#------------------------------------------------------------------------------
#$Date: 2025-11-05 01:48:11 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576191.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_1576191
loop_
_publ_author_name
'Lan, Biliu'
'Li, Ziling'
'Feng, Yanfang'
'Deng, Tao'
'Pan, Min'
'Zhang, Zhong'
_publ_section_title
;
 Light-induced access to a fluorescent Cd7Ag21 nanocluster from a
 halide-supported Cd8X nanocluster directed by a face-capping macrocyclic
 metalloligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04963F
_journal_year                    2025
_chemical_formula_moiety         '2(C60 H96 Cd8 I N12 O24), 3(Cd I4), 11(H2 O)'
_chemical_formula_sum            'C120 H214 Cd19 I14 N24 O59'
_chemical_formula_weight         6849.35
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.0290(2)
_cell_length_b                   16.0290(2)
_cell_length_c                   125.6151(12)
_cell_measurement_reflns_used    20746
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.97
_cell_measurement_theta_min      3.48
_cell_volume                     27950.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -152
_diffrn_reflns_number            39274
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    35.878
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       subrhombic
_exptl_crystal_F_000             19368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.147
_refine_diff_density_min         -3.852
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+695.2057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                5554
_reflns_number_total             5903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5sc04963f3.cif
_cod_data_source_block           20230425-zz-23-3-7-4_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1576191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7619(6) 1.0665(6) 0.37510(6) 0.0413(18) Uani 1 1 d . . .
H1A H 0.8183 1.1232 0.3724 0.050 Uiso 1 1 calc R . .
H1B H 0.7596 1.0105 0.3718 0.050 Uiso 1 1 calc R . .
C2 C 0.7730(6) 1.0615(6) 0.38709(7) 0.0414(18) Uani 1 1 d . . .
H2A H 0.8259 1.0502 0.3885 0.050 Uiso 1 1 calc R . .
H2B H 0.7889 1.1230 0.3902 0.050 Uiso 1 1 calc R . .
C3 C 0.6546(6) 1.0208(6) 0.40162(6) 0.0381(17) Uani 1 1 d . . .
H3A H 0.7082 1.0500 0.4066 0.046 Uiso 1 1 calc R . .
H3B H 0.6017 0.9666 0.4052 0.046 Uiso 1 1 calc R . .
C4 C 0.6240(6) 1.0941(6) 0.39890(6) 0.0420(18) Uani 1 1 d . . .
H4A H 0.5959 1.1055 0.4052 0.050 Uiso 1 1 calc R . .
H4B H 0.6807 1.1545 0.3970 0.050 Uiso 1 1 calc R . .
C5 C 0.5842(7) 1.1385(6) 0.38161(7) 0.0430(18) Uani 1 1 d . . .
H5A H 0.5944 1.1980 0.3848 0.052 Uiso 1 1 calc R . .
H5B H 0.5326 1.1183 0.3764 0.052 Uiso 1 1 calc R . .
C6 C 0.6758(6) 1.1584(5) 0.37581(7) 0.0431(19) Uani 1 1 d . . .
H6A H 0.6855 1.2001 0.3698 0.052 Uiso 1 1 calc R . .
H6B H 0.7301 1.1926 0.3806 0.052 Uiso 1 1 calc R . .
C7 C 0.6632(6) 1.0589(6) 0.36015(6) 0.0406(18) Uani 1 1 d . . .
H7A H 0.6639 1.0008 0.3581 0.049 Uiso 1 1 calc R . .
H7B H 0.7185 1.1129 0.3568 0.049 Uiso 1 1 calc R . .
C8 C 0.5722(6) 1.0531(6) 0.35570(6) 0.0430(19) Uani 1 1 d . . .
H8A H 0.5698 1.1088 0.3583 0.052 Uiso 1 1 calc R . .
H8B H 0.5796 1.0599 0.3480 0.052 Uiso 1 1 calc R . .
C9 C 0.4764(6) 0.9663(6) 0.35789(5) 0.0343(16) Uani 1 1 d . . .
C10 C 0.6923(6) 0.9000(6) 0.39557(6) 0.0394(17) Uani 1 1 d . . .
H10A H 0.6316 0.8528 0.3987 0.047 Uiso 1 1 calc R . .
H10B H 0.7411 0.9210 0.4011 0.047 Uiso 1 1 calc R . .
C11 C 0.7178(6) 0.8503(6) 0.38679(7) 0.0415(18) Uani 1 1 d . . .
H11A H 0.7776 0.8986 0.3836 0.050 Uiso 1 1 calc R . .
H11B H 0.7308 0.8036 0.3902 0.050 Uiso 1 1 calc R . .
C12 C 0.6464(6) 0.7992(6) 0.37790(6) 0.0362(16) Uani 1 1 d . . .
C13 C 0.4540(6) 1.0351(6) 0.39369(7) 0.0390(17) Uani 1 1 d . . .
H13A H 0.4125 1.0171 0.3875 0.047 Uiso 1 1 calc R . .
H13B H 0.4555 1.0911 0.3968 0.047 Uiso 1 1 calc R . .
C14 C 0.4089(6) 0.9535(6) 0.40164(6) 0.0394(17) Uani 1 1 d . . .
H14A H 0.3524 0.9525 0.4046 0.047 Uiso 1 1 calc R . .
H14B H 0.4542 0.9686 0.4074 0.047 Uiso 1 1 calc R . .
C15 C 0.3783(5) 0.8514(5) 0.39774(6) 0.0312(15) Uani 1 1 d . . .
C16 C 0.2012(7) 0.5373(7) 0.31821(7) 0.048(2) Uani 1 1 d . . .
H16A H 0.1575 0.5190 0.3122 0.057 Uiso 1 1 calc R . .
H16B H 0.1712 0.4869 0.3235 0.057 Uiso 1 1 calc R . .
C17 C 0.2498(7) 0.7073(7) 0.31459(6) 0.046(2) Uani 1 1 d . . .
H17A H 0.2661 0.6854 0.3081 0.056 Uiso 1 1 calc R . .
H17B H 0.1985 0.7205 0.3129 0.056 Uiso 1 1 calc R . .
C18 C 0.1214(6) 0.6081(7) 0.32793(7) 0.0455(19) Uani 1 1 d . . .
H18A H 0.1039 0.5574 0.3332 0.055 Uiso 1 1 calc R . .
H18B H 0.0713 0.5837 0.3226 0.055 Uiso 1 1 calc R . .
C19 C 0.1230(7) 0.6939(7) 0.33343(7) 0.046(2) Uani 1 1 d . . .
H19A H 0.1456 0.7459 0.3283 0.056 Uiso 1 1 calc R . .
H19B H 0.0570 0.6755 0.3352 0.056 Uiso 1 1 calc R . .
C20 C 0.1827(6) 0.7338(6) 0.34341(6) 0.0357(16) Uani 1 1 d . . .
Cd1 Cd 0.55206(3) 0.93577(3) 0.380720(3) 0.02722(14) Uani 1 1 d . . .
Cd2 Cd 0.33333 0.66667 0.335699(6) 0.0285(2) Uani 1 3 d S . .
Cd3 Cd 0.33333 0.66667 0.392616(8) 0.0368(2) Uani 1 3 d S . .
Cd4 Cd 0.29268(4) 0.81612(4) 0.361279(4) 0.03634(16) Uani 1 1 d . . .
Cd5 Cd 0.66667 0.33333 0.428234(7) 0.0360(2) Uani 1 3 d S . .
Cd6 Cd 1.0000 0.0000 0.5000 0.0926(8) Uani 1 6 d S . .
I1 I 0.33333 0.66667 0.369230(6) 0.03167(19) Uani 1 3 d S . .
I2 I 0.66667 0.33333 0.450900(6) 0.0368(2) Uani 1 3 d S . .
I3 I 0.80374(4) 0.28768(4) 0.421198(4) 0.04372(16) Uani 1 1 d . . .
I4 I 0.94829(15) 0.13260(15) 0.492281(18) 0.0921(5) Uani 0.50 1 d P . .
I5 I 1.0000 0.0000 0.47912(2) 0.0717(7) Uani 0.50 3 d SP . .
N1 N 0.6744(5) 1.0703(5) 0.37194(5) 0.0351(13) Uani 1 1 d . . .
N2 N 0.6837(5) 0.9839(5) 0.39222(5) 0.0346(13) Uani 1 1 d . . .
N3 N 0.5534(5) 1.0638(5) 0.39002(5) 0.0340(13) Uani 1 1 d . . .
N4 N 0.2133(5) 0.6278(5) 0.32276(5) 0.0378(14) Uani 1 1 d . . .
O1 O 0.4618(4) 0.9163(4) 0.36619(4) 0.0469(14) Uani 1 1 d . . .
O2 O 0.4095(5) 0.9436(5) 0.35150(5) 0.0544(16) Uani 1 1 d . . .
O3 O 0.5771(4) 0.8151(4) 0.37591(5) 0.0427(13) Uani 1 1 d . . .
O4 O 0.6558(6) 0.7407(6) 0.37239(6) 0.067(2) Uani 1 1 d . . .
O5 O 0.4207(4) 0.8376(4) 0.39018(4) 0.0418(13) Uani 1 1 d . . .
O6 O 0.3135(4) 0.7809(4) 0.40249(5) 0.0489(14) Uani 1 1 d . . .
O7 O 0.2512(4) 0.7181(5) 0.34557(4) 0.0436(13) Uani 1 1 d . . .
O8 O 0.1632(5) 0.7821(5) 0.34962(5) 0.0497(14) Uani 1 1 d . . .
O9 O 0.1632(5) 0.66667 0.4167 0.051(2) Uani 1 2 d S . .
H9C H 0.2162 0.6906 0.4133 0.076 Uiso 0.50 1 d PR . .
H9D H 0.1374 0.6063 0.4157 0.076 Uiso 0.50 1 d PR . .
O10 O 0.66667 0.33333 0.4015(6) 0.453(7) Uani 1 3 d SU . .
H10C H 0.6722 0.2869 0.4040 0.680 Uiso 0.66667 1 d PR . .
O11 O 0.7690(11) 0.7170(13) 0.46847(19) 0.209(10) Uani 1 1 d . . .
H11C H 0.8196 0.7715 0.4677 0.313 Uiso 1 1 d R . .
H11D H 0.7223 0.7279 0.4683 0.313 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
N1 C1 C2 113.7(7) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N2 C2 C1 112.5(6) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 114.4(6) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N3 C4 C3 113.8(6) . . ?
N3 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C6 113.9(7) . . ?
N3 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N1 C6 C5 113.8(7) . . ?
N1 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C8 115.2(7) . . ?
N1 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8A 107.4 . . ?
C7 C8 H8A 107.4 . . ?
C9 C8 H8B 107.4 . . ?
C7 C8 H8B 107.4 . . ?
H8A C8 H8B 106.9 . . ?
O2 C9 O1 119.3(7) . . ?
O2 C9 C8 119.3(7) . . ?
O1 C9 C8 121.4(7) . . ?
O2 C9 Cd4 56.8(4) . . ?
O1 C9 Cd4 62.6(4) . . ?
C8 C9 Cd4 174.8(6) . . ?
N2 C10 C11 116.0(6) . . ?
N2 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N2 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11A 107.5 . . ?
C10 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
C10 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
O4 C12 O3 119.2(7) . . ?
O4 C12 C11 118.7(7) . . ?
O3 C12 C11 122.1(7) . . ?
O4 C12 Cd4 59.5(4) . 3_565 ?
O3 C12 Cd4 59.8(4) . 3_565 ?
C11 C12 Cd4 177.6(6) . 3_565 ?
N3 C13 C14 116.5(7) . . ?
N3 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N3 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 118.2(6) . . ?
C13 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
C15 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
O6 C15 O5 119.1(7) . . ?
O6 C15 C14 119.6(7) . . ?
O5 C15 C14 121.2(7) . . ?
O6 C15 Cd3 58.8(4) . . ?
O5 C15 Cd3 60.3(4) . . ?
C14 C15 Cd3 173.9(5) . . ?
N4 C16 C17 114.8(7) . 2_665 ?
N4 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 2_665 . ?
N4 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 2_665 . ?
H16A C16 H16B 107.6 . . ?
C16 C17 N4 113.5(6) 3_565 . ?
C16 C17 H17A 108.9 3_565 . ?
N4 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 3_565 . ?
N4 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N4 C18 C19 115.8(7) . . ?
N4 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
N4 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 118.5(7) . . ?
C20 C19 H19A 107.7 . . ?
C18 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
C18 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
O8 C20 O7 120.0(7) . . ?
O8 C20 C19 118.7(7) . . ?
O7 C20 C19 121.3(7) . . ?
O8 C20 Cd4 59.4(4) . . ?
O7 C20 Cd4 60.7(4) . . ?
C19 C20 Cd4 176.9(6) . . ?
O5 Cd1 O3 92.8(2) . . ?
O5 Cd1 O1 91.1(2) . . ?
O3 Cd1 O1 92.4(2) . . ?
O5 Cd1 N1 163.3(2) . . ?
O3 Cd1 N1 103.8(2) . . ?
O1 Cd1 N1 86.0(2) . . ?
O5 Cd1 N2 106.3(2) . . ?
O3 Cd1 N2 86.0(2) . . ?
O1 Cd1 N2 162.6(2) . . ?
N1 Cd1 N2 77.6(2) . . ?
O5 Cd1 N3 86.8(2) . . ?
O3 Cd1 N3 163.2(2) . . ?
O1 Cd1 N3 104.4(2) . . ?
N1 Cd1 N3 78.0(2) . . ?
N2 Cd1 N3 78.1(2) . . ?
O7 Cd2 O7 92.41(19) . 3_565 ?
O7 Cd2 O7 92.41(19) . 2_665 ?
O7 Cd2 O7 92.41(19) 3_565 2_665 ?
O7 Cd2 N4 85.8(2) . . ?
O7 Cd2 N4 162.1(2) 3_565 . ?
O7 Cd2 N4 105.5(2) 2_665 . ?
O7 Cd2 N4 105.5(2) . 3_565 ?
O7 Cd2 N4 85.8(2) 3_565 3_565 ?
O7 Cd2 N4 162.1(2) 2_665 3_565 ?
N4 Cd2 N4 77.5(3) . 3_565 ?
O7 Cd2 N4 162.1(2) . 2_665 ?
O7 Cd2 N4 105.5(2) 3_565 2_665 ?
O7 Cd2 N4 85.8(2) 2_665 2_665 ?
N4 Cd2 N4 77.5(3) . 2_665 ?
N4 Cd2 N4 77.5(3) 3_565 2_665 ?
O6 Cd3 O6 95.0(2) . 2_665 ?
O6 Cd3 O6 95.0(2) . 3_565 ?
O6 Cd3 O6 95.0(2) 2_665 3_565 ?
O6 Cd3 O5 53.69(19) . . ?
O6 Cd3 O5 148.6(2) 2_665 . ?
O6 Cd3 O5 86.6(2) 3_565 . ?
O6 Cd3 O5 86.6(2) . 2_665 ?
O6 Cd3 O5 53.69(19) 2_665 2_665 ?
O6 Cd3 O5 148.6(2) 3_565 2_665 ?
O5 Cd3 O5 118.38(6) . 2_665 ?
O6 Cd3 O5 148.6(2) . 3_565 ?
O6 Cd3 O5 86.6(2) 2_665 3_565 ?
O6 Cd3 O5 53.69(19) 3_565 3_565 ?
O5 Cd3 O5 118.38(6) . 3_565 ?
O5 Cd3 O5 118.38(6) 2_665 3_565 ?
O6 Cd3 C15 26.7(2) . . ?
O6 Cd3 C15 121.6(2) 2_665 . ?
O6 Cd3 C15 90.1(2) 3_565 . ?
O5 Cd3 C15 27.0(2) . . ?
O5 Cd3 C15 104.1(2) 2_665 . ?
O5 Cd3 C15 137.5(2) 3_565 . ?
O6 Cd3 C15 90.1(2) . 2_665 ?
O6 Cd3 C15 26.7(2) 2_665 2_665 ?
O6 Cd3 C15 121.6(2) 3_565 2_665 ?
O5 Cd3 C15 137.5(2) . 2_665 ?
O5 Cd3 C15 27.0(2) 2_665 2_665 ?
O5 Cd3 C15 104.1(2) 3_565 2_665 ?
C15 Cd3 C15 114.70(11) . 2_665 ?
O6 Cd3 C15 121.6(2) . 3_565 ?
O6 Cd3 C15 90.1(2) 2_665 3_565 ?
O6 Cd3 C15 26.7(2) 3_565 3_565 ?
O5 Cd3 C15 104.1(2) . 3_565 ?
O5 Cd3 C15 137.5(2) 2_665 3_565 ?
O5 Cd3 C15 27.0(2) 3_565 3_565 ?
C15 Cd3 C15 114.70(11) . 3_565 ?
C15 Cd3 C15 114.70(11) 2_665 3_565 ?
O6 Cd3 I1 121.68(16) . . ?
O6 Cd3 I1 121.68(16) 2_665 . ?
O6 Cd3 I1 121.68(16) 3_565 . ?
O5 Cd3 I1 82.64(13) . . ?
O5 Cd3 I1 82.64(13) 2_665 . ?
O5 Cd3 I1 82.64(13) 3_565 . ?
C15 Cd3 I1 103.53(15) . . ?
C15 Cd3 I1 103.53(15) 2_665 . ?
C15 Cd3 I1 103.53(15) 3_565 . ?
O2 Cd4 O4 94.4(3) . 2_665 ?
O2 Cd4 O3 148.7(2) . 2_665 ?
O4 Cd4 O3 54.5(2) 2_665 2_665 ?
O2 Cd4 O8 96.0(2) . . ?
O4 Cd4 O8 93.0(3) 2_665 . ?
O3 Cd4 O8 90.0(2) 2_665 . ?
O2 Cd4 O7 88.8(2) . . ?
O4 Cd4 O7 147.4(3) 2_665 . ?
O3 Cd4 O7 119.0(2) 2_665 . ?
O8 Cd4 O7 54.4(2) . . ?
O2 Cd4 O1 53.9(2) . . ?
O4 Cd4 O1 87.6(3) 2_665 . ?
O3 Cd4 O1 114.3(2) 2_665 . ?
O8 Cd4 O1 149.8(2) . . ?
O7 Cd4 O1 119.5(2) . . ?
O2 Cd4 C12 121.0(3) . 2_665 ?
O4 Cd4 C12 26.6(2) 2_665 2_665 ?
O3 Cd4 C12 27.9(2) 2_665 2_665 ?
O8 Cd4 C12 91.4(2) . 2_665 ?
O7 Cd4 C12 138.4(2) . 2_665 ?
O1 Cd4 C12 102.0(2) . 2_665 ?
O2 Cd4 C20 91.8(2) . . ?
O4 Cd4 C20 119.8(3) 2_665 . ?
O3 Cd4 C20 106.4(2) 2_665 . ?
O8 Cd4 C20 26.9(2) . . ?
O7 Cd4 C20 27.5(2) . . ?
O1 Cd4 C20 139.2(2) . . ?
C12 Cd4 C20 115.8(2) 2_665 . ?
O2 Cd4 C9 26.6(2) . . ?
O4 Cd4 C9 90.4(2) 2_665 . ?
O3 Cd4 C9 134.9(2) 2_665 . ?
O8 Cd4 C9 122.5(2) . . ?
O7 Cd4 C9 105.7(2) . . ?
O1 Cd4 C9 27.4(2) . . ?
C12 Cd4 C9 113.3(2) 2_665 . ?
C20 Cd4 C9 116.3(2) . . ?
O2 Cd4 I1 119.08(18) . . ?
O4 Cd4 I1 124.0(2) 2_665 . ?
O3 Cd4 I1 81.78(14) 2_665 . ?
O8 Cd4 I1 123.06(16) . . ?
O7 Cd4 I1 81.28(14) . . ?
O1 Cd4 I1 79.95(15) . . ?
C12 Cd4 I1 104.28(17) 2_665 . ?
C20 Cd4 I1 103.61(17) . . ?
C9 Cd4 I1 100.87(16) . . ?
I3 Cd5 I3 110.42(2) . 3_665 ?
I3 Cd5 I3 110.42(2) . 2_655 ?
I3 Cd5 I3 110.42(2) 3_665 2_655 ?
I3 Cd5 I2 108.51(2) . . ?
I3 Cd5 I2 108.51(2) 3_665 . ?
I3 Cd5 I2 108.51(2) 2_655 . ?
I5 Cd6 I5 180.000(1) 19_756 . ?
I5 Cd6 I4 69.83(5) 19_756 20_666 ?
I5 Cd6 I4 110.17(5) . 20_666 ?
I5 Cd6 I4 69.83(5) 19_756 21_546 ?
I5 Cd6 I4 110.17(5) . 21_546 ?
I4 Cd6 I4 108.76(5) 20_666 21_546 ?
I5 Cd6 I4 69.83(5) 19_756 19_756 ?
I5 Cd6 I4 110.17(5) . 19_756 ?
I4 Cd6 I4 108.76(5) 20_666 19_756 ?
I4 Cd6 I4 108.76(5) 21_546 19_756 ?
I5 Cd6 I4 110.17(5) 19_756 2_645 ?
I5 Cd6 I4 69.83(5) . 2_645 ?
I4 Cd6 I4 180.00(9) 20_666 2_645 ?
I4 Cd6 I4 71.24(5) 21_546 2_645 ?
I4 Cd6 I4 71.24(5) 19_756 2_645 ?
I5 Cd6 I4 110.17(5) 19_756 . ?
I5 Cd6 I4 69.83(5) . . ?
I4 Cd6 I4 71.24(5) 20_666 . ?
I4 Cd6 I4 71.24(5) 21_546 . ?
I4 Cd6 I4 180.00(9) 19_756 . ?
I4 Cd6 I4 108.76(5) 2_645 . ?
I5 Cd6 I4 110.17(5) 19_756 3_765 ?
I5 Cd6 I4 69.83(5) . 3_765 ?
I4 Cd6 I4 71.24(5) 20_666 3_765 ?
I4 Cd6 I4 180.00(9) 21_546 3_765 ?
I4 Cd6 I4 71.24(5) 19_756 3_765 ?
I4 Cd6 I4 108.76(5) 2_645 3_765 ?
I4 Cd6 I4 108.76(5) . 3_765 ?
Cd3 I1 Cd4 109.766(17) . . ?
Cd3 I1 Cd4 109.766(17) . 2_665 ?
Cd4 I1 Cd4 109.175(17) . 2_665 ?
Cd3 I1 Cd4 109.766(17) . 3_565 ?
Cd4 I1 Cd4 109.175(17) . 3_565 ?
Cd4 I1 Cd4 109.174(17) 2_665 3_565 ?
Cd6 I4 I5 52.24(6) . . ?
Cd6 I5 I4 57.94(6) . 3_765 ?
Cd6 I5 I4 57.94(6) . 2_645 ?
I4 I5 I4 94.43(8) 3_765 2_645 ?
Cd6 I5 I4 57.94(6) . . ?
I4 I5 I4 94.43(8) 3_765 . ?
I4 I5 I4 94.43(8) 2_645 . ?
C6 N1 C1 112.7(7) . . ?
C6 N1 C7 112.6(6) . . ?
C1 N1 C7 108.6(6) . . ?
C6 N1 Cd1 109.2(5) . . ?
C1 N1 Cd1 102.1(5) . . ?
C7 N1 Cd1 111.1(5) . . ?
C10 N2 C2 113.3(7) . . ?
C10 N2 C3 108.9(6) . . ?
C2 N2 C3 111.7(6) . . ?
C10 N2 Cd1 110.7(4) . . ?
C2 N2 Cd1 109.8(5) . . ?
C3 N2 Cd1 102.0(4) . . ?
C5 N3 C4 112.3(7) . . ?
C5 N3 C13 110.0(6) . . ?
C4 N3 C13 112.9(6) . . ?
C5 N3 Cd1 101.8(4) . . ?
C4 N3 Cd1 109.3(5) . . ?
C13 N3 Cd1 110.0(4) . . ?
C16 N4 C18 109.2(7) . . ?
C16 N4 C17 111.8(6) . . ?
C18 N4 C17 113.6(7) . . ?
C16 N4 Cd2 102.5(5) . . ?
C18 N4 Cd2 110.2(4) . . ?
C17 N4 Cd2 109.1(5) . . ?
C9 O1 Cd1 132.7(5) . . ?
C9 O1 Cd4 90.1(5) . . ?
Cd1 O1 Cd4 136.2(3) . . ?
C9 O2 Cd4 96.6(5) . . ?
C12 O3 Cd1 131.6(5) . . ?
C12 O3 Cd4 92.4(4) . 3_565 ?
Cd1 O3 Cd4 132.9(2) . 3_565 ?
C12 O4 Cd4 93.9(5) . 3_565 ?
C15 O5 Cd1 133.1(5) . . ?
C15 O5 Cd3 92.7(4) . . ?
Cd1 O5 Cd3 132.8(3) . . ?
C15 O6 Cd3 94.5(5) . . ?
C20 O7 Cd2 132.7(5) . . ?
C20 O7 Cd4 91.7(5) . . ?
Cd2 O7 Cd4 132.3(3) . . ?
C20 O8 Cd4 93.8(5) . . ?
H9C O9 H9D 104.5 . . ?
H11C O11 H11D 105.7 . . ?
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
C1 N1 1.488(10) . ?
C1 C2 1.523(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.493(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.496(10) . ?
C3 C4 1.522(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.487(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.485(11) . ?
C5 C6 1.523(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.483(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.492(9) . ?
C7 C8 1.521(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.495(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.240(10) . ?
C9 O1 1.263(9) . ?
C9 Cd4 2.749(8) . ?
C10 N2 1.479(10) . ?
C10 C11 1.531(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.232(10) . ?
C12 O3 1.284(10) . ?
C12 Cd4 2.741(8) 3_565 ?
C13 N3 1.492(10) . ?
C13 C14 1.511(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.535(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O6 1.240(9) . ?
C15 O5 1.251(9) . ?
C15 Cd3 2.751(7) . ?
C16 N4 1.479(11) . ?
C16 C17 1.498(13) 2_665 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C16 1.498(14) 3_565 ?
C17 N4 1.508(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N4 1.491(11) . ?
C18 C19 1.528(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.512(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O8 1.244(10) . ?
C20 O7 1.272(10) . ?
C20 Cd4 2.749(8) . ?
Cd1 O5 2.238(5) . ?
Cd1 O3 2.246(5) . ?
Cd1 O1 2.252(5) . ?
Cd1 N1 2.341(6) . ?
Cd1 N2 2.347(6) . ?
Cd1 N3 2.353(6) . ?
Cd2 O7 2.244(6) . ?
Cd2 O7 2.244(6) 3_565 ?
Cd2 O7 2.244(6) 2_665 ?
Cd2 N4 2.352(6) . ?
Cd2 N4 2.352(6) 3_565 ?
Cd2 N4 2.352(6) 2_665 ?
Cd3 O6 2.362(6) . ?
Cd3 O6 2.362(6) 2_665 ?
Cd3 O6 2.362(6) 3_565 ?
Cd3 O5 2.393(6) . ?
Cd3 O5 2.393(5) 2_665 ?
Cd3 O5 2.393(5) 3_565 ?
Cd3 C15 2.751(8) 2_665 ?
Cd3 C15 2.751(8) 3_565 ?
Cd3 I1 2.9378(12) . ?
Cd4 O2 2.316(6) . ?
Cd4 O4 2.366(7) 2_665 ?
Cd4 O3 2.370(5) 2_665 ?
Cd4 O8 2.371(6) . ?
Cd4 O7 2.399(5) . ?
Cd4 O1 2.440(6) . ?
Cd4 C12 2.741(8) 2_665 ?
Cd4 I1 2.9533(6) . ?
Cd5 I3 2.7843(6) . ?
Cd5 I3 2.7843(6) 3_665 ?
Cd5 I3 2.7843(6) 2_655 ?
Cd5 I2 2.8473(12) . ?
Cd6 I5 2.623(3) 19_756 ?
Cd6 I5 2.623(3) . ?
Cd6 I4 2.812(2) 20_666 ?
Cd6 I4 2.8119(19) 21_546 ?
Cd6 I4 2.8119(19) 19_756 ?
Cd6 I4 2.812(2) 2_645 ?
Cd6 I4 2.8119(19) . ?
Cd6 I4 2.8119(19) 3_765 ?
I1 Cd4 2.9533(6) 2_665 ?
I1 Cd4 2.9533(6) 3_565 ?
I4 I5 3.115(3) . ?
I5 I4 3.115(3) 3_765 ?
I5 I4 3.115(3) 2_645 ?
O3 Cd4 2.370(5) 3_565 ?
O4 Cd4 2.366(7) 3_565 ?
O9 H9C 0.8499 . ?
O9 H9D 0.8499 . ?
O10 H10C 0.8498 . ?
O11 H11C 0.8499 . ?
O11 H11D 0.8504 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 50.8(10) . . . . ?
N2 C3 C4 N3 48.7(10) . . . . ?
N3 C5 C6 N1 49.8(10) . . . . ?
N1 C7 C8 C9 -69.4(10) . . . . ?
C7 C8 C9 O2 -153.1(8) . . . . ?
C7 C8 C9 O1 27.7(12) . . . . ?
N2 C10 C11 C12 -66.0(10) . . . . ?
C10 C11 C12 O4 -162.8(9) . . . . ?
C10 C11 C12 O3 17.6(12) . . . . ?
N3 C13 C14 C15 -70.9(9) . . . . ?
C13 C14 C15 O6 -154.8(8) . . . . ?
C13 C14 C15 O5 28.8(11) . . . . ?
N4 C18 C19 C20 -68.8(10) . . . . ?
C18 C19 C20 O8 -158.7(8) . . . . ?
C18 C19 C20 O7 20.7(12) . . . . ?
O5 C15 Cd3 O6 -176.7(8) . . . . ?
O6 C15 Cd3 O6 -5.1(5) . . . 2_665 ?
O5 C15 Cd3 O6 178.2(4) . . . 2_665 ?
O6 C15 Cd3 O6 -100.9(6) . . . 3_565 ?
O5 C15 Cd3 O6 82.4(5) . . . 3_565 ?
O6 C15 Cd3 O5 176.7(8) . . . . ?
O6 C15 Cd3 O5 50.7(5) . . . 2_665 ?
O5 C15 Cd3 O5 -126.0(5) . . . 2_665 ?
O6 C15 Cd3 O5 -129.8(5) . . . 3_565 ?
O5 C15 Cd3 O5 53.6(5) . . . 3_565 ?
O6 C15 Cd3 C15 24.3(6) . . . 2_665 ?
O5 C15 Cd3 C15 -152.4(4) . . . 2_665 ?
O6 C15 Cd3 C15 -111.6(4) . . . 3_565 ?
O5 C15 Cd3 C15 71.7(6) . . . 3_565 ?
O6 C15 Cd3 I1 136.3(5) . . . . ?
O5 C15 Cd3 I1 -40.3(5) . . . . ?
O8 C20 Cd4 O2 -99.6(5) . . . . ?
O7 C20 Cd4 O2 83.8(5) . . . . ?
O8 C20 Cd4 O4 -3.5(6) . . . 2_665 ?
O7 C20 Cd4 O4 179.9(4) . . . 2_665 ?
O8 C20 Cd4 O3 54.6(5) . . . 2_665 ?
O7 C20 Cd4 O3 -122.0(5) . . . 2_665 ?
O7 C20 Cd4 O8 -176.6(8) . . . . ?
O8 C20 Cd4 O7 176.6(8) . . . . ?
O8 C20 Cd4 O1 -129.8(5) . . . . ?
O7 C20 Cd4 O1 53.6(6) . . . . ?
O8 C20 Cd4 C12 26.3(6) . . . 2_665 ?
O7 C20 Cd4 C12 -150.3(5) . . . 2_665 ?
O8 C20 Cd4 C9 -110.5(5) . . . . ?
O7 C20 Cd4 C9 72.9(5) . . . . ?
O8 C20 Cd4 I1 139.9(5) . . . . ?
O7 C20 Cd4 I1 -36.7(5) . . . . ?
O1 C9 Cd4 O2 -176.9(8) . . . . ?
O2 C9 Cd4 O4 -99.0(6) . . . 2_665 ?
O1 C9 Cd4 O4 84.1(5) . . . 2_665 ?
O2 C9 Cd4 O3 -134.6(5) . . . 2_665 ?
O1 C9 Cd4 O3 48.5(6) . . . 2_665 ?
O2 C9 Cd4 O8 -5.2(6) . . . . ?
O1 C9 Cd4 O8 177.9(4) . . . . ?
O2 C9 Cd4 O7 52.3(6) . . . . ?
O1 C9 Cd4 O7 -124.6(5) . . . . ?
O2 C9 Cd4 O1 176.9(8) . . . . ?
O2 C9 Cd4 C12 -113.0(6) . . . 2_665 ?
O1 C9 Cd4 C12 70.1(5) . . . 2_665 ?
O2 C9 Cd4 C20 24.9(6) . . . . ?
O1 C9 Cd4 C20 -152.0(5) . . . . ?
O2 C9 Cd4 I1 136.2(5) . . . . ?
O1 C9 Cd4 I1 -40.7(5) . . . . ?
O6 Cd3 I1 Cd4 -3.83(17) . . . . ?
O6 Cd3 I1 Cd4 116.17(17) 2_665 . . . ?
O6 Cd3 I1 Cd4 -123.83(17) 3_565 . . . ?
O5 Cd3 I1 Cd4 -42.44(15) . . . . ?
O5 Cd3 I1 Cd4 77.56(15) 2_665 . . . ?
O5 Cd3 I1 Cd4 -162.44(15) 3_565 . . . ?
C15 Cd3 I1 Cd4 -25.21(15) . . . . ?
C15 Cd3 I1 Cd4 94.79(15) 2_665 . . . ?
C15 Cd3 I1 Cd4 -145.21(15) 3_565 . . . ?
O6 Cd3 I1 Cd4 -123.83(17) . . . 2_665 ?
O6 Cd3 I1 Cd4 -3.83(17) 2_665 . . 2_665 ?
O6 Cd3 I1 Cd4 116.17(17) 3_565 . . 2_665 ?
O5 Cd3 I1 Cd4 -162.44(15) . . . 2_665 ?
O5 Cd3 I1 Cd4 -42.44(15) 2_665 . . 2_665 ?
O5 Cd3 I1 Cd4 77.56(15) 3_565 . . 2_665 ?
C15 Cd3 I1 Cd4 -145.21(15) . . . 2_665 ?
C15 Cd3 I1 Cd4 -25.21(15) 2_665 . . 2_665 ?
C15 Cd3 I1 Cd4 94.79(15) 3_565 . . 2_665 ?
O6 Cd3 I1 Cd4 116.17(17) . . . 3_565 ?
O6 Cd3 I1 Cd4 -123.83(17) 2_665 . . 3_565 ?
O6 Cd3 I1 Cd4 -3.83(17) 3_565 . . 3_565 ?
O5 Cd3 I1 Cd4 77.56(15) . . . 3_565 ?
O5 Cd3 I1 Cd4 -162.44(15) 2_665 . . 3_565 ?
O5 Cd3 I1 Cd4 -42.44(15) 3_565 . . 3_565 ?
C15 Cd3 I1 Cd4 94.79(15) . . . 3_565 ?
C15 Cd3 I1 Cd4 -145.21(15) 2_665 . . 3_565 ?
C15 Cd3 I1 Cd4 -25.21(15) 3_565 . . 3_565 ?
O2 Cd4 I1 Cd3 116.43(19) . . . . ?
O4 Cd4 I1 Cd3 -2.3(2) 2_665 . . . ?
O3 Cd4 I1 Cd3 -38.68(15) 2_665 . . . ?
O8 Cd4 I1 Cd3 -123.32(17) . . . . ?
O7 Cd4 I1 Cd3 -159.90(15) . . . . ?
O1 Cd4 I1 Cd3 77.92(15) . . . . ?
C12 Cd4 I1 Cd3 -22.06(17) 2_665 . . . ?
C20 Cd4 I1 Cd3 -143.65(16) . . . . ?
C9 Cd4 I1 Cd3 95.64(15) . . . . ?
O2 Cd4 I1 Cd4 -123.21(18) . . . 2_665 ?
O4 Cd4 I1 Cd4 118.1(2) 2_665 . . 2_665 ?
O3 Cd4 I1 Cd4 81.68(15) 2_665 . . 2_665 ?
O8 Cd4 I1 Cd4 -2.96(18) . . . 2_665 ?
O7 Cd4 I1 Cd4 -39.54(15) . . . 2_665 ?
O1 Cd4 I1 Cd4 -161.72(15) . . . 2_665 ?
C12 Cd4 I1 Cd4 98.30(17) 2_665 . . 2_665 ?
C20 Cd4 I1 Cd4 -23.29(16) . . . 2_665 ?
C9 Cd4 I1 Cd4 -144.00(15) . . . 2_665 ?
O2 Cd4 I1 Cd4 -3.93(19) . . . 3_565 ?
O4 Cd4 I1 Cd4 -122.6(2) 2_665 . . 3_565 ?
O3 Cd4 I1 Cd4 -159.04(15) 2_665 . . 3_565 ?
O8 Cd4 I1 Cd4 116.32(17) . . . 3_565 ?
O7 Cd4 I1 Cd4 79.74(15) . . . 3_565 ?
O1 Cd4 I1 Cd4 -42.44(15) . . . 3_565 ?
C12 Cd4 I1 Cd4 -142.41(17) 2_665 . . 3_565 ?
C20 Cd4 I1 Cd4 95.99(16) . . . 3_565 ?
C9 Cd4 I1 Cd4 -24.72(15) . . . 3_565 ?
I5 Cd6 I4 I5 180.000(3) 19_756 . . . ?
I4 Cd6 I4 I5 120.85(6) 20_666 . . . ?
I4 Cd6 I4 I5 -120.85(6) 21_546 . . . ?
I4 Cd6 I4 I5 -59.15(6) 2_645 . . . ?
I4 Cd6 I4 I5 59.15(6) 3_765 . . . ?
I4 Cd6 I5 I4 60.0 20_666 . . 3_765 ?
I4 Cd6 I5 I4 180.0 21_546 . . 3_765 ?
I4 Cd6 I5 I4 -60.0 19_756 . . 3_765 ?
I4 Cd6 I5 I4 -120.000(1) 2_645 . . 3_765 ?
I4 Cd6 I5 I4 120.0 . . . 3_765 ?
I4 Cd6 I5 I4 180.0 20_666 . . 2_645 ?
I4 Cd6 I5 I4 -60.0 21_546 . . 2_645 ?
I4 Cd6 I5 I4 60.0 19_756 . . 2_645 ?
I4 Cd6 I5 I4 -120.0 . . . 2_645 ?
I4 Cd6 I5 I4 120.0 3_765 . . 2_645 ?
I4 Cd6 I5 I4 -60.000(3) 20_666 . . . ?
I4 Cd6 I5 I4 60.000(2) 21_546 . . . ?
I4 Cd6 I5 I4 180.000(2) 19_756 . . . ?
I4 Cd6 I5 I4 120.000(2) 2_645 . . . ?
I4 Cd6 I5 I4 -120.000(2) 3_765 . . . ?
Cd6 I4 I5 I4 -47.40(5) . . . 3_765 ?
Cd6 I4 I5 I4 47.40(5) . . . 2_645 ?
C5 C6 N1 C1 -129.6(7) . . . . ?
C5 C6 N1 C7 107.1(8) . . . . ?
C5 C6 N1 Cd1 -16.9(8) . . . . ?
C2 C1 N1 C6 63.5(9) . . . . ?
C2 C1 N1 C7 -171.0(7) . . . . ?
C2 C1 N1 Cd1 -53.5(7) . . . . ?
C8 C7 N1 C6 -59.1(9) . . . . ?
C8 C7 N1 C1 175.4(7) . . . . ?
C8 C7 N1 Cd1 63.8(8) . . . . ?
O5 Cd1 N1 C6 17.0(11) . . . . ?
O3 Cd1 N1 C6 -171.0(5) . . . . ?
O1 Cd1 N1 C6 97.5(5) . . . . ?
N2 Cd1 N1 C6 -88.4(5) . . . . ?
N3 Cd1 N1 C6 -8.1(5) . . . . ?
O5 Cd1 N1 C1 136.6(7) . . . . ?
O3 Cd1 N1 C1 -51.5(5) . . . . ?
O1 Cd1 N1 C1 -143.0(5) . . . . ?
N2 Cd1 N1 C1 31.2(5) . . . . ?
N3 Cd1 N1 C1 111.4(5) . . . . ?
O5 Cd1 N1 C7 -107.8(8) . . . . ?
O3 Cd1 N1 C7 64.1(5) . . . . ?
O1 Cd1 N1 C7 -27.4(5) . . . . ?
N2 Cd1 N1 C7 146.8(6) . . . . ?
N3 Cd1 N1 C7 -133.0(6) . . . . ?
C11 C10 N2 C2 -57.5(9) . . . . ?
C11 C10 N2 C3 177.7(7) . . . . ?
C11 C10 N2 Cd1 66.3(7) . . . . ?
C1 C2 N2 C10 106.7(8) . . . . ?
C1 C2 N2 C3 -130.0(7) . . . . ?
C1 C2 N2 Cd1 -17.6(8) . . . . ?
C4 C3 N2 C10 -168.5(7) . . . . ?
C4 C3 N2 C2 65.7(9) . . . . ?
C4 C3 N2 Cd1 -51.5(7) . . . . ?
O5 Cd1 N2 C10 63.0(5) . . . . ?
O3 Cd1 N2 C10 -28.7(5) . . . . ?
O1 Cd1 N2 C10 -113.9(8) . . . . ?
N1 Cd1 N2 C10 -133.7(5) . . . . ?
N3 Cd1 N2 C10 146.1(5) . . . . ?
O5 Cd1 N2 C2 -171.2(5) . . . . ?
O3 Cd1 N2 C2 97.1(5) . . . . ?
O1 Cd1 N2 C2 11.9(11) . . . . ?
N1 Cd1 N2 C2 -7.9(5) . . . . ?
N3 Cd1 N2 C2 -88.1(5) . . . . ?
O5 Cd1 N2 C3 -52.7(5) . . . . ?
O3 Cd1 N2 C3 -144.4(5) . . . . ?
O1 Cd1 N2 C3 130.4(8) . . . . ?
N1 Cd1 N2 C3 110.6(5) . . . . ?
N3 Cd1 N2 C3 30.4(5) . . . . ?
C6 C5 N3 C4 64.8(9) . . . . ?
C6 C5 N3 C13 -168.6(7) . . . . ?
C6 C5 N3 Cd1 -52.0(7) . . . . ?
C3 C4 N3 C5 -128.2(7) . . . . ?
C3 C4 N3 C13 106.7(8) . . . . ?
C3 C4 N3 Cd1 -16.1(8) . . . . ?
C14 C13 N3 C5 175.1(7) . . . . ?
C14 C13 N3 C4 -58.6(9) . . . . ?
C14 C13 N3 Cd1 63.8(7) . . . . ?
O5 Cd1 N3 C5 -142.3(5) . . . . ?
O3 Cd1 N3 C5 128.8(8) . . . . ?
O1 Cd1 N3 C5 -52.0(5) . . . . ?
N1 Cd1 N3 C5 30.7(5) . . . . ?
N2 Cd1 N3 C5 110.4(5) . . . . ?
O5 Cd1 N3 C4 98.8(5) . . . . ?
O3 Cd1 N3 C4 9.9(11) . . . . ?
O1 Cd1 N3 C4 -170.8(5) . . . . ?
N1 Cd1 N3 C4 -88.2(5) . . . . ?
N2 Cd1 N3 C4 -8.5(5) . . . . ?
O5 Cd1 N3 C13 -25.7(5) . . . . ?
O3 Cd1 N3 C13 -114.6(8) . . . . ?
O1 Cd1 N3 C13 64.6(5) . . . . ?
N1 Cd1 N3 C13 147.3(5) . . . . ?
N2 Cd1 N3 C13 -133.0(5) . . . . ?
C17 C16 N4 C18 -169.1(7) 2_665 . . . ?
C17 C16 N4 C17 64.4(10) 2_665 . . . ?
C17 C16 N4 Cd2 -52.2(7) 2_665 . . . ?
C19 C18 N4 C16 177.8(7) . . . . ?
C19 C18 N4 C17 -56.8(9) . . . . ?
C19 C18 N4 Cd2 65.9(8) . . . . ?
C16 C17 N4 C16 -128.8(8) 3_565 . . . ?
C16 C17 N4 C18 107.1(9) 3_565 . . . ?
C16 C17 N4 Cd2 -16.2(9) 3_565 . . . ?
O7 Cd2 N4 C16 -142.9(5) . . . . ?
O7 Cd2 N4 C16 132.3(8) 3_565 . . . ?
O7 Cd2 N4 C16 -51.5(5) 2_665 . . . ?
N4 Cd2 N4 C16 110.2(4) 3_565 . . . ?
N4 Cd2 N4 C16 30.5(5) 2_665 . . . ?
O7 Cd2 N4 C18 -26.8(5) . . . . ?
O7 Cd2 N4 C18 -111.6(8) 3_565 . . . ?
O7 Cd2 N4 C18 64.6(6) 2_665 . . . ?
N4 Cd2 N4 C18 -133.7(7) 3_565 . . . ?
N4 Cd2 N4 C18 146.6(6) 2_665 . . . ?
O7 Cd2 N4 C17 98.5(5) . . . . ?
O7 Cd2 N4 C17 13.7(11) 3_565 . . . ?
O7 Cd2 N4 C17 -170.1(5) 2_665 . . . ?
N4 Cd2 N4 C17 -8.4(5) 3_565 . . . ?
N4 Cd2 N4 C17 -88.1(4) 2_665 . . . ?
O2 C9 O1 Cd1 -172.6(6) . . . . ?
C8 C9 O1 Cd1 6.6(12) . . . . ?
Cd4 C9 O1 Cd1 -169.6(8) . . . . ?
O2 C9 O1 Cd4 -3.0(8) . . . . ?
C8 C9 O1 Cd4 176.2(7) . . . . ?
O5 Cd1 O1 C9 158.2(8) . . . . ?
O3 Cd1 O1 C9 -109.0(8) . . . . ?
N1 Cd1 O1 C9 -5.4(8) . . . . ?
N2 Cd1 O1 C9 -24.8(14) . . . . ?
N3 Cd1 O1 C9 71.2(8) . . . . ?
O5 Cd1 O1 Cd4 -6.7(5) . . . . ?
O3 Cd1 O1 Cd4 86.1(5) . . . . ?
N1 Cd1 O1 Cd4 -170.3(5) . . . . ?
N2 Cd1 O1 Cd4 170.3(6) . . . . ?
N3 Cd1 O1 Cd4 -93.7(5) . . . . ?
O2 Cd4 O1 C9 1.7(5) . . . . ?
O4 Cd4 O1 C9 -95.4(5) 2_665 . . . ?
O3 Cd4 O1 C9 -144.4(5) 2_665 . . . ?
O8 Cd4 O1 C9 -3.4(7) . . . . ?
O7 Cd4 O1 C9 65.5(5) . . . . ?
C12 Cd4 O1 C9 -118.0(5) 2_665 . . . ?
C20 Cd4 O1 C9 40.2(6) . . . . ?
I1 Cd4 O1 C9 139.4(5) . . . . ?
O2 Cd4 O1 Cd1 170.7(6) . . . . ?
O4 Cd4 O1 Cd1 73.5(5) 2_665 . . . ?
O3 Cd4 O1 Cd1 24.5(5) 2_665 . . . ?
O8 Cd4 O1 Cd1 165.5(3) . . . . ?
O7 Cd4 O1 Cd1 -125.6(4) . . . . ?
C12 Cd4 O1 Cd1 51.0(5) 2_665 . . . ?
C20 Cd4 O1 Cd1 -150.9(4) . . . . ?
C9 Cd4 O1 Cd1 169.0(8) . . . . ?
I1 Cd4 O1 Cd1 -51.6(4) . . . . ?
O1 C9 O2 Cd4 3.2(9) . . . . ?
C8 C9 O2 Cd4 -176.0(7) . . . . ?
O4 Cd4 O2 C9 82.1(6) 2_665 . . . ?
O3 Cd4 O2 C9 75.7(7) 2_665 . . . ?
O8 Cd4 O2 C9 175.6(5) . . . . ?
O7 Cd4 O2 C9 -130.4(5) . . . . ?
O1 Cd4 O2 C9 -1.8(5) . . . . ?
C12 Cd4 O2 C9 80.4(6) 2_665 . . . ?
C20 Cd4 O2 C9 -157.8(5) . . . . ?
I1 Cd4 O2 C9 -51.1(6) . . . . ?
O4 C12 O3 Cd1 -162.8(7) . . . . ?
C11 C12 O3 Cd1 16.8(12) . . . . ?
Cd4 C12 O3 Cd1 -161.4(7) 3_565 . . . ?
O4 C12 O3 Cd4 -1.4(9) . . . 3_565 ?
C11 C12 O3 Cd4 178.2(7) . . . 3_565 ?
O5 Cd1 O3 C12 -116.1(8) . . . . ?
O1 Cd1 O3 C12 152.7(8) . . . . ?
N1 Cd1 O3 C12 66.2(8) . . . . ?
N2 Cd1 O3 C12 -10.0(7) . . . . ?
N3 Cd1 O3 C12 -28.0(13) . . . . ?
O5 Cd1 O3 Cd4 89.6(4) . . . 3_565 ?
O1 Cd1 O3 Cd4 -1.6(4) . . . 3_565 ?
N1 Cd1 O3 Cd4 -88.0(4) . . . 3_565 ?
N2 Cd1 O3 Cd4 -164.2(4) . . . 3_565 ?
N3 Cd1 O3 Cd4 177.8(7) . . . 3_565 ?
O3 C12 O4 Cd4 1.4(9) . . . 3_565 ?
C11 C12 O4 Cd4 -178.2(7) . . . 3_565 ?
O6 C15 O5 Cd1 -170.1(6) . . . . ?
C14 C15 O5 Cd1 6.3(11) . . . . ?
Cd3 C15 O5 Cd1 -166.9(7) . . . . ?
O6 C15 O5 Cd3 -3.3(8) . . . . ?
C14 C15 O5 Cd3 173.2(6) . . . . ?
O3 Cd1 O5 C15 156.8(7) . . . . ?
O1 Cd1 O5 C15 -110.7(7) . . . . ?
N1 Cd1 O5 C15 -31.0(12) . . . . ?
N2 Cd1 O5 C15 70.2(7) . . . . ?
N3 Cd1 O5 C15 -6.4(7) . . . . ?
O3 Cd1 O5 Cd3 -5.2(4) . . . . ?
O1 Cd1 O5 Cd3 87.2(4) . . . . ?
N1 Cd1 O5 Cd3 167.0(6) . . . . ?
N2 Cd1 O5 Cd3 -91.8(4) . . . . ?
N3 Cd1 O5 Cd3 -168.4(4) . . . . ?
O6 Cd3 O5 C15 1.9(4) . . . . ?
O6 Cd3 O5 C15 -2.9(7) 2_665 . . . ?
O6 Cd3 O5 C15 -96.8(5) 3_565 . . . ?
O5 Cd3 O5 C15 63.1(6) 2_665 . . . ?
O5 Cd3 O5 C15 -141.9(4) 3_565 . . . ?
C15 Cd3 O5 C15 38.6(5) 2_665 . . . ?
C15 Cd3 O5 C15 -117.2(5) 3_565 . . . ?
I1 Cd3 O5 C15 140.6(5) . . . . ?
O6 Cd3 O5 Cd1 168.8(5) . . . . ?
O6 Cd3 O5 Cd1 164.1(3) 2_665 . . . ?
O6 Cd3 O5 Cd1 70.1(4) 3_565 . . . ?
O5 Cd3 O5 Cd1 -129.9(2) 2_665 . . . ?
O5 Cd3 O5 Cd1 25.1(5) 3_565 . . . ?
C15 Cd3 O5 Cd1 166.9(7) . . . . ?
C15 Cd3 O5 Cd1 -154.5(3) 2_665 . . . ?
C15 Cd3 O5 Cd1 49.7(4) 3_565 . . . ?
I1 Cd3 O5 Cd1 -52.4(3) . . . . ?
O5 C15 O6 Cd3 3.3(8) . . . . ?
C14 C15 O6 Cd3 -173.2(6) . . . . ?
O6 Cd3 O6 C15 175.7(5) 2_665 . . . ?
O6 Cd3 O6 C15 80.2(6) 3_565 . . . ?
O5 Cd3 O6 C15 -1.9(4) . . . . ?
O5 Cd3 O6 C15 -131.3(5) 2_665 . . . ?
O5 Cd3 O6 C15 84.1(6) 3_565 . . . ?
C15 Cd3 O6 C15 -158.1(5) 2_665 . . . ?
C15 Cd3 O6 C15 82.5(4) 3_565 . . . ?
I1 Cd3 O6 C15 -52.1(5) . . . . ?
O8 C20 O7 Cd2 -164.1(6) . . . . ?
C19 C20 O7 Cd2 16.5(12) . . . . ?
Cd4 C20 O7 Cd2 -160.7(8) . . . . ?
O8 C20 O7 Cd4 -3.4(8) . . . . ?
C19 C20 O7 Cd4 177.2(7) . . . . ?
O7 Cd2 O7 C20 150.3(8) 3_565 . . . ?
O7 Cd2 O7 C20 -117.2(9) 2_665 . . . ?
N4 Cd2 O7 C20 -11.8(8) . . . . ?
N4 Cd2 O7 C20 64.0(8) 3_565 . . . ?
N4 Cd2 O7 C20 -33.4(13) 2_665 . . . ?
O7 Cd2 O7 Cd4 -3.2(4) 3_565 . . . ?
O7 Cd2 O7 Cd4 89.3(2) 2_665 . . . ?
N4 Cd2 O7 Cd4 -165.3(4) . . . . ?
N4 Cd2 O7 Cd4 -89.5(4) 3_565 . . . ?
N4 Cd2 O7 Cd4 173.1(6) 2_665 . . . ?
O2 Cd4 O7 C20 -96.4(5) . . . . ?
O4 Cd4 O7 C20 -0.2(7) 2_665 . . . ?
O3 Cd4 O7 C20 68.5(5) 2_665 . . . ?
O8 Cd4 O7 C20 1.9(4) . . . . ?
O1 Cd4 O7 C20 -142.8(4) . . . . ?
C12 Cd4 O7 C20 42.3(6) 2_665 . . . ?
C9 Cd4 O7 C20 -117.1(5) . . . . ?
I1 Cd4 O7 C20 144.0(5) . . . . ?
O2 Cd4 O7 Cd2 64.5(4) . . . . ?
O4 Cd4 O7 Cd2 160.6(3) 2_665 . . . ?
O3 Cd4 O7 Cd2 -130.7(4) 2_665 . . . ?
O8 Cd4 O7 Cd2 162.7(5) . . . . ?
O1 Cd4 O7 Cd2 18.0(5) . . . . ?
C12 Cd4 O7 Cd2 -156.9(3) 2_665 . . . ?
C20 Cd4 O7 Cd2 160.8(7) . . . . ?
C9 Cd4 O7 Cd2 43.7(4) . . . . ?
I1 Cd4 O7 Cd2 -55.2(3) . . . . ?
O7 C20 O8 Cd4 3.4(8) . . . . ?
C19 C20 O8 Cd4 -177.2(7) . . . . ?
O2 Cd4 O8 C20 82.2(5) . . . . ?
O4 Cd4 O8 C20 176.9(5) 2_665 . . . ?
O3 Cd4 O8 C20 -128.6(5) 2_665 . . . ?
O7 Cd4 O8 C20 -1.9(5) . . . . ?
O1 Cd4 O8 C20 86.4(7) . . . . ?
C12 Cd4 O8 C20 -156.4(5) 2_665 . . . ?
C9 Cd4 O8 C20 84.6(5) . . . . ?
I1 Cd4 O8 C20 -48.4(5) . . . . ?
