# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2127904'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2021-12-11 deposited with the CCDC.	2022-03-09 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            'C49 H63 Cd3 I2 N5 O9'
_chemical_formula_weight         1457.08

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'

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

_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'

_cell_length_a                   11.792(9)
_cell_length_b                   14.624(12)
_cell_length_c                   16.775(13)
_cell_angle_alpha                92.589(12)
_cell_angle_beta                 103.555(9)
_cell_angle_gamma                101.798(10)
_cell_volume                     2740(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3628
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.2

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.335
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            25772
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12540
_reflns_number_gt                7908
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0860P)²+45.0183P] 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         12153
_refine_ls_number_parameters     623
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.2217
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
I2 I 0.71729(7) 1.10633(6) 0.84908(5) 0.0338(2) Uani 1 1 d . . . . .
Cd1 Cd 0.77525(7) 0.55580(6) 0.68913(5) 0.0250(2) Uani 1 1 d . . . . .
Cd3 Cd 0.53483(7) 0.95040(6) 0.78852(5) 0.0243(2) Uani 1 1 d . . . . .
I1 I 0.85506(11) 0.51897(9) 0.55384(6) 0.0614(3) Uani 1 1 d . . . . .
Cd2 Cd 0.59677(10) 0.73101(9) 0.72267(7) 0.0474(3) Uani 1 1 d . . . . .
O6 O 0.5500(7) 0.8110(6) 0.8324(4) 0.0258(17) Uani 1 1 d . . . . .
O2 O 0.7911(7) 0.7016(6) 0.7399(5) 0.0300(18) Uani 1 1 d . . . . .
O4 O 0.7669(7) 0.8787(6) 0.7611(4) 0.0247(17) Uani 1 1 d . . . . .
O8 O 0.6188(7) 0.6576(6) 0.8636(5) 0.0311(19) Uani 1 1 d . . . . .
O5 O 0.5094(8) 0.8531(6) 0.6739(4) 0.0296(18) Uani 1 1 d . . . . .
O1 O 0.5870(7) 0.5674(6) 0.6919(5) 0.0244(17) Uani 1 1 d . . . . .
O7 O 0.5502(9) 0.7365(7) 0.5670(5) 0.042(2) Uani 1 1 d . . . . .
N1 N 0.7140(8) 0.4124(7) 0.7335(6) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.3980(9) 1.0137(7) 0.6998(6) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.3934(7) 0.6273(6) 0.6893(6) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.4094(8) 0.9474(7) 0.8770(5) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.9443(8) 0.5669(7) 0.7985(6) 0.027(2) Uani 1 1 d . . . . .
C39 C 0.3934(9) 0.9278(8) 0.5680(7) 0.025(2) Uani 1 1 d . . . . .
C30 C 0.4267(10) 0.7955(9) 0.9302(7) 0.025(2) Uani 1 1 d . . . . .
C44 C 0.4637(10) 0.8604(8) 0.5952(7) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.8052(11) 0.3545(9) 0.7412(7) 0.030(3) Uani 1 1 d . . . . .
H14A H 0.831723 0.353810 0.690631 0.036 Uiso 1 1 calc R U . . .
H14B H 0.768333 0.290462 0.747389 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8729(10) 0.7579(9) 0.8017(7) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.3821(12) 0.7381(11) 0.9885(9) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.331630 0.758086 1.017226 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3618(11) 0.9964(9) 0.6188(7) 0.032(3) Uani 1 1 d . . . . .
H38 H 0.310593 1.031970 0.591536 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6124(11) 0.3765(8) 0.7473(7) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.603911 0.316247 0.764085 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5050(10) 0.7663(8) 0.8891(7) 0.024(2) Uani 1 1 d . . . . .
C25 C 0.6883(12) 0.5924(9) 0.8975(8) 0.034(3) Uani 1 1 d . . . . .
H25A H 0.734704 0.578157 0.859726 0.040 Uiso 1 1 calc R U . . .
H25B H 0.634815 0.534390 0.902979 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4833(11) 0.8006(9) 0.5346(7) 0.033(3) Uani 1 1 d . . . . .
C21 C 0.5015(10) 0.5086(8) 0.7144(6) 0.022(2) Uani 1 1 d . . . . .
C16 C 0.5085(10) 0.4182(9) 0.7400(7) 0.028(3) Uani 1 1 d . . . . .
C20 C 0.3931(10) 0.5388(9) 0.7149(8) 0.029(3) Uani 1 1 d . . . . .
C10 C 0.9961(11) 0.4831(9) 0.8003(8) 0.032(3) Uani 1 1 d . . . . .
H10A H 1.070132 0.496196 0.843111 0.038 Uiso 1 1 calc R U . . .
H10B H 1.016285 0.473396 0.748161 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9925(11) 0.3128(10) 0.8175(8) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.950612 0.256224 0.833965 0.056 Uiso 1 1 calc R U . . .
H13B H 1.068695 0.334626 0.856258 0.056 Uiso 1 1 calc R U . . .
H13C H 1.004368 0.300361 0.763740 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3537(12) 1.0865(9) 0.7379(8) 0.036(3) Uani 1 1 d . . . . .
H37A H 0.304199 1.113322 0.694770 0.043 Uiso 1 1 calc R U . . .
H37B H 0.421508 1.136030 0.765891 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8810(12) 0.4008(10) 0.8971(8) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.828449 0.443541 0.893140 0.054 Uiso 1 1 calc R U . . .
H12B H 0.951422 0.424661 0.940749 0.054 Uiso 1 1 calc R U . . .
H12C H 0.840761 0.340671 0.908520 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5393(11) 0.6807(9) 0.9078(7) 0.031(3) Uani 1 1 d . . . . .
C11 C 0.9166(10) 0.3903(9) 0.8153(7) 0.030(3) Uani 1 1 d . . . . .
C7 C 0.9702(11) 0.7319(9) 0.8562(7) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.3853(10) 0.8858(9) 0.9235(7) 0.029(3) Uani 1 1 d . . . . .
H32 H 0.336672 0.897232 0.957406 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9341(11) 0.9149(9) 0.8796(7) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.923593 0.975736 0.887214 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2995(11) 0.4821(11) 0.7368(10) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.229206 0.502768 0.733454 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8588(10) 0.8529(8) 0.8139(6) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.4347(14) 0.8026(11) 0.4498(8) 0.044(4) Uani 1 1 d . . . . .
H42 H 0.448354 0.760554 0.411720 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2795(12) 1.0516(10) 0.8011(8) 0.036(3) Uani 1 1 d . . . . .
C35 C 0.1809(11) 0.9672(10) 0.7607(9) 0.039(3) Uani 1 1 d . . . . .
H35A H 0.131924 0.983879 0.711711 0.058 Uiso 1 1 calc R U . . .
H35B H 0.132597 0.947558 0.798290 0.058 Uiso 1 1 calc R U . . .
H35C H 0.215743 0.916845 0.746619 0.058 Uiso 1 1 calc R U . . .
C9 C 1.0018(10) 0.6385(10) 0.8478(8) 0.036(3) Uani 1 1 d . . . . .
H9 H 1.072759 0.632180 0.883169 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2217(15) 1.1330(11) 0.8224(9) 0.051(4) Uani 1 1 d . . . . .
H36A H 0.282892 1.184178 0.853609 0.076 Uiso 1 1 calc R U . . .
H36B H 0.165573 1.111240 0.854352 0.076 Uiso 1 1 calc R U . . .
H36C H 0.180878 1.153872 0.772427 0.076 Uiso 1 1 calc R U . . .
C40 C 0.3465(12) 0.9275(11) 0.4804(8) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.300383 0.970531 0.462047 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3605(12) 1.0312(9) 0.8838(7) 0.031(3) Uani 1 1 d . . . . .
H33A H 0.426475 1.085123 0.903439 0.038 Uiso 1 1 calc R U . . .
H33B H 0.314066 1.023831 0.924646 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2791(11) 0.6559(10) 0.6609(8) 0.038(3) Uani 1 1 d . . . . .
H22A H 0.217562 0.601219 0.634638 0.046 Uiso 1 1 calc R U . . .
H22B H 0.286669 0.700149 0.620136 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4129(11) 0.3634(9) 0.7651(9) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.419939 0.305058 0.782943 0.047 Uiso 1 1 calc R U . . .
N5 N 0.9949(14) 0.7993(10) 0.4670(10) 0.064(4) Uani 1 1 d . . . . .
C23 C 0.2421(13) 0.6995(11) 0.7292(9) 0.047(4) Uani 1 1 d . . . . .
H23A H 0.160676 0.705267 0.710366 0.071 Uiso 1 1 calc R U . . .
H23B H 0.292948 0.760595 0.747386 0.071 Uiso 1 1 calc R U . . .
H23C H 0.248566 0.660925 0.774165 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3662(14) 0.8674(10) 0.4229(7) 0.042(3) Uani 1 1 d . . . . .
H41 H 0.334448 0.869748 0.366987 0.051 Uiso 1 1 calc R U . . .
C5 C 1.0279(13) 0.8839(11) 0.9354(8) 0.043(3) Uani 1 1 d . . . . .
H5 H 1.077125 0.924046 0.980306 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8030(14) 0.9360(13) 0.6986(10) 0.058(5) Uani 1 1 d . . . . .
H2A H 0.734613 0.958290 0.668781 0.069 Uiso 1 1 calc R U . . .
H2B H 0.864021 0.990437 0.726010 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4139(15) 0.6545(11) 1.0015(10) 0.054(5) Uani 1 1 d . . . . .
H28 H 0.382854 0.616894 1.038016 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7724(14) 0.6296(12) 0.9809(9) 0.052(4) Uani 1 1 d . . . . .
H24A H 0.824827 0.687531 0.976074 0.079 Uiso 1 1 calc R U . . .
H24B H 0.818880 0.584583 1.000024 0.079 Uiso 1 1 calc R U . . .
H24C H 0.726706 0.640365 1.019450 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3073(12) 0.3936(11) 0.7641(12) 0.056(5) Uani 1 1 d . . . . .
H18 H 0.244793 0.356509 0.780879 0.068 Uiso 1 1 calc R U . . .
C6 C 1.0447(11) 0.7952(10) 0.9225(8) 0.035(3) Uani 1 1 d . . . . .
H6 H 1.106748 0.776233 0.958256 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4921(15) 0.6247(11) 0.9611(10) 0.051(4) Uani 1 1 d . . . . .
H27 H 0.512375 0.567108 0.970003 0.062 Uiso 1 1 calc R U . . .
C45 C 0.571(2) 0.6621(16) 0.5109(10) 0.091(7) Uani 1 1 d . U . . .
H45A H 0.598476 0.613547 0.542814 0.109 Uiso 1 1 calc R U . . .
H45B H 0.497155 0.633548 0.470818 0.109 Uiso 1 1 calc R U . . .
O9 O 0.8992(14) 0.9078(12) 0.4205(10) 0.102(5) Uani 1 1 d . . . . .
C1 C 0.8490(18) 0.8878(14) 0.6398(11) 0.077(6) Uani 1 1 d . . . . .
H1A H 0.867917 0.929202 0.599724 0.115 Uiso 1 1 calc R U . . .
H1B H 0.789688 0.833293 0.612665 0.115 Uiso 1 1 calc R U . . .
H1C H 0.919948 0.868903 0.668249 0.115 Uiso 1 1 calc R U . . .
C48 C 0.929(4) 0.729(3) 0.4014(15) 0.172(17) Uani 1 1 d . . . . .
H48A H 0.983126 0.697535 0.382451 0.258 Uiso 1 1 calc R U . . .
H48B H 0.887226 0.757910 0.356861 0.258 Uiso 1 1 calc R U . . .
H48C H 0.872473 0.684297 0.420872 0.258 Uiso 1 1 calc R U . . .
C49 C 0.975(2) 0.8773(19) 0.4662(19) 0.119(11) Uani 1 1 d . . . . .
H49 H 1.026275 0.920878 0.507744 0.143 Uiso 1 1 calc R U . . .
C47 C 1.0890(19) 0.766(2) 0.525(2) 0.174(19) Uani 1 1 d . . . . .
H47A H 1.088007 0.784232 0.580512 0.260 Uiso 1 1 calc R U . . .
H47B H 1.165580 0.793223 0.515892 0.260 Uiso 1 1 calc R U . . .
H47C H 1.074530 0.698841 0.516434 0.260 Uiso 1 1 calc R U . . .
C46 C 0.660(3) 0.703(2) 0.4693(15) 0.124(10) Uani 1 1 d . U . . .
H46A H 0.672383 0.655725 0.433161 0.186 Uiso 1 1 calc R U . . .
H46B H 0.733294 0.730343 0.509189 0.186 Uiso 1 1 calc R U . . .
H46C H 0.632341 0.751247 0.437823 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cd3 2.7605(19) . ?
Cd1 O2 2.215(9) . ?
Cd1 O1 2.271(8) . ?
Cd1 N1 2.291(10) . ?
Cd1 N2 2.343(9) . ?
Cd1 I1 2.725(2) . ?
Cd3 O6 2.226(8) . ?
Cd3 O5 2.263(8) . ?
Cd3 N3 2.298(10) . ?
Cd3 N4 2.324(9) . ?
Cd2 O5 2.325(8) . ?
Cd2 O6 2.368(8) . ?
Cd2 O2 2.371(8) . ?
Cd2 O1 2.399(8) . ?
Cd2 O3 2.484(9) . ?
Cd2 O7 2.548(8) . ?
Cd2 O4 2.569(8) . ?
Cd2 O8 2.620(8) . ?
O6 C31 1.328(12) . ?
O2 C8 1.346(14) . ?
O4 C3 1.359(13) . ?
O4 C2 1.457(15) . ?
O8 C26 1.405(14) . ?
O8 C25 1.434(13) . ?
O5 C44 1.322(13) . ?
O1 C21 1.323(13) . ?
O7 C43 1.394(15) . ?
O7 C45 1.503(19) . ?
N1 C15 1.283(15) . ?
N1 C14 1.486(15) . ?
N3 C38 1.322(16) . ?
N3 C37 1.461(16) . ?
O3 C20 1.382(14) . ?
O3 C22 1.470(13) . ?
N4 C32 1.249(15) . ?
N4 C33 1.468(15) . ?
N2 C9 1.268(17) . ?
N2 C10 1.476(16) . ?
C39 C44 1.437(16) . ?
C39 C40 1.444(16) . ?
C39 C38 1.447(18) . ?
C30 C31 1.395(16) . ?
C30 C29 1.439(16) . ?
C30 C32 1.498(17) . ?
C44 C43 1.401(17) . ?
C14 C11 1.562(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 C7 1.420(16) . ?
C8 C3 1.444(17) . ?
C29 C28 1.363(19) . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C15 C16 1.459(16) . ?
C15 H15 0.9300 . ?
C31 C26 1.419(16) . ?
C25 C24 1.52(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C43 C42 1.408(16) . ?
C21 C16 1.421(16) . ?
C21 C20 1.436(15) . ?
C16 C17 1.405(16) . ?
C20 C19 1.372(17) . ?
C10 C11 1.551(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 C11 1.579(16) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 C34 1.566(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C12 C11 1.536(17) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 C27 1.376(17) . ?
C7 C6 1.407(17) . ?
C7 C9 1.496(19) . ?
C32 H32 0.9300 . ?
C4 C3 1.396(16) . ?
C4 C5 1.437(18) . ?
C4 H4 0.9300 . ?
C19 C18 1.41(2) . ?
C19 H19 0.9300 . ?
C42 C41 1.39(2) . ?
C42 H42 0.9300 . ?
C34 C35 1.517(19) . ?
C34 C36 1.554(19) . ?
C34 C33 1.568(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C9 H9 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C40 C41 1.37(2) . ?
C40 H40 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C22 C23 1.48(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C17 C18 1.400(18) . ?
C17 H17 0.9300 . ?
N5 C49 1.21(3) . ?
N5 C48 1.43(3) . ?
N5 C47 1.47(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C41 H41 0.9300 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C2 C1 1.45(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C28 C27 1.39(2) . ?
C28 H28 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C27 H27 0.9300 . ?
C45 C46 1.43(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
O9 C49 1.21(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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 Cd1 O1 74.1(3) . . ?
O2 Cd1 N1 133.0(3) . . ?
O1 Cd1 N1 81.7(3) . . ?
O2 Cd1 N2 81.7(3) . . ?
O1 Cd1 N2 129.5(3) . . ?
N1 Cd1 N2 83.7(4) . . ?
O2 Cd1 I1 121.4(2) . . ?
O1 Cd1 I1 127.1(2) . . ?
N1 Cd1 I1 105.4(3) . . ?
N2 Cd1 I1 103.3(2) . . ?
O6 Cd3 O5 74.3(3) . . ?
O6 Cd3 N3 138.1(3) . . ?
O5 Cd3 N3 81.5(3) . . ?
O6 Cd3 N4 82.9(3) . . ?
O5 Cd3 N4 128.2(3) . . ?
N3 Cd3 N4 85.9(3) . . ?
O6 Cd3 I2 120.3(2) . . ?
O5 Cd3 I2 127.2(2) . . ?
N3 Cd3 I2 101.7(3) . . ?
N4 Cd3 I2 104.6(3) . . ?
O5 Cd2 O6 70.6(3) . . ?
O5 Cd2 O2 133.9(3) . . ?
O6 Cd2 O2 119.5(3) . . ?
O5 Cd2 O1 141.9(3) . . ?
O6 Cd2 O1 130.9(3) . . ?
O2 Cd2 O1 69.1(3) . . ?
O5 Cd2 O3 88.3(3) . . ?
O6 Cd2 O3 89.6(3) . . ?
O2 Cd2 O3 133.2(3) . . ?
O1 Cd2 O3 64.3(3) . . ?
O5 Cd2 O7 64.6(3) . . ?
O6 Cd2 O7 134.6(3) . . ?
O2 Cd2 O7 97.1(3) . . ?
O1 Cd2 O7 85.0(3) . . ?
O3 Cd2 O7 82.7(3) . . ?
O5 Cd2 O4 75.0(3) . . ?
O6 Cd2 O4 77.0(3) . . ?
O2 Cd2 O4 65.5(3) . . ?
O1 Cd2 O4 134.5(3) . . ?
O3 Cd2 O4 161.2(3) . . ?
O7 Cd2 O4 97.3(3) . . ?
O5 Cd2 O8 131.6(3) . . ?
O6 Cd2 O8 61.8(3) . . ?
O2 Cd2 O8 80.4(3) . . ?
O1 Cd2 O8 73.9(3) . . ?
O3 Cd2 O8 83.5(3) . . ?
O7 Cd2 O8 158.2(3) . . ?
O4 Cd2 O8 101.1(3) . . ?
C31 O6 Cd3 130.0(7) . . ?
C31 O6 Cd2 122.5(7) . . ?
Cd3 O6 Cd2 103.7(3) . . ?
C8 O2 Cd1 132.0(7) . . ?
C8 O2 Cd2 112.9(7) . . ?
Cd1 O2 Cd2 109.0(3) . . ?
C3 O4 C2 114.1(9) . . ?
C3 O4 Cd2 105.8(7) . . ?
C2 O4 Cd2 121.6(9) . . ?
C26 O8 C25 116.6(8) . . ?
C26 O8 Cd2 112.3(6) . . ?
C25 O8 Cd2 130.8(7) . . ?
C44 O5 Cd3 131.6(8) . . ?
C44 O5 Cd2 124.3(7) . . ?
Cd3 O5 Cd2 103.9(3) . . ?
C21 O1 Cd1 130.7(7) . . ?
C21 O1 Cd2 115.6(7) . . ?
Cd1 O1 Cd2 106.1(3) . . ?
C43 O7 C45 120.3(10) . . ?
C43 O7 Cd2 116.9(7) . . ?
C45 O7 Cd2 121.7(7) . . ?
C15 N1 C14 118.8(10) . . ?
C15 N1 Cd1 128.6(8) . . ?
C14 N1 Cd1 112.5(7) . . ?
C38 N3 C37 117.1(10) . . ?
C38 N3 Cd3 127.5(8) . . ?
C37 N3 Cd3 115.2(8) . . ?
C20 O3 C22 119.4(10) . . ?
C20 O3 Cd2 112.8(6) . . ?
C22 O3 Cd2 126.8(8) . . ?
C32 N4 C33 116.3(10) . . ?
C32 N4 Cd3 127.6(8) . . ?
C33 N4 Cd3 115.9(7) . . ?
C9 N2 C10 118.1(10) . . ?
C9 N2 Cd1 127.8(8) . . ?
C10 N2 Cd1 113.5(7) . . ?
C44 C39 C40 117.4(11) . . ?
C44 C39 C38 127.4(10) . . ?
C40 C39 C38 115.2(10) . . ?
C31 C30 C29 119.6(11) . . ?
C31 C30 C32 126.5(10) . . ?
C29 C30 C32 113.8(10) . . ?
O5 C44 C43 119.7(11) . . ?
O5 C44 C39 122.7(11) . . ?
C43 C44 C39 117.6(10) . . ?
N1 C14 C11 113.7(10) . . ?
N1 C14 H14A 108.8 . . ?
C11 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O2 C8 C7 126.0(11) . . ?
O2 C8 C3 116.6(10) . . ?
C7 C8 C3 117.4(10) . . ?
C28 C29 C30 120.0(12) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N3 C38 C39 126.8(10) . . ?
N3 C38 H38 116.6 . . ?
C39 C38 H38 116.6 . . ?
N1 C15 C16 128.2(11) . . ?
N1 C15 H15 115.9 . . ?
C16 C15 H15 115.9 . . ?
O6 C31 C30 125.8(10) . . ?
O6 C31 C26 116.2(10) . . ?
C30 C31 C26 118.0(10) . . ?
O8 C25 C24 112.6(11) . . ?
O8 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
O8 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
O7 C43 C44 113.3(10) . . ?
O7 C43 C42 123.8(12) . . ?
C44 C43 C42 122.8(12) . . ?
O1 C21 C16 125.4(10) . . ?
O1 C21 C20 117.8(10) . . ?
C16 C21 C20 116.7(10) . . ?
C17 C16 C21 120.1(11) . . ?
C17 C16 C15 114.6(11) . . ?
C21 C16 C15 125.2(10) . . ?
C19 C20 O3 125.1(11) . . ?
C19 C20 C21 121.7(11) . . ?
O3 C20 C21 113.2(10) . . ?
N2 C10 C11 116.4(10) . . ?
N2 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C37 C34 114.6(10) . . ?
N3 C37 H37A 108.6 . . ?
C34 C37 H37A 108.6 . . ?
N3 C37 H37B 108.6 . . ?
C34 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
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 . . ?
C27 C26 O8 124.5(11) . . ?
C27 C26 C31 121.7(11) . . ?
O8 C26 C31 113.7(10) . . ?
C12 C11 C10 111.0(11) . . ?
C12 C11 C14 112.0(10) . . ?
C10 C11 C14 111.8(10) . . ?
C12 C11 C13 110.2(10) . . ?
C10 C11 C13 106.9(10) . . ?
C14 C11 C13 104.7(10) . . ?
C6 C7 C8 120.6(12) . . ?
C6 C7 C9 115.7(11) . . ?
C8 C7 C9 123.7(11) . . ?
N4 C32 C30 126.8(10) . . ?
N4 C32 H32 116.6 . . ?
C30 C32 H32 116.6 . . ?
C3 C4 C5 119.4(12) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C20 C19 C18 121.6(11) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O4 C3 C4 121.2(11) . . ?
O4 C3 C8 117.7(10) . . ?
C4 C3 C8 121.0(10) . . ?
C41 C42 C43 120.0(13) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C35 C34 C36 108.9(12) . . ?
C35 C34 C37 109.2(11) . . ?
C36 C34 C37 106.9(11) . . ?
C35 C34 C33 112.6(10) . . ?
C36 C34 C33 107.0(11) . . ?
C37 C34 C33 112.1(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C9 C7 128.3(11) . . ?
N2 C9 H9 115.8 . . ?
C7 C9 H9 115.8 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C40 C39 123.5(12) . . ?
C41 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
N4 C33 C34 114.3(10) . . ?
N4 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O3 C22 C23 112.3(11) . . ?
O3 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
O3 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C18 C17 C16 122.3(12) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C49 N5 C48 119(2) . . ?
C49 N5 C47 128(3) . . ?
C48 N5 C47 112(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C41 C42 118.6(11) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C6 C5 C4 119.9(12) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C2 O4 114.5(15) . . ?
C1 C2 H2A 108.6 . . ?
O4 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
O4 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C29 C28 C27 121.0(12) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C18 C19 117.4(12) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C5 C6 C7 121.5(12) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C26 C27 C28 119.6(12) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C46 C45 O7 110(2) . . ?
C46 C45 H45A 109.7 . . ?
O7 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
O7 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
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 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C49 N5 131(3) . . ?
O9 C49 H49 114.6 . . ?
N5 C49 H49 114.6 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         1.866
_refine_diff_density_min         -4.466
_refine_diff_density_rms         0.251



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2127905'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2021-12-11 deposited with the CCDC.	2022-03-09 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            'C25 H26.64 Cd N4 O4 S2'
_chemical_formula_weight         623.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.4120(13)
_cell_length_b                   23.504(3)
_cell_length_c                   11.4415(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.147(4)
_cell_angle_gamma                90
_cell_volume                     2764.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.096
_cell_measurement_theta_max      27.196

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1266.6
_exptl_transmission_factor_min   0.562
_exptl_transmission_factor_max   0.822
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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 D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32728
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5669
_reflns_number_gt                3453
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0135P)²+10.0131P] 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         5669
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
C23A C 0.2671(18) 0.0128(7) 0.5163(14) 0.083(7) Uani 0.546(16) 1 d . . P A 1
H23A H 0.274609 -0.021721 0.561564 0.125 Uiso 0.546(16) 1 calc R U P A 1
H23B H 0.214101 0.006193 0.440874 0.125 Uiso 0.546(16) 1 calc R U P A 1
H23C H 0.351968 0.025185 0.504506 0.125 Uiso 0.546(16) 1 calc R U P A 1
C23B C 0.075(2) 0.0220(8) 0.5200(18) 0.095(9) Uani 0.454(16) 1 d . . P A 2
Cd1 Cd 0.18726(5) 0.12549(2) 0.28015(5) 0.04788(17) Uani 1 1 d . . . . .
S2 S 0.4306(2) 0.10876(11) 0.3178(2) 0.0785(7) Uani 1 1 d . . . . .
S1 S -0.0693(3) 0.23939(12) 0.0043(2) 0.1001(9) Uani 1 1 d . . . . .
O1 O 0.3718(4) 0.53742(18) 0.2724(4) 0.0485(12) Uani 1 1 d . . . . .
O3 O 0.1393(5) 0.19898(18) 0.3821(4) 0.0527(12) Uani 1 1 d . . . . .
O2 O 0.5575(5) 0.6082(2) 0.2300(5) 0.0635(15) Uani 1 1 d . . . . .
N1 N 0.3029(7) 0.4429(3) 0.3620(6) 0.0515(17) Uani 1 1 d . . . . .
O4 O 0.2008(5) 0.1046(2) 0.5071(5) 0.0685(15) Uani 1 1 d . . . . .
N2 N 0.0406(7) 0.2996(3) 0.3649(7) 0.0579(18) Uani 1 1 d . . . . .
N4 N 0.4576(8) 0.0776(4) 0.0891(8) 0.095(3) Uani 1 1 d . . . . .
N3 N 0.1336(8) 0.1720(3) 0.1069(6) 0.087(3) Uani 1 1 d . . . . .
C9 C 0.4252(8) 0.4340(3) 0.3921(6) 0.0503(18) Uani 1 1 d . . . . .
H9 H 0.450402 0.400247 0.431555 0.049(19) Uiso 1 1 calc R . . . .
C1 C 0.7116(11) 0.6489(6) 0.1185(10) 0.104(3) Uani 1 1 d . . . . .
H1A H 0.773504 0.678984 0.115997 0.31(11) Uiso 1 1 calc R . . . .
H1B H 0.754749 0.612846 0.118733 0.11(4) Uiso 1 1 calc R . . . .
H1C H 0.644907 0.651409 0.050322 0.09(3) Uiso 1 1 calc R . . . .
C2 C 0.6541(9) 0.6543(4) 0.2236(9) 0.079(3) Uani 1 1 d . . . . .
H2A H 0.611580 0.690959 0.224024 0.07(3) Uiso 1 1 calc R . . . .
H2B H 0.721600 0.652334 0.292546 0.06(2) Uiso 1 1 calc R . . . .
C15 C 0.0252(8) 0.2929(3) 0.4725(9) 0.068(2) Uani 1 1 d . . . . .
H15 H -0.014388 0.322207 0.508093 0.06(2) Uiso 1 1 calc R . . . .
C12 C 0.2098(9) 0.3449(4) 0.2024(8) 0.080(3) Uani 1 1 d . . . . .
H12A H 0.282916 0.366638 0.186035 0.09(3) Uiso 1 1 calc R . . . .
H12B H 0.239966 0.313319 0.252532 0.09(3) Uiso 1 1 calc R . . . .
H12C H 0.161504 0.331024 0.129462 0.12(4) Uiso 1 1 calc R . . . .
C13 C 0.0689(11) 0.4316(4) 0.1845(10) 0.100(4) Uani 1 1 d . . . . .
H13A H 0.014160 0.454780 0.225062 0.12(5) Uiso 1 1 calc R . . . .
H13B H 0.139570 0.454129 0.165255 0.08(3) Uiso 1 1 calc R . . . .
H13C H 0.019064 0.416921 0.113054 0.08(3) Uiso 1 1 calc R . . . .
C20 C 0.0791(11) 0.1969(5) 0.7271(10) 0.105(4) Uani 1 1 d . . . . .
H20 H 0.068541 0.196994 0.806268 0.09(3) Uiso 1 1 calc R . . . .
C21 C 0.0439(10) 0.2425(5) 0.6598(9) 0.095(3) Uani 1 1 d . . . . .
H21 H 0.005892 0.273302 0.692065 0.06(2) Uiso 1 1 calc R . . . .
C19 C 0.1314(9) 0.1494(5) 0.6795(8) 0.087(3) Uani 1 1 d . . . . .
H19 H 0.153375 0.117556 0.726567 0.10(3) Uiso 1 1 calc R . . . .
C22 C 0.2143(11) 0.0515(4) 0.5723(12) 0.110(4) Uani 1 1 d . . . . .
C25 C 0.4430(7) 0.0892(3) 0.1831(9) 0.064(2) Uani 1 1 d . . . . .
C24 C 0.0475(9) 0.1997(3) 0.0671(7) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.7530(7) 0.4929(3) 0.3883(6) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.839358 0.483108 0.414180 0.06(2) Uiso 1 1 calc R . . . .
C4 C 0.7232(7) 0.5434(3) 0.3273(6) 0.0541(19) Uani 1 1 d . . . . .
H4 H 0.790186 0.567171 0.312536 0.043(19) Uiso 1 1 calc R . . . .
C17 C 0.1198(7) 0.1973(3) 0.4919(6) 0.0479(18) Uani 1 1 d . . . . .
C11 C 0.1229(7) 0.3823(3) 0.2641(6) 0.0538(19) Uani 1 1 d . . . . .
C6 C 0.6570(7) 0.4580(3) 0.4100(6) 0.0524(19) Uani 1 1 d . . . . .
H6 H 0.677608 0.424433 0.451882 0.019(14) Uiso 1 1 calc R . . . .
C10 C 0.1979(7) 0.4048(3) 0.3804(6) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.138415 0.424857 0.423044 0.05(2) Uiso 1 1 calc R . . . .
H10B H 0.233769 0.372926 0.428795 0.07(2) Uiso 1 1 calc R . . . .
C18 C 0.1507(7) 0.1492(3) 0.5638(7) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.5254(7) 0.4717(3) 0.3698(5) 0.0413(16) Uani 1 1 d . . . . .
C14 C 0.0054(8) 0.3492(3) 0.2916(8) 0.064(2) Uani 1 1 d . . . . .
H14A H -0.047678 0.374222 0.331580 0.06(2) Uiso 1 1 calc R . . . .
H14B H -0.046684 0.337230 0.217774 0.08(3) Uiso 1 1 calc R . . . .
C3 C 0.5980(7) 0.5587(3) 0.2888(6) 0.0479(17) Uani 1 1 d . . . . .
C16 C 0.0634(8) 0.2445(3) 0.5410(7) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.4920(6) 0.5235(3) 0.3088(6) 0.0411(16) Uani 1 1 d . . . . .
H1 H 0.290(6) 0.472(2) 0.329(5) 0.029(19) Uiso 1 1 d . . . . .
H2 H 0.074(7) 0.273(3) 0.336(6) 0.06(3) 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
C23A C22 1.284(17) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23B C22 1.63(2) . ?
C23B C23B 1.88(4) 3_556 ?
Cd1 O3 2.186(4) . ?
Cd1 O1 2.215(4) 2_545 ?
Cd1 N3 2.255(7) . ?
Cd1 S2 2.532(2) . ?
Cd1 O2 2.565(5) 2_545 ?
Cd1 O4 2.625(5) . ?
S2 C25 1.633(10) . ?
S1 C24 1.608(9) . ?
O1 C8 1.296(7) . ?
O3 C17 1.304(8) . ?
O2 C3 1.377(8) . ?
O2 C2 1.489(9) . ?
N1 C9 1.283(9) . ?
N1 C10 1.454(8) . ?
N1 H1 0.79(5) . ?
O4 C18 1.377(9) . ?
O4 C22 1.450(9) . ?
N2 C15 1.277(10) . ?
N2 C14 1.449(9) . ?
N2 H2 0.82(7) . ?
N4 C25 1.142(10) . ?
N3 C24 1.143(9) . ?
C9 C7 1.422(9) . ?
C9 H9 0.9300 . ?
C1 C2 1.431(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C16 1.401(11) . ?
C15 H15 0.9300 . ?
C12 C11 1.514(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C11 1.525(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 C21 1.334(13) . ?
C20 C19 1.391(13) . ?
C20 H20 0.9300 . ?
C21 C16 1.407(11) . ?
C21 H21 0.9300 . ?
C19 C18 1.370(11) . ?
C19 H19 0.9300 . ?
C5 C6 1.346(10) . ?
C5 C4 1.387(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.356(9) . ?
C4 H4 0.9300 . ?
C17 C18 1.406(9) . ?
C17 C16 1.413(10) . ?
C11 C14 1.523(10) . ?
C11 C10 1.526(9) . ?
C6 C7 1.412(9) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 C8 1.418(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 C8 1.427(9) . ?

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
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C23B C23B 169.7(18) . 3_556 ?
O3 Cd1 O1 143.70(17) . 2_545 ?
O3 Cd1 N3 92.3(2) . . ?
O1 Cd1 N3 101.2(2) 2_545 . ?
O3 Cd1 S2 109.84(14) . . ?
O1 Cd1 S2 97.37(12) 2_545 . ?
N3 Cd1 S2 109.0(2) . . ?
O3 Cd1 O2 80.79(16) . 2_545 ?
O1 Cd1 O2 66.94(15) 2_545 2_545 ?
N3 Cd1 O2 86.1(3) . 2_545 ?
S2 Cd1 O2 160.57(13) . 2_545 ?
O3 Cd1 O4 66.47(17) . . ?
O1 Cd1 O4 93.59(16) 2_545 . ?
N3 Cd1 O4 158.0(2) . . ?
S2 Cd1 O4 84.71(13) . . ?
O2 Cd1 O4 84.95(17) 2_545 . ?
C25 S2 Cd1 96.3(3) . . ?
C8 O1 Cd1 122.4(4) . 2 ?
C17 O3 Cd1 125.0(4) . . ?
C3 O2 C2 118.8(6) . . ?
C3 O2 Cd1 112.5(4) . 2 ?
C2 O2 Cd1 123.8(5) . 2 ?
C9 N1 C10 126.8(7) . . ?
C9 N1 H1 111(5) . . ?
C10 N1 H1 122(5) . . ?
C18 O4 C22 115.2(7) . . ?
C18 O4 Cd1 111.0(4) . . ?
C22 O4 Cd1 131.0(7) . . ?
C15 N2 C14 126.8(8) . . ?
C15 N2 H2 115(5) . . ?
C14 N2 H2 118(5) . . ?
C24 N3 Cd1 134.1(7) . . ?
N1 C9 C7 125.2(7) . . ?
N1 C9 H9 117.4 . . ?
C7 C9 H9 117.4 . . ?
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 . . ?
C1 C2 O2 110.7(9) . . ?
C1 C2 H2A 109.5 . . ?
O2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C15 C16 124.9(8) . . ?
N2 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C19 120.4(10) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 121.1(10) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C18 C19 C20 120.6(10) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C23A C22 O4 111.5(12) . . ?
O4 C22 C23B 99.7(10) . . ?
N4 C25 S2 176.0(9) . . ?
N3 C24 S1 176.5(9) . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 121.1(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
O3 C17 C18 122.1(7) . . ?
O3 C17 C16 119.9(7) . . ?
C18 C17 C16 118.0(7) . . ?
C12 C11 C14 111.0(7) . . ?
C12 C11 C13 110.7(8) . . ?
C14 C11 C13 106.2(7) . . ?
C12 C11 C10 110.3(7) . . ?
C14 C11 C10 108.3(6) . . ?
C13 C11 C10 110.3(7) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N1 C10 C11 112.3(6) . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C19 C18 O4 125.7(8) . . ?
C19 C18 C17 120.4(8) . . ?
O4 C18 C17 113.9(7) . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 C9 120.0(7) . . ?
C8 C7 C9 119.6(6) . . ?
N2 C14 C11 113.1(6) . . ?
N2 C14 H14A 109.0 . . ?
C11 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C11 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C4 C3 O2 125.9(7) . . ?
C4 C3 C8 121.5(7) . . ?
O2 C3 C8 112.5(6) . . ?
C15 C16 C21 119.8(9) . . ?
C15 C16 C17 120.8(7) . . ?
C21 C16 C17 119.3(8) . . ?
O1 C8 C7 121.6(6) . . ?
O1 C8 C3 122.3(6) . . ?
C7 C8 C3 116.1(6) . . ?

_refine_diff_density_max         1.270
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.101



