# 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 2021

####################################################################### 
# 
# 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 
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data_923chemsabihashaikh_0m
_database_code_depnum_ccdc_archive 'CCDC 2083839'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat'
;Karnatak University
India
;
_audit_update_record             
;
2021-05-16 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 Cl2 Cu N5 O5'
_chemical_formula_sum            'C37 H27 Cl2 Cu N5 O5'
_chemical_formula_weight         756.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3009(2)
_cell_length_b                   13.1441(2)
_cell_length_c                   15.0336(3)
_cell_angle_alpha                90.0470(10)
_cell_angle_beta                 91.3700(10)
_cell_angle_gamma                99.3240(10)
_cell_volume                     1618.13(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.7855
_cell_measurement_theta_min      2.4872
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8647.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.756
_diffrn_reflns_theta_min         1.355
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             7519
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.048
_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)+(0.0512P)²+0.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1196
_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:
 C1(H1), C5(H5), C22(H22), C10(H10), C14(H14), C19(H19), C2(H2), C18(H18),
 C3(H3), C20(H20), C8(H8), C9(H9), C25(H25), C31(H31), C27(H27), C29(H29),
 C13(H13), C12(H12), C26(H26), C30(H30), C35(H35)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C)
;
_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 0.66766(4) 0.76759(3) 0.68546(2) 0.03221(12) Uani 1 1 d . . . . .
Cl2 Cl 0.55037(10) 0.75204(7) 0.82299(5) 0.0483(2) Uani 1 1 d . . . . .
Cl1 Cl 0.83859(10) 0.83135(7) 0.57564(6) 0.0582(3) Uani 1 1 d . . . . .
O1 O 0.1995(3) 0.95775(16) 0.81819(13) 0.0453(5) Uani 1 1 d . . . . .
N2 N 0.3378(3) 1.07916(17) 0.72923(14) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.4962(3) 1.19793(16) 0.64587(14) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.7934(3) 0.45582(17) 0.94044(14) 0.0562(6) Uani 1 1 d . . . . .
N1 N 0.5058(3) 0.85791(17) 0.64279(14) 0.0314(5) Uani 1 1 d . . . . .
N3 N 0.8424(3) 0.69391(17) 0.73630(14) 0.0310(5) Uani 1 1 d . . . . .
O4 O 1.0269(3) 0.41796(18) 0.67704(15) 0.0601(7) Uani 1 1 d . . . . .
N4 N 0.9007(3) 0.43544(18) 0.80664(15) 0.0342(6) Uani 1 1 d . . . . .
C4 C 0.3657(3) 0.9995(2) 0.66817(17) 0.0295(6) Uani 1 1 d . . . . .
C21 C 0.9326(3) 0.5451(2) 0.79600(18) 0.0313(6) Uani 1 1 d . . . . .
C17 C 0.2970(3) 1.2334(2) 0.85234(18) 0.0288(6) Uani 1 1 d . . . . .
C15 C 0.2310(3) 1.1301(2) 0.86930(17) 0.0297(6) Uani 1 1 d . . . . .
C1 C 0.4463(3) 0.8531(2) 0.55897(18) 0.0344(7) Uani 1 1 d . . . . .
H1 H 0.477947 0.805341 0.520060 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2756(3) 1.3111(2) 0.91456(18) 0.0345(7) Uani 1 1 d . . . . .
C6 C 0.4127(3) 1.1812(2) 0.71083(19) 0.0349(7) Uani 1 1 d . . . . .
C5 C 0.4652(3) 0.9305(2) 0.69617(18) 0.0310(6) Uani 1 1 d . . . . .
H5 H 0.505574 0.934785 0.754523 0.037 Uiso 1 1 calc R . . . .
C33 C 0.8222(3) 0.3962(2) 0.88388(19) 0.0366(7) Uani 1 1 d . . . . .
C22 C 0.8192(3) 0.5930(2) 0.75117(17) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.722630 0.553127 0.730524 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2527(3) 1.0477(2) 0.80644(18) 0.0327(6) Uani 1 1 d . . . . .
C23 C 0.9544(4) 0.3752(2) 0.7391(2) 0.0393(7) Uani 1 1 d . . . . .
C10 C 0.3434(4) 1.4140(2) 0.8967(2) 0.0424(8) Uani 1 1 d . . . . .
H10 H 0.333762 1.465178 0.938055 0.051 Uiso 1 1 calc R . . . .
C14 C 0.1451(3) 1.1044(2) 0.94534(19) 0.0396(7) Uani 1 1 d . . . . .
H14 H 0.101447 1.035863 0.956054 0.047 Uiso 1 1 calc R . . . .
C32 C 0.7790(3) 0.2834(2) 0.88938(19) 0.0355(7) Uani 1 1 d . . . . .
C7 C 0.3835(3) 1.2617(2) 0.77421(18) 0.0321(6) Uani 1 1 d . . . . .
C19 C 1.1008(3) 0.7082(2) 0.81216(19) 0.0381(7) Uani 1 1 d . . . . .
H19 H 1.196542 0.749448 0.832212 0.046 Uiso 1 1 calc R . . . .
C2 C 0.3402(4) 0.9162(2) 0.52837(19) 0.0387(7) Uani 1 1 d . . . . .
H2 H 0.296024 0.907759 0.470898 0.046 Uiso 1 1 calc R . . . .
C18 C 0.9827(3) 0.7506(2) 0.76596(18) 0.0348(7) Uani 1 1 d . . . . .
H18 H 1.000882 0.821119 0.754888 0.042 Uiso 1 1 calc R . . . .
C24 C 0.9133(3) 0.2629(2) 0.74834(19) 0.0374(7) Uani 1 1 d . . . . .
C34 C 0.8268(3) 0.2204(2) 0.82247(19) 0.0362(7) Uani 1 1 d . . . . .
C3 C 0.2994(3) 0.9919(2) 0.58302(18) 0.0366(7) Uani 1 1 d . . . . .
H3 H 0.229762 1.036268 0.563151 0.044 Uiso 1 1 calc R . . . .
C20 C 1.0745(3) 0.6035(2) 0.82819(19) 0.0392(7) Uani 1 1 d . . . . .
H20 H 1.151279 0.573132 0.860149 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4426(4) 1.3631(2) 0.7582(2) 0.0440(8) Uani 1 1 d . . . . .
H8 H 0.496726 1.381433 0.705717 0.053 Uiso 1 1 calc R . . . .
C9 C 0.4226(4) 1.4398(2) 0.8198(2) 0.0488(8) Uani 1 1 d . . . . .
H9 H 0.463620 1.508472 0.808145 0.059 Uiso 1 1 calc R . . . .
C25 C 0.9599(4) 0.2000(3) 0.6832(2) 0.0470(8) Uani 1 1 d . . . . .
H25 H 1.017086 0.228923 0.634435 0.056 Uiso 1 1 calc R . . . .
C28 C 0.7863(4) 0.1116(2) 0.8292(2) 0.0433(8) Uani 1 1 d . . . . .
C31 C 0.6928(4) 0.2400(3) 0.9608(2) 0.0475(8) Uani 1 1 d . . . . .
H31 H 0.661210 0.282179 1.004593 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8372(4) 0.0500(3) 0.7622(3) 0.0553(10) Uani 1 1 d . . . . .
H27 H 0.813277 -0.021373 0.766729 0.066 Uiso 1 1 calc R . . . .
C29 C 0.6985(4) 0.0706(3) 0.9041(3) 0.0586(10) Uani 1 1 d . . . . .
H29 H 0.671532 -0.000557 0.909940 0.070 Uiso 1 1 calc R . . . .
C13 C 0.1230(4) 1.1808(3) 1.0066(2) 0.0470(8) Uani 1 1 d . . . . .
H13 H 0.064198 1.162827 1.057735 0.056 Uiso 1 1 calc R . . . .
C12 C 0.1868(4) 1.2812(3) 0.99208(19) 0.0436(8) Uani 1 1 d . . . . .
H12 H 0.171938 1.331006 1.033705 0.052 Uiso 1 1 calc R . . . .
C26 C 0.9209(4) 0.0928(3) 0.6907(2) 0.0543(9) Uani 1 1 d . . . . .
H26 H 0.952068 0.050489 0.646892 0.065 Uiso 1 1 calc R . . . .
C30 C 0.6525(4) 0.1333(3) 0.9680(2) 0.0567(10) Uani 1 1 d . . . . .
H30 H 0.594175 0.104689 1.016435 0.068 Uiso 1 1 calc R . . . .
O5 O 0.5155(3) 0.61706(17) 0.62656(14) 0.0533(6) Uani 1 1 d . . . . .
N5 N 0.2700(3) 0.6080(2) 0.55449(16) 0.0431(6) Uani 1 1 d . . . . .
C35 C 0.3685(4) 0.6232(2) 0.6243(2) 0.0464(8) Uani 1 1 d . . . . .
H35 H 0.323416 0.640332 0.677226 0.056 Uiso 1 1 calc R . . . .
C37 C 0.1028(4) 0.6292(3) 0.5569(2) 0.0607(10) Uani 1 1 d . . . . .
H37A H 0.027744 0.566484 0.546164 0.091 Uiso 1 1 calc GR . . . .
H37B H 0.087004 0.678535 0.511741 0.091 Uiso 1 1 calc GR . . . .
H37C H 0.083607 0.656466 0.614198 0.091 Uiso 1 1 calc GR . . . .
C36 C 0.3298(5) 0.5809(4) 0.4699(2) 0.0908(16) Uani 1 1 d . . . . .
H36A H 0.446967 0.594375 0.471423 0.136 Uiso 1 1 calc GR . . . .
H36B H 0.289276 0.621356 0.423809 0.136 Uiso 1 1 calc GR . . . .
H36C H 0.292821 0.509073 0.457985 0.136 Uiso 1 1 calc GR . . . .


_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 Cl2 2.3016(8) . ?
Cu1 Cl1 2.2738(9) . ?
Cu1 N1 2.026(2) . ?
Cu1 N3 2.007(2) . ?
Cu1 O5 2.330(2) . ?
O1 C16 1.208(3) . ?
N2 C4 1.443(3) . ?
N2 C6 1.414(3) . ?
N2 C16 1.401(3) . ?
O2 C6 1.211(3) . ?
O3 C33 1.210(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.335(3) . ?
N3 C22 1.329(3) . ?
N3 C18 1.343(3) . ?
O4 C23 1.211(4) . ?
N4 C21 1.432(3) . ?
N4 C33 1.403(4) . ?
N4 C23 1.410(4) . ?
C4 C5 1.381(3) . ?
C4 C3 1.378(4) . ?
C21 C22 1.378(3) . ?
C21 C20 1.375(4) . ?
C17 C15 1.404(4) . ?
C17 C11 1.419(4) . ?
C17 C7 1.410(4) . ?
C15 C16 1.473(4) . ?
C15 C14 1.376(4) . ?
C1 C2 1.376(4) . ?
C11 C10 1.408(4) . ?
C11 C12 1.415(4) . ?
C6 C7 1.476(4) . ?
C33 C32 1.470(4) . ?
C23 C24 1.469(4) . ?
C10 C9 1.359(4) . ?
C14 C13 1.400(4) . ?
C32 C34 1.407(4) . ?
C32 C31 1.377(4) . ?
C7 C8 1.368(4) . ?
C19 C18 1.378(4) . ?
C19 C20 1.380(4) . ?
C2 C3 1.379(4) . ?
C24 C34 1.407(4) . ?
C24 C25 1.383(4) . ?
C34 C28 1.419(4) . ?
C8 C9 1.401(4) . ?
C25 C26 1.399(4) . ?
C28 C27 1.406(4) . ?
C28 C29 1.415(5) . ?
C31 C30 1.392(5) . ?
C27 C26 1.365(5) . ?
C29 C30 1.366(5) . ?
C13 C12 1.360(4) . ?
O5 C35 1.236(4) . ?
N5 C35 1.309(4) . ?
N5 C37 1.461(4) . ?
N5 C36 1.442(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 O5 95.41(6) . . ?
Cl1 Cu1 Cl2 159.36(4) . . ?
Cl1 Cu1 O5 105.15(6) . . ?
N1 Cu1 Cl2 90.84(7) . . ?
N1 Cu1 Cl1 89.66(7) . . ?
N1 Cu1 O5 93.87(8) . . ?
N3 Cu1 Cl2 87.41(7) . . ?
N3 Cu1 Cl1 89.50(7) . . ?
N3 Cu1 N1 172.71(9) . . ?
N3 Cu1 O5 93.34(8) . . ?
C6 N2 C4 117.3(2) . . ?
C16 N2 C4 117.1(2) . . ?
C16 N2 C6 125.2(2) . . ?
C1 N1 Cu1 121.80(19) . . ?
C5 N1 Cu1 120.26(18) . . ?
C5 N1 C1 117.7(2) . . ?
C22 N3 Cu1 123.03(18) . . ?
C22 N3 C18 118.2(2) . . ?
C18 N3 Cu1 118.31(19) . . ?
C33 N4 C21 117.9(2) . . ?
C33 N4 C23 125.0(3) . . ?
C23 N4 C21 117.1(2) . . ?
C5 C4 N2 118.3(2) . . ?
C3 C4 N2 122.1(2) . . ?
C3 C4 C5 119.6(3) . . ?
C22 C21 N4 119.1(2) . . ?
C20 C21 N4 121.7(2) . . ?
C20 C21 C22 119.2(3) . . ?
C15 C17 C11 119.6(3) . . ?
C15 C17 C7 121.3(3) . . ?
C7 C17 C11 119.1(3) . . ?
C17 C15 C16 120.8(2) . . ?
C14 C15 C17 120.4(3) . . ?
C14 C15 C16 118.8(3) . . ?
N1 C1 C2 122.4(3) . . ?
C10 C11 C17 118.8(3) . . ?
C10 C11 C12 123.0(3) . . ?
C12 C11 C17 118.3(3) . . ?
N2 C6 C7 116.6(2) . . ?
O2 C6 N2 119.5(3) . . ?
O2 C6 C7 123.9(3) . . ?
N1 C5 C4 122.6(2) . . ?
O3 C33 N4 118.9(3) . . ?
O3 C33 C32 124.5(3) . . ?
N4 C33 C32 116.5(3) . . ?
N3 C22 C21 122.6(3) . . ?
O1 C16 N2 120.4(3) . . ?
O1 C16 C15 123.4(3) . . ?
N2 C16 C15 116.1(3) . . ?
O4 C23 N4 119.1(3) . . ?
O4 C23 C24 124.2(3) . . ?
N4 C23 C24 116.6(3) . . ?
C9 C10 C11 121.0(3) . . ?
C15 C14 C13 120.2(3) . . ?
C34 C32 C33 120.1(3) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 C34 120.3(3) . . ?
C17 C7 C6 119.7(3) . . ?
C8 C7 C17 120.0(3) . . ?
C8 C7 C6 120.3(3) . . ?
C18 C19 C20 118.9(3) . . ?
C1 C2 C3 119.9(3) . . ?
N3 C18 C19 122.4(3) . . ?
C34 C24 C23 120.0(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C34 120.8(3) . . ?
C32 C34 C28 119.6(3) . . ?
C24 C34 C32 121.4(3) . . ?
C24 C34 C28 119.0(3) . . ?
C4 C3 C2 117.6(3) . . ?
C21 C20 C19 118.7(3) . . ?
C7 C8 C9 120.9(3) . . ?
C10 C9 C8 120.1(3) . . ?
C24 C25 C26 119.8(3) . . ?
C27 C28 C34 118.7(3) . . ?
C27 C28 C29 123.3(3) . . ?
C29 C28 C34 118.0(3) . . ?
C32 C31 C30 120.5(3) . . ?
C26 C27 C28 121.4(3) . . ?
C30 C29 C28 121.3(3) . . ?
C12 C13 C14 120.5(3) . . ?
C13 C12 C11 121.0(3) . . ?
C27 C26 C25 120.3(3) . . ?
C29 C30 C31 120.2(3) . . ?
C35 O5 Cu1 110.5(2) . . ?
C35 N5 C37 121.5(3) . . ?
C35 N5 C36 120.5(3) . . ?
C36 N5 C37 117.7(3) . . ?
O5 C35 N5 126.3(3) . . ?

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

data_851chemvinayakkamat_0m
_database_code_depnum_ccdc_archive 'CCDC 2083838'
loop_
_audit_author_name
_audit_author_address
'Satish Bhat'
;Karnatak University
India
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H18 Cl2 Cu N4 O2'
_chemical_formula_sum            'C29 H18 Cl2 Cu N4 O2'
_chemical_formula_weight         588.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8396(3)
_cell_length_b                   14.4614(5)
_cell_length_c                   17.5182(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.273(2)
_cell_angle_gamma                90
_cell_volume                     2482.19(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.4167
_cell_measurement_theta_min      2.5109
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.669
_diffrn_reflns_theta_max         24.669
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2761
_reflns_number_total             4197
_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 V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      0.983
_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)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C3(H3), C13(H13), C10(H10), C15(H15), C5(H5), C1(H1), C8(H8),
 C9(H9), C14(H14), C6(H6), C2(H2), C20(H20), C26(H26), C22(H22), C24(H24),
 C21(H21), C25(H25)
;
_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 0.79654(4) 0.36940(3) 0.16034(2) 0.04802(16) Uani 1 1 d . . . . .
Cl1 Cl 0.75402(8) 0.52453(6) 0.21031(5) 0.0499(2) Uani 1 1 d . . . . .
Cl2 Cl 1.00528(9) 0.36486(9) 0.11488(5) 0.0815(4) Uani 1 1 d . . . . .
O1 O 0.6071(2) 0.30907(18) 0.41297(15) 0.0609(7) Uani 1 1 d . . . . .
N4 N 0.8193(3) 0.34898(19) 0.46468(15) 0.0447(7) Uani 1 1 d . . . . .
N3 N 0.8725(3) 0.3157(2) 0.26208(15) 0.0456(7) Uani 1 1 d . . . . .
N1 N 0.6036(3) 0.31444(19) 0.17265(16) 0.0462(7) Uani 1 1 d . . . . .
O2 O 1.0332(3) 0.3817(2) 0.51723(14) 0.0715(8) Uani 1 1 d . . . . .
N2 N 0.7060(3) 0.3941(2) 0.05452(15) 0.0465(7) Uani 1 1 d . . . . .
C12 C 0.5735(3) 0.3679(2) 0.04364(19) 0.0432(8) Uani 1 1 d . . . . .
C16 C 0.8730(3) 0.3101(2) 0.39814(18) 0.0425(8) Uani 1 1 d . . . . .
C17 C 0.8362(3) 0.3504(2) 0.32820(18) 0.0447(9) Uani 1 1 d . . . . .
H17 H 0.783914 0.404100 0.326708 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5175(3) 0.3266(2) 0.1081(2) 0.0433(9) Uani 1 1 d . . . . .
C4 C 0.4927(4) 0.3790(2) -0.0257(2) 0.0492(9) Uani 1 1 d . . . . .
C19 C 0.6197(4) 0.3897(2) 0.5312(2) 0.0511(10) Uani 1 1 d . . . . .
C18 C 0.6767(4) 0.3461(2) 0.4655(2) 0.0483(9) Uani 1 1 d . . . . .
C29 C 0.7078(4) 0.4288(2) 0.59023(19) 0.0537(10) Uani 1 1 d . . . . .
C28 C 0.9122(4) 0.3853(2) 0.5232(2) 0.0513(9) Uani 1 1 d . . . . .
C7 C 0.3803(3) 0.3008(2) 0.1021(2) 0.0498(9) Uani 1 1 d . . . . .
C3 C 0.5553(4) 0.4203(3) -0.0863(2) 0.0559(10) Uani 1 1 d . . . . .
H3 H 0.506492 0.428714 -0.133781 0.067 Uiso 1 1 calc R . . . .
C13 C 0.9515(4) 0.2397(3) 0.2668(2) 0.0567(10) Uani 1 1 d . . . . .
H13 H 0.979142 0.214947 0.221785 0.068 Uiso 1 1 calc R . . . .
C10 C 0.5512(4) 0.2765(3) 0.2324(2) 0.0570(10) Uani 1 1 d . . . . .
H10 H 0.608724 0.266808 0.276829 0.068 Uiso 1 1 calc R . . . .
C15 C 0.9519(3) 0.2321(3) 0.4023(2) 0.0543(10) Uani 1 1 d . . . . .
H15 H 0.976900 0.203496 0.449039 0.065 Uiso 1 1 calc R . . . .
C27 C 0.8500(4) 0.4267(2) 0.5892(2) 0.0552(10) Uani 1 1 d . . . . .
C5 C 0.3547(4) 0.3491(3) -0.0309(2) 0.0587(10) Uani 1 1 d . . . . .
H5 H 0.300386 0.355921 -0.076847 0.070 Uiso 1 1 calc R . . . .
C1 C 0.7599(4) 0.4341(3) -0.0044(2) 0.0549(10) Uani 1 1 d . . . . .
H1 H 0.850275 0.453730 0.002260 0.066 Uiso 1 1 calc R . . . .
C8 C 0.3304(4) 0.2615(3) 0.1674(2) 0.0594(11) Uani 1 1 d . . . . .
H8 H 0.239691 0.243086 0.166145 0.071 Uiso 1 1 calc R . . . .
C9 C 0.4151(4) 0.2506(3) 0.2322(2) 0.0619(11) Uani 1 1 d . . . . .
H9 H 0.382550 0.225981 0.276120 0.074 Uiso 1 1 calc R . . . .
C14 C 0.9932(4) 0.1971(3) 0.3345(2) 0.0622(11) Uani 1 1 d . . . . .
H14 H 1.048786 0.145026 0.335039 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3014(4) 0.3112(3) 0.0298(2) 0.0608(11) Uani 1 1 d . . . . .
H6 H 0.211094 0.291323 0.024729 0.073 Uiso 1 1 calc R . . . .
C2 C 0.6870(4) 0.4477(3) -0.0748(2) 0.0600(11) Uani 1 1 d . . . . .
H2 H 0.728598 0.475793 -0.114374 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6505(5) 0.4721(3) 0.6530(2) 0.0701(13) Uani 1 1 d . . . . .
C20 C 0.4798(4) 0.3942(3) 0.5328(2) 0.0659(12) Uani 1 1 d . . . . .
H20 H 0.422605 0.369746 0.492569 0.079 Uiso 1 1 calc R . . . .
C26 C 0.9340(5) 0.4638(3) 0.6482(2) 0.0719(12) Uani 1 1 d . . . . .
H26 H 1.028257 0.461203 0.647264 0.086 Uiso 1 1 calc R . . . .
C22 C 0.5082(6) 0.4738(3) 0.6527(3) 0.0834(15) Uani 1 1 d . . . . .
H22 H 0.469802 0.501965 0.693351 0.100 Uiso 1 1 calc R . . . .
C24 C 0.7412(7) 0.5105(3) 0.7117(3) 0.0907(17) Uani 1 1 d . . . . .
H24 H 0.706087 0.540067 0.752710 0.109 Uiso 1 1 calc R . . . .
C21 C 0.4240(5) 0.4358(3) 0.5954(3) 0.0818(15) Uani 1 1 d . . . . .
H21 H 0.329977 0.437224 0.597532 0.098 Uiso 1 1 calc R . . . .
C25 C 0.8769(6) 0.5053(3) 0.7097(2) 0.0871(15) Uani 1 1 d . . . . .
H25 H 0.933970 0.529774 0.749934 0.105 Uiso 1 1 calc R . . . .


_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 2.4580(10) . ?
Cu1 Cl2 2.2711(9) . ?
Cu1 N3 2.023(3) . ?
Cu1 N1 2.087(3) . ?
Cu1 N2 2.014(3) . ?
O1 C18 1.220(4) . ?
N4 C16 1.438(4) . ?
N4 C18 1.406(4) . ?
N4 C28 1.411(4) . ?
N3 C17 1.341(4) . ?
N3 C13 1.344(4) . ?
N1 C11 1.361(4) . ?
N1 C10 1.327(4) . ?
O2 C28 1.205(4) . ?
N2 C12 1.354(4) . ?
N2 C1 1.335(4) . ?
C12 C11 1.432(4) . ?
C12 C4 1.399(4) . ?
C16 C17 1.375(4) . ?
C16 C15 1.367(4) . ?
C17 H17 0.9300 . ?
C11 C7 1.395(4) . ?
C4 C3 1.408(5) . ?
C4 C5 1.420(5) . ?
C19 C18 1.467(5) . ?
C19 C29 1.405(5) . ?
C19 C20 1.381(5) . ?
C29 C27 1.402(5) . ?
C29 C23 1.426(5) . ?
C28 C27 1.483(5) . ?
C7 C8 1.406(5) . ?
C7 C6 1.431(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.352(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(5) . ?
C27 C26 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.345(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(5) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?
C23 C22 1.400(6) . ?
C23 C24 1.412(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.395(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.358(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.341(6) . ?
C21 H21 0.9300 . ?
C25 H25 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
Cl2 Cu1 Cl1 109.89(4) . . ?
N3 Cu1 Cl1 95.62(8) . . ?
N3 Cu1 Cl2 91.43(8) . . ?
N3 Cu1 N1 91.65(11) . . ?
N1 Cu1 Cl1 97.16(8) . . ?
N1 Cu1 Cl2 152.33(8) . . ?
N2 Cu1 Cl1 95.20(8) . . ?
N2 Cu1 Cl2 91.17(8) . . ?
N2 Cu1 N3 167.28(11) . . ?
N2 Cu1 N1 80.37(11) . . ?
C18 N4 C16 116.0(3) . . ?
C18 N4 C28 125.7(3) . . ?
C28 N4 C16 118.2(3) . . ?
C17 N3 Cu1 120.7(2) . . ?
C17 N3 C13 116.8(3) . . ?
C13 N3 Cu1 122.2(2) . . ?
C11 N1 Cu1 111.6(2) . . ?
C10 N1 Cu1 131.4(3) . . ?
C10 N1 C11 116.8(3) . . ?
C12 N2 Cu1 114.8(2) . . ?
C1 N2 Cu1 127.9(2) . . ?
C1 N2 C12 117.3(3) . . ?
N2 C12 C11 116.2(3) . . ?
N2 C12 C4 123.6(3) . . ?
C4 C12 C11 120.2(3) . . ?
C17 C16 N4 118.0(3) . . ?
C15 C16 N4 121.9(3) . . ?
C15 C16 C17 120.0(3) . . ?
N3 C17 C16 122.8(3) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N1 C11 C12 117.0(3) . . ?
N1 C11 C7 123.5(3) . . ?
C7 C11 C12 119.5(3) . . ?
C12 C4 C3 116.8(3) . . ?
C12 C4 C5 118.9(3) . . ?
C3 C4 C5 124.3(4) . . ?
C29 C19 C18 119.7(3) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C29 121.0(3) . . ?
O1 C18 N4 119.7(3) . . ?
O1 C18 C19 123.5(3) . . ?
N4 C18 C19 116.7(3) . . ?
C19 C29 C23 118.9(4) . . ?
C27 C29 C19 122.0(3) . . ?
C27 C29 C23 119.1(4) . . ?
N4 C28 C27 115.5(3) . . ?
O2 C28 N4 120.0(3) . . ?
O2 C28 C27 124.5(4) . . ?
C11 C7 C8 117.0(4) . . ?
C11 C7 C6 118.8(3) . . ?
C8 C7 C6 124.1(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
N1 C10 H10 118.2 . . ?
N1 C10 C9 123.6(4) . . ?
C9 C10 H10 118.2 . . ?
C16 C15 H15 121.1 . . ?
C16 C15 C14 117.7(3) . . ?
C14 C15 H15 121.1 . . ?
C29 C27 C28 120.2(4) . . ?
C26 C27 C29 121.0(4) . . ?
C26 C27 C28 118.8(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
N2 C1 H1 118.7 . . ?
N2 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C22 C23 C29 118.1(5) . . ?
C22 C23 C24 124.1(4) . . ?
C24 C23 C29 117.7(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C23 C22 H22 118.8 . . ?
C21 C22 C23 122.5(4) . . ?
C21 C22 H22 118.8 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
