani 1 1 d . . . . .
H16A H 0.546295 0.731243 0.745612 0.048 Uiso 1 1 calc R U . . .
H16B H 0.601944 0.771119 0.821849 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7581(2) 0.2551(2) 0.65591(17) 0.0517(6) Uani 1 1 d . . . . .
H23 H 0.833631 0.216210 0.651142 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6287(2) 0.37918(19) 0.59637(14) 0.0458(5) Uani 1 1 d . . . . .
H25 H 0.617203 0.427033 0.551441 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4037(2) 0.51618(18) 0.91755(16) 0.0500(6) Uani 1 1 d . . . . .
H36A H 0.432284 0.559713 0.957732 0.075 Uiso 1 1 calc R U . . .
H36B H 0.473447 0.476733 0.879225 0.075 Uiso 1 1 calc R U . . .
H36C H 0.346643 0.466533 0.951621 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7606(2) 1.02594(19) 0.86329(16) 0.0526(6) Uani 1 1 d . . . . .
H13 H 0.723108 1.059713 0.917507 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6612(2) 0.24476(19) 0.73010(16) 0.0465(5) Uani 1 1 d . . . . .
H22 H 0.672910 0.199939 0.776821 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7418(2) 0.3241(2) 0.58857(16) 0.0525(6) Uani 1 1 d . . . . .
H24 H 0.807026 0.333558 0.537852 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2065(2) 0.5906(2) 0.65480(15) 0.0490(6) Uani 1 1 d . . . . .
H30A H 0.126190 0.624300 0.656030 0.073 Uiso 1 1 calc R U . . .
H30B H 0.203082 0.513690 0.653209 0.073 Uiso 1 1 calc R U . . .
H30C H 0.266587 0.614435 0.602397 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5545(2) 0.95711(19) 0.87639(14) 0.0459(5) Uani 1 1 d . . . . .
H15A H 0.510441 0.923278 0.839765 0.069 Uiso 1 1 calc R U . . .
H15B H 0.519190 1.029052 0.890355 0.069 Uiso 1 1 calc R U . . .
H15C H 0.547917 0.916326 0.930982 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6469(2) 1.09348(18) 0.46584(15) 0.0448(5) Uani 1 1 d . . . . .
H3 H 0.630318 1.163768 0.448096 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7149(2) 1.0203(2) 0.40495(15) 0.0473(6) Uani 1 1 d . . . . .
H2 H 0.742582 1.039771 0.344762 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2215(3) 0.88295(18) 0.86617(18) 0.0582(7) Uani 1 1 d . . . . .
H33A H 0.244632 0.893596 0.920945 0.087 Uiso 1 1 calc R U . . .
H33B H 0.133704 0.898841 0.875697 0.087 Uiso 1 1 calc R U . . .
H33C H 0.266004 0.929986 0.820288 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7232(2) 0.5857(2) 0.81399(17) 0.0544(6) Uani 1 1 d . . . . .
H18 H 0.675844 0.599276 0.872229 0.065 Uiso 1 1 calc R U . . .
C10 C 0.9379(2) 0.9893(2) 0.74384(18) 0.0571(6) Uani 1 1 d . . . . .
H10 H 1.021151 0.999005 0.716062 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2029(2) 0.2516(2) 1.00293(15) 0.0523(6) Uani 1 1 d . . . . .
H42 H 0.259282 0.207625 1.024863 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8622(2) 0.55113(19) 0.64355(18) 0.0516(6) Uani 1 1 d . . . . .
H21 H 0.910546 0.539565 0.585276 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0401(2) 0.3795(2) 0.93858(17) 0.0535(6) Uani 1 1 d . . . . .
H39 H -0.015296 0.423593 0.915823 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8841(3) 1.0420(2) 0.82295(19) 0.0610(7) Uani 1 1 d . . . . .
C9 C 0.9446(2) 0.8698(2) 0.61640(18) 0.0634(7) Uani 1 1 d . . . . .
H9A H 0.940515 0.792960 0.622311 0.095 Uiso 1 1 calc R U . . .
H9B H 1.029911 0.888023 0.602620 0.095 Uiso 1 1 calc R U . . .
H9C H 0.908507 0.895196 0.568959 0.095 Uiso 1 1 calc R U . . .
C20 C 0.8760(3) 0.4792(2) 0.7100(2) 0.0626(7) Uani 1 1 d . . . . .
H20 H 0.933226 0.420304 0.696756 0.075 Uiso 1 1 calc R U . . .
C41 C 0.0868(3) 0.2741(2) 1.05741(17) 0.0644(7) Uani 1 1 d . . . . .
H41 H 0.063683 0.244597 1.114923 0.077 Uiso 1 1 calc R U . . .
C19 C 0.8048(3) 0.4952(2) 0.7954(2) 0.0680(8) Uani 1 1 d . . . . .
H19 H 0.810909 0.445989 0.840704 0.082 Uiso 1 1 calc R U . . .
C40 C 0.0052(3) 0.3409(2) 1.02583(19) 0.0671(8) Uani 1 1 d . . . . .
H40 H -0.073097 0.360261 1.062657 0.080 Uiso 1 1 calc R U . . .
C12 C 0.9563(3) 1.1183(3) 0.8623(3) 0.1030(13) Uani 1 1 d . . . . .
H12A H 0.909912 1.186539 0.874132 0.154 Uiso 1 1 calc R U . . .
H12B H 1.035190 1.128522 0.820411 0.154 Uiso 1 1 calc R U . . .
H12C H 0.969573 1.088302 0.917264 0.154 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 Cl1 2.3831(6) . ?
Cu1 Cl2 2.2940(6) . ?
Cu1 N1 1.9872(17) . ?
Cu1 N2 2.3254(16) . ?
Cu1 N3 1.9991(18) . ?
Cu2 Cl3 2.2916(6) . ?
Cu2 Cl4 2.2781(6) . ?
Cu2 N4 1.9480(17) . ?
Cu2 N6 1.9642(17) . ?
N5 C28 1.463(2) . ?
N5 C37 1.485(2) . ?
N5 C27 1.490(2) . ?
N1 C5 1.350(3) . ?
N1 C1 1.340(3) . ?
N2 C7 1.477(3) . ?
N2 C6 1.489(3) . ?
N2 C16 1.489(3) . ?
N4 C26 1.343(3) . ?
N4 C22 1.346(3) . ?
N3 C17 1.343(3) . ?
N3 C21 1.344(3) . ?
N6 C38 1.341(3) . ?
N6 C42 1.345(3) . ?
C28 C35 1.398(3) . ?
C28 C29 1.409(3) . ?
C5 C6 1.503(3) . ?
C5 C4 1.377(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.510(3) . ?
C35 C34 1.400(3) . ?
C35 C36 1.502(3) . ?
C34 H34 0.9300 . ?
C34 C32 1.382(3) . ?
C26 C27 1.511(3) . ?
C26 C25 1.384(3) . ?
C7 C14 1.414(3) . ?
C7 C8 1.401(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C29 C31 1.391(3) . ?
C29 C30 1.512(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C14 C13 1.391(3) . ?
C14 C15 1.512(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(3) . ?
C38 C39 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(3) . ?
C32 C33 1.505(3) . ?
C8 C10 1.393(3) . ?
C8 C9 1.507(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(3) . ?
C17 C16 1.493(3) . ?
C17 C18 1.378(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.364(3) . ?
C23 C24 1.370(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.374(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C11 1.381(4) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.367(3) . ?
C2 H2 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.364(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.374(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(4) . ?
C11 C12 1.517(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.362(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.366(4) . ?
C19 H19 0.9300 . ?
C40 H40 0.9300 . ?
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
Cl2 Cu1 Cl1 111.15(3) . . ?
Cl2 Cu1 N2 149.64(5) . . ?
N1 Cu1 Cl1 95.08(5) . . ?
N1 Cu1 Cl2 97.15(5) . . ?
N1 Cu1 N2 80.36(6) . . ?
N1 Cu1 N3 158.39(7) . . ?
N2 Cu1 Cl1 99.21(4) . . ?
N3 Cu1 Cl1 95.06(5) . . ?
N3 Cu1 Cl2 96.91(5) . . ?
N3 Cu1 N2 79.20(6) . . ?
Cl4 Cu2 Cl3 129.59(2) . . ?
N4 Cu2 Cl3 92.41(5) . . ?
N4 Cu2 Cl4 96.90(5) . . ?
N4 Cu2 N6 158.26(7) . . ?
N6 Cu2 Cl3 92.44(5) . . ?
N6 Cu2 Cl4 96.28(5) . . ?
C28 N5 C37 109.42(15) . . ?
C28 N5 C27 112.66(15) . . ?
C37 N5 C27 115.43(16) . . ?
C5 N1 Cu1 115.13(13) . . ?
C1 N1 Cu1 126.51(15) . . ?
C1 N1 C5 118.32(18) . . ?
C7 N2 Cu1 128.04(12) . . ?
C7 N2 C6 110.49(15) . . ?
C7 N2 C16 111.97(15) . . ?
C6 N2 Cu1 96.00(11) . . ?
C16 N2 Cu1 95.24(11) . . ?
C16 N2 C6 113.91(16) . . ?
C26 N4 Cu2 118.28(14) . . ?
C26 N4 C22 119.28(18) . . ?
C22 N4 Cu2 122.11(14) . . ?
C17 N3 Cu1 114.17(14) . . ?
C17 N3 C21 118.5(2) . . ?
C21 N3 Cu1 127.25(17) . . ?
C38 N6 Cu2 115.34(14) . . ?
C38 N6 C42 119.3(2) . . ?
C42 N6 Cu2 125.29(17) . . ?
C35 C28 N5 119.66(17) . . ?
C35 C28 C29 119.49(18) . . ?
C29 C28 N5 120.80(17) . . ?
N1 C5 C6 115.75(18) . . ?
N1 C5 C4 121.98(18) . . ?
C4 C5 C6 122.18(18) . . ?
N5 C37 H37A 109.3 . . ?
N5 C37 H37B 109.3 . . ?
N5 C37 C38 111.70(16) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C28 C35 C34 119.29(18) . . ?
C28 C35 C36 122.66(18) . . ?
C34 C35 C36 118.05(18) . . ?
C35 C34 H34 118.9 . . ?
C32 C34 C35 122.17(19) . . ?
C32 C34 H34 118.9 . . ?
N4 C26 C27 119.86(18) . . ?
N4 C26 C25 120.46(19) . . ?
C25 C26 C27 119.52(18) . . ?
C14 C7 N2 119.69(18) . . ?
C8 C7 N2 120.54(18) . . ?
C8 C7 C14 119.73(19) . . ?
N2 C6 C5 110.89(16) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C28 C29 C30 124.43(19) . . ?
C31 C29 C28 118.54(18) . . ?
C31 C29 C30 117.01(18) . . ?
N5 C27 C26 115.49(16) . . ?
N5 C27 H27A 108.4 . . ?
N5 C27 H27B 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C7 C14 C15 125.5(2) . . ?
C13 C14 C7 118.6(2) . . ?
C13 C14 C15 115.9(2) . . ?
C29 C31 H31 118.4 . . ?
C32 C31 C29 123.14(19) . . ?
C32 C31 H31 118.4 . . ?
N6 C38 C37 116.66(18) . . ?
N6 C38 C39 120.4(2) . . ?
C39 C38 C37 122.9(2) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C34 C32 C33 121.1(2) . . ?
C31 C32 C34 117.33(19) . . ?
C31 C32 C33 121.5(2) . . ?
C7 C8 C9 124.2(2) . . ?
C10 C8 C7 118.4(2) . . ?
C10 C8 C9 117.3(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
N3 C17 C16 116.66(19) . . ?
N3 C17 C18 121.8(2) . . ?
C18 C17 C16 121.4(2) . . ?
N2 C16 C17 110.95(17) . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C13 H13 118.7 . . ?
C11 C13 C14 122.7(2) . . ?
C11 C13 H13 118.7 . . ?
N4 C22 C23 122.4(2) . . ?
N4 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C8 C10 H10 118.4 . . ?
C11 C10 C8 123.2(2) . . ?
C11 C10 H10 118.4 . . ?
N6 C42 H42 118.8 . . ?
N6 C42 C41 122.4(3) . . ?
C41 C42 H42 118.8 . . ?
N3 C21 H21 118.9 . . ?
N3 C21 C20 122.2(2) . . ?
C20 C21 H21 118.9 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C13 C11 C12 121.4(3) . . ?
C10 C11 C13 117.4(2) . . ?
C10 C11 C12 121.2(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 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 H20 120.4 . . ?
C42 C41 H41 120.6 . . ?
C42 C41 C40 118.7(2) . . ?
C40 C41 H41 120.6 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(2) . . ?
C41 C40 H40 120.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 N1 C5 C6 -8.0(2) . . . . ?
Cu1 N1 C5 C4 175.27(15) . . . . ?
Cu1 N1 C1 C2 -176.49(16) . . . . ?
Cu1 N2 C7 C14 -178.29(14) . . . . ?
Cu1 N2 C7 C8 3.9(3) . . . . ?
Cu1 N2 C6 C5 -47.17(16) . . . . ?
Cu1 N2 C16 C17 48.20(17) . . . . ?
Cu1 N3 C17 C16 -0.9(2) . . . . ?
Cu1 N3 C17 C18 175.77(17) . . . . ?
Cu1 N3 C21 C20 -175.56(18) . . . . ?
Cu2 N4 C26 C27 0.1(2) . . . . ?
Cu2 N4 C26 C25 -175.25(16) . . . . ?
Cu2 N4 C22 C23 172.61(18) . . . . ?
Cu2 N6 C38 C37 6.9(2) . . . . ?
Cu2 N6 C38 C39 -175.26(16) . . . . ?
Cu2 N6 C42 C41 176.72(19) . . . . ?
N5 C28 C35 C34 -176.39(17) . . . . ?
N5 C28 C35 C36 3.2(3) . . . . ?
N5 C28 C29 C31 175.89(17) . . . . ?
N5 C28 C29 C30 -5.8(3) . . . . ?
N5 C37 C38 N6 -51.6(2) . . . . ?
N5 C37 C38 C39 130.7(2) . . . . ?
N1 C5 C6 N2 43.1(2) . . . . ?
N1 C5 C4 C3 1.7(3) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
N2 C7 C14 C13 -177.49(18) . . . . ?
N2 C7 C14 C15 0.1(3) . . . . ?
N2 C7 C8 C10 176.6(2) . . . . ?
N2 C7 C8 C9 -2.3(3) . . . . ?
N4 C26 C27 N5 30.5(3) . . . . ?
N4 C26 C25 C24 2.5(3) . . . . ?
N3 C17 C16 N2 -38.3(3) . . . . ?
N3 C17 C18 C19 -0.1(4) . . . . ?
N3 C21 C20 C19 0.4(4) . . . . ?
N6 C38 C39 C40 -1.7(3) . . . . ?
N6 C42 C41 C40 -1.6(4) . . . . ?
C28 N5 C37 C38 -84.9(2) . . . . ?
C28 N5 C27 C26 108.74(19) . . . . ?
C28 C35 C34 C32 0.7(3) . . . . ?
C28 C29 C31 C32 0.3(3) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
C5 C4 C3 C2 0.9(3) . . . . ?
C37 N5 C28 C35 109.85(19) . . . . ?
C37 N5 C28 C29 -67.6(2) . . . . ?
C37 N5 C27 C26 -124.56(19) . . . . ?
C37 C38 C39 C40 176.0(2) . . . . ?
C35 C28 C29 C31 -1.6(3) . . . . ?
C35 C28 C29 C30 176.67(19) . . . . ?
C35 C34 C32 C31 -1.9(3) . . . . ?
C35 C34 C32 C33 176.7(2) . . . . ?
C26 N4 C22 C23 -0.8(3) . . . . ?
C26 C25 C24 C23 -1.1(4) . . . . ?
C7 N2 C6 C5 87.32(19) . . . . ?
C7 N2 C16 C17 -86.6(2) . . . . ?
C7 C14 C13 C11 1.0(3) . . . . ?
C7 C8 C10 C11 0.9(4) . . . . ?
C6 N2 C7 C14 66.0(2) . . . . ?
C6 N2 C7 C8 -111.8(2) . . . . ?
C6 N2 C16 C17 147.14(17) . . . . ?
C6 C5 C4 C3 -174.82(19) . . . . ?
C29 C28 C35 C34 1.1(3) . . . . ?
C29 C28 C35 C36 -179.31(19) . . . . ?
C29 C31 C32 C34 1.4(3) . . . . ?
C29 C31 C32 C33 -177.2(2) . . . . ?
C27 N5 C28 C35 -120.31(19) . . . . ?
C27 N5 C28 C29 62.2(2) . . . . ?
C27 N5 C37 C38 146.80(17) . . . . ?
C27 C26 C25 C24 -172.9(2) . . . . ?
C14 C7 C8 C10 -1.2(3) . . . . ?
C14 C7 C8 C9 179.9(2) . . . . ?
C14 C13 C11 C10 -1.3(4) . . . . ?
C14 C13 C11 C12 176.2(3) . . . . ?
C38 N6 C42 C41 -1.6(3) . . . . ?
C38 C39 C40 C41 -1.5(4) . . . . ?
C4 C5 C6 N2 -140.18(19) . . . . ?
C4 C3 C2 C1 -2.3(3) . . . . ?
C8 C7 C14 C13 0.3(3) . . . . ?
C8 C7 C14 C15 178.0(2) . . . . ?
C8 C10 C11 C13 0.4(4) . . . . ?
C8 C10 C11 C12 -177.2(3) . . . . ?
C1 N1 C5 C6 173.98(18) . . . . ?
C1 N1 C5 C4 -2.7(3) . . . . ?
C17 N3 C21 C20 1.5(3) . . . . ?
C17 C18 C19 C20 2.1(4) . . . . ?
C16 N2 C7 C14 -62.1(2) . . . . ?
C16 N2 C7 C8 120.1(2) . . . . ?
C16 N2 C6 C5 -145.62(17) . . . . ?
C16 C17 C18 C19 176.4(2) . . . . ?
C25 C26 C27 N5 -154.11(19) . . . . ?
C36 C35 C34 C32 -178.9(2) . . . . ?
C22 N4 C26 C27 173.78(19) . . . . ?
C22 N4 C26 C25 -1.6(3) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C24 C23 C22 N4 2.2(4) . . . . ?
C30 C29 C31 C32 -178.1(2) . . . . ?
C15 C14 C13 C11 -176.9(2) . . . . ?
C18 C17 C16 N2 145.0(2) . . . . ?
C42 N6 C38 C37 -174.53(19) . . . . ?
C42 N6 C38 C39 3.3(3) . . . . ?
C42 C41 C40 C39 3.1(4) . . . . ?
C21 N3 C17 C16 -178.33(19) . . . . ?
C21 N3 C17 C18 -1.7(3) . . . . ?
C21 C20 C19 C18 -2.2(4) . . . . ?
C9 C8 C10 C11 179.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
