#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:53:20 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332602
loop_
_publ_author_name
'Kong, Ling-Yan'
'Zhu, Hui-Fang'
'Huang, Yong-Qing'
'Okamura, Taka-aki'
'Lu, Xi-Hong'
'Song, You'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Cadmium(II) and Copper(II) Complexes with Imidazole-Containing Tripodal
 Polyamine Ligands:  pH and Anion Effects on Carbon Dioxide
 Fixation and Assembling
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8098
_journal_page_last               8107
_journal_paper_doi               10.1021/ic0605524
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C32 H63 Cd3 Cl4 N17 O19 '
_chemical_formula_sum            'C32 H63 Cd3 Cl4 N17 O19'
_chemical_formula_weight         1468.99
_chemical_name_systematic
; 
[Cd3(L)3(CO3)](ClO4)4-2(CH3CN) 
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.749(2)
_cell_length_b                   13.749(2)
_cell_length_c                   16.889(3)
_cell_measurement_reflns_used    19268
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     2764.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25280
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0430
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3792
_reflns_number_total             4210
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0605524sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2764.8(8)
_cod_database_code               4332602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, 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
Cd1 Cd 0.62682(3) 0.51323(3) 0.540198(17) 0.02934(12) Uani 1 1 d .
Cl1 Cl 0.6667 0.3333 0.25162(12) 0.0286(4) Uani 1 3 d S
Cl2 Cl 0.29447(18) 0.33685(17) 0.31965(10) 0.0591(5) Uani 1 1 d .
O1 O 0.5686(3) 0.3240(3) 0.5216(2) 0.0288(8) Uani 1 1 d .
O11 O 0.5942(4) 0.2205(3) 0.2236(3) 0.0426(10) Uani 1 1 d .
O12 O 0.6667 0.3333 0.3371(4) 0.0473(19) Uani 1 3 d S
O21 O 0.2412(12) 0.2634(12) 0.3875(7) 0.071(3) Uani 0.571(15) 1 d PU
O22 O 0.2357(18) 0.2941(17) 0.2502(8) 0.106(5) Uani 0.571(15) 1 d PU
O23 O 0.362(2) 0.4496(15) 0.3496(12) 0.135(7) Uani 0.571(15) 1 d PU
O24 O 0.375(3) 0.292(3) 0.3164(17) 0.184(10) Uani 0.571(15) 1 d PU
O25 O 0.216(2) 0.236(2) 0.3505(16) 0.110(6) Uani 0.429(15) 1 d PU
O26 O 0.3154(19) 0.368(2) 0.2338(10) 0.089(6) Uani 0.429(15) 1 d PU
O27 O 0.2570(15) 0.4189(12) 0.3386(7) 0.063(5) Uani 0.429(15) 1 d PU
O28 O 0.4047(14) 0.372(2) 0.3190(14) 0.109(8) Uani 0.429(15) 1 d PU
N1 N 0.7376(5) 0.7224(4) 0.5074(3) 0.0373(11) Uani 1 1 d .
N2 N 0.7588(5) 0.5928(4) 0.6369(3) 0.0400(11) Uani 1 1 d .
H1 H 0.7244 0.5959 0.6828 0.048 Uiso 1 1 calc R
H2 H 0.7891 0.5474 0.6464 0.048 Uiso 1 1 calc R
N3 N 0.6245(5) 0.5236(5) 0.4059(3) 0.0472(14) Uani 1 1 d .
H3 H 0.6299 0.4651 0.3843 0.057 Uiso 1 1 calc R
H4 H 0.5573 0.5166 0.3900 0.057 Uiso 1 1 calc R
N11 N 0.5680(5) 0.8483(4) 0.5844(4) 0.0474(14) Uani 1 1 d .
N12 N 0.5274(4) 0.9837(4) 0.5860(3) 0.0352(10) Uani 1 1 d .
N31 N 0.0000 0.0000 0.1445(11) 0.104(5) Uani 1 3 d S
N32 N 0.3333 0.6667 0.4602(11) 0.130(7) Uani 1 3 d S
C1 C 0.8518(6) 0.7395(7) 0.5371(5) 0.064(2) Uani 1 1 d .
H5 H 0.8744 0.6957 0.5028 0.077 Uiso 1 1 calc R
H6 H 0.9093 0.8198 0.5313 0.077 Uiso 1 1 calc R
C2 C 0.8506(6) 0.7066(6) 0.6179(5) 0.059(2) Uani 1 1 d .
H7 H 0.8442 0.7610 0.6528 0.071 Uiso 1 1 calc R
H8 H 0.9231 0.7108 0.6297 0.071 Uiso 1 1 calc R
C3 C 0.7470(7) 0.7272(6) 0.4200(4) 0.0518(17) Uani 1 1 d .
H9 H 0.7023 0.7602 0.3998 0.062 Uiso 1 1 calc R
H10 H 0.8264 0.7799 0.4064 0.062 Uiso 1 1 calc R
C4 C 0.7130(11) 0.6255(9) 0.3778(4) 0.111(5) Uani 1 1 d .
H11 H 0.6930 0.6363 0.3235 0.133 Uiso 1 1 calc R
H12 H 0.7797 0.6163 0.3731 0.133 Uiso 1 1 calc R
C5 C 0.7122(8) 0.8039(6) 0.5390(6) 0.068(3) Uani 1 1 d .
H13 H 0.7517 0.8311 0.5902 0.082 Uiso 1 1 calc R
H14 H 0.7420 0.8688 0.5024 0.082 Uiso 1 1 calc R
C6 C 0.5954(7) 0.7633(6) 0.5511(7) 0.073(3) Uani 1 1 d .
H15 H 0.5656 0.6983 0.5876 0.088 Uiso 1 1 calc R
H16 H 0.5560 0.7361 0.4999 0.088 Uiso 1 1 calc R
C11 C 0.5452(6) 0.9161(5) 0.5393(4) 0.0429(14) Uani 1 1 d .
H17 H 0.5425 0.9155 0.4830 0.051 Uiso 1 1 calc R
C12 C 0.5394(6) 0.9581(6) 0.6620(4) 0.0483(16) Uani 1 1 d .
H18 H 0.5304 0.9922 0.7082 0.058 Uiso 1 1 calc R
C13 C 0.5662(7) 0.8761(7) 0.6608(5) 0.061(2) Uani 1 1 d .
H19 H 0.5812 0.8439 0.7056 0.073 Uiso 1 1 calc R
C21 C 0.6667 0.3333 0.5194(4) 0.0261(18) Uani 1 3 d S
C31 C 0.0000 0.0000 0.2115(13) 0.076(4) Uani 1 3 d S
C32 C 0.0000 0.0000 0.2964(15) 0.115(7) Uani 1 3 d S
H20 H -0.0776 -0.0368 0.3158 0.139 Uiso 0.33 1 calc PR
H21 H 0.0407 0.0776 0.3158 0.139 Uiso 0.33 1 calc PR
H22 H 0.0368 -0.0407 0.3158 0.139 Uiso 0.33 1 calc PR
C33 C 0.3333 0.6667 0.3873(16) 0.128(8) Uani 1 3 d S
C34 C 0.3333 0.6667 0.3007(13) 0.137(9) Uani 1 3 d S
H23 H 0.3150 0.7228 0.2813 0.164 Uiso 0.33 1 calc PR
H24 H 0.2772 0.5922 0.2813 0.164 Uiso 0.33 1 calc PR
H25 H 0.4078 0.6850 0.2813 0.164 Uiso 0.33 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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
N12 Cd1 N3 108.1(2) 3_565 .
N12 Cd1 N2 110.70(18) 3_565 .
N3 Cd1 N2 136.0(2) . .
N12 Cd1 O1 92.02(15) 3_565 .
N3 Cd1 O1 85.87(16) . .
N2 Cd1 O1 112.33(15) . .
N12 Cd1 O1 142.92(16) 3_565 3_665
N3 Cd1 O1 86.54(17) . 3_665
N2 Cd1 O1 74.77(15) . 3_665
O1 Cd1 O1 54.31(17) . 3_665
N12 Cd1 N1 108.29(18) 3_565 .
N3 Cd1 N1 74.45(18) . .
N2 Cd1 N1 74.39(17) . .
O1 Cd1 N1 155.14(14) . .
O1 Cd1 N1 108.43(15) 3_665 .
O11 Cl1 O11 109.7(2) 2_655 3_665
O11 Cl1 O11 109.7(2) 2_655 .
O11 Cl1 O11 109.7(2) 3_665 .
O11 Cl1 O12 109.2(2) 2_655 .
O11 Cl1 O12 109.2(2) 3_665 .
O11 Cl1 O12 109.2(2) . .
O28 Cl2 O25 122.8(17) . .
O28 Cl2 O22 117.6(14) . .
O25 Cl2 O22 83.9(14) . .
O28 Cl2 O23 67.3(14) . .
O25 Cl2 O23 135.8(15) . .
O22 Cl2 O23 133.0(11) . .
O28 Cl2 O21 109.9(11) . .
O22 Cl2 O21 112.9(10) . .
O23 Cl2 O21 107.4(10) . .
O28 Cl2 O27 119.2(14) . .
O25 Cl2 O27 107.1(14) . .
O22 Cl2 O27 98.9(9) . .
O23 Cl2 O27 52.6(10) . .
O21 Cl2 O27 96.4(7) . .
O28 Cl2 O26 82.5(12) . .
O25 Cl2 O26 127.0(14) . .
O23 Cl2 O26 95.8(12) . .
O21 Cl2 O26 156.4(10) . .
O27 Cl2 O26 94.5(8) . .
O25 Cl2 O24 87.9(18) . .
O22 Cl2 O24 100.8(13) . .
O23 Cl2 O24 104.0(15) . .
O21 Cl2 O24 87.8(13) . .
O27 Cl2 O24 156.4(14) . .
O26 Cl2 O24 90.5(12) . .
C21 O1 Cd1 97.7(2) . .
C21 O1 Cd1 87.84(19) . 2_655
Cd1 O1 Cd1 164.30(16) . 2_655
O25 O21 Cl2 68(2) . .
O26 O22 Cl2 73.6(14) . .
O27 O23 Cl2 65.6(11) . .
O27 O23 O28 118.2(16) . .
Cl2 O23 O28 53.2(10) . .
O28 O24 Cl2 61(2) . .
O21 O25 Cl2 82(3) . .
O22 O26 Cl2 61.8(12) . .
O23 O27 Cl2 61.8(10) . .
O24 O28 Cl2 80(3) . .
O24 O28 O23 136(3) . .
Cl2 O28 O23 59.5(11) . .
C5 N1 C3 112.8(6) . .
C5 N1 C1 112.7(6) . .
C3 N1 C1 104.8(6) . .
C5 N1 Cd1 124.0(4) . .
C3 N1 Cd1 104.8(4) . .
C1 N1 Cd1 95.1(4) . .
C2 N2 Cd1 114.1(4) . .
C2 N2 H1 108.7 . .
Cd1 N2 H1 108.7 . .
C2 N2 H2 108.7 . .
Cd1 N2 H2 108.7 . .
H1 N2 H2 107.6 . .
C4 N3 Cd1 111.6(5) . .
C4 N3 H3 109.3 . .
Cd1 N3 H3 109.3 . .
C4 N3 H4 109.3 . .
Cd1 N3 H4 109.3 . .
H3 N3 H4 108.0 . .
C13 N11 C11 107.5(5) . .
C13 N11 C6 128.6(7) . .
C11 N11 C6 123.8(7) . .
C11 N12 C12 106.8(5) . .
C11 N12 Cd1 123.7(4) . 2_665
C12 N12 Cd1 129.5(4) . 2_665
C2 C1 N1 114.1(6) . .
C2 C1 H5 108.7 . .
N1 C1 H5 108.7 . .
C2 C1 H6 108.7 . .
N1 C1 H6 108.7 . .
H5 C1 H6 107.6 . .
C1 C2 N2 114.3(6) . .
C1 C2 H7 108.7 . .
N2 C2 H7 108.7 . .
C1 C2 H8 108.7 . .
N2 C2 H8 108.7 . .
H7 C2 H8 107.6 . .
C4 C3 N1 118.5(6) . .
C4 C3 H9 107.7 . .
N1 C3 H9 107.7 . .
C4 C3 H10 107.7 . .
N1 C3 H10 107.7 . .
H9 C3 H10 107.1 . .
N3 C4 C3 120.4(7) . .
N3 C4 H11 107.2 . .
C3 C4 H11 107.2 . .
N3 C4 H12 107.2 . .
C3 C4 H12 107.2 . .
H11 C4 H12 106.9 . .
C6 C5 N1 114.5(7) . .
C6 C5 H13 108.6 . .
N1 C5 H13 108.6 . .
C6 C5 H14 108.6 . .
N1 C5 H14 108.6 . .
H13 C5 H14 107.6 . .
C5 C6 N11 114.8(6) . .
C5 C6 H15 108.6 . .
N11 C6 H15 108.6 . .
C5 C6 H16 108.6 . .
N11 C6 H16 108.6 . .
H15 C6 H16 107.5 . .
N12 C11 N11 109.4(6) . .
N12 C11 H17 125.3 . .
N11 C11 H17 125.3 . .
C13 C12 N12 108.7(6) . .
C13 C12 H18 125.7 . .
N12 C12 H18 125.7 . .
N11 C13 C12 107.6(6) . .
N11 C13 H19 126.2 . .
C12 C13 H19 126.2 . .
O1 C21 O1 119.92(4) 2_655 3_665
O1 C21 O1 119.92(4) 2_655 .
O1 C21 O1 119.92(4) 3_665 .
N31 C31 C32 180.000(3) . .
C31 C32 H20 109.5 . .
C31 C32 H21 109.5 . .
H20 C32 H21 109.5 . .
C31 C32 H22 109.5 . .
H20 C32 H22 109.5 . .
H21 C32 H22 109.5 . .
N32 C33 C34 180.000(9) . .
C33 C34 H23 109.5 . .
C33 C34 H24 109.5 . .
H23 C34 H24 109.5 . .
C33 C34 H25 109.5 . .
H23 C34 H25 109.5 . .
H24 C34 H25 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N12 2.257(4) 3_565
Cd1 N3 2.273(6) .
Cd1 N2 2.274(5) .
Cd1 O1 2.329(4) .
Cd1 O1 2.546(4) 3_665
Cd1 N1 2.553(5) .
Cl1 O11 1.442(4) 2_655
Cl1 O11 1.442(4) 3_665
Cl1 O11 1.442(4) .
Cl1 O12 1.443(7) .
Cl2 O28 1.341(16) .
Cl2 O25 1.37(3) .
Cl2 O22 1.378(12) .
Cl2 O23 1.443(18) .
Cl2 O21 1.460(12) .
Cl2 O27 1.491(11) .
Cl2 O26 1.499(19) .
Cl2 O24 1.52(3) .
O1 C21 1.290(4) .
O1 Cd1 2.546(4) 2_655
O21 O25 0.72(2) .
O22 O26 1.10(2) .
O23 O27 1.30(2) .
O23 O28 1.54(3) .
O24 O28 0.96(3) .
N1 C5 1.432(9) .
N1 C3 1.480(8) .
N1 C1 1.550(10) .
N2 C2 1.473(8) .
N2 H1 0.9200 .
N2 H2 0.9200 .
N3 C4 1.402(11) .
N3 H3 0.9200 .
N3 H4 0.9200 .
N11 C13 1.349(11) .
N11 C11 1.356(9) .
N11 C6 1.505(8) .
N12 C11 1.332(8) .
N12 C12 1.364(8) .
N12 Cd1 2.257(4) 2_665
N31 C31 1.13(2) .
N32 C33 1.23(3) .
C1 C2 1.435(12) .
C1 H5 0.9900 .
C1 H6 0.9900 .
C2 H7 0.9900 .
C2 H8 0.9900 .
C3 C4 1.424(12) .
C3 H9 0.9900 .
C3 H10 0.9900 .
C4 H11 0.9900 .
C4 H12 0.9900 .
C5 C6 1.427(11) .
C5 H13 0.9900 .
C5 H14 0.9900 .
C6 H15 0.9900 .
C6 H16 0.9900 .
C11 H17 0.9500 .
C12 C13 1.350(10) .
C12 H18 0.9500 .
C13 H19 0.9500 .
C21 O1 1.290(4) 2_655
C21 O1 1.290(4) 3_665
C31 C32 1.43(3) .
C32 H20 0.9800 .
C32 H21 0.9800 .
C32 H22 0.9800 .
C33 C34 1.46(3) .
C34 H23 0.9800 .
C34 H24 0.9800 .
C34 H25 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_4
N12 Cd1 O1 C21 -160.7(4) 3_565 .
N3 Cd1 O1 C21 91.2(4) . .
N2 Cd1 O1 C21 -47.3(4) . .
O1 Cd1 O1 C21 2.5(4) 3_665 .
N1 Cd1 O1 C21 53.9(6) . .
N12 Cd1 O1 Cd1 -50.7(7) 3_565 2_655
N3 Cd1 O1 Cd1 -158.7(7) . 2_655
N2 Cd1 O1 Cd1 62.7(7) . 2_655
O1 Cd1 O1 Cd1 112.6(6) 3_665 2_655
N1 Cd1 O1 Cd1 164.0(5) . 2_655
O28 Cl2 O21 O25 -122(3) . .
O22 Cl2 O21 O25 11(3) . .
O23 Cl2 O21 O25 166(3) . .
O27 Cl2 O21 O25 114(3) . .
O26 Cl2 O21 O25 -3(4) . .
O24 Cl2 O21 O25 -90(3) . .
O28 Cl2 O22 O26 -42(2) . .
O25 Cl2 O22 O26 -166.2(19) . .
O23 Cl2 O22 O26 41(2) . .
O21 Cl2 O22 O26 -171.8(12) . .
O27 Cl2 O22 O26 87.4(14) . .
O24 Cl2 O22 O26 -79.5(18) . .
O28 Cl2 O23 O27 170.6(15) . .
O25 Cl2 O23 O27 -75(2) . .
O22 Cl2 O23 O27 63.4(19) . .
O21 Cl2 O23 O27 -84.7(11) . .
O26 Cl2 O23 O27 91.2(11) . .
O24 Cl2 O23 O27 -176.8(13) . .
O25 Cl2 O23 O28 114(2) . .
O22 Cl2 O23 O28 -107.2(17) . .
O21 Cl2 O23 O28 104.8(13) . .
O27 Cl2 O23 O28 -170.6(15) . .
O26 Cl2 O23 O28 -79.3(13) . .
O24 Cl2 O23 O28 12.6(18) . .
O25 Cl2 O24 O28 -156(3) . .
O22 Cl2 O24 O28 121(2) . .
O23 Cl2 O24 O28 -19(3) . .
O21 Cl2 O24 O28 -126(2) . .
O27 Cl2 O24 O28 -25(5) . .
O26 Cl2 O24 O28 77(3) . .
O28 Cl2 O25 O21 71(3) . .
O22 Cl2 O25 O21 -170(3) . .
O23 Cl2 O25 O21 -19(4) . .
O27 Cl2 O25 O21 -72(3) . .
O26 Cl2 O25 O21 178(2) . .
O24 Cl2 O25 O21 89(3) . .
O28 Cl2 O26 O22 143.0(19) . .
O25 Cl2 O26 O22 17(2) . .
O23 Cl2 O26 O22 -150.9(16) . .
O21 Cl2 O26 O22 19(3) . .
O27 Cl2 O26 O22 -98.1(15) . .
O24 Cl2 O26 O22 105.0(18) . .
O28 O23 O27 Cl2 8.6(14) . .
O28 Cl2 O27 O23 -10.0(16) . .
O25 Cl2 O27 O23 135.1(17) . .
O22 Cl2 O27 O23 -138.5(14) . .
O21 Cl2 O27 O23 107.1(12) . .
O26 Cl2 O27 O23 -93.9(14) . .
O24 Cl2 O27 O23 8(3) . .
Cl2 O24 O28 O23 25(3) . .
O25 Cl2 O28 O24 29(3) . .
O22 Cl2 O28 O24 -72(3) . .
O23 Cl2 O28 O24 160(3) . .
O21 Cl2 O28 O24 59(3) . .
O27 Cl2 O28 O24 169(2) . .
O26 Cl2 O28 O24 -100(3) . .
O25 Cl2 O28 O23 -130.9(18) . .
O22 Cl2 O28 O23 128.0(14) . .
O21 Cl2 O28 O23 -101.2(12) . .
O27 Cl2 O28 O23 8.6(14) . .
O26 Cl2 O28 O23 99.6(13) . .
O24 Cl2 O28 O23 -160(3) . .
O27 O23 O28 O24 -38(5) . .
Cl2 O23 O28 O24 -29(4) . .
O27 O23 O28 Cl2 -9.7(16) . .
N12 Cd1 N1 C5 20.4(7) 3_565 .
N3 Cd1 N1 C5 124.8(7) . .
N2 Cd1 N1 C5 -86.7(7) . .
O1 Cd1 N1 C5 163.7(6) . .
O1 Cd1 N1 C5 -154.4(6) 3_665 .
N12 Cd1 N1 C3 -111.0(4) 3_565 .
N3 Cd1 N1 C3 -6.6(4) . .
N2 Cd1 N1 C3 141.9(4) . .
O1 Cd1 N1 C3 32.3(6) . .
O1 Cd1 N1 C3 74.2(4) 3_665 .
N12 Cd1 N1 C1 142.2(4) 3_565 .
N3 Cd1 N1 C1 -113.4(4) . .
N2 Cd1 N1 C1 35.0(4) . .
O1 Cd1 N1 C1 -74.6(6) . .
O1 Cd1 N1 C1 -32.6(4) 3_665 .
N12 Cd1 N2 C2 -119.8(5) 3_565 .
N3 Cd1 N2 C2 30.6(6) . .
O1 Cd1 N2 C2 138.9(5) . .
O1 Cd1 N2 C2 98.8(5) 3_665 .
N1 Cd1 N2 C2 -15.8(5) . .
N12 Cd1 N3 C4 126.4(8) 3_565 .
N2 Cd1 N3 C4 -24.6(9) . .
O1 Cd1 N3 C4 -142.9(8) . .
O1 Cd1 N3 C4 -88.4(8) 3_665 .
N1 Cd1 N3 C4 21.8(8) . .
C5 N1 C1 C2 73.8(9) . .
C3 N1 C1 C2 -163.1(7) . .
Cd1 N1 C1 C2 -56.3(7) . .
N1 C1 C2 N2 51.1(10) . .
Cd1 N2 C2 C1 -10.6(9) . .
C5 N1 C3 C4 -147.1(10) . .
C1 N1 C3 C4 89.9(10) . .
Cd1 N1 C3 C4 -9.6(10) . .
Cd1 N3 C4 C3 -37.9(14) . .
N1 C3 C4 N3 32.8(16) . .
C3 N1 C5 C6 93.8(9) . .
C1 N1 C5 C6 -147.7(8) . .
Cd1 N1 C5 C6 -34.3(11) . .
N1 C5 C6 N11 179.9(7) . .
C13 N11 C6 C5 -85.2(11) . .
C11 N11 C6 C5 91.4(10) . .
C12 N12 C11 N11 0.1(7) . .
Cd1 N12 C11 N11 179.8(4) 2_665 .
C13 N11 C11 N12 -1.2(8) . .
C6 N11 C11 N12 -178.3(6) . .
C11 N12 C12 C13 1.0(8) . .
Cd1 N12 C12 C13 -178.7(5) 2_665 .
C11 N11 C13 C12 1.7(8) . .
C6 N11 C13 C12 178.7(7) . .
N12 C12 C13 N11 -1.7(9) . .
Cd1 O1 C21 O1 169.5(6) . 2_655
Cd1 O1 C21 O1 4.3(7) 2_655 2_655
Cd1 O1 C21 O1 -4.7(7) . 3_665
Cd1 O1 C21 O1 -170.0(6) 2_655 3_665
