# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2024509'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cu2 N10 O4 Zn'
_chemical_formula_weight         913.28

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'
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'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.0469(4)
_cell_length_b                   10.1507(2)
_cell_length_c                   16.1021(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.5470(10)
_cell_angle_gamma                90
_cell_volume                     4024.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    31672
_cell_measurement_theta_min      2.170
_cell_measurement_theta_max      27.021

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.692
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31671
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         27.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4377
_reflns_number_gt                3536
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0839P)²+3.2483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4377
_refine_ls_number_parameters     265
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_restrained_S_all      1.433
_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
C1 C 0.45609(17) 0.4892(4) 0.3821(2) 0.0448(9) Uani 1 1 d . . . A 3
C2 C 0.41056(18) 0.4126(5) 0.3871(3) 0.0547(11) Uani 1 1 d . . . A 3
H2 H 0.4054 0.3331 0.3580 0.066 Uiso 1 1 calc R U . A 3
C3 C 0.3733(2) 0.4533(6) 0.4344(3) 0.0678(14) Uani 1 1 d . . . A 3
H3 H 0.3432 0.4009 0.4372 0.081 Uiso 1 1 calc R U . A 3
C4 C 0.3799(2) 0.5717(7) 0.4780(3) 0.0744(16) Uani 1 1 d . . . A 3
H4 H 0.3546 0.5982 0.5104 0.089 Uiso 1 1 calc R U . A 3
C5 C 0.4231(2) 0.6481(6) 0.4732(3) 0.0679(14) Uani 1 1 d . . . A 3
H5 H 0.4272 0.7278 0.5021 0.081 Uiso 1 1 calc R U . A 3
C6 C 0.46231(18) 0.6101(4) 0.4254(2) 0.0498(10) Uani 1 1 d . . . A 3
C7 C 0.5050(2) 0.7007(4) 0.4199(3) 0.0531(11) Uani 1 1 d . . . A 3
H7 H 0.5033 0.7820 0.4458 0.064 Uiso 1 1 calc R U . A 3
C8 C 0.5825(2) 0.7923(5) 0.3742(3) 0.0695(14) Uani 1 1 d . . . A 3
H8A H 0.6162 0.7821 0.4143 0.083 Uiso 1 1 calc R U . A 3
H8B H 0.5659 0.8748 0.3860 0.083 Uiso 1 1 calc R U . A 3
C9 C 0.5939(2) 0.7936(5) 0.2851(3) 0.0706(15) Uani 1 1 d . . . A 3
H9A H 0.5609 0.7705 0.2463 0.085 Uiso 1 1 calc R U . A 3
H9B H 0.6039 0.8824 0.2716 0.085 Uiso 1 1 calc R U . A 3
C10 C 0.6377(2) 0.7022(5) 0.2717(3) 0.0660(13) Uani 1 1 d . . . A 3
H10A H 0.6381 0.6971 0.2116 0.079 Uiso 1 1 calc R U . A 3
H10B H 0.6724 0.7385 0.2990 0.079 Uiso 1 1 calc R U . A 3
C11 C 0.6717(2) 0.4885(5) 0.3037(3) 0.0562(11) Uani 1 1 d . U . A 3
C12 C 0.7226(3) 0.5257(8) 0.2686(5) 0.093(2) Uani 1 1 d . . . A 3
H12A H 0.7414 0.5956 0.3019 0.140 Uiso 1 1 calc R U . A 3
H12B H 0.7122 0.5543 0.2111 0.140 Uiso 1 1 calc R U . A 3
H12C H 0.7460 0.4503 0.2709 0.140 Uiso 1 1 calc R U . A 3
C13 C 0.67093(16) 0.3514(5) 0.3346(2) 0.0482(9) Uani 1 1 d . . . A 3
C14 C 0.72101(19) 0.2880(6) 0.3699(3) 0.0654(13) Uani 1 1 d . . . A 3
H14 H 0.7534 0.3342 0.3734 0.079 Uiso 1 1 calc R U . A 3
C15 C 0.7222(2) 0.1608(6) 0.3985(4) 0.0763(16) Uani 1 1 d . . . A 3
H15 H 0.7550 0.1215 0.4224 0.092 Uiso 1 1 calc R U . A 3
C16 C 0.6730(2) 0.0903(5) 0.3913(4) 0.0743(15) Uani 1 1 d . . . A 3
H16 H 0.6734 0.0037 0.4102 0.089 Uiso 1 1 calc R U . A 3
C17 C 0.62475(19) 0.1483(5) 0.3569(3) 0.0563(11) Uani 1 1 d . . . A 3
H17 H 0.5928 0.0997 0.3507 0.068 Uiso 1 1 calc R U . A 3
C18 C 0.62300(16) 0.2789(4) 0.3310(2) 0.0419(8) Uani 1 1 d . . . A 3
C19 C 0.5452(2) 0.0815(5) 0.1272(3) 0.0648(12) Uani 1 1 d . . . A 3
Cu1 Cu 0.56237(2) 0.51440(5) 0.33407(3) 0.04175(19) Uani 1 1 d . . . A 3
N1 N 0.54564(16) 0.6814(3) 0.3826(2) 0.0532(9) Uani 1 1 d . . . A 3
N2 N 0.63251(15) 0.5682(4) 0.3040(2) 0.0476(8) Uani 1 1 d . U . A 3
N3 N 0.51971(17) 0.1370(4) 0.1665(3) 0.0664(11) Uani 1 1 d . . . A 3
N4 N 0.5687(3) 0.0132(6) 0.0787(4) 0.115(2) Uani 1 1 d D . . A 3
O1 O 0.49098(11) 0.4494(3) 0.33504(19) 0.0504(7) Uani 1 1 d . . . A 3
O2 O 0.57486(11) 0.3357(3) 0.30451(18) 0.0440(6) Uani 1 1 d . . . A 3
Zn1 Zn 0.5000 0.26942(6) 0.2500 0.0447(2) Uani 1 2 d S T P A 3
C20A C 0.6262(14) 0.027(3) 0.086(2) 0.137(13) Uiso 0.5 1 d . . P B 1
N5A N 0.6647(6) 0.0706(17) 0.0719(10) 0.115(4) Uiso 0.5 1 d . . P B 1
C20B C 0.6178(8) 0.046(3) 0.0777(18) 0.056(7) Uiso 0.25 1 d D . P C 2
N5B N 0.646(2) 0.143(6) 0.068(8) 0.42(6) Uiso 0.25 1 d D . P C 2
N5C N 0.6588(10) -0.045(2) 0.1016(14) 0.086(6) Uiso 0.25 1 d . . P A 3
C20C C 0.6116(9) -0.018(2) 0.0920(12) 0.048(4) Uiso 0.25 1 d . . P A 3


_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
C1 O1 1.321(5) . ?
C1 C2 1.395(6) . ?
C1 C6 1.406(6) . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.425(7) . ?
C7 N1 1.288(6) . ?
C7 H7 0.9300 . ?
C8 N1 1.478(6) . ?
C8 C9 1.513(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.483(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.470(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.273(6) . ?
C11 C13 1.480(7) . ?
C11 C12 1.532(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.400(6) . ?
C13 C14 1.431(6) . ?
C14 C15 1.369(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9300 . ?
C18 O2 1.334(5) . ?
C19 N3 1.128(6) . ?
C19 N4 1.268(8) . ?
Cu1 O1 1.909(3) . ?
Cu1 O2 1.916(3) . ?
Cu1 N1 1.944(4) . ?
Cu1 N2 1.983(4) . ?
N3 Zn1 2.026(4) . ?
N4 C20C 1.10(2) . ?
O1 Zn1 2.319(3) . ?
O2 Zn1 2.034(3) . ?
Zn1 N3 2.026(4) 2_655 ?
Zn1 O2 2.034(3) 2_655 ?
Zn1 O1 2.319(3) 2_655 ?
C20A N5A 1.12(3) . ?
C20B N5B 1.234(19) . ?
N5C C20C 1.20(3) . ?

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 C1 C2 119.7(4) . . ?
O1 C1 C6 121.8(4) . . ?
C2 C1 C6 118.4(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.1(5) . . ?
C1 C6 C7 123.2(4) . . ?
C5 C6 C7 117.6(4) . . ?
N1 C7 C6 126.7(4) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N1 C8 C9 108.9(4) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 113.9(4) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C9 114.3(4) . . ?
N2 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C13 122.7(4) . . ?
N2 C11 C12 122.6(5) . . ?
C13 C11 C12 114.7(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.6(4) . . ?
C18 C13 C11 123.0(4) . . ?
C14 C13 C11 119.5(4) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O2 C18 C17 119.0(4) . . ?
O2 C18 C13 120.3(4) . . ?
C17 C18 C13 120.6(4) . . ?
N3 C19 N4 173.4(7) . . ?
O1 Cu1 O2 82.55(12) . . ?
O1 Cu1 N1 91.54(15) . . ?
O2 Cu1 N1 169.27(15) . . ?
O1 Cu1 N2 166.06(13) . . ?
O2 Cu1 N2 90.47(14) . . ?
N1 Cu1 N2 97.12(16) . . ?
C7 N1 C8 119.2(4) . . ?
C7 N1 Cu1 124.5(3) . . ?
C8 N1 Cu1 116.3(3) . . ?
C11 N2 C10 117.9(4) . . ?
C11 N2 Cu1 123.0(3) . . ?
C10 N2 Cu1 118.8(3) . . ?
C19 N3 Zn1 159.3(4) . . ?
C20C N4 C19 125.7(12) . . ?
C1 O1 Cu1 128.2(3) . . ?
C1 O1 Zn1 136.6(3) . . ?
Cu1 O1 Zn1 94.30(11) . . ?
C18 O2 Cu1 120.6(2) . . ?
C18 O2 Zn1 134.7(2) . . ?
Cu1 O2 Zn1 103.94(12) . . ?
N3 Zn1 N3 96.8(3) . 2_655 ?
N3 Zn1 O2 100.87(14) . . ?
N3 Zn1 O2 104.50(15) 2_655 . ?
N3 Zn1 O2 104.50(15) . 2_655 ?
N3 Zn1 O2 100.87(14) 2_655 2_655 ?
O2 Zn1 O2 141.38(15) . 2_655 ?
N3 Zn1 O1 167.67(15) . . ?
N3 Zn1 O1 93.95(15) 2_655 . ?
O2 Zn1 O1 70.51(10) . . ?
O2 Zn1 O1 79.20(11) 2_655 . ?
N3 Zn1 O1 93.95(15) . 2_655 ?
N3 Zn1 O1 167.67(15) 2_655 2_655 ?
O2 Zn1 O1 79.20(11) . 2_655 ?
O2 Zn1 O1 70.51(10) 2_655 2_655 ?
O1 Zn1 O1 76.03(16) . 2_655 ?
N4 C20C N5C 175(3) . . ?

_refine_diff_density_max         1.896
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2024512'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H38 Cd Cl Cu2 N5 O9 S'
_chemical_formula_weight         1003.74

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.3683(16)
_cell_length_b                   10.4046(7)
_cell_length_c                   15.3557(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.108(4)
_cell_angle_gamma                90
_cell_volume                     4042.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21088
_cell_measurement_theta_min      1.610
_cell_measurement_theta_max      24.500

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.740
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21088
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        24.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             6381
_reflns_number_gt                5645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.909
_reflns_Friedel_fraction_full    0.909

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+9.4277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6381
_refine_ls_number_parameters     546
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.141
_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
C1 C 1.0259(5) -0.0033(11) -0.1117(7) 0.036(3) Uani 1 1 d . . . A 4
C2 C 1.0757(6) 0.0518(13) -0.1249(7) 0.049(3) Uani 1 1 d . . . A 4
H2 H 1.083639 0.133644 -0.103338 0.059 Uiso 1 1 calc R U . A 4
C3 C 1.1119(6) -0.0132(16) -0.1684(8) 0.058(4) Uani 1 1 d . . . A 4
H3 H 1.143800 0.026598 -0.177798 0.069 Uiso 1 1 calc R U . A 4
C4 C 1.1030(6) -0.1363(16) -0.1994(9) 0.060(4) Uani 1 1 d . . . A 4
H4 H 1.128691 -0.180051 -0.227951 0.072 Uiso 1 1 calc R U . A 4
C5 C 1.0557(7) -0.1918(15) -0.1871(9) 0.060(4) Uani 1 1 d . . . A 4
H5 H 1.049095 -0.274498 -0.208177 0.073 Uiso 1 1 calc R U . A 4
C6 C 1.0159(5) -0.1275(12) -0.1430(7) 0.045(3) Uani 1 1 d . . . A 4
C7 C 0.9695(6) -0.1965(12) -0.1300(9) 0.052(4) Uani 1 1 d . . . A 4
H7 H 0.968293 -0.280551 -0.150544 0.062 Uiso 1 1 calc R U . A 4
C8 C 0.8862(7) -0.2513(13) -0.0785(10) 0.053(4) Uani 1 1 d . . . A 4
H8A H 0.899145 -0.338118 -0.085206 0.064 Uiso 1 1 calc R U . A 4
H8B H 0.856529 -0.238011 -0.121077 0.064 Uiso 1 1 calc R U . A 4
C9 C 0.8684(7) -0.2332(15) 0.0131(10) 0.064(4) Uani 1 1 d . . . A 4
H9A H 0.852877 -0.312979 0.031709 0.077 Uiso 1 1 calc R U . A 4
H9B H 0.899142 -0.215613 0.052433 0.077 Uiso 1 1 calc R U . A 4
C10 C 0.8297(7) -0.1287(16) 0.0209(9) 0.066(4) Uani 1 1 d . . . A 4
H10A H 0.826336 -0.110794 0.082262 0.079 Uiso 1 1 calc R U . A 4
H10B H 0.795423 -0.157132 -0.004064 0.079 Uiso 1 1 calc R U . A 4
C11 C 0.8090(6) 0.0825(15) -0.0307(9) 0.053(3) Uani 1 1 d . . . A 4
C12 C 0.7560(8) 0.069(2) 0.0110(13) 0.091(6) Uani 1 1 d . . . A 4
H12A H 0.762190 0.036770 0.069556 0.136 Uiso 1 1 calc R U . A 4
H12B H 0.733749 0.009526 -0.022610 0.136 Uiso 1 1 calc R U . A 4
H12C H 0.738932 0.150896 0.012269 0.136 Uiso 1 1 calc R U . A 4
C13 C 0.8164(6) 0.2044(14) -0.0761(8) 0.050(3) Uani 1 1 d . . . A 4
C14 C 0.7739(9) 0.2702(17) -0.1180(14) 0.074(6) Uani 1 1 d . . . A 4
H14 H 0.740433 0.233624 -0.118998 0.089 Uiso 1 1 calc R U . A 4
C15 C 0.7797(9) 0.3866(19) -0.1578(14) 0.085(6) Uani 1 1 d . . . A 4
H15 H 0.750381 0.427857 -0.184635 0.102 Uiso 1 1 calc R U . A 4
C16 C 0.8276(8) 0.4416(17) -0.1581(13) 0.076(5) Uani 1 1 d . . . A 4
H16 H 0.831505 0.521987 -0.183349 0.092 Uiso 1 1 calc R U . A 4
C17 C 0.8706(7) 0.3774(13) -0.1208(9) 0.059(4) Uani 1 1 d . . . A 4
H17 H 0.903745 0.415102 -0.123177 0.071 Uiso 1 1 calc R U . A 4
C18 C 0.8675(6) 0.2602(13) -0.0801(9) 0.045(4) Uani 1 1 d . . . A 4
C19 C 0.9428(6) 0.0821(12) 0.1589(7) 0.044(3) Uani 1 1 d . . . A 4
C20 C 0.8993(6) 0.1601(15) 0.1637(9) 0.059(4) Uani 1 1 d . . . A 4
H20 H 0.899105 0.240363 0.137049 0.071 Uiso 1 1 calc R U . A 4
C21 C 0.8553(7) 0.1217(19) 0.2078(8) 0.071(5) Uani 1 1 d . . . A 4
H21 H 0.826680 0.176885 0.211440 0.085 Uiso 1 1 calc R U . A 4
C22 C 0.8548(8) 0.006(2) 0.2444(9) 0.075(5) Uani 1 1 d . . . A 4
H22 H 0.825563 -0.019753 0.273426 0.090 Uiso 1 1 calc R U . A 4
C23 C 0.8958(8) -0.0754(17) 0.2399(8) 0.066(5) Uani 1 1 d . . . A 4
H23 H 0.894008 -0.156569 0.264851 0.079 Uiso 1 1 calc R U . A 4
C24 C 0.9427(6) -0.0394(13) 0.1974(7) 0.051(3) Uani 1 1 d . . . A 4
C25 C 0.9828(7) -0.1305(13) 0.1942(8) 0.054(4) Uani 1 1 d . . . A 4
H25 H 0.976621 -0.209460 0.220043 0.065 Uiso 1 1 calc R U . A 4
C26 C 1.0642(7) -0.2279(12) 0.1593(10) 0.060(4) Uani 1 1 d . . . A 4
H26A H 1.046495 -0.306377 0.174968 0.072 Uiso 1 1 calc R U . A 4
H26B H 1.093866 -0.213549 0.201608 0.072 Uiso 1 1 calc R U . A 4
C27 C 1.0837(10) -0.2405(14) 0.0680(11) 0.074(6) Uani 1 1 d . . . A 4
H27A H 1.093021 -0.329407 0.057826 0.089 Uiso 1 1 calc R U . A 4
H27B H 1.055337 -0.217210 0.025127 0.089 Uiso 1 1 calc R U . A 4
C28 C 1.1287(8) -0.1604(15) 0.0565(10) 0.073(5) Uani 1 1 d . . . A 4
H28A H 1.136485 -0.164131 -0.004369 0.087 Uiso 1 1 calc R U . A 4
H28B H 1.158803 -0.195981 0.090748 0.087 Uiso 1 1 calc R U . A 4
C29 C 1.1636(7) 0.0532(16) 0.0815(8) 0.056(4) Uani 1 1 d . . . A 4
C30 C 1.2190(8) 0.0066(19) 0.0580(13) 0.092(7) Uani 1 1 d . . . A 4
H30A H 1.215145 -0.049096 0.008086 0.139 Uiso 1 1 calc R U . A 4
H30B H 1.235773 -0.039312 0.106564 0.139 Uiso 1 1 calc R U . A 4
H30C H 1.240170 0.079477 0.044702 0.139 Uiso 1 1 calc R U . A 4
C31 C 1.1605(6) 0.1876(15) 0.1067(8) 0.047(3) Uani 1 1 d . . . A 4
C32 C 1.2047(8) 0.2485(19) 0.1457(12) 0.065(5) Uani 1 1 d . . . A 4
H32 H 1.236959 0.205482 0.150712 0.079 Uiso 1 1 calc R U . A 4
C33 C 1.2014(8) 0.3739(19) 0.1776(11) 0.074(5) Uani 1 1 d . . . A 4
H33 H 1.230320 0.410268 0.209025 0.088 Uiso 1 1 calc R U . A 4
C34 C 1.1567(8) 0.4421(16) 0.1632(11) 0.066(5) Uani 1 1 d . . . A 4
H34 H 1.155691 0.526926 0.182109 0.080 Uiso 1 1 calc R U . A 4
C35 C 1.1113(6) 0.3870(13) 0.1197(9) 0.049(3) Uani 1 1 d . . . A 4
H35 H 1.080660 0.435010 0.108269 0.059 Uiso 1 1 calc R U . A 4
C36 C 1.1137(6) 0.2581(11) 0.0944(8) 0.038(3) Uani 1 1 d . . . A 4
C37 C 0.9692(7) 0.4846(13) 0.1657(11) 0.060(4) Uani 1 1 d . . . A 4
Cd1 Cd 0.98970(4) 0.27024(7) 0.00393(4) 0.0387(2) Uani 1 1 d . . . A 4
Cu1 Cu 0.91723(6) 0.01757(13) -0.06086(8) 0.0398(4) Uani 1 1 d . . . A 4
Cu2 Cu 1.05162(6) 0.04038(13) 0.10730(8) 0.0423(4) Uani 1 1 d . . . A 4
N1 N 0.9286(5) -0.1577(10) -0.0934(7) 0.047(3) Uani 1 1 d . . . A 4
N2 N 0.8445(5) -0.0074(11) -0.0237(6) 0.047(3) Uani 1 1 d . . . A 4
N3 N 1.0271(6) -0.1184(10) 0.1599(7) 0.054(3) Uani 1 1 d . . . A 4
N4 N 1.1230(6) -0.0233(11) 0.0812(7) 0.053(3) Uani 1 1 d . . . A 4
N5 N 0.9766(10) 0.4873(15) 0.2420(11) 0.115(7) Uani 1 1 d . . . A 4
O1 O 0.9906(4) 0.0597(8) -0.0691(6) 0.046(2) Uani 1 1 d . . . A 4
O2 O 0.9100(4) 0.2003(8) -0.0470(6) 0.042(2) Uani 1 1 d . . . A 4
O3 O 0.9840(4) 0.1230(8) 0.1169(5) 0.048(2) Uani 1 1 d . . . A 4
O4 O 1.0688(4) 0.2015(8) 0.0579(6) 0.043(2) Uani 1 1 d . . . A 4
O5 O 1.0221(6) 0.3717(11) -0.1153(7) 0.083(4) Uani 1 1 d . . . A 4
H5A H 1.055768 0.410740 -0.103978 0.124 Uiso 1 1 d R U . A 4
H5B H 1.002177 0.444701 -0.135069 0.124 Uiso 1 1 d R U . A 4
S1 S 0.9615(3) 0.4914(4) 0.0619(3) 0.0871(16) Uani 1 1 d . . . A 4
Cl1 Cl 0.2224(2) 0.2664(4) 0.8138(4) 0.0855(14) Uani 1 1 d . U . B 4
O6 O 0.2508(15) 0.385(3) 0.826(2) 0.115(13) Uani 0.62(4) 1 d D U P C 1
O7 O 0.1704(11) 0.286(3) 0.788(3) 0.163(16) Uani 0.62(4) 1 d D U P C 1
O8 O 0.2286(16) 0.195(2) 0.8912(16) 0.123(12) Uani 0.62(4) 1 d D U P C 1
O9 O 0.244(2) 0.188(4) 0.744(2) 0.154(14) Uani 0.62(4) 1 d D U P C 1
O6A O 0.183(2) 0.259(6) 0.863(4) 0.15(2) Uani 0.38(4) 1 d D U P C 2
O7A O 0.208(2) 0.245(5) 0.734(3) 0.131(18) Uani 0.38(4) 1 d D U P C 2
O8A O 0.261(2) 0.194(4) 0.841(4) 0.133(19) Uani 0.38(4) 1 d D U P C 2
O9A O 0.238(2) 0.395(4) 0.820(4) 0.12(2) Uani 0.38(4) 1 d D U P C 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
C1 O1 1.321(15) . ?
C1 C6 1.394(17) . ?
C1 C2 1.414(19) . ?
C2 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(2) . ?
C7 N1 1.279(18) . ?
C7 H7 0.9300 . ?
C8 N1 1.481(18) . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.48(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.497(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.298(19) . ?
C11 C13 1.47(2) . ?
C11 C12 1.54(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.39(2) . ?
C13 C18 1.43(2) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.34(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.317(18) . ?
C19 O3 1.336(15) . ?
C19 C20 1.37(2) . ?
C19 C24 1.396(17) . ?
C20 C21 1.41(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.33(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.45(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.39(2) . ?
C25 N3 1.281(19) . ?
C25 H25 0.9300 . ?
C26 N3 1.478(18) . ?
C26 C27 1.53(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.43(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.486(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.30(2) . ?
C29 C31 1.45(2) . ?
C29 C30 1.55(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.39(2) . ?
C31 C36 1.40(2) . ?
C32 C33 1.40(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(18) . ?
C35 H35 0.9300 . ?
C36 O4 1.366(17) . ?
C37 N5 1.17(2) . ?
C37 S1 1.595(17) . ?
Cd1 O4 2.234(10) . ?
Cd1 O2 2.236(9) . ?
Cd1 O5 2.315(10) . ?
Cd1 O3 2.327(8) . ?
Cd1 O1 2.462(7) . ?
Cd1 S1 2.586(5) . ?
Cd1 Cu2 3.2170(16) . ?
Cu1 N1 1.918(11) . ?
Cu1 O2 1.923(9) . ?
Cu1 O1 1.925(9) . ?
Cu1 N2 1.987(12) . ?
Cu2 O4 1.903(8) . ?
Cu2 O3 1.934(9) . ?
Cu2 N3 1.960(11) . ?
Cu2 N4 1.997(14) . ?
O5 H5A 0.9517 . ?
O5 H5B 0.9494 . ?

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 C1 C6 121.1(11) . . ?
O1 C1 C2 120.9(10) . . ?
C6 C1 C2 118.0(12) . . ?
C3 C2 C1 120.7(13) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 122.3(15) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.1(13) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.0(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.9(12) . . ?
C1 C6 C5 118.8(13) . . ?
C7 C6 C5 117.2(13) . . ?
N1 C7 C6 128.0(12) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
N1 C8 C9 109.2(11) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 114.2(12) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 N2 113.2(13) . . ?
C9 C10 H10A 108.9 . . ?
N2 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
N2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C13 123.4(13) . . ?
N2 C11 C12 121.4(15) . . ?
C13 C11 C12 115.2(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.0(15) . . ?
C14 C13 C11 121.6(15) . . ?
C18 C13 C11 121.4(13) . . ?
C15 C14 C13 122(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 120.3(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.0(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 123.5(17) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
O2 C18 C17 121.5(15) . . ?
O2 C18 C13 120.9(13) . . ?
C17 C18 C13 117.6(14) . . ?
O3 C19 C20 119.7(11) . . ?
O3 C19 C24 121.2(12) . . ?
C20 C19 C24 119.1(13) . . ?
C19 C20 C21 121.8(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 119.5(18) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.0(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 121.7(15) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C19 125.3(13) . . ?
C25 C24 C23 117.7(13) . . ?
C19 C24 C23 116.9(15) . . ?
N3 C25 C24 127.7(12) . . ?
N3 C25 H25 116.2 . . ?
C24 C25 H25 116.2 . . ?
N3 C26 C27 108.7(11) . . ?
N3 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
N3 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 112.1(14) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 N4 115.8(15) . . ?
C27 C28 H28A 108.3 . . ?
N4 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
N4 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
N4 C29 C31 122.1(13) . . ?
N4 C29 C30 122.4(15) . . ?
C31 C29 C30 115.4(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.2(15) . . ?
C32 C31 C29 119.7(15) . . ?
C36 C31 C29 122.1(14) . . ?
C31 C32 C33 120.6(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.5(16) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.9(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.1(14) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
O4 C36 C31 120.3(12) . . ?
O4 C36 C35 118.4(13) . . ?
C31 C36 C35 121.3(13) . . ?
N5 C37 S1 175.5(15) . . ?
O4 Cd1 O2 142.3(2) . . ?
O4 Cd1 O5 94.6(4) . . ?
O2 Cd1 O5 103.6(4) . . ?
O4 Cd1 O3 67.3(3) . . ?
O2 Cd1 O3 86.8(3) . . ?
O5 Cd1 O3 159.2(4) . . ?
O4 Cd1 O1 81.2(3) . . ?
O2 Cd1 O1 65.7(3) . . ?
O5 Cd1 O1 91.7(4) . . ?
O3 Cd1 O1 75.9(3) . . ?
O4 Cd1 S1 114.9(3) . . ?
O2 Cd1 S1 98.3(3) . . ?
O5 Cd1 S1 89.4(3) . . ?
O3 Cd1 S1 107.2(2) . . ?
O1 Cd1 S1 163.8(2) . . ?
O4 Cd1 Cu2 35.4(2) . . ?
O2 Cd1 Cu2 109.1(2) . . ?
O5 Cd1 Cu2 122.8(3) . . ?
O3 Cd1 Cu2 36.6(2) . . ?
O1 Cd1 Cu2 62.8(2) . . ?
S1 Cd1 Cu2 128.98(11) . . ?
N1 Cu1 O2 170.4(5) . . ?
N1 Cu1 O1 92.0(4) . . ?
O2 Cu1 O1 83.2(4) . . ?
N1 Cu1 N2 96.3(5) . . ?
O2 Cu1 N2 90.0(5) . . ?
O1 Cu1 N2 166.1(4) . . ?
O4 Cu2 O3 82.5(4) . . ?
O4 Cu2 N3 174.4(5) . . ?
O3 Cu2 N3 91.9(5) . . ?
O4 Cu2 N4 88.6(5) . . ?
O3 Cu2 N4 170.2(4) . . ?
N3 Cu2 N4 97.0(5) . . ?
O4 Cu2 Cd1 42.8(3) . . ?
O3 Cu2 Cd1 45.8(2) . . ?
N3 Cu2 Cd1 132.2(4) . . ?
N4 Cu2 Cd1 124.4(3) . . ?
C7 N1 C8 118.8(12) . . ?
C7 N1 Cu1 123.7(9) . . ?
C8 N1 Cu1 117.4(10) . . ?
C11 N2 C10 116.7(13) . . ?
C11 N2 Cu1 122.4(10) . . ?
C10 N2 Cu1 120.8(10) . . ?
C25 N3 C26 120.3(12) . . ?
C25 N3 Cu2 124.5(10) . . ?
C26 N3 Cu2 115.2(11) . . ?
C29 N4 C28 119.9(14) . . ?
C29 N4 Cu2 121.7(10) . . ?
C28 N4 Cu2 118.4(12) . . ?
C1 O1 Cu1 127.8(7) . . ?
C1 O1 Cd1 134.1(7) . . ?
Cu1 O1 Cd1 97.6(3) . . ?
C18 O2 Cu1 120.5(8) . . ?
C18 O2 Cd1 132.5(8) . . ?
Cu1 O2 Cd1 105.7(4) . . ?
C19 O3 Cu2 128.6(8) . . ?
C19 O3 Cd1 131.4(8) . . ?
Cu2 O3 Cd1 97.6(4) . . ?
C36 O4 Cu2 115.1(7) . . ?
C36 O4 Cd1 135.6(8) . . ?
Cu2 O4 Cd1 101.8(4) . . ?
Cd1 O5 H5A 114.5 . . ?
Cd1 O5 H5B 114.0 . . ?
H5A O5 H5B 99.6 . . ?
C37 S1 Cd1 106.7(5) . . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.192

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2024511'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 Cu2 N7 O4 S2 Zn'
_chemical_formula_weight         938.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.017(3)
_cell_length_b                   12.935(2)
_cell_length_c                   19.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.267(2)
_cell_angle_gamma                90
_cell_volume                     3999.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18609
_cell_measurement_theta_min      1.271
_cell_measurement_theta_max      25.265

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18609
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.271
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7211
_reflns_number_gt                4221
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0576P)²+0.0110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7211
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_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
C1 C 0.1249(3) -0.0578(3) 0.5240(3) 0.0450(11) Uani 1 1 d . . . . .
C2 C 0.1187(3) -0.1153(4) 0.4607(3) 0.0582(13) Uani 1 1 d . . . . .
H2 H 0.152358 -0.098260 0.437500 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0638(3) -0.1968(4) 0.4315(3) 0.0664(14) Uani 1 1 d . . . . .
H3 H 0.060229 -0.233835 0.388745 0.080 Uiso 1 1 calc R U . . .
C4 C 0.0139(3) -0.2236(4) 0.4662(3) 0.0720(16) Uani 1 1 d . . . . .
H4 H -0.022967 -0.278865 0.446853 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0189(3) -0.1694(4) 0.5278(3) 0.0630(14) Uani 1 1 d . . . . .
H5 H -0.015260 -0.187818 0.550228 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0738(3) -0.0866(3) 0.5589(3) 0.0465(11) Uani 1 1 d . . . . .
C7 C 0.0798(3) -0.0369(4) 0.6281(3) 0.0553(12) Uani 1 1 d . . . . .
H7 H 0.050416 -0.067084 0.651832 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1266(3) 0.0774(4) 0.7342(3) 0.0682(15) Uani 1 1 d . . . . .
H8A H 0.109393 0.021756 0.757329 0.082 Uiso 1 1 calc R U . . .
H8B H 0.090015 0.136032 0.726249 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2159(3) 0.1073(4) 0.7874(3) 0.0749(16) Uani 1 1 d . . . . .
H9A H 0.226089 0.100313 0.840998 0.090 Uiso 1 1 calc R U . . .
H9B H 0.252823 0.059574 0.779308 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2370(3) 0.2148(4) 0.7748(3) 0.0666(14) Uani 1 1 d . . . . .
H10A H 0.212533 0.262796 0.797154 0.080 Uiso 1 1 calc R U . . .
H10B H 0.297125 0.223512 0.802251 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2085(3) 0.3373(4) 0.6742(3) 0.0559(13) Uani 1 1 d . . . . .
C12 C 0.2477(4) 0.4177(4) 0.7379(3) 0.0902(19) Uani 1 1 d . . . . .
H12A H 0.209495 0.434795 0.758066 0.135 Uiso 1 1 calc R U . . .
H12B H 0.260184 0.478700 0.716810 0.135 Uiso 1 1 calc R U . . .
H12C H 0.298297 0.390577 0.779010 0.135 Uiso 1 1 calc R U . . .
C13 C 0.1769(3) 0.3726(4) 0.5939(3) 0.0548(12) Uani 1 1 d . . . . .
C14 C 0.1443(4) 0.4735(4) 0.5741(4) 0.0793(17) Uani 1 1 d . . . . .
H14 H 0.143377 0.515637 0.612714 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1148(4) 0.5108(4) 0.5017(5) 0.095(2) Uani 1 1 d . . . . .
H15 H 0.091602 0.576697 0.490321 0.114 Uiso 1 1 calc R U . . .
C16 C 0.1186(4) 0.4526(5) 0.4443(4) 0.0895(19) Uani 1 1 d . . . . .
H16 H 0.100226 0.479849 0.394553 0.107 Uiso 1 1 calc R U . . .
C17 C 0.1494(3) 0.3538(4) 0.4603(3) 0.0662(14) Uani 1 1 d . . . . .
H17 H 0.152301 0.314718 0.421184 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1766(3) 0.3111(4) 0.5341(3) 0.0494(11) Uani 1 1 d . . . . .
C19 C 0.3877(3) 0.1452(4) 0.6875(3) 0.0580(13) Uani 1 1 d . . . . .
C20 C 0.3996(3) 0.2504(5) 0.6860(3) 0.0690(15) Uani 1 1 d . . . . .
H20 H 0.380854 0.283424 0.638123 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4386(3) 0.3078(5) 0.7533(4) 0.0876(19) Uani 1 1 d . . . . .
H21 H 0.446177 0.378445 0.750228 0.105 Uiso 1 1 calc R U . . .
C22 C 0.4665(4) 0.2611(7) 0.8256(4) 0.108(3) Uani 1 1 d . . . . .
H22 H 0.491887 0.299873 0.871086 0.129 Uiso 1 1 calc R U . . .
C23 C 0.4562(4) 0.1592(7) 0.8285(4) 0.101(2) Uani 1 1 d . . . . .
H23 H 0.475654 0.127568 0.876915 0.121 Uiso 1 1 calc R U . . .
C24 C 0.4169(3) 0.0977(5) 0.7607(3) 0.0722(16) Uani 1 1 d . . . . .
C25 C 0.4032(4) -0.0080(7) 0.7700(3) 0.087(2) Uani 1 1 d . . . . .
H25 H 0.420709 -0.029924 0.821025 0.104 Uiso 1 1 calc R U . . .
C26 C 0.3582(4) -0.1838(6) 0.7399(4) 0.113(3) Uani 1 1 d . . . . .
H26A H 0.405699 -0.226111 0.747092 0.135 Uiso 1 1 calc R U . . .
H26B H 0.355972 -0.181111 0.789065 0.135 Uiso 1 1 calc R U . . .
C27 C 0.2820(5) -0.2308(6) 0.6810(5) 0.133(3) Uani 1 1 d . . . . .
H27A H 0.237843 -0.179448 0.663729 0.160 Uiso 1 1 calc R U . . .
H27B H 0.266181 -0.286555 0.705147 0.160 Uiso 1 1 calc R U . . .
C28 C 0.2866(4) -0.2722(5) 0.6119(4) 0.111(2) Uani 1 1 d . . . . .
H28A H 0.231485 -0.295375 0.574484 0.133 Uiso 1 1 calc R U . . .
H28B H 0.323224 -0.331979 0.627416 0.133 Uiso 1 1 calc R U . . .
C29 C 0.3326(3) -0.2298(4) 0.5181(4) 0.0733(16) Uani 1 1 d . . . . .
C30 C 0.3150(5) -0.3406(5) 0.4901(4) 0.124(3) Uani 1 1 d . . . . .
H30A H 0.351361 -0.385974 0.530978 0.186 Uiso 1 1 calc R U . . .
H30B H 0.324596 -0.348994 0.445471 0.186 Uiso 1 1 calc R U . . .
H30C H 0.257965 -0.357219 0.476211 0.186 Uiso 1 1 calc R U . . .
C31 C 0.3659(3) -0.1623(4) 0.4780(3) 0.0605(13) Uani 1 1 d . . . . .
C32 C 0.4163(4) -0.2037(5) 0.4472(3) 0.0818(18) Uani 1 1 d . . . . .
H32 H 0.428519 -0.273974 0.452983 0.098 Uiso 1 1 calc R U . . .
C33 C 0.4478(4) -0.1446(6) 0.4093(3) 0.089(2) Uani 1 1 d . . . . .
H33 H 0.481716 -0.174077 0.390045 0.106 Uiso 1 1 calc R U . . .
C34 C 0.4297(3) -0.0411(5) 0.3991(3) 0.0813(17) Uani 1 1 d . . . . .
H34 H 0.450507 -0.000649 0.372097 0.098 Uiso 1 1 calc R U . . .
C35 C 0.3806(3) 0.0030(4) 0.4289(3) 0.0627(14) Uani 1 1 d . . . . .
H35 H 0.367757 0.073057 0.421079 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3507(3) -0.0553(4) 0.4700(2) 0.0525(12) Uani 1 1 d . . . . .
C37 C 0.1068(3) 0.1132(3) 0.3251(3) 0.0513(12) Uani 1 1 d . . . . .
C38 C 0.3668(3) 0.3112(4) 0.4908(3) 0.0551(12) Uani 1 1 d . . . . .
C39 C 0.0912(10) 0.6639(7) 0.7353(8) 0.248(8) Uani 1 1 d . . . . .
H39A H 0.041158 0.678870 0.739493 0.371 Uiso 1 1 calc R U . . .
H39B H 0.111955 0.597201 0.757490 0.371 Uiso 1 1 calc R U . . .
H39C H 0.079013 0.664088 0.681458 0.371 Uiso 1 1 calc R U . . .
C40 C 0.1499(8) 0.7373(10) 0.7745(7) 0.151(4) Uani 1 1 d . . . . .
Cu1 Cu 0.17628(3) 0.12881(4) 0.61461(3) 0.04558(17) Uani 1 1 d . . . . .
Cu2 Cu 0.33248(4) -0.05250(5) 0.60653(3) 0.0589(2) Uani 1 1 d . . . . .
N1 N 0.1211(2) 0.0438(3) 0.6595(2) 0.0527(10) Uani 1 1 d . . . . .
N2 N 0.2075(2) 0.2416(3) 0.6917(2) 0.0500(10) Uani 1 1 d . . . . .
N3 N 0.3695(3) -0.0780(4) 0.7170(3) 0.0770(14) Uani 1 1 d . . . . .
N4 N 0.3175(3) -0.1969(3) 0.5734(3) 0.0704(12) Uani 1 1 d . . . . .
N5 N 0.1605(3) 0.1131(3) 0.3874(2) 0.0604(11) Uani 1 1 d . . . . .
N6 N 0.3266(2) 0.2381(3) 0.4804(2) 0.0589(11) Uani 1 1 d . . . . .
N7 N 0.1906(6) 0.8098(9) 0.7993(7) 0.195(5) Uani 1 1 d . . . . .
O1 O 0.18035(18) 0.0174(2) 0.55179(16) 0.0521(8) Uani 1 1 d . . . . .
O2 O 0.20216(17) 0.2135(2) 0.54743(15) 0.0472(7) Uani 1 1 d . . . . .
O3 O 0.3498(2) 0.0924(3) 0.62261(17) 0.0626(9) Uani 1 1 d . . . . .
O4 O 0.30554(18) -0.0131(2) 0.50186(16) 0.0536(8) Uani 1 1 d . . . . .
S1 S 0.03337(9) 0.11427(13) 0.23689(8) 0.0858(5) Uani 1 1 d . . . . .
S2 S 0.42307(10) 0.41373(11) 0.50544(10) 0.0892(5) Uani 1 1 d . . . . .
Zn1 Zn 0.25723(3) 0.12924(4) 0.49484(3) 0.04867(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
C1 O1 1.319(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.389(7) . ?
C4 C5 1.349(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.441(6) . ?
C7 N1 1.265(5) . ?
C8 N1 1.465(5) . ?
C8 C9 1.510(7) . ?
C9 C10 1.491(7) . ?
C10 N2 1.482(5) . ?
C11 N2 1.284(6) . ?
C11 C13 1.458(7) . ?
C11 C12 1.516(6) . ?
C13 C18 1.400(6) . ?
C13 C14 1.411(7) . ?
C14 C15 1.337(7) . ?
C15 C16 1.367(7) . ?
C16 C17 1.371(7) . ?
C17 C18 1.392(6) . ?
C18 O2 1.327(5) . ?
C19 O3 1.311(5) . ?
C19 C20 1.380(7) . ?
C19 C24 1.402(7) . ?
C20 C21 1.378(6) . ?
C21 C22 1.387(8) . ?
C22 C23 1.335(9) . ?
C23 C24 1.414(8) . ?
C24 C25 1.416(8) . ?
C25 N3 1.291(7) . ?
C26 C27 1.455(9) . ?
C26 N3 1.481(7) . ?
C27 C28 1.476(9) . ?
C28 N4 1.479(7) . ?
C29 N4 1.288(6) . ?
C29 C31 1.466(7) . ?
C29 C30 1.514(7) . ?
C31 C32 1.401(7) . ?
C31 C36 1.405(6) . ?
C32 C33 1.349(8) . ?
C33 C34 1.370(7) . ?
C34 C35 1.381(6) . ?
C35 C36 1.373(6) . ?
C36 O4 1.340(5) . ?
C37 N5 1.147(5) . ?
C37 S1 1.609(5) . ?
C38 N6 1.150(5) . ?
C38 S2 1.615(6) . ?
C39 C40 1.363(14) . ?
C40 N7 1.152(13) . ?
Cu1 O1 1.907(3) . ?
Cu1 O2 1.912(3) . ?
Cu1 N1 1.933(4) . ?
Cu1 N2 1.973(4) . ?
Cu2 O3 1.902(3) . ?
Cu2 O4 1.918(3) . ?
Cu2 N3 1.949(4) . ?
Cu2 N4 1.953(5) . ?
Cu2 Zn1 3.0556(8) . ?
N5 Zn1 2.018(4) . ?
N6 Zn1 1.986(4) . ?
O2 Zn1 2.032(3) . ?
O3 Zn1 2.308(3) . ?
O4 Zn1 2.015(3) . ?

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 C1 C2 119.5(4) . . ?
O1 C1 C6 122.5(4) . . ?
C2 C1 C6 117.9(4) . . ?
C3 C2 C1 121.5(5) . . ?
C2 C3 C4 119.7(5) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C6 121.7(5) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 118.6(4) . . ?
C1 C6 C7 122.3(4) . . ?
N1 C7 C6 126.2(4) . . ?
N1 C8 C9 108.4(4) . . ?
C10 C9 C8 113.5(4) . . ?
N2 C10 C9 113.8(4) . . ?
N2 C11 C13 122.4(4) . . ?
N2 C11 C12 120.3(5) . . ?
C13 C11 C12 117.2(5) . . ?
C18 C13 C14 117.3(5) . . ?
C18 C13 C11 123.4(4) . . ?
C14 C13 C11 119.3(5) . . ?
C15 C14 C13 122.3(6) . . ?
C14 C15 C16 120.3(6) . . ?
C15 C16 C17 119.7(6) . . ?
C16 C17 C18 121.1(5) . . ?
O2 C18 C17 120.3(4) . . ?
O2 C18 C13 120.7(4) . . ?
C17 C18 C13 119.0(4) . . ?
O3 C19 C20 120.7(5) . . ?
O3 C19 C24 121.7(5) . . ?
C20 C19 C24 117.6(5) . . ?
C21 C20 C19 121.9(6) . . ?
C20 C21 C22 120.5(7) . . ?
C23 C22 C21 118.6(7) . . ?
C22 C23 C24 122.5(7) . . ?
C19 C24 C23 118.9(6) . . ?
C19 C24 C25 123.0(6) . . ?
C23 C24 C25 117.9(6) . . ?
N3 C25 C24 128.5(6) . . ?
C27 C26 N3 111.2(5) . . ?
C26 C27 C28 115.7(6) . . ?
C27 C28 N4 113.9(6) . . ?
N4 C29 C31 122.3(5) . . ?
N4 C29 C30 121.3(6) . . ?
C31 C29 C30 116.4(6) . . ?
C32 C31 C36 117.5(5) . . ?
C32 C31 C29 120.0(5) . . ?
C36 C31 C29 122.5(5) . . ?
C33 C32 C31 122.0(6) . . ?
C32 C33 C34 120.0(5) . . ?
C33 C34 C35 120.0(6) . . ?
C36 C35 C34 120.7(5) . . ?
O4 C36 C35 121.6(4) . . ?
O4 C36 C31 118.7(5) . . ?
C35 C36 C31 119.7(4) . . ?
N5 C37 S1 178.4(5) . . ?
N6 C38 S2 179.9(5) . . ?
N7 C40 C39 169.3(16) . . ?
O1 Cu1 O2 84.80(12) . . ?
O1 Cu1 N1 91.88(15) . . ?
O2 Cu1 N1 164.90(15) . . ?
O1 Cu1 N2 163.35(13) . . ?
O2 Cu1 N2 90.79(14) . . ?
N1 Cu1 N2 96.32(16) . . ?
O3 Cu2 O4 81.59(13) . . ?
O3 Cu2 N3 92.29(19) . . ?
O4 Cu2 N3 172.86(19) . . ?
O3 Cu2 N4 169.69(17) . . ?
O4 Cu2 N4 88.78(16) . . ?
N3 Cu2 N4 97.1(2) . . ?
O3 Cu2 Zn1 48.98(9) . . ?
O4 Cu2 Zn1 40.18(9) . . ?
N3 Cu2 Zn1 136.15(16) . . ?
N4 Cu2 Zn1 123.70(13) . . ?
C7 N1 C8 118.5(4) . . ?
C7 N1 Cu1 124.4(3) . . ?
C8 N1 Cu1 117.1(3) . . ?
C11 N2 C10 117.9(4) . . ?
C11 N2 Cu1 123.2(3) . . ?
C10 N2 Cu1 118.7(3) . . ?
C25 N3 C26 119.3(6) . . ?
C25 N3 Cu2 123.4(4) . . ?
C26 N3 Cu2 117.3(5) . . ?
C29 N4 C28 118.0(5) . . ?
C29 N4 Cu2 122.4(4) . . ?
C28 N4 Cu2 119.6(4) . . ?
C37 N5 Zn1 173.8(4) . . ?
C38 N6 Zn1 160.6(4) . . ?
C1 O1 Cu1 125.0(3) . . ?
C18 O2 Cu1 120.4(3) . . ?
C18 O2 Zn1 128.2(3) . . ?
Cu1 O2 Zn1 110.98(14) . . ?
C19 O3 Cu2 130.1(3) . . ?
C19 O3 Zn1 136.0(3) . . ?
Cu2 O3 Zn1 92.56(13) . . ?
C36 O4 Cu2 117.5(3) . . ?
C36 O4 Zn1 132.5(3) . . ?
Cu2 O4 Zn1 101.92(13) . . ?
N6 Zn1 O4 112.16(14) . . ?
N6 Zn1 N5 103.35(16) . . ?
O4 Zn1 N5 96.76(14) . . ?
N6 Zn1 O2 99.95(13) . . ?
O4 Zn1 O2 138.75(11) . . ?
N5 Zn1 O2 100.38(14) . . ?
N6 Zn1 O3 95.94(14) . . ?
O4 Zn1 O3 70.17(12) . . ?
N5 Zn1 O3 159.84(14) . . ?
O2 Zn1 O3 81.72(11) . . ?
N6 Zn1 Cu2 122.72(11) . . ?
O4 Zn1 Cu2 37.90(8) . . ?
N5 Zn1 Cu2 122.77(11) . . ?
O2 Zn1 Cu2 102.74(8) . . ?
O3 Zn1 Cu2 38.45(8) . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.066

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2024510'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cd Cu2 N10 O4'
_chemical_formula_weight         960.29

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.5879(19)
_cell_length_b                   10.0363(8)
_cell_length_c                   15.8719(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.931(3)
_cell_angle_gamma                90
_cell_volume                     4015.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22286
_cell_measurement_theta_min      1.616
_cell_measurement_theta_max      25.302

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22286
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         25.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3623
_reflns_number_gt                2858
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0645P)²+8.5154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3623
_refine_ls_number_parameters     264
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_restrained_S_all      1.486
_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
C1 C 0.4565(2) 0.4797(7) 0.8833(4) 0.0524(15) Uani 1 1 d . . . . .
C2 C 0.4126(2) 0.4019(8) 0.8862(4) 0.0604(17) Uani 1 1 d . . . . .
H2 H 0.4090 0.3202 0.8582 0.072 Uiso 1 1 calc R U . . .
C3 C 0.3744(3) 0.4436(10) 0.9297(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.3449 0.3901 0.9311 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3787(3) 0.5651(11) 0.9723(5) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.3524 0.5929 1.0020 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4211(3) 0.6413(9) 0.9700(4) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.4241 0.7223 0.9989 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4608(3) 0.6031(7) 0.9259(4) 0.0566(17) Uani 1 1 d . . . . .
C7 C 0.5027(3) 0.6946(7) 0.9212(4) 0.0598(17) Uani 1 1 d . . . . .
H7 H 0.4998 0.7775 0.9462 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5781(3) 0.7898(8) 0.8793(6) 0.083(2) Uani 1 1 d . . . . .
H8A H 0.6107 0.7806 0.9204 0.100 Uiso 1 1 calc R U . . .
H8B H 0.5612 0.8726 0.8912 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5908(4) 0.7934(8) 0.7877(5) 0.082(2) Uani 1 1 d . . . . .
H9A H 0.5590 0.7695 0.7480 0.098 Uiso 1 1 calc R U . . .
H9B H 0.6000 0.8840 0.7749 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6330(3) 0.7071(8) 0.7733(5) 0.074(2) Uani 1 1 d . . . . .
H10A H 0.6665 0.7462 0.7997 0.089 Uiso 1 1 calc R U . . .
H10B H 0.6329 0.7018 0.7122 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6686(3) 0.4942(9) 0.8053(4) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.7171(4) 0.5373(11) 0.7667(6) 0.104(3) Uani 1 1 d . . . . .
H12A H 0.7068 0.5488 0.7061 0.156 Uiso 1 1 calc R U . . .
H12B H 0.7441 0.4700 0.7779 0.156 Uiso 1 1 calc R U . . .
H12C H 0.7306 0.6199 0.7921 0.156 Uiso 1 1 calc R U . . .
C13 C 0.6699(2) 0.3576(8) 0.8361(4) 0.0589(17) Uani 1 1 d . . . . .
C14 C 0.7204(3) 0.2956(11) 0.8704(5) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.7515 0.3444 0.8735 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7228(3) 0.1665(11) 0.8983(6) 0.090(3) Uani 1 1 d . . . . .
H15 H 0.7552 0.1278 0.9207 0.108 Uiso 1 1 calc R U . . .
C16 C 0.6760(4) 0.0939(9) 0.8927(6) 0.092(3) Uani 1 1 d . . . . .
H16 H 0.6773 0.0060 0.9115 0.110 Uiso 1 1 calc R U . . .
C17 C 0.6290(3) 0.1488(7) 0.8606(5) 0.0668(18) Uani 1 1 d . . . . .
H17 H 0.5984 0.0974 0.8554 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6253(2) 0.2824(7) 0.8346(4) 0.0501(15) Uani 1 1 d . . . . .
C19 C 0.5471(4) 0.0602(9) 0.6225(6) 0.083(2) Uani 1 1 d . . . . .
Cd1 Cd 0.5000 0.25110(6) 0.7500 0.0509(2) Uani 1 2 d S T P . .
Cu1 Cu 0.56210(3) 0.51054(7) 0.83939(5) 0.0482(3) Uani 1 1 d . . . . .
N1 N 0.5426(2) 0.6771(5) 0.8877(3) 0.0579(13) Uani 1 1 d . . . . .
N2 N 0.6296(2) 0.5714(6) 0.8068(3) 0.0563(13) Uani 1 1 d . . . . .
N3 N 0.5187(3) 0.1021(8) 0.6573(6) 0.094(2) Uani 1 1 d . . . . .
N4 N 0.5763(5) -0.0004(11) 0.5753(7) 0.139(4) Uani 1 1 d D . . . .
O1 O 0.49294(15) 0.4395(4) 0.8393(3) 0.0560(11) Uani 1 1 d . . . . .
O2 O 0.57762(15) 0.3344(4) 0.8100(3) 0.0516(10) Uani 1 1 d . . . . .
N5A N 0.6681(9) 0.045(5) 0.580(3) 0.129(16) Uiso 0.3333 1 d D . P A 1
C20A C 0.6252(9) 0.004(8) 0.591(5) 0.125(10) Uiso 0.3333 1 d D U P A 1
N5B N 0.6669(8) -0.059(4) 0.609(2) 0.136(10) Uiso 0.3333 1 d D . P A 2
C20B C 0.6211(10) -0.031(6) 0.604(4) 0.125(10) Uiso 0.3333 1 d D U P A 2
N5C N 0.6648(10) 0.090(5) 0.578(4) 0.15(2) Uiso 0.3333 1 d D . P A 3
C20C C 0.6234(8) 0.036(4) 0.579(3) 0.079(9) Uiso 0.3333 1 d D . P A 3


_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
C1 O1 1.321(7) . ?
C1 C2 1.376(9) . ?
C1 C6 1.406(9) . ?
C2 C3 1.356(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.333(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.423(10) . ?
C7 N1 1.244(9) . ?
C7 H7 0.9300 . ?
C8 N1 1.470(10) . ?
C8 C9 1.544(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.433(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.470(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.267(9) . ?
C11 C13 1.454(11) . ?
C11 C12 1.536(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.366(9) . ?
C13 C14 1.451(10) . ?
C14 C15 1.367(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.341(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(10) . ?
C17 H17 0.9300 . ?
C18 O2 1.323(7) . ?
C19 N3 1.072(11) . ?
C19 N4 1.298(13) . ?
Cd1 N3 2.207(8) . ?
Cd1 N3 2.207(8) 2_656 ?
Cd1 O2 2.213(4) . ?
Cd1 O2 2.213(4) 2_656 ?
Cd1 O1 2.388(4) . ?
Cd1 O1 2.388(4) 2_656 ?
Cd1 Cu1 3.2465(9) 2_656 ?
Cd1 Cu1 3.2465(9) . ?
Cu1 O2 1.889(4) . ?
Cu1 O1 1.908(4) . ?
Cu1 N1 1.940(6) . ?
Cu1 N2 1.984(5) . ?
N4 C20B 1.198(17) . ?
N4 C20A 1.234(18) . ?
N4 C20C 1.249(15) . ?
N5A C20A 1.210(19) . ?
N5B C20B 1.194(18) . ?
N5C C20C 1.193(16) . ?

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 C1 C2 120.0(6) . . ?
O1 C1 C6 121.3(6) . . ?
C2 C1 C6 118.7(6) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.9(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.7(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.0(7) . . ?
C5 C6 C7 118.2(7) . . ?
C1 C6 C7 122.7(6) . . ?
N1 C7 C6 127.8(7) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
N1 C8 C9 109.7(6) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 115.1(7) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 N2 114.2(6) . . ?
C9 C10 H10A 108.7 . . ?
N2 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C13 122.9(6) . . ?
N2 C11 C12 121.9(8) . . ?
C13 C11 C12 115.2(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.1(7) . . ?
C18 C13 C11 123.0(6) . . ?
C14 C13 C11 119.9(7) . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.1(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.9(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.1(8) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O2 C18 C13 120.9(6) . . ?
O2 C18 C17 118.5(6) . . ?
C13 C18 C17 120.6(6) . . ?
N3 C19 N4 172.3(11) . . ?
N3 Cd1 N3 94.7(5) . 2_656 ?
N3 Cd1 O2 105.1(2) . . ?
N3 Cd1 O2 104.5(2) 2_656 . ?
N3 Cd1 O2 104.5(2) . 2_656 ?
N3 Cd1 O2 105.1(2) 2_656 2_656 ?
O2 Cd1 O2 135.6(2) . 2_656 ?
N3 Cd1 O1 168.3(2) . . ?
N3 Cd1 O1 95.4(3) 2_656 . ?
O2 Cd1 O1 66.42(14) . . ?
O2 Cd1 O1 78.60(15) 2_656 . ?
N3 Cd1 O1 95.4(3) . 2_656 ?
N3 Cd1 O1 168.3(2) 2_656 2_656 ?
O2 Cd1 O1 78.60(15) . 2_656 ?
O2 Cd1 O1 66.42(14) 2_656 2_656 ?
O1 Cd1 O1 75.3(2) . 2_656 ?
N3 Cd1 Cu1 113.4(2) . 2_656 ?
N3 Cd1 Cu1 133.5(2) 2_656 2_656 ?
O2 Cd1 Cu1 102.73(11) . 2_656 ?
O2 Cd1 Cu1 34.30(10) 2_656 2_656 ?
O1 Cd1 Cu1 62.81(11) . 2_656 ?
O1 Cd1 Cu1 35.63(10) 2_656 2_656 ?
N3 Cd1 Cu1 133.5(2) . . ?
N3 Cd1 Cu1 113.4(2) 2_656 . ?
O2 Cd1 Cu1 34.30(10) . . ?
O2 Cd1 Cu1 102.74(11) 2_656 . ?
O1 Cd1 Cu1 35.63(10) . . ?
O1 Cd1 Cu1 62.81(11) 2_656 . ?
Cu1 Cd1 Cu1 73.35(3) 2_656 . ?
O2 Cu1 O1 83.36(17) . . ?
O2 Cu1 N1 169.7(2) . . ?
O1 Cu1 N1 91.2(2) . . ?
O2 Cu1 N2 89.7(2) . . ?
O1 Cu1 N2 164.73(19) . . ?
N1 Cu1 N2 97.6(2) . . ?
O2 Cu1 Cd1 41.32(11) . . ?
O1 Cu1 Cd1 46.83(12) . . ?
N1 Cu1 Cd1 136.42(17) . . ?
N2 Cu1 Cd1 121.06(16) . . ?
C7 N1 C8 119.7(6) . . ?
C7 N1 Cu1 125.2(5) . . ?
C8 N1 Cu1 115.0(5) . . ?
C11 N2 C10 117.7(6) . . ?
C11 N2 Cu1 122.7(5) . . ?
C10 N2 Cu1 119.2(5) . . ?
C19 N3 Cd1 148.5(8) . . ?
C20B N4 C19 120(3) . . ?
C20A N4 C19 122(5) . . ?
C20C N4 C19 119(2) . . ?
C1 O1 Cu1 128.7(4) . . ?
C1 O1 Cd1 133.5(4) . . ?
Cu1 O1 Cd1 97.54(16) . . ?
C18 O2 Cu1 121.3(4) . . ?
C18 O2 Cd1 133.8(4) . . ?
Cu1 O2 Cd1 104.39(17) . . ?
N5A C20A N4 154(5) . . ?
N5B C20B N4 161(5) . . ?
N5C C20C N4 169(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12B N5B 0.96 2.67 3.41(3) 134.8 4_656

_refine_diff_density_max         2.205
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.146

