#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202047.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_7202047
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Ding, Yu-Jie'
'Okamura, Taka-aki'
'Huang, Yong-Qing'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Structure diversity and reversible anion exchange properties of
 cadmium(ii) complexes with 1,3,5-tris(imidazol-1-ylmethyl)benzene:
 counteranion-directed flexible ligand conformational variation
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1052
_journal_paper_doi               10.1039/b803236j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C22 H33 Cd N6 O8.50 '
_chemical_formula_sum            'C22 H33 Cd N6 O8.5'
_chemical_formula_weight         629.94
_chemical_name_common            (Cd(tib)(OAc)2)-4.5(H2O)
_chemical_name_systematic
;
[Cd(tib)(OAc)2]-4.5(H2O)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Tue Apr 24 11:02:33 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.827(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.294(2)
_cell_length_b                   17.334(3)
_cell_length_c                   22.245(2)
_cell_measurement_reflns_used    16129
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5430.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25609
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0316
_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)+(0.0224P)²+10.4211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                5177
_reflns_number_total             6201
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b803236j.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H33 Cd N6 O8.50'
_cod_database_code               7202047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.726030(12) 0.427675(10) 0.632563(7) 0.02971(6) Uani 1 1 d . . .
O1 O 0.86359(12) 0.36667(10) 0.67540(8) 0.0370(4) Uani 1 1 d . . .
O2 O 0.81044(15) 0.30986(11) 0.58793(8) 0.0467(5) Uani 1 1 d . . .
O3 O 0.73482(13) 0.52652(11) 0.69980(8) 0.0420(4) Uani 1 1 d . . .
O4 O 0.58423(15) 0.52891(12) 0.65883(9) 0.0537(5) Uani 1 1 d . . .
O5 O 1.0000 0.44377(16) 0.7500 0.0421(6) Uani 1 2 d S . .
H25 H 0.958(2) 0.4112(17) 0.7269(13) 0.050 Uiso 1 1 d . . .
O6 O 0.83638(16) 0.30101(13) 0.46292(10) 0.0479(5) Uani 1 1 d . . .
H26 H 0.832(2) 0.3025(19) 0.5012(16) 0.057 Uiso 1 1 d . . .
H27 H 0.798(2) 0.269(2) 0.4477(15) 0.057 Uiso 1 1 d . . .
O7 O 0.77917(16) 0.56401(14) 0.89233(10) 0.0514(5) Uani 1 1 d . . .
H28 H 0.812(3) 0.5558(19) 0.8630(16) 0.062 Uiso 1 1 d . . .
H29 H 0.796(3) 0.603(2) 0.9083(16) 0.062 Uiso 1 1 d . . .
O8 O 0.39078(17) 0.47969(13) 0.64871(11) 0.0518(5) Uani 1 1 d . . .
H30 H 0.445(3) 0.504(2) 0.6578(15) 0.062 Uiso 1 1 d . . .
H31 H 0.346(3) 0.514(2) 0.6385(15) 0.062 Uiso 1 1 d . . .
O9 O 0.87399(17) 0.54367(16) 0.79707(11) 0.0617(7) Uani 1 1 d . . .
H32 H 0.904(3) 0.508(2) 0.7926(17) 0.074 Uiso 1 1 d . . .
H33 H 0.823(3) 0.538(2) 0.7649(17) 0.074 Uiso 1 1 d . . .
N11 N 0.47307(14) 0.39500(11) 0.49537(9) 0.0270(4) Uani 1 1 d . . .
N12 N 0.61480(14) 0.41002(12) 0.55030(9) 0.0313(4) Uani 1 1 d . . .
N31 N 0.41298(14) 0.06474(11) 0.52163(9) 0.0299(4) Uani 1 1 d . . .
N32 N 0.33304(14) 0.00360(11) 0.58386(9) 0.0325(5) Uani 1 1 d . . .
N51 N 0.13950(14) 0.20887(11) 0.28224(9) 0.0307(4) Uani 1 1 d . . .
N52 N 0.15699(16) 0.15749(13) 0.19417(9) 0.0375(5) Uani 1 1 d . . .
C1 C 0.34379(16) 0.30490(13) 0.45328(10) 0.0254(5) Uani 1 1 d . . .
C2 C 0.39990(16) 0.24057(13) 0.46974(10) 0.0266(5) Uani 1 1 d . . .
H1 H 0.4576 0.2457 0.4978 0.032 Uiso 1 1 calc R . .
C3 C 0.37227(16) 0.16829(13) 0.44534(10) 0.0278(5) Uani 1 1 d . . .
C4 C 0.28743(17) 0.16081(13) 0.40505(11) 0.0301(5) Uani 1 1 d . . .
H2 H 0.2689 0.1116 0.3883 0.036 Uiso 1 1 calc R . .
C5 C 0.22899(16) 0.22430(13) 0.38870(10) 0.0277(5) Uani 1 1 d . . .
C6 C 0.25843(16) 0.29614(13) 0.41269(10) 0.0274(5) Uani 1 1 d . . .
H3 H 0.2197 0.3401 0.4012 0.033 Uiso 1 1 calc R . .
C11 C 0.37078(17) 0.38434(14) 0.47897(12) 0.0324(5) Uani 1 1 d . . .
H4 H 0.3449 0.4237 0.4483 0.039 Uiso 1 1 calc R . .
H5 H 0.3413 0.3926 0.5156 0.039 Uiso 1 1 calc R . .
C12 C 0.52317(17) 0.40615(14) 0.55110(11) 0.0318(5) Uani 1 1 d . . .
H6 H 0.4959 0.4107 0.5870 0.038 Uiso 1 1 calc R . .
C13 C 0.62370(18) 0.40115(15) 0.49003(11) 0.0341(5) Uani 1 1 d . . .
H7 H 0.6820 0.4011 0.4749 0.041 Uiso 1 1 calc R . .
C14 C 0.53684(18) 0.39255(15) 0.45577(11) 0.0337(5) Uani 1 1 d . . .
H8 H 0.5227 0.3861 0.4128 0.040 Uiso 1 1 calc R . .
C31 C 0.43347(18) 0.09841(14) 0.46462(12) 0.0336(5) Uani 1 1 d . . .
H9 H 0.4223 0.0591 0.4319 0.040 Uiso 1 1 calc R . .
H10 H 0.5012 0.1135 0.4703 0.040 Uiso 1 1 calc R . .
C32 C 0.33889(17) 0.01830(13) 0.52626(11) 0.0302(5) Uani 1 1 d . . .
H11 H 0.2961 -0.0014 0.4923 0.036 Uiso 1 1 calc R . .
C33 C 0.40775(18) 0.04295(14) 0.61735(12) 0.0353(6) Uani 1 1 d . . .
H12 H 0.4226 0.0432 0.6606 0.042 Uiso 1 1 calc R . .
C34 C 0.45723(18) 0.08139(14) 0.57995(12) 0.0351(6) Uani 1 1 d . . .
H13 H 0.5113 0.1133 0.5917 0.042 Uiso 1 1 calc R . .
C51 C 0.13379(18) 0.21479(15) 0.34727(11) 0.0342(5) Uani 1 1 d . . .
H14 H 0.1026 0.1678 0.3597 0.041 Uiso 1 1 calc R . .
H15 H 0.0931 0.2594 0.3533 0.041 Uiso 1 1 calc R . .
C52 C 0.1535(2) 0.14414(15) 0.25206(11) 0.0377(6) Uani 1 1 d . . .
H16 H 0.1601 0.0944 0.2703 0.045 Uiso 1 1 calc R . .
C53 C 0.1431(2) 0.23528(16) 0.18699(12) 0.0439(7) Uani 1 1 d . . .
H17 H 0.1412 0.2625 0.1497 0.053 Uiso 1 1 calc R . .
C54 C 0.1323(2) 0.26773(16) 0.24042(13) 0.0428(6) Uani 1 1 d . . .
H18 H 0.1219 0.3208 0.2477 0.051 Uiso 1 1 calc R . .
C71 C 0.87010(19) 0.31537(15) 0.63611(12) 0.0362(6) Uani 1 1 d . . .
C72 C 0.9515(3) 0.2602(2) 0.65013(16) 0.0659(10) Uani 1 1 d . . .
H19 H 0.9296 0.2121 0.6662 0.079 Uiso 1 1 calc R . .
H20 H 1.0014 0.2831 0.6806 0.079 Uiso 1 1 calc R . .
H21 H 0.9769 0.2493 0.6128 0.079 Uiso 1 1 calc R . .
C81 C 0.65199(19) 0.55455(14) 0.69513(11) 0.0340(6) Uani 1 1 d . . .
C82 C 0.6390(2) 0.62241(18) 0.73485(14) 0.0492(7) Uani 1 1 d . . .
H22 H 0.6474 0.6703 0.7130 0.059 Uiso 1 1 calc R . .
H23 H 0.6862 0.6201 0.7724 0.059 Uiso 1 1 calc R . .
H24 H 0.5751 0.6211 0.7451 0.059 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N12 Cd1 O3 126.67(7) . . ?
N12 Cd1 O1 135.93(7) . . ?
O3 Cd1 O1 97.33(6) . . ?
N12 Cd1 N52 94.65(7) . 8_556 ?
O3 Cd1 N52 94.11(7) . 8_556 ?
O1 Cd1 N52 83.29(7) . 8_556 ?
N12 Cd1 N32 97.14(7) . 3 ?
O3 Cd1 N32 85.17(7) . 3 ?
O1 Cd1 N32 82.74(7) . 3 ?
N52 Cd1 N32 165.81(7) 8_556 3 ?
N12 Cd1 O2 83.87(7) . . ?
O3 Cd1 O2 148.59(6) . . ?
O1 Cd1 O2 52.19(6) . . ?
N52 Cd1 O2 89.87(7) 8_556 . ?
N32 Cd1 O2 83.57(7) 3 . ?
C71 O1 Cd1 101.34(15) . . ?
C71 O2 Cd1 84.71(15) . . ?
C81 O3 Cd1 106.88(16) . . ?
H26 O6 H27 106(3) . . ?
H28 O7 H29 109(3) . . ?
H30 O8 H31 107(3) . . ?
H32 O9 H33 101(3) . . ?
C12 N11 C14 106.9(2) . . ?
C12 N11 C11 127.4(2) . . ?
C14 N11 C11 125.7(2) . . ?
C12 N12 C13 105.4(2) . . ?
C12 N12 Cd1 124.61(16) . . ?
C13 N12 Cd1 130.00(16) . . ?
C32 N31 C34 107.1(2) . . ?
C32 N31 C31 125.3(2) . . ?
C34 N31 C31 127.2(2) . . ?
C32 N32 C33 104.9(2) . . ?
C32 N32 Cd1 133.65(16) . 3_445 ?
C33 N32 Cd1 121.41(16) . 3_445 ?
C52 N51 C54 106.4(2) . . ?
C52 N51 C51 126.2(2) . . ?
C54 N51 C51 127.3(2) . . ?
C52 N52 C53 105.0(2) . . ?
C52 N52 Cd1 123.43(18) . 8_455 ?
C53 N52 Cd1 128.30(17) . 8_455 ?
C2 C1 C6 119.0(2) . . ?
C2 C1 C11 122.2(2) . . ?
C6 C1 C11 118.7(2) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H1 119.8 . . ?
C3 C2 H1 119.8 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 C31 120.6(2) . . ?
C2 C3 C31 119.8(2) . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H2 119.5 . . ?
C5 C4 H2 119.5 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 C51 120.8(2) . . ?
C4 C5 C51 120.6(2) . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H3 119.4 . . ?
C1 C6 H3 119.4 . . ?
N11 C11 C1 112.93(19) . . ?
N11 C11 H4 109.0 . . ?
C1 C11 H4 109.0 . . ?
N11 C11 H5 109.0 . . ?
C1 C11 H5 109.0 . . ?
H4 C11 H5 107.8 . . ?
N12 C12 N11 111.8(2) . . ?
N12 C12 H6 124.1 . . ?
N11 C12 H6 124.1 . . ?
C14 C13 N12 109.5(2) . . ?
C14 C13 H7 125.3 . . ?
N12 C13 H7 125.3 . . ?
C13 C14 N11 106.4(2) . . ?
C13 C14 H8 126.8 . . ?
N11 C14 H8 126.8 . . ?
N31 C31 C3 111.82(19) . . ?
N31 C31 H9 109.3 . . ?
C3 C31 H9 109.3 . . ?
N31 C31 H10 109.3 . . ?
C3 C31 H10 109.3 . . ?
H9 C31 H10 107.9 . . ?
N32 C32 N31 111.7(2) . . ?
N32 C32 H11 124.2 . . ?
N31 C32 H11 124.2 . . ?
C34 C33 N32 110.5(2) . . ?
C34 C33 H12 124.8 . . ?
N32 C33 H12 124.8 . . ?
C33 C34 N31 105.8(2) . . ?
C33 C34 H13 127.1 . . ?
N31 C34 H13 127.1 . . ?
N51 C51 C5 114.3(2) . . ?
N51 C51 H14 108.7 . . ?
C5 C51 H14 108.7 . . ?
N51 C51 H15 108.7 . . ?
C5 C51 H15 108.7 . . ?
H14 C51 H15 107.6 . . ?
N52 C52 N51 112.1(2) . . ?
N52 C52 H16 123.9 . . ?
N51 C52 H16 123.9 . . ?
C54 C53 N52 110.2(2) . . ?
C54 C53 H17 124.9 . . ?
N52 C53 H17 124.9 . . ?
C53 C54 N51 106.3(2) . . ?
C53 C54 H18 126.8 . . ?
N51 C54 H18 126.8 . . ?
O2 C71 O1 121.7(2) . . ?
O2 C71 C72 121.4(3) . . ?
O1 C71 C72 116.9(3) . . ?
C71 C72 H19 109.5 . . ?
C71 C72 H20 109.5 . . ?
H19 C72 H20 109.5 . . ?
C71 C72 H21 109.5 . . ?
H19 C72 H21 109.5 . . ?
H20 C72 H21 109.5 . . ?
O4 C81 O3 122.3(2) . . ?
O4 C81 C82 120.4(2) . . ?
O3 C81 C82 117.4(2) . . ?
C81 C82 H22 109.5 . . ?
C81 C82 H23 109.5 . . ?
H22 C82 H23 109.5 . . ?
C81 C82 H24 109.5 . . ?
H22 C82 H24 109.5 . . ?
H23 C82 H24 109.5 . . ?
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
Cd1 N12 2.231(2) . ?
Cd1 O3 2.2637(18) . ?
Cd1 O1 2.2919(17) . ?
Cd1 N52 2.344(2) 8_556 ?
Cd1 N32 2.411(2) 3 ?
Cd1 O2 2.650(2) . ?
O1 C71 1.261(3) . ?
O2 C71 1.254(3) . ?
O3 C81 1.268(3) . ?
O4 C81 1.233(3) . ?
O5 H25 0.91(3) . ?
O6 H26 0.86(3) . ?
O6 H27 0.80(3) . ?
O7 H28 0.88(4) . ?
O7 H29 0.78(4) . ?
O8 H30 0.87(4) . ?
O8 H31 0.87(4) . ?
O9 H32 0.78(4) . ?
O9 H33 0.94(4) . ?
N11 C12 1.336(3) . ?
N11 C14 1.372(3) . ?
N11 C11 1.457(3) . ?
N12 C12 1.315(3) . ?
N12 C13 1.377(3) . ?
N31 C32 1.348(3) . ?
N31 C34 1.373(3) . ?
N31 C31 1.470(3) . ?
N32 C32 1.323(3) . ?
N32 C33 1.374(3) . ?
N32 Cd1 2.411(2) 3_445 ?
N51 C52 1.340(3) . ?
N51 C54 1.373(3) . ?
N51 C51 1.466(3) . ?
N52 C52 1.318(3) . ?
N52 C53 1.368(3) . ?
N52 Cd1 2.344(2) 8_455 ?
C1 C2 1.386(3) . ?
C1 C6 1.397(3) . ?
C1 C11 1.515(3) . ?
C2 C3 1.395(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.386(3) . ?
C3 C31 1.513(3) . ?
C4 C5 1.392(3) . ?
C4 H2 0.9500 . ?
C5 C6 1.391(3) . ?
C5 C51 1.517(3) . ?
C6 H3 0.9500 . ?
C11 H4 0.9900 . ?
C11 H5 0.9900 . ?
C12 H6 0.9500 . ?
C13 C14 1.350(3) . ?
C13 H7 0.9500 . ?
C14 H8 0.9500 . ?
C31 H9 0.9900 . ?
C31 H10 0.9900 . ?
C32 H11 0.9500 . ?
C33 C34 1.355(4) . ?
C33 H12 0.9500 . ?
C34 H13 0.9500 . ?
C51 H14 0.9900 . ?
C51 H15 0.9900 . ?
C52 H16 0.9500 . ?
C53 C54 1.347(4) . ?
C53 H17 0.9500 . ?
C54 H18 0.9500 . ?
C71 C72 1.498(4) . ?
C72 H19 0.9800 . ?
C72 H20 0.9800 . ?
C72 H21 0.9800 . ?
C81 C82 1.502(4) . ?
C82 H22 0.9800 . ?
C82 H23 0.9800 . ?
C82 H24 0.9800 . ?
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
N12 Cd1 O1 C71 4.5(2) . . . . ?
O3 Cd1 O1 C71 -172.42(16) . . . . ?
N52 Cd1 O1 C71 94.27(16) 8_556 . . . ?
N32 Cd1 O1 C71 -88.28(16) 3 . . . ?
O2 Cd1 O1 C71 -0.80(15) . . . . ?
N12 Cd1 O2 C71 -175.49(16) . . . . ?
O3 Cd1 O2 C71 16.9(2) . . . . ?
O1 Cd1 O2 C71 0.80(14) . . . . ?
N52 Cd1 O2 C71 -80.80(16) 8_556 . . . ?
N32 Cd1 O2 C71 86.58(16) 3 . . . ?
N12 Cd1 O3 C81 21.7(2) . . . . ?
O1 Cd1 O3 C81 -160.92(16) . . . . ?
N52 Cd1 O3 C81 -77.16(17) 8_556 . . . ?
N32 Cd1 O3 C81 117.06(17) 3 . . . ?
O2 Cd1 O3 C81 -173.69(14) . . . . ?
O3 Cd1 N12 C12 -56.3(2) . . . . ?
O1 Cd1 N12 C12 127.53(19) . . . . ?
N52 Cd1 N12 C12 42.4(2) 8_556 . . . ?
N32 Cd1 N12 C12 -145.5(2) 3 . . . ?
O2 Cd1 N12 C12 131.8(2) . . . . ?
O3 Cd1 N12 C13 123.6(2) . . . . ?
O1 Cd1 N12 C13 -52.6(2) . . . . ?
N52 Cd1 N12 C13 -137.7(2) 8_556 . . . ?
N32 Cd1 N12 C13 34.3(2) 3 . . . ?
O2 Cd1 N12 C13 -48.4(2) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C11 C1 C2 C3 179.6(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C31 -178.9(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C31 C3 C4 C5 177.7(2) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C5 C51 -176.7(2) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C51 C5 C6 C1 176.8(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C11 C1 C6 C5 -178.6(2) . . . . ?
C12 N11 C11 C1 -114.8(3) . . . . ?
C14 N11 C11 C1 62.7(3) . . . . ?
C2 C1 C11 N11 28.8(3) . . . . ?
C6 C1 C11 N11 -152.6(2) . . . . ?
C13 N12 C12 N11 0.3(3) . . . . ?
Cd1 N12 C12 N11 -179.77(15) . . . . ?
C14 N11 C12 N12 -0.9(3) . . . . ?
C11 N11 C12 N12 177.0(2) . . . . ?
C12 N12 C13 C14 0.3(3) . . . . ?
Cd1 N12 C13 C14 -179.55(17) . . . . ?
N12 C13 C14 N11 -0.8(3) . . . . ?
C12 N11 C14 C13 1.0(3) . . . . ?
C11 N11 C14 C13 -176.9(2) . . . . ?
C32 N31 C31 C3 79.5(3) . . . . ?
C34 N31 C31 C3 -92.0(3) . . . . ?
C4 C3 C31 N31 -93.6(3) . . . . ?
C2 C3 C31 N31 84.4(3) . . . . ?
C33 N32 C32 N31 -0.1(3) . . . . ?
Cd1 N32 C32 N31 -179.66(15) 3_445 . . . ?
C34 N31 C32 N32 -0.4(3) . . . . ?
C31 N31 C32 N32 -173.3(2) . . . . ?
C32 N32 C33 C34 0.6(3) . . . . ?
Cd1 N32 C33 C34 -179.80(16) 3_445 . . . ?
N32 C33 C34 N31 -0.8(3) . . . . ?
C32 N31 C34 C33 0.7(3) . . . . ?
C31 N31 C34 C33 173.4(2) . . . . ?
C52 N51 C51 C5 86.6(3) . . . . ?
C54 N51 C51 C5 -92.9(3) . . . . ?
C6 C5 C51 N51 102.3(3) . . . . ?
C4 C5 C51 N51 -79.8(3) . . . . ?
C53 N52 C52 N51 -0.8(3) . . . . ?
Cd1 N52 C52 N51 160.05(17) 8_455 . . . ?
C54 N51 C52 N52 0.8(3) . . . . ?
C51 N51 C52 N52 -178.8(2) . . . . ?
C52 N52 C53 C54 0.6(3) . . . . ?
Cd1 N52 C53 C54 -159.0(2) 8_455 . . . ?
N52 C53 C54 N51 -0.1(3) . . . . ?
C52 N51 C54 C53 -0.4(3) . . . . ?
C51 N51 C54 C53 179.2(2) . . . . ?
Cd1 O2 C71 O1 -1.3(2) . . . . ?
Cd1 O2 C71 C72 177.5(3) . . . . ?
Cd1 O1 C71 O2 1.6(3) . . . . ?
Cd1 O1 C71 C72 -177.3(2) . . . . ?
Cd1 O3 C81 O4 -0.6(3) . . . . ?
Cd1 O3 C81 C82 -179.2(2) . . . . ?
