# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2246285'
loop_
_audit_author_name
_audit_author_address
'Uttam Kumar Das'
;Mahatma Gandhi Central University
India
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2023-12-20 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         'C20 H24 Cd I2 N2 O4'
_chemical_formula_sum            'C20 H24 Cd I2 N2 O4'
_chemical_formula_weight         722.61

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   8.6378(19)
_cell_length_b                   11.746(3)
_cell_length_c                   11.427(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.577(11)
_cell_angle_gamma                90
_cell_volume                     1158.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5933
_cell_measurement_theta_min      2.488
_cell_measurement_theta_max      29.423

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.636
_shelx_estimated_absorpt_T_min   0.6080
_shelx_estimated_absorpt_T_max   0.7459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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 CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_detector_area_resol_mean 3
_diffrn_reflns_number            14233
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         29.423
_diffrn_reflns_theta_full        25.500
_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             3200
_reflns_number_gt                2631
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0127P)²+1.1447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3200
_refine_ls_number_parameters     137
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
I1 I 0.16422(3) 0.16102(2) 0.53460(2) 0.04920(7) Uani 1 1 d . . . . .
Cd2 Cd 0.250000 0.25009(3) 0.750000 0.03954(8) Uani 1 2 d S T P . .
O1 O 0.5525(2) 0.20553(18) 0.67645(19) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.4104(2) 0.40067(17) 0.72608(19) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.4088(3) 0.6190(2) 0.7264(3) 0.0472(6) Uani 1 1 d D . . . .
C9 C 0.5372(3) 0.4047(2) 0.6673(2) 0.0341(6) Uani 1 1 d . . . . .
C3 C 0.6171(3) 0.3040(3) 0.6369(3) 0.0365(6) Uani 1 1 d . . . . .
C7 C 0.6011(3) 0.5106(3) 0.6334(3) 0.0395(7) Uani 1 1 d . . . . .
C8 C 0.5294(4) 0.6138(3) 0.6644(3) 0.0453(7) Uani 1 1 d . . . . .
H8 H 0.571713 0.681630 0.638648 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7505(4) 0.3096(3) 0.5769(3) 0.0436(7) Uani 1 1 d . . . . .
H4 H 0.801528 0.242823 0.557931 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6095(4) 0.1008(3) 0.6300(3) 0.0488(8) Uani 1 1 d . . . . .
H2A H 0.720918 0.096245 0.643780 0.059 Uiso 1 1 calc R U . . .
H2B H 0.586576 0.097473 0.546207 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7384(4) 0.5128(3) 0.5700(3) 0.0473(8) Uani 1 1 d . . . . .
H6 H 0.778462 0.582194 0.546427 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8115(4) 0.4156(3) 0.5434(3) 0.0513(8) Uani 1 1 d . . . . .
H5 H 0.902504 0.418279 0.502965 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3359(4) 0.7239(3) 0.7640(3) 0.0567(9) Uani 1 1 d . . . . .
H10A H 0.382572 0.788111 0.725547 0.068 Uiso 1 1 calc R U . . .
H10B H 0.354610 0.732989 0.847849 0.068 Uiso 1 1 calc R U . . .
C1 C 0.5325(4) 0.0030(3) 0.6894(3) 0.0567(9) Uani 1 1 d . . . . .
H1A H 0.549832 0.009673 0.772723 0.085 Uiso 1 1 calc R U . . .
H1B H 0.575379 -0.067436 0.663288 0.085 Uiso 1 1 calc R U . . .
H1C H 0.423190 0.004497 0.670197 0.085 Uiso 1 1 calc R U . . .
H1 H 0.378(4) 0.551(2) 0.752(3) 0.076(13) Uiso 1 1 d 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
I1 Cd2 2.7455(6) . ?
Cd2 O2 2.271(2) 2_556 ?
Cd2 O2 2.271(2) 1 ?
Cd2 O2 2.271(2) . ?
O1 C3 1.370(3) . ?
O1 C2 1.436(4) . ?
O2 O2 0.000(5) 1 ?
O2 C9 1.310(3) . ?
N1 C8 1.287(4) . ?
N1 C10 1.457(4) . ?
N1 H1 0.900(19) . ?
C9 C3 1.421(4) . ?
C9 C7 1.422(4) . ?
C3 C4 1.369(4) . ?
C7 C8 1.413(5) . ?
C7 C6 1.418(4) . ?
C8 H8 0.9300 . ?
C4 C5 1.411(4) . ?
C4 H4 0.9300 . ?
C2 C1 1.503(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C5 1.346(5) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C10 C10 1.504(8) 2_556 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd2 O2 77.70(10) 2_556 1 ?
O2 Cd2 O2 77.70(10) 2_556 . ?
O2 Cd2 O2 0.00(16) 1 . ?
O2 Cd2 I1 109.30(6) 2_556 2_556 ?
O2 Cd2 I1 105.25(6) 1 2_556 ?
O2 Cd2 I1 105.25(6) . 2_556 ?
O2 Cd2 I1 105.25(6) 2_556 . ?
O2 Cd2 I1 109.30(6) 1 . ?
O2 Cd2 I1 109.30(6) . . ?
I1 Cd2 I1 135.20(2) 2_556 . ?
C3 O1 C2 116.8(2) . . ?
O2 O2 C9 0(10) 1 . ?
O2 O2 Cd2 0(10) 1 . ?
C9 O2 Cd2 128.19(18) . . ?
C8 N1 C10 125.0(3) . . ?
C8 N1 H1 114(3) . . ?
C10 N1 H1 121(3) . . ?
O2 C9 O2 0.00(19) 1 . ?
O2 C9 C3 121.4(2) 1 . ?
O2 C9 C3 121.4(2) . . ?
O2 C9 C7 121.0(3) 1 . ?
O2 C9 C7 121.0(3) . . ?
C3 C9 C7 117.5(3) . . ?
C4 C3 O1 124.8(3) . . ?
C4 C3 C9 120.8(3) . . ?
O1 C3 C9 114.4(2) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 C9 120.1(3) . . ?
C6 C7 C9 120.0(3) . . ?
N1 C8 C7 123.6(3) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
O1 C2 C1 108.8(3) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N1 C10 C10 111.8(2) . 2_556 ?
N1 C10 H10A 109.2 . . ?
C10 C10 H10A 109.2 2_556 . ?
N1 C10 H10B 109.2 . . ?
C10 C10 H10B 109.2 2_556 . ?
H10A C10 H10B 107.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd2 O2 C9 O2 0(100) . . . 1 ?
O2 O2 C9 C3 0.0(4) 1 . . . ?
Cd2 O2 C9 C3 -18.7(4) . . . . ?
O2 O2 C9 C7 0.0(5) 1 . . . ?
Cd2 O2 C9 C7 162.4(2) . . . . ?
C2 O1 C3 C4 -14.1(4) . . . . ?
C2 O1 C3 C9 168.4(3) . . . . ?
O2 C9 C3 C4 -179.1(3) 1 . . . ?
O2 C9 C3 C4 -179.1(3) . . . . ?
C7 C9 C3 C4 -0.1(4) . . . . ?
O2 C9 C3 O1 -1.5(4) 1 . . . ?
O2 C9 C3 O1 -1.5(4) . . . . ?
C7 C9 C3 O1 177.5(3) . . . . ?
O2 C9 C7 C8 0.9(4) 1 . . . ?
O2 C9 C7 C8 0.9(4) . . . . ?
C3 C9 C7 C8 -178.0(3) . . . . ?
O2 C9 C7 C6 179.9(3) 1 . . . ?
O2 C9 C7 C6 179.9(3) . . . . ?
C3 C9 C7 C6 1.0(4) . . . . ?
C10 N1 C8 C7 177.3(3) . . . . ?
C6 C7 C8 N1 -176.7(3) . . . . ?
C9 C7 C8 N1 2.2(5) . . . . ?
O1 C3 C4 C5 -177.6(3) . . . . ?
C9 C3 C4 C5 -0.2(5) . . . . ?
C3 O1 C2 C1 176.4(3) . . . . ?
C8 C7 C6 C5 177.5(3) . . . . ?
C9 C7 C6 C5 -1.5(5) . . . . ?
C7 C6 C5 C4 1.1(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C8 N1 C10 C10 129.6(4) . . . 2_556 ?

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
_geom_hbond_publ_flag
N1 H1 O2 0.900(19) 1.81(3) 2.565(3) 139(3) 1 yes
C1 H1C I1 0.96 3.24 4.023(4) 140.5 . yes
C4 H4 I1 0.93 3.30 4.025(3) 136.6 1_655 yes
C4 H4 I1 0.93 3.30 4.025(3) 136.6 1_655 yes
C1 H1C I1 0.96 3.24 4.023(4) 140.5 . yes
N1 H1 O2 0.900(19) 1.81(3) 2.565(3) 139(3) . yes

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.830
_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_mo_pg071021_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2246286'
loop_
_audit_author_name
_audit_author_address
'Uttam Kumar Das'
;Mahatma Gandhi Central University
India
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82.988 H95.917 Cd2 I4 N8 O22 Zn6'
_chemical_formula_sum            'C82.99 H95.81 Cd2 I4 N8 O22 Zn6'
_chemical_formula_weight         2681.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
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                   37.556(4)
_cell_length_b                   12.9596(14)
_cell_length_c                   27.018(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.815(3)
_cell_angle_gamma                90
_cell_volume                     10663.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    148.53
_cell_measurement_theta_max      30.465
_cell_measurement_theta_min      2.189
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5247
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            64906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.465
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      148.53
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7654
_reflns_number_total             15869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         15869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.1379
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          2.688
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1720P)²+434.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3471
_refine_ls_wR_factor_ref         0.4195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C10)=Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Fixed Sof: H41(0.46769) H41A(0.53231) H50(0.55429) C1(0.41724) H1A(0.41724)
 H1B(0.41724) H1C(0.41724) C1'(0.58276) H1'A(0.58276) H1'B(0.58276)
 H1'C(0.58276) C2(0.63655) H2A(0.63655) H2B(0.63655) C2'(0.36345) H2'A(0.36345)
 H2'B(0.36345) C18'(0.49251) H18'(0.49251) C27'(0.55654) H27A(0.55654)
 H27B(0.55654) H27C(0.55654) O30(0.44101) O30'(0.55899) C35(0.62283)
 H35(0.62283) C35'(0.37717) H35A(0.37717) H35B(0.37717) C36(0.58096)
 H36(0.58096) C36'(0.41904) H36'(0.41904) C37(0.56804) H37(0.56804)
 C37'(0.43196) H37'(0.43196) C38(0.46769) C38'(0.53231) C51(0.55429)
 C51'(0.44571) C52(0.52757) C52'(0.47243) O53(0.5332) O53'(0.4668) O54(0.59734)
 O54'(0.40266) C56(0.48052) H56A(0.48052) H56B(0.48052) H56C(0.48052)
 C56'(0.51948) H56D(0.51948) H56E(0.51948) C55(0.45115) H55A(0.45115)
 H55B(0.45115) C55'(0.54885) H55C(0.54885) H55D(0.54885) H55E(0.54885)
 C3(0.4451) H3A(0.4451) H3B(0.4451) H3C(0.4451)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C25(H25A,H25B), C32(H32A,H32B), C43(H43A,
 H43B), C44(H44A,H44B), C2(H2A,H2B), C2'(H2'A,H2'B), C35'(H35A,H35B), C56'(H56D,
 H56E), C55(H55A,H55B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C16(H16), C19(H19), C20(H20), C41(H41),
 C41(H41A), C46(H46), C48(H48), C49(H49), C50(H50), C18'(H18'), C35(H35),
 C36(H36), C36'(H36'), C37(H37), C37'(H37')
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C1'(H1'A,H1'B,H1'C), C26(H26A,H26B,
 H26C), C26'(H26D,H26E,H26F), C27'(H27A,H27B,H27C), C56(H56A,H56B,H56C),
 C55'(H55C,H55D,H55E), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26030(4) 0.52934(8) 0.37752(5) 0.0546(3) Uani 1 1 d . . . . .
Zn2 Zn 0.49837(11) 0.9572(3) 0.46313(16) 0.1137(11) Uani 1 1 d . . . . .
Zn1 Zn 0.33355(5) 0.65633(12) 0.50192(8) 0.0428(4) Uani 1 1 d . . . . .
Zn3 Zn 0.40957(5) 0.84508(19) 0.44012(8) 0.0622(6) Uani 1 1 d . . . . .
I1 I 0.29768(5) 0.50688(10) 0.31750(6) 0.0750(4) Uani 1 1 d . . . . .
I2 I 0.17816(6) 0.47598(11) 0.33963(9) 0.0957(6) Uani 1 1 d . . . . .
O3 O 0.5289(7) 0.9137(16) 0.5431(7) 0.139(8) Uani 1 1 d . . . . .
O1 O 0.2185(4) 0.7182(9) 0.3072(5) 0.059(3) Uani 1 1 d . . . . .
C4 C 0.2226(4) 0.7961(12) 0.3446(7) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.1985(5) 0.8890(13) 0.3251(8) 0.061(4) Uani 1 1 d . . . . .
H5 H 0.178015 0.902558 0.282693 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2046(5) 0.9610(12) 0.3678(9) 0.057(4) Uani 1 1 d . . . . .
H6 H 0.187742 1.022623 0.354527 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2347(5) 0.9429(11) 0.4282(8) 0.054(4) Uani 1 1 d . . . . .
H7 H 0.239188 0.992611 0.457184 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2597(4) 0.8500(8) 0.4485(6) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.2530(4) 0.7744(10) 0.4057(6) 0.040(3) Uani 1 1 d . . . . .
O10 O 0.2761(3) 0.6860(7) 0.4239(5) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.2904(4) 0.8401(10) 0.5139(7) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.287169 0.886210 0.538333 0.052 Uiso 1 1 calc R U . . .
N12 N 0.3215(4) 0.7748(9) 0.5416(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.3501(6) 0.7713(13) 0.6088(8) 0.059(4) Uani 1 1 d . . . . .
H13A H 0.334076 0.740775 0.624011 0.071 Uiso 1 1 calc R U . . .
H13B H 0.359255 0.842098 0.625445 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3915(5) 0.7045(15) 0.6300(7) 0.067(5) Uani 1 1 d . . . . .
H14A H 0.411893 0.743197 0.624990 0.081 Uiso 1 1 calc R U . . .
H14B H 0.407143 0.684785 0.673416 0.081 Uiso 1 1 calc R U . . .
N15 N 0.3750(4) 0.6143(11) 0.5915(6) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.3782(6) 0.5274(13) 0.6152(9) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.394244 0.522343 0.658343 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3575(6) 0.4325(13) 0.5774(9) 0.061(4) Uani 1 1 d . . . . .
C19 C 0.3490(9) 0.255(2) 0.5895(12) 0.101(8) Uani 1 1 d . . . . .
H19 H 0.355473 0.197759 0.615457 0.121 Uiso 1 1 calc R U . . .
C20 C 0.3194(10) 0.2425(14) 0.5274(17) 0.112(10) Uani 1 1 d . . . . .
H20 H 0.306595 0.177152 0.510399 0.135 Uiso 1 1 calc R U . . .
C21 C 0.3087(6) 0.3297(12) 0.4898(9) 0.063(4) Uani 1 1 d . . . . .
C22 C 0.3274(6) 0.4250(12) 0.5157(8) 0.059(4) Uani 1 1 d . . . . .
O23 O 0.3159(4) 0.5084(8) 0.4800(5) 0.058(3) Uani 1 1 d . . . . .
O24 O 0.2816(8) 0.3325(10) 0.4281(8) 0.118(7) Uani 1 1 d . . . . .
C25 C 0.2668(10) 0.229(2) 0.4038(18) 0.087(13) Uani 0.62(5) 1 d . . P A 1
H25A H 0.242564 0.206043 0.405847 0.104 Uiso 0.62(5) 1 calc R U P A 1
H25B H 0.291148 0.178233 0.425277 0.104 Uiso 0.62(5) 1 calc R U P A 1
C28 C 0.4049(6) 0.6525(18) 0.4854(9) 0.079(6) Uani 1 1 d . . . . .
O29 O 0.3741(3) 0.6986(9) 0.4802(5) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.6013(5) 0.7773(18) 0.5250(9) 0.083(6) Uani 1 1 d . . . . .
H31A H 0.630288 0.754683 0.537156 0.125 Uiso 1 1 calc R U . . .
H31B H 0.591507 0.732770 0.544174 0.125 Uiso 1 1 calc R U . . .
H31C H 0.603093 0.848792 0.538080 0.125 Uiso 1 1 calc R U . . .
C32 C 0.5683(6) 0.7705(16) 0.4551(9) 0.070(5) Uani 1 1 d . . . . .
H32A H 0.579108 0.810308 0.435100 0.084 Uiso 1 1 calc R U . . .
H32B H 0.564259 0.697743 0.441591 0.084 Uiso 1 1 calc R U . . .
O33 O 0.5273(3) 0.8130(9) 0.4395(4) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.4913(5) 0.7939(19) 0.3833(7) 0.078(6) Uani 1 1 d . . . . .
C39 C 0.4496(4) 0.8183(16) 0.3752(5) 0.059(5) Uani 1 1 d . . . . .
O40 O 0.4532(3) 0.8625(9) 0.4197(4) 0.056(3) Uani 1 1 d . . . . .
C41 C 0.3683(7) 0.802(2) 0.3074(8) 0.091(7) Uani 1 1 d . . . . .
H41 H 0.344931 0.780108 0.267622 0.109 Uiso 0.4677 1 calc R U P B 1
H41A H 0.343343 0.804810 0.266006 0.109 Uiso 0.5323 1 calc R U P C 2
N42 N 0.3624(4) 0.8195(13) 0.3485(6) 0.063(4) Uani 1 1 d . . . . .
C43 C 0.3185(5) 0.8291(13) 0.3325(7) 0.054(4) Uani 1 1 d . . . . .
H43A H 0.310588 0.766060 0.344629 0.065 Uiso 1 1 calc R U . . .
H43B H 0.297224 0.838122 0.287817 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3174(5) 0.9220(13) 0.3655(8) 0.057(4) Uani 1 1 d . . . . .
H44A H 0.316116 0.986063 0.344557 0.068 Uiso 1 1 calc R U . . .
H44B H 0.290821 0.919098 0.364994 0.068 Uiso 1 1 calc R U . . .
N45 N 0.3561(3) 0.9224(9) 0.4275(5) 0.044(3) Uani 1 1 d . . . . .
C46 C 0.3555(5) 0.9588(11) 0.4721(8) 0.055(4) Uani 1 1 d . . . . .
H46 H 0.328046 0.982657 0.462090 0.066 Uiso 1 1 calc R U . . .
C47 C 0.3918(5) 0.9656(12) 0.5335(7) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.3851(6) 0.9954(12) 0.5770(10) 0.065(5) Uani 1 1 d . . . . .
H48 H 0.355799 1.007024 0.564005 0.078 Uiso 1 1 calc R U . . .
C49 C 0.4193(7) 1.0092(14) 0.6392(9) 0.071(5) Uani 1 1 d . . . . .
H49 H 0.413066 1.029738 0.667198 0.085 Uiso 1 1 calc R U . . .
C50 C 0.4604(8) 0.9931(17) 0.6582(8) 0.080(6) Uani 1 1 d . . . . .
H50 H 0.482611 0.983848 0.700579 0.096 Uiso 0.5543 1 calc R U P D 1
C1 C 0.1779(9) 0.639(2) 0.2109(13) 0.033(6) Uiso 0.4172 1 d . . P E 1
H1A H 0.153512 0.658771 0.169269 0.050 Uiso 0.4172 1 calc R U P E 1
H1B H 0.166896 0.594842 0.228534 0.050 Uiso 0.4172 1 calc R U P E 1
H1C H 0.200168 0.602226 0.209887 0.050 Uiso 0.4172 1 calc R U P E 1
C1' C 0.1557(18) 0.685(4) 0.209(2) 0.126(17) Uiso 0.5828 1 d . . P F 2
H1'A H 0.137724 0.718752 0.168759 0.189 Uiso 0.5828 1 calc R U P F 2
H1'B H 0.136521 0.651781 0.217525 0.189 Uiso 0.5828 1 calc R U P F 2
H1'C H 0.174299 0.632394 0.208146 0.189 Uiso 0.5828 1 calc R U P F 2
C2 C 0.1946(13) 0.719(3) 0.2430(16) 0.089(10) Uiso 0.6365 1 d . . P E 1
H2A H 0.170388 0.769540 0.227751 0.107 Uiso 0.6365 1 calc R U P E 1
H2B H 0.214342 0.748827 0.233524 0.107 Uiso 0.6365 1 calc R U P E 1
C2' C 0.1756(9) 0.740(2) 0.2426(13) 0.023(5) Uiso 0.3635 1 d . . P F 2
H2'A H 0.156008 0.777380 0.249688 0.027 Uiso 0.3635 1 calc R U P F 2
H2'B H 0.183898 0.790181 0.223321 0.027 Uiso 0.3635 1 calc R U P F 2
C18' C 0.3681(7) 0.3420(18) 0.6135(10) 0.029(4) Uiso 0.4925 1 d . . P . .
H18' H 0.389807 0.345894 0.656359 0.035 Uiso 0.4925 1 calc R U P . .
C26 C 0.2516(17) 0.245(4) 0.339(2) 0.105(16) Uani 0.62(5) 1 d . . P A 1
H26A H 0.228554 0.195255 0.312570 0.158 Uiso 0.62(5) 1 calc R U P A 1
H26B H 0.276358 0.236253 0.336680 0.158 Uiso 0.62(5) 1 calc R U P A 1
H26C H 0.239879 0.315462 0.326352 0.158 Uiso 0.62(5) 1 calc R U P A 1
C26' C 0.2684(16) 0.187(4) 0.367(2) 0.048(13) Uani 0.38(5) 1 d . . P A 2
H26D H 0.247527 0.155121 0.326611 0.072 Uiso 0.38(5) 1 calc R U P A 2
H26E H 0.286447 0.133619 0.396705 0.072 Uiso 0.38(5) 1 calc R U P A 2
H26F H 0.287345 0.235104 0.363705 0.072 Uiso 0.38(5) 1 calc R U P A 2
C27' C 0.4051(11) 0.527(2) 0.4896(15) 0.055(7) Uiso 0.5565 1 d . . P G 2
H27A H 0.410595 0.507083 0.528405 0.082 Uiso 0.5565 1 calc R U P G 2
H27B H 0.428312 0.499534 0.487170 0.082 Uiso 0.5565 1 calc R U P G 2
H27C H 0.376610 0.500420 0.455699 0.082 Uiso 0.5565 1 calc R U P G 2
O30 O 0.4318(8) 0.727(2) 0.4838(11) 0.051(5) Uiso 0.441 1 d . . P G 1
O30' O 0.4239(6) 0.6788(15) 0.4619(9) 0.049(4) Uiso 0.559 1 d . . P G 2
C35 C 0.4905(8) 0.782(3) 0.3316(12) 0.070(9) Uani 0.6228 1 d . . P H 1
H35 H 0.517711 0.776794 0.336595 0.084 Uiso 0.6228 1 calc R U P H 1
C35' C 0.4933(16) 0.715(4) 0.345(2) 0.058(12) Uiso 0.3772 1 d . . P H 2
H35A H 0.513009 0.740798 0.334105 0.069 Uiso 0.3772 1 calc R U P H 2
H35B H 0.506558 0.651061 0.368752 0.069 Uiso 0.3772 1 calc R U P H 2
C36 C 0.4536(12) 0.776(3) 0.2756(14) 0.072(9) Uani 0.581 1 d . . P H 1
H36 H 0.453785 0.763437 0.241152 0.086 Uiso 0.581 1 calc R U P H 1
C36' C 0.4503(11) 0.689(5) 0.2873(18) 0.081(17) Uani 0.419 1 d . . P H 2
H36' H 0.450440 0.653221 0.256728 0.097 Uiso 0.419 1 calc R U P H 2
C37 C 0.4149(9) 0.789(2) 0.2698(11) 0.055(7) Uani 0.568 1 d . . P H 1
H37 H 0.387932 0.780638 0.230656 0.066 Uiso 0.568 1 calc R U P H 1
C37' C 0.4120(12) 0.712(3) 0.2753(16) 0.050(8) Uiso 0.432 1 d . . P H 2
H37' H 0.384968 0.687391 0.240173 0.060 Uiso 0.432 1 calc R U P H 2
C38 C 0.4133(18) 0.818(4) 0.324(2) 0.060(13) Uani 0.4677 1 d . . P H 1
C38' C 0.4149(10) 0.776(4) 0.3203(15) 0.071(17) Uani 0.5323 1 d . . P H 2
C51 C 0.4725(8) 0.989(2) 0.6153(13) 0.047(6) Uani 0.5543 1 d . . P G 1
C51' C 0.4648(10) 0.941(3) 0.6169(14) 0.037(7) Uiso 0.4457 1 d . . P G 2
C52 C 0.4391(8) 0.970(2) 0.5564(13) 0.034(6) Uani 0.5276 1 d . . P G 1
C52' C 0.4283(12) 0.931(3) 0.5502(16) 0.045(9) Uani 0.4724 1 d . . P G 2
O53 O 0.4485(5) 0.9594(15) 0.5157(7) 0.037(4) Uani 0.5332 1 d . . P G 1
O53' O 0.4424(7) 0.8895(18) 0.5188(9) 0.043(4) Uiso 0.4668 1 d . . P G 2
O54 O 0.5128(6) 0.983(2) 0.6257(8) 0.071(6) Uani 0.5973 1 d . . P G 1
O54' O 0.5022(9) 0.904(3) 0.6351(12) 0.057(7) Uani 0.4027 1 d . . P G 2
C56 C 0.5571(18) 0.859(4) 0.718(2) 0.084(12) Uiso 0.4805 1 d . . P G 1
H56A H 0.527357 0.833846 0.700395 0.125 Uiso 0.4805 1 calc R U P G 1
H56B H 0.573758 0.862707 0.762245 0.125 Uiso 0.4805 1 calc R U P G 1
H56C H 0.571777 0.812141 0.706642 0.125 Uiso 0.4805 1 calc R U P G 1
C56' C 0.5391(14) 0.914(4) 0.7008(19) 0.080(11) Uiso 0.5195 1 d . . P G 2
H56D H 0.545768 0.987138 0.712508 0.096 Uiso 0.5195 1 calc R U P G 2
H56E H 0.531013 0.880813 0.726074 0.096 Uiso 0.5195 1 calc R U P G 2
C55 C 0.5542(14) 0.974(3) 0.6908(19) 0.070(10) Uiso 0.4511 1 d . . P G 1
H55A H 0.553718 1.026760 0.716876 0.084 Uiso 0.4511 1 calc R U P G 1
H55B H 0.580386 0.986331 0.691214 0.084 Uiso 0.4511 1 calc R U P G 1
C55' C 0.5766(17) 0.863(4) 0.711(2) 0.105(15) Uiso 0.5489 1 d . . P G 2
H55C H 0.576104 0.870053 0.674224 0.158 Uiso 0.5489 1 calc R U P G 2
H55D H 0.576147 0.790000 0.719358 0.158 Uiso 0.5489 1 calc R U P G 2
H55E H 0.603410 0.895228 0.745579 0.158 Uiso 0.5489 1 calc R U P G 2
C3 C 0.4218(12) 0.560(3) 0.5153(16) 0.049(7) Uiso 0.4451 1 d . . P G 1
H3A H 0.397972 0.510472 0.500300 0.073 Uiso 0.4451 1 calc R U P G 1
H3B H 0.436923 0.570847 0.559224 0.073 Uiso 0.4451 1 calc R U P G 1
H3C H 0.442732 0.533987 0.507799 0.073 Uiso 0.4451 1 calc R U P G 1
C10 C 0.2417(16) 0.250(3) 0.387(2) 0.044(11) Uiso 0.38(5) 1 d . . P A 2
H10A H 0.235405 0.207550 0.411800 0.053 Uiso 0.38(5) 1 calc R U P A 2
H10B H 0.214413 0.282314 0.352552 0.053 Uiso 0.38(5) 1 calc R U P A 2
H3 H 0.565(3) 0.964(7) 0.580(4) -0.001(19) 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
Cd1 Zn1 3.279(2) . ?
Cd1 I1 2.7108(15) . ?
Cd1 I2 2.711(2) . ?
Cd1 O10 2.275(9) . ?
Cd1 O23 2.310(11) . ?
Zn2 Zn2 2.220(7) 5_676 ?
Zn2 O3 1.844(19) . ?
Zn2 O3 1.92(2) 5_676 ?
Zn2 O33 2.428(12) . ?
Zn2 O40 1.853(11) . ?
Zn2 O53 2.034(18) 5_676 ?
Zn2 O54 2.31(2) 5_676 ?
Zn1 O10 1.981(11) . ?
Zn1 N12 2.068(11) . ?
Zn1 N15 2.042(14) . ?
Zn1 O23 2.001(10) . ?
Zn1 O29 2.002(9) . ?
Zn3 O40 2.023(9) . ?
Zn3 N42 2.061(13) . ?
Zn3 N45 2.086(11) . ?
Zn3 O30 1.81(2) . ?
Zn3 O30' 2.22(2) . ?
Zn3 O53 2.238(18) . ?
Zn3 O53' 1.82(2) . ?
O3 H3 1.30(9) . ?
O1 C4 1.372(19) . ?
O1 C2 1.41(4) . ?
O1 C2' 1.56(3) . ?
C4 C5 1.41(2) . ?
C4 C9 1.379(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(19) . ?
C8 C9 1.421(18) . ?
C8 C11 1.445(19) . ?
C9 O10 1.344(16) . ?
C11 H11 0.9500 . ?
C11 N12 1.271(18) . ?
N12 C13 1.47(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.56(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N15 1.44(2) . ?
N15 C16 1.27(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.49(3) . ?
C17 C22 1.36(2) . ?
C17 C18' 1.43(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.37(4) . ?
C19 C18' 1.29(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.41(3) . ?
C21 C22 1.39(3) . ?
C21 O24 1.35(2) . ?
C22 O23 1.339(17) . ?
O24 C25 1.46(3) . ?
O24 C10 1.64(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.50(6) . ?
C28 O29 1.23(2) . ?
C28 C27' 1.62(4) . ?
C28 O30 1.42(3) . ?
C28 O30' 1.25(2) . ?
C28 C3 1.37(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.54(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O33 1.446(19) . ?
O33 C34 1.339(17) . ?
C34 C39 1.48(2) . ?
C34 C35 1.39(3) . ?
C34 C35' 1.50(5) . ?
C39 O40 1.267(17) . ?
C39 C38 1.25(6) . ?
C39 C38' 1.39(4) . ?
C41 H41 0.9500 . ?
C41 H41A 0.9500 . ?
C41 N42 1.27(2) . ?
C41 C38 1.49(5) . ?
C41 C38' 1.61(4) . ?
N42 C43 1.442(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.51(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 N45 1.440(19) . ?
N45 C46 1.31(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.40(2) . ?
C47 C48 1.39(2) . ?
C47 C52 1.50(3) . ?
C47 C52' 1.25(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.41(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.33(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.47(3) . ?
C50 C51' 1.40(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.26(5) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C1' C2' 1.05(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C18' H18' 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C26' C10 1.62(6) . ?
C27' H27A 0.9800 . ?
C27' H27B 0.9800 . ?
C27' H27C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.33(4) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C35' C36' 1.48(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(4) . ?
C36' H36' 0.9500 . ?
C36' C37' 1.31(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.55(5) . ?
C37' H37' 0.9500 . ?
C37' C38' 1.43(5) . ?
C51 C52 1.35(4) . ?
C51 O54 1.37(3) . ?
C51' C52' 1.50(5) . ?
C51' O54' 1.27(4) . ?
C52 O53 1.35(3) . ?
C52' O53' 1.35(4) . ?
O54 C55 1.52(5) . ?
O54' C56' 1.49(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.63(7) . ?
C56' H56D 0.9900 . ?
C56' H56E 0.9900 . ?
C56' C55' 1.43(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55' H55C 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
I1 Cd1 Zn1 104.45(6) . . ?
I2 Cd1 Zn1 127.00(5) . . ?
I2 Cd1 I1 128.32(6) . . ?
O10 Cd1 Zn1 36.4(3) . . ?
O10 Cd1 I1 111.5(2) . . ?
O10 Cd1 I2 107.9(3) . . ?
O10 Cd1 O23 71.5(4) . . ?
O23 Cd1 Zn1 37.1(2) . . ?
O23 Cd1 I1 106.5(3) . . ?
O23 Cd1 I2 116.9(3) . . ?
Zn2 Zn2 O33 145.4(4) 5_676 . ?
Zn2 Zn2 O54 130.2(7) 5_676 5_676 ?
O3 Zn2 Zn2 52.3(6) 5_676 5_676 ?
O3 Zn2 Zn2 55.3(6) . 5_676 ?
O3 Zn2 O3 107.6(8) . 5_676 ?
O3 Zn2 O33 90.4(7) . . ?
O3 Zn2 O33 161.3(7) 5_676 . ?
O3 Zn2 O40 104.5(8) . . ?
O3 Zn2 O53 86.9(9) 5_676 5_676 ?
O3 Zn2 O53 89.9(9) . 5_676 ?
O3 Zn2 O54 158.2(9) . 5_676 ?
O3 Zn2 O54 81.6(9) 5_676 5_676 ?
O40 Zn2 Zn2 116.6(3) . 5_676 ?
O40 Zn2 O3 106.2(7) . 5_676 ?
O40 Zn2 O33 73.1(4) . . ?
O40 Zn2 O53 156.1(5) . 5_676 ?
O40 Zn2 O54 91.2(7) . 5_676 ?
O53 Zn2 Zn2 87.2(5) 5_676 5_676 ?
O53 Zn2 O33 88.1(6) 5_676 . ?
O53 Zn2 O54 70.6(7) 5_676 5_676 ?
O54 Zn2 O33 79.7(6) 5_676 . ?
O10 Zn1 Cd1 43.0(3) . . ?
O10 Zn1 N12 88.5(4) . . ?
O10 Zn1 N15 155.9(5) . . ?
O10 Zn1 O23 84.6(4) . . ?
O10 Zn1 O29 100.2(4) . . ?
N12 Zn1 Cd1 126.7(3) . . ?
N15 Zn1 Cd1 133.0(4) . . ?
N15 Zn1 N12 80.2(5) . . ?
O23 Zn1 Cd1 44.1(3) . . ?
O23 Zn1 N12 136.8(4) . . ?
O23 Zn1 N15 89.2(5) . . ?
O23 Zn1 O29 110.6(5) . . ?
O29 Zn1 Cd1 99.3(4) . . ?
O29 Zn1 N12 112.6(4) . . ?
O29 Zn1 N15 103.8(5) . . ?
O40 Zn3 N42 87.4(5) . . ?
O40 Zn3 N45 139.2(5) . . ?
O40 Zn3 O30' 94.1(6) . . ?
O40 Zn3 O53 88.5(5) . . ?
N42 Zn3 N45 79.2(5) . . ?
N42 Zn3 O30' 93.9(7) . . ?
N42 Zn3 O53 147.8(6) . . ?
N45 Zn3 O30' 124.8(6) . . ?
N45 Zn3 O53 83.3(5) . . ?
O30 Zn3 O40 97.7(8) . . ?
O30 Zn3 N42 113.1(9) . . ?
O30 Zn3 N45 123.0(8) . . ?
O30 Zn3 O53 99.1(9) . . ?
O53' Zn3 O40 100.4(7) . . ?
O53' Zn3 N42 166.9(8) . . ?
O53' Zn3 N45 88.2(7) . . ?
O53' Zn3 O30' 96.0(9) . . ?
Zn2 O3 Zn2 72.4(8) . 5_676 ?
Zn2 O3 H3 113(4) . . ?
Zn2 O3 H3 84(4) 5_676 . ?
C4 O1 C2 127.8(19) . . ?
C4 O1 C2' 106.7(14) . . ?
O1 C4 C5 125.6(14) . . ?
O1 C4 C9 112.9(13) . . ?
C9 C4 C5 121.5(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(15) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(15) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(14) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C11 114.9(12) . . ?
C9 C8 C7 120.4(13) . . ?
C9 C8 C11 124.7(11) . . ?
C4 C9 C8 117.5(13) . . ?
O10 C9 C4 121.2(13) . . ?
O10 C9 C8 121.3(12) . . ?
Zn1 O10 Cd1 100.5(4) . . ?
C9 O10 Cd1 130.8(8) . . ?
C9 O10 Zn1 128.6(8) . . ?
C8 C11 H11 117.3 . . ?
N12 C11 C8 125.5(12) . . ?
N12 C11 H11 117.3 . . ?
C11 N12 Zn1 126.4(10) . . ?
C11 N12 C13 120.1(12) . . ?
C13 N12 Zn1 113.2(10) . . ?
N12 C13 H13A 110.0 . . ?
N12 C13 H13B 110.0 . . ?
N12 C13 C14 108.7(13) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N15 C14 C13 105.7(12) . . ?
N15 C14 H14A 110.6 . . ?
N15 C14 H14B 110.6 . . ?
C14 N15 Zn1 110.3(11) . . ?
C16 N15 Zn1 128.1(13) . . ?
C16 N15 C14 118.9(15) . . ?
N15 C16 H16 119.0 . . ?
N15 C16 C17 121.9(17) . . ?
C17 C16 H16 119.0 . . ?
C22 C17 C16 128.4(15) . . ?
C22 C17 C18' 118.6(18) . . ?
C18' C17 C16 112.5(17) . . ?
C20 C19 H19 119.0 . . ?
C18' C19 H19 119.0 . . ?
C18' C19 C20 122(2) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118(2) . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 120(2) . . ?
O24 C21 C20 127(2) . . ?
O24 C21 C22 113.0(14) . . ?
C17 C22 C21 119.4(14) . . ?
O23 C22 C17 120.6(16) . . ?
O23 C22 C21 120.0(16) . . ?
Zn1 O23 Cd1 98.8(4) . . ?
C22 O23 Cd1 129.9(11) . . ?
C22 O23 Zn1 130.4(11) . . ?
C21 O24 C25 110(2) . . ?
C21 O24 C10 123.1(19) . . ?
O24 C25 H25A 111.7 . . ?
O24 C25 H25B 111.7 . . ?
O24 C25 C26 100(3) . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25A 111.7 . . ?
C26 C25 H25B 111.7 . . ?
O29 C28 C27' 117.2(18) . . ?
O29 C28 O30 108(2) . . ?
O29 C28 O30' 125.9(18) . . ?
O29 C28 C3 125(2) . . ?
O30' C28 C27' 109(2) . . ?
C3 C28 O30 121(2) . . ?
C28 O29 Zn1 131.0(11) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
O33 C32 C31 107.0(14) . . ?
O33 C32 H32A 110.3 . . ?
O33 C32 H32B 110.3 . . ?
C32 O33 Zn2 141.3(10) . . ?
C34 O33 Zn2 97.4(10) . . ?
C34 O33 C32 117.3(13) . . ?
O33 C34 C39 114.1(12) . . ?
O33 C34 C35 124.9(16) . . ?
O33 C34 C35' 119(2) . . ?
C39 C34 C35' 122(2) . . ?
C35 C34 C39 118.6(16) . . ?
O40 C39 C34 116.1(12) . . ?
O40 C39 C38' 134.7(18) . . ?
C38 C39 C34 123(2) . . ?
C38 C39 O40 119(2) . . ?
C38' C39 C34 108.8(16) . . ?
Zn2 O40 Zn3 119.3(5) . . ?
C39 O40 Zn2 116.7(9) . . ?
C39 O40 Zn3 123.7(10) . . ?
N42 C41 H41 121.4 . . ?
N42 C41 H41A 117.6 . . ?
N42 C41 C38 117(2) . . ?
N42 C41 C38' 124.8(19) . . ?
C38 C41 H41 121.4 . . ?
C38' C41 H41A 117.6 . . ?
C41 N42 Zn3 127.6(13) . . ?
C41 N42 C43 120.4(15) . . ?
C43 N42 Zn3 112.0(10) . . ?
N42 C43 H43A 110.0 . . ?
N42 C43 H43B 110.0 . . ?
N42 C43 C44 108.3(14) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
N45 C44 C43 109.3(12) . . ?
N45 C44 H44A 109.8 . . ?
N45 C44 H44B 109.8 . . ?
C44 N45 Zn3 114.1(10) . . ?
C46 N45 Zn3 123.9(9) . . ?
C46 N45 C44 121.5(12) . . ?
N45 C46 H46 117.2 . . ?
N45 C46 C47 125.7(12) . . ?
C47 C46 H46 117.2 . . ?
C46 C47 C52 125.8(16) . . ?
C48 C47 C46 119.0(14) . . ?
C48 C47 C52 113.3(18) . . ?
C52' C47 C46 120(2) . . ?
C52' C47 C48 120(2) . . ?
C47 C48 H48 118.2 . . ?
C47 C48 C49 123.6(16) . . ?
C49 C48 H48 118.2 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 118.9(16) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.7(19) . . ?
C49 C50 C51' 115(2) . . ?
C51 C50 H50 119.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
O1 C2 H2A 106.7 . . ?
O1 C2 H2B 106.7 . . ?
C1 C2 O1 123(3) . . ?
C1 C2 H2A 106.7 . . ?
C1 C2 H2B 106.7 . . ?
H2A C2 H2B 106.6 . . ?
O1 C2' H2'A 105.7 . . ?
O1 C2' H2'B 105.7 . . ?
C1' C2' O1 126(4) . . ?
C1' C2' H2'A 105.7 . . ?
C1' C2' H2'B 105.7 . . ?
H2'A C2' H2'B 106.2 . . ?
C17 C18' H18' 119.2 . . ?
C19 C18' C17 122(2) . . ?
C19 C18' H18' 119.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C10 C26' H26D 109.5 . . ?
C10 C26' H26E 109.5 . . ?
C10 C26' H26F 109.5 . . ?
C28 C27' H27A 109.5 . . ?
C28 C27' H27B 109.5 . . ?
C28 C27' H27C 109.5 . . ?
H27A C27' H27B 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
C28 O30 Zn3 122.1(16) . . ?
C28 O30' Zn3 106.2(15) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 123(2) . . ?
C36 C35 H35 118.5 . . ?
C34 C35' H35A 108.7 . . ?
C34 C35' H35B 108.7 . . ?
H35A C35' H35B 107.6 . . ?
C36' C35' C34 114(4) . . ?
C36' C35' H35A 108.7 . . ?
C36' C35' H35B 108.7 . . ?
C35 C36 H36 121.5 . . ?
C35 C36 C37 117(3) . . ?
C37 C36 H36 121.5 . . ?
C35' C36' H36' 117.4 . . ?
C37' C36' C35' 125(4) . . ?
C37' C36' H36' 117.4 . . ?
C36 C37 H37 118.5 . . ?
C36 C37 C38 123(3) . . ?
C38 C37 H37 118.5 . . ?
C36' C37' H37' 123.4 . . ?
C36' C37' C38' 113(3) . . ?
C38' C37' H37' 123.4 . . ?
C39 C38 C41 130(3) . . ?
C39 C38 C37 115(3) . . ?
C41 C38 C37 110(4) . . ?
C39 C38' C41 112(2) . . ?
C39 C38' C37' 134(3) . . ?
C37' C38' C41 114(3) . . ?
C52 C51 C50 116(2) . . ?
C52 C51 O54 113(2) . . ?
O54 C51 C50 131(2) . . ?
C50 C51' C52' 123(3) . . ?
O54' C51' C50 119(3) . . ?
O54' C51' C52' 117(3) . . ?
C51 C52 C47 123(2) . . ?
O53 C52 C47 118(2) . . ?
O53 C52 C51 118(2) . . ?
C47 C52' C51' 116(3) . . ?
C47 C52' O53' 132(3) . . ?
O53' C52' C51' 112(3) . . ?
Zn2 O53 Zn3 128.2(7) 5_676 . ?
C52 O53 Zn2 113.4(16) . 5_676 ?
C52 O53 Zn3 118.1(16) . . ?
C52' O53' Zn3 128(2) . . ?
C51 O54 Zn2 105.1(16) . 5_676 ?
C51 O54 C55 120(2) . . ?
C55 O54 Zn2 132(2) . 5_676 ?
C51' O54' C56' 119(3) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
O54' C56' H56D 110.0 . . ?
O54' C56' H56E 110.0 . . ?
H56D C56' H56E 108.4 . . ?
C55' C56' O54' 108(4) . . ?
C55' C56' H56D 110.0 . . ?
C55' C56' H56E 110.0 . . ?
O54 C55 C56 110(3) . . ?
O54 C55 H55A 109.6 . . ?
O54 C55 H55B 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C56' C55' H55C 109.5 . . ?
C56' C55' H55D 109.5 . . ?
C56' C55' H55E 109.5 . . ?
H55C C55' H55D 109.5 . . ?
H55C C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C28 C3 H3A 109.5 . . ?
C28 C3 H3B 109.5 . . ?
C28 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O24 C10 H10A 113.1 . . ?
O24 C10 H10B 113.1 . . ?
C26' C10 O24 93(3) . . ?
C26' C10 H10A 113.1 . . ?
C26' C10 H10B 113.1 . . ?
H10A C10 H10B 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 Zn2 O40 Zn3 1.4(8) 5_676 . . . ?
Zn2 Zn2 O40 C39 175.7(11) 5_676 . . . ?
Zn2 O33 C34 C39 -31(2) . . . . ?
Zn2 O33 C34 C35 131(3) . . . . ?
Zn2 O33 C34 C35' 174(3) . . . . ?
Zn2 O54 C55 C56 -131(3) 5_676 . . . ?
Zn1 N12 C13 C14 20.0(14) . . . . ?
Zn1 N15 C16 C17 14(2) . . . . ?
Zn3 N42 C43 C44 42.2(15) . . . . ?
Zn3 N45 C46 C47 10(2) . . . . ?
O3 Zn2 O3 Zn2 0.001(2) 5_676 . . 5_676 ?
O3 Zn2 O40 Zn3 59.5(10) . . . . ?
O3 Zn2 O40 Zn3 -54.1(9) 5_676 . . . ?
O3 Zn2 O40 C39 -126.1(13) . . . . ?
O3 Zn2 O40 C39 120.2(13) 5_676 . . . ?
O1 C4 C5 C6 177.9(13) . . . . ?
O1 C4 C9 C8 -179.9(10) . . . . ?
O1 C4 C9 O10 1.7(17) . . . . ?
C4 O1 C2 C1 -150(3) . . . . ?
C4 O1 C2' C1' -153(5) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C9 O10 Cd1 -25.9(16) . . . . ?
C4 C9 O10 Zn1 156.5(9) . . . . ?
C5 C4 C9 C8 -1.0(18) . . . . ?
C5 C4 C9 O10 -179.5(12) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C6 C7 C8 C11 -179.7(13) . . . . ?
C7 C8 C9 C4 1.8(17) . . . . ?
C7 C8 C9 O10 -179.7(11) . . . . ?
C7 C8 C11 N12 -165.8(12) . . . . ?
C8 C9 O10 Cd1 155.7(8) . . . . ?
C8 C9 O10 Zn1 -21.9(16) . . . . ?
C8 C11 N12 Zn1 -6.0(18) . . . . ?
C8 C11 N12 C13 -178.8(12) . . . . ?
C9 C4 C5 C6 -1(2) . . . . ?
C9 C8 C11 N12 15.4(19) . . . . ?
C11 C8 C9 C4 -179.4(11) . . . . ?
C11 C8 C9 O10 -1.0(17) . . . . ?
C11 N12 C13 C14 -166.3(13) . . . . ?
N12 C13 C14 N15 -44.8(17) . . . . ?
C13 C14 N15 Zn1 50.0(15) . . . . ?
C13 C14 N15 C16 -112.8(16) . . . . ?
C14 N15 C16 C17 173.0(15) . . . . ?
N15 C16 C17 C22 -12(3) . . . . ?
N15 C16 C17 C18' 175.3(17) . . . . ?
C16 C17 C22 C21 -173.4(16) . . . . ?
C16 C17 C22 O23 7(3) . . . . ?
C16 C17 C18' C19 171(2) . . . . ?
C17 C22 O23 Cd1 -170.7(11) . . . . ?
C17 C22 O23 Zn1 -4(2) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C19 C20 C21 O24 178(2) . . . . ?
C20 C19 C18' C17 4(4) . . . . ?
C20 C21 C22 C17 3(3) . . . . ?
C20 C21 C22 O23 -177.5(16) . . . . ?
C20 C21 O24 C25 -5(3) . . . . ?
C20 C21 O24 C10 26(4) . . . . ?
C21 C22 O23 Cd1 10(2) . . . . ?
C21 C22 O23 Zn1 176.4(12) . . . . ?
C21 O24 C25 C26 -161(3) . . . . ?
C21 O24 C10 C26' -105(3) . . . . ?
C22 C17 C18' C19 -2(3) . . . . ?
C22 C21 O24 C25 174(2) . . . . ?
C22 C21 O24 C10 -155(2) . . . . ?
O24 C21 C22 C17 -176.1(16) . . . . ?
O24 C21 C22 O23 4(2) . . . . ?
O29 C28 O30 Zn3 -32(3) . . . . ?
O29 C28 O30' Zn3 20(3) . . . . ?
C31 C32 O33 Zn2 44(2) . . . . ?
C31 C32 O33 C34 -165.1(17) . . . . ?
C32 O33 C34 C39 166.5(17) . . . . ?
C32 O33 C34 C35 -32(4) . . . . ?
C32 O33 C34 C35' 11(3) . . . . ?
O33 Zn2 O3 Zn2 174.8(6) . . . 5_676 ?
O33 Zn2 O40 Zn3 145.4(7) . . . . ?
O33 Zn2 O40 C39 -40.3(11) . . . . ?
O33 C34 C39 O40 6(3) . . . . ?
O33 C34 C39 C38 170(3) . . . . ?
O33 C34 C39 C38' -168(3) . . . . ?
O33 C34 C35 C36 -171(3) . . . . ?
O33 C34 C35' C36' 171(4) . . . . ?
C34 C39 O40 Zn2 36(2) . . . . ?
C34 C39 O40 Zn3 -149.8(15) . . . . ?
C34 C39 C38 C41 155(4) . . . . ?
C34 C39 C38 C37 1(6) . . . . ?
C34 C39 C38' C41 -178(3) . . . . ?
C34 C39 C38' C37' 6(7) . . . . ?
C34 C35 C36 C37 4(6) . . . . ?
C34 C35' C36' C37' -15(9) . . . . ?
C39 C34 C35 C36 -10(5) . . . . ?
C39 C34 C35' C36' 18(6) . . . . ?
O40 Zn2 O3 Zn2 -112.6(6) . . . 5_676 ?
O40 Zn3 O30 C28 -149(2) . . . . ?
O40 Zn3 O53' C52' 154(3) . . . . ?
O40 C39 C38 C41 -42(6) . . . . ?
O40 C39 C38 C37 164(3) . . . . ?
O40 C39 C38' C41 9(6) . . . . ?
O40 C39 C38' C37' -167(4) . . . . ?
C41 N42 C43 C44 -135(2) . . . . ?
N42 Zn3 O30 C28 -58(2) . . . . ?
N42 Zn3 O53' C52' 28(6) . . . . ?
N42 C41 C38 C39 22(6) . . . . ?
N42 C41 C38 C37 178(3) . . . . ?
N42 C41 C38' C39 -27(6) . . . . ?
N42 C41 C38' C37' 150(3) . . . . ?
N42 C43 C44 N45 -43.4(16) . . . . ?
C43 C44 N45 Zn3 25.4(14) . . . . ?
C43 C44 N45 C46 -147.6(13) . . . . ?
C44 N45 C46 C47 -177.8(14) . . . . ?
N45 Zn3 O30 C28 34(3) . . . . ?
N45 Zn3 O53' C52' 14(3) . . . . ?
N45 C46 C47 C48 -172.9(14) . . . . ?
N45 C46 C47 C52 24(3) . . . . ?
N45 C46 C47 C52' -3(3) . . . . ?
C46 C47 C48 C49 -177.0(15) . . . . ?
C46 C47 C52 C51 172(2) . . . . ?
C46 C47 C52 O53 -5(4) . . . . ?
C46 C47 C52' C51' -179(2) . . . . ?
C46 C47 C52' O53' 4(5) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C47 C52 O53 Zn2 147.1(18) . . . 5_676 ?
C47 C52 O53 Zn3 -38(3) . . . . ?
C47 C52' O53' Zn3 -13(6) . . . . ?
C48 C47 C52 C51 8(4) . . . . ?
C48 C47 C52 O53 -169(2) . . . . ?
C48 C47 C52' C51' -10(4) . . . . ?
C48 C47 C52' O53' 174(3) . . . . ?
C48 C49 C50 C51 17(3) . . . . ?
C48 C49 C50 C51' -14(3) . . . . ?
C49 C50 C51 C52 -20(4) . . . . ?
C49 C50 C51 O54 173(3) . . . . ?
C49 C50 C51' C52' 18(4) . . . . ?
C49 C50 C51' O54' -167(3) . . . . ?
C50 C51 C52 C47 7(4) . . . . ?
C50 C51 C52 O53 -176(2) . . . . ?
C50 C51 O54 Zn2 -159(3) . . . 5_676 ?
C50 C51 O54 C55 3(5) . . . . ?
C50 C51' C52' C47 -6(5) . . . . ?
C50 C51' C52' O53' 172(3) . . . . ?
C50 C51' O54' C56' 4(5) . . . . ?
C2 O1 C4 C5 9(3) . . . . ?
C2 O1 C4 C9 -172(2) . . . . ?
C2' O1 C4 C5 -13.3(19) . . . . ?
C2' O1 C4 C9 165.4(14) . . . . ?
C18' C17 C22 C21 -1(2) . . . . ?
C18' C17 C22 O23 179.0(16) . . . . ?
C18' C19 C20 C21 -3(4) . . . . ?
C27' C28 O29 Zn1 23(3) . . . . ?
C27' C28 O30' Zn3 168.2(15) . . . . ?
O30 C28 O29 Zn1 -159.7(14) . . . . ?
O30' Zn3 O53' C52' -111(3) . . . . ?
O30' C28 O29 Zn1 168.2(18) . . . . ?
C35 C34 C39 O40 -157(3) . . . . ?
C35 C34 C39 C38 7(5) . . . . ?
C35 C36 C37 C38 5(6) . . . . ?
C35' C34 C39 O40 161(3) . . . . ?
C35' C34 C39 C38' -14(4) . . . . ?
C35' C36' C37' C38' 7(9) . . . . ?
C36 C37 C38 C39 -7(6) . . . . ?
C36 C37 C38 C41 -166(3) . . . . ?
C36' C37' C38' C39 -2(9) . . . . ?
C36' C37' C38' C41 -178(5) . . . . ?
C38 C39 O40 Zn2 -128(3) . . . . ?
C38 C39 O40 Zn3 46(4) . . . . ?
C38 C41 N42 Zn3 -11(4) . . . . ?
C38 C41 N42 C43 166(3) . . . . ?
C38' C39 O40 Zn2 -151(4) . . . . ?
C38' C39 O40 Zn3 23(4) . . . . ?
C38' C41 N42 Zn3 12(4) . . . . ?
C38' C41 N42 C43 -172(3) . . . . ?
C51 C52 O53 Zn2 -30(3) . . . 5_676 ?
C51 C52 O53 Zn3 144(2) . . . . ?
C51 O54 C55 C56 72(4) . . . . ?
C51' C52' O53' Zn3 170(2) . . . . ?
C51' O54' C56' C55' 177(4) . . . . ?
C52 C47 C48 C49 -12(3) . . . . ?
C52 C51 O54 Zn2 34(3) . . . 5_676 ?
C52 C51 O54 C55 -164(3) . . . . ?
C52' C47 C48 C49 13(3) . . . . ?
C52' C51' O54' C56' 180(3) . . . . ?
O53 Zn2 O3 Zn2 86.7(7) 5_676 . . 5_676 ?
O53 Zn2 O40 Zn3 -175.2(13) 5_676 . . . ?
O53 Zn2 O40 C39 -1(2) 5_676 . . . ?
O53 Zn3 O30 C28 122(2) . . . . ?
O54 Zn2 O3 Zn2 113(2) 5_676 . . 5_676 ?
O54 Zn2 O40 Zn3 -135.8(8) 5_676 . . . ?
O54 Zn2 O40 C39 38.6(13) 5_676 . . . ?
O54 C51 C52 C47 176(2) . . . . ?
O54 C51 C52 O53 -7(4) . . . . ?
O54' C51' C52' C47 179(3) . . . . ?
O54' C51' C52' O53' -4(5) . . . . ?
C3 C28 O29 Zn1 -8(4) . . . . ?
C3 C28 O30 Zn3 175(2) . . . . ?

_refine_diff_density_max         2.108
_refine_diff_density_min         -4.410
_refine_diff_density_rms         0.264
#
_vrf_SHFSU01_mo_pg071021_0m_a_sq 
;
Problem:The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given   2.688
Additional refinement cycles may be required.
Response: Even after additional cycles of refinemente the absolute value of 
parameter shift to su ratio was not coming down. It may be because of many 
disordered atoms present or otherwise poorly behaved structures. Atomic sites 
assigned correctly that is proved (with 1H NMR spectral analysis) because 
composition of the ligand is known. 
;
_vrf_PLAT080_mo_pg071021_0m_a_sq 
;
Problem: Maximum Shift/Error ............................       2.69 Why ?
Response: Even after additional cycles of refinemente the absolute value of 
parameter shift to su ratio was not coming down. It may be because of many 
disordered atoms present or otherwise poorly behaved structures. Atomic sites 
assigned correctly that is proved (with 1H NMR spectral analysis) because 
composition of the ligand is known.
;
_vrf_PLAT203_mo_pg071021_0m_a_sq 
;
Problem: Negative Isotropic ADP for H3        ...........     -0.001 Report
Response: Due to poor data quality we could not refine well the H3 atom.
;
_vrf_PLAT213_mo_pg071021_0m_a_sq 
;
PROBLM: Atom C38' and C36' has ADP max/min Ratio ....    6.2 and 4.5 
prolat respectively. Atom C52 has ADP max/min Ratio .... 5.2 oblate 
Atom C36'            has ADP max/min Ratio .....        4.7 prolat                                                               
RESPONSE: C36' and C38' was treated as  two point disorder with C38 and 36 
respectively and thermal parameter was (U3 - U2 < U2 - U1) for C52 
respectively.
;
_vrf_PLAT234_mo_pg071021_0m_a_sq 
;
PROBLM: Large Hirshfeld Difference C19      --C20      .       0.36 Ang. 
RESPONSE: The data quality was very poor. Even after repeatation of the data 
collection gives the same result. Atomic sites assigned correctly that is 
proved (with 1H NMR spectral analysis) because composition of the ligand is 
known. 
;
_vrf_PLAT972_mo_pg071021_0m_a_sq 
;
PROBLM: Check Calcd Resid. Dens.  0.56Ang From Zn2            -4.33 eA-3
Check Calcd Resid. Dens.  0.59Ang From Zn2            -4.08 eA-3 
Check Calcd Resid. Dens.  0.60Ang From Zn2            -3.83 eA-3  
RESPONSE: The platon check revealed the absence of twin crystal. Since the 
ligand is known, so atoms were assigned correctly. 
;
_vrf_PLAT084_mo_pg071021_0m_a_sq 
;
PROBLM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report 
RESPONSE: Even after additional cycles of refinement, wR2 Value did not 
decrease.The platon check also revealed the absence of twin crystal. It may 
be because of very poor quality signle crystal X-ray data.
;
_vrf_PLAT201_mo_pg071021_0m_a_sq 
;
PROBLM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
              O30'      C1'       C2        C27'      C55'                etc.  
RESPONSE: These atoms were not refine   anisotropically due to minor disorder.
It was proved (by 1H NMR spectral analysis) because composition of the ligand 
is known.
;
_vrf_PLAT241_mo_pg071021_0m_a_sq 
;
PROBLM: High   'MainMol' Ueq as Compared to Neighbors of        O24 Check 
RESPONSE: The assigned atom (O24) was correct because the composition of the 
ligand is known and it is also proved with 1H NMR and HRMS spectral data 
analysis.  
;
_vrf_PLAT342_mo_pg071021_0m_a_sq 
;
PROBLM: Low Bond Precision on  C-C Bonds ...............     0.0274 Ang. 
RESPONSE: It is because of the presence of disordered atoms as well as 
poor quality signle crystal X-ray data. 
;
_vrf_PLAT780_mo_pg071021_0m_a_sq 
;
PROBLM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: The platon check revealed the absence of twin crystal. Since the
ligand is known, so atoms were assigned connected correctly. It may be due to 
the geometry listings (bonds, angles,torsions & H-bonds) deviates from ideal 
position because of disorder treatment of many atoms.
;
_vrf_PLAT973_mo_pg071021_0m_a_sq 
;
PROBLM: Check Calcd Positive Resid. Density on       Cd1       1.89 eA-3 
RESPONSE: The platon check revealed the absence of twin crystal. Since the 
ligand is known, so atoms were assigned correctly. It may be due to the 
repealed electron of heavy element Cd. 
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
