# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2401171'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C14 H21 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C14 H21 Cl2 Cu N5 O8'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark blue'
_diffrn_ambient_temperature      273(2)
_chemical_formula_weight         521.80

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration syn

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'

_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.
;

_cell_length_a                   11.2765(14)
_cell_length_b                   12.4838(17)
_cell_length_c                   14.6886(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.381(3)
_cell_angle_gamma                90
_cell_volume                     2067.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.141
_cell_measurement_theta_max      24.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.367
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34660
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3639
_reflns_number_gt                3087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+5.2873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3639
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19071(4) 0.51492(4) 0.28994(3) 0.02212(15) Uani 1 1 d . . . . .
N3 N 0.0273(3) 0.5340(3) 0.3438(2) 0.0337(8) Uani 1 1 d . . . . .
H3A H 0.007596 0.476010 0.375580 0.040 Uiso 1 1 d R U . . .
H3B H 0.027216 0.590020 0.381260 0.040 Uiso 1 1 d R U . . .
N5 N 0.3243(3) 0.4465(3) 0.2186(2) 0.0295(7) Uani 1 1 d . . . . .
H5A H 0.392237 0.480261 0.230359 0.035 Uiso 1 1 d R U . . .
H5B H 0.332497 0.378131 0.234659 0.035 Uiso 1 1 d R U . . .
N1 N 0.2714(2) 0.6707(2) 0.3208(2) 0.0220(7) Uani 1 1 d . . . . .
N2 N 0.2659(2) 0.4868(2) 0.4120(2) 0.0199(6) Uani 1 1 d . . . . .
N4 N 0.1031(3) 0.5102(3) 0.1707(2) 0.0349(8) Uani 1 1 d . . . . .
H4 H 0.106049 0.581716 0.143371 0.042 Uiso 1 1 d R U . . .
C10 C 0.2551(3) 0.3931(3) 0.4555(2) 0.0249(8) Uani 1 1 d . . . . .
H10 H 0.215112 0.337416 0.426473 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3007(4) 0.3757(3) 0.5414(3) 0.0306(9) Uani 1 1 d . . . . .
H9 H 0.291235 0.310010 0.570334 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3608(4) 0.4585(3) 0.5832(3) 0.0325(9) Uani 1 1 d . . . . .
H8 H 0.393290 0.448861 0.641005 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3729(3) 0.5556(3) 0.5394(2) 0.0285(9) Uani 1 1 d . . . . .
H7 H 0.413307 0.611771 0.567259 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3239(3) 0.5683(3) 0.4534(2) 0.0195(7) Uani 1 1 d . . . . .
C5 C 0.3293(3) 0.6703(3) 0.4016(2) 0.0201(7) Uani 1 1 d . . . . .
C4 C 0.3883(3) 0.7606(3) 0.4343(3) 0.0289(9) Uani 1 1 d . . . . .
H4A H 0.429260 0.758339 0.489428 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3850(3) 0.8529(3) 0.3836(3) 0.0337(10) Uani 1 1 d . . . . .
H3 H 0.422885 0.914441 0.404480 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3251(3) 0.8538(3) 0.3015(3) 0.0344(10) Uani 1 1 d . . . . .
H2 H 0.321260 0.915909 0.266601 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2709(3) 0.7610(3) 0.2721(3) 0.0308(9) Uani 1 1 d . . . . .
H1 H 0.232317 0.761221 0.215988 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2953(4) 0.4542(4) 0.1206(3) 0.0375(10) Uani 1 1 d . . . . .
H14A H 0.339989 0.401423 0.086615 0.045 Uiso 1 1 calc R U . . .
H14B H 0.315322 0.524804 0.097815 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1658(4) 0.4344(4) 0.1096(3) 0.0463(12) Uani 1 1 d . . . . .
H13A H 0.141780 0.446212 0.046865 0.056 Uiso 1 1 calc R U . . .
H13B H 0.147038 0.361078 0.125882 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0220(4) 0.4840(4) 0.1903(3) 0.0433(12) Uani 1 1 d . . . . .
H12A H -0.029747 0.408614 0.205142 0.052 Uiso 1 1 calc R U . . .
H12B H -0.071449 0.499209 0.137601 0.052 Uiso 1 1 calc R U . . .
C11 C -0.0595(3) 0.5511(4) 0.2690(3) 0.0366(10) Uani 1 1 d . . . . .
H11A H -0.061196 0.626072 0.251761 0.044 Uiso 1 1 calc R U . . .
H11B H -0.138280 0.530467 0.288522 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39908(8) 0.17543(7) 0.33053(6) 0.0231(2) Uani 1 1 d . . . . .
O1 O 0.4713(3) 0.0953(3) 0.2884(2) 0.0462(8) Uani 1 1 d . . . . .
O4 O 0.4656(3) 0.2704(3) 0.3475(2) 0.0506(9) Uani 1 1 d . . . . .
O3 O 0.3519(5) 0.1368(3) 0.4131(2) 0.0801(14) Uani 1 1 d . . . . .
O2 O 0.3048(3) 0.2034(3) 0.2686(2) 0.0472(8) Uani 1 1 d . . . . .
Cl2 Cl 0.05820(9) 0.75930(8) 0.03688(7) 0.0355(3) Uani 1 1 d . . . . .
O6 O -0.0274(3) 0.7308(4) 0.1014(4) 0.110(2) Uani 1 1 d . . . . .
O7 O 0.0953(4) 0.8661(3) 0.0501(3) 0.0784(13) Uani 1 1 d . . . . .
O8 O 0.0138(6) 0.7536(4) -0.0522(3) 0.115(2) Uani 1 1 d . . . . .
O5 O 0.1596(4) 0.6935(4) 0.0483(3) 0.0889(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.006(3) . ?
Cu1 N2 2.010(3) . ?
Cu1 N3 2.024(3) . ?
Cu1 N5 2.029(3) . ?
Cu1 N1 2.193(3) . ?
N3 C11 1.482(5) . ?
N3 H3A 0.8899 . ?
N3 H3B 0.8901 . ?
N5 C14 1.478(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N1 C1 1.334(5) . ?
N1 C5 1.352(4) . ?
N2 C10 1.340(5) . ?
N2 C6 1.350(4) . ?
N4 C12 1.479(5) . ?
N4 C13 1.486(6) . ?
N4 H4 0.9800 . ?
C10 C9 1.376(5) . ?
C10 H10 0.9300 . ?
C9 C8 1.378(6) . ?
C9 H9 0.9300 . ?
C8 C7 1.380(6) . ?
C8 H8 0.9300 . ?
C7 C6 1.385(5) . ?
C7 H7 0.9300 . ?
C6 C5 1.484(5) . ?
C5 C4 1.393(5) . ?
C4 C3 1.373(6) . ?
C4 H4A 0.9300 . ?
C3 C2 1.378(6) . ?
C3 H3 0.9300 . ?
C2 C1 1.378(6) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C14 C13 1.488(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 C11 1.491(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Cl1 O3 1.413(3) . ?
Cl1 O4 1.424(3) . ?
Cl1 O1 1.432(3) . ?
Cl1 O2 1.438(3) . ?
Cl2 O8 1.399(4) . ?
Cl2 O6 1.403(4) . ?
Cl2 O7 1.411(4) . ?
Cl2 O5 1.417(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
N4 Cu1 N2 167.56(14) . . ?
N4 Cu1 N3 84.31(14) . . ?
N2 Cu1 N3 92.95(13) . . ?
N4 Cu1 N5 84.24(13) . . ?
N2 Cu1 N5 94.41(12) . . ?
N3 Cu1 N5 158.78(14) . . ?
N4 Cu1 N1 114.06(13) . . ?
N2 Cu1 N1 78.37(11) . . ?
N3 Cu1 N1 101.10(13) . . ?
N5 Cu1 N1 99.88(12) . . ?
C11 N3 Cu1 109.0(3) . . ?
C11 N3 H3A 109.8 . . ?
Cu1 N3 H3A 109.9 . . ?
C11 N3 H3B 109.9 . . ?
Cu1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C14 N5 Cu1 108.4(2) . . ?
C14 N5 H5A 110.0 . . ?
Cu1 N5 H5A 110.0 . . ?
C14 N5 H5B 110.0 . . ?
Cu1 N5 H5B 110.1 . . ?
H5A N5 H5B 108.4 . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Cu1 129.7(3) . . ?
C5 N1 Cu1 112.1(2) . . ?
C10 N2 C6 119.3(3) . . ?
C10 N2 Cu1 122.6(2) . . ?
C6 N2 Cu1 118.0(2) . . ?
C12 N4 C13 115.8(3) . . ?
C12 N4 Cu1 107.5(3) . . ?
C13 N4 Cu1 108.2(3) . . ?
C12 N4 H4 108.4 . . ?
C13 N4 H4 108.4 . . ?
Cu1 N4 H4 108.3 . . ?
N2 C10 C9 122.7(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N2 C6 C7 120.9(3) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 123.2(3) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 115.6(3) . . ?
C4 C5 C6 122.6(3) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N5 C14 C13 107.8(3) . . ?
N5 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N5 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
N4 C13 C14 107.4(3) . . ?
N4 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N4 C12 C11 107.6(3) . . ?
N4 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
N4 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N3 C11 C12 107.7(3) . . ?
N3 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O3 Cl1 O4 109.6(2) . . ?
O3 Cl1 O1 110.5(2) . . ?
O4 Cl1 O1 110.9(2) . . ?
O3 Cl1 O2 110.2(3) . . ?
O4 Cl1 O2 107.2(2) . . ?
O1 Cl1 O2 108.43(18) . . ?
O8 Cl2 O6 112.0(3) . . ?
O8 Cl2 O7 106.3(3) . . ?
O6 Cl2 O7 110.6(3) . . ?
O8 Cl2 O5 111.4(4) . . ?
O6 Cl2 O5 109.3(2) . . ?
O7 Cl2 O5 107.1(3) . . ?

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
C6 N2 C10 C9 0.1(5) . . . . ?
Cu1 N2 C10 C9 -176.1(3) . . . . ?
N2 C10 C9 C8 -0.7(6) . . . . ?
C10 C9 C8 C7 0.6(6) . . . . ?
C9 C8 C7 C6 0.0(6) . . . . ?
C10 N2 C6 C7 0.6(5) . . . . ?
Cu1 N2 C6 C7 177.0(3) . . . . ?
C10 N2 C6 C5 -178.5(3) . . . . ?
Cu1 N2 C6 C5 -2.1(4) . . . . ?
C8 C7 C6 N2 -0.6(5) . . . . ?
C8 C7 C6 C5 178.4(3) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
Cu1 N1 C5 C4 179.2(3) . . . . ?
C1 N1 C5 C6 178.5(3) . . . . ?
Cu1 N1 C5 C6 -1.7(4) . . . . ?
N2 C6 C5 N1 2.5(4) . . . . ?
C7 C6 C5 N1 -176.5(3) . . . . ?
N2 C6 C5 C4 -178.4(3) . . . . ?
C7 C6 C5 C4 2.5(5) . . . . ?
N1 C5 C4 C3 1.5(6) . . . . ?
C6 C5 C4 C3 -177.5(3) . . . . ?
C5 C4 C3 C2 -0.9(6) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
Cu1 N1 C1 C2 179.2(3) . . . . ?
C3 C2 C1 N1 1.7(6) . . . . ?
Cu1 N5 C14 C13 -39.1(4) . . . . ?
C12 N4 C13 C14 -163.1(4) . . . . ?
Cu1 N4 C13 C14 -42.3(4) . . . . ?
N5 C14 C13 N4 53.9(5) . . . . ?
C13 N4 C12 C11 166.0(4) . . . . ?
Cu1 N4 C12 C11 44.8(4) . . . . ?
Cu1 N3 C11 C12 35.7(4) . . . . ?
N4 C12 C11 N3 -53.3(5) . . . . ?

_refine_diff_density_max         1.727
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.089



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

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2435313'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C4 H12 Br Cu N3, Br'
_chemical_formula_sum            'C4 H12 Br2 Cu N3'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark blue'
_diffrn_ambient_temperature      273(2)
_chemical_formula_weight         325.52

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, z'

_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.
;

_cell_length_a                   8.702(4)
_cell_length_b                   6.252(3)
_cell_length_c                   8.543(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     464.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3717
_cell_measurement_theta_min      2.384
_cell_measurement_theta_max      25.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    10.883
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8389
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         25.217
_diffrn_reflns_theta_full        25.217
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             497
_reflns_number_gt                448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+1.9637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         497
_refine_ls_number_parameters     41
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.250000 0.250000 0.66247(9) 0.0247(2) Uani 1 4 d S T P A .
Cu1 Cu 0.250000 0.250000 0.38202(12) 0.0289(3) Uani 1 4 d S T P . .
N2 N 0.250000 0.250000 0.1511(8) 0.0321(19) Uani 1 4 d DS T P A .
C1 C -0.0209(7) 0.250000 0.1946(7) 0.0276(14) Uani 1 2 d DS T P . .
H2B H -0.077426 0.371609 0.153916 0.033 Uiso 0.5 1 calc R U P A .
H2A H -0.090501 0.128797 0.195252 0.033 Uiso 0.5 1 calc R U P . .
Br2 Br 0.250000 0.750000 0.33217(9) 0.0185(2) Uani 1 4 d S T P . .
N1 N 0.0213(6) 0.2961(11) 0.3534(7) 0.023(3) Uani 0.5 1 d D . P A -1
H1A H -0.030509 0.210927 0.418145 0.028 Uiso 0.5 1 calc R U P A -1
H1B H -0.002586 0.430941 0.376257 0.028 Uiso 0.5 1 calc R U P A -1
C2 C 0.1045(7) 0.2026(11) 0.0866(8) 0.019(3) Uani 0.5 1 d D . P A -1
H3A H 0.100978 0.052214 0.058803 0.023 Uiso 0.5 1 calc R U P A -1
H3B H 0.090566 0.285108 -0.008496 0.023 Uiso 0.5 1 calc R U P A -1


_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
Br1 Cu1 2.3959(15) . ?
Cu1 N2 1.972(7) . ?
Cu1 N1 2.026(6) . ?
N2 C2 1.412(6) . ?
C1 N1 1.435(7) . ?
C1 C2 1.460(9) . ?
C1 H2B 0.9700 . ?
C1 H2A 0.9700 . ?
C1 H2B 0.9700 8_565 ?
C1 H2A 0.9700 8_565 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C2 H3A 0.9700 . ?
C2 H3B 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
N2 Cu1 N1 83.08(17) . . ?
N2 Cu1 Br1 180.0 . . ?
N1 Cu1 Br1 96.92(17) . . ?
C2 N2 Cu1 113.0(4) . . ?
N1 C1 C2 116.6(5) . . ?
N1 C1 H2B 108.2 . . ?
C2 C1 H2B 108.2 . . ?
N1 C1 H2A 108.2 . . ?
C2 C1 H2A 108.2 . . ?
H2B C1 H2A 107.3 . . ?
N1 C1 H2B 128.8(3) . 8_565 ?
C2 C1 H2B 89.6(3) . 8_565 ?
H2B C1 H2B 103.2 . 8_565 ?
H2A C1 H2B 22.1 . 8_565 ?
N1 C1 H2A 89.9(3) . 8_565 ?
C2 C1 H2A 129.0(3) . 8_565 ?
H2B C1 H2A 22.1 . 8_565 ?
H2A C1 H2A 102.7 . 8_565 ?
H2B C1 H2A 107.3 8_565 8_565 ?
C1 N1 Cu1 109.7(4) . . ?
C1 N1 H1A 109.7 . . ?
Cu1 N1 H1A 109.7 . . ?
C1 N1 H1B 109.7 . . ?
Cu1 N1 H1B 109.7 . . ?
H1A N1 H1B 108.2 . . ?
N2 C2 C1 112.4(5) . . ?
N2 C2 H3A 109.1 . . ?
C1 C2 H3A 109.1 . . ?
N2 C2 H3B 109.1 . . ?
C1 C2 H3B 109.1 . . ?
H3A C2 H3B 107.9 . . ?

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
C2 C1 N1 Cu1 -5.7(5) . . . . ?
Cu1 N2 C2 C1 23.5(5) . . . . ?
N1 C1 C2 N2 -11.3(7) . . . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.114



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

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2401172'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H21 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C16 H21 Cl2 Cu N5 O8'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark blue'
_diffrn_ambient_temperature      273(2)
_chemical_formula_weight         545.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   8.135(2)
_cell_length_b                   10.258(3)
_cell_length_c                   13.835(4)
_cell_angle_alpha                98.260(7)
_cell_angle_beta                 106.413(7)
_cell_angle_gamma                91.759(8)
_cell_volume                     1092.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3340
_cell_measurement_theta_min      2.618
_cell_measurement_theta_max      25.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             558.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.298
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26330
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.618
_diffrn_reflns_theta_max         25.138
_diffrn_reflns_theta_full        25.138
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3900
_reflns_number_gt                3098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+2.0872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3900
_refine_ls_number_parameters     347
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.75703(13) 0.29517(10) 0.10720(8) 0.0337(3) Uani 1 1 d D . . . .
Cu1 Cu 0.67545(5) 0.73973(4) 0.26637(3) 0.01733(13) Uani 1 1 d . . . . .
Cl2 Cl 0.8364(17) 1.0521(12) 0.6354(6) 0.0232(7) Uani 0.533(13) 1 d D . P A 1
O1 O 0.8508(9) 0.2835(8) 0.0334(5) 0.0628(19) Uani 0.605(6) 1 d D U P B 1
O2 O 0.6736(11) 0.1770(6) 0.1086(5) 0.064(2) Uani 0.605(6) 1 d D U P B 1
O4 O 0.6213(7) 0.3812(5) 0.0594(4) 0.0527(18) Uani 0.605(6) 1 d D U P B 1
O3 O 0.8439(4) 0.3712(3) 0.2038(2) 0.0465(9) Uani 1 1 d . . . . .
O5 O 0.7671(10) 1.0587(7) 0.5284(4) 0.042(3) Uani 0.533(13) 1 d D . P A 1
O6 O 1.0187(16) 1.040(5) 0.659(2) 0.032(3) Uani 0.533(13) 1 d D . P A 1
O7 O 0.7544(10) 0.9421(6) 0.6608(9) 0.051(3) Uani 0.533(13) 1 d D . P A 1
O8 O 0.804(6) 1.1741(15) 0.6910(18) 0.0322(12) Uani 0.533(13) 1 d D . P A 1
N3 N 0.8626(4) 0.6657(3) 0.2064(2) 0.0208(7) Uani 1 1 d . . . . .
N4 N 0.5870(4) 0.8052(3) 0.1321(2) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.507028 0.736182 0.083784 0.026 Uiso 1 1 calc R U . . .
N5 N 0.5898(4) 0.9078(3) 0.3249(2) 0.0254(7) Uani 1 1 d . . . . .
H5A H 0.487471 0.891004 0.333628 0.031 Uiso 1 1 calc R U . . .
H5B H 0.662736 0.942146 0.385040 0.031 Uiso 1 1 calc R U . . .
N2 N 0.7678(4) 0.6753(3) 0.4015(2) 0.0176(6) Uani 1 1 d . . . . .
N1 N 0.4925(4) 0.5699(3) 0.2462(2) 0.0190(7) Uani 1 1 d . . . . .
C1 C 0.3510(5) 0.5222(4) 0.1721(3) 0.0254(9) Uani 1 1 d . . . . .
H1 H 0.312109 0.569187 0.118295 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2586(5) 0.4055(4) 0.1711(3) 0.0275(9) Uani 1 1 d . . . . .
H2 H 0.159437 0.376289 0.118170 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3147(5) 0.3342(4) 0.2486(3) 0.0259(9) Uani 1 1 d . . . . .
H3 H 0.255072 0.255179 0.248280 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4628(5) 0.3807(3) 0.3289(3) 0.0209(8) Uani 1 1 d . . . . .
C11 C 0.5464(4) 0.5007(3) 0.3242(2) 0.0167(7) Uani 1 1 d . . . . .
C12 C 0.6922(4) 0.5577(3) 0.4081(2) 0.0160(7) Uani 1 1 d . . . . .
C7 C 0.7464(4) 0.4959(4) 0.4943(3) 0.0201(8) Uani 1 1 d . . . . .
C6 C 0.6620(5) 0.3717(4) 0.4955(3) 0.0241(8) Uani 1 1 d . . . . .
H6 H 0.700738 0.328628 0.551562 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5276(5) 0.3164(4) 0.4169(3) 0.0237(8) Uani 1 1 d . . . . .
H5 H 0.475664 0.235364 0.419381 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8811(5) 0.5614(4) 0.5770(3) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.921425 0.523148 0.635478 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9523(5) 0.6811(4) 0.5710(3) 0.0233(8) Uani 1 1 d . . . . .
H9 H 1.038750 0.726296 0.626062 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8941(5) 0.7349(4) 0.4815(3) 0.0220(8) Uani 1 1 d . . . . .
H10 H 0.945189 0.815484 0.477478 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5771(5) 1.0013(4) 0.2512(3) 0.0284(9) Uani 1 1 d . . . . .
H16A H 0.690496 1.038653 0.255661 0.034 Uiso 1 1 calc R U . . .
H16B H 0.507999 1.072730 0.265714 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4940(5) 0.9240(4) 0.1458(3) 0.0281(9) Uani 1 1 d . . . . .
H15A H 0.374530 0.898820 0.138279 0.034 Uiso 1 1 calc R U . . .
H15B H 0.497854 0.978194 0.094444 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7394(5) 0.8237(4) 0.0956(3) 0.0260(9) Uani 1 1 d . . . . .
H14A H 0.814834 0.897917 0.138125 0.031 Uiso 1 1 calc R U . . .
H14B H 0.704244 0.840965 0.025886 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8311(5) 0.6981(4) 0.1016(3) 0.0276(9) Uani 1 1 d . . . . .
H13A H 0.761227 0.626490 0.052052 0.033 Uiso 1 1 calc R U . . .
H13B H 0.939346 0.709818 0.086313 0.033 Uiso 1 1 calc R U . . .
O1A O 0.8542(13) 0.1752(7) 0.1239(7) 0.070(3) Uani 0.395(6) 1 d D U P B 2
O2A O 0.5897(10) 0.2448(12) 0.1023(8) 0.059(3) Uani 0.395(6) 1 d D U P B 2
O4A O 0.7990(16) 0.3473(12) 0.0284(7) 0.0628(19) Uani 0.395(6) 1 d D U P B 2
O5A O 0.7125(9) 0.9816(11) 0.5609(6) 0.054(4) Uani 0.467(13) 1 d D . P A 2
O7A O 0.8375(15) 0.9650(8) 0.7329(9) 0.054(3) Uani 0.467(13) 1 d D . P A 2
Cl2A Cl 0.838(2) 1.0404(14) 0.6536(6) 0.0232(7) Uani 0.467(13) 1 d D . P A 2
O6A O 1.005(2) 1.044(5) 0.638(2) 0.032(3) Uani 0.467(13) 1 d D . P A 2
O8A O 0.796(7) 1.1726(17) 0.685(2) 0.0322(12) Uani 0.467(13) 1 d D . P A 2
H3A H 0.959(5) 0.707(4) 0.246(3) 0.020(10) Uiso 1 1 d . . . . .
H3B H 0.866(5) 0.585(4) 0.204(3) 0.031(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O2 1.376(5) . ?
Cl1 O4A 1.399(6) . ?
Cl1 O2A 1.421(6) . ?
Cl1 O3 1.424(3) . ?
Cl1 O1 1.432(5) . ?
Cl1 O1A 1.494(6) . ?
Cl1 O4 1.500(4) . ?
Cu1 N4 2.013(3) . ?
Cu1 N2 2.022(3) . ?
Cu1 N5 2.026(3) . ?
Cu1 N3 2.046(3) . ?
Cu1 N1 2.190(3) . ?
Cl2 O7 1.430(6) . ?
Cl2 O6 1.438(6) . ?
Cl2 O5 1.439(5) . ?
Cl2 O8 1.445(6) . ?
N3 C13 1.488(5) . ?
N3 H3A 0.87(4) . ?
N3 H3B 0.83(4) . ?
N4 C15 1.472(5) . ?
N4 C14 1.481(5) . ?
N4 H4 0.9800 . ?
N5 C16 1.482(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N2 C10 1.334(4) . ?
N2 C12 1.363(4) . ?
N1 C1 1.330(4) . ?
N1 C11 1.354(4) . ?
C1 C2 1.391(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(5) . ?
C3 H3 0.9300 . ?
C4 C11 1.406(5) . ?
C4 C5 1.444(5) . ?
C11 C12 1.442(5) . ?
C12 C7 1.399(5) . ?
C7 C8 1.410(5) . ?
C7 C6 1.432(5) . ?
C6 C5 1.346(5) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.365(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C16 C15 1.513(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.509(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O5A Cl2A 1.431(6) . ?
O7A Cl2A 1.431(6) . ?
Cl2A O6A 1.438(7) . ?
Cl2A O8A 1.444(6) . ?

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
O4A Cl1 O2A 124.6(7) . . ?
O2 Cl1 O3 116.4(3) . . ?
O4A Cl1 O3 110.9(5) . . ?
O2A Cl1 O3 112.6(4) . . ?
O2 Cl1 O1 112.2(5) . . ?
O3 Cl1 O1 115.6(3) . . ?
O4A Cl1 O1A 107.5(7) . . ?
O2A Cl1 O1A 100.5(7) . . ?
O3 Cl1 O1A 95.9(4) . . ?
O2 Cl1 O4 106.7(4) . . ?
O3 Cl1 O4 104.0(2) . . ?
O1 Cl1 O4 99.5(4) . . ?
N4 Cu1 N2 179.16(12) . . ?
N4 Cu1 N5 84.54(12) . . ?
N2 Cu1 N5 95.52(12) . . ?
N4 Cu1 N3 84.49(12) . . ?
N2 Cu1 N3 95.00(12) . . ?
N5 Cu1 N3 144.03(14) . . ?
N4 Cu1 N1 101.30(11) . . ?
N2 Cu1 N1 79.47(11) . . ?
N5 Cu1 N1 111.08(12) . . ?
N3 Cu1 N1 104.63(13) . . ?
O7 Cl2 O6 110.2(12) . . ?
O7 Cl2 O5 110.0(6) . . ?
O6 Cl2 O5 109.7(9) . . ?
O7 Cl2 O8 110.1(13) . . ?
O6 Cl2 O8 109.6(13) . . ?
O5 Cl2 O8 107.1(11) . . ?
C13 N3 Cu1 108.9(2) . . ?
C13 N3 H3A 109(2) . . ?
Cu1 N3 H3A 106(2) . . ?
C13 N3 H3B 109(3) . . ?
Cu1 N3 H3B 113(3) . . ?
H3A N3 H3B 111(4) . . ?
C15 N4 C14 115.4(3) . . ?
C15 N4 Cu1 109.7(2) . . ?
C14 N4 Cu1 105.5(2) . . ?
C15 N4 H4 108.7 . . ?
C14 N4 H4 108.7 . . ?
Cu1 N4 H4 108.7 . . ?
C16 N5 Cu1 107.2(2) . . ?
C16 N5 H5A 110.3 . . ?
Cu1 N5 H5A 110.3 . . ?
C16 N5 H5B 110.3 . . ?
Cu1 N5 H5B 110.3 . . ?
H5A N5 H5B 108.5 . . ?
C10 N2 C12 118.5(3) . . ?
C10 N2 Cu1 126.6(2) . . ?
C12 N2 Cu1 114.9(2) . . ?
C1 N1 C11 117.6(3) . . ?
C1 N1 Cu1 132.5(2) . . ?
C11 N1 Cu1 109.8(2) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C11 117.0(3) . . ?
C3 C4 C5 123.9(3) . . ?
C11 C4 C5 119.0(3) . . ?
N1 C11 C4 123.2(3) . . ?
N1 C11 C12 117.4(3) . . ?
C4 C11 C12 119.3(3) . . ?
N2 C12 C7 122.3(3) . . ?
N2 C12 C11 117.6(3) . . ?
C7 C12 C11 120.1(3) . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 C6 119.2(3) . . ?
C8 C7 C6 123.3(3) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N5 C16 C15 107.2(3) . . ?
N5 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
N5 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
N4 C15 C16 108.9(3) . . ?
N4 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N4 C14 C13 107.3(3) . . ?
N4 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
N4 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N3 C13 C14 108.6(3) . . ?
N3 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O7A Cl2A O5A 109.8(8) . . ?
O7A Cl2A O6A 109.6(11) . . ?
O5A Cl2A O6A 109.7(13) . . ?
O7A Cl2A O8A 108.1(13) . . ?
O5A Cl2A O8A 109.8(14) . . ?
O6A Cl2A O8A 109.8(15) . . ?

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
C11 N1 C1 C2 -0.5(5) . . . . ?
Cu1 N1 C1 C2 175.3(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C11 -0.1(5) . . . . ?
C2 C3 C4 C5 176.6(3) . . . . ?
C1 N1 C11 C4 1.6(5) . . . . ?
Cu1 N1 C11 C4 -175.1(3) . . . . ?
C1 N1 C11 C12 -175.4(3) . . . . ?
Cu1 N1 C11 C12 7.8(4) . . . . ?
C3 C4 C11 N1 -1.3(5) . . . . ?
C5 C4 C11 N1 -178.2(3) . . . . ?
C3 C4 C11 C12 175.7(3) . . . . ?
C5 C4 C11 C12 -1.2(5) . . . . ?
C10 N2 C12 C7 -2.2(5) . . . . ?
Cu1 N2 C12 C7 176.8(3) . . . . ?
C10 N2 C12 C11 174.8(3) . . . . ?
Cu1 N2 C12 C11 -6.2(4) . . . . ?
N1 C11 C12 N2 -1.7(4) . . . . ?
C4 C11 C12 N2 -178.9(3) . . . . ?
N1 C11 C12 C7 175.4(3) . . . . ?
C4 C11 C12 C7 -1.8(5) . . . . ?
N2 C12 C7 C8 1.7(5) . . . . ?
C11 C12 C7 C8 -175.3(3) . . . . ?
N2 C12 C7 C6 -179.4(3) . . . . ?
C11 C12 C7 C6 3.7(5) . . . . ?
C12 C7 C6 C5 -2.6(5) . . . . ?
C8 C7 C6 C5 176.3(3) . . . . ?
C7 C6 C5 C4 -0.5(5) . . . . ?
C3 C4 C5 C6 -174.3(3) . . . . ?
C11 C4 C5 C6 2.4(5) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C9 -178.4(3) . . . . ?
C7 C8 C9 C10 -2.1(5) . . . . ?
C12 N2 C10 C9 0.6(5) . . . . ?
Cu1 N2 C10 C9 -178.3(3) . . . . ?
C8 C9 C10 N2 1.6(5) . . . . ?
Cu1 N5 C16 C15 44.3(3) . . . . ?
C14 N4 C15 C16 -85.9(4) . . . . ?
Cu1 N4 C15 C16 33.1(4) . . . . ?
N5 C16 C15 N4 -51.5(4) . . . . ?
C15 N4 C14 C13 171.7(3) . . . . ?
Cu1 N4 C14 C13 50.4(3) . . . . ?
Cu1 N3 C13 C14 28.4(4) . . . . ?
N4 C14 C13 N3 -52.7(4) . . . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 2435315'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H21 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C24 H21 Cl2 Cu N5 O8'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark blue'
_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         641.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   13.234(4)
_cell_length_b                   9.107(2)
_cell_length_c                   22.063(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.596(7)
_cell_angle_gamma                90
_cell_volume                     2548.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5415
_cell_measurement_theta_min      1.926
_cell_measurement_theta_max      24.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49156
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         24.828
_diffrn_reflns_theta_full        24.828
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4380
_reflns_number_gt                3314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+5.6257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4380
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27574(7) 1.08231(10) 0.47019(4) 0.0261(2) Uani 1 1 d . . . . .
Cu1 Cu 0.31683(3) 0.69037(5) 0.59199(2) 0.01860(13) Uani 1 1 d . . . . .
Cl2 Cl 0.06111(7) 0.45745(9) 0.66629(4) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.2354(3) 1.1851(3) 0.42190(15) 0.0739(13) Uani 1 1 d . . . . .
O2 O 0.3820(3) 1.0472(5) 0.4762(2) 0.0839(13) Uani 1 1 d . . . . .
O3 O 0.2183(3) 0.9492(3) 0.45684(18) 0.0627(10) Uani 1 1 d . . . . .
O4 O 0.2709(4) 1.1407(4) 0.52866(16) 0.0880(15) Uani 1 1 d . . . . .
O5 O 0.1410(2) 0.5690(3) 0.68451(13) 0.0398(8) Uani 1 1 d . . . . .
O6 O -0.0398(2) 0.5189(3) 0.66252(14) 0.0436(8) Uani 1 1 d . . . . .
O7 O 0.0626(2) 0.3997(3) 0.60533(12) 0.0318(7) Uani 1 1 d . . . . .
O8 O 0.0846(2) 0.3425(3) 0.71204(12) 0.0316(7) Uani 1 1 d . . . . .
N5 N 0.2167(2) 0.8379(3) 0.61059(13) 0.0189(7) Uani 1 1 d . . . . .
N4 N 0.1832(2) 0.5929(3) 0.54422(13) 0.0200(7) Uani 1 1 d . . . . .
H14 H 0.158219 0.531417 0.573444 0.024 Uiso 1 1 calc R U . . .
N3 N 0.3592(2) 0.6425(3) 0.51220(14) 0.0205(7) Uani 1 1 d . . . . .
N1 N 0.4483(2) 0.7903(3) 0.64086(13) 0.0195(7) Uani 1 1 d . . . . .
N2 N 0.3818(2) 0.5211(3) 0.65907(13) 0.0189(7) Uani 1 1 d . . . . .
C1 C 0.4802(3) 0.9236(4) 0.63066(18) 0.0275(9) Uani 1 1 d . . . . .
H1 H 0.439964 0.976904 0.596227 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5720(3) 0.9872(4) 0.66973(19) 0.0311(10) Uani 1 1 d . . . . .
H2 H 0.592563 1.080635 0.661085 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6311(3) 0.9102(4) 0.72082(19) 0.0303(9) Uani 1 1 d . . . . .
H3 H 0.691664 0.951941 0.747532 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6007(3) 0.7691(4) 0.73293(17) 0.0216(8) Uani 1 1 d . . . . .
C11 C 0.5080(3) 0.7127(4) 0.69122(16) 0.0177(8) Uani 1 1 d . . . . .
C12 C 0.4716(3) 0.5689(4) 0.70097(16) 0.0187(8) Uani 1 1 d . . . . .
C7 C 0.5306(3) 0.4839(4) 0.75180(17) 0.0240(9) Uani 1 1 d . . . . .
C6 C 0.6239(3) 0.5451(5) 0.79432(18) 0.0300(10) Uani 1 1 d . . . . .
H5 H 0.662569 0.489852 0.828580 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6564(3) 0.6809(5) 0.78541(18) 0.0292(9) Uani 1 1 d . . . . .
H4 H 0.716584 0.718543 0.814106 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4934(3) 0.3426(4) 0.75814(18) 0.0299(9) Uani 1 1 d . . . . .
H6 H 0.529983 0.282273 0.791138 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4032(3) 0.2937(4) 0.71566(18) 0.0316(10) Uani 1 1 d . . . . .
H7 H 0.378157 0.199719 0.719347 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3486(3) 0.3862(4) 0.66649(18) 0.0263(9) Uani 1 1 d . . . . .
H8 H 0.286964 0.352086 0.637984 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4425(3) 0.6939(4) 0.49529(18) 0.0266(9) Uani 1 1 d . . . . .
H9 H 0.491277 0.752298 0.523841 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4587(3) 0.6641(4) 0.43789(19) 0.0329(10) Uani 1 1 d . . . . .
H10 H 0.517247 0.701083 0.427654 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3859(3) 0.5777(5) 0.39582(19) 0.0331(10) Uani 1 1 d . . . . .
H11 H 0.394683 0.556122 0.356435 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3003(3) 0.5236(4) 0.41218(17) 0.0273(9) Uani 1 1 d . . . . .
H12 H 0.250886 0.464560 0.384285 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2889(3) 0.5587(4) 0.47101(17) 0.0209(8) Uani 1 1 d . . . . .
C18 C 0.2001(3) 0.4990(4) 0.49332(17) 0.0246(9) Uani 1 1 d . . . . .
H13B H 0.136201 0.495783 0.458274 0.029 Uiso 1 1 calc R U . . .
H13A H 0.216634 0.399789 0.508970 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1060(3) 0.7118(4) 0.52061(17) 0.0239(8) Uani 1 1 d . . . . .
H15A H 0.035003 0.672507 0.510182 0.029 Uiso 1 1 calc R U . . .
H15B H 0.116787 0.754101 0.482580 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1196(3) 0.8278(4) 0.57047(16) 0.0196(8) Uani 1 1 d . . . . .
C21 C 0.0391(3) 0.9212(4) 0.57383(17) 0.0252(9) Uani 1 1 d . . . . .
H16 H -0.028024 0.911080 0.545925 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0601(3) 1.0298(4) 0.61925(18) 0.0287(9) Uani 1 1 d . . . . .
H17 H 0.008075 1.096536 0.621458 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1601(3) 1.0379(4) 0.66161(18) 0.0296(9) Uani 1 1 d . . . . .
H18 H 0.175698 1.108760 0.693272 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2353(3) 0.9402(4) 0.65613(17) 0.0237(8) Uani 1 1 d . . . . .
H19 H 0.301916 0.944920 0.685063 0.028 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
Cl1 O1 1.404(3) . ?
Cl1 O2 1.410(4) . ?
Cl1 O4 1.413(3) . ?
Cl1 O3 1.416(3) . ?
Cu1 N1 1.987(3) . ?
Cu1 N4 1.990(3) . ?
Cu1 N5 2.010(3) . ?
Cu1 N3 2.042(3) . ?
Cu1 N2 2.140(3) . ?
Cl2 O8 1.425(3) . ?
Cl2 O6 1.428(3) . ?
Cl2 O5 1.439(3) . ?
Cl2 O7 1.450(3) . ?
N5 C20 1.340(4) . ?
N5 C24 1.341(4) . ?
N4 C19 1.477(4) . ?
N4 C18 1.478(4) . ?
N4 H14 0.9800 . ?
N3 C17 1.338(5) . ?
N3 C13 1.344(5) . ?
N1 C1 1.325(5) . ?
N1 C11 1.363(4) . ?
N2 C10 1.331(4) . ?
N2 C12 1.352(4) . ?
C1 C2 1.398(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(5) . ?
C3 H3 0.9300 . ?
C4 C11 1.404(5) . ?
C4 C5 1.429(5) . ?
C11 C12 1.432(5) . ?
C12 C7 1.402(5) . ?
C7 C8 1.399(5) . ?
C7 C6 1.433(5) . ?
C6 C5 1.342(6) . ?
C6 H5 0.9300 . ?
C5 H4 0.9300 . ?
C8 C9 1.365(6) . ?
C8 H6 0.9300 . ?
C9 C10 1.400(5) . ?
C9 H7 0.9300 . ?
C10 H8 0.9300 . ?
C13 C14 1.371(5) . ?
C13 H9 0.9300 . ?
C14 C15 1.377(6) . ?
C14 H10 0.9300 . ?
C15 C16 1.376(6) . ?
C15 H11 0.9300 . ?
C16 C17 1.386(5) . ?
C16 H12 0.9300 . ?
C17 C18 1.500(5) . ?
C18 H13B 0.9700 . ?
C18 H13A 0.9700 . ?
C19 C20 1.499(5) . ?
C19 H15A 0.9700 . ?
C19 H15B 0.9700 . ?
C20 C21 1.381(5) . ?
C21 C22 1.379(5) . ?
C21 H16 0.9300 . ?
C22 C23 1.387(5) . ?
C22 H17 0.9300 . ?
C23 C24 1.366(5) . ?
C23 H18 0.9300 . ?
C24 H19 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
O1 Cl1 O2 112.1(3) . . ?
O1 Cl1 O4 109.6(2) . . ?
O2 Cl1 O4 107.6(3) . . ?
O1 Cl1 O3 110.3(2) . . ?
O2 Cl1 O3 106.7(2) . . ?
O4 Cl1 O3 110.5(3) . . ?
N1 Cu1 N4 178.61(12) . . ?
N1 Cu1 N5 96.27(12) . . ?
N4 Cu1 N5 82.43(12) . . ?
N1 Cu1 N3 98.74(12) . . ?
N4 Cu1 N3 82.51(12) . . ?
N5 Cu1 N3 132.71(11) . . ?
N1 Cu1 N2 80.68(11) . . ?
N4 Cu1 N2 99.55(12) . . ?
N5 Cu1 N2 119.90(11) . . ?
N3 Cu1 N2 106.71(11) . . ?
O8 Cl2 O6 109.88(17) . . ?
O8 Cl2 O5 109.08(18) . . ?
O6 Cl2 O5 109.85(18) . . ?
O8 Cl2 O7 109.43(16) . . ?
O6 Cl2 O7 110.39(18) . . ?
O5 Cl2 O7 108.18(16) . . ?
C20 N5 C24 118.6(3) . . ?
C20 N5 Cu1 112.5(2) . . ?
C24 N5 Cu1 128.8(2) . . ?
C19 N4 C18 113.3(3) . . ?
C19 N4 Cu1 106.3(2) . . ?
C18 N4 Cu1 110.8(2) . . ?
C19 N4 H14 108.8 . . ?
C18 N4 H14 108.8 . . ?
Cu1 N4 H14 108.8 . . ?
C17 N3 C13 118.4(3) . . ?
C17 N3 Cu1 113.5(2) . . ?
C13 N3 Cu1 127.9(3) . . ?
C1 N1 C11 118.4(3) . . ?
C1 N1 Cu1 126.8(3) . . ?
C11 N1 Cu1 114.8(2) . . ?
C10 N2 C12 118.0(3) . . ?
C10 N2 Cu1 132.0(3) . . ?
C12 N2 Cu1 110.0(2) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C11 117.2(3) . . ?
C3 C4 C5 124.3(4) . . ?
C11 C4 C5 118.5(3) . . ?
N1 C11 C4 122.6(3) . . ?
N1 C11 C12 117.1(3) . . ?
C4 C11 C12 120.3(3) . . ?
N2 C12 C7 123.3(3) . . ?
N2 C12 C11 117.3(3) . . ?
C7 C12 C11 119.4(3) . . ?
C8 C7 C12 117.2(4) . . ?
C8 C7 C6 123.6(3) . . ?
C12 C7 C6 119.2(3) . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H5 119.5 . . ?
C7 C6 H5 119.5 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H4 119.2 . . ?
C4 C5 H4 119.2 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H6 120.2 . . ?
C7 C8 H6 120.2 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H7 120.3 . . ?
C10 C9 H7 120.3 . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 H8 118.8 . . ?
C9 C10 H8 118.8 . . ?
N3 C13 C14 123.0(4) . . ?
N3 C13 H9 118.5 . . ?
C14 C13 H9 118.5 . . ?
C13 C14 C15 118.1(4) . . ?
C13 C14 H10 120.9 . . ?
C15 C14 H10 120.9 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H11 120.1 . . ?
C14 C15 H11 120.1 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H12 120.6 . . ?
C17 C16 H12 120.6 . . ?
N3 C17 C16 121.8(3) . . ?
N3 C17 C18 116.2(3) . . ?
C16 C17 C18 121.9(3) . . ?
N4 C18 C17 110.1(3) . . ?
N4 C18 H13B 109.6 . . ?
C17 C18 H13B 109.6 . . ?
N4 C18 H13A 109.6 . . ?
C17 C18 H13A 109.6 . . ?
H13B C18 H13A 108.2 . . ?
N4 C19 C20 109.4(3) . . ?
N4 C19 H15A 109.8 . . ?
C20 C19 H15A 109.8 . . ?
N4 C19 H15B 109.8 . . ?
C20 C19 H15B 109.8 . . ?
H15A C19 H15B 108.2 . . ?
N5 C20 C21 122.1(3) . . ?
N5 C20 C19 115.1(3) . . ?
C21 C20 C19 122.8(3) . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H16 120.6 . . ?
C20 C21 H16 120.6 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 H17 120.6 . . ?
C23 C22 H17 120.6 . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H18 120.5 . . ?
C22 C23 H18 120.5 . . ?
N5 C24 C23 122.4(4) . . ?
N5 C24 H19 118.8 . . ?
C23 C24 H19 118.8 . . ?

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
C11 N1 C1 C2 -0.4(5) . . . . ?
Cu1 N1 C1 C2 176.9(3) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C11 -0.6(5) . . . . ?
C2 C3 C4 C5 -179.2(4) . . . . ?
C1 N1 C11 C4 0.9(5) . . . . ?
Cu1 N1 C11 C4 -176.7(3) . . . . ?
C1 N1 C11 C12 -179.9(3) . . . . ?
Cu1 N1 C11 C12 2.4(4) . . . . ?
C3 C4 C11 N1 -0.4(5) . . . . ?
C5 C4 C11 N1 178.2(3) . . . . ?
C3 C4 C11 C12 -179.6(3) . . . . ?
C5 C4 C11 C12 -0.9(5) . . . . ?
C10 N2 C12 C7 -0.5(5) . . . . ?
Cu1 N2 C12 C7 178.0(3) . . . . ?
C10 N2 C12 C11 178.1(3) . . . . ?
Cu1 N2 C12 C11 -3.3(4) . . . . ?
N1 C11 C12 N2 0.8(5) . . . . ?
C4 C11 C12 N2 -180.0(3) . . . . ?
N1 C11 C12 C7 179.5(3) . . . . ?
C4 C11 C12 C7 -1.3(5) . . . . ?
N2 C12 C7 C8 0.5(5) . . . . ?
C11 C12 C7 C8 -178.1(3) . . . . ?
N2 C12 C7 C6 -179.0(3) . . . . ?
C11 C12 C7 C6 2.4(5) . . . . ?
C8 C7 C6 C5 179.3(4) . . . . ?
C12 C7 C6 C5 -1.2(5) . . . . ?
C7 C6 C5 C4 -1.0(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C11 C4 C5 C6 2.1(5) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C6 C7 C8 C9 179.5(4) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C12 N2 C10 C9 0.0(5) . . . . ?
Cu1 N2 C10 C9 -178.2(3) . . . . ?
C8 C9 C10 N2 0.5(6) . . . . ?
C17 N3 C13 C14 -0.1(5) . . . . ?
Cu1 N3 C13 C14 -174.3(3) . . . . ?
N3 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C13 N3 C17 C16 0.3(5) . . . . ?
Cu1 N3 C17 C16 175.3(3) . . . . ?
C13 N3 C17 C18 177.5(3) . . . . ?
Cu1 N3 C17 C18 -7.5(4) . . . . ?
C15 C16 C17 N3 -0.5(5) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C19 N4 C18 C17 90.7(4) . . . . ?
Cu1 N4 C18 C17 -28.6(3) . . . . ?
N3 C17 C18 N4 23.9(4) . . . . ?
C16 C17 C18 N4 -158.9(3) . . . . ?
C18 N4 C19 C20 -161.5(3) . . . . ?
Cu1 N4 C19 C20 -39.6(3) . . . . ?
C24 N5 C20 C21 1.4(5) . . . . ?
Cu1 N5 C20 C21 -178.4(3) . . . . ?
C24 N5 C20 C19 179.3(3) . . . . ?
Cu1 N5 C20 C19 -0.5(4) . . . . ?
N4 C19 C20 N5 27.2(4) . . . . ?
N4 C19 C20 C21 -155.0(3) . . . . ?
N5 C20 C21 C22 1.1(5) . . . . ?
C19 C20 C21 C22 -176.6(3) . . . . ?
C20 C21 C22 C23 -2.5(5) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C20 N5 C24 C23 -2.5(5) . . . . ?
Cu1 N5 C24 C23 177.2(3) . . . . ?
C22 C23 C24 N5 1.1(6) . . . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_Zn-phen-HL1
_database_code_depnum_ccdc_archive 'CCDC 2435318'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-13 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H21 N5 Zn, 2(Cl O4)'
_chemical_formula_sum            'C16 H21 Cl2 N5 O8 Zn'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         547.67

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   8.321(6)
_cell_length_b                   10.361(7)
_cell_length_c                   13.426(9)
_cell_angle_alpha                96.255(15)
_cell_angle_beta                 102.884(15)
_cell_angle_gamma                93.675(14)
_cell_volume                     1117.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9168
_cell_measurement_theta_min      1.986
_cell_measurement_theta_max      24.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.391
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32719
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3933
_reflns_number_gt                3279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.9694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3933
_refine_ls_number_parameters     354
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.31165(5) 0.24431(4) 0.22615(3) 0.04609(14) Uani 1 1 d . . . . .
N1 N 0.4868(3) 0.4016(3) 0.2444(2) 0.0488(6) Uani 1 1 d . . . . .
N2 N 0.2251(3) 0.3314(3) 0.08421(19) 0.0473(6) Uani 1 1 d . . . . .
N3 N 0.3164(4) 0.0599(3) 0.1534(3) 0.0662(8) Uani 1 1 d . . . . .
H3A H 0.226564 0.040275 0.102326 0.079 Uiso 1 1 d R U . . .
H3B H 0.404994 0.056835 0.126586 0.079 Uiso 1 1 d R U . . .
N4 N 0.3962(4) 0.1490(3) 0.3641(2) 0.0664(9) Uani 1 1 d . . . . .
H4 H 0.493121 0.199304 0.410471 0.080 Uiso 1 1 d R U . . .
N5 N 0.1327(4) 0.3022(3) 0.3014(2) 0.0591(8) Uani 1 1 d . . . . .
H5A H 0.125693 0.387548 0.301482 0.071 Uiso 1 1 d R U . . .
H5B H 0.034724 0.261037 0.269042 0.071 Uiso 1 1 d R U . . .
C1 C 0.6206(5) 0.4321(4) 0.3217(3) 0.0672(11) Uani 1 1 d . . . . .
H1 H 0.647355 0.373785 0.369547 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7211(6) 0.5471(5) 0.3333(3) 0.0834(15) Uani 1 1 d . . . . .
H2 H 0.814587 0.564368 0.387228 0.100 Uiso 1 1 calc R U . . .
C3 C 0.6827(6) 0.6334(5) 0.2662(4) 0.0820(15) Uani 1 1 d . . . . .
H3 H 0.747874 0.711999 0.274999 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5439(5) 0.6058(4) 0.1822(3) 0.0645(11) Uani 1 1 d . . . . .
C5 C 0.4968(7) 0.6869(4) 0.1027(5) 0.0854(16) Uani 1 1 d . . . . .
H5 H 0.556278 0.767502 0.108155 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3708(7) 0.6515(5) 0.0211(5) 0.0853(16) Uani 1 1 d . . . . .
H6 H 0.345391 0.707003 -0.029087 0.102 Uiso 1 1 calc R U . . .
C7 C 0.2746(5) 0.5292(4) 0.0101(3) 0.0630(11) Uani 1 1 d . . . . .
C8 C 0.1468(6) 0.4808(6) -0.0765(3) 0.0789(14) Uani 1 1 d . . . . .
H8 H 0.118404 0.530656 -0.130350 0.095 Uiso 1 1 calc R U . . .
C9 C 0.0655(6) 0.3626(6) -0.0816(3) 0.0785(14) Uani 1 1 d . . . . .
H9 H -0.016629 0.329868 -0.139693 0.094 Uiso 1 1 calc R U . . .
C10 C 0.1049(4) 0.2892(4) 0.0006(3) 0.0627(10) Uani 1 1 d . . . . .
H10 H 0.045839 0.208914 -0.002978 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3108(4) 0.4476(3) 0.0876(2) 0.0456(7) Uani 1 1 d . . . . .
C12 C 0.4496(4) 0.4864(3) 0.1749(2) 0.0468(8) Uani 1 1 d . . . . .
C13 C 0.3230(7) -0.0350(4) 0.2266(4) 0.0849(14) Uani 1 1 d . . . . .
H13A H 0.360451 -0.115049 0.199024 0.102 Uiso 1 1 calc R U . . .
H13B H 0.213092 -0.054888 0.237441 0.102 Uiso 1 1 calc R U . . .
C14 C 0.4375(6) 0.0179(5) 0.3261(4) 0.0950(16) Uani 1 1 d . . . . .
H14A H 0.550236 0.023920 0.317294 0.114 Uiso 1 1 calc R U . . .
H14B H 0.430616 -0.041059 0.376659 0.114 Uiso 1 1 calc R U . . .
C15 C 0.2551(7) 0.1454(5) 0.4121(4) 0.0950(16) Uani 1 1 d . . . . .
H15A H 0.291701 0.129645 0.483190 0.114 Uiso 1 1 calc R U . . .
H15B H 0.174054 0.074521 0.376333 0.114 Uiso 1 1 calc R U . . .
C16 C 0.1779(8) 0.2703(5) 0.4085(4) 0.0948(16) Uani 1 1 d . . . . .
H16A H 0.254700 0.339592 0.451273 0.114 Uiso 1 1 calc R U . . .
H16B H 0.079536 0.263898 0.435782 0.114 Uiso 1 1 calc R U . . .
Cl1 Cl 0.79962(10) 0.04922(8) 0.15126(7) 0.0543(2) Uani 1 1 d D . . . .
O1 O 0.9118(17) 0.0614(13) 0.0876(12) 0.115(3) Uani 0.66(3) 1 d D U P A 1
O2 O 0.7825(18) 0.1779(8) 0.1906(12) 0.124(4) Uani 0.66(3) 1 d D U P A 1
O3 O 0.857(2) -0.0263(16) 0.2285(11) 0.138(4) Uani 0.66(3) 1 d D U P A 1
O4 O 0.6451(10) -0.0050(15) 0.0903(10) 0.098(3) Uani 0.66(3) 1 d D U P A 1
O1' O 0.957(2) 0.054(3) 0.130(3) 0.123(6) Uani 0.34(3) 1 d D U P A 2
O2' O 0.779(3) 0.1630(15) 0.212(2) 0.101(6) Uani 0.34(3) 1 d D U P A 2
O3' O 0.803(4) -0.048(2) 0.217(2) 0.125(7) Uani 0.34(3) 1 d D U P A 2
O4' O 0.663(2) 0.012(3) 0.0690(16) 0.110(7) Uani 0.34(3) 1 d D U P A 2
Cl2 Cl 0.2049(3) 0.6792(3) 0.39368(19) 0.0577(5) Uani 0.776(6) 1 d D . P B 1
O5' O 0.1393(7) 0.5994(6) 0.4576(4) 0.1153(18) Uani 0.776(6) 1 d D . P B 1
O6' O 0.1935(8) 0.6017(6) 0.2993(3) 0.125(2) Uani 0.776(6) 1 d D . P B 1
O7' O 0.1042(8) 0.7790(5) 0.3686(6) 0.152(3) Uani 0.776(6) 1 d D . P B 1
O8' O 0.3699(7) 0.7235(9) 0.4395(6) 0.160(3) Uani 0.776(6) 1 d D . P B 1
Cl2A Cl 0.2463(12) 0.6703(10) 0.4036(8) 0.0577(5) Uani 0.224(6) 1 d D . P B 2
O6'A O 0.239(3) 0.700(2) 0.3034(10) 0.125(2) Uani 0.224(6) 1 d D . P B 2
O8'A O 0.3798(19) 0.599(2) 0.4378(13) 0.119(8) Uani 0.224(6) 1 d D . P B 2
O5'A O 0.108(2) 0.585(2) 0.4034(15) 0.1153(18) Uani 0.224(6) 1 d D . P B 2
O7'A O 0.244(2) 0.7798(14) 0.4744(12) 0.106(6) Uani 0.224(6) 1 d D . P B 2


_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
Zn1 N3 2.056(3) . ?
Zn1 N5 2.061(3) . ?
Zn1 N1 2.071(3) . ?
Zn1 N4 2.192(3) . ?
Zn1 N2 2.193(3) . ?
N1 C1 1.335(4) . ?
N1 C12 1.351(4) . ?
N2 C10 1.337(4) . ?
N2 C11 1.350(4) . ?
N3 C13 1.459(5) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 C15 1.460(6) . ?
N4 C14 1.487(6) . ?
N4 H4 0.9801 . ?
N5 C16 1.483(6) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8901 . ?
C1 C2 1.385(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.404(5) . ?
C4 C5 1.431(7) . ?
C5 C6 1.337(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(7) . ?
C6 H6 0.9300 . ?
C7 C11 1.405(5) . ?
C7 C8 1.410(6) . ?
C8 C9 1.348(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.450(5) . ?
C13 C14 1.482(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.481(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
Cl1 O3 1.385(6) . ?
Cl1 O1' 1.396(7) . ?
Cl1 O4' 1.397(7) . ?
Cl1 O3' 1.402(7) . ?
Cl1 O4 1.406(5) . ?
Cl1 O1 1.408(5) . ?
Cl1 O2 1.408(5) . ?
Cl1 O2' 1.405(7) . ?
Cl2 O7' 1.395(5) . ?
Cl2 O8' 1.398(5) . ?
Cl2 O6' 1.406(4) . ?
Cl2 O5' 1.423(4) . ?
Cl2A O8'A 1.396(7) . ?
Cl2A O5'A 1.406(7) . ?
Cl2A O6'A 1.402(7) . ?
Cl2A O7'A 1.402(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N5 125.06(13) . . ?
N3 Zn1 N1 127.32(13) . . ?
N5 Zn1 N1 107.55(12) . . ?
N3 Zn1 N4 82.21(14) . . ?
N5 Zn1 N4 82.97(13) . . ?
N1 Zn1 N4 103.41(12) . . ?
N3 Zn1 N2 95.37(12) . . ?
N5 Zn1 N2 98.18(12) . . ?
N1 Zn1 N2 78.35(11) . . ?
N4 Zn1 N2 177.55(11) . . ?
C1 N1 C12 118.3(3) . . ?
C1 N1 Zn1 126.8(3) . . ?
C12 N1 Zn1 114.6(2) . . ?
C10 N2 C11 118.3(3) . . ?
C10 N2 Zn1 130.8(3) . . ?
C11 N2 Zn1 110.9(2) . . ?
C13 N3 Zn1 110.1(3) . . ?
C13 N3 H3A 109.9 . . ?
Zn1 N3 H3A 109.7 . . ?
C13 N3 H3B 109.3 . . ?
Zn1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C15 N4 C14 113.7(4) . . ?
C15 N4 Zn1 104.3(3) . . ?
C14 N4 Zn1 105.6(3) . . ?
C15 N4 H4 110.9 . . ?
C14 N4 H4 111.1 . . ?
Zn1 N4 H4 110.8 . . ?
C16 N5 Zn1 108.8(3) . . ?
C16 N5 H5A 110.1 . . ?
Zn1 N5 H5A 109.8 . . ?
C16 N5 H5B 109.8 . . ?
Zn1 N5 H5B 110.0 . . ?
H5A N5 H5B 108.3 . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C12 C4 C3 116.6(4) . . ?
C12 C4 C5 118.1(4) . . ?
C3 C4 C5 125.3(4) . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C11 C7 C8 116.4(4) . . ?
C11 C7 C6 119.3(4) . . ?
C8 C7 C6 124.3(4) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.8(4) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N2 C11 C7 123.3(3) . . ?
N2 C11 C12 117.4(3) . . ?
C7 C11 C12 119.4(3) . . ?
N1 C12 C4 122.5(3) . . ?
N1 C12 C11 117.5(3) . . ?
C4 C12 C11 119.9(3) . . ?
N3 C13 C14 110.1(4) . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 N4 111.1(4) . . ?
C13 C14 H14A 109.4 . . ?
N4 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
N4 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 C16 110.6(4) . . ?
N4 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 N5 110.7(4) . . ?
C15 C16 H16A 109.5 . . ?
N5 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O1' Cl1 O4' 117.9(13) . . ?
O1' Cl1 O3' 103.8(14) . . ?
O4' Cl1 O3' 106.1(13) . . ?
O3 Cl1 O4 110.7(7) . . ?
O3 Cl1 O1 111.4(8) . . ?
O4 Cl1 O1 109.0(7) . . ?
O3 Cl1 O2 112.3(8) . . ?
O4 Cl1 O2 108.1(7) . . ?
O1 Cl1 O2 105.1(8) . . ?
O1' Cl1 O2' 111.5(12) . . ?
O4' Cl1 O2' 112.1(15) . . ?
O3' Cl1 O2' 104.0(15) . . ?
O7' Cl2 O8' 113.7(5) . . ?
O7' Cl2 O6' 104.6(4) . . ?
O8' Cl2 O6' 110.4(5) . . ?
O7' Cl2 O5' 110.7(4) . . ?
O8' Cl2 O5' 110.2(4) . . ?
O6' Cl2 O5' 106.9(4) . . ?
O8'A Cl2A O5'A 103.2(14) . . ?
O8'A Cl2A O6'A 111.9(13) . . ?
O5'A Cl2A O6'A 109.4(12) . . ?
O8'A Cl2A O7'A 111.6(13) . . ?
O5'A Cl2A O7'A 106.8(14) . . ?
O6'A Cl2A O7'A 113.2(13) . . ?

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
C12 N1 C1 C2 0.5(6) . . . . ?
Zn1 N1 C1 C2 -172.8(3) . . . . ?
N1 C1 C2 C3 1.3(7) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C3 C4 C12 1.1(5) . . . . ?
C2 C3 C4 C5 -176.2(4) . . . . ?
C12 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 C6 175.1(4) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C11 1.8(6) . . . . ?
C5 C6 C7 C8 -175.8(4) . . . . ?
C11 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C9 178.1(4) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C11 N2 C10 C9 -0.7(5) . . . . ?
Zn1 N2 C10 C9 178.0(3) . . . . ?
C8 C9 C10 N2 -1.8(6) . . . . ?
C10 N2 C11 C7 3.2(5) . . . . ?
Zn1 N2 C11 C7 -175.7(2) . . . . ?
C10 N2 C11 C12 -174.9(3) . . . . ?
Zn1 N2 C11 C12 6.2(3) . . . . ?
C8 C7 C11 N2 -3.1(5) . . . . ?
C6 C7 C11 N2 179.1(3) . . . . ?
C8 C7 C11 C12 175.0(3) . . . . ?
C6 C7 C11 C12 -2.8(5) . . . . ?
C1 N1 C12 C4 -1.4(5) . . . . ?
Zn1 N1 C12 C4 172.6(2) . . . . ?
C1 N1 C12 C11 175.7(3) . . . . ?
Zn1 N1 C12 C11 -10.2(3) . . . . ?
C3 C4 C12 N1 0.6(5) . . . . ?
C5 C4 C12 N1 178.1(3) . . . . ?
C3 C4 C12 C11 -176.5(3) . . . . ?
C5 C4 C12 C11 1.0(5) . . . . ?
N2 C11 C12 N1 2.3(4) . . . . ?
C7 C11 C12 N1 -175.9(3) . . . . ?
N2 C11 C12 C4 179.5(3) . . . . ?
C7 C11 C12 C4 1.4(4) . . . . ?
Zn1 N3 C13 C14 -41.1(4) . . . . ?
N3 C13 C14 N4 52.1(5) . . . . ?
C15 N4 C14 C13 78.5(5) . . . . ?
Zn1 N4 C14 C13 -35.3(4) . . . . ?
C14 N4 C15 C16 -156.5(4) . . . . ?
Zn1 N4 C15 C16 -41.9(5) . . . . ?
N4 C15 C16 N5 54.7(6) . . . . ?
Zn1 N5 C16 C15 -36.7(5) . . . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_Zn-bipy-HL1
_database_code_depnum_ccdc_archive 'CCDC 2435317'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C14 H21 N5 Zn, 2(Cl O4)'
_chemical_formula_sum            'C14 H21 Cl2 N5 O8 Zn'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         523.63

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   7.908(17)
_cell_length_b                   10.73(2)
_cell_length_c                   13.24(3)
_cell_angle_alpha                102.09(4)
_cell_angle_beta                 105.558(18)
_cell_angle_gamma                95.97(3)
_cell_volume                     1043(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8440
_cell_measurement_theta_min      1.970
_cell_measurement_theta_max      24.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.486
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36763
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3671
_reflns_number_gt                3135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+1.2885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3671
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23683(5) 0.76823(3) 0.21648(3) 0.03595(16) Uani 1 1 d . . . . .
N1 N 0.4597(4) 0.7183(3) 0.3143(2) 0.0377(6) Uani 1 1 d . . . . .
N2 N 0.1283(4) 0.5875(3) 0.2395(2) 0.0370(6) Uani 1 1 d . . . . .
N3 N 0.0446(4) 0.8647(3) 0.2623(3) 0.0544(8) Uani 1 1 d . . . . .
H9A H 0.028297 0.844624 0.321327 0.065 Uiso 1 1 d R U . . .
H9B H -0.058373 0.840454 0.209708 0.065 Uiso 1 1 d R U . . .
N4 N 0.3361(4) 0.9599(3) 0.2017(2) 0.0410(6) Uani 1 1 d . . . . .
H12 H 0.439366 1.002478 0.264145 0.049 Uiso 1 1 d R U . . .
N5 N 0.2338(4) 0.7148(3) 0.0561(2) 0.0449(7) Uani 1 1 d . . . . .
H15A H 0.130169 0.665123 0.016564 0.054 Uiso 1 1 d R U . . .
H15B H 0.320098 0.669093 0.050644 0.054 Uiso 1 1 d R U . . .
C1 C 0.6220(5) 0.7925(4) 0.3570(3) 0.0470(8) Uani 1 1 d . . . . .
H1 H 0.637099 0.876168 0.347994 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7671(5) 0.7478(4) 0.4140(3) 0.0536(10) Uani 1 1 d . . . . .
H2 H 0.876795 0.802112 0.445241 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7481(5) 0.6233(4) 0.4240(3) 0.0547(10) Uani 1 1 d . . . . .
H3 H 0.845762 0.590440 0.458593 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5816(5) 0.5473(4) 0.3820(3) 0.0496(9) Uani 1 1 d . . . . .
H4 H 0.565421 0.462782 0.389064 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4383(4) 0.5978(3) 0.3291(2) 0.0363(7) Uani 1 1 d . . . . .
C6 C 0.2520(4) 0.5267(3) 0.2912(3) 0.0358(7) Uani 1 1 d . . . . .
C7 C 0.2040(5) 0.4084(3) 0.3117(3) 0.0483(9) Uani 1 1 d . . . . .
H5 H 0.290873 0.365591 0.344904 0.058 Uiso 1 1 calc R U . . .
C8 C 0.0266(6) 0.3552(3) 0.2825(3) 0.0541(10) Uani 1 1 d . . . . .
H6 H -0.007300 0.276965 0.297244 0.065 Uiso 1 1 calc R U . . .
C9 C -0.1015(5) 0.4190(3) 0.2310(3) 0.0482(9) Uani 1 1 d . . . . .
H7 H -0.222142 0.384904 0.211050 0.058 Uiso 1 1 calc R U . . .
C10 C -0.0448(5) 0.5341(3) 0.2102(3) 0.0443(8) Uani 1 1 d . . . . .
H8 H -0.129433 0.576615 0.174438 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1022(6) 1.0062(4) 0.2844(4) 0.0633(11) Uani 1 1 d . . . . .
H10B H 0.187231 1.038222 0.355932 0.076 Uiso 1 1 calc R U . . .
H10A H 0.000369 1.050034 0.281895 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1866(5) 1.0326(3) 0.1999(3) 0.0518(9) Uani 1 1 d . . . . .
H11A H 0.099113 1.005888 0.128971 0.062 Uiso 1 1 calc R U . . .
H11B H 0.230157 1.124462 0.214802 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3883(5) 0.9387(3) 0.1015(3) 0.0507(9) Uani 1 1 d . . . . .
H13A H 0.507250 0.917267 0.116064 0.061 Uiso 1 1 calc R U . . .
H13B H 0.390559 1.017599 0.076781 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2595(6) 0.8304(4) 0.0140(3) 0.0507(9) Uani 1 1 d . . . . .
H14A H 0.146009 0.858274 -0.010509 0.061 Uiso 1 1 calc R U . . .
H14B H 0.305632 0.809102 -0.047196 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl -0.30094(12) 0.69016(10) -0.01864(8) 0.0529(3) Uani 1 1 d . . . . .
O1 O -0.4355(5) 0.6929(5) -0.1110(3) 0.1200(16) Uani 1 1 d . . . . .
O2 O -0.1865(7) 0.8136(5) 0.0113(5) 0.155(2) Uani 1 1 d . . . . .
O3 O -0.3573(6) 0.6920(5) 0.0735(4) 0.1165(16) Uani 1 1 d . . . . .
O4 O -0.1903(6) 0.5968(4) -0.0327(3) 0.0983(13) Uani 1 1 d . . . . .
Cl2 Cl 0.29699(11) 0.80794(8) 0.56764(7) 0.0464(2) Uani 1 1 d . . . . .
O5 O 0.1926(5) 0.6823(3) 0.5294(3) 0.0919(12) Uani 1 1 d . . . . .
O6 O 0.2386(7) 0.8768(5) 0.4894(4) 0.139(2) Uani 1 1 d . . . . .
O7 O 0.2764(5) 0.8730(4) 0.6667(3) 0.1005(13) Uani 1 1 d . . . . .
O8 O 0.4794(4) 0.7985(4) 0.5835(3) 0.0919(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.074(6) . ?
Zn1 N3 2.076(4) . ?
Zn1 N1 2.082(4) . ?
Zn1 N2 2.152(4) . ?
Zn1 N4 2.191(4) . ?
N1 C1 1.345(5) . ?
N1 C5 1.348(5) . ?
N2 C10 1.346(5) . ?
N2 C6 1.346(4) . ?
N3 C11 1.482(6) . ?
N3 H9A 0.8899 . ?
N3 H9B 0.8899 . ?
N4 C13 1.473(6) . ?
N4 C12 1.480(5) . ?
N4 H12 0.9799 . ?
N5 C14 1.479(5) . ?
N5 H15A 0.8898 . ?
N5 H15B 0.8899 . ?
C1 C2 1.385(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.488(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.376(6) . ?
C7 H5 0.9300 . ?
C8 C9 1.389(6) . ?
C8 H6 0.9300 . ?
C9 C10 1.377(5) . ?
C9 H7 0.9300 . ?
C10 H8 0.9300 . ?
C11 C12 1.507(6) . ?
C11 H10B 0.9700 . ?
C11 H10A 0.9700 . ?
C12 H11A 0.9700 . ?
C12 H11B 0.9700 . ?
C13 C14 1.512(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
Cl1 O1 1.397(4) . ?
Cl1 O3 1.404(5) . ?
Cl1 O4 1.413(4) . ?
Cl1 O2 1.438(5) . ?
Cl2 O6 1.403(5) . ?
Cl2 O7 1.410(4) . ?
Cl2 O8 1.419(4) . ?
Cl2 O5 1.419(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
N5 Zn1 N3 121.73(14) . . ?
N5 Zn1 N1 109.66(16) . . ?
N3 Zn1 N1 128.55(18) . . ?
N5 Zn1 N2 101.42(13) . . ?
N3 Zn1 N2 93.69(17) . . ?
N1 Zn1 N2 77.84(15) . . ?
N5 Zn1 N4 82.34(13) . . ?
N3 Zn1 N4 82.03(16) . . ?
N1 Zn1 N4 103.50(15) . . ?
N2 Zn1 N4 175.41(10) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Zn1 125.5(3) . . ?
C5 N1 Zn1 115.7(2) . . ?
C10 N2 C6 119.2(3) . . ?
C10 N2 Zn1 127.0(2) . . ?
C6 N2 Zn1 113.8(2) . . ?
C11 N3 Zn1 109.7(3) . . ?
C11 N3 H9A 109.8 . . ?
Zn1 N3 H9A 109.7 . . ?
C11 N3 H9B 109.6 . . ?
Zn1 N3 H9B 109.8 . . ?
H9A N3 H9B 108.2 . . ?
C13 N4 C12 114.3(3) . . ?
C13 N4 Zn1 106.4(2) . . ?
C12 N4 Zn1 105.3(2) . . ?
C13 N4 H12 110.2 . . ?
C12 N4 H12 110.3 . . ?
Zn1 N4 H12 110.1 . . ?
C14 N5 Zn1 110.6(2) . . ?
C14 N5 H15A 109.5 . . ?
Zn1 N5 H15A 109.5 . . ?
C14 N5 H15B 109.5 . . ?
Zn1 N5 H15B 109.6 . . ?
H15A N5 H15B 108.1 . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C5 115.6(3) . . ?
C7 C6 C5 123.3(3) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H5 120.3 . . ?
C6 C7 H5 120.3 . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H6 120.2 . . ?
C9 C8 H6 120.2 . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 H7 121.0 . . ?
C8 C9 H7 121.0 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H8 118.7 . . ?
C9 C10 H8 118.7 . . ?
N3 C11 C12 108.5(3) . . ?
N3 C11 H10B 110.0 . . ?
C12 C11 H10B 110.0 . . ?
N3 C11 H10A 110.0 . . ?
C12 C11 H10A 110.0 . . ?
H10B C11 H10A 108.4 . . ?
N4 C12 C11 109.0(3) . . ?
N4 C12 H11A 109.9 . . ?
C11 C12 H11A 109.9 . . ?
N4 C12 H11B 109.9 . . ?
C11 C12 H11B 109.9 . . ?
H11A C12 H11B 108.3 . . ?
N4 C13 C14 110.9(3) . . ?
N4 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
N5 C14 C13 110.2(3) . . ?
N5 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O1 Cl1 O3 114.5(3) . . ?
O1 Cl1 O4 116.1(3) . . ?
O3 Cl1 O4 111.8(2) . . ?
O1 Cl1 O2 105.0(3) . . ?
O3 Cl1 O2 102.1(4) . . ?
O4 Cl1 O2 105.6(4) . . ?
O6 Cl2 O7 109.3(4) . . ?
O6 Cl2 O8 110.7(3) . . ?
O7 Cl2 O8 108.6(2) . . ?
O6 Cl2 O5 107.5(3) . . ?
O7 Cl2 O5 111.1(3) . . ?
O8 Cl2 O5 109.6(3) . . ?

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
C5 N1 C1 C2 1.0(5) . . . . ?
Zn1 N1 C1 C2 -174.6(3) . . . . ?
N1 C1 C2 C3 2.6(6) . . . . ?
C1 C2 C3 C4 -3.6(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C1 N1 C5 C4 -3.5(5) . . . . ?
Zn1 N1 C5 C4 172.4(3) . . . . ?
C1 N1 C5 C6 173.0(3) . . . . ?
Zn1 N1 C5 C6 -11.0(3) . . . . ?
C3 C4 C5 N1 2.5(5) . . . . ?
C3 C4 C5 C6 -173.8(3) . . . . ?
C10 N2 C6 C7 1.9(5) . . . . ?
Zn1 N2 C6 C7 -179.5(2) . . . . ?
C10 N2 C6 C5 -174.9(3) . . . . ?
Zn1 N2 C6 C5 3.6(3) . . . . ?
N1 C5 C6 N2 4.7(4) . . . . ?
C4 C5 C6 N2 -178.8(3) . . . . ?
N1 C5 C6 C7 -172.1(3) . . . . ?
C4 C5 C6 C7 4.4(5) . . . . ?
N2 C6 C7 C8 -2.6(5) . . . . ?
C5 C6 C7 C8 174.0(3) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C6 N2 C10 C9 0.0(5) . . . . ?
Zn1 N2 C10 C9 -178.3(3) . . . . ?
C8 C9 C10 N2 -1.2(5) . . . . ?
Zn1 N3 C11 C12 40.5(4) . . . . ?
C13 N4 C12 C11 159.2(3) . . . . ?
Zn1 N4 C12 C11 42.9(4) . . . . ?
N3 C11 C12 N4 -57.0(5) . . . . ?
C12 N4 C13 C14 -77.8(4) . . . . ?
Zn1 N4 C13 C14 38.0(3) . . . . ?
Zn1 N5 C14 C13 36.2(4) . . . . ?
N4 C13 C14 N5 -50.6(4) . . . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2435314'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H21 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C22 H21 Cl2 Cu N5 O8'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark blue'
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         617.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration syn

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'

_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.
;

_cell_length_a                   11.7537(16)
_cell_length_b                   9.5153(13)
_cell_length_c                   23.375(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.793(6)
_cell_angle_gamma                90
_cell_volume                     2568.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    81369
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      24.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64490
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4507
_reflns_number_gt                3802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+3.2323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69903(3) 0.25349(4) 0.65487(2) 0.03453(13) Uani 1 1 d . . . . .
Cl1 Cl 0.34792(7) 0.01523(9) 0.64228(3) 0.0448(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79628(8) 0.67882(10) 0.57119(4) 0.0559(2) Uani 1 1 d . . . . .
N1 N 0.7281(2) 0.0853(3) 0.71450(10) 0.0363(5) Uani 1 1 d . . . . .
N2 N 0.8057(2) 0.3457(2) 0.71997(10) 0.0340(5) Uani 1 1 d . . . . .
N5 N 0.5712(2) 0.3993(3) 0.64419(11) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.8201(2) 0.2250(3) 0.59919(11) 0.0386(6) Uani 1 1 d . . . . .
N4 N 0.5954(2) 0.1638(3) 0.58707(10) 0.0373(6) Uani 1 1 d . . . . .
H14 H 0.538219 0.105310 0.601499 0.045 Uiso 1 1 calc R U . . .
O2 O 0.4053(2) -0.0340(3) 0.59683(11) 0.0649(7) Uani 1 1 d . . . . .
O1 O 0.3348(3) -0.0984(3) 0.67965(13) 0.0771(8) Uani 1 1 d . . . . .
C6 C 0.8494(2) 0.2645(3) 0.76587(13) 0.0336(6) Uani 1 1 d . . . . .
O3 O 0.4202(3) 0.1201(3) 0.67541(13) 0.0778(9) Uani 1 1 d . . . . .
C5 C 0.8027(2) 0.1190(3) 0.76362(13) 0.0352(6) Uani 1 1 d . . . . .
C10 C 0.8399(3) 0.4803(3) 0.71952(14) 0.0429(7) Uani 1 1 d . . . . .
H8 H 0.808995 0.536490 0.687855 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7799(3) 0.1400(3) 0.55411(14) 0.0428(7) Uani 1 1 d . . . . .
O4 O 0.2379(3) 0.0734(4) 0.61867(14) 0.0933(11) Uani 1 1 d . . . . .
C18 C 0.5035(3) 0.3926(3) 0.59121(14) 0.0420(7) Uani 1 1 d . . . . .
O8 O 0.7696(3) 0.7526(4) 0.51836(15) 0.0971(12) Uani 1 1 d . . . . .
C22 C 0.5502(3) 0.4990(3) 0.68144(15) 0.0458(8) Uani 1 1 d . . . . .
H19 H 0.595325 0.501318 0.718627 0.055 Uiso 1 1 calc R U . . .
C7 C 0.9311(3) 0.3156(4) 0.81132(15) 0.0481(8) Uani 1 1 d . . . . .
H5 H 0.962177 0.257582 0.842332 0.058 Uiso 1 1 calc R U . . .
C1 C 0.6815(3) -0.0433(3) 0.70953(15) 0.0471(8) Uani 1 1 d . . . . .
H1 H 0.630919 -0.066837 0.675324 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8309(3) 0.0236(4) 0.80887(15) 0.0495(8) Uani 1 1 d . . . . .
H4 H 0.882806 0.047934 0.842530 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9187(3) 0.5378(4) 0.76407(15) 0.0488(8) Uani 1 1 d . . . . .
H7 H 0.939597 0.631955 0.763098 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6634(3) 0.0743(4) 0.55398(15) 0.0489(8) Uani 1 1 d . . . . .
H13B H 0.622005 0.063871 0.514219 0.059 Uiso 1 1 calc R U . . .
H13A H 0.673471 -0.018303 0.571541 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5346(3) 0.2805(4) 0.55211(14) 0.0483(8) Uani 1 1 d . . . . .
H15A H 0.464919 0.245182 0.527386 0.058 Uiso 1 1 calc R U . . .
H15B H 0.584209 0.319523 0.527282 0.058 Uiso 1 1 calc R U . . .
O6 O 0.9144(3) 0.6298(4) 0.58098(17) 0.1018(11) Uani 1 1 d . . . . .
C3 C 0.7809(3) -0.1083(4) 0.80324(18) 0.0605(10) Uani 1 1 d . . . . .
H3 H 0.798223 -0.173418 0.833264 0.073 Uiso 1 1 calc R U . . .
O5 O 0.7263(3) 0.5587(4) 0.56947(17) 0.1183(15) Uani 1 1 d . . . . .
C11 C 0.9237(3) 0.2851(4) 0.60185(16) 0.0494(8) Uani 1 1 d . . . . .
H9 H 0.951256 0.344739 0.632887 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4645(3) 0.5975(4) 0.66670(18) 0.0586(9) Uani 1 1 d . . . . .
H18 H 0.452915 0.666583 0.693165 0.070 Uiso 1 1 calc R U . . .
C2 C 0.7055(3) -0.1422(4) 0.75301(17) 0.0567(9) Uani 1 1 d . . . . .
H2 H 0.671159 -0.230528 0.748416 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9662(3) 0.4536(4) 0.81022(17) 0.0556(9) Uani 1 1 d . . . . .
H6 H 1.021437 0.489450 0.840412 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8428(3) 0.1129(4) 0.51110(17) 0.0624(10) Uani 1 1 d . . . . .
H12 H 0.813549 0.053466 0.480242 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3963(3) 0.5925(4) 0.6123(2) 0.0638(10) Uani 1 1 d . . . . .
H17 H 0.338800 0.659458 0.601008 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4141(3) 0.4872(4) 0.57444(17) 0.0555(9) Uani 1 1 d . . . . .
H16 H 0.366378 0.479692 0.538028 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9910(3) 0.2627(4) 0.56078(19) 0.0655(11) Uani 1 1 d . . . . .
H10 H 1.063000 0.305490 0.563996 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9495(4) 0.1752(5) 0.51460(19) 0.0724(12) Uani 1 1 d . . . . .
H11 H 0.993305 0.158345 0.486035 0.087 Uiso 1 1 calc R U . . .
O7 O 0.7890(4) 0.7644(5) 0.61954(18) 0.1284(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.986(2) . ?
Cu1 N4 2.000(2) . ?
Cu1 N5 2.026(2) . ?
Cu1 N1 2.108(2) . ?
Cu1 N3 2.118(2) . ?
Cl1 O1 1.416(3) . ?
Cl1 O4 1.419(3) . ?
Cl1 O3 1.439(3) . ?
Cl1 O2 1.439(2) . ?
Cl2 O8 1.404(3) . ?
Cl2 O5 1.405(3) . ?
Cl2 O7 1.408(4) . ?
Cl2 O6 1.441(3) . ?
N1 C1 1.337(4) . ?
N1 C5 1.346(4) . ?
N2 C10 1.343(4) . ?
N2 C6 1.344(4) . ?
N5 C22 1.341(4) . ?
N5 C18 1.342(4) . ?
N3 C11 1.336(4) . ?
N3 C15 1.342(4) . ?
N4 C17 1.480(4) . ?
N4 C16 1.481(4) . ?
N4 H14 0.9800 . ?
C6 C7 1.381(4) . ?
C6 C5 1.486(4) . ?
C5 C4 1.387(4) . ?
C10 C9 1.372(5) . ?
C10 H8 0.9300 . ?
C15 C14 1.379(5) . ?
C15 C16 1.505(4) . ?
C18 C19 1.384(5) . ?
C18 C17 1.494(5) . ?
C22 C21 1.372(5) . ?
C22 H19 0.9300 . ?
C7 C8 1.377(5) . ?
C7 H5 0.9300 . ?
C1 C2 1.375(5) . ?
C1 H1 0.9300 . ?
C4 C3 1.381(5) . ?
C4 H4 0.9300 . ?
C9 C8 1.376(5) . ?
C9 H7 0.9300 . ?
C16 H13B 0.9700 . ?
C16 H13A 0.9700 . ?
C17 H15A 0.9700 . ?
C17 H15B 0.9700 . ?
C3 C2 1.371(5) . ?
C3 H3 0.9300 . ?
C11 C12 1.370(5) . ?
C11 H9 0.9300 . ?
C21 C20 1.372(6) . ?
C21 H18 0.9300 . ?
C2 H2 0.9300 . ?
C8 H6 0.9300 . ?
C14 C13 1.376(5) . ?
C14 H12 0.9300 . ?
C20 C19 1.378(6) . ?
C20 H17 0.9300 . ?
C19 H16 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H10 0.9300 . ?
C13 H11 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
N2 Cu1 N4 177.67(10) . . ?
N2 Cu1 N5 98.00(10) . . ?
N4 Cu1 N5 82.36(10) . . ?
N2 Cu1 N1 80.08(10) . . ?
N4 Cu1 N1 101.50(10) . . ?
N5 Cu1 N1 128.79(10) . . ?
N2 Cu1 N3 97.28(10) . . ?
N4 Cu1 N3 80.68(10) . . ?
N5 Cu1 N3 125.44(10) . . ?
N1 Cu1 N3 105.35(10) . . ?
O1 Cl1 O4 109.9(2) . . ?
O1 Cl1 O3 108.6(2) . . ?
O4 Cl1 O3 110.0(2) . . ?
O1 Cl1 O2 109.09(18) . . ?
O4 Cl1 O2 111.00(19) . . ?
O3 Cl1 O2 108.18(17) . . ?
O8 Cl2 O5 110.4(2) . . ?
O8 Cl2 O7 112.3(3) . . ?
O5 Cl2 O7 111.7(3) . . ?
O8 Cl2 O6 110.6(3) . . ?
O5 Cl2 O6 106.4(3) . . ?
O7 Cl2 O6 105.1(3) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Cu1 128.6(2) . . ?
C5 N1 Cu1 112.47(19) . . ?
C10 N2 C6 119.0(3) . . ?
C10 N2 Cu1 124.2(2) . . ?
C6 N2 Cu1 116.73(19) . . ?
C22 N5 C18 118.9(3) . . ?
C22 N5 Cu1 128.8(2) . . ?
C18 N5 Cu1 112.3(2) . . ?
C11 N3 C15 118.6(3) . . ?
C11 N3 Cu1 128.9(2) . . ?
C15 N3 Cu1 112.4(2) . . ?
C17 N4 C16 113.2(3) . . ?
C17 N4 Cu1 106.07(18) . . ?
C16 N4 Cu1 110.57(19) . . ?
C17 N4 H14 109.0 . . ?
C16 N4 H14 109.0 . . ?
Cu1 N4 H14 109.0 . . ?
N2 C6 C7 121.2(3) . . ?
N2 C6 C5 115.1(2) . . ?
C7 C6 C5 123.7(3) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 123.3(3) . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H8 118.8 . . ?
C9 C10 H8 118.8 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 C16 116.0(3) . . ?
C14 C15 C16 122.2(3) . . ?
N5 C18 C19 121.2(3) . . ?
N5 C18 C17 115.3(3) . . ?
C19 C18 C17 123.4(3) . . ?
N5 C22 C21 122.4(3) . . ?
N5 C22 H19 118.8 . . ?
C21 C22 H19 118.8 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H5 120.4 . . ?
C6 C7 H5 120.4 . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H7 120.7 . . ?
C8 C9 H7 120.7 . . ?
N4 C16 C15 109.9(3) . . ?
N4 C16 H13B 109.7 . . ?
C15 C16 H13B 109.7 . . ?
N4 C16 H13A 109.7 . . ?
C15 C16 H13A 109.7 . . ?
H13B C16 H13A 108.2 . . ?
N4 C17 C18 110.2(3) . . ?
N4 C17 H15A 109.6 . . ?
C18 C17 H15A 109.6 . . ?
N4 C17 H15B 109.6 . . ?
C18 C17 H15B 109.6 . . ?
H15A C17 H15B 108.1 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N3 C11 C12 122.7(3) . . ?
N3 C11 H9 118.6 . . ?
C12 C11 H9 118.6 . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H18 120.5 . . ?
C20 C21 H18 120.5 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H6 120.3 . . ?
C7 C8 H6 120.3 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H12 120.5 . . ?
C15 C14 H12 120.5 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H17 120.4 . . ?
C19 C20 H17 120.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H16 120.3 . . ?
C18 C19 H16 120.3 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 H10 120.7 . . ?
C13 C12 H10 120.7 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H11 120.3 . . ?
C12 C13 H11 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N2 C6 C7 -2.2(4) . . . . ?
Cu1 N2 C6 C7 175.0(2) . . . . ?
C10 N2 C6 C5 177.5(3) . . . . ?
Cu1 N2 C6 C5 -5.4(3) . . . . ?
C1 N1 C5 C4 -0.5(4) . . . . ?
Cu1 N1 C5 C4 178.4(2) . . . . ?
C1 N1 C5 C6 -179.3(3) . . . . ?
Cu1 N1 C5 C6 -0.4(3) . . . . ?
N2 C6 C5 N1 3.7(4) . . . . ?
C7 C6 C5 N1 -176.6(3) . . . . ?
N2 C6 C5 C4 -175.1(3) . . . . ?
C7 C6 C5 C4 4.6(5) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
Cu1 N2 C10 C9 -176.4(2) . . . . ?
C11 N3 C15 C14 0.4(5) . . . . ?
Cu1 N3 C15 C14 176.8(3) . . . . ?
C11 N3 C15 C16 179.4(3) . . . . ?
Cu1 N3 C15 C16 -4.2(4) . . . . ?
C22 N5 C18 C19 0.7(5) . . . . ?
Cu1 N5 C18 C19 -177.3(3) . . . . ?
C22 N5 C18 C17 178.8(3) . . . . ?
Cu1 N5 C18 C17 0.7(3) . . . . ?
C18 N5 C22 C21 -2.3(5) . . . . ?
Cu1 N5 C22 C21 175.3(3) . . . . ?
N2 C6 C7 C8 1.7(5) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C5 N1 C1 C2 0.9(5) . . . . ?
Cu1 N1 C1 C2 -177.7(3) . . . . ?
N1 C5 C4 C3 -0.3(5) . . . . ?
C6 C5 C4 C3 178.5(3) . . . . ?
N2 C10 C9 C8 1.4(5) . . . . ?
C17 N4 C16 C15 83.4(3) . . . . ?
Cu1 N4 C16 C15 -35.5(3) . . . . ?
N3 C15 C16 N4 25.9(4) . . . . ?
C14 C15 C16 N4 -155.2(3) . . . . ?
C16 N4 C17 C18 -160.2(3) . . . . ?
Cu1 N4 C17 C18 -38.8(3) . . . . ?
N5 C18 C17 N4 25.9(4) . . . . ?
C19 C18 C17 N4 -156.1(3) . . . . ?
C5 C4 C3 C2 0.6(6) . . . . ?
C15 N3 C11 C12 -0.6(5) . . . . ?
Cu1 N3 C11 C12 -176.3(3) . . . . ?
N5 C22 C21 C20 1.3(6) . . . . ?
C4 C3 C2 C1 -0.2(6) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
C10 C9 C8 C7 -1.9(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
N3 C15 C14 C13 -0.1(6) . . . . ?
C16 C15 C14 C13 -179.0(4) . . . . ?
C22 C21 C20 C19 1.4(6) . . . . ?
C21 C20 C19 C18 -2.9(6) . . . . ?
N5 C18 C19 C20 1.9(5) . . . . ?
C17 C18 C19 C20 -176.0(3) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
C15 C14 C13 C12 0.1(7) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 2435316'
loop_
_audit_author_name
_audit_author_address
'Apurba Kalita'
;B Borooah College
India
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H19 Cl Cu N5 O4, Cl O4'
_chemical_formula_sum            'C25 H19 Cl2 Cu N5 O8'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation in methanol-water'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         651.89

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   10.864(5)
_cell_length_b                   15.501(7)
_cell_length_c                   15.746(7)
_cell_angle_alpha                72.293(11)
_cell_angle_beta                 88.106(13)
_cell_angle_gamma                86.467(12)
_cell_volume                     2521(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6907
_cell_measurement_theta_min      1.358
_cell_measurement_theta_max      24.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53883
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.358
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8721
_reflns_number_gt                6478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+1.6190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8721
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50576(4) 0.72635(3) 0.60737(3) 0.01748(11) Uani 1 1 d . . . . .
Cu2 Cu 0.97563(4) 0.29203(3) 0.91357(3) 0.01663(11) Uani 1 1 d . . . . .
Cl4 Cl 1.46115(8) 0.12332(6) 1.07803(5) 0.0236(2) Uani 1 1 d . . . . .
Cl3 Cl 0.96841(8) 0.49852(6) 0.71624(5) 0.0226(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54450(8) 0.50184(5) 0.77172(5) 0.02055(19) Uani 1 1 d . . . . .
Cl1 Cl 0.01670(8) 0.87721(6) 0.40563(6) 0.0240(2) Uani 1 1 d . . . . .
O14 O 1.3877(2) 0.11620(17) 1.00594(16) 0.0362(7) Uani 1 1 d . . . . .
O16 O 1.3807(2) 0.1324(2) 1.14952(17) 0.0444(8) Uani 1 1 d . . . . .
O15 O 1.5424(2) 0.04328(17) 1.11015(17) 0.0372(7) Uani 1 1 d . . . . .
O13 O 1.5346(2) 0.20114(17) 1.04671(19) 0.0423(7) Uani 1 1 d . . . . .
O11 O 1.1011(2) 0.49402(17) 0.72466(16) 0.0313(6) Uani 1 1 d . . . . .
O12 O 0.9143(2) 0.44819(16) 0.80139(15) 0.0282(6) Uani 1 1 d . . . . .
O10 O 0.9355(3) 0.4597(2) 0.64890(18) 0.0520(8) Uani 1 1 d . . . . .
O9 O 0.9212(2) 0.59174(16) 0.69453(17) 0.0338(6) Uani 1 1 d . . . . .
O7 O 0.5755(3) 0.45323(19) 0.86192(17) 0.0484(8) Uani 1 1 d . . . . .
O8 O 0.6286(2) 0.47465(18) 0.71075(17) 0.0385(7) Uani 1 1 d . . . . .
O6 O 0.4202(2) 0.4863(2) 0.75310(18) 0.0422(7) Uani 1 1 d . . . . .
O5 O 0.5537(3) 0.59737(16) 0.75940(17) 0.0400(7) Uani 1 1 d . . . . .
O3 O -0.0623(2) 0.80220(17) 0.43959(17) 0.0388(7) Uani 1 1 d . . . . .
O1 O -0.0592(2) 0.95838(16) 0.36333(16) 0.0307(6) Uani 1 1 d . . . . .
O4 O 0.0840(2) 0.88947(17) 0.47812(16) 0.0324(6) Uani 1 1 d . . . . .
O2 O 0.1023(3) 0.85881(19) 0.34083(17) 0.0435(7) Uani 1 1 d . . . . .
N8 N 1.1182(2) 0.27422(17) 0.83147(17) 0.0176(6) Uani 1 1 d . . . . .
N1 N 0.6464(2) 0.79294(18) 0.62992(17) 0.0173(6) Uani 1 1 d . . . . .
N7 N 0.8386(2) 0.23106(18) 0.87764(17) 0.0173(6) Uani 1 1 d . . . . .
N5 N 0.3654(3) 0.75817(18) 0.68445(17) 0.0195(6) Uani 1 1 d . . . . .
N4 N 0.3698(2) 0.67759(17) 0.56393(17) 0.0167(6) Uani 1 1 d . . . . .
N6 N 0.9977(2) 0.15182(18) 1.00931(17) 0.0180(6) Uani 1 1 d . . . . .
N10 N 0.8750(2) 0.34475(17) 1.00050(17) 0.0178(6) Uani 1 1 d . . . . .
N3 N 0.6015(2) 0.65977(18) 0.53002(17) 0.0189(6) Uani 1 1 d . . . . .
N9 N 1.1074(2) 0.34108(17) 0.96209(17) 0.0164(6) Uani 1 1 d . . . . .
N2 N 0.4869(3) 0.85860(18) 0.49461(18) 0.0205(6) Uani 1 1 d . . . . .
C41 C 1.2243(3) 0.3311(2) 0.9332(2) 0.0166(7) Uani 1 1 d . . . . .
C5 C 0.6781(3) 0.8676(2) 0.5625(2) 0.0170(7) Uani 1 1 d . . . . .
C20 C 0.2537(3) 0.6952(2) 0.5894(2) 0.0177(7) Uani 1 1 d . . . . .
C45 C 1.0819(3) 0.3743(2) 1.0310(2) 0.0175(7) Uani 1 1 d . . . . .
C16 C 0.3917(3) 0.6419(2) 0.4968(2) 0.0172(7) Uani 1 1 d . . . . .
C40 C 1.2308(3) 0.2899(2) 0.8593(2) 0.0186(7) Uani 1 1 d . . . . .
C31 C 0.8110(3) 0.1479(2) 0.9326(2) 0.0159(7) Uani 1 1 d . . . . .
C30 C 0.8947(3) 0.1068(2) 1.0103(2) 0.0169(7) Uani 1 1 d . . . . .
C35 C 0.7681(3) 0.2698(2) 0.8057(2) 0.0219(8) Uani 1 1 d . . . . .
H35 H 0.786913 0.326715 0.768374 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5266(3) 0.6294(2) 0.4788(2) 0.0171(7) Uani 1 1 d . . . . .
C6 C 0.5977(3) 0.8953(2) 0.4827(2) 0.0187(7) Uani 1 1 d . . . . .
C21 C 0.2514(3) 0.7421(2) 0.6592(2) 0.0196(8) Uani 1 1 d . . . . .
C46 C 0.9463(3) 0.3790(2) 1.0509(2) 0.0191(8) Uani 1 1 d . . . . .
C39 C 1.3409(3) 0.2657(2) 0.8220(2) 0.0230(8) Uani 1 1 d . . . . .
H39 H 1.416597 0.276981 0.841260 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1525(3) 0.6741(2) 0.5491(2) 0.0202(8) Uani 1 1 d . . . . .
H19 H 0.072564 0.684335 0.568178 0.024 Uiso 1 1 calc R U . . .
C1 C 0.7140(3) 0.7667(2) 0.7052(2) 0.0222(8) Uani 1 1 d . . . . .
H1 H 0.691952 0.716040 0.751233 0.027 Uiso 1 1 calc R U . . .
C36 C 1.1153(3) 0.2373(2) 0.7648(2) 0.0227(8) Uani 1 1 d . . . . .
H36 H 1.039130 0.229487 0.743766 0.027 Uiso 1 1 calc R U . . .
C26 C 1.0810(3) 0.1170(2) 1.0746(2) 0.0208(8) Uani 1 1 d . . . . .
H26 H 1.152983 0.147077 1.072849 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7108(3) 0.1038(2) 0.9158(2) 0.0211(8) Uani 1 1 d . . . . .
H32 H 0.692219 0.047355 0.954207 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7792(3) 0.9147(2) 0.5706(2) 0.0224(8) Uani 1 1 d . . . . .
H4 H 0.800862 0.964966 0.524015 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1745(3) 0.6373(2) 0.4799(2) 0.0221(8) Uani 1 1 d . . . . .
H18 H 0.108257 0.623731 0.451159 0.027 Uiso 1 1 calc R U . . .
C44 C 1.1760(3) 0.4005(2) 1.0739(2) 0.0219(8) Uani 1 1 d . . . . .
H44 H 1.158620 0.423533 1.121264 0.026 Uiso 1 1 calc R U . . .
C50 C 0.7521(3) 0.3473(2) 1.0146(2) 0.0228(8) Uani 1 1 d . . . . .
H50 H 0.702613 0.324101 0.980599 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3726(3) 0.7996(2) 0.7467(2) 0.0240(8) Uani 1 1 d . . . . .
H25 H 0.449931 0.808982 0.764899 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5739(3) 0.5895(2) 0.4157(2) 0.0229(8) Uani 1 1 d . . . . .
H14 H 0.521395 0.569783 0.380852 0.028 Uiso 1 1 calc R U . . .
C27 C 1.0634(3) 0.0389(2) 1.1436(2) 0.0247(8) Uani 1 1 d . . . . .
H27 H 1.122243 0.016469 1.187681 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4064(3) 0.8833(2) 0.4264(2) 0.0249(8) Uani 1 1 d . . . . .
H10 H 0.329512 0.858460 0.435061 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1439(3) 0.7706(2) 0.6950(2) 0.0247(8) Uani 1 1 d . . . . .
H22 H 0.067235 0.759435 0.677104 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7248(3) 0.6485(2) 0.5208(2) 0.0228(8) Uani 1 1 d . . . . .
H11 H 0.775960 0.668276 0.556468 0.027 Uiso 1 1 calc R U . . .
C29 C 0.8703(3) 0.0277(2) 1.0779(2) 0.0242(8) Uani 1 1 d . . . . .
H29 H 0.798692 -0.002273 1.077931 0.029 Uiso 1 1 calc R U . . .
C37 C 1.2212(3) 0.2103(2) 0.7261(2) 0.0252(8) Uani 1 1 d . . . . .
H37 H 1.216129 0.183318 0.681126 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2943(3) 0.6203(2) 0.4525(2) 0.0211(8) Uani 1 1 d . . . . .
H17 H 0.309097 0.595423 0.406111 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8142(3) 0.8125(2) 0.7158(2) 0.0248(8) Uani 1 1 d . . . . .
H2 H 0.858329 0.793048 0.768483 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9560(3) -0.0055(2) 1.1458(2) 0.0276(9) Uani 1 1 d . . . . .
H28 H 0.941037 -0.057550 1.192478 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8961(3) 0.4156(2) 1.1152(2) 0.0241(8) Uani 1 1 d . . . . .
H47 H 0.946643 0.438682 1.148712 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2673(3) 0.8295(2) 0.7854(2) 0.0276(9) Uani 1 1 d . . . . .
H24 H 0.274401 0.858176 0.828874 0.033 Uiso 1 1 calc R U . . .
C42 C 1.3228(3) 0.3567(2) 0.9727(2) 0.0218(8) Uani 1 1 d . . . . .
H42 H 1.403127 0.350820 0.952140 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7775(3) 0.6084(2) 0.4601(2) 0.0266(8) Uani 1 1 d . . . . .
H12 H 0.862782 0.600816 0.455560 0.032 Uiso 1 1 calc R U . . .
C38 C 1.3347(3) 0.2245(2) 0.7557(2) 0.0263(8) Uani 1 1 d . . . . .
H38 H 1.406910 0.206265 0.730969 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8488(3) 0.8873(2) 0.6479(2) 0.0270(9) Uani 1 1 d . . . . .
H3 H 0.916738 0.918701 0.653542 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6391(3) 0.1444(2) 0.8417(2) 0.0252(8) Uani 1 1 d . . . . .
H33 H 0.571805 0.115674 0.830178 0.030 Uiso 1 1 calc R U . . .
C49 C 0.6967(3) 0.3830(2) 1.0776(2) 0.0272(9) Uani 1 1 d . . . . .
H49 H 0.611428 0.383871 1.085545 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1524(3) 0.8159(2) 0.7580(2) 0.0289(9) Uani 1 1 d . . . . .
H23 H 0.081397 0.837013 0.781710 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6687(3) 0.2282(2) 0.7850(2) 0.0266(9) Uani 1 1 d . . . . .
H34 H 0.622977 0.256104 0.734103 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7016(3) 0.5797(2) 0.4058(2) 0.0252(8) Uani 1 1 d . . . . .
H13 H 0.735559 0.554155 0.363331 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6328(3) 0.9546(2) 0.4013(2) 0.0293(9) Uani 1 1 d . . . . .
H7 H 0.710572 0.978022 0.393624 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4342(3) 0.9439(2) 0.3444(2) 0.0278(9) Uani 1 1 d . . . . .
H9 H 0.376396 0.960978 0.299161 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7693(3) 0.4173(2) 1.1289(2) 0.0264(9) Uani 1 1 d . . . . .
H48 H 0.733574 0.441245 1.171899 0.032 Uiso 1 1 calc R U . . .
C43 C 1.2980(3) 0.3915(2) 1.0440(2) 0.0250(8) Uani 1 1 d . . . . .
H43 H 1.362373 0.408625 1.071735 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5498(4) 0.9784(2) 0.3313(2) 0.0327(9) Uani 1 1 d . . . . .
H8 H 0.572161 1.017370 0.276100 0.039 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 N4 1.934(3) . ?
Cu1 N1 1.994(3) . ?
Cu1 N3 2.044(3) . ?
Cu1 N5 2.047(3) . ?
Cu1 N2 2.271(3) . ?
Cu2 N9 1.942(3) . ?
Cu2 N7 1.996(3) . ?
Cu2 N8 2.044(3) . ?
Cu2 N10 2.051(3) . ?
Cu2 N6 2.241(3) . ?
Cl4 O13 1.437(3) . ?
Cl4 O16 1.438(3) . ?
Cl4 O14 1.444(2) . ?
Cl4 O15 1.445(3) . ?
Cl3 O10 1.433(3) . ?
Cl3 O9 1.445(3) . ?
Cl3 O11 1.447(3) . ?
Cl3 O12 1.456(2) . ?
Cl2 O7 1.431(3) . ?
Cl2 O8 1.440(3) . ?
Cl2 O6 1.441(3) . ?
Cl2 O5 1.443(3) . ?
Cl1 O2 1.439(3) . ?
Cl1 O4 1.441(2) . ?
Cl1 O3 1.446(3) . ?
Cl1 O1 1.451(2) . ?
N8 C36 1.341(4) . ?
N8 C40 1.374(4) . ?
N1 C1 1.355(4) . ?
N1 C5 1.365(4) . ?
N7 C35 1.348(4) . ?
N7 C31 1.361(4) . ?
N5 C25 1.332(4) . ?
N5 C21 1.373(4) . ?
N4 C16 1.343(4) . ?
N4 C20 1.348(4) . ?
N6 C30 1.352(4) . ?
N6 C26 1.353(4) . ?
N10 C50 1.347(4) . ?
N10 C46 1.364(4) . ?
N3 C11 1.349(4) . ?
N3 C15 1.362(4) . ?
N9 C45 1.349(4) . ?
N9 C41 1.350(4) . ?
N2 C6 1.347(4) . ?
N2 C10 1.354(4) . ?
C41 C42 1.391(4) . ?
C41 C40 1.486(4) . ?
C5 C4 1.386(5) . ?
C5 C6 1.491(4) . ?
C20 C19 1.391(4) . ?
C20 C21 1.489(4) . ?
C45 C44 1.389(4) . ?
C45 C46 1.498(5) . ?
C16 C17 1.396(4) . ?
C16 C15 1.496(5) . ?
C40 C39 1.396(5) . ?
C31 C32 1.393(4) . ?
C31 C30 1.503(4) . ?
C30 C29 1.391(4) . ?
C35 C34 1.387(5) . ?
C35 H35 0.9300 . ?
C15 C14 1.391(4) . ?
C6 C7 1.388(5) . ?
C21 C22 1.386(5) . ?
C46 C47 1.386(5) . ?
C39 C38 1.386(5) . ?
C39 H39 0.9300 . ?
C19 C18 1.384(5) . ?
C19 H19 0.9300 . ?
C1 C2 1.377(5) . ?
C1 H1 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9300 . ?
C4 C3 1.392(5) . ?
C4 H4 0.9300 . ?
C18 C17 1.392(5) . ?
C18 H18 0.9300 . ?
C44 C43 1.404(5) . ?
C44 H44 0.9300 . ?
C50 C49 1.381(5) . ?
C50 H50 0.9300 . ?
C25 C24 1.399(5) . ?
C25 H25 0.9300 . ?
C14 C13 1.395(5) . ?
C14 H14 0.9300 . ?
C27 C28 1.385(5) . ?
C27 H27 0.9300 . ?
C10 C9 1.383(5) . ?
C10 H10 0.9300 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C29 C28 1.395(5) . ?
C29 H29 0.9300 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9300 . ?
C17 H17 0.9300 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C28 H28 0.9300 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9300 . ?
C24 C23 1.382(5) . ?
C24 H24 0.9300 . ?
C42 C43 1.398(5) . ?
C42 H42 0.9300 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C38 H38 0.9300 . ?
C3 H3 0.9300 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9300 . ?
C49 C48 1.383(5) . ?
C49 H49 0.9300 . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
C13 H13 0.9300 . ?
C7 C8 1.394(5) . ?
C7 H7 0.9300 . ?
C9 C8 1.380(5) . ?
C9 H9 0.9300 . ?
C48 H48 0.9300 . ?
C43 H43 0.9300 . ?
C8 H8 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
N4 Cu1 N1 169.52(11) . . ?
N4 Cu1 N3 80.48(11) . . ?
N1 Cu1 N3 96.81(11) . . ?
N4 Cu1 N5 80.27(11) . . ?
N1 Cu1 N5 103.63(11) . . ?
N3 Cu1 N5 158.93(11) . . ?
N4 Cu1 N2 91.77(11) . . ?
N1 Cu1 N2 78.23(10) . . ?
N3 Cu1 N2 93.42(11) . . ?
N5 Cu1 N2 95.65(11) . . ?
N9 Cu2 N7 173.35(11) . . ?
N9 Cu2 N8 80.11(11) . . ?
N7 Cu2 N8 103.09(11) . . ?
N9 Cu2 N10 80.36(11) . . ?
N7 Cu2 N10 97.19(11) . . ?
N8 Cu2 N10 158.87(11) . . ?
N9 Cu2 N6 95.49(10) . . ?
N7 Cu2 N6 78.51(10) . . ?
N8 Cu2 N6 94.94(10) . . ?
N10 Cu2 N6 94.87(10) . . ?
O13 Cl4 O16 109.94(18) . . ?
O13 Cl4 O14 109.47(16) . . ?
O16 Cl4 O14 109.13(16) . . ?
O13 Cl4 O15 108.71(17) . . ?
O16 Cl4 O15 109.33(16) . . ?
O14 Cl4 O15 110.24(16) . . ?
O10 Cl3 O9 110.27(17) . . ?
O10 Cl3 O11 110.32(17) . . ?
O9 Cl3 O11 109.80(15) . . ?
O10 Cl3 O12 109.37(17) . . ?
O9 Cl3 O12 108.21(15) . . ?
O11 Cl3 O12 108.83(15) . . ?
O7 Cl2 O8 110.44(18) . . ?
O7 Cl2 O6 110.88(17) . . ?
O8 Cl2 O6 109.32(15) . . ?
O7 Cl2 O5 108.20(16) . . ?
O8 Cl2 O5 109.16(17) . . ?
O6 Cl2 O5 108.80(17) . . ?
O2 Cl1 O4 109.39(17) . . ?
O2 Cl1 O3 109.80(17) . . ?
O4 Cl1 O3 109.43(15) . . ?
O2 Cl1 O1 109.16(16) . . ?
O4 Cl1 O1 110.31(15) . . ?
O3 Cl1 O1 108.73(16) . . ?
C36 N8 C40 118.5(3) . . ?
C36 N8 Cu2 127.6(2) . . ?
C40 N8 Cu2 113.1(2) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Cu1 124.4(2) . . ?
C5 N1 Cu1 116.6(2) . . ?
C35 N7 C31 118.8(3) . . ?
C35 N7 Cu2 123.8(2) . . ?
C31 N7 Cu2 117.3(2) . . ?
C25 N5 C21 119.1(3) . . ?
C25 N5 Cu1 127.7(2) . . ?
C21 N5 Cu1 112.8(2) . . ?
C16 N4 C20 121.1(3) . . ?
C16 N4 Cu1 118.4(2) . . ?
C20 N4 Cu1 119.3(2) . . ?
C30 N6 C26 118.8(3) . . ?
C30 N6 Cu2 109.8(2) . . ?
C26 N6 Cu2 129.7(2) . . ?
C50 N10 C46 118.0(3) . . ?
C50 N10 Cu2 128.8(2) . . ?
C46 N10 Cu2 113.2(2) . . ?
C11 N3 C15 118.9(3) . . ?
C11 N3 Cu1 128.2(2) . . ?
C15 N3 Cu1 112.7(2) . . ?
C45 N9 C41 121.5(3) . . ?
C45 N9 Cu2 119.0(2) . . ?
C41 N9 Cu2 118.9(2) . . ?
C6 N2 C10 118.9(3) . . ?
C6 N2 Cu1 107.2(2) . . ?
C10 N2 Cu1 129.1(2) . . ?
N9 C41 C42 120.8(3) . . ?
N9 C41 C40 112.2(3) . . ?
C42 C41 C40 126.9(3) . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 123.1(3) . . ?
N4 C20 C19 121.1(3) . . ?
N4 C20 C21 111.9(3) . . ?
C19 C20 C21 126.9(3) . . ?
N9 C45 C44 120.6(3) . . ?
N9 C45 C46 111.9(3) . . ?
C44 C45 C46 127.4(3) . . ?
N4 C16 C17 120.7(3) . . ?
N4 C16 C15 112.2(3) . . ?
C17 C16 C15 127.1(3) . . ?
N8 C40 C39 121.6(3) . . ?
N8 C40 C41 114.4(3) . . ?
C39 C40 C41 124.0(3) . . ?
N7 C31 C32 120.9(3) . . ?
N7 C31 C30 116.5(3) . . ?
C32 C31 C30 122.6(3) . . ?
N6 C30 C29 121.9(3) . . ?
N6 C30 C31 114.9(3) . . ?
C29 C30 C31 123.2(3) . . ?
N7 C35 C34 122.8(3) . . ?
N7 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 C16 114.7(3) . . ?
C14 C15 C16 123.6(3) . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 115.3(3) . . ?
C7 C6 C5 123.3(3) . . ?
N5 C21 C22 121.5(3) . . ?
N5 C21 C20 114.8(3) . . ?
C22 C21 C20 123.7(3) . . ?
N10 C46 C47 122.1(3) . . ?
N10 C46 C45 114.9(3) . . ?
C47 C46 C45 123.0(3) . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N8 C36 C37 122.7(3) . . ?
N8 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
N6 C26 C27 122.7(3) . . ?
N6 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C45 C44 C43 118.5(3) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
N10 C50 C49 122.6(3) . . ?
N10 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
N5 C25 C24 121.9(3) . . ?
N5 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C26 C27 C28 118.3(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N3 C11 C12 122.1(3) . . ?
N3 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C36 C37 C38 118.6(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C46 C47 C48 118.9(3) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C41 C42 C43 118.4(3) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C33 C34 C35 118.5(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 N9 C41 C42 -1.3(5) . . . . ?
Cu2 N9 C41 C42 -173.3(2) . . . . ?
C45 N9 C41 C40 177.6(3) . . . . ?
Cu2 N9 C41 C40 5.7(3) . . . . ?
C1 N1 C5 C4 1.1(4) . . . . ?
Cu1 N1 C5 C4 -176.2(2) . . . . ?
C1 N1 C5 C6 -177.8(3) . . . . ?
Cu1 N1 C5 C6 4.9(3) . . . . ?
C16 N4 C20 C19 2.3(5) . . . . ?
Cu1 N4 C20 C19 169.7(2) . . . . ?
C16 N4 C20 C21 -174.8(3) . . . . ?
Cu1 N4 C20 C21 -7.5(3) . . . . ?
C41 N9 C45 C44 0.8(5) . . . . ?
Cu2 N9 C45 C44 172.7(2) . . . . ?
C41 N9 C45 C46 -180.0(3) . . . . ?
Cu2 N9 C45 C46 -8.0(3) . . . . ?
C20 N4 C16 C17 -1.2(5) . . . . ?
Cu1 N4 C16 C17 -168.7(2) . . . . ?
C20 N4 C16 C15 179.0(3) . . . . ?
Cu1 N4 C16 C15 11.5(3) . . . . ?
C36 N8 C40 C39 -2.1(5) . . . . ?
Cu2 N8 C40 C39 168.2(2) . . . . ?
C36 N8 C40 C41 179.9(3) . . . . ?
Cu2 N8 C40 C41 -9.8(3) . . . . ?
N9 C41 C40 N8 3.1(4) . . . . ?
C42 C41 C40 N8 -178.0(3) . . . . ?
N9 C41 C40 C39 -174.8(3) . . . . ?
C42 C41 C40 C39 4.1(5) . . . . ?
C35 N7 C31 C32 -0.9(5) . . . . ?
Cu2 N7 C31 C32 175.2(2) . . . . ?
C35 N7 C31 C30 178.3(3) . . . . ?
Cu2 N7 C31 C30 -5.6(4) . . . . ?
C26 N6 C30 C29 2.2(5) . . . . ?
Cu2 N6 C30 C29 -164.2(3) . . . . ?
C26 N6 C30 C31 -176.9(3) . . . . ?
Cu2 N6 C30 C31 16.7(3) . . . . ?
N7 C31 C30 N6 -8.9(4) . . . . ?
C32 C31 C30 N6 170.3(3) . . . . ?
N7 C31 C30 C29 172.1(3) . . . . ?
C32 C31 C30 C29 -8.7(5) . . . . ?
C31 N7 C35 C34 -0.3(5) . . . . ?
Cu2 N7 C35 C34 -176.1(3) . . . . ?
C11 N3 C15 C14 -1.8(5) . . . . ?
Cu1 N3 C15 C14 174.2(2) . . . . ?
C11 N3 C15 C16 177.6(3) . . . . ?
Cu1 N3 C15 C16 -6.3(3) . . . . ?
N4 C16 C15 N3 -2.8(4) . . . . ?
C17 C16 C15 N3 177.5(3) . . . . ?
N4 C16 C15 C14 176.7(3) . . . . ?
C17 C16 C15 C14 -3.1(5) . . . . ?
C10 N2 C6 C7 -2.7(5) . . . . ?
Cu1 N2 C6 C7 154.7(3) . . . . ?
C10 N2 C6 C5 177.3(3) . . . . ?
Cu1 N2 C6 C5 -25.3(3) . . . . ?
N1 C5 C6 N2 16.1(4) . . . . ?
C4 C5 C6 N2 -162.8(3) . . . . ?
N1 C5 C6 C7 -163.9(3) . . . . ?
C4 C5 C6 C7 17.2(5) . . . . ?
C25 N5 C21 C22 2.0(5) . . . . ?
Cu1 N5 C21 C22 -171.2(3) . . . . ?
C25 N5 C21 C20 -179.8(3) . . . . ?
Cu1 N5 C21 C20 7.0(3) . . . . ?
N4 C20 C21 N5 -0.2(4) . . . . ?
C19 C20 C21 N5 -177.2(3) . . . . ?
N4 C20 C21 C22 177.9(3) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C50 N10 C46 C47 0.1(5) . . . . ?
Cu2 N10 C46 C47 -178.3(2) . . . . ?
C50 N10 C46 C45 -179.7(3) . . . . ?
Cu2 N10 C46 C45 1.9(3) . . . . ?
N9 C45 C46 N10 3.6(4) . . . . ?
C44 C45 C46 N10 -177.2(3) . . . . ?
N9 C45 C46 C47 -176.2(3) . . . . ?
C44 C45 C46 C47 3.0(5) . . . . ?
N8 C40 C39 C38 -0.3(5) . . . . ?
C41 C40 C39 C38 177.5(3) . . . . ?
N4 C20 C19 C18 -2.3(5) . . . . ?
C21 C20 C19 C18 174.4(3) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
Cu1 N1 C1 C2 176.7(3) . . . . ?
C40 N8 C36 C37 3.3(5) . . . . ?
Cu2 N8 C36 C37 -165.5(2) . . . . ?
C30 N6 C26 C27 -1.9(5) . . . . ?
Cu2 N6 C26 C27 161.3(2) . . . . ?
N7 C31 C32 C33 0.8(5) . . . . ?
C30 C31 C32 C33 -178.3(3) . . . . ?
N1 C5 C4 C3 -0.9(5) . . . . ?
C6 C5 C4 C3 178.0(3) . . . . ?
C20 C19 C18 C17 1.2(5) . . . . ?
N9 C45 C44 C43 -0.1(5) . . . . ?
C46 C45 C44 C43 -179.2(3) . . . . ?
C46 N10 C50 C49 0.0(5) . . . . ?
Cu2 N10 C50 C49 178.1(2) . . . . ?
C21 N5 C25 C24 -1.7(5) . . . . ?
Cu1 N5 C25 C24 170.3(3) . . . . ?
N3 C15 C14 C13 0.7(5) . . . . ?
C16 C15 C14 C13 -178.7(3) . . . . ?
N6 C26 C27 C28 0.0(5) . . . . ?
C6 N2 C10 C9 0.9(5) . . . . ?
Cu1 N2 C10 C9 -151.0(3) . . . . ?
N5 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C23 -178.3(3) . . . . ?
C15 N3 C11 C12 1.1(5) . . . . ?
Cu1 N3 C11 C12 -174.3(2) . . . . ?
N6 C30 C29 C28 -0.5(5) . . . . ?
C31 C30 C29 C28 178.5(3) . . . . ?
N8 C36 C37 C38 -1.9(5) . . . . ?
C19 C18 C17 C16 -0.2(5) . . . . ?
N4 C16 C17 C18 0.2(5) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C30 C29 C28 C27 -1.4(5) . . . . ?
N10 C46 C47 C48 0.1(5) . . . . ?
C45 C46 C47 C48 179.9(3) . . . . ?
N5 C25 C24 C23 -0.2(5) . . . . ?
N9 C41 C42 C43 1.1(5) . . . . ?
C40 C41 C42 C43 -177.7(3) . . . . ?
N3 C11 C12 C13 0.8(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C40 C39 C38 C37 1.7(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
N10 C50 C49 C48 -0.2(5) . . . . ?
C25 C24 C23 C22 2.0(5) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C32 C33 C34 C35 -1.5(5) . . . . ?
N7 C35 C34 C33 1.5(5) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C15 C14 C13 C12 1.1(5) . . . . ?
N2 C6 C7 C8 1.8(5) . . . . ?
C5 C6 C7 C8 -178.2(3) . . . . ?
N2 C10 C9 C8 1.8(5) . . . . ?
C50 C49 C48 C47 0.4(5) . . . . ?
C46 C47 C48 C49 -0.3(5) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
C45 C44 C43 C42 0.0(5) . . . . ?
C10 C9 C8 C7 -2.6(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.080



