#------------------------------------------------------------------------------
#$Date: 2021-11-22 12:12:55 +0200 (Mon, 22 Nov 2021) $
#$Revision: 270798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565343.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_1565343
loop_
_publ_author_name
'Godde, Bérangère'
'Ferlay, Sylvie'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
'Jouaiti, Abdelaziz'
_publ_section_title
;
 Variations around 1D coordination polymers built from the triarylamine
 scaffold and Hg(II) or Cd(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119427
_journal_paper_doi               10.1016/j.ica.2020.119427
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C104 H74 Cd2 Cl6 I4 N8'
_chemical_formula_weight         2380.81
_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-2014/6
_cell_angle_alpha                104.522(5)
_cell_angle_beta                 99.993(4)
_cell_angle_gamma                108.605(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7385(13)
_cell_length_b                   21.0792(15)
_cell_length_c                   22.1930(17)
_cell_measurement_reflns_used    150000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     5666.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            154884
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.684
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         30086
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²+74.4499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2586
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18676
_reflns_number_total             30086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2-CdI2s4288.cif
_cod_data_source_block           e4288a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565343
_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.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2014/6
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
Cd1 Cd 1.00404(6) -0.29516(3) -0.24325(3) 0.03646(16) Uani 1 1 d . . . A 1
Cd2 Cd 0.51196(5) 0.70424(3) 0.25965(3) 0.03028(14) Uani 1 1 d . . . A 1
I1 I 1.18989(6) -0.27864(4) -0.15981(4) 0.05453(19) Uani 1 1 d . . . A 1
N1 N 1.0120(5) 0.4237(4) -0.2534(3) 0.0313(15) Uani 1 1 d . . . A 1
C1 C 1.0043(6) 0.3544(4) -0.2568(4) 0.0295(17) Uani 1 1 d . . . A 1
C2 C 1.0789(7) 0.3277(5) -0.2770(5) 0.039(2) Uani 1 1 d . . . A 1
H2 H 1.1362 0.3566 -0.2887 0.047 Uiso 1 1 calc R U . A 1
C3 C 1.0700(7) 0.2598(5) -0.2800(5) 0.043(2) Uani 1 1 d . . . A 1
H3 H 1.1187 0.2418 -0.2965 0.051 Uiso 1 1 calc R U . A 1
C4 C 0.9915(7) 0.2167(5) -0.2594(5) 0.040(2) Uani 1 1 d . . . A 1
C5 C 0.9182(7) 0.2447(5) -0.2384(5) 0.040(2) Uani 1 1 d . . . A 1
H5 H 0.8633 0.2170 -0.2241 0.048 Uiso 1 1 calc R U . A 1
C6 C 0.9243(6) 0.3113(4) -0.2379(4) 0.0318(18) Uani 1 1 d . . . A 1
H6 H 0.8726 0.3282 -0.2244 0.038 Uiso 1 1 calc R U . A 1
C7 C 0.9874(6) 0.1456(3) -0.2566(4) 0.040(2) Uani 1 1 d G . . A 1
C8 C 1.0386(8) 0.1111(4) -0.2938(4) 0.085(5) Uani 1 1 d G . . A 1
H8 H 1.0743 0.1322 -0.3210 0.103 Uiso 1 1 calc R U . A 1
C9 C 1.0374(8) 0.0456(4) -0.2912(5) 0.095(6) Uani 1 1 d G . . A 1
H9 H 1.0724 0.0221 -0.3166 0.114 Uiso 1 1 calc R U . A 1
C10 C 0.9852(7) 0.0147(3) -0.2514(4) 0.047(2) Uani 1 1 d G . . A 1
C11 C 0.9340(7) 0.0493(4) -0.2141(4) 0.094(6) Uani 1 1 d G . . A 1
H11 H 0.8982 0.0281 -0.1869 0.112 Uiso 1 1 calc R U . A 1
C12 C 0.9351(7) 0.1147(4) -0.2167(4) 0.076(4) Uani 1 1 d G . . A 1
H12 H 0.9002 0.1383 -0.1913 0.092 Uiso 1 1 calc R U . A 1
I2 I 0.82257(6) -0.39942(4) -0.33108(3) 0.04822(17) Uani 1 1 d . . . A 1
C13 C 0.9855(7) -0.0573(3) -0.2489(4) 0.0370(10) Uani 1 1 d DG . . A 1
C14 C 0.9669(9) -0.1109(4) -0.3060(3) 0.0370(10) Uani 0.5 1 d G . P A 1
H14 H 0.9508 -0.1037 -0.3465 0.044 Uiso 0.5 1 calc R U P A 1
C15 C 0.9719(9) -0.1752(3) -0.3038(3) 0.0370(10) Uani 0.5 1 d G . P A 1
H15 H 0.9593 -0.2118 -0.3428 0.044 Uiso 0.5 1 calc R U P A 1
N2 N 0.9955(6) -0.1858(3) -0.2445(3) 0.0370(10) Uani 1 1 d DG . . A 1
C16 C 1.0141(9) -0.1322(4) -0.1874(3) 0.0370(10) Uani 0.5 1 d G . P A 1
H16 H 1.0302 -0.1395 -0.1469 0.044 Uiso 0.5 1 calc R U P A 1
C17 C 1.0090(9) -0.0680(3) -0.1896(3) 0.0370(10) Uani 0.5 1 d G . P A 1
H17 H 1.0217 -0.0313 -0.1506 0.044 Uiso 0.5 1 calc R U P A 1
C14A C 0.9028(13) -0.1212(8) -0.2875(9) 0.082(8) Uiso 0.5 1 d D . P A 1
H14A H 0.8415 -0.1211 -0.3149 0.099 Uiso 0.5 1 calc R U P A 1
C15A C 0.9104(17) -0.1855(9) -0.2860(11) 0.111(12) Uiso 0.5 1 d D . P A 1
H15A H 0.8560 -0.2291 -0.3140 0.133 Uiso 0.5 1 calc R U P A 1
C16A C 1.0760(16) -0.1245(9) -0.2083(12) 0.107(11) Uiso 0.5 1 d D . P A 1
H16A H 1.1362 -0.1255 -0.1808 0.129 Uiso 0.5 1 calc R U P A 1
C17A C 1.0739(15) -0.0593(9) -0.2100(12) 0.126(14) Uiso 0.5 1 d D . P A 1
H17A H 1.1327 -0.0166 -0.1847 0.152 Uiso 0.5 1 calc R U P A 1
C18 C 1.0567(6) 0.4562(4) -0.2971(4) 0.0296(17) Uani 1 1 d . . . A 1
C19 C 1.0380(7) 0.4171(5) -0.3609(4) 0.0366(19) Uani 1 1 d . . . A 1
H19 H 0.9945 0.3680 -0.3766 0.044 Uiso 1 1 calc R U . A 1
C20 C 1.0821(8) 0.4493(5) -0.4018(5) 0.039(2) Uani 1 1 d . . . A 1
H20 H 1.0699 0.4213 -0.4452 0.047 Uiso 1 1 calc R U . A 1
C21 C 1.1444(6) 0.5217(5) -0.3817(4) 0.0314(17) Uani 1 1 d . . . A 1
C22 C 1.1602(7) 0.5609(5) -0.3180(4) 0.038(2) Uani 1 1 d . . . A 1
H22 H 1.2015 0.6103 -0.3028 0.045 Uiso 1 1 calc R U . A 1
C23 C 1.1159(7) 0.5286(5) -0.2756(4) 0.0336(18) Uani 1 1 d . . . A 1
H23 H 1.1266 0.5563 -0.2322 0.040 Uiso 1 1 calc R U . A 1
C24 C 1.1929(7) 0.5547(5) -0.4267(4) 0.036(2) Uani 1 1 d . . . A 1
C25 C 1.1407(7) 0.5275(5) -0.4936(4) 0.039(2) Uani 1 1 d . . . A 1
H25 H 1.0740 0.4884 -0.5098 0.047 Uiso 1 1 calc R U . A 1
C26 C 1.1870(8) 0.5577(5) -0.5362(4) 0.040(2) Uani 1 1 d . . . A 1
H26 H 1.1510 0.5388 -0.5811 0.048 Uiso 1 1 calc R U . A 1
C27 C 1.2834(7) 0.6142(5) -0.5145(4) 0.036(2) Uani 1 1 d . . . A 1
C28 C 1.3315(9) 0.6434(7) -0.4478(5) 0.063(3) Uani 1 1 d . . . A 1
H28 H 1.3959 0.6843 -0.4311 0.076 Uiso 1 1 calc R U . A 1
C29 C 1.2857(9) 0.6130(6) -0.4058(4) 0.053(3) Uani 1 1 d . . . A 1
H29 H 1.3204 0.6336 -0.3607 0.064 Uiso 1 1 calc R U . A 1
C30 C 1.3331(5) 0.6438(4) -0.5620(3) 0.041(2) Uani 1 1 d G . . A 1
C31 C 1.2695(3) 0.6423(4) -0.6187(3) 0.056(3) Uani 1 1 d G . . A 1
H31 H 1.1940 0.6253 -0.6266 0.067 Uiso 1 1 calc R U . A 1
C32 C 1.3162(4) 0.6657(4) -0.6639(2) 0.052(3) Uani 1 1 d G . . A 1
H32 H 1.2727 0.6647 -0.7027 0.062 Uiso 1 1 calc R U . A 1
N3 N 1.4267(4) 0.6906(3) -0.6524(3) 0.0373(17) Uani 1 1 d G . . A 1
C33 C 1.4903(3) 0.6920(4) -0.5957(3) 0.060(3) Uani 1 1 d G . . A 1
H33 H 1.5658 0.7090 -0.5878 0.072 Uiso 1 1 calc R U . A 1
C34 C 1.4436(4) 0.6686(5) -0.5505(3) 0.070(4) Uani 1 1 d G . . A 1
H34 H 1.4871 0.6696 -0.5117 0.083 Uiso 1 1 calc R U . A 1
C35 C 0.9745(7) 0.4618(4) -0.2057(4) 0.0308(17) Uani 1 1 d . . . A 1
C36 C 1.0004(8) 0.4633(6) -0.1419(4) 0.043(2) Uani 1 1 d . . . A 1
H36 H 1.0469 0.4413 -0.1287 0.051 Uiso 1 1 calc R U . A 1
C37 C 0.9582(8) 0.4968(5) -0.0980(4) 0.041(2) Uani 1 1 d . . . A 1
H37 H 0.9751 0.4964 -0.0548 0.050 Uiso 1 1 calc R U . A 1
C38 C 0.8913(8) 0.5317(5) -0.1145(4) 0.0360(19) Uani 1 1 d . . . A 1
C39 C 0.8711(7) 0.5327(4) -0.1774(4) 0.0328(18) Uani 1 1 d . . . A 1
H39 H 0.8296 0.5582 -0.1897 0.039 Uiso 1 1 calc R U . A 1
C40 C 0.9098(7) 0.4977(5) -0.2230(4) 0.0337(18) Uani 1 1 d . . . A 1
H40 H 0.8924 0.4979 -0.2663 0.040 Uiso 1 1 calc R U . A 1
C41 C 0.8432(7) 0.5641(5) -0.0663(4) 0.0348(19) Uani 1 1 d . . . A 1
C42 C 0.7385(8) 0.5588(6) -0.0848(4) 0.044(2) Uani 1 1 d . . . A 1
H42 H 0.6987 0.5359 -0.1290 0.053 Uiso 1 1 calc R U . A 1
C43 C 0.6898(8) 0.5862(6) -0.0402(5) 0.045(2) Uani 1 1 d . . . A 1
H43 H 0.6185 0.5831 -0.0543 0.054 Uiso 1 1 calc R U . A 1
C44 C 0.7460(8) 0.6181(5) 0.0247(4) 0.040(2) Uani 1 1 d . . . A 1
C45 C 0.8516(8) 0.6244(5) 0.0430(5) 0.042(2) Uani 1 1 d . . . A 1
H45 H 0.8912 0.6470 0.0872 0.050 Uiso 1 1 calc R U . A 1
C46 C 0.9005(8) 0.5989(5) -0.0011(5) 0.040(2) Uani 1 1 d . . . A 1
H46 H 0.9732 0.6048 0.0128 0.048 Uiso 1 1 calc R U . A 1
C47 C 0.6917(8) 0.6427(5) 0.0740(5) 0.040(2) Uani 1 1 d . . . A 1
C48 C 0.5844(8) 0.6095(6) 0.0668(5) 0.055(3) Uani 1 1 d . . . A 1
H48 H 0.5411 0.5714 0.0283 0.066 Uiso 1 1 calc R U . A 1
C49 C 0.5390(8) 0.6311(7) 0.1152(5) 0.055(3) Uani 1 1 d . . . A 1
H49 H 0.4648 0.6068 0.1088 0.066 Uiso 1 1 calc R U . A 1
N4 N 0.5944(6) 0.6842(4) 0.1700(4) 0.0367(16) Uani 1 1 d . . . A 1
C50 C 0.6956(9) 0.7198(7) 0.1760(5) 0.063(3) Uani 1 1 d . . . A 1
H50 H 0.7354 0.7605 0.2131 0.076 Uiso 1 1 calc R U . A 1
C51 C 0.7466(9) 0.6995(7) 0.1290(5) 0.058(3) Uani 1 1 d . . . A 1
H51 H 0.8203 0.7257 0.1357 0.069 Uiso 1 1 calc R U . A 1
N5 N 0.4967(7) -0.0183(4) 0.2652(4) 0.047(2) Uani 1 1 d . . . A 1
C52 C 0.5475(8) -0.0537(5) 0.2242(4) 0.0623(17) Uani 1 1 d DG . . A 1
C53 C 0.6438(9) -0.0141(4) 0.2161(6) 0.0623(17) Uani 0.5 1 d G . P A 1
H53 H 0.6784 0.0350 0.2402 0.075 Uiso 0.5 1 calc R U P A 1
C54 C 0.6894(8) -0.0463(5) 0.1728(6) 0.0623(17) Uani 0.5 1 d G . P A 1
H54 H 0.7552 -0.0192 0.1672 0.075 Uiso 0.5 1 calc R U P A 1
C55 C 0.6387(8) -0.1181(5) 0.1375(5) 0.0623(17) Uani 1 1 d DG . . A 1
C56 C 0.5425(9) -0.1577(4) 0.1456(6) 0.0623(17) Uani 0.5 1 d G . P A 1
H56 H 0.5078 -0.2067 0.1216 0.075 Uiso 0.5 1 calc R U P A 1
C57 C 0.4968(8) -0.1255(5) 0.1890(6) 0.0623(17) Uani 0.5 1 d G . P A 1
H57 H 0.4311 -0.1525 0.1945 0.075 Uiso 0.5 1 calc R U P A 1
C53A C 0.5168(14) -0.0570(10) 0.1580(8) 0.0623(17) Uani 0.5 1 d D . P A 1
H53A H 0.4642 -0.0398 0.1435 0.075 Uiso 0.5 1 calc R U P A 1
C54A C 0.5672(13) -0.0864(8) 0.1155(8) 0.0623(17) Uani 0.5 1 d D . P A 1
H54A H 0.5542 -0.0854 0.0724 0.075 Uiso 0.5 1 calc R U P A 1
C57A C 0.6060(16) -0.0901(11) 0.2399(8) 0.0623(17) Uani 0.5 1 d D . P A 1
H57A H 0.6215 -0.0915 0.2829 0.075 Uiso 0.5 1 calc R U P A 1
C56A C 0.6445(17) -0.1259(10) 0.1946(9) 0.0623(17) Uani 0.5 1 d D . P A 1
H56A H 0.6761 -0.1571 0.2052 0.075 Uiso 0.5 1 calc R U P A 1
C58 C 0.6831(10) -0.1516(6) 0.0859(6) 0.057(3) Uani 1 1 d . . . A 1
C59 C 0.7872(12) -0.1397(9) 0.0983(6) 0.075(4) Uani 1 1 d . . . A 1
H59 H 0.8323 -0.1121 0.1407 0.090 Uiso 1 1 calc R U . A 1
C60 C 0.8318(12) -0.1663(8) 0.0513(6) 0.074(4) Uani 1 1 d . . . A 1
H60 H 0.9068 -0.1546 0.0615 0.089 Uiso 1 1 calc R U . A 1
C61 C 0.7662(9) -0.2108(6) -0.0120(5) 0.049(3) Uani 1 1 d . . . A 1
C62 C 0.6617(11) -0.2227(8) -0.0241(8) 0.098(6) Uani 1 1 d . . . A 1
H62 H 0.6155 -0.2510 -0.0661 0.118 Uiso 1 1 calc R U . A 1
C63 C 0.6191(11) -0.1937(8) 0.0250(9) 0.098(6) Uani 1 1 d . . . A 1
H63 H 0.5445 -0.2036 0.0153 0.117 Uiso 1 1 calc R U . A 1
C64 C 0.8148(7) -0.2371(5) -0.0624(5) 0.038(2) Uani 1 1 d . . . A 1
C65 C 0.9093(9) -0.2457(7) -0.0477(5) 0.052(3) Uani 1 1 d . . . A 1
H65 H 0.9445 -0.2366 -0.0038 0.062 Uiso 1 1 calc R U . A 1
C66 C 0.9545(8) -0.2673(6) -0.0960(5) 0.048(2) Uani 1 1 d . . . A 1
H66 H 1.0201 -0.2731 -0.0842 0.058 Uiso 1 1 calc R U . A 1
N6 N 0.9101(6) -0.2804(4) -0.1583(4) 0.0364(16) Uani 1 1 d . . . A 1
C67 C 0.8180(9) -0.2741(7) -0.1724(5) 0.057(3) Uani 1 1 d . . . A 1
H67 H 0.7838 -0.2849 -0.2168 0.068 Uiso 1 1 calc R U . A 1
C68 C 0.7660(9) -0.2529(7) -0.1275(5) 0.057(3) Uani 1 1 d . . . A 1
H68 H 0.6990 -0.2492 -0.1409 0.069 Uiso 1 1 calc R U . A 1
C69 C 0.4871(6) 0.0462(3) 0.2611(4) 0.0327(10) Uani 1 1 d DG . . A 1
C70 C 0.5023(8) 0.0669(4) 0.2076(3) 0.0327(10) Uani 0.5 1 d G . P A 1
H70 H 0.5140 0.0366 0.1724 0.039 Uiso 0.5 1 calc R U P A 1
C71 C 0.5004(8) 0.1319(4) 0.2056(3) 0.0327(10) Uani 0.5 1 d G . P A 1
H71 H 0.5108 0.1460 0.1690 0.039 Uiso 0.5 1 calc R U P A 1
C72 C 0.4833(6) 0.1762(3) 0.2571(4) 0.0327(10) Uani 1 1 d DG . . A 1
C73 C 0.4681(8) 0.1555(4) 0.3106(3) 0.0327(10) Uani 0.5 1 d G . P A 1
H73 H 0.4564 0.1858 0.3458 0.039 Uiso 0.5 1 calc R U P A 1
C74 C 0.4700(8) 0.0905(4) 0.3126(3) 0.0327(10) Uani 0.5 1 d G . P A 1
H74 H 0.4596 0.0764 0.3492 0.039 Uiso 0.5 1 calc R U P A 1
C70A C 0.5674(15) 0.0918(9) 0.2422(10) 0.079(8) Uiso 0.5 1 d D . P A 1
H70A H 0.6244 0.0789 0.2324 0.094 Uiso 0.5 1 calc R U P A 1
C71A C 0.5628(15) 0.1558(9) 0.2381(11) 0.080(8) Uiso 0.5 1 d D . P A 1
H71A H 0.6135 0.1851 0.2225 0.096 Uiso 0.5 1 calc R U P A 1
C73A C 0.3999(15) 0.1293(10) 0.2679(14) 0.086(9) Uiso 0.5 1 d D . P A 1
H73A H 0.3388 0.1399 0.2723 0.103 Uiso 0.5 1 calc R U P A 1
C74A C 0.4043(18) 0.0656(10) 0.2724(15) 0.099(10) Uiso 0.5 1 d D . P A 1
H74A H 0.3485 0.0348 0.2837 0.118 Uiso 0.5 1 calc R U P A 1
C75 C 0.4875(7) 0.2491(4) 0.2563(5) 0.0351(19) Uani 1 1 d . . . A 1
C76 C 0.5492(8) 0.2852(5) 0.2227(5) 0.044(2) Uani 1 1 d . . . A 1
H76 H 0.5865 0.2629 0.1982 0.052 Uiso 1 1 calc R U . A 1
C77 C 0.5573(8) 0.3535(5) 0.2245(5) 0.044(2) Uani 1 1 d . . . A 1
H77 H 0.6014 0.3775 0.2021 0.053 Uiso 1 1 calc R U . A 1
C78 C 0.5021(7) 0.3860(5) 0.2581(5) 0.037(2) Uani 1 1 d . . . A 1
C79 C 0.4377(7) 0.3500(5) 0.2900(5) 0.038(2) Uani 1 1 d . . . A 1
H79 H 0.3971 0.3712 0.3124 0.045 Uiso 1 1 calc R U . A 1
C80 C 0.4322(7) 0.2822(5) 0.2892(5) 0.0362(19) Uani 1 1 d . . . A 1
H80 H 0.3889 0.2586 0.3121 0.043 Uiso 1 1 calc R U . A 1
C81 C 0.5067(7) 0.4585(5) 0.2601(5) 0.040(2) Uani 1 1 d . . . A 1
C82 C 0.6010(8) 0.5109(5) 0.2600(6) 0.048(3) Uani 1 1 d . . . A 1
H82 H 0.6641 0.5014 0.2599 0.057 Uiso 1 1 calc R U . A 1
C83 C 0.6004(7) 0.5773(5) 0.2602(5) 0.045(2) Uani 1 1 d . . . A 1
H83 H 0.6646 0.6126 0.2609 0.054 Uiso 1 1 calc R U . A 1
N7 N 0.5150(6) 0.5930(4) 0.2596(4) 0.0387(17) Uani 1 1 d . . . A 1
C84 C 0.4245(7) 0.5436(5) 0.2598(5) 0.042(2) Uani 1 1 d . . . A 1
H84 H 0.3629 0.5548 0.2602 0.050 Uiso 1 1 calc R U . A 1
C85 C 0.4190(7) 0.4758(5) 0.2594(5) 0.044(2) Uani 1 1 d . . . A 1
H85 H 0.3535 0.4416 0.2585 0.052 Uiso 1 1 calc R U . A 1
C86 C 0.4486(7) -0.0534(5) 0.3069(4) 0.0539(14) Uani 1 1 d DG . . A 1
C87 C 0.5048(7) -0.0823(7) 0.3428(6) 0.0539(14) Uani 0.5 1 d G . P A 1
H87 H 0.5738 -0.0796 0.3392 0.065 Uiso 0.5 1 calc R U P A 1
C88 C 0.4600(8) -0.1152(7) 0.3839(5) 0.0539(14) Uani 0.5 1 d G . P A 1
H88 H 0.4984 -0.1350 0.4085 0.065 Uiso 0.5 1 calc R U P A 1
C89 C 0.3590(7) -0.1192(5) 0.3891(4) 0.0539(14) Uani 1 1 d DG . . A 1
C90 C 0.3028(7) -0.0903(7) 0.3532(6) 0.0539(14) Uani 0.5 1 d G . P A 1
H90 H 0.2338 -0.0930 0.3568 0.065 Uiso 0.5 1 calc R U P A 1
C91 C 0.3476(8) -0.0574(7) 0.3121(5) 0.0539(14) Uani 0.5 1 d G . P A 1
H91 H 0.3092 -0.0377 0.2875 0.065 Uiso 0.5 1 calc R U P A 1
I4 I 0.69648(5) 0.80994(4) 0.34536(3) 0.04460(16) Uani 1 1 d . . . A 1
C92 C 0.3095(9) -0.1543(6) 0.4352(5) 0.076(2) Uani 1 1 d DG . . A 1
C93 C 0.3769(7) -0.1528(8) 0.4906(6) 0.076(2) Uani 0.5 1 d G . P A 1
H93 H 0.4522 -0.1331 0.4978 0.091 Uiso 0.5 1 calc R U P A 1
C94 C 0.3342(8) -0.1800(8) 0.5353(5) 0.076(2) Uani 0.5 1 d G . P A 1
H94 H 0.3803 -0.1790 0.5731 0.091 Uiso 0.5 1 calc R U P A 1
C95 C 0.2241(9) -0.2089(6) 0.5247(5) 0.076(2) Uani 1 1 d DG . . A 1
C96 C 0.1566(7) -0.2104(8) 0.4694(6) 0.076(2) Uani 0.5 1 d G . P A 1
H96 H 0.0814 -0.2301 0.4621 0.091 Uiso 0.5 1 calc R U P A 1
C97 C 0.1993(8) -0.1831(8) 0.4247(5) 0.076(2) Uani 0.5 1 d G . P A 1
H97 H 0.1532 -0.1842 0.3869 0.091 Uiso 0.5 1 calc R U P A 1
C93A C 0.3459(15) -0.1103(9) 0.5025(8) 0.076(2) Uani 0.5 1 d D . P A 1
H93A H 0.4029 -0.0654 0.5159 0.091 Uiso 0.5 1 calc R U P A 1
C94A C 0.2987(16) -0.1327(9) 0.5478(7) 0.076(2) Uani 0.5 1 d D . P A 1
H94A H 0.3126 -0.1020 0.5905 0.091 Uiso 0.5 1 calc R U P A 1
C96A C 0.1735(15) -0.2357(10) 0.4619(7) 0.076(2) Uani 0.5 1 d D . P A 1
H96A H 0.1078 -0.2755 0.4470 0.091 Uiso 0.5 1 calc R U P A 1
C97A C 0.2145(15) -0.2070(12) 0.4172(8) 0.076(2) Uani 0.5 1 d D . P A 1
H97A H 0.1738 -0.2254 0.3731 0.091 Uiso 0.5 1 calc R U P A 1
I3 I 0.32571(5) 0.68475(4) 0.17499(3) 0.04160(16) Uani 1 1 d . . . A 1
C98 C 0.1895(7) -0.2304(5) 0.5809(4) 0.0792(16) Uani 1 1 d G . . A 1
C99 C 0.2414(6) -0.1967(4) 0.6465(4) 0.0792(16) Uani 1 1 d G . . A 1
H99 H 0.3074 -0.1573 0.6602 0.095 Uiso 1 1 calc R U . A 1
C100 C 0.1966(7) -0.2207(4) 0.6921(3) 0.0792(16) Uani 1 1 d G . . A 1
H100 H 0.2320 -0.1976 0.7370 0.095 Uiso 1 1 calc R U . A 1
N8 N 0.1000(7) -0.2783(4) 0.6721(3) 0.0792(16) Uani 1 1 d G . . A 1
C101 C 0.0481(6) -0.3120(4) 0.6064(4) 0.0792(16) Uani 1 1 d G . . A 1
H101 H -0.0180 -0.3514 0.5928 0.095 Uiso 1 1 calc R U . A 1
C102 C 0.0929(7) -0.2881(5) 0.5608(3) 0.0792(16) Uani 1 1 d G . . A 1
H102 H 0.0574 -0.3111 0.5160 0.095 Uiso 1 1 calc R U . A 1
C103 C 0.2484(12) 0.8060(7) 0.0883(7) 0.049(5) Uani 0.5 1 d D . P B 1
H103 H 0.3020 0.7927 0.1134 0.059 Uiso 0.5 1 calc R U P B 1
Cl1 Cl 0.2673(11) 0.8035(7) 0.0158(4) 0.153(5) Uani 0.5 1 d D . P B 1
Cl2 Cl 0.1246(5) 0.7489(4) 0.0766(4) 0.088(2) Uani 0.5 1 d D . P B 1
Cl3 Cl 0.2646(7) 0.8907(3) 0.1262(4) 0.088(2) Uani 0.5 1 d D . P B 1
C104 C 0.2783(11) 0.5870(7) 0.9239(6) 0.068(3) Uani 1 1 d . . . C 1
H104 H 0.2201 0.5973 0.8994 0.082 Uiso 1 1 calc R U . C 1
Cl4 Cl 0.3986(4) 0.6567(3) 0.9408(3) 0.133(2) Uani 1 1 d . . . C 1
Cl5 Cl 0.2836(4) 0.5093(3) 0.8759(2) 0.1033(14) Uani 1 1 d . . . C 1
Cl6 Cl 0.2503(4) 0.5765(2) 0.99609(18) 0.0951(13) Uani 1 1 d . . . C 1
C105 C 0.7077(17) 0.8710(11) 0.5260(12) 0.164(3) Uani 0.5 1 d D . P D 1
H105 H 0.7337 0.8715 0.4867 0.197 Uiso 0.5 1 calc R U P D 1
Cl7 Cl 0.7031(10) 0.8001(7) 0.5530(7) 0.164(3) Uani 0.5 1 d D . P D 1
Cl8 Cl 0.5811(10) 0.8702(7) 0.5201(7) 0.164(3) Uani 0.5 1 d D . P D 1
Cl9 Cl 0.7801(10) 0.9400(7) 0.5939(7) 0.164(3) Uani 0.5 1 d D . P D 1
C88A C 0.3617(16) -0.1547(7) 0.3332(8) 0.0539(14) Uani 0.5 1 d D . P A 1
H88A H 0.3338 -0.2050 0.3207 0.065 Uiso 0.5 1 calc R U P A 1
C87A C 0.4028(16) -0.1237(8) 0.2907(8) 0.0539(14) Uani 0.5 1 d D . P A 1
H87A H 0.3983 -0.1527 0.2491 0.065 Uiso 0.5 1 calc R U P A 1
C90A C 0.4140(14) -0.0402(7) 0.4109(7) 0.0539(14) Uani 0.5 1 d D . P A 1
H90A H 0.4194 -0.0120 0.4530 0.065 Uiso 0.5 1 calc R U P A 1
C91A C 0.4574(13) -0.0088(8) 0.3679(7) 0.0539(14) Uani 0.5 1 d D . P A 1
H91A H 0.4917 0.0412 0.3797 0.065 Uiso 0.5 1 calc R U P A 1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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 N6 82.9(2) . .
N2 Cd1 I2 107.22(17) . .
N6 Cd1 I2 91.92(18) . .
N2 Cd1 I1 112.11(17) . .
N6 Cd1 I1 94.52(18) . .
I2 Cd1 I1 140.63(3) . .
N7 Cd2 N4 82.7(3) . .
N7 Cd2 I3 109.3(2) . .
N4 Cd2 I3 90.86(18) . .
N7 Cd2 I4 109.3(2) . .
N4 Cd2 I4 94.25(18) . .
I3 Cd2 I4 141.37(3) . .
C1 N1 C35 119.5(6) . .
C1 N1 C18 120.6(6) . .
C35 N1 C18 119.8(6) . .
C6 C1 C2 117.8(7) . .
C6 C1 N1 120.6(7) . .
C2 C1 N1 121.6(7) . .
C3 C2 C1 120.7(7) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 121.9(8) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 116.7(8) . .
C3 C4 C7 122.3(7) . .
C5 C4 C7 120.9(7) . .
C6 C5 C4 121.4(7) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 121.4(7) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C8 C7 C12 120.0 . .
C8 C7 C4 118.9(5) . .
C12 C7 C4 121.1(5) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 C13 119.1(5) . .
C11 C10 C13 120.9(5) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C17A C13 C14 101.6(9) . .
C14 C13 C17 120.0 . .
C17A C13 C14A 118.7(8) . .
C17 C13 C14A 102.9(7) . .
C17A C13 C10 118.8(9) . .
C14 C13 C10 119.8(5) . .
C17 C13 C10 120.1(5) . .
C14A C13 C10 122.5(8) . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
N2 C15 C14 120.0 . .
N2 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C16A N2 C15A 119.9(10) . .
C15A N2 C16 104.7(9) . .
C16A N2 C15 102.1(9) . .
C16 N2 C15 120.0 . .
C16A N2 Cd1 121.1(8) . .
C15A N2 Cd1 118.9(8) . .
C16 N2 Cd1 121.3(3) . .
C15 N2 Cd1 118.7(3) . .
N2 C16 C17 120.0 . .
N2 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C13 120.0 . .
C16 C17 H17 120.0 . .
C13 C17 H17 120.0 . .
C13 C14A C15A 119.9(13) . .
C13 C14A H14A 120.0 . .
C15A C14A H14A 120.0 . .
N2 C15A C14A 120.2(14) . .
N2 C15A H15A 119.9 . .
C14A C15A H15A 119.9 . .
N2 C16A C17A 122.0(15) . .
N2 C16A H16A 119.0 . .
C17A C16A H16A 119.0 . .
C13 C17A C16A 119.3(13) . .
C13 C17A H17A 120.4 . .
C16A C17A H17A 120.4 . .
C19 C18 C23 119.5(7) . .
C19 C18 N1 121.0(7) . .
C23 C18 N1 119.4(7) . .
C20 C19 C18 119.9(8) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 122.5(8) . .
C19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C22 C21 C20 117.1(7) . .
C22 C21 C24 121.7(8) . .
C20 C21 C24 121.2(8) . .
C21 C22 C23 121.0(8) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C18 C23 C22 119.8(8) . .
C18 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C29 C24 C25 117.3(7) . .
C29 C24 C21 122.6(8) . .
C25 C24 C21 120.0(8) . .
C26 C25 C24 120.2(8) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 121.5(8) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 117.9(7) . .
C26 C27 C30 120.2(7) . .
C28 C27 C30 121.9(8) . .
C29 C28 C27 120.3(9) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C24 C29 C28 122.6(9) . .
C24 C29 H29 118.7 . .
C28 C29 H29 118.7 . .
C31 C30 C34 120.0 . .
C31 C30 C27 120.6(5) . .
C34 C30 C27 119.3(5) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N3 C32 C31 120.0 . .
N3 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C33 N3 C32 120.0 . .
C33 N3 Cd2 116.8(3) . 1_654
C32 N3 Cd2 121.4(3) . 1_654
N3 C33 C34 120.0 . .
N3 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C30 120.0 . .
C33 C34 H34 120.0 . .
C30 C34 H34 120.0 . .
C36 C35 C40 118.7(8) . .
C36 C35 N1 120.9(8) . .
C40 C35 N1 120.4(7) . .
C37 C36 C35 119.6(8) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 122.6(8) . .
C36 C37 H37 118.7 . .
C38 C37 H37 118.7 . .
C39 C38 C37 116.7(8) . .
C39 C38 C41 122.5(8) . .
C37 C38 C41 120.8(8) . .
C38 C39 C40 121.8(8) . .
C38 C39 H39 119.1 . .
C40 C39 H39 119.1 . .
C39 C40 C35 120.3(8) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
C42 C41 C46 118.0(8) . .
C42 C41 C38 120.5(8) . .
C46 C41 C38 121.5(8) . .
C41 C42 C43 121.9(9) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.0 . .
C44 C43 C42 119.6(9) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 118.4(9) . .
C45 C44 C47 121.4(9) . .
C43 C44 C47 120.1(9) . .
C46 C45 C44 122.1(10) . .
C46 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C45 C46 C41 120.0(9) . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C51 C47 C48 115.7(9) . .
C51 C47 C44 121.8(9) . .
C48 C47 C44 122.5(9) . .
C47 C48 C49 120.6(10) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
N4 C49 C48 123.0(9) . .
N4 C49 H49 118.5 . .
C48 C49 H49 118.5 . .
C50 N4 C49 117.3(8) . .
C50 N4 Cd2 122.6(6) . .
C49 N4 Cd2 119.7(6) . .
N4 C50 C51 122.0(10) . .
N4 C50 H50 119.0 . .
C51 C50 H50 119.0 . .
C47 C51 C50 121.1(10) . .
C47 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C69 N5 C52 121.3(6) . .
C69 N5 C86 121.2(7) . .
C52 N5 C86 117.3(7) . .
C57A C52 C53 80.5(10) . .
C57A C52 C57 68.5(11) . .
C53 C52 C57 120.0 . .
C57A C52 C53A 118.9(8) . .
C53 C52 C53A 77.9(9) . .
C57 C52 C53A 74.8(9) . .
C57A C52 N5 126.8(9) . .
C53 C52 N5 119.3(7) . .
C57 C52 N5 120.5(7) . .
C53A C52 N5 113.7(9) . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56A C55 C54 84.2(10) . .
C56A C55 C56 64.9(11) . .
C54 C55 C56 120.0 . .
C56A C55 C54A 118.0(9) . .
C54 C55 C54A 75.0(8) . .
C56 C55 C54A 76.7(7) . .
C56A C55 C58 126.4(10) . .
C54 C55 C58 119.9(7) . .
C56 C55 C58 119.8(7) . .
C54A C55 C58 114.5(9) . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C56 C57 C52 120.0 . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
C54A C53A C52 117.7(11) . .
C54A C53A H53A 121.1 . .
C52 C53A H53A 121.1 . .
C53A C54A C55 119.6(12) . .
C53A C54A H54A 120.2 . .
C55 C54A H54A 120.2 . .
C52 C57A C56A 121.1(12) . .
C52 C57A H57A 119.4 . .
C56A C57A H57A 119.4 . .
C55 C56A C57A 122.2(13) . .
C55 C56A H56A 118.9 . .
C57A C56A H56A 118.9 . .
C59 C58 C63 117.7(11) . .
C59 C58 C55 120.6(12) . .
C63 C58 C55 121.6(11) . .
C58 C59 C60 122.3(14) . .
C58 C59 H59 118.9 . .
C60 C59 H59 118.9 . .
C59 C60 C61 120.6(13) . .
C59 C60 H60 119.7 . .
C61 C60 H60 119.7 . .
C62 C61 C60 116.7(11) . .
C62 C61 C64 122.8(11) . .
C60 C61 C64 120.3(10) . .
C61 C62 C63 121.1(14) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C58 C63 C62 121.5(13) . .
C58 C63 H63 119.3 . .
C62 C63 H63 119.3 . .
C65 C64 C68 116.9(9) . .
C65 C64 C61 122.4(9) . .
C68 C64 C61 120.7(9) . .
C64 C65 C66 120.6(10) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
N6 C66 C65 123.0(9) . .
N6 C66 H66 118.5 . .
C65 C66 H66 118.5 . .
C67 N6 C66 116.2(9) . .
C67 N6 Cd1 119.1(7) . .
C66 N6 Cd1 123.9(6) . .
N6 C67 C68 125.1(10) . .
N6 C67 H67 117.4 . .
C68 C67 H67 117.4 . .
C64 C68 C67 118.1(10) . .
C64 C68 H68 121.0 . .
C67 C68 H68 121.0 . .
C74A C69 C70 101.4(10) . .
C70 C69 C74 120.0 . .
C74A C69 C70A 118.0(9) . .
C74 C69 C70A 105.0(7) . .
C74A C69 N5 124.4(9) . .
C70 C69 N5 119.9(5) . .
C74 C69 N5 119.9(5) . .
C70A C69 N5 117.5(8) . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C73A C72 C71A 120.3(9) . .
C73A C72 C71 100.8(10) . .
C71A C72 C73 107.4(8) . .
C71 C72 C73 120.0 . .
C73A C72 C75 122.5(8) . .
C71A C72 C75 116.6(8) . .
C71 C72 C75 119.7(5) . .
C73 C72 C75 120.2(5) . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C69 120.0 . .
C73 C74 H74 120.0 . .
C69 C74 H74 120.0 . .
C71A C70A C69 120.1(13) . .
C71A C70A H70A 120.0 . .
C69 C70A H70A 120.0 . .
C72 C71A C70A 119.1(13) . .
C72 C71A H71A 120.4 . .
C70A C71A H71A 120.4 . .
C72 C73A C74A 119.6(13) . .
C72 C73A H73A 120.2 . .
C74A C73A H73A 120.2 . .
C69 C74A C73A 121.6(14) . .
C69 C74A H74A 119.2 . .
C73A C74A H74A 119.2 . .
C80 C75 C76 117.2(8) . .
C80 C75 C72 121.5(7) . .
C76 C75 C72 121.3(7) . .
C75 C76 C77 121.4(8) . .
C75 C76 H76 119.3 . .
C77 C76 H76 119.3 . .
C78 C77 C76 120.5(8) . .
C78 C77 H77 119.7 . .
C76 C77 H77 119.7 . .
C77 C78 C79 118.9(8) . .
C77 C78 C81 122.3(8) . .
C79 C78 C81 118.8(8) . .
C78 C79 C80 120.1(8) . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C75 C80 C79 121.8(8) . .
C75 C80 H80 119.1 . .
C79 C80 H80 119.1 . .
C85 C81 C82 117.2(8) . .
C85 C81 C78 121.6(8) . .
C82 C81 C78 121.1(8) . .
C83 C82 C81 119.0(8) . .
C83 C82 H82 120.5 . .
C81 C82 H82 120.5 . .
N7 C83 C82 123.0(8) . .
N7 C83 H83 118.5 . .
C82 C83 H83 118.5 . .
C83 N7 C84 118.7(7) . .
C83 N7 Cd2 123.6(6) . .
C84 N7 Cd2 117.7(6) . .
N7 C84 C85 121.5(8) . .
N7 C84 H84 119.2 . .
C85 C84 H84 119.2 . .
C81 C85 C84 120.6(8) . .
C81 C85 H85 119.7 . .
C84 C85 H85 119.7 . .
C87A C86 C87 66.2(10) . .
C87A C86 C91 82.4(9) . .
C87 C86 C91 120.0 . .
C87A C86 C91A 121.1(8) . .
C87 C86 C91A 83.7(8) . .
C91 C86 C91A 70.4(8) . .
C87A C86 N5 123.3(9) . .
C87 C86 N5 119.6(7) . .
C91 C86 N5 120.4(7) . .
C91A C86 N5 115.5(8) . .
C88 C87 C86 120.0 . .
C88 C87 C88A 45.9(5) . .
C86 C87 C88A 86.1(6) . .
C88 C87 H87 120.0 . .
C86 C87 H87 120.0 . .
C88A C87 H87 139.9 . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88A C89 C90 83.9(10) . .
C88A C89 C88 64.7(11) . .
C90 C89 C88 120.0 . .
C88A C89 C90A 117.4(7) . .
C90 C89 C90A 69.3(9) . .
C88 C89 C90A 81.4(8) . .
C88A C89 C92 123.2(9) . .
C90 C89 C92 119.6(7) . .
C88 C89 C92 120.4(7) . .
C90A C89 C92 119.3(9) . .
C89 C90 C91 120.0 . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
C90 C91 C86 120.0 . .
C90 C91 H91 120.0 . .
C86 C91 H91 120.0 . .
C97A C92 C93 112.5(8) . .
C93 C92 C97 120.0 . .
C97A C92 C93A 115.8(10) . .
C97 C92 C93A 102.4(8) . .
C97A C92 C89 124.2(10) . .
C93 C92 C89 118.8(8) . .
C97 C92 C89 121.1(8) . .
C93A C92 C89 115.2(10) . .
C94 C93 C92 120.0 . .
C94 C93 H93 120.0 . .
C92 C93 H93 120.0 . .
C93 C94 C95 120.0 . .
C93 C94 H94 120.0 . .
C95 C94 H94 120.0 . .
C96A C95 C94 111.4(8) . .
C96 C95 C94 120.0 . .
C96A C95 C94A 115.4(9) . .
C96 C95 C94A 99.6(8) . .
C96A C95 C98 129.2(10) . .
C96 C95 C98 125.9(8) . .
C94 C95 C98 113.9(8) . .
C94A C95 C98 110.6(9) . .
C97 C96 C95 120.0 . .
C97 C96 H96 120.0 . .
C95 C96 H96 120.0 . .
C96 C97 C92 120.0 . .
C96 C97 H97 120.0 . .
C92 C97 H97 120.0 . .
C94A C93A C92 120.9(13) . .
C94A C93A H93A 119.6 . .
C92 C93A H93A 119.6 . .
C93A C94A C95 115.2(12) . .
C93A C94A H94A 122.4 . .
C95 C94A H94A 122.4 . .
C95 C96A C97A 121.7(13) . .
C95 C96A H96A 119.2 . .
C97A C96A H96A 119.2 . .
C92 C97A C96A 121.2(14) . .
C92 C97A H97A 119.4 . .
C96A C97A H97A 119.4 . .
C99 C98 C102 120.0 . .
C99 C98 C95 126.9(7) . .
C102 C98 C95 113.0(7) . .
C100 C99 C98 120.0 . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
N8 C100 C99 120.0 . .
N8 C100 H100 120.0 . .
C99 C100 H100 120.0 . .
C101 N8 C100 120.0 . .
C101 N8 Cd1 121.5(4) . 1_456
C100 N8 Cd1 116.4(4) . 1_456
N8 C101 C102 120.0 . .
N8 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C101 C102 C98 120.0 . .
C101 C102 H102 120.0 . .
C98 C102 H102 120.0 . .
Cl1 C103 Cl2 107.6(9) . .
Cl1 C103 Cl3 106.0(9) . .
Cl2 C103 Cl3 112.1(10) . .
Cl1 C103 H103 110.3 . .
Cl2 C103 H103 110.3 . .
Cl3 C103 H103 110.3 . .
Cl4 C104 Cl5 109.5(8) . .
Cl4 C104 Cl6 110.5(8) . .
Cl5 C104 Cl6 110.1(7) . .
Cl4 C104 H104 108.9 . .
Cl5 C104 H104 108.9 . .
Cl6 C104 H104 108.9 . .
Cl9 C105 Cl8 102.2(13) . .
Cl9 C105 Cl7 101.3(13) . .
Cl8 C105 Cl7 102.5(13) . .
Cl9 C105 H105 116.2 . .
Cl8 C105 H105 116.2 . .
Cl7 C105 H105 116.2 . .
C89 C88A C87A 123.5(12) . .
C89 C88A C87 91.2(9) . .
C87A C88A C87 47.9(10) . .
C89 C88A H88A 118.2 . .
C87A C88A H88A 118.2 . .
C87 C88A H88A 133.3 . .
C86 C87A C88A 121.0(13) . .
C86 C87A H87A 119.5 . .
C88A C87A H87A 119.5 . .
C91A C90A C89 118.6(11) . .
C91A C90A H90A 120.7 . .
C89 C90A H90A 120.7 . .
C86 C91A C90A 118.0(12) . .
C86 C91A H91A 121.0 . .
C90A C91A H91A 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.352(4) .
Cd1 N6 2.473(7) .
Cd1 N8 2.51(2) 1_654
Cd1 I2 2.7412(10) .
Cd1 I1 2.7455(11) .
Cd2 N7 2.359(7) .
Cd2 N4 2.467(7) .
Cd2 N3 2.476(16) 1_456
Cd2 I3 2.7423(9) .
Cd2 I4 2.7579(9) .
N1 C1 1.414(10) .
N1 C35 1.433(11) .
N1 C18 1.436(9) .
C1 C6 1.386(10) .
C1 C2 1.403(11) .
C2 C3 1.380(12) .
C2 H2 0.9500 .
C3 C4 1.395(11) .
C3 H3 0.9500 .
C4 C5 1.409(12) .
C4 C7 1.501(9) .
C5 C6 1.378(11) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 C13 1.535(6) .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C17A 1.382(15) .
C13 C14 1.3900 .
C13 C17 1.3900 .
C13 C14A 1.395(15) .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 N2 1.3900 .
C15 H15 0.9500 .
N2 C16A 1.341(17) .
N2 C15A 1.359(17) .
N2 C16 1.3900 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C14A C15A 1.401(16) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C17A 1.393(16) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C18 C19 1.380(12) .
C18 C23 1.387(12) .
C19 C20 1.373(11) .
C19 H19 0.9500 .
C20 C21 1.397(12) .
C20 H20 0.9500 .
C21 C22 1.387(12) .
C21 C24 1.485(10) .
C22 C23 1.406(10) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.364(13) .
C24 C25 1.411(12) .
C25 C26 1.399(11) .
C25 H25 0.9500 .
C26 C27 1.373(13) .
C26 H26 0.9500 .
C27 C28 1.396(13) .
C27 C30 1.508(8) .
C28 C29 1.386(12) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C34 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 N3 1.3900 .
C32 H32 0.9500 .
N3 C33 1.3900 .
N3 Cd2 2.476(4) 1_654
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.388(11) .
C35 C40 1.402(11) .
C36 C37 1.378(13) .
C36 H36 0.9500 .
C37 C38 1.403(13) .
C37 H37 0.9500 .
C38 C39 1.384(12) .
C38 C41 1.487(12) .
C39 C40 1.383(12) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.386(13) .
C41 C46 1.399(13) .
C42 C43 1.397(13) .
C42 H42 0.9500 .
C43 C44 1.386(14) .
C43 H43 0.9500 .
C44 C45 1.390(13) .
C44 C47 1.505(12) .
C45 C46 1.376(12) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C51 1.365(15) .
C47 C48 1.376(13) .
C48 C49 1.385(14) .
C48 H48 0.9500 .
C49 N4 1.329(13) .
C49 H49 0.9500 .
N4 C50 1.317(12) .
C50 C51 1.408(13) .
C50 H50 0.9500 .
C51 H51 0.9500 .
N5 C69 1.430(8) .
N5 C52 1.443(9) .
N5 C86 1.444(8) .
C52 C57A 1.337(14) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C52 C53A 1.434(14) .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56A 1.309(15) .
C55 C56 1.3900 .
C55 C54A 1.438(16) .
C55 C58 1.514(12) .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 H57 0.9500 .
C53A C54A 1.399(14) .
C53A H53A 0.9500 .
C54A H54A 0.9500 .
C57A C56A 1.385(14) .
C57A H57A 0.9500 .
C56A H56A 0.9500 .
C58 C59 1.337(18) .
C58 C63 1.37(2) .
C59 C60 1.386(15) .
C59 H59 0.9500 .
C60 C61 1.424(18) .
C60 H60 0.9500 .
C61 C62 1.341(17) .
C61 C64 1.478(12) .
C62 C63 1.421(18) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.363(13) .
C64 C68 1.388(15) .
C65 C66 1.382(13) .
C65 H65 0.9500 .
C66 N6 1.330(12) .
C66 H66 0.9500 .
N6 C67 1.308(13) .
C67 C68 1.390(14) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C74A 1.366(17) .
C69 C70 1.3900 .
C69 C74 1.3900 .
C69 C70A 1.415(16) .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73A 1.355(15) .
C72 C71A 1.387(15) .
C72 C73 1.3900 .
C72 C75 1.524(9) .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 H74 0.9500 .
C70A C71A 1.394(15) .
C70A H70A 0.9500 .
C71A H71A 0.9500 .
C73A C74A 1.392(16) .
C73A H73A 0.9500 .
C74A H74A 0.9500 .
C75 C80 1.369(12) .
C75 C76 1.395(12) .
C76 C77 1.399(13) .
C76 H76 0.9500 .
C77 C78 1.367(13) .
C77 H77 0.9500 .
C78 C79 1.386(11) .
C78 C81 1.498(12) .
C79 C80 1.402(12) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C85 1.364(13) .
C81 C82 1.410(13) .
C82 C83 1.400(13) .
C82 H82 0.9500 .
C83 N7 1.315(11) .
C83 H83 0.9500 .
N7 C84 1.345(11) .
C84 C85 1.404(12) .
C84 H84 0.9500 .
C85 H85 0.9500 .
C86 C87A 1.333(15) .
C86 C87 1.3900 .
C86 C91 1.3900 .
C86 C91A 1.402(15) .
C87 C88 1.3900 .
C87 C88A 2.004(18) .
C87 H87 0.9500 .
C88 C89 1.3900 .
C88 H88 0.9500 .
C89 C88A 1.293(13) .
C89 C90 1.3900 .
C89 C90A 1.497(14) .
C89 C92 1.536(8) .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C97A 1.330(17) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C92 C93A 1.446(16) .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96A 1.327(15) .
C95 C96 1.3900 .
C95 C94A 1.498(15) .
C95 C98 1.529(8) .
C96 C97 1.3900 .
C96 H96 0.9500 .
C97 H97 0.9500 .
C93A C94A 1.387(15) .
C93A H93A 0.9500 .
C94A H94A 0.9500 .
C96A C97A 1.394(14) .
C96A H96A 0.9500 .
C97A H97A 0.9500 .
C98 C99 1.3900 .
C98 C102 1.3900 .
C99 C100 1.3900 .
C99 H99 0.9500 .
C100 N8 1.3900 .
C100 H100 0.9500 .
N8 C101 1.3900 .
N8 Cd1 2.508(5) 1_456
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 Cl1 1.666(14) .
C103 Cl2 1.671(14) .
C103 Cl3 1.693(15) .
C103 H103 1.0000 .
C104 Cl4 1.729(13) .
C104 Cl5 1.746(14) .
C104 Cl6 1.762(12) .
C104 H104 1.0000 .
C105 Cl9 1.682(19) .
C105 Cl8 1.715(19) .
C105 Cl7 1.731(19) .
C105 H105 1.0000 .
C88A C87A 1.377(14) .
C88A H88A 0.9500 .
C87A H87A 0.9500 .
C90A C91A 1.404(14) .
C90A H90A 0.9500 .
C91A H91A 0.9500 .
