#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/29/1512953.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_1512953
loop_
_publ_author_name
'Jian Guo'
'Cheng-Peng Li'
'Miao Du'
_publ_section_title
;
 Solvent-regulated assemblies of silver(I) and cadmium(II) supramolecular
 complexes with versatile tripyridyltriazole multidentate ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              212
_journal_page_last               217
_journal_paper_doi               10.1016/j.ica.2012.10.014
_journal_volume                  395
_journal_year                    2013
_chemical_formula_sum            'C86 H90 Cd4 I8 N30 O6'
_chemical_formula_weight         3104.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.668(3)
_cell_angle_beta                 104.125(3)
_cell_angle_gamma                117.122(2)
_cell_formula_units_Z            1
_cell_length_a                   13.4040(19)
_cell_length_b                   14.696(2)
_cell_length_c                   17.140(4)
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.57
_cell_volume                     2757.5(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13842
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.223584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9667
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                5426
_reflns_number_total             9667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-395-212-217-4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C86 H90 Cd4 I8 N30 O6 '
_cod_database_code               1512953
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.89293(6) 0.86878(6) 0.73474(4) 0.0408(2) Uani 1 1 d .
Cd2 Cd 0.69716(7) 0.65397(7) 1.21480(5) 0.0541(2) Uani 1 1 d .
I1 I 1.06683(6) 1.03477(7) 0.88666(4) 0.0553(2) Uani 1 1 d .
I2 I 0.84141(8) 0.61191(8) 1.14559(6) 0.0861(3) Uani 1 1 d .
I3 I 0.81599(7) 0.82940(7) 1.35983(5) 0.0655(3) Uani 1 1 d .
O1 O 0.7431(7) 0.7183(7) 0.6104(5) 0.060(2) Uani 1 1 d .
O2 O 0.9020(9) 0.7257(8) 0.7783(6) 0.087(3) Uani 1 1 d .
O3 O 1.088(3) 0.625(2) 0.383(2) 0.41(2) Uani 1 1 d .
N1 N 0.8395(7) 0.9687(7) 0.6534(5) 0.038(2) Uani 1 1 d .
N2 N 0.9771(7) 1.1350(7) 0.3325(5) 0.039(2) Uani 1 1 d .
N3 N 0.6829(8) 1.2123(8) 0.4242(5) 0.055(3) Uani 1 1 d .
N4 N 0.6229(8) 1.2185(8) 0.4784(5) 0.056(3) Uani 1 1 d .
N5 N 0.7231(7) 1.1391(7) 0.5204(5) 0.038(2) Uani 1 1 d .
N6 N 0.5761(8) 1.0719(9) 0.6255(6) 0.064(3) Uani 1 1 d .
N7 N 0.7298(7) 0.8342(7) 0.7813(5) 0.047(2) Uani 1 1 d .
N8 N 0.4070(8) 0.8851(8) 0.8421(5) 0.054(2) Uani 1 1 d .
N9 N 0.3328(8) 0.8839(7) 0.8852(5) 0.052(2) Uani 1 1 d .
N10 N 0.4417(6) 0.8208(6) 0.9461(4) 0.0336(18) Uani 1 1 d .
N11 N 0.2995(8) 0.7713(9) 1.0550(6) 0.068(3) Uani 1 1 d .
N12 N 0.6016(7) 0.7116(7) 1.1204(5) 0.044(2) Uani 1 1 d .
N13 N 0.6792(17) 0.5556(12) 0.5208(16) 0.221(13) Uani 1 1 d D
N14 N 0.8835(16) 0.6025(15) 0.8462(10) 0.155(7) Uani 1 1 d .
N15 N 0.9266(16) 0.4708(15) 0.3520(12) 0.156(7) Uani 1 1 d .
I4 I 0.49730(10) 0.47313(9) 1.21027(7) 0.0993(4) Uani 1 1 d .
C1 C 0.7243(9) 0.9765(9) 0.5256(6) 0.044(3) Uani 1 1 d .
H1 H 0.6712 0.9417 0.4694 0.053 Uiso 1 1 calc R
C2 C 0.7652(9) 0.9231(9) 0.5725(6) 0.041(2) Uani 1 1 d .
H2 H 0.7389 0.8514 0.5455 0.049 Uiso 1 1 calc R
C3 C 0.8810(9) 1.0723(9) 0.6894(6) 0.043(3) Uani 1 1 d .
H3 H 0.9354 1.1060 0.7453 0.051 Uiso 1 1 calc R
C4 C 0.8472(8) 1.1334(8) 0.6477(5) 0.039(2) Uani 1 1 d .
H4 H 0.8792 1.2064 0.6746 0.047 Uiso 1 1 calc R
C5 C 0.7657(8) 1.0824(9) 0.5662(6) 0.037(2) Uani 1 1 d .
C6 C 0.9290(9) 1.1602(9) 0.4572(6) 0.048(3) Uani 1 1 d .
H6 H 0.9512 1.1726 0.5155 0.057 Uiso 1 1 calc R
C7 C 1.0025(9) 1.1522(10) 0.4154(6) 0.055(3) Uani 1 1 d .
H7 H 1.0740 1.1592 0.4474 0.066 Uiso 1 1 calc R
C8 C 0.8731(9) 1.1254(9) 0.2886(6) 0.047(3) Uani 1 1 d .
H8 H 0.8532 1.1135 0.2305 0.056 Uiso 1 1 calc R
C9 C 0.7937(9) 1.1319(9) 0.3247(6) 0.045(3) Uani 1 1 d .
H9 H 0.7227 1.1245 0.2912 0.054 Uiso 1 1 calc R
C10 C 0.8207(8) 1.1493(8) 0.4100(6) 0.037(2) Uani 1 1 d .
C11 C 0.7431(8) 1.1659(9) 0.4506(6) 0.040(2) Uani 1 1 d .
C12 C 0.6470(9) 1.1745(9) 0.5363(6) 0.048(3) Uani 1 1 d .
C13 C 0.5982(9) 1.1603(11) 0.6030(6) 0.052(3) Uani 1 1 d .
C14 C 0.5286(11) 1.0587(12) 0.6872(8) 0.079(4) Uani 1 1 d .
H14 H 0.5136 0.9986 0.7047 0.095 Uiso 1 1 calc R
C15 C 0.5025(13) 1.1296(16) 0.7241(8) 0.098(6) Uani 1 1 d .
H15 H 0.4686 1.1171 0.7653 0.118 Uiso 1 1 calc R
C16 C 0.5262(14) 1.2213(15) 0.7002(9) 0.095(5) Uani 1 1 d .
H16 H 0.5098 1.2712 0.7259 0.114 Uiso 1 1 calc R
C17 C 0.5747(11) 1.2365(11) 0.6376(8) 0.073(4) Uani 1 1 d .
H17 H 0.5909 1.2962 0.6195 0.087 Uiso 1 1 calc R
C18 C 0.5384(8) 0.8166(9) 0.7603(6) 0.049(3) Uani 1 1 d .
H18 H 0.4662 0.8025 0.7226 0.059 Uiso 1 1 calc R
C19 C 0.6256(9) 0.8175(9) 0.7315(6) 0.050(3) Uani 1 1 d .
H19 H 0.6111 0.8058 0.6738 0.060 Uiso 1 1 calc R
C20 C 0.7470(9) 0.8498(9) 0.8631(6) 0.050(3) Uani 1 1 d .
H20 H 0.8191 0.8618 0.8993 0.060 Uiso 1 1 calc R
C21 C 0.6643(8) 0.8494(8) 0.8976(6) 0.043(3) Uani 1 1 d .
H21 H 0.6790 0.8575 0.9550 0.052 Uiso 1 1 calc R
C22 C 0.5590(8) 0.8367(8) 0.8458(6) 0.039(2) Uani 1 1 d .
C23 C 0.4694(8) 0.8449(8) 0.8784(5) 0.038(2) Uani 1 1 d .
C24 C 0.3533(8) 0.8445(8) 0.9471(6) 0.041(2) Uani 1 1 d .
C25 C 0.2885(9) 0.8296(9) 1.0067(7) 0.051(3) Uani 1 1 d .
C26 C 0.2338(11) 0.7525(13) 1.1054(8) 0.091(5) Uani 1 1 d .
H26 H 0.2385 0.7101 1.1391 0.110 Uiso 1 1 calc R
C27 C 0.1603(13) 0.7933(14) 1.1090(10) 0.097(5) Uani 1 1 d .
H27 H 0.1171 0.7793 1.1449 0.116 Uiso 1 1 calc R
C28 C 0.1515(14) 0.8550(14) 1.0588(11) 0.104(6) Uani 1 1 d .
H28 H 0.1025 0.8837 1.0600 0.125 Uiso 1 1 calc R
C29 C 0.2179(12) 0.8735(12) 1.0062(9) 0.084(4) Uani 1 1 d .
H29 H 0.2143 0.9149 0.9713 0.100 Uiso 1 1 calc R
C30 C 0.4945(8) 0.7810(8) 1.0062(6) 0.035(2) Uani 1 1 d .
C31 C 0.4545(10) 0.6756(9) 0.9877(6) 0.051(3) Uani 1 1 d .
H31 H 0.3918 0.6260 0.9370 0.061 Uiso 1 1 calc R
C32 C 0.5092(12) 0.6420(10) 1.0464(7) 0.066(3) Uani 1 1 d .
H32 H 0.4812 0.5686 1.0343 0.079 Uiso 1 1 calc R
C33 C 0.6414(8) 0.8156(9) 1.1363(6) 0.040(2) Uani 1 1 d .
H33 H 0.7059 0.8640 1.1865 0.048 Uiso 1 1 calc R
C34 C 0.5906(8) 0.8571(8) 1.0805(6) 0.039(2) Uani 1 1 d .
H34 H 0.6196 0.9306 1.0928 0.047 Uiso 1 1 calc R
C35 C 0.7140(17) 0.6290(15) 0.5961(13) 0.138(8) Uani 1 1 d .
H35 H 0.7145 0.6037 0.6423 0.166 Uiso 1 1 calc R
C36 C 0.640(4) 0.583(4) 0.4498(19) 0.40(3) Uani 1 1 d DU
H36A H 0.5990 0.6211 0.4538 0.594 Uiso 1 1 d R
H36B H 0.5906 0.5178 0.4017 0.594 Uiso 1 1 d R
H36C H 0.7145 0.6274 0.4430 0.594 Uiso 1 1 d R
C37 C 0.637(4) 0.448(3) 0.523(2) 0.35(2) Uani 1 1 d U
H37A H 0.6090 0.4048 0.4651 0.527 Uiso 1 1 d R
H37B H 0.5721 0.4228 0.5438 0.527 Uiso 1 1 d R
H37C H 0.7017 0.4437 0.5573 0.527 Uiso 1 1 d R
C38 C 0.8868(16) 0.6893(15) 0.8304(12) 0.113(5) Uani 1 1 d U
H38 H 0.8738 0.7285 0.8711 0.136 Uiso 1 1 calc R
C39 C 0.846(3) 0.569(2) 0.9138(18) 0.247(13) Uani 1 1 d U
H39A H 0.8444 0.6249 0.9513 0.370 Uiso 1 1 d R
H39B H 0.8988 0.5506 0.9456 0.370 Uiso 1 1 d R
H39C H 0.7658 0.5067 0.8873 0.370 Uiso 1 1 d R
C40 C 0.976(4) 0.587(3) 0.834(3) 0.36(2) Uani 1 1 d U
H40A H 1.0450 0.6070 0.8825 0.538 Uiso 1 1 d R
H40B H 1.0011 0.6176 0.7928 0.538 Uiso 1 1 d R
H40C H 0.9283 0.5092 0.8100 0.538 Uiso 1 1 d R
C41 C 0.981(3) 0.569(3) 0.3608(17) 0.175(10) Uani 1 1 d U
H41 H 0.9358 0.6012 0.3489 0.209 Uiso 1 1 calc R
C42 C 0.802(2) 0.396(2) 0.3055(15) 0.192(10) Uani 1 1 d U
H42A H 0.7615 0.4347 0.2936 0.287 Uiso 1 1 d R
H42B H 0.7677 0.3513 0.3378 0.287 Uiso 1 1 d R
H42C H 0.7922 0.3516 0.2530 0.287 Uiso 1 1 d R
C43 C 1.003(3) 0.431(2) 0.3911(19) 0.258(14) Uani 1 1 d U
H43A H 1.0828 0.4764 0.3933 0.388 Uiso 1 1 d R
H43B H 0.9714 0.3581 0.3574 0.388 Uiso 1 1 d R
H43C H 1.0039 0.4331 0.4477 0.388 Uiso 1 1 d R
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'
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
N2 Cd1 N7 167.4(3) 2_776 .
N2 Cd1 O2 85.2(3) 2_776 .
N7 Cd1 O2 89.5(3) . .
N2 Cd1 O1 83.0(3) 2_776 .
N7 Cd1 O1 84.8(3) . .
O2 Cd1 O1 80.3(3) . .
N2 Cd1 N1 92.5(2) 2_776 .
N7 Cd1 N1 89.2(3) . .
O2 Cd1 N1 162.9(3) . .
O1 Cd1 N1 82.6(3) . .
N2 Cd1 I1 98.0(2) 2_776 .
N7 Cd1 I1 93.9(2) . .
O2 Cd1 I1 95.9(2) . .
O1 Cd1 I1 176.01(19) . .
N1 Cd1 I1 101.2(2) . .
N12 Cd2 I2 106.36(19) . .
N12 Cd2 I3 101.2(2) . .
I2 Cd2 I3 115.44(4) . .
N12 Cd2 I4 99.0(2) . .
I2 Cd2 I4 114.57(5) . .
I3 Cd2 I4 117.03(4) . .
C35 O1 Cd1 129.0(10) . .
C38 O2 Cd1 137.6(11) . .
C3 N1 C2 117.3(8) . .
C3 N1 Cd1 120.2(6) . .
C2 N1 Cd1 122.4(7) . .
C7 N2 C8 116.1(7) . .
C7 N2 Cd1 123.3(6) . 2_776
C8 N2 Cd1 120.5(6) . 2_776
C11 N3 N4 108.1(7) . .
C12 N4 N3 107.8(7) . .
C11 N5 C12 105.3(7) . .
C11 N5 C5 128.2(7) . .
C12 N5 C5 126.5(7) . .
C13 N6 C14 116.9(11) . .
C20 N7 C19 116.4(8) . .
C20 N7 Cd1 120.0(6) . .
C19 N7 Cd1 122.6(6) . .
C23 N8 N9 107.6(7) . .
C24 N9 N8 107.4(7) . .
C23 N10 C24 104.7(7) . .
C23 N10 C30 128.1(7) . .
C24 N10 C30 127.2(7) . .
C25 N11 C26 116.9(10) . .
C33 N12 C32 118.0(8) . .
C33 N12 Cd2 119.9(6) . .
C32 N12 Cd2 122.0(7) . .
C35 N13 C36 114(2) . .
C35 N13 C37 114(3) . .
C36 N13 C37 125(3) . .
C38 N14 C40 115(2) . .
C38 N14 C39 120(2) . .
C40 N14 C39 115(2) . .
C41 N15 C42 126(2) . .
C41 N15 C43 115(2) . .
C42 N15 C43 119(2) . .
C5 C1 C2 117.0(9) . .
C5 C1 H1 121.5 . .
C2 C1 H1 121.5 . .
N1 C2 C1 123.8(9) . .
N1 C2 H2 118.1 . .
C1 C2 H2 118.1 . .
N1 C3 C4 123.3(9) . .
N1 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C5 C4 C3 117.8(10) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
C4 C5 C1 120.6(9) . .
C4 C5 N5 120.9(9) . .
C1 C5 N5 118.5(8) . .
C7 C6 C10 118.7(8) . .
C7 C6 H6 120.6 . .
C10 C6 H6 120.6 . .
N2 C7 C6 124.1(8) . .
N2 C7 H7 118.0 . .
C6 C7 H7 118.0 . .
N2 C8 C9 124.0(9) . .
N2 C8 H8 118.0 . .
C9 C8 H8 118.0 . .
C10 C9 C8 119.3(8) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C6 117.8(8) . .
C9 C10 C11 120.1(8) . .
C6 C10 C11 121.9(8) . .
N3 C11 N5 109.9(7) . .
N3 C11 C10 123.3(8) . .
N5 C11 C10 126.8(7) . .
N4 C12 N5 108.9(8) . .
N4 C12 C13 125.9(9) . .
N5 C12 C13 125.1(9) . .
N6 C13 C17 124.3(10) . .
N6 C13 C12 117.5(10) . .
C17 C13 C12 118.2(11) . .
C15 C14 N6 122.4(14) . .
C15 C14 H14 118.8 . .
N6 C14 H14 118.8 . .
C14 C15 C16 120.1(13) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 118.5(13) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C13 C17 C16 117.8(13) . .
C13 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
C19 C18 C22 119.2(8) . .
C19 C18 H18 120.4 . .
C22 C18 H18 120.4 . .
N7 C19 C18 123.9(9) . .
N7 C19 H19 118.0 . .
C18 C19 H19 118.0 . .
N7 C20 C21 123.8(8) . .
N7 C20 H20 118.1 . .
C21 C20 H20 118.1 . .
C20 C21 C22 119.1(9) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C18 C22 C21 117.5(8) . .
C18 C22 C23 119.4(8) . .
C21 C22 C23 123.1(8) . .
N8 C23 N10 110.4(7) . .
N8 C23 C22 120.1(8) . .
N10 C23 C22 129.5(7) . .
N9 C24 N10 109.9(8) . .
N9 C24 C25 123.0(8) . .
N10 C24 C25 127.1(8) . .
N11 C25 C29 124.2(10) . .
N11 C25 C24 117.4(9) . .
C29 C25 C24 118.3(10) . .
N11 C26 C27 122.9(13) . .
N11 C26 H26 118.6 . .
C27 C26 H26 118.6 . .
C28 C27 C26 119.1(12) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C27 C28 C29 118.2(13) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C25 C29 C28 118.7(13) . .
C25 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C31 C30 C34 122.0(9) . .
C31 C30 N10 120.4(9) . .
C34 C30 N10 117.6(9) . .
C30 C31 C32 118.1(10) . .
C30 C31 H31 120.9 . .
C32 C31 H31 120.9 . .
N12 C32 C31 122.8(10) . .
N12 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
N12 C33 C34 123.2(9) . .
N12 C33 H33 118.4 . .
C34 C33 H33 118.4 . .
C30 C34 C33 115.9(9) . .
C30 C34 H34 122.0 . .
C33 C34 H34 122.0 . .
O1 C35 N13 128.4(19) . .
O1 C35 H35 115.8 . .
N13 C35 H35 115.8 . .
N13 C36 H36A 117.5 . .
N13 C36 H36B 108.3 . .
H36A C36 H36B 109.5 . .
N13 C36 H36C 102.2 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N13 C37 H37A 105.1 . .
N13 C37 H37B 112.9 . .
H37A C37 H37B 109.5 . .
N13 C37 H37C 110.3 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O2 C38 N14 133.9(19) . .
O2 C38 H38 113.0 . .
N14 C38 H38 113.0 . .
N14 C39 H39A 111.9 . .
N14 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N14 C39 H39C 106.9 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N14 C40 H40A 120.3 . .
N14 C40 H40B 109.8 . .
H40A C40 H40B 109.5 . .
N14 C40 H40C 97.6 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O3 C41 N15 124(3) . .
O3 C41 H41 117.9 . .
N15 C41 H41 117.9 . .
N15 C42 H42A 109.5 . .
N15 C42 H42B 110.0 . .
H42A C42 H42B 109.5 . .
N15 C42 H42C 109.0 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N15 C43 H43A 108.5 . .
N15 C43 H43B 109.7 . .
H43A C43 H43B 109.5 . .
N15 C43 H43C 110.2 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.326(7) 2_776
Cd1 N7 2.377(7) .
Cd1 O2 2.389(8) .
Cd1 O1 2.397(9) .
Cd1 N1 2.403(7) .
Cd1 I1 2.8078(11) .
Cd2 N12 2.326(7) .
Cd2 I2 2.7370(12) .
Cd2 I3 2.7447(12) .
Cd2 I4 2.7538(14) .
O1 C35 1.147(17) .
O2 C38 1.130(18) .
O3 C41 1.20(3) .
N1 C3 1.324(12) .
N1 C2 1.330(11) .
N2 C7 1.329(11) .
N2 C8 1.342(11) .
N2 Cd1 2.326(7) 2_776
N3 C11 1.322(10) .
N3 N4 1.385(10) .
N4 C12 1.325(12) .
N5 C11 1.369(10) .
N5 C12 1.400(10) .
N5 C5 1.439(11) .
N6 C13 1.340(14) .
N6 C14 1.359(13) .
N7 C20 1.327(11) .
N7 C19 1.332(11) .
N8 C23 1.325(10) .
N8 N9 1.372(10) .
N9 C24 1.321(11) .
N10 C23 1.357(10) .
N10 C24 1.381(10) .
N10 C30 1.459(10) .
N11 C25 1.318(13) .
N11 C26 1.351(13) .
N12 C33 1.319(12) .
N12 C32 1.353(13) .
N13 C35 1.35(2) .
N13 C36 1.398(5) .
N13 C37 1.42(4) .
N14 C38 1.332(19) .
N14 C40 1.41(4) .
N14 C39 1.44(3) .
N15 C41 1.25(3) .
N15 C42 1.42(3) .
N15 C43 1.47(3) .
C1 C5 1.368(13) .
C1 C2 1.398(12) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.397(12) .
C3 H3 0.9300 .
C4 C5 1.366(12) .
C4 H4 0.9300 .
C6 C7 1.385(12) .
C6 C10 1.400(12) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.386(12) .
C8 H8 0.9300 .
C9 C10 1.366(12) .
C9 H9 0.9300 .
C10 C11 1.468(11) .
C12 C13 1.448(13) .
C13 C17 1.376(15) .
C14 C15 1.352(18) .
C14 H14 0.9300 .
C15 C16 1.39(2) .
C15 H15 0.9300 .
C16 C17 1.383(17) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.371(12) .
C18 C22 1.375(12) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.376(12) .
C20 H20 0.9300 .
C21 C22 1.382(12) .
C21 H21 0.9300 .
C22 C23 1.484(11) .
C24 C25 1.477(13) .
C25 C29 1.365(13) .
C26 C27 1.375(17) .
C26 H26 0.9300 .
C27 C28 1.373(19) .
C27 H27 0.9300 .
C28 C29 1.390(17) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.335(13) .
C30 C34 1.393(13) .
C31 C32 1.389(13) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.416(12) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
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
N2 Cd1 O1 C35 83.2(17) 2_776
N7 Cd1 O1 C35 -93.5(17) .
O2 Cd1 O1 C35 -3.1(17) .
N1 Cd1 O1 C35 176.7(17) .
N2 Cd1 O2 C38 157.3(18) 2_776
N7 Cd1 O2 C38 -34.2(18) .
O1 Cd1 O2 C38 -119.0(18) .
N1 Cd1 O2 C38 -119.7(18) .
I1 Cd1 O2 C38 59.7(18) .
N2 Cd1 N1 C3 -106.6(7) 2_776
N7 Cd1 N1 C3 85.9(7) .
O2 Cd1 N1 C3 171.4(8) .
O1 Cd1 N1 C3 170.8(7) .
I1 Cd1 N1 C3 -8.0(7) .
N2 Cd1 N1 C2 75.7(7) 2_776
N7 Cd1 N1 C2 -91.8(7) .
O2 Cd1 N1 C2 -6.2(13) .
O1 Cd1 N1 C2 -6.9(7) .
I1 Cd1 N1 C2 174.4(6) .
C11 N3 N4 C12 -0.7(12) .
N2 Cd1 N7 C20 130.0(12) 2_776
O2 Cd1 N7 C20 64.8(8) .
O1 Cd1 N7 C20 145.1(8) .
N1 Cd1 N7 C20 -132.2(8) .
I1 Cd1 N7 C20 -31.1(8) .
N2 Cd1 N7 C19 -62.0(16) 2_776
O2 Cd1 N7 C19 -127.2(9) .
O1 Cd1 N7 C19 -46.9(9) .
N1 Cd1 N7 C19 35.7(9) .
I1 Cd1 N7 C19 136.9(8) .
C23 N8 N9 C24 0.8(12) .
I2 Cd2 N12 C33 -100.9(7) .
I3 Cd2 N12 C33 20.1(7) .
I4 Cd2 N12 C33 140.1(7) .
I2 Cd2 N12 C32 75.5(8) .
I3 Cd2 N12 C32 -163.5(8) .
I4 Cd2 N12 C32 -43.5(8) .
C3 N1 C2 C1 -3.4(14) .
Cd1 N1 C2 C1 174.3(7) .
C5 C1 C2 N1 1.0(14) .
C2 N1 C3 C4 2.3(14) .
Cd1 N1 C3 C4 -175.5(7) .
N1 C3 C4 C5 1.1(14) .
C3 C4 C5 C1 -3.6(14) .
C3 C4 C5 N5 177.6(8) .
C2 C1 C5 C4 2.6(14) .
C2 C1 C5 N5 -178.5(8) .
C11 N5 C5 C4 113.0(11) .
C12 N5 C5 C4 -70.1(13) .
C11 N5 C5 C1 -65.9(13) .
C12 N5 C5 C1 111.0(11) .
C8 N2 C7 C6 0.0(16) .
Cd1 N2 C7 C6 176.5(8) 2_776
C10 C6 C7 N2 0.3(17) .
C7 N2 C8 C9 -0.2(16) .
Cd1 N2 C8 C9 -176.9(8) 2_776
N2 C8 C9 C10 0.1(17) .
C8 C9 C10 C6 0.2(15) .
C8 C9 C10 C11 174.7(10) .
C7 C6 C10 C9 -0.4(16) .
C7 C6 C10 C11 -174.7(10) .
N4 N3 C11 N5 1.1(12) .
N4 N3 C11 C10 -177.8(10) .
C12 N5 C11 N3 -1.1(11) .
C5 N5 C11 N3 176.4(9) .
C12 N5 C11 C10 177.8(10) .
C5 N5 C11 C10 -4.7(17) .
C9 C10 C11 N3 -31.5(16) .
C6 C10 C11 N3 142.7(11) .
C9 C10 C11 N5 149.8(11) .
C6 C10 C11 N5 -36.0(16) .
N3 N4 C12 N5 0.0(12) .
N3 N4 C12 C13 -177.2(11) .
C11 N5 C12 N4 0.6(11) .
C5 N5 C12 N4 -176.9(10) .
C11 N5 C12 C13 177.9(11) .
C5 N5 C12 C13 0.4(16) .
C14 N6 C13 C17 -0.7(17) .
C14 N6 C13 C12 -179.0(9) .
N4 C12 C13 N6 145.3(11) .
N5 C12 C13 N6 -31.5(16) .
N4 C12 C13 C17 -33.1(17) .
N5 C12 C13 C17 150.1(11) .
C13 N6 C14 C15 1.0(18) .
N6 C14 C15 C16 -1(2) .
C14 C15 C16 C17 1(2) .
N6 C13 C17 C16 0.6(19) .
C12 C13 C17 C16 178.9(11) .
C15 C16 C17 C13 -1(2) .
C20 N7 C19 C18 0.5(17) .
Cd1 N7 C19 C18 -167.9(8) .
C22 C18 C19 N7 1.8(18) .
C19 N7 C20 C21 0.1(16) .
Cd1 N7 C20 C21 168.8(8) .
N7 C20 C21 C22 -2.9(17) .
C19 C18 C22 C21 -4.5(16) .
C19 C18 C22 C23 174.9(10) .
C20 C21 C22 C18 5.0(16) .
C20 C21 C22 C23 -174.4(10) .
N9 N8 C23 N10 -2.2(12) .
N9 N8 C23 C22 -179.4(9) .
C24 N10 C23 N8 2.6(11) .
C30 N10 C23 N8 -176.2(9) .
C24 N10 C23 C22 179.5(10) .
C30 N10 C23 C22 0.7(17) .
C18 C22 C23 N8 -33.1(15) .
C21 C22 C23 N8 146.3(10) .
C18 C22 C23 N10 150.3(11) .
C21 C22 C23 N10 -30.3(17) .
N8 N9 C24 N10 0.8(12) .
N8 N9 C24 C25 -179.2(10) .
C23 N10 C24 N9 -2.1(11) .
C30 N10 C24 N9 176.8(9) .
C23 N10 C24 C25 177.9(10) .
C30 N10 C24 C25 -3.3(16) .
C26 N11 C25 C29 1.6(19) .
C26 N11 C25 C24 -175.9(11) .
N9 C24 C25 N11 167.4(10) .
N10 C24 C25 N11 -12.6(16) .
N9 C24 C25 C29 -10.3(17) .
N10 C24 C25 C29 169.7(11) .
C25 N11 C26 C27 -2(2) .
N11 C26 C27 C28 1(2) .
C26 C27 C28 C29 0(3) .
N11 C25 C29 C28 -1(2) .
C24 C25 C29 C28 176.6(13) .
C27 C28 C29 C25 0(2) .
C23 N10 C30 C31 -84.0(13) .
C24 N10 C30 C31 97.4(12) .
C23 N10 C30 C34 93.1(11) .
C24 N10 C30 C34 -85.5(12) .
C34 C30 C31 C32 1.9(15) .
N10 C30 C31 C32 178.9(9) .
C33 N12 C32 C31 -0.8(16) .
Cd2 N12 C32 C31 -177.3(8) .
C30 C31 C32 N12 -0.8(17) .
C32 N12 C33 C34 1.3(14) .
Cd2 N12 C33 C34 177.8(6) .
C31 C30 C34 C33 -1.5(13) .
N10 C30 C34 C33 -178.5(7) .
N12 C33 C34 C30 -0.2(13) .
Cd1 O1 C35 N13 -144.6(17) .
C36 N13 C35 O1 -21(4) .
C37 N13 C35 O1 -174(3) .
Cd1 O2 C38 N14 172.9(15) .
C40 N14 C38 O2 44(4) .
C39 N14 C38 O2 -172(2) .
C42 N15 C41 O3 -163(3) .
C43 N15 C41 O3 14(5) .
