#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/26/1502652.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_1502652
loop_
_publ_author_name
'Li, Zhi-Min'
'Zhang, Jian-Guo'
'Cui, Yan'
'Zhang, Tong-Lai'
'Shu, Yuan-Jie'
'Sinditskii, Valery P.'
'Serushkin, Valery V.'
'Egorshin, Vyacheslav Yu.'
_publ_section_title
;
 A Novel Nitrogen-Rich Cadmium Coordination Compound Based on
 1,5-Diaminotetrazole: Synthesis, Structure Investigation, and Thermal
 Properties
;
_journal_issue                   9
_journal_name_full               'Journal of Chemical & Engineering Data'
_journal_page_first              3109
_journal_paper_doi               10.1021/je100001b
_journal_volume                  55
_journal_year                    2010
_chemical_formula_sum            'C18 H36 Cd N42 O18'
_chemical_formula_weight         1241.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.546(2)
_cell_angle_beta                 104.412(2)
_cell_angle_gamma                97.464(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3425(13)
_cell_length_b                   10.3727(13)
_cell_length_c                   11.9922(15)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.16
_cell_volume                     1132.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4891
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.8690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0452(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0268
_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)+(0.0335P)²+0.6264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                3551
_reflns_number_total             3717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            je100001b_si_001.cif
_cod_data_source_block           70526c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.5000 0.5000 0.0000 0.01930(11) Uani 1 2 d S
O1 O 0.2589(2) -0.0483(2) 0.53300(18) 0.0408(5) Uani 1 1 d .
O2 O 0.3701(2) -0.1463(3) 0.7000(2) 0.0599(6) Uani 1 1 d .
O3 O 0.2733(3) -0.1440(2) 0.8381(2) 0.0597(6) Uani 1 1 d .
O4 O -0.0389(2) 0.1313(3) 0.9315(2) 0.0558(6) Uani 1 1 d .
O5 O -0.0986(2) 0.2642(2) 0.8330(2) 0.0573(6) Uani 1 1 d .
O6 O 0.0492(2) 0.2492(2) 0.4891(2) 0.0539(6) Uani 1 1 d .
O7 O 0.2052(3) 0.1473(3) 0.4442(2) 0.0709(8) Uani 1 1 d .
N1 N 0.2899(2) -0.1070(2) 0.7556(2) 0.0339(5) Uani 1 1 d .
N2 N -0.0328(2) 0.1804(2) 0.8529(2) 0.0390(6) Uani 1 1 d .
N3 N 0.1290(2) 0.1762(2) 0.5063(2) 0.0310(5) Uani 1 1 d .
N4 N 0.5223(2) 0.30807(19) -0.16393(18) 0.0257(4) Uani 1 1 d .
N5 N 0.5045(2) 0.3219(2) -0.27611(19) 0.0313(5) Uani 1 1 d .
N6 N 0.5343(2) 0.2198(2) -0.35481(19) 0.0328(5) Uani 1 1 d .
N7 N 0.5747(2) 0.1358(2) -0.29383(19) 0.0277(4) Uani 1 1 d .
N8 N 0.6123(3) 0.0099(2) -0.3464(2) 0.0441(6) Uani 1 1 d .
H8A H 0.5355 -0.0549 -0.4027 0.053 Uiso 1 1 d R
H8B H 0.6759 0.0275 -0.3817 0.053 Uiso 1 1 d R
N9 N 0.5974(2) 0.1327(2) -0.0952(2) 0.0384(5) Uani 1 1 d .
H9A H 0.6273 0.0534 -0.1160 0.046 Uiso 1 1 d R
H9B H 0.5806 0.1608 -0.0223 0.046 Uiso 1 1 d R
N10 N 0.70068(18) 0.4835(2) 0.13385(18) 0.0249(4) Uani 1 1 d .
N11 N 0.8044(2) 0.4636(2) 0.0821(2) 0.0303(5) Uani 1 1 d .
N12 N 0.9044(2) 0.4407(2) 0.1539(2) 0.0310(5) Uani 1 1 d .
N13 N 0.86814(19) 0.4463(2) 0.25647(19) 0.0255(4) Uani 1 1 d .
N14 N 0.9458(2) 0.4237(3) 0.3575(2) 0.0391(5) Uani 1 1 d .
H14A H 0.9625 0.3384 0.3206 0.047 Uiso 1 1 d R
H14B H 1.0224 0.4949 0.3928 0.047 Uiso 1 1 d R
N15 N 0.6782(2) 0.4842(2) 0.3281(2) 0.0377(5) Uani 1 1 d .
H15A H 0.7120 0.4700 0.3975 0.045 Uiso 1 1 d R
H15B H 0.6046 0.5208 0.3246 0.045 Uiso 1 1 d R
N16 N 0.36844(18) 0.35051(19) 0.06388(19) 0.0252(4) Uani 1 1 d .
N17 N 0.4136(2) 0.2331(2) 0.0667(2) 0.0303(5) Uani 1 1 d .
N18 N 0.3466(2) 0.1693(2) 0.1161(2) 0.0337(5) Uani 1 1 d .
N19 N 0.2533(2) 0.2453(2) 0.14692(19) 0.0284(4) Uani 1 1 d .
N20 N 0.1634(2) 0.2154(3) 0.2088(2) 0.0434(6) Uani 1 1 d .
H20A H 0.1171 0.1252 0.1585 0.052 Uiso 1 1 d R
H20B H 0.2132 0.2240 0.2854 0.052 Uiso 1 1 d R
N21 N 0.1945(2) 0.4546(2) 0.1357(2) 0.0347(5) Uani 1 1 d .
H21A H 0.1133 0.4288 0.1456 0.042 Uiso 1 1 d R
H21B H 0.1947 0.5122 0.0949 0.042 Uiso 1 1 d R
C1 C 0.2086(2) 0.0167(2) 0.6135(2) 0.0274(5) Uani 1 1 d .
C2 C 0.2106(2) -0.0107(2) 0.7246(2) 0.0267(5) Uani 1 1 d .
C3 C 0.1349(2) 0.0422(2) 0.8015(2) 0.0294(5) Uani 1 1 d .
H3 H 0.1362 0.0165 0.8686 0.035 Uiso 1 1 calc R
C4 C 0.0563(2) 0.1341(3) 0.7783(2) 0.0297(5) Uani 1 1 d .
C5 C 0.0575(2) 0.1781(2) 0.6822(2) 0.0281(5) Uani 1 1 d .
H5 H 0.0071 0.2426 0.6695 0.034 Uiso 1 1 calc R
C6 C 0.1340(2) 0.1254(2) 0.6056(2) 0.0263(5) Uani 1 1 d .
C7 C 0.5666(2) 0.1897(2) -0.1773(2) 0.0242(5) Uani 1 1 d .
C8 C 0.7427(2) 0.4718(2) 0.2433(2) 0.0231(5) Uani 1 1 d .
C9 C 0.2675(2) 0.3560(2) 0.1149(2) 0.0232(5) Uani 1 1 d .
O8 O 0.2239(3) 0.6309(3) 0.4364(2) 0.0746(8) Uani 1 1 d D
H8C H 0.2362 0.7208 0.4730 0.089 Uiso 1 1 d RD
H8D H 0.2513 0.6022 0.3722 0.089 Uiso 1 1 d RD
O9 O 0.4461(3) 0.3509(4) 0.4238(3) 0.1052(11) Uani 1 1 d D
H9C H 0.4384 0.4370 0.4474 0.126 Uiso 1 1 d RD
H9D H 0.4238 0.3097 0.3392 0.126 Uiso 1 1 d RD
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'
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
N4 Cd1 N4 180.0 . 2_665
N4 Cd1 N10 88.63(7) . .
N4 Cd1 N10 91.37(7) 2_665 .
N4 Cd1 N10 91.37(7) . 2_665
N4 Cd1 N10 88.63(7) 2_665 2_665
N10 Cd1 N10 180.000(1) . 2_665
N4 Cd1 N16 87.09(7) . 2_665
N4 Cd1 N16 92.91(7) 2_665 2_665
N10 Cd1 N16 91.29(6) . 2_665
N10 Cd1 N16 88.71(6) 2_665 2_665
N4 Cd1 N16 92.91(7) . .
N4 Cd1 N16 87.09(7) 2_665 .
N10 Cd1 N16 88.71(6) . .
N10 Cd1 N16 91.29(6) 2_665 .
N16 Cd1 N16 180.0 2_665 .
O2 N1 O3 122.4(2) . .
O2 N1 C2 119.4(2) . .
O3 N1 C2 118.1(2) . .
O5 N2 O4 123.9(2) . .
O5 N2 C4 118.3(2) . .
O4 N2 C4 117.7(2) . .
O7 N3 O6 121.5(2) . .
O7 N3 C6 119.6(2) . .
O6 N3 C6 118.9(2) . .
C7 N4 N5 106.08(18) . .
C7 N4 Cd1 137.15(16) . .
N5 N4 Cd1 116.05(13) . .
N6 N5 N4 111.28(19) . .
N5 N6 N7 105.95(19) . .
C7 N7 N6 109.69(18) . .
C7 N7 N8 125.1(2) . .
N6 N7 N8 125.2(2) . .
N7 N8 H8A 107.5 . .
N7 N8 H8B 107.6 . .
H8A N8 H8B 112.6 . .
C7 N9 H9A 119.3 . .
C7 N9 H9B 124.6 . .
H9A N9 H9B 115.6 . .
C8 N10 N11 106.20(17) . .
C8 N10 Cd1 139.17(15) . .
N11 N10 Cd1 114.10(14) . .
N12 N11 N10 110.98(19) . .
N11 N12 N13 106.27(18) . .
C8 N13 N12 109.32(18) . .
C8 N13 N14 124.9(2) . .
N12 N13 N14 125.73(19) . .
N13 N14 H14A 103.1 . .
N13 N14 H14B 104.8 . .
H14A N14 H14B 112.7 . .
C8 N15 H15A 122.8 . .
C8 N15 H15B 121.1 . .
H15A N15 H15B 115.5 . .
C9 N16 N17 106.13(18) . .
C9 N16 Cd1 137.22(15) . .
N17 N16 Cd1 116.02(13) . .
N18 N17 N16 111.16(19) . .
N17 N18 N19 106.09(18) . .
C9 N19 N18 109.33(19) . .
C9 N19 N20 125.9(2) . .
N18 N19 N20 124.7(2) . .
N19 N20 H20A 103.0 . .
N19 N20 H20B 108.6 . .
H20A N20 H20B 112.3 . .
C9 N21 H21A 116.2 . .
C9 N21 H21B 118.8 . .
H21A N21 H21B 114.0 . .
O1 C1 C2 124.1(2) . .
O1 C1 C6 124.5(2) . .
C2 C1 C6 111.3(2) . .
C3 C2 C1 124.1(2) . .
C3 C2 N1 115.8(2) . .
C1 C2 N1 120.0(2) . .
C2 C3 C4 119.5(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 121.1(2) . .
C5 C4 N2 119.4(2) . .
C3 C4 N2 119.5(2) . .
C6 C5 C4 119.2(2) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 N3 115.8(2) . .
C5 C6 C1 124.0(2) . .
N3 C6 C1 120.0(2) . .
N9 C7 N4 128.5(2) . .
N9 C7 N7 124.5(2) . .
N4 C7 N7 107.0(2) . .
N15 C8 N10 128.6(2) . .
N15 C8 N13 124.1(2) . .
N10 C8 N13 107.2(2) . .
N16 C9 N19 107.30(19) . .
N16 C9 N21 128.0(2) . .
N19 C9 N21 124.7(2) . .
H8C O8 H8D 115.7 . .
H9C O9 H9D 110.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.3407(18) .
Cd1 N4 2.3408(18) 2_665
Cd1 N10 2.3537(18) .
Cd1 N10 2.3537(18) 2_665
Cd1 N16 2.3764(18) 2_665
Cd1 N16 2.3764(18) .
O1 C1 1.242(3) .
O2 N1 1.213(3) .
O3 N1 1.220(3) .
O4 N2 1.229(3) .
O5 N2 1.222(3) .
O6 N3 1.219(3) .
O7 N3 1.209(3) .
N1 C2 1.460(3) .
N2 C4 1.450(3) .
N3 C6 1.454(3) .
N4 C7 1.337(3) .
N4 N5 1.372(3) .
N5 N6 1.279(3) .
N6 N7 1.363(3) .
N7 C7 1.339(3) .
N7 N8 1.389(3) .
N8 H8A 0.9025 .
N8 H8B 0.8985 .
N9 C7 1.312(3) .
N9 H9A 0.8916 .
N9 H9B 0.8889 .
N10 C8 1.330(3) .
N10 N11 1.370(3) .
N11 N12 1.277(3) .
N12 N13 1.358(3) .
N13 C8 1.339(3) .
N13 N14 1.390(3) .
N14 H14A 0.9005 .
N14 H14B 0.9026 .
N15 C8 1.329(3) .
N15 H15A 0.8889 .
N15 H15B 0.8924 .
N16 C9 1.333(3) .
N16 N17 1.368(3) .
N17 N18 1.276(3) .
N18 N19 1.363(3) .
N19 C9 1.335(3) .
N19 N20 1.393(3) .
N20 H20A 0.9018 .
N20 H20B 0.9019 .
N21 C9 1.339(3) .
N21 H21A 0.8968 .
N21 H21B 0.8958 .
C1 C2 1.452(4) .
C1 C6 1.463(3) .
C2 C3 1.371(3) .
C3 C4 1.386(4) .
C3 H3 0.9300 .
C4 C5 1.383(4) .
C5 C6 1.374(3) .
C5 H5 0.9300 .
O8 H8C 0.8553 .
O8 H8D 0.8560 .
O9 H9C 0.8582 .
O9 H9D 0.9047 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8A O2 0.90 2.61 3.079(4) 113.5 1_554
N8 H8A N6 0.90 2.65 3.344(3) 133.9 2_654
N8 H8B O1 0.90 2.15 2.986(3) 153.6 2_655
N8 H8B O7 0.90 2.33 2.857(3) 117.0 2_655
N9 H9A N18 0.89 2.36 3.195(3) 155.8 2_655
N9 H9B O3 0.89 2.42 2.994(3) 122.3 2_656
N14 H14B O8 0.90 2.19 3.066(3) 164.6 1_655
N15 H15A O8 0.89 2.55 3.418(4) 166.4 2_666
N15 H15B N5 0.89 2.26 3.047(3) 147.6 2_665
N20 H20A O4 0.90 2.43 3.301(3) 163.5 2_556
N21 H21A N12 0.90 2.20 3.050(3) 157.0 1_455
N21 H21B N11 0.90 2.23 3.019(3) 147.3 2_665
N21 H21B O5 0.90 2.59 3.130(3) 119.2 2_566
O8 H8C O1 0.86 2.21 3.052(3) 169.7 1_565
O8 H8C O2 0.86 2.49 3.033(4) 121.8 1_565
O9 H9C O9 0.86 2.16 2.876(7) 140.7 2_666
N9 H9B N17 0.89 2.32 3.066(3) 141.7 .
N20 H20B O7 0.90 2.32 3.088(3) 142.6 .
N20 H20B O9 0.90 2.44 3.132(4) 134.0 .
O9 H9D N19 0.90 2.34 3.128(4) 146.0 .
O9 H9D N18 0.90 2.41 3.309(4) 171.5 .
O9 H9D N20 0.90 2.61 3.132(4) 117.7 .
O8 H8D N21 0.86 2.57 3.335(3) 148.9 .
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
N4 Cd1 N4 C7 150(28) 2_665
N10 Cd1 N4 C7 34.1(2) .
N10 Cd1 N4 C7 -145.9(2) 2_665
N16 Cd1 N4 C7 125.5(2) 2_665
N16 Cd1 N4 C7 -54.5(2) .
N4 Cd1 N4 N5 -18(28) 2_665
N10 Cd1 N4 N5 -134.54(16) .
N10 Cd1 N4 N5 45.46(16) 2_665
N16 Cd1 N4 N5 -43.19(16) 2_665
N16 Cd1 N4 N5 136.81(16) .
C7 N4 N5 N6 0.4(3) .
Cd1 N4 N5 N6 172.43(15) .
N4 N5 N6 N7 -0.7(3) .
N5 N6 N7 C7 0.7(3) .
N5 N6 N7 N8 177.9(2) .
N4 Cd1 N10 C8 -126.4(2) .
N4 Cd1 N10 C8 53.6(2) 2_665
N10 Cd1 N10 C8 -168(36) 2_665
N16 Cd1 N10 C8 146.6(2) 2_665
N16 Cd1 N10 C8 -33.4(2) .
N4 Cd1 N10 N11 43.74(15) .
N4 Cd1 N10 N11 -136.26(15) 2_665
N10 Cd1 N10 N11 2(37) 2_665
N16 Cd1 N10 N11 -43.32(15) 2_665
N16 Cd1 N10 N11 136.68(15) .
C8 N10 N11 N12 0.1(3) .
Cd1 N10 N11 N12 -173.18(15) .
N10 N11 N12 N13 -0.5(3) .
N11 N12 N13 C8 0.7(3) .
N11 N12 N13 N14 178.2(2) .
N4 Cd1 N16 C9 -147.8(2) .
N4 Cd1 N16 C9 32.2(2) 2_665
N10 Cd1 N16 C9 123.6(2) .
N10 Cd1 N16 C9 -56.4(2) 2_665
N16 Cd1 N16 C9 -16(3) 2_665
N4 Cd1 N16 N17 42.93(16) .
N4 Cd1 N16 N17 -137.07(16) 2_665
N10 Cd1 N16 N17 -45.63(16) .
N10 Cd1 N16 N17 134.37(16) 2_665
N16 Cd1 N16 N17 175(3) 2_665
C9 N16 N17 N18 -0.2(3) .
Cd1 N16 N17 N18 172.22(15) .
N16 N17 N18 N19 0.3(3) .
N17 N18 N19 C9 -0.3(3) .
N17 N18 N19 N20 -176.9(2) .
O1 C1 C2 C3 -167.9(2) .
C6 C1 C2 C3 9.3(3) .
O1 C1 C2 N1 8.0(4) .
C6 C1 C2 N1 -174.81(19) .
O2 N1 C2 C3 -172.5(2) .
O3 N1 C2 C3 6.9(3) .
O2 N1 C2 C1 11.3(3) .
O3 N1 C2 C1 -169.3(2) .
C1 C2 C3 C4 -3.8(4) .
N1 C2 C3 C4 -179.8(2) .
C2 C3 C4 C5 -2.7(3) .
C2 C3 C4 N2 174.8(2) .
O5 N2 C4 C5 -4.2(3) .
O4 N2 C4 C5 174.8(2) .
O5 N2 C4 C3 178.2(2) .
O4 N2 C4 C3 -2.7(3) .
C3 C4 C5 C6 2.5(3) .
N2 C4 C5 C6 -175.1(2) .
C4 C5 C6 N3 179.6(2) .
C4 C5 C6 C1 4.3(3) .
O7 N3 C6 C5 171.7(2) .
O6 N3 C6 C5 -7.0(3) .
O7 N3 C6 C1 -12.8(3) .
O6 N3 C6 C1 168.5(2) .
O1 C1 C6 C5 167.6(2) .
C2 C1 C6 C5 -9.6(3) .
O1 C1 C6 N3 -7.5(4) .
C2 C1 C6 N3 175.34(19) .
N5 N4 C7 N9 -179.9(2) .
Cd1 N4 C7 N9 10.7(4) .
N5 N4 C7 N7 0.0(2) .
Cd1 N4 C7 N7 -169.37(16) .
N6 N7 C7 N9 179.4(2) .
N8 N7 C7 N9 2.2(4) .
N6 N7 C7 N4 -0.5(3) .
N8 N7 C7 N4 -177.7(2) .
N11 N10 C8 N15 179.3(2) .
Cd1 N10 C8 N15 -10.1(4) .
N11 N10 C8 N13 0.3(2) .
Cd1 N10 C8 N13 170.91(16) .
N12 N13 C8 N15 -179.6(2) .
N14 N13 C8 N15 2.8(4) .
N12 N13 C8 N10 -0.6(3) .
N14 N13 C8 N10 -178.2(2) .
N17 N16 C9 N19 0.0(2) .
Cd1 N16 C9 N19 -169.94(16) .
N17 N16 C9 N21 177.9(2) .
Cd1 N16 C9 N21 8.0(4) .
N18 N19 C9 N16 0.2(3) .
N20 N19 C9 N16 176.7(2) .
N18 N19 C9 N21 -177.8(2) .
N20 N19 C9 N21 -1.3(4) .
