#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/14/7031453.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_7031453
loop_
_publ_author_name
'Boldog, Ishtvan'
'Domasevitch, Konstantin V.'
'Sanchiz, Joaquín'
'Mayer, Peter'
'Janiak, Christoph'
_publ_section_title
;
 1,3,5,7-Tetrakis(tetrazol-5-yl)-adamantane: the smallest tetrahedral
 tetrazole-functionalized ligand and its complexes formed by reaction with
 anhydrous M(ii)Cl2 (M = Mn, Cu, Zn, Cd).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12590
_journal_page_last               12605
_journal_paper_doi               10.1039/c4dt01022a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'(Cd 2+)4, (Cl -)4, (C14 H12 N16 4-), 8(C3 H7 N O)'
_chemical_formula_sum            'C38 H68 Cd4 Cl4 N24 O8'
_chemical_formula_weight         1580.56
_chemical_name_systematic
;
poly[[heptakis-(N,N-dimethylformamide)(μ₁₀-
1,3,5,7-tetrakis(5-tetrazolato)adamantane-tris-(μ-chlorido)-chlorido-
tetracadmium(II)] N,N-dimethylformamide solvate]
;
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.8726(7)
_cell_length_b                   27.5137(9)
_cell_length_c                   43.5530(13)
_cell_measurement_reflns_used    5499
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.25
_cell_volume                     25011.7(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            31554
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+282.1452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                5066
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01022a2.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;Adding full bibliography for 7031452--7031455.cif.

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_sg_symbol_H-M      'F d d d'
_cod_database_code               7031453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
Cd1 Cd 0.68392(2) 0.293057(15) 0.158649(9) 0.02784(14) Uani 1 1 d . . .
Cd2 Cd 0.62726(2) 0.369469(15) 0.225848(10) 0.03240(14) Uani 1 1 d . . .
Cl1 Cl 0.72369(8) 0.37235(6) 0.18875(4) 0.0430(4) Uani 1 1 d . A .
Cl2 Cl 0.6250 0.22842(7) 0.1250 0.0388(5) Uani 1 2 d S . .
Cl3A Cl 0.6936(9) 0.3949(4) 0.2734(3) 0.097(2) Uani 0.30 1 d PD A 1
Cl3B Cl 0.6173(9) 0.4587(7) 0.2251(7) 0.077(2) Uani 0.20 1 d P A 2
N1 N 0.6332(2) 0.25905(16) 0.25331(10) 0.0283(10) Uani 1 1 d . . .
N2 N 0.6454(2) 0.28718(18) 0.22897(10) 0.0297(11) Uani 1 1 d . A .
N3 N 0.6632(2) 0.25976(17) 0.20586(10) 0.0285(10) Uani 1 1 d . . .
N4 N 0.6636(2) 0.21344(16) 0.21400(10) 0.0281(10) Uani 1 1 d . A .
N5 N 0.8022(2) 0.10193(16) 0.31489(10) 0.0240(9) Uani 1 1 d . . .
N6 N 0.8336(2) 0.08459(16) 0.33970(10) 0.0250(10) Uani 1 1 d . . .
N7 N 0.7931(2) 0.08010(17) 0.36218(10) 0.0276(10) Uani 1 1 d . . .
N8 N 0.7341(2) 0.09376(17) 0.35362(10) 0.0280(10) Uani 1 1 d . . .
C1 C 0.6449(3) 0.21394(19) 0.24342(12) 0.0247(11) Uani 1 1 d . A .
C2 C 0.6354(3) 0.16998(19) 0.26314(11) 0.0223(11) Uani 1 1 d . . .
C3 C 0.6948(3) 0.16247(18) 0.28355(11) 0.0220(10) Uani 1 1 d . A .
H3A H 0.7018 0.1916 0.2965 0.026 Uiso 1 1 calc R . .
H3B H 0.7332 0.1577 0.2705 0.026 Uiso 1 1 calc R . .
C4 C 0.6846(2) 0.11747(18) 0.30408(11) 0.0202(10) Uani 1 1 d . . .
C5 C 0.6250 0.1250 0.32408(16) 0.0219(15) Uani 1 2 d S . .
H5 H 0.6313 0.1537 0.3374 0.026 Uiso 1 1 d R . .
C6 C 0.6250 0.1250 0.24288(15) 0.0227(15) Uani 1 2 d S . .
H6 H 0.5871 0.1299 0.2296 0.027 Uiso 1 1 d R . .
C7 C 0.5764(3) 0.17773(19) 0.28360(11) 0.0221(11) Uani 1 1 d . . .
H7A H 0.5382 0.1834 0.2706 0.027 Uiso 1 1 calc R . .
H7B H 0.5829 0.2067 0.2967 0.027 Uiso 1 1 calc R . .
C8 C 0.7410(3) 0.10647(18) 0.32402(11) 0.0223(11) Uani 1 1 d . A .
C11 C 0.8334(2) 0.2776(3) 0.15308(19) 0.065(2) Uani 1 1 d DU . .
H11 H 0.8301 0.3104 0.1466 0.078 Uiso 1 1 calc R B 1
O11 O 0.7833(2) 0.25685(19) 0.15921(13) 0.0577(14) Uani 1 1 d DU C .
N11 N 0.8911(3) 0.2594(3) 0.1545(3) 0.095(4) Uani 0.65 1 d PDU C 1
C12 C 0.9014(6) 0.2111(4) 0.1683(5) 0.103(4) Uani 0.65 1 d PDU C 1
H12A H 0.9153 0.2149 0.1896 0.154 Uiso 0.65 1 calc PR C 1
H12B H 0.9345 0.1938 0.1567 0.154 Uiso 0.65 1 calc PR C 1
H12C H 0.8614 0.1926 0.1676 0.154 Uiso 0.65 1 calc PR C 1
C13 C 0.9456(5) 0.2872(7) 0.1423(10) 0.103(4) Uani 0.65 1 d PDU C 1
H13A H 0.9371 0.3220 0.1446 0.154 Uiso 0.65 1 calc PR C 1
H13B H 0.9515 0.2794 0.1206 0.154 Uiso 0.65 1 calc PR C 1
H13C H 0.9845 0.2787 0.1537 0.154 Uiso 0.65 1 calc PR C 1
N11A N 0.8874(6) 0.2554(5) 0.1470(7) 0.095(4) Uani 0.35 1 d PD C 2
C12A C 0.8879(13) 0.2027(6) 0.1415(9) 0.103(4) Uani 0.35 1 d PD C 2
H12D H 0.9322 0.1910 0.1409 0.154 Uiso 0.35 1 calc PR C 2
H12E H 0.8669 0.1957 0.1218 0.154 Uiso 0.35 1 calc PR C 2
H12F H 0.8648 0.1862 0.1581 0.154 Uiso 0.35 1 calc PR C 2
C13A C 0.9474(6) 0.2831(11) 0.1457(18) 0.103(4) Uani 0.35 1 d PD C 2
H13D H 0.9383 0.3168 0.1398 0.154 Uiso 0.35 1 calc PR C 2
H13E H 0.9761 0.2684 0.1305 0.154 Uiso 0.35 1 calc PR C 2
H13F H 0.9681 0.2826 0.1659 0.154 Uiso 0.35 1 calc PR C 2
O21 O 0.5994(6) 0.4483(4) 0.2289(4) 0.077(2) Uani 0.80 1 d PU A 1
N21 N 0.6207(4) 0.5209(3) 0.2511(3) 0.079(2) Uani 0.80 1 d PDU A 1
C21 C 0.6375(6) 0.4792(4) 0.2391(3) 0.081(2) Uani 0.80 1 d PU A 1
H21 H 0.6820 0.4719 0.2381 0.097 Uiso 0.80 1 calc PR A 1
C22 C 0.5534(5) 0.5343(5) 0.2539(4) 0.103(3) Uani 0.80 1 d PDU A 1
H22A H 0.5276 0.5139 0.2402 0.154 Uiso 0.80 1 calc PR A 1
H22B H 0.5480 0.5685 0.2482 0.154 Uiso 0.80 1 calc PR A 1
H22C H 0.5392 0.5295 0.2751 0.154 Uiso 0.80 1 calc PR A 1
C23 C 0.6659(7) 0.5552(5) 0.2653(4) 0.105(4) Uani 0.80 1 d PDU A 1
H23A H 0.6487 0.5664 0.2850 0.158 Uiso 0.80 1 calc PR A 1
H23B H 0.6721 0.5832 0.2517 0.158 Uiso 0.80 1 calc PR A 1
H23C H 0.7071 0.5390 0.2687 0.158 Uiso 0.80 1 calc PR A 1
O31 O 0.5534(2) 0.3551(2) 0.26391(11) 0.0499(11) Uani 1 1 d U A .
N31 N 0.5083(3) 0.3481(2) 0.31026(13) 0.0563(14) Uani 1 1 d U A .
C31 C 0.5331(4) 0.3720(3) 0.28676(17) 0.0545(15) Uani 1 1 d U . .
H31 H 0.5347 0.4064 0.2885 0.065 Uiso 1 1 calc R A .
C32 C 0.4780(6) 0.3745(4) 0.3348(2) 0.092(3) Uani 1 1 d U . .
H32A H 0.4622 0.3515 0.3502 0.138 Uiso 1 1 calc R A .
H32B H 0.4420 0.3933 0.3266 0.138 Uiso 1 1 calc R . .
H32C H 0.5091 0.3966 0.3443 0.138 Uiso 1 1 calc R . .
C33 C 0.4999(5) 0.2968(3) 0.3108(2) 0.071(2) Uani 1 1 d U . .
H33A H 0.4807 0.2872 0.3304 0.107 Uiso 1 1 calc R A .
H33B H 0.5416 0.2808 0.3085 0.107 Uiso 1 1 calc R . .
H33C H 0.4716 0.2871 0.2940 0.107 Uiso 1 1 calc R . .
O41 O 0.7034(9) 0.3780(4) 0.2673(3) 0.097(2) Uani 0.70 1 d PDU A 2
C41 C 0.6972(6) 0.3517(6) 0.2896(3) 0.108(3) Uani 0.70 1 d PDU A 2
H41 H 0.6683 0.3262 0.2846 0.130 Uiso 0.70 1 calc PR A 2
N41 N 0.7140(8) 0.3466(6) 0.3151(3) 0.112(3) Uani 0.35 1 d PDU A 2
C42 C 0.6908(17) 0.3118(11) 0.3384(5) 0.119(5) Uani 0.35 1 d PDU A 2
H42A H 0.7148 0.3164 0.3575 0.179 Uiso 0.35 1 calc PR A 2
H42B H 0.6972 0.2785 0.3310 0.179 Uiso 0.35 1 calc PR A 2
H42C H 0.6452 0.3173 0.3422 0.179 Uiso 0.35 1 calc PR A 2
C43 C 0.7635(15) 0.3721(13) 0.3329(6) 0.110(4) Uani 0.35 1 d PDU A 2
H43A H 0.7660 0.3580 0.3536 0.164 Uiso 0.35 1 calc PR A 2
H43B H 0.7524 0.4066 0.3345 0.164 Uiso 0.35 1 calc PR A 2
H43C H 0.8050 0.3687 0.3227 0.164 Uiso 0.35 1 calc PR A 2
N41A N 0.7434(7) 0.3408(6) 0.3090(3) 0.111(3) Uani 0.35 1 d PDU D 3
C42A C 0.7389(15) 0.2961(9) 0.3273(7) 0.114(4) Uani 0.35 1 d PDU D 3
H42D H 0.6992 0.2789 0.3222 0.171 Uiso 0.35 1 calc PR D 3
H42E H 0.7388 0.3044 0.3492 0.171 Uiso 0.35 1 calc PR D 3
H42F H 0.7757 0.2751 0.3228 0.171 Uiso 0.35 1 calc PR D 3
C43A C 0.7986(10) 0.3737(11) 0.3118(7) 0.113(5) Uani 0.35 1 d PDU D 3
H43D H 0.7933 0.4012 0.2978 0.169 Uiso 0.35 1 calc PR D 3
H43E H 0.8380 0.3561 0.3067 0.169 Uiso 0.35 1 calc PR D 3
H43F H 0.8013 0.3858 0.3330 0.169 Uiso 0.35 1 calc PR D 3
O51 O 1.0923(19) 0.0644(6) 0.1204(6) 0.156(6) Uani 0.25 1 d PDU . .
O51A O 1.096(3) 0.0335(12) 0.0832(6) 0.156(6) Uani 0.25 1 d PDU . .
N51 N 1.1250 -0.0132(4) 0.1250 0.152(6) Uani 1 2 d SDU . .
C51 C 1.1154(13) 0.0269(6) 0.1095(3) 0.155(6) Uani 0.50 1 d PDU . .
C52 C 1.1154(14) -0.0136(7) 0.15844(14) 0.154(6) Uani 0.50 1 d PDU . .
C53 C 1.1451(14) -0.0578(6) 0.1094(4) 0.152(6) Uani 0.50 1 d PDU . .
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'
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'
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
N3 Cd1 O11 89.28(17) . .
N3 Cd1 N7 177.12(17) . 31_655
O11 Cd1 N7 90.73(17) . 31_655
N3 Cd1 N6 89.95(16) . 22
O11 Cd1 N6 176.22(19) . 22
N7 Cd1 N6 89.86(16) 31_655 22
N3 Cd1 Cl2 98.19(13) . .
O11 Cd1 Cl2 97.79(15) . .
N7 Cd1 Cl2 84.66(12) 31_655 .
N6 Cd1 Cl2 85.98(11) 22 .
N3 Cd1 Cl1 86.84(13) . .
O11 Cd1 Cl1 93.90(15) . .
N7 Cd1 Cl1 90.29(12) 31_655 .
N6 Cd1 Cl1 82.36(12) 22 .
Cl2 Cd1 Cl1 167.30(5) . .
O21 Cd2 O31 87.1(4) . .
O21 Cd2 N2 171.2(4) . .
O31 Cd2 N2 84.16(18) . .
O21 Cd2 N5 93.9(4) . 22
O31 Cd2 N5 93.47(17) . 22
N2 Cd2 N5 87.34(16) . 22
O21 Cd2 O41 91.9(4) . .
O31 Cd2 O41 85.4(4) . .
N2 Cd2 O41 86.7(3) . .
N5 Cd2 O41 174.0(3) 22 .
O21 Cd2 Cl3B 11.0(6) . .
O31 Cd2 Cl3B 97.2(6) . .
N2 Cd2 Cl3B 174.7(6) . .
N5 Cd2 Cl3B 97.7(6) 22 .
O41 Cd2 Cl3B 88.3(7) . .
O21 Cd2 Cl1 102.1(3) . .
O31 Cd2 Cl1 168.37(13) . .
N2 Cd2 Cl1 86.49(13) . .
N5 Cd2 Cl1 92.98(11) 22 .
O41 Cd2 Cl1 87.2(4) . .
Cl3B Cd2 Cl1 91.5(5) . .
O21 Cd2 Cl3A 80.2(5) . .
O31 Cd2 Cl3A 80.1(4) . .
N2 Cd2 Cl3A 97.5(3) . .
N5 Cd2 Cl3A 171.4(3) 22 .
O41 Cd2 Cl3A 12.6(2) . .
Cl3B Cd2 Cl3A 77.7(7) . .
Cl1 Cd2 Cl3A 94.3(4) . .
Cd2 Cl1 Cd1 92.28(5) . .
Cd1 Cl2 Cd1 94.18(7) 4_655 .
C1 N1 N2 104.3(4) . .
N3 N2 N1 109.3(4) . .
N3 N2 Cd2 124.6(3) . .
N1 N2 Cd2 125.8(3) . .
N2 N3 N4 110.5(4) . .
N2 N3 Cd1 120.8(3) . .
N4 N3 Cd1 128.6(3) . .
N3 N4 C1 104.2(4) . .
C8 N5 N6 104.9(4) . .
C8 N5 Cd2 144.6(3) . 26
N6 N5 Cd2 110.1(3) . 26
N7 N6 N5 108.7(4) . .
N7 N6 Cd1 120.2(3) . 26
N5 N6 Cd1 128.2(3) . 26
N6 N7 N8 111.2(4) . .
N6 N7 Cd1 124.4(3) . 27_655
N8 N7 Cd1 123.8(3) . 27_655
N7 N8 C8 103.9(4) . .
N1 C1 N4 111.8(5) . .
N1 C1 C2 122.8(5) . .
N4 C1 C2 125.4(5) . .
C1 C2 C7 109.1(4) . .
C1 C2 C6 109.9(4) . .
C7 C2 C6 109.4(4) . .
C1 C2 C3 109.4(4) . .
C7 C2 C3 109.2(4) . .
C6 C2 C3 109.7(4) . .
C2 C3 C4 109.3(4) . .
C2 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
C2 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
C8 C4 C5 109.7(4) . .
C8 C4 C3 113.0(4) . .
C5 C4 C3 109.5(4) . .
C8 C4 C7 106.8(4) . 2_655
C5 C4 C7 108.4(4) . 2_655
C3 C4 C7 109.4(4) . 2_655
C4 C5 C4 110.7(6) 2_655 .
C4 C5 H5 109.5 2_655 .
C4 C5 H5 109.5 . .
C2 C6 C2 109.8(6) . 2_655
C2 C6 H6 109.9 . .
C2 C6 H6 109.4 2_655 .
C2 C7 C4 110.0(4) . 2_655
C2 C7 H7A 109.7 . .
C4 C7 H7A 109.7 2_655 .
C2 C7 H7B 109.7 . .
C4 C7 H7B 109.7 2_655 .
H7A C7 H7B 108.2 . .
N5 C8 N8 111.3(4) . .
N5 C8 C4 126.6(4) . .
N8 C8 C4 121.6(5) . .
O11 C11 N11 126.8(5) . .
O11 C11 N11A 124.3(9) . .
O11 C11 H11 116.6 . .
N11 C11 H11 116.6 . .
N11A C11 H11 116.5 . .
C11 O11 Cd1 124.6(4) . .
C11 N11 C13 119.7(6) . .
C11 N11 C12 120.1(5) . .
C13 N11 C12 120.2(8) . .
N11 C12 H12A 109.5 . .
N11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C13 H13A 109.5 . .
N11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 N11A C13A 120.1(7) . .
C11 N11A C12A 119.9(6) . .
C13A N11A C12A 120.0(10) . .
N11A C12A H12D 109.5 . .
N11A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
N11A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
N11A C13A H13D 109.5 . .
N11A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
N11A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C21 O21 Cd2 120.8(11) . .
C21 N21 C22 120.9(9) . .
C21 N21 C23 124.0(10) . .
C22 N21 C23 114.9(10) . .
O21 C21 N21 124.6(13) . .
O21 C21 H21 117.7 . .
N21 C21 H21 117.7 . .
N21 C22 H22A 109.5 . .
N21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N21 C23 H23A 109.5 . .
N21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C31 O31 Cd2 141.6(6) . .
C31 N31 C33 123.7(7) . .
C31 N31 C32 119.8(8) . .
C33 N31 C32 115.7(8) . .
O31 C31 N31 126.8(8) . .
O31 C31 H31 116.6 . .
N31 C31 H31 116.6 . .
N31 C32 H32A 109.5 . .
N31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N31 C33 H33A 109.5 . .
N31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C41 O41 Cd2 117.9(11) . .
N41 C41 O41 142.5(12) . .
N41 C41 H41 108.7 . .
O41 C41 H41 108.7 . .
C41 N41 C43 130.9(9) . .
C41 N41 C42 129.0(10) . .
C43 N41 C42 100.0(17) . .
N41 C42 H42A 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42A N41A C43A 121.3(10) . .
N41A C42A H42D 109.5 . .
N41A C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
N41A C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
N41A C43A H43D 109.5 . .
N41A C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
N41A C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C51 N51 C53 120.8(6) . .
C51 N51 C53 120.8(6) 4_755 4_755
C51 N51 C52 119.7(6) 4_755 4_755
C53 N51 C52 119.5(9) 4_755 4_755
C51 N51 C52 119.7(6) . .
C53 N51 C52 119.5(9) . .
C52 N51 C52 179.1(15) 4_755 .
O51A C51 N51 131(2) . .
O51 C51 N51 124.5(8) . .
C51 C51 C52 116.6(13) 4_755 4_755
O51A C51 O51 126(2) . 4_755
N51 C51 O51 100.1(14) . 4_755
C52 C51 O51 130(2) 4_755 4_755
C51 C52 C53 113.7(6) 4_755 4_755
C53 C52 O51A 153(3) 4_755 4_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.292(4) .
Cd1 O11 2.301(4) .
Cd1 N7 2.316(4) 31_655
Cd1 N6 2.386(5) 22
Cd1 Cl2 2.6120(14) .
Cd1 Cl1 2.6771(17) .
Cd2 O21 2.250(12) .
Cd2 O31 2.298(5) .
Cd2 N2 2.300(5) .
Cd2 N5 2.416(4) 22
Cd2 O41 2.416(16) .
Cd2 Cl3B 2.464(19) .
Cd2 Cl1 2.5822(18) .
Cd2 Cl3A 2.588(15) .
N1 C1 1.336(7) .
N1 N2 1.337(6) .
N2 N3 1.312(6) .
N3 N4 1.323(6) .
N4 C1 1.339(7) .
N5 C8 1.343(7) .
N5 N6 1.351(6) .
N6 N7 1.300(6) .
N7 N8 1.341(6) .
N8 C8 1.344(6) .
C1 C2 1.497(7) .
C2 C7 1.534(7) .
C2 C6 1.535(6) .
C2 C3 1.540(7) .
C3 C4 1.542(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C8 1.495(7) .
C4 C5 1.532(6) .
C4 C7 1.547(7) 2_655
C5 H5 0.9900 .
C6 H6 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C11 O11 1.221(4) .
C11 N11 1.306(4) .
C11 N11A 1.309(5) .
C11 H11 0.9500 .
N11 C13 1.471(5) .
N11 C12 1.471(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
N11A C13A 1.467(5) .
N11A C12A 1.471(5) .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
O21 C21 1.246(16) .
N21 C21 1.310(14) .
N21 C22 1.458(5) .
N21 C23 1.472(5) .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O31 C31 1.177(9) .
N31 C31 1.321(10) .
N31 C33 1.422(10) .
N31 C32 1.438(11) .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O41 C41 1.220(5) .
C41 N41 1.170(9) .
C41 H41 0.9500 .
N41 C43 1.471(5) .
N41 C42 1.478(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N41A C42A 1.469(5) .
N41A C43A 1.471(5) .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
O51 C51 1.233(5) .
O51A C51 1.232(5) .
N51 C51 1.309(5) .
N51 C53 1.462(5) .
N51 C52 1.470(5) .
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_4
O21 Cd2 Cl1 Cd1 -138.0(4) . .
O31 Cd2 Cl1 Cd1 80.3(7) . .
N2 Cd2 Cl1 Cd1 43.81(13) . .
N5 Cd2 Cl1 Cd1 -43.34(11) 22 .
O41 Cd2 Cl1 Cd1 130.7(3) . .
Cl3B Cd2 Cl1 Cd1 -141.1(6) . .
Cl3A Cd2 Cl1 Cd1 141.1(3) . .
N3 Cd1 Cl1 Cd2 -43.95(13) . .
O11 Cd1 Cl1 Cd2 -133.01(13) . .
N7 Cd1 Cl1 Cd2 136.24(12) 31_655 .
N6 Cd1 Cl1 Cd2 46.42(11) 22 .
Cl2 Cd1 Cl1 Cd2 69.87(19) . .
N3 Cd1 Cl2 Cd1 133.25(12) . 4_655
O11 Cd1 Cl2 Cd1 -136.36(12) . 4_655
N7 Cd1 Cl2 Cd1 -46.36(12) 31_655 4_655
N6 Cd1 Cl2 Cd1 43.88(11) 22 4_655
Cl1 Cd1 Cl2 Cd1 20.58(18) . 4_655
C1 N1 N2 N3 0.3(6) . .
C1 N1 N2 Cd2 173.7(4) . .
O31 Cd2 N2 N3 149.0(5) . .
N5 Cd2 N2 N3 55.3(5) 22 .
O41 Cd2 N2 N3 -125.3(6) . .
Cl1 Cd2 N2 N3 -37.9(5) . .
Cl3A Cd2 N2 N3 -131.8(6) . .
O31 Cd2 N2 N1 -23.4(5) . .
N5 Cd2 N2 N1 -117.2(5) 22 .
O41 Cd2 N2 N1 62.3(6) . .
Cl1 Cd2 N2 N1 149.7(5) . .
Cl3A Cd2 N2 N1 55.8(6) . .
N1 N2 N3 N4 -0.2(7) . .
Cd2 N2 N3 N4 -173.7(4) . .
N1 N2 N3 Cd1 176.8(4) . .
Cd2 N2 N3 Cd1 3.3(6) . .
O11 Cd1 N3 N2 125.8(5) . .
N6 Cd1 N3 N2 -50.5(4) 22 .
Cl2 Cd1 N3 N2 -136.4(4) . .
Cl1 Cd1 N3 N2 31.9(4) . .
O11 Cd1 N3 N4 -57.7(5) . .
N6 Cd1 N3 N4 126.0(5) 22 .
Cl2 Cd1 N3 N4 40.0(5) . .
Cl1 Cd1 N3 N4 -151.7(5) . .
N2 N3 N4 C1 0.1(6) . .
Cd1 N3 N4 C1 -176.7(4) . .
C8 N5 N6 N7 -1.0(6) . .
Cd2 N5 N6 N7 173.7(3) 26 .
C8 N5 N6 Cd1 159.4(4) . 26
Cd2 N5 N6 Cd1 -25.9(5) 26 26
N5 N6 N7 N8 0.2(6) . .
Cd1 N6 N7 N8 -162.1(3) 26 .
N5 N6 N7 Cd1 172.0(3) . 27_655
Cd1 N6 N7 Cd1 9.7(6) 26 27_655
N6 N7 N8 C8 0.7(6) . .
Cd1 N7 N8 C8 -171.1(3) 27_655 .
N2 N1 C1 N4 -0.2(6) . .
N2 N1 C1 C2 -178.1(5) . .
N3 N4 C1 N1 0.1(6) . .
N3 N4 C1 C2 177.9(5) . .
N1 C1 C2 C7 36.3(7) . .
N4 C1 C2 C7 -141.3(5) . .
N1 C1 C2 C6 156.3(5) . .
N4 C1 C2 C6 -21.3(7) . .
N1 C1 C2 C3 -83.2(6) . .
N4 C1 C2 C3 99.3(6) . .
C1 C2 C3 C4 179.4(4) . .
C7 C2 C3 C4 60.0(5) . .
C6 C2 C3 C4 -60.0(5) . .
C2 C3 C4 C8 178.1(4) . .
C2 C3 C4 C5 -59.3(5) . .
C2 C3 C4 C7 59.4(5) . 2_655
C8 C4 C5 C4 -175.7(5) . 2_655
C3 C4 C5 C4 59.8(3) . 2_655
C7 C4 C5 C4 -59.5(3) 2_655 2_655
C1 C2 C6 C2 -179.5(5) . 2_655
C7 C2 C6 C2 -59.7(3) . 2_655
C3 C2 C6 C2 60.2(3) . 2_655
C1 C2 C7 C4 179.7(4) . 2_655
C6 C2 C7 C4 59.4(5) . 2_655
C3 C2 C7 C4 -60.7(5) . 2_655
N6 N5 C8 N8 1.5(6) . .
Cd2 N5 C8 N8 -169.9(4) 26 .
N6 N5 C8 C4 -170.6(5) . .
Cd2 N5 C8 C4 18.0(10) 26 .
N7 N8 C8 N5 -1.4(6) . .
N7 N8 C8 C4 171.2(5) . .
C5 C4 C8 N5 -173.8(4) . .
C3 C4 C8 N5 -51.4(7) . .
C7 C4 C8 N5 68.9(6) 2_655 .
C5 C4 C8 N8 14.8(6) . .
C3 C4 C8 N8 137.3(5) . .
C7 C4 C8 N8 -102.5(5) 2_655 .
N11 C11 O11 Cd1 176.4(10) . .
N11A C11 O11 Cd1 -164.8(16) . .
N3 Cd1 O11 C11 -132.1(7) . .
N7 Cd1 O11 C11 45.1(7) 31_655 .
Cl2 Cd1 O11 C11 129.8(7) . .
Cl1 Cd1 O11 C11 -45.3(7) . .
O11 C11 N11 C13 171.7(17) . .
N11A C11 N11 C13 85(4) . .
O11 C11 N11 C12 -8.2(17) . .
N11A C11 N11 C12 -94(4) . .
O11 C11 N11A C13A -168(3) . .
N11 C11 N11A C13A -64(4) . .
O11 C11 N11A C12A 12(3) . .
N11 C11 N11A C12A 116(4) . .
O31 Cd2 O21 C21 111.5(14) . .
N5 Cd2 O21 C21 -155.2(14) 22 .
O41 Cd2 O21 C21 26.3(14) . .
Cl3B Cd2 O21 C21 -45(5) . .
Cl1 Cd2 O21 C21 -61.3(14) . .
Cl3A Cd2 O21 C21 31.1(14) . .
Cd2 O21 C21 N21 -156.3(12) . .
C22 N21 C21 O21 1(2) . .
C23 N21 C21 O21 174.9(16) . .
O21 Cd2 O31 C31 -38.7(9) . .
N2 Cd2 O31 C31 140.6(8) . .
N5 Cd2 O31 C31 -132.4(8) 22 .
O41 Cd2 O31 C31 53.4(9) . .
Cl3B Cd2 O31 C31 -34.2(10) . .
Cl1 Cd2 O31 C31 104.0(10) . .
Cl3A Cd2 O31 C31 41.9(8) . .
Cd2 O31 C31 N31 -151.5(7) . .
C33 N31 C31 O31 -2.9(14) . .
C32 N31 C31 O31 -171.9(9) . .
O21 Cd2 O41 C41 123.0(11) . .
O31 Cd2 O41 C41 36.1(11) . .
N2 Cd2 O41 C41 -48.3(11) . .
Cl3B Cd2 O41 C41 133.4(12) . .
Cl1 Cd2 O41 C41 -134.9(11) . .
Cl3A Cd2 O41 C41 101(4) . .
Cd2 O41 C41 N41 -165.9(18) . .
O41 C41 N41 C43 -8(3) . .
O41 C41 N41 C42 172(3) . .
C53 N51 C51 O51A 32(5) . .
C52 N51 C51 O51A -147(5) . .
C53 N51 C51 O51 172(3) . .
C52 N51 C51 O51 -8(3) . .
