#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/94/7019419.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_7019419
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Boldog, Ishtvan'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 1,2,4-Triazole functionalized adamantanes: a new library of polydentate
 tectons for designing structures of coordination polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8675
_journal_page_last               8689
_journal_paper_doi               10.1039/c2dt30362k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C56 H72 Cd3 I6 N24, 4(H2 O)'
_chemical_formula_sum            'C56 H80 Cd3 I6 N24 O4'
_chemical_formula_weight         2252.04
_chemical_name_systematic
;
tetrakis-[1,3-di(1,2,4-triazol-4-yl)adamantane]cadmium(II)
bis-triiodocadmate(II) Tetrahydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.6320(10)
_cell_angle_beta                 102.9610(10)
_cell_angle_gamma                115.4300(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3397(2)
_cell_length_b                   11.3871(2)
_cell_length_c                   17.8908(5)
_cell_measurement_reflns_used    26667
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.11
_cell_volume                     1808.08(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26667
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  0.5415
_exptl_absorpt_correction_T_min  0.2738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+3.2317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                8815
_reflns_number_total             10023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30362k.txt
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1808.07(7)
_cod_database_code               7019419
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 1.0000 0.5000 0.5000 0.01530(5) Uani 1 2 d S
Cd2 Cd 0.83966(2) -0.088048(19) -0.168246(12) 0.02081(5) Uani 1 1 d .
I1 I 0.70059(2) -0.10117(2) -0.320986(12) 0.03060(5) Uani 1 1 d .
I2 I 0.78677(2) -0.332303(18) -0.135481(12) 0.02430(5) Uani 1 1 d .
I3 I 1.14433(2) 0.07744(2) -0.124909(16) 0.03978(6) Uani 1 1 d .
N1 N 0.7855(3) 0.5165(2) 0.44643(14) 0.0225(5) Uani 1 1 d .
N2 N 0.6696(3) 0.4137(2) 0.38743(17) 0.0329(6) Uani 1 1 d .
N3 N 0.6340(2) 0.5914(2) 0.39172(14) 0.0200(4) Uani 1 1 d .
N4 N 0.8471(3) 1.2683(2) 0.49479(14) 0.0210(4) Uani 1 1 d .
N5 N 0.9051(3) 1.2089(2) 0.54672(14) 0.0237(5) Uani 1 1 d .
N6 N 0.7224(2) 1.0520(2) 0.44882(13) 0.0176(4) Uani 1 1 d .
N7 N 0.9857(3) 0.4295(2) 0.36861(14) 0.0229(5) Uani 1 1 d .
N8 N 0.9776(3) 0.3082(3) 0.34073(14) 0.0273(5) Uani 1 1 d .
N9 N 0.8871(3) 0.3765(2) 0.24076(13) 0.0189(4) Uani 1 1 d .
N10 N 0.7332(3) 0.0147(2) -0.10615(14) 0.0229(5) Uani 1 1 d .
N11 N 0.5835(3) -0.0201(2) -0.13780(14) 0.0243(5) Uani 1 1 d .
N12 N 0.6861(2) 0.1529(2) -0.03776(13) 0.0170(4) Uani 1 1 d .
C1 C 0.7617(3) 0.6206(3) 0.44793(16) 0.0204(5) Uani 1 1 d .
H1 H 0.8237 0.7028 0.4827 0.025 Uiso 1 1 calc R
C2 C 0.5810(3) 0.4614(3) 0.3559(2) 0.0308(7) Uani 1 1 d .
H2 H 0.4933 0.4131 0.3144 0.037 Uiso 1 1 calc R
C3 C 0.7383(3) 1.1729(3) 0.43745(16) 0.0205(5) Uani 1 1 d .
H3 H 0.6798 1.1862 0.3948 0.025 Uiso 1 1 calc R
C4 C 0.8296(3) 1.0812(3) 0.51715(16) 0.0236(6) Uani 1 1 d .
H4 H 0.8472 1.0176 0.5402 0.028 Uiso 1 1 calc R
C5 C 0.5697(3) 0.6816(2) 0.36972(16) 0.0177(5) Uani 1 1 d .
C6 C 0.6779(3) 0.8215(2) 0.42036(15) 0.0166(5) Uani 1 1 d .
H6A H 0.7752 0.8514 0.4115 0.020 Uiso 1 1 calc R
H6B H 0.6904 0.8198 0.4756 0.020 Uiso 1 1 calc R
C7 C 0.6149(3) 0.9173(2) 0.39871(15) 0.0174(5) Uani 1 1 d .
C8 C 0.5973(4) 0.9211(3) 0.31159(16) 0.0269(6) Uani 1 1 d .
H8A H 0.5580 0.9821 0.2976 0.032 Uiso 1 1 calc R
H8B H 0.6940 0.9518 0.3018 0.032 Uiso 1 1 calc R
C9 C 0.4892(4) 0.7801(3) 0.26213(18) 0.0312(7) Uani 1 1 d .
H9 H 0.4771 0.7815 0.2064 0.037 Uiso 1 1 calc R
C10 C 0.5535(3) 0.6845(3) 0.28316(17) 0.0248(6) Uani 1 1 d .
H10A H 0.4869 0.5958 0.2507 0.030 Uiso 1 1 calc R
H10B H 0.6505 0.7147 0.2739 0.030 Uiso 1 1 calc R
C11 C 0.4169(3) 0.6326(3) 0.3850(2) 0.0267(6) Uani 1 1 d .
H11A H 0.4279 0.6296 0.4400 0.032 Uiso 1 1 calc R
H11B H 0.3486 0.5436 0.3534 0.032 Uiso 1 1 calc R
C12 C 0.3543(3) 0.7295(3) 0.3634(2) 0.0311(7) Uani 1 1 d .
H12 H 0.2563 0.6993 0.3727 0.037 Uiso 1 1 calc R
C13 C 0.4628(3) 0.8696(3) 0.41474(19) 0.0261(6) Uani 1 1 d .
H13A H 0.4226 0.9307 0.4026 0.031 Uiso 1 1 calc R
H13B H 0.4748 0.8675 0.4699 0.031 Uiso 1 1 calc R
C14 C 0.3370(4) 0.7328(3) 0.2764(2) 0.0409(9) Uani 1 1 d .
H14A H 0.2682 0.6445 0.2440 0.049 Uiso 1 1 calc R
H14B H 0.2962 0.7928 0.2622 0.049 Uiso 1 1 calc R
C15 C 0.9312(3) 0.4673(3) 0.30810(16) 0.0226(5) Uani 1 1 d .
H15 H 0.9236 0.5461 0.3108 0.027 Uiso 1 1 calc R
C16 C 0.9189(4) 0.2805(3) 0.26426(17) 0.0269(6) Uani 1 1 d .
H16 H 0.9015 0.2043 0.2305 0.032 Uiso 1 1 calc R
C17 C 0.7915(3) 0.1169(3) -0.04719(16) 0.0222(5) Uani 1 1 d .
H17 H 0.8910 0.1591 -0.0161 0.027 Uiso 1 1 calc R
C18 C 0.5596(3) 0.0641(3) -0.09555(16) 0.0210(5) Uani 1 1 d .
H18 H 0.4673 0.0636 -0.1038 0.025 Uiso 1 1 calc R
C19 C 0.8125(3) 0.3830(3) 0.16114(15) 0.0159(5) Uani 1 1 d .
C20 C 0.7841(3) 0.2625(2) 0.10206(14) 0.0160(5) Uani 1 1 d .
H20A H 0.7201 0.1812 0.1154 0.019 Uiso 1 1 calc R
H20B H 0.8782 0.2622 0.1034 0.019 Uiso 1 1 calc R
C21 C 0.7082(3) 0.2690(2) 0.01954(14) 0.0146(4) Uani 1 1 d .
C22 C 0.8072(3) 0.3972(3) -0.00219(15) 0.0181(5) Uani 1 1 d .
H22A H 0.7584 0.4003 -0.0545 0.022 Uiso 1 1 calc R
H22B H 0.9022 0.3997 -0.0022 0.022 Uiso 1 1 calc R
C23 C 0.8344(3) 0.5179(3) 0.05833(16) 0.0190(5) Uani 1 1 d .
H23 H 0.8979 0.6006 0.0449 0.023 Uiso 1 1 calc R
C24 C 0.9135(3) 0.5118(3) 0.14043(15) 0.0185(5) Uani 1 1 d .
H24A H 1.0084 0.5138 0.1409 0.022 Uiso 1 1 calc R
H24B H 0.9334 0.5883 0.1790 0.022 Uiso 1 1 calc R
C25 C 0.6618(3) 0.3792(3) 0.16056(15) 0.0189(5) Uani 1 1 d .
H25A H 0.5987 0.2982 0.1746 0.023 Uiso 1 1 calc R
H25B H 0.6784 0.4549 0.1986 0.023 Uiso 1 1 calc R
C26 C 0.5846(3) 0.3838(3) 0.07758(16) 0.0209(5) Uani 1 1 d .
H26 H 0.4882 0.3812 0.0765 0.025 Uiso 1 1 calc R
C27 C 0.5571(3) 0.2637(3) 0.01702(16) 0.0194(5) Uani 1 1 d .
H27A H 0.4927 0.1814 0.0293 0.023 Uiso 1 1 calc R
H27B H 0.5079 0.2669 -0.0352 0.023 Uiso 1 1 calc R
C28 C 0.6842(3) 0.5135(3) 0.05706(17) 0.0223(5) Uani 1 1 d .
H28A H 0.6351 0.5182 0.0053 0.027 Uiso 1 1 calc R
H28B H 0.7004 0.5894 0.0949 0.027 Uiso 1 1 calc R
O1 O 1.0194(3) 0.1024(3) 0.40293(15) 0.0420(6) Uani 1 1 d .
H1C H 0.9979 0.1643 0.3926 0.063 Uiso 1 1 d R
H1D H 1.0585 0.0857 0.3689 0.063 Uiso 1 1 d R
O2 O 0.9133(3) 0.7396(3) 0.29263(16) 0.0476(7) Uani 1 1 d .
H2C H 0.9750 0.7594 0.3379 0.071 Uiso 1 1 d R
H2D H 0.9364 0.8099 0.2747 0.071 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
N1 Cd1 N1 180.000(1) . 2_766
N1 Cd1 N7 94.69(8) . 2_766
N1 Cd1 N7 85.31(8) 2_766 2_766
N1 Cd1 N7 85.31(8) . .
N1 Cd1 N7 94.69(8) 2_766 .
N7 Cd1 N7 180.000(1) 2_766 .
N1 Cd1 N4 89.15(8) . 1_545
N1 Cd1 N4 90.85(8) 2_766 1_545
N7 Cd1 N4 94.10(8) 2_766 1_545
N7 Cd1 N4 85.90(8) . 1_545
N1 Cd1 N4 90.85(8) . 2_776
N1 Cd1 N4 89.15(8) 2_766 2_776
N7 Cd1 N4 85.90(8) 2_766 2_776
N7 Cd1 N4 94.10(8) . 2_776
N4 Cd1 N4 180.0 1_545 2_776
N10 Cd2 I1 98.84(6) . .
N10 Cd2 I2 113.75(6) . .
I1 Cd2 I2 113.766(9) . .
N10 Cd2 I3 108.34(6) . .
I1 Cd2 I3 112.277(10) . .
I2 Cd2 I3 109.457(9) . .
C1 N1 N2 108.0(2) . .
C1 N1 Cd1 130.59(19) . .
N2 N1 Cd1 119.32(17) . .
C2 N2 N1 106.0(2) . .
C1 N3 C2 104.5(2) . .
C1 N3 C5 128.3(2) . .
C2 N3 C5 127.1(2) . .
C3 N4 N5 107.4(2) . .
C3 N4 Cd1 131.05(18) . 1_565
N5 N4 Cd1 117.78(17) . 1_565
C4 N5 N4 106.3(2) . .
C4 N6 C3 103.9(2) . .
C4 N6 C7 126.9(2) . .
C3 N6 C7 129.2(2) . .
C15 N7 N8 107.3(2) . .
C15 N7 Cd1 125.73(18) . .
N8 N7 Cd1 122.63(17) . .
C16 N8 N7 106.1(2) . .
C16 N9 C15 104.3(2) . .
C16 N9 C19 129.9(2) . .
C15 N9 C19 125.7(2) . .
C17 N10 N11 108.3(2) . .
C17 N10 Cd2 131.67(19) . .
N11 N10 Cd2 119.53(17) . .
C18 N11 N10 105.6(2) . .
C17 N12 C18 104.1(2) . .
C17 N12 C21 127.2(2) . .
C18 N12 C21 128.6(2) . .
N1 C1 N3 110.2(2) . .
N1 C1 H1 124.9 . .
N3 C1 H1 124.9 . .
N2 C2 N3 111.2(3) . .
N2 C2 H2 124.4 . .
N3 C2 H2 124.4 . .
N4 C3 N6 110.6(2) . .
N4 C3 H3 124.7 . .
N6 C3 H3 124.7 . .
N5 C4 N6 111.8(2) . .
N5 C4 H4 124.1 . .
N6 C4 H4 124.1 . .
N3 C5 C10 109.4(2) . .
N3 C5 C6 108.0(2) . .
C10 C5 C6 109.5(2) . .
N3 C5 C11 109.5(2) . .
C10 C5 C11 110.5(2) . .
C6 C5 C11 109.9(2) . .
C5 C6 C7 109.3(2) . .
C5 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
C5 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
N6 C7 C6 107.9(2) . .
N6 C7 C13 110.0(2) . .
C6 C7 C13 108.9(2) . .
N6 C7 C8 109.9(2) . .
C6 C7 C8 109.7(2) . .
C13 C7 C8 110.4(2) . .
C9 C8 C7 108.3(2) . .
C9 C8 H8A 110.0 . .
C7 C8 H8A 110.0 . .
C9 C8 H8B 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
C14 C9 C8 110.1(3) . .
C14 C9 C10 110.2(3) . .
C8 C9 C10 109.8(2) . .
C14 C9 H9 108.9 . .
C8 C9 H9 108.9 . .
C10 C9 H9 108.9 . .
C5 C10 C9 108.4(2) . .
C5 C10 H10A 110.0 . .
C9 C10 H10A 110.0 . .
C5 C10 H10B 110.0 . .
C9 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
C5 C11 C12 108.5(2) . .
C5 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
C5 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C14 C12 C13 109.8(3) . .
C14 C12 C11 109.3(3) . .
C13 C12 C11 109.4(2) . .
C14 C12 H12 109.5 . .
C13 C12 H12 109.5 . .
C11 C12 H12 109.5 . .
C7 C13 C12 109.1(2) . .
C7 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
C7 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C9 C14 C12 109.4(2) . .
C9 C14 H14A 109.8 . .
C12 C14 H14A 109.8 . .
C9 C14 H14B 109.8 . .
C12 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
N7 C15 N9 110.8(2) . .
N7 C15 H15 124.6 . .
N9 C15 H15 124.6 . .
N8 C16 N9 111.4(2) . .
N8 C16 H16 124.3 . .
N9 C16 H16 124.3 . .
N10 C17 N12 110.2(2) . .
N10 C17 H17 124.9 . .
N12 C17 H17 124.9 . .
N11 C18 N12 111.9(2) . .
N11 C18 H18 124.1 . .
N12 C18 H18 124.1 . .
N9 C19 C20 108.7(2) . .
N9 C19 C24 109.5(2) . .
C20 C19 C24 110.1(2) . .
N9 C19 C25 109.0(2) . .
C20 C19 C25 109.2(2) . .
C24 C19 C25 110.2(2) . .
C19 C20 C21 109.1(2) . .
C19 C20 H20A 109.9 . .
C21 C20 H20A 109.9 . .
C19 C20 H20B 109.9 . .
C21 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
N12 C21 C22 108.69(19) . .
N12 C21 C27 110.1(2) . .
C22 C21 C27 109.6(2) . .
N12 C21 C20 108.32(19) . .
C22 C21 C20 110.5(2) . .
C27 C21 C20 109.5(2) . .
C21 C22 C23 109.0(2) . .
C21 C22 H22A 109.9 . .
C23 C22 H22A 109.9 . .
C21 C22 H22B 109.9 . .
C23 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C28 C23 C24 110.1(2) . .
C28 C23 C22 109.3(2) . .
C24 C23 C22 108.9(2) . .
C28 C23 H23 109.5 . .
C24 C23 H23 109.5 . .
C22 C23 H23 109.5 . .
C19 C24 C23 109.0(2) . .
C19 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
C19 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C26 C25 C19 108.5(2) . .
C26 C25 H25A 110.0 . .
C19 C25 H25A 110.0 . .
C26 C25 H25B 110.0 . .
C19 C25 H25B 110.0 . .
H25A C25 H25B 108.4 . .
C28 C26 C27 109.7(2) . .
C28 C26 C25 109.3(2) . .
C27 C26 C25 110.3(2) . .
C28 C26 H26 109.2 . .
C27 C26 H26 109.2 . .
C25 C26 H26 109.2 . .
C21 C27 C26 108.5(2) . .
C21 C27 H27A 110.0 . .
C26 C27 H27A 110.0 . .
C21 C27 H27B 110.0 . .
C26 C27 H27B 110.0 . .
H27A C27 H27B 108.4 . .
C23 C28 C26 109.4(2) . .
C23 C28 H28A 109.8 . .
C26 C28 H28A 109.8 . .
C23 C28 H28B 109.8 . .
C26 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
H1C O1 H1D 108.2 . .
H2C O2 H2D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.305(2) .
Cd1 N1 2.305(2) 2_766
Cd1 N7 2.359(2) 2_766
Cd1 N7 2.359(2) .
Cd1 N4 2.403(2) 1_545
Cd1 N4 2.403(2) 2_776
Cd2 N10 2.283(2) .
Cd2 I1 2.7441(3) .
Cd2 I2 2.7452(3) .
Cd2 I3 2.7560(3) .
N1 C1 1.309(3) .
N1 N2 1.381(3) .
N2 C2 1.307(4) .
N3 C1 1.352(3) .
N3 C2 1.365(3) .
N3 C5 1.483(3) .
N4 C3 1.308(4) .
N4 N5 1.379(3) .
N4 Cd1 2.403(2) 1_565
N5 C4 1.302(4) .
N6 C4 1.353(3) .
N6 C3 1.357(3) .
N6 C7 1.487(3) .
N7 C15 1.304(4) .
N7 N8 1.382(3) .
N8 C16 1.311(4) .
N9 C16 1.348(3) .
N9 C15 1.354(3) .
N9 C19 1.485(3) .
N10 C17 1.305(4) .
N10 N11 1.383(3) .
N11 C18 1.302(4) .
N12 C17 1.355(3) .
N12 C18 1.362(3) .
N12 C21 1.490(3) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C10 1.525(4) .
C5 C6 1.530(3) .
C5 C11 1.533(4) .
C6 C7 1.531(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C13 1.533(4) .
C7 C8 1.535(4) .
C8 C9 1.533(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.520(5) .
C9 C10 1.535(4) .
C9 H9 0.9800 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.539(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.533(5) .
C12 C13 1.536(4) .
C12 H12 0.9800 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.522(3) .
C19 C24 1.531(4) .
C19 C25 1.538(3) .
C20 C21 1.533(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.529(3) .
C21 C27 1.529(3) .
C22 C23 1.543(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.528(4) .
C23 C24 1.536(4) .
C23 H23 0.9800 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.537(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C28 1.532(4) .
C26 C27 1.536(4) .
C26 H26 0.9800 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O1 H1C 0.8499 .
O1 H1D 0.8500 .
O2 H2C 0.8500 .
O2 H2D 0.8499 .
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
N7 Cd1 N1 C1 64.5(3) 2_766
N7 Cd1 N1 C1 -115.5(3) .
N4 Cd1 N1 C1 158.6(3) 1_545
N4 Cd1 N1 C1 -21.4(3) 2_776
N7 Cd1 N1 N2 -133.8(2) 2_766
N7 Cd1 N1 N2 46.2(2) .
N4 Cd1 N1 N2 -39.8(2) 1_545
N4 Cd1 N1 N2 140.2(2) 2_776
C1 N1 N2 C2 0.2(4) .
Cd1 N1 N2 C2 -165.3(2) .
C3 N4 N5 C4 1.0(3) .
Cd1 N4 N5 C4 -159.48(19) 1_565
N1 Cd1 N7 C15 31.1(2) .
N1 Cd1 N7 C15 -148.9(2) 2_766
N4 Cd1 N7 C15 120.6(2) 1_545
N4 Cd1 N7 C15 -59.4(2) 2_776
N1 Cd1 N7 N8 -122.4(2) .
N1 Cd1 N7 N8 57.6(2) 2_766
N4 Cd1 N7 N8 -32.9(2) 1_545
N4 Cd1 N7 N8 147.1(2) 2_776
C15 N7 N8 C16 0.4(3) .
Cd1 N7 N8 C16 158.1(2) .
I1 Cd2 N10 C17 -131.8(3) .
I2 Cd2 N10 C17 107.2(3) .
I3 Cd2 N10 C17 -14.7(3) .
I1 Cd2 N10 N11 39.1(2) .
I2 Cd2 N10 N11 -81.8(2) .
I3 Cd2 N10 N11 156.24(18) .
C17 N10 N11 C18 -0.1(3) .
Cd2 N10 N11 C18 -172.96(18) .
N2 N1 C1 N3 -0.3(3) .
Cd1 N1 C1 N3 162.95(19) .
C2 N3 C1 N1 0.3(3) .
C5 N3 C1 N1 -176.1(3) .
N1 N2 C2 N3 0.0(4) .
C1 N3 C2 N2 -0.2(4) .
C5 N3 C2 N2 176.3(3) .
N5 N4 C3 N6 -0.6(3) .
Cd1 N4 C3 N6 156.31(18) 1_565
C4 N6 C3 N4 0.0(3) .
C7 N6 C3 N4 -179.5(2) .
N4 N5 C4 N6 -1.0(3) .
C3 N6 C4 N5 0.7(3) .
C7 N6 C4 N5 -179.9(2) .
C1 N3 C5 C10 121.4(3) .
C2 N3 C5 C10 -54.2(4) .
C1 N3 C5 C6 2.4(4) .
C2 N3 C5 C6 -173.2(3) .
C1 N3 C5 C11 -117.4(3) .
C2 N3 C5 C11 67.1(4) .
N3 C5 C6 C7 179.7(2) .
C10 C5 C6 C7 60.7(3) .
C11 C5 C6 C7 -60.8(3) .
C4 N6 C7 C6 -19.5(3) .
C3 N6 C7 C6 159.8(3) .
C4 N6 C7 C13 99.2(3) .
C3 N6 C7 C13 -81.5(3) .
C4 N6 C7 C8 -139.1(3) .
C3 N6 C7 C8 40.2(4) .
C5 C6 C7 N6 -180.0(2) .
C5 C6 C7 C13 60.6(3) .
C5 C6 C7 C8 -60.3(3) .
N6 C7 C8 C9 178.5(2) .
C6 C7 C8 C9 60.0(3) .
C13 C7 C8 C9 -60.0(3) .
C7 C8 C9 C14 60.6(3) .
C7 C8 C9 C10 -60.9(3) .
N3 C5 C10 C9 -179.1(2) .
C6 C5 C10 C9 -61.0(3) .
C11 C5 C10 C9 60.2(3) .
C14 C9 C10 C5 -59.8(3) .
C8 C9 C10 C5 61.6(3) .
N3 C5 C11 C12 178.8(2) .
C10 C5 C11 C12 -60.7(3) .
C6 C5 C11 C12 60.3(3) .
C5 C11 C12 C14 59.9(3) .
C5 C11 C12 C13 -60.3(3) .
N6 C7 C13 C12 -179.1(2) .
C6 C7 C13 C12 -61.0(3) .
C8 C7 C13 C12 59.5(3) .
C14 C12 C13 C7 -58.8(3) .
C11 C12 C13 C7 61.2(3) .
C8 C9 C14 C12 -60.9(3) .
C10 C9 C14 C12 60.4(3) .
C13 C12 C14 C9 59.7(3) .
C11 C12 C14 C9 -60.3(3) .
N8 N7 C15 N9 -0.1(3) .
Cd1 N7 C15 N9 -156.96(19) .
C16 N9 C15 N7 -0.2(3) .
C19 N9 C15 N7 176.5(2) .
N7 N8 C16 N9 -0.5(4) .
C15 N9 C16 N8 0.5(4) .
C19 N9 C16 N8 -176.1(3) .
N11 N10 C17 N12 0.0(3) .
Cd2 N10 C17 N12 171.66(18) .
C18 N12 C17 N10 0.1(3) .
C21 N12 C17 N10 -176.1(2) .
N10 N11 C18 N12 0.2(3) .
C17 N12 C18 N11 -0.2(3) .
C21 N12 C18 N11 176.0(2) .
C16 N9 C19 C20 -4.9(4) .
C15 N9 C19 C20 179.2(2) .
C16 N9 C19 C24 -125.3(3) .
C15 N9 C19 C24 58.9(3) .
C16 N9 C19 C25 114.1(3) .
C15 N9 C19 C25 -61.8(3) .
N9 C19 C20 C21 -179.5(2) .
C24 C19 C20 C21 -59.5(3) .
C25 C19 C20 C21 61.7(3) .
C17 N12 C21 C22 66.4(3) .
C18 N12 C21 C22 -108.9(3) .
C17 N12 C21 C27 -173.5(2) .
C18 N12 C21 C27 11.2(3) .
C17 N12 C21 C20 -53.7(3) .
C18 N12 C21 C20 130.9(3) .
C19 C20 C21 N12 178.10(19) .
C19 C20 C21 C22 59.1(3) .
C19 C20 C21 C27 -61.8(3) .
N12 C21 C22 C23 -178.4(2) .
C27 C21 C22 C23 61.2(3) .
C20 C21 C22 C23 -59.6(3) .
C21 C22 C23 C28 -60.1(3) .
C21 C22 C23 C24 60.2(3) .
N9 C19 C24 C23 -179.5(2) .
C20 C19 C24 C23 61.0(3) .
C25 C19 C24 C23 -59.6(3) .
C28 C23 C24 C19 59.0(3) .
C22 C23 C24 C19 -60.9(3) .
N9 C19 C25 C26 -179.1(2) .
C20 C19 C25 C26 -60.5(3) .
C24 C19 C25 C26 60.6(3) .
C19 C25 C26 C28 -60.8(3) .
C19 C25 C26 C27 60.0(3) .
N12 C21 C27 C26 179.2(2) .
C22 C21 C27 C26 -61.2(3) .
C20 C21 C27 C26 60.2(3) .
C28 C26 C27 C21 60.6(3) .
C25 C26 C27 C21 -59.9(3) .
C24 C23 C28 C26 -60.0(3) .
C22 C23 C28 C26 59.7(3) .
C27 C26 C28 C23 -60.2(3) .
C25 C26 C28 C23 60.9(3) .
