# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_cudmptbp_a
_database_code_depnum_ccdc_archive 'CCDC 2260136'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;NIIST
India
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Cl2 Cu N3'
_chemical_formula_sum            'C23 H25 Cl2 Cu N3'
_chemical_formula_weight         477.90
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6333(14)
_cell_length_b                   10.9047(10)
_cell_length_c                   13.8605(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.202(3)
_cell_angle_gamma                90
_cell_volume                     2257.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             4190
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.046
_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)+(0.0393P)²+0.4573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14), C18(H18), C19(H19),
 C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.22982(3) 0.43676(4) 0.37062(3) 0.03584(16) Uani 1 1 d . . . . .
Cl1 Cl 0.18260(7) 0.45208(9) 0.19545(7) 0.0479(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30026(7) 0.49670(11) 0.53472(7) 0.0520(3) Uani 1 1 d . . . . .
N1 N 0.1244(2) 0.3095(3) 0.3983(2) 0.0409(8) Uani 1 1 d . . . . .
N2 N 0.1299(2) 0.5546(3) 0.3670(2) 0.0384(8) Uani 1 1 d . . . . .
N3 N 0.3336(2) 0.3306(3) 0.3622(2) 0.0393(8) Uani 1 1 d . . . . .
C4 C 0.1226(3) 0.1908(4) 0.4182(3) 0.0555(12) Uani 1 1 d . . . . .
C5 C 0.0423(4) 0.1315(5) 0.4209(3) 0.0687(15) Uani 1 1 d . . . . .
H5 H 0.041940 0.047465 0.432131 0.082 Uiso 1 1 calc R U . . .
C6 C -0.0329(4) 0.1973(6) 0.4070(3) 0.0719(16) Uani 1 1 d . . . . .
H6 H -0.085464 0.158308 0.408374 0.086 Uiso 1 1 calc R U . . .
C7 C -0.0332(3) 0.3229(5) 0.3908(3) 0.0555(12) Uani 1 1 d . . . . .
C8 C 0.0482(3) 0.3759(4) 0.3859(3) 0.0420(10) Uani 1 1 d . . . . .
C9 C -0.1090(3) 0.3995(6) 0.3811(3) 0.0768(18) Uani 1 1 d . . . . .
H9 H -0.162400 0.364502 0.384048 0.092 Uiso 1 1 calc R U . . .
C10 C -0.1051(3) 0.5193(7) 0.3680(3) 0.0777(18) Uani 1 1 d . . . . .
H10 H -0.155720 0.566720 0.362939 0.093 Uiso 1 1 calc R U . . .
C11 C -0.0253(3) 0.5778(5) 0.3615(3) 0.0590(13) Uani 1 1 d . . . . .
C12 C 0.0519(3) 0.5046(4) 0.3705(3) 0.0427(10) Uani 1 1 d . . . . .
C13 C -0.0165(4) 0.7032(6) 0.3506(3) 0.0738(17) Uani 1 1 d . . . . .
H13 H -0.065310 0.754267 0.345277 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0618(4) 0.7517(5) 0.3476(3) 0.0698(16) Uani 1 1 d . . . . .
H14 H 0.066762 0.835904 0.340049 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1362(3) 0.6752(4) 0.3559(3) 0.0517(12) Uani 1 1 d . . . . .
C16 C 0.2225(3) 0.7260(4) 0.3487(3) 0.0723(15) Uani 1 1 d . . . . .
H16A H 0.270085 0.701947 0.407047 0.109 Uiso 1 1 calc R U . . .
H16B H 0.218847 0.813881 0.345352 0.109 Uiso 1 1 calc R U . . .
H16C H 0.234090 0.695053 0.288932 0.109 Uiso 1 1 calc R U . . .
C17 C 0.2076(4) 0.1200(4) 0.4398(4) 0.0862(18) Uani 1 1 d . . . . .
H17A H 0.215708 0.091546 0.377551 0.129 Uiso 1 1 calc R U . . .
H17B H 0.205090 0.051068 0.481932 0.129 Uiso 1 1 calc R U . . .
H17C H 0.256957 0.171846 0.473930 0.129 Uiso 1 1 calc R U . . .
C18 C 0.3235(3) 0.2457(4) 0.2900(3) 0.0472(11) Uani 1 1 d . . . . .
H18 H 0.266498 0.235040 0.245146 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3907(3) 0.1737(4) 0.2774(3) 0.0504(11) Uani 1 1 d . . . . .
H19 H 0.378392 0.115544 0.226052 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4772(3) 0.1870(4) 0.3407(3) 0.0457(11) Uani 1 1 d . . . . .
C21 C 0.4885(3) 0.2754(4) 0.4141(3) 0.0551(12) Uani 1 1 d . . . . .
H21 H 0.545270 0.289922 0.458115 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4172(3) 0.3425(4) 0.4234(3) 0.0495(11) Uani 1 1 d . . . . .
H22 H 0.427596 0.399704 0.475356 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5536(3) 0.1100(4) 0.3258(4) 0.0653(14) Uani 1 1 d . . . . .
C24 C 0.5341(5) -0.0242(5) 0.3387(6) 0.137(3) Uani 1 1 d . . . . .
H24A H 0.536350 -0.039289 0.407664 0.206 Uiso 1 1 calc R U . . .
H24B H 0.578034 -0.074065 0.321436 0.206 Uiso 1 1 calc R U . . .
H24C H 0.475604 -0.044292 0.295243 0.206 Uiso 1 1 calc R U . . .
C25 C 0.5572(4) 0.1254(6) 0.2176(4) 0.112(2) Uani 1 1 d . . . . .
H25A H 0.501462 0.099115 0.171368 0.168 Uiso 1 1 calc R U . . .
H25B H 0.605124 0.076606 0.207934 0.168 Uiso 1 1 calc R U . . .
H25C H 0.567257 0.210063 0.205476 0.168 Uiso 1 1 calc R U . . .
C26 C 0.6430(3) 0.1457(6) 0.3958(5) 0.133(3) Uani 1 1 d . . . . .
H26A H 0.656207 0.228801 0.382489 0.200 Uiso 1 1 calc R U . . .
H26B H 0.688272 0.092267 0.385416 0.200 Uiso 1 1 calc R U . . .
H26C H 0.641728 0.138761 0.464440 0.200 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
Cu Cl1 2.3254(10) . ?
Cu Cl2 2.3091(11) . ?
Cu N1 2.271(3) . ?
Cu N2 2.013(3) . ?
Cu N3 2.025(3) . ?
N1 C4 1.326(5) . ?
N1 C8 1.361(5) . ?
N2 C12 1.350(5) . ?
N2 C15 1.330(5) . ?
N3 C18 1.339(4) . ?
N3 C22 1.337(4) . ?
C4 C5 1.422(6) . ?
C4 C17 1.489(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.343(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(6) . ?
C7 C8 1.418(5) . ?
C7 C9 1.422(6) . ?
C8 C12 1.423(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.324(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.428(7) . ?
C11 C12 1.421(6) . ?
C11 C13 1.386(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(6) . ?
C15 C16 1.488(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.363(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(5) . ?
C20 C21 1.375(5) . ?
C20 C23 1.524(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.516(7) . ?
C23 C25 1.526(7) . ?
C23 C26 1.498(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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 Cu Cl1 156.89(5) . . ?
N1 Cu Cl1 101.43(8) . . ?
N1 Cu Cl2 99.49(8) . . ?
N2 Cu Cl1 85.62(9) . . ?
N2 Cu Cl2 89.10(9) . . ?
N2 Cu N1 78.33(13) . . ?
N2 Cu N3 173.43(13) . . ?
N3 Cu Cl1 89.63(9) . . ?
N3 Cu Cl2 93.52(9) . . ?
N3 Cu N1 107.11(12) . . ?
C4 N1 Cu 133.9(3) . . ?
C4 N1 C8 118.3(4) . . ?
C8 N1 Cu 107.8(3) . . ?
C12 N2 Cu 116.3(3) . . ?
C15 N2 Cu 123.4(3) . . ?
C15 N2 C12 120.2(4) . . ?
C18 N3 Cu 121.2(3) . . ?
C22 N3 Cu 123.9(3) . . ?
C22 N3 C18 114.8(3) . . ?
N1 C4 C5 121.6(5) . . ?
N1 C4 C17 118.4(4) . . ?
C5 C4 C17 120.1(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 116.7(5) . . ?
C6 C7 C9 123.9(5) . . ?
C8 C7 C9 119.4(5) . . ?
N1 C8 C7 122.9(4) . . ?
N1 C8 C12 118.1(4) . . ?
C7 C8 C12 119.0(4) . . ?
C7 C9 H9 119.3 . . ?
C10 C9 C7 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(5) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.6(5) . . ?
C13 C11 C10 124.3(5) . . ?
C13 C11 C12 117.0(5) . . ?
N2 C12 C8 118.8(4) . . ?
N2 C12 C11 121.5(4) . . ?
C11 C12 C8 119.8(4) . . ?
C11 C13 H13 119.6 . . ?
C14 C13 C11 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C14 120.4(5) . . ?
N2 C15 C16 118.4(4) . . ?
C14 C15 C16 121.1(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 117.7 . . ?
N3 C18 C19 124.6(4) . . ?
C19 C18 H18 117.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C23 121.0(4) . . ?
C21 C20 C19 115.5(4) . . ?
C21 C20 C23 123.5(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
N3 C22 C21 123.9(4) . . ?
N3 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C20 C23 C25 109.3(4) . . ?
C24 C23 C20 108.8(4) . . ?
C24 C23 C25 106.8(5) . . ?
C26 C23 C20 112.8(4) . . ?
C26 C23 C24 110.8(5) . . ?
C26 C23 C25 108.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cu N1 C4 C5 -172.6(3) . . . . ?
Cu N1 C4 C17 8.5(6) . . . . ?
Cu N1 C8 C7 175.6(3) . . . . ?
Cu N1 C8 C12 -6.5(4) . . . . ?
Cu N2 C12 C8 5.8(4) . . . . ?
Cu N2 C12 C11 -175.7(3) . . . . ?
Cu N2 C15 C14 176.0(3) . . . . ?
Cu N2 C15 C16 -1.8(5) . . . . ?
Cu N3 C18 C19 177.7(3) . . . . ?
Cu N3 C22 C21 -176.1(3) . . . . ?
N1 C4 C5 C6 -2.7(7) . . . . ?
N1 C8 C12 N2 1.2(5) . . . . ?
N1 C8 C12 C11 -177.3(3) . . . . ?
N3 C18 C19 C20 -1.1(7) . . . . ?
C4 N1 C8 C7 -1.6(5) . . . . ?
C4 N1 C8 C12 176.4(3) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C5 C6 C7 C8 2.3(6) . . . . ?
C5 C6 C7 C9 -176.4(4) . . . . ?
C6 C7 C8 N1 -1.4(6) . . . . ?
C6 C7 C8 C12 -179.3(3) . . . . ?
C6 C7 C9 C10 178.4(5) . . . . ?
C7 C8 C12 N2 179.3(3) . . . . ?
C7 C8 C12 C11 0.7(5) . . . . ?
C7 C9 C10 C11 0.9(8) . . . . ?
C8 N1 C4 C5 3.6(6) . . . . ?
C8 N1 C4 C17 -175.3(4) . . . . ?
C8 C7 C9 C10 -0.3(7) . . . . ?
C9 C7 C8 N1 177.4(3) . . . . ?
C9 C7 C8 C12 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C9 C10 C11 C13 -178.2(5) . . . . ?
C10 C11 C12 N2 -178.7(3) . . . . ?
C10 C11 C12 C8 -0.2(5) . . . . ?
C10 C11 C13 C14 178.3(4) . . . . ?
C11 C13 C14 C15 -0.2(7) . . . . ?
C12 N2 C15 C14 -0.1(5) . . . . ?
C12 N2 C15 C16 -177.8(3) . . . . ?
C12 C11 C13 C14 0.7(6) . . . . ?
C13 C11 C12 N2 -1.0(6) . . . . ?
C13 C11 C12 C8 177.5(4) . . . . ?
C13 C14 C15 N2 -0.2(6) . . . . ?
C13 C14 C15 C16 177.5(4) . . . . ?
C15 N2 C12 C8 -177.9(3) . . . . ?
C15 N2 C12 C11 0.6(5) . . . . ?
C17 C4 C5 C6 176.1(4) . . . . ?
C18 N3 C22 C21 0.7(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C18 C19 C20 C23 -178.2(4) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C19 C20 C23 C24 -61.7(6) . . . . ?
C19 C20 C23 C25 54.6(6) . . . . ?
C19 C20 C23 C26 174.8(5) . . . . ?
C20 C21 C22 N3 -1.8(7) . . . . ?
C21 C20 C23 C24 120.3(5) . . . . ?
C21 C20 C23 C25 -123.4(5) . . . . ?
C21 C20 C23 C26 -3.2(7) . . . . ?
C22 N3 C18 C19 0.8(6) . . . . ?
C23 C20 C21 C22 179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cudmpcltfsi_a
_database_code_depnum_ccdc_archive 'CCDC 2260137'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;NIIST
India
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cl Cu N4'
_chemical_formula_sum            'C28 H24 Cl Cu N4'
_chemical_formula_weight         515.50
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.007(7)
_cell_length_b                   7.713(3)
_cell_length_c                   27.450(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.930(12)
_cell_angle_gamma                90
_cell_volume                     3364(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.439
_diffrn_reflns_theta_min         1.282
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3703
_reflns_number_total             8374
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         8374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1557P)²+0.3323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2953
_refine_ls_wR_factor_ref         0.3426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16), C17(H17),
 C22(H22), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25599(5) 0.84126(12) 0.54593(3) 0.0380(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24743(11) 1.1417(3) 0.54002(7) 0.0500(5) Uani 1 1 d . . . . .
N1 N 0.3569(3) 0.7270(8) 0.51025(19) 0.0370(13) Uani 1 1 d . . . . .
N2 N 0.3547(3) 0.8870(8) 0.59729(19) 0.0400(14) Uani 1 1 d . . . . .
N3 N 0.1972(3) 0.6404(7) 0.5807(2) 0.0375(13) Uani 1 1 d . . . . .
N4 N 0.1495(3) 0.8192(7) 0.49911(18) 0.0355(13) Uani 1 1 d . . . . .
C1 C 0.3589(5) 0.6402(10) 0.4684(3) 0.0487(19) Uani 1 1 d . . . . .
C2 C 0.4354(5) 0.6296(10) 0.4469(3) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.435606 0.573011 0.416996 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5054(5) 0.6974(11) 0.4681(3) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.553828 0.688571 0.452622 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5101(4) 0.7840(10) 0.5140(3) 0.0416(17) Uani 1 1 d . . . . .
C5 C 0.4298(4) 0.7921(9) 0.5327(2) 0.0363(16) Uani 1 1 d . . . . .
C6 C 0.4281(4) 0.8756(10) 0.5798(2) 0.0416(18) Uani 1 1 d . . . . .
C7 C 0.5046(5) 0.9336(11) 0.6060(3) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.4976(5) 1.0117(11) 0.6532(3) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.544817 1.056142 0.672202 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4212(6) 1.0186(12) 0.6690(3) 0.065(3) Uani 1 1 d . . . . .
H9 H 0.416509 1.066570 0.699609 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3502(5) 0.9574(10) 0.6414(3) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.5806(4) 0.8498(11) 0.5396(3) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.630831 0.847507 0.525794 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5797(5) 0.9192(12) 0.5851(4) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.629749 0.957615 0.602566 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2628(5) 0.9634(12) 0.6605(3) 0.062(2) Uani 1 1 d . . . . .
H13A H 0.220145 0.986984 0.633668 0.092 Uiso 1 1 calc R U . . .
H13B H 0.262619 1.053171 0.684731 0.092 Uiso 1 1 calc R U . . .
H13C H 0.251657 0.853731 0.674961 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2813(5) 0.5445(10) 0.4472(3) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.270498 0.451144 0.468723 0.078 Uiso 1 1 calc R U . . .
H14B H 0.289633 0.498580 0.415653 0.078 Uiso 1 1 calc R U . . .
H14C H 0.234251 0.622472 0.443725 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2237(5) 0.5397(10) 0.6182(3) 0.0455(18) Uani 1 1 d . . . . .
C16 C 0.1636(6) 0.4591(11) 0.6455(3) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.183520 0.394124 0.673023 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0831(5) 0.4719(11) 0.6340(3) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.045900 0.417812 0.652682 0.066 Uiso 1 1 calc R U . . .
C18 C 0.0537(5) 0.5705(11) 0.5923(3) 0.0500(19) Uani 1 1 d . . . . .
C19 C 0.1147(4) 0.6510(9) 0.5661(2) 0.0381(16) Uani 1 1 d . . . . .
C20 C 0.0861(4) 0.7454(9) 0.5223(2) 0.0377(16) Uani 1 1 d . . . . .
C21 C 0.0039(4) 0.7472(9) 0.5032(3) 0.0408(17) Uani 1 1 d . . . . .
C22 C -0.0179(5) 0.8251(10) 0.4576(3) 0.0471(19) Uani 1 1 d . . . . .
H22 H -0.073918 0.831103 0.443944 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0425(5) 0.8905(10) 0.4342(2) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.028135 0.936954 0.403002 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1288(5) 0.8924(10) 0.4549(2) 0.0426(18) Uani 1 1 d . . . . .
C25 C -0.0329(4) 0.5908(11) 0.5756(3) 0.0470(19) Uani 1 1 d . . . . .
H25 H -0.073365 0.549912 0.594301 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0560(5) 0.6692(11) 0.5326(3) 0.058(2) Uani 1 1 d . . . . .
H26 H -0.113017 0.674205 0.521011 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3175(5) 0.4979(11) 0.6294(3) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.342760 0.496924 0.599450 0.093 Uiso 1 1 calc R U . . .
H27B H 0.324178 0.386158 0.644803 0.093 Uiso 1 1 calc R U . . .
H27C H 0.344273 0.584390 0.651100 0.093 Uiso 1 1 calc R U . . .
C28 C 0.1936(5) 0.9752(11) 0.4290(3) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.188658 1.098894 0.431172 0.083 Uiso 1 1 calc R U . . .
H28B H 0.186047 0.940759 0.395142 0.083 Uiso 1 1 calc R U . . .
H28C H 0.248356 0.939878 0.443804 0.083 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 2.326(2) . ?
Cu1 N1 2.174(6) . ?
Cu1 N2 2.017(5) . ?
Cu1 N3 2.101(6) . ?
Cu1 N4 2.015(5) . ?
N1 C1 1.333(9) . ?
N1 C5 1.349(8) . ?
N2 C6 1.325(9) . ?
N2 C10 1.338(9) . ?
N3 C15 1.316(9) . ?
N3 C19 1.336(9) . ?
N4 C20 1.384(9) . ?
N4 C24 1.344(8) . ?
C1 C2 1.425(11) . ?
C1 C14 1.500(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.308(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.420(11) . ?
C4 C5 1.441(9) . ?
C4 C11 1.355(10) . ?
C5 C6 1.448(9) . ?
C6 C7 1.416(9) . ?
C7 C8 1.446(12) . ?
C7 C12 1.398(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.347(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(11) . ?
C10 C13 1.552(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(12) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.432(11) . ?
C15 C27 1.529(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.293(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(11) . ?
C18 C19 1.423(10) . ?
C18 C25 1.416(10) . ?
C19 C20 1.432(9) . ?
C20 C21 1.356(9) . ?
C21 C22 1.395(10) . ?
C21 C26 1.456(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.324(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.430(10) . ?
C24 C28 1.471(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.337(11) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N1 Cu1 Cl1 114.42(17) . . ?
N2 Cu1 Cl1 84.79(18) . . ?
N2 Cu1 N1 79.9(2) . . ?
N2 Cu1 N3 99.6(2) . . ?
N3 Cu1 Cl1 137.78(17) . . ?
N3 Cu1 N1 107.7(2) . . ?
N4 Cu1 Cl1 90.09(17) . . ?
N4 Cu1 N1 107.2(2) . . ?
N4 Cu1 N2 172.6(2) . . ?
N4 Cu1 N3 80.6(2) . . ?
C1 N1 Cu1 133.5(5) . . ?
C1 N1 C5 118.1(6) . . ?
C5 N1 Cu1 107.0(4) . . ?
C6 N2 Cu1 112.9(4) . . ?
C6 N2 C10 120.1(6) . . ?
C10 N2 Cu1 125.5(5) . . ?
C15 N3 Cu1 132.1(5) . . ?
C15 N3 C19 119.0(6) . . ?
C19 N3 Cu1 107.4(4) . . ?
C20 N4 Cu1 110.6(4) . . ?
C24 N4 Cu1 129.6(5) . . ?
C24 N4 C20 118.4(6) . . ?
N1 C1 C2 119.8(8) . . ?
N1 C1 C14 118.4(7) . . ?
C2 C1 C14 121.6(7) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(8) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 112.5(7) . . ?
C11 C4 C3 126.0(7) . . ?
C11 C4 C5 121.5(7) . . ?
N1 C5 C4 125.5(6) . . ?
N1 C5 C6 117.7(6) . . ?
C4 C5 C6 116.8(6) . . ?
N2 C6 C5 117.8(6) . . ?
N2 C6 C7 123.1(7) . . ?
C7 C6 C5 119.0(7) . . ?
C6 C7 C8 115.6(7) . . ?
C12 C7 C6 120.1(8) . . ?
C12 C7 C8 124.2(7) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(7) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.3(8) . . ?
C10 C9 H9 118.9 . . ?
N2 C10 C9 120.5(8) . . ?
N2 C10 C13 117.8(7) . . ?
C9 C10 C13 121.7(7) . . ?
C4 C11 H11 119.2 . . ?
C4 C11 C12 121.6(7) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 119.4(7) . . ?
N3 C15 C27 119.9(7) . . ?
C16 C15 C27 120.5(7) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.5(7) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.7(8) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 C19 117.7(7) . . ?
C17 C18 C25 122.8(7) . . ?
C25 C18 C19 119.5(7) . . ?
N3 C19 C18 122.3(7) . . ?
N3 C19 C20 119.2(6) . . ?
C18 C19 C20 118.5(7) . . ?
N4 C20 C19 114.7(6) . . ?
C21 C20 N4 123.3(6) . . ?
C21 C20 C19 121.8(7) . . ?
C20 C21 C22 118.6(7) . . ?
C20 C21 C26 117.1(7) . . ?
C22 C21 C26 124.4(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(7) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.5(7) . . ?
C24 C23 H23 118.7 . . ?
N4 C24 C23 118.4(7) . . ?
N4 C24 C28 120.5(6) . . ?
C23 C24 C28 121.1(7) . . ?
C18 C25 H25 120.2 . . ?
C26 C25 C18 119.6(7) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 118.5 . . ?
C25 C26 C21 123.0(7) . . ?
C25 C26 H26 118.5 . . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
C15 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C1 C2 159.7(5) . . . . ?
Cu1 N1 C1 C14 -25.0(11) . . . . ?
Cu1 N1 C5 C4 -164.7(6) . . . . ?
Cu1 N1 C5 C6 16.1(7) . . . . ?
Cu1 N2 C6 C5 -15.3(8) . . . . ?
Cu1 N2 C6 C7 167.7(6) . . . . ?
Cu1 N2 C10 C9 -165.2(6) . . . . ?
Cu1 N2 C10 C13 16.1(10) . . . . ?
Cu1 N3 C15 C16 157.0(6) . . . . ?
Cu1 N3 C15 C27 -28.0(11) . . . . ?
Cu1 N3 C19 C18 -161.3(6) . . . . ?
Cu1 N3 C19 C20 19.2(7) . . . . ?
Cu1 N4 C20 C19 -19.9(7) . . . . ?
Cu1 N4 C20 C21 166.0(5) . . . . ?
Cu1 N4 C24 C23 -165.0(5) . . . . ?
Cu1 N4 C24 C28 13.9(10) . . . . ?
N1 C1 C2 C3 2.7(12) . . . . ?
N1 C5 C6 N2 -1.8(10) . . . . ?
N1 C5 C6 C7 175.3(7) . . . . ?
N2 C6 C7 C8 -1.7(12) . . . . ?
N2 C6 C7 C12 -179.4(7) . . . . ?
N3 C15 C16 C17 3.8(13) . . . . ?
N3 C19 C20 N4 -0.4(9) . . . . ?
N3 C19 C20 C21 173.8(6) . . . . ?
N4 C20 C21 C22 0.9(10) . . . . ?
N4 C20 C21 C26 -178.1(6) . . . . ?
C1 N1 C5 C4 3.4(10) . . . . ?
C1 N1 C5 C6 -175.8(6) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C2 C3 C4 C11 176.4(8) . . . . ?
C3 C4 C5 N1 -0.1(10) . . . . ?
C3 C4 C5 C6 179.0(6) . . . . ?
C3 C4 C11 C12 -175.0(8) . . . . ?
C4 C5 C6 N2 179.0(6) . . . . ?
C4 C5 C6 C7 -4.0(10) . . . . ?
C4 C11 C12 C7 -3.5(14) . . . . ?
C5 N1 C1 C2 -4.5(10) . . . . ?
C5 N1 C1 C14 170.8(7) . . . . ?
C5 C4 C11 C12 3.2(13) . . . . ?
C5 C6 C7 C8 -178.6(7) . . . . ?
C5 C6 C7 C12 3.7(12) . . . . ?
C6 N2 C10 C9 0.1(12) . . . . ?
C6 N2 C10 C13 -178.6(7) . . . . ?
C6 C7 C8 C9 1.9(12) . . . . ?
C6 C7 C12 C11 0.0(13) . . . . ?
C7 C8 C9 C10 -1.3(14) . . . . ?
C8 C7 C12 C11 -177.5(8) . . . . ?
C8 C9 C10 N2 0.3(14) . . . . ?
C8 C9 C10 C13 178.9(8) . . . . ?
C10 N2 C6 C5 177.6(7) . . . . ?
C10 N2 C6 C7 0.7(11) . . . . ?
C11 C4 C5 N1 -178.5(7) . . . . ?
C11 C4 C5 C6 0.6(11) . . . . ?
C12 C7 C8 C9 179.5(9) . . . . ?
C14 C1 C2 C3 -172.5(8) . . . . ?
C15 N3 C19 C18 6.1(11) . . . . ?
C15 N3 C19 C20 -173.4(6) . . . . ?
C15 C16 C17 C18 0.0(13) . . . . ?
C16 C17 C18 C19 -0.8(12) . . . . ?
C16 C17 C18 C25 178.6(8) . . . . ?
C17 C18 C19 N3 -2.3(11) . . . . ?
C17 C18 C19 C20 177.2(7) . . . . ?
C17 C18 C25 C26 -172.3(8) . . . . ?
C18 C19 C20 N4 -179.9(6) . . . . ?
C18 C19 C20 C21 -5.7(10) . . . . ?
C18 C25 C26 C21 -4.5(12) . . . . ?
C19 N3 C15 C16 -6.7(11) . . . . ?
C19 N3 C15 C27 168.3(7) . . . . ?
C19 C18 C25 C26 7.2(12) . . . . ?
C19 C20 C21 C22 -172.8(7) . . . . ?
C19 C20 C21 C26 8.3(10) . . . . ?
C20 N4 C24 C23 0.1(10) . . . . ?
C20 N4 C24 C28 179.0(6) . . . . ?
C20 C21 C22 C23 1.7(11) . . . . ?
C20 C21 C26 C25 -3.2(11) . . . . ?
C21 C22 C23 C24 -3.3(12) . . . . ?
C22 C21 C26 C25 177.9(8) . . . . ?
C22 C23 C24 N4 2.5(11) . . . . ?
C22 C23 C24 C28 -176.4(8) . . . . ?
C24 N4 C20 C19 172.3(6) . . . . ?
C24 N4 C20 C21 -1.8(10) . . . . ?
C25 C18 C19 N3 178.3(7) . . . . ?
C25 C18 C19 C20 -2.2(11) . . . . ?
C26 C21 C22 C23 -179.5(7) . . . . ?
C27 C15 C16 C17 -171.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.486 -0.290 0.250 661.8 346.4 ?
2 -0.137 -0.414 0.750 661.8 346.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
