#------------------------------------------------------------------------------
#$Date: 2022-03-29 01:50:16 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709849
loop_
_publ_author_name
'Roy, Sourav'
'Dey, Arka'
'Gomila, Rosa M.'
'Ortega-Castro, Joaquin'
'Frontera, Antonio'
'Ray, Partha Pratim'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Insight into charge transportation in cadmium based semiconducting
 organic--inorganic hybrid materials and their application in the
 fabrication of photosensitive Schottky devices
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00197G
_journal_year                    2022
_chemical_formula_sum            'C49 H63 Cd3 I2 N5 O9'
_chemical_formula_weight         1457.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-11 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.589(12)
_cell_angle_beta                 103.555(9)
_cell_angle_gamma                101.798(10)
_cell_formula_units_Z            2
_cell_length_a                   11.792(9)
_cell_length_b                   14.624(12)
_cell_length_c                   16.775(13)
_cell_measurement_reflns_used    3628
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.0
_cell_volume                     2740(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25772
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.989
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.866
_refine_diff_density_min         -4.466
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12153
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+45.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7908
_reflns_number_total             12540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00197g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709849
_shelx_shelxl_version_number     2018/3
_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'
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 . . .
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'
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 . . ?
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 . ?
