#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507784.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_4507784
loop_
_publ_author_name
'Luo, Li'
'Chen, Kai'
'Liu, Qing'
'Lu, Yi'
'Okamura, Taka-aki'
'Lv, Gao-Chao'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(II) and Cadmium(II) Complexes with 1,3,5-Benzenetricarboxylate and
 Imidazole-Containing Ligands: Structural Variation via Reaction
 Temperature and Solvent
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2312
_journal_paper_doi               10.1021/cg301815w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C42 H28 Cd3 N8 O14'
_chemical_formula_sum            'C42 H28 Cd3 N8 O14'
_chemical_formula_weight         1205.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.6620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1330(9)
_cell_length_b                   13.3290(6)
_cell_length_c                   18.3660(12)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.66
_cell_volume                     4305.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13873
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.7078
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS(Bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0258
_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)+(0.0228P)²+7.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                4639
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301815w_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4507784
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
Cd1 Cd 1.0000 1.477940(19) 1.2500 0.02620(7) Uani 1 2 d S
Cd2 Cd 0.740816(9) 1.112877(12) 0.885539(11) 0.02216(6) Uani 1 1 d .
C1 C 0.95306(13) 1.25556(19) 1.00133(17) 0.0283(5) Uani 1 1 d .
C2 C 0.99833(13) 1.28847(19) 1.08731(16) 0.0286(5) Uani 1 1 d .
H9 H 0.9892 1.2651 1.1284 0.034 Uiso 1 1 calc R
C3 C 1.05721(13) 1.35600(18) 1.11264(15) 0.0244(5) Uani 1 1 d .
C4 C 1.06788(13) 1.39570(17) 1.04994(16) 0.0248(5) Uani 1 1 d .
H6 H 1.1067 1.4418 1.0664 0.030 Uiso 1 1 calc R
C5 C 1.02099(13) 1.36681(18) 0.96319(16) 0.0250(5) Uani 1 1 d .
C6 C 0.96495(13) 1.29464(19) 0.93962(16) 0.0279(5) Uani 1 1 d .
H3 H 0.9352 1.2724 0.8820 0.034 Uiso 1 1 calc R
C10 C 0.88692(13) 1.18562(19) 0.97163(17) 0.0302(5) Uani 1 1 d .
C11 C 0.54161(13) 0.61998(17) 0.76820(18) 0.0284(5) Uani 1 1 d .
C12 C 0.58708(13) 0.70535(17) 0.80412(17) 0.0270(5) Uani 1 1 d .
H15 H 0.5659 0.7655 0.8064 0.032 Uiso 1 1 calc R
C13 C 0.66406(13) 0.70017(17) 0.83651(17) 0.0264(5) Uani 1 1 d .
C14 C 0.69757(14) 0.61102(17) 0.83592(19) 0.0308(5) Uani 1 1 d .
H14 H 0.7490 0.6082 0.8572 0.037 Uiso 1 1 calc R
C15 C 0.65221(14) 0.52616(17) 0.80275(18) 0.0300(5) Uani 1 1 d .
C16 C 0.57552(14) 0.53054(18) 0.76790(19) 0.0329(6) Uani 1 1 d .
H17 H 0.5460 0.4731 0.7439 0.039 Uiso 1 1 calc R
C30 C 1.10941(14) 1.38634(17) 1.20657(16) 0.0262(5) Uani 1 1 d .
C50 C 1.02492(13) 1.41783(18) 0.89285(16) 0.0259(5) Uani 1 1 d .
C101 C 0.69186(14) 0.88271(17) 0.85221(17) 0.0269(5) Uani 1 1 d .
H10 H 0.6438 0.9034 0.8068 0.032 Uiso 1 1 calc R
C102 C 0.80857(16) 0.8837(2) 0.9597(2) 0.0406(7) Uani 1 1 d .
H11 H 0.8568 0.9066 1.0030 0.049 Uiso 1 1 calc R
C103 C 0.78733(15) 0.7867(2) 0.9445(2) 0.0424(7) Uani 1 1 d .
H12 H 0.8173 0.7312 0.9745 0.051 Uiso 1 1 calc R
C201 C 0.67873(14) 0.34617(17) 0.83908(17) 0.0278(5) Uani 1 1 d .
H19 H 0.6496 0.3390 0.8625 0.033 Uiso 1 1 calc R
C202 C 0.75282(17) 0.3157(2) 0.7965(2) 0.0413(7) Uani 1 1 d .
H21 H 0.7847 0.2817 0.7849 0.050 Uiso 1 1 calc R
C203 C 0.73325(19) 0.4129(2) 0.7786(2) 0.0470(8) Uani 1 1 d .
H20 H 0.7490 0.4580 0.7532 0.056 Uiso 1 1 calc R
H7A H 0.6729(19) 1.178(3) 0.968(2) 0.049(10) Uiso 1 1 d .
H7B H 0.659(2) 1.084(3) 0.955(3) 0.060(12) Uiso 1 1 d .
N11 N 0.71185(11) 0.78644(14) 0.87525(14) 0.0266(4) Uani 1 1 d .
N12 N 0.74865(11) 0.94374(15) 0.90183(14) 0.0290(4) Uani 1 1 d .
N21 N 0.68554(11) 0.43214(15) 0.80518(15) 0.0283(4) Uani 1 1 d .
N22 N 0.71844(12) 0.27438(14) 0.83464(14) 0.0276(4) Uani 1 1 d .
O1 O 0.85581(11) 1.18656(15) 1.01376(13) 0.0394(4) Uani 1 1 d .
O2 O 0.86218(11) 1.13488(14) 0.90386(14) 0.0382(4) Uani 1 1 d .
O3 O 0.97089(11) 1.40263(14) 0.81499(12) 0.0364(4) Uani 1 1 d .
O4 O 1.07838(12) 1.47471(17) 0.91125(14) 0.0455(5) Uani 1 1 d .
O5 O 1.08647(11) 1.37978(14) 1.25759(12) 0.0370(4) Uani 1 1 d .
O6 O 1.17517(10) 1.41268(14) 1.23234(12) 0.0344(4) Uani 1 1 d .
O7 O 0.68873(12) 1.12273(19) 0.96647(15) 0.0395(5) Uani 1 1 d .
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
O5 Cd1 O5 106.56(11) 2_757 .
O5 Cd1 O3 89.58(7) 2_757 6_586
O5 Cd1 O3 147.79(7) . 6_586
O5 Cd1 O3 147.79(7) 2_757 5_787
O5 Cd1 O3 89.58(7) . 5_787
O3 Cd1 O3 90.93(10) 6_586 5_787
O5 Cd1 O4 101.79(7) 2_757 6_586
O5 Cd1 O4 95.29(7) . 6_586
O3 Cd1 O4 53.51(6) 6_586 6_586
O3 Cd1 O4 104.29(7) 5_787 6_586
O5 Cd1 O4 95.29(7) 2_757 5_787
O5 Cd1 O4 101.79(7) . 5_787
O3 Cd1 O4 104.29(7) 6_586 5_787
O3 Cd1 O4 53.51(6) 5_787 5_787
O4 Cd1 O4 151.28(10) 6_586 5_787
O5 Cd1 C50 94.27(7) 2_757 6_586
O5 Cd1 C50 122.00(7) . 6_586
O3 Cd1 C50 26.89(7) 6_586 6_586
O3 Cd1 C50 100.55(7) 5_787 6_586
O4 Cd1 C50 26.78(6) 6_586 6_586
O4 Cd1 C50 129.95(7) 5_787 6_586
O5 Cd1 C50 122.00(7) 2_757 5_787
O5 Cd1 C50 94.27(7) . 5_787
O3 Cd1 C50 100.55(7) 6_586 5_787
O3 Cd1 C50 26.89(7) 5_787 5_787
O4 Cd1 C50 129.95(8) 6_586 5_787
O4 Cd1 C50 26.78(6) 5_787 5_787
C50 Cd1 C50 119.29(10) 6_586 5_787
N12 Cd2 N22 166.39(8) . 1_565
N12 Cd2 O7 89.86(8) . .
N22 Cd2 O7 98.40(8) 1_565 .
N12 Cd2 O6 88.03(7) . 8_475
N22 Cd2 O6 78.36(7) 1_565 8_475
O7 Cd2 O6 127.01(7) . 8_475
N12 Cd2 O2 96.21(7) . .
N22 Cd2 O2 84.59(7) 1_565 .
O7 Cd2 O2 139.31(7) . .
O6 Cd2 O2 93.47(7) 8_475 .
N12 Cd2 O1 107.99(7) . .
N22 Cd2 O1 83.49(7) 1_565 .
O7 Cd2 O1 86.05(7) . .
O6 Cd2 O1 144.02(6) 8_475 .
O2 Cd2 O1 53.79(6) . .
C2 C1 C6 119.1(2) . .
C2 C1 C10 121.5(2) . .
C6 C1 C10 119.1(2) . .
C1 C2 C3 120.7(2) . .
C1 C2 H9 119.7 . .
C3 C2 H9 119.7 . .
C2 C3 C4 119.6(2) . .
C2 C3 C30 120.7(2) . .
C4 C3 C30 119.7(2) . .
C5 C4 C3 120.3(2) . .
C5 C4 H6 119.9 . .
C3 C4 H6 119.9 . .
C4 C5 C6 119.4(2) . .
C4 C5 C50 121.2(2) . .
C6 C5 C50 119.2(2) . .
C1 C6 C5 120.7(2) . .
C1 C6 H3 119.6 . .
C5 C6 H3 119.6 . .
O2 C10 O1 122.9(2) . .
O2 C10 C1 119.2(2) . .
O1 C10 C1 117.7(2) . .
C16 C11 C12 118.6(2) . .
C16 C11 C11 118.59(15) . 2_656
C12 C11 C11 122.81(15) . 2_656
C13 C12 C11 119.8(2) . .
C13 C12 H15 120.1 . .
C11 C12 H15 120.1 . .
C14 C13 C12 121.4(2) . .
C14 C13 N11 118.0(2) . .
C12 C13 N11 120.6(2) . .
C13 C14 C15 118.1(2) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
C16 C15 C14 121.3(2) . .
C16 C15 N21 119.1(2) . .
C14 C15 N21 119.6(2) . .
C15 C16 C11 120.7(2) . .
C15 C16 H17 119.6 . .
C11 C16 H17 119.6 . .
O6 C30 O5 122.6(2) . .
O6 C30 C3 117.9(2) . .
O5 C30 C3 119.4(2) . .
O4 C50 O3 121.6(2) . .
O4 C50 C5 121.2(2) . .
O3 C50 C5 117.2(2) . .
O4 C50 Cd1 67.38(14) . 5_787
O3 C50 Cd1 54.76(12) . 5_787
C5 C50 Cd1 167.58(16) . 5_787
N12 C101 N11 111.5(2) . .
N12 C101 H10 124.2 . .
N11 C101 H10 124.2 . .
C103 C102 N12 110.0(2) . .
C103 C102 H11 125.0 . .
N12 C102 H11 125.0 . .
C102 C103 N11 106.0(2) . .
C102 C103 H12 127.0 . .
N11 C103 H12 127.0 . .
N22 C201 N21 110.9(2) . .
N22 C201 H19 124.5 . .
N21 C201 H19 124.5 . .
C203 C202 N22 109.5(2) . .
C203 C202 H21 125.3 . .
N22 C202 H21 125.3 . .
C202 C203 N21 106.4(2) . .
C202 C203 H20 126.8 . .
N21 C203 H20 126.8 . .
C101 N11 C103 106.7(2) . .
C101 N11 C13 126.7(2) . .
C103 N11 C13 126.5(2) . .
C101 N12 C102 105.8(2) . .
C101 N12 Cd2 123.58(16) . .
C102 N12 Cd2 130.61(17) . .
C201 N21 C203 107.1(2) . .
C201 N21 C15 125.7(2) . .
C203 N21 C15 127.1(2) . .
C201 N22 C202 106.2(2) . .
C201 N22 Cd2 131.19(16) . 1_545
C202 N22 Cd2 122.50(16) . 1_545
C10 O1 Cd2 89.03(16) . .
C10 O2 Cd2 91.73(15) . .
C50 O3 Cd1 98.34(15) . 5_787
C50 O4 Cd1 85.84(16) . 5_787
C30 O5 Cd1 123.82(16) . .
C30 O6 Cd2 101.89(15) . 8_576
Cd2 O7 H7A 115(2) . .
Cd2 O7 H7B 113(3) . .
H7A O7 H7B 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.1882(18) 2_757
Cd1 O5 2.1882(18) .
Cd1 O3 2.2696(18) 6_586
Cd1 O3 2.2696(18) 5_787
Cd1 O4 2.544(2) 6_586
Cd1 O4 2.544(2) 5_787
Cd1 C50 2.749(2) 6_586
Cd1 C50 2.749(2) 5_787
Cd2 N12 2.268(2) .
Cd2 N22 2.289(2) 1_565
Cd2 O7 2.292(2) .
Cd2 O6 2.3729(18) 8_475
Cd2 O2 2.4126(18) .
Cd2 O1 2.464(2) .
C1 C2 1.388(4) .
C1 C6 1.391(3) .
C1 C10 1.508(3) .
C2 C3 1.390(3) .
C2 H9 0.9300 .
C3 C4 1.395(3) .
C3 C30 1.499(3) .
C4 C5 1.385(3) .
C4 H6 0.9300 .
C5 C6 1.395(3) .
C5 C50 1.502(3) .
C6 H3 0.9300 .
C10 O2 1.248(3) .
C10 O1 1.263(3) .
C11 C16 1.392(3) .
C11 C12 1.397(3) .
C11 C11 1.495(5) 2_656
C12 C13 1.390(3) .
C12 H15 0.9300 .
C13 C14 1.386(3) .
C13 N11 1.432(3) .
C14 C15 1.386(3) .
C14 H14 0.9300 .
C15 C16 1.375(3) .
C15 N21 1.426(3) .
C16 H17 0.9300 .
C30 O6 1.245(3) .
C30 O5 1.274(3) .
C50 O4 1.242(3) .
C50 O3 1.257(3) .
C50 Cd1 2.749(2) 5_787
C101 N12 1.312(3) .
C101 N11 1.344(3) .
C101 H10 0.9300 .
C102 C103 1.345(4) .
C102 N12 1.372(3) .
C102 H11 0.9300 .
C103 N11 1.383(3) .
C103 H12 0.9300 .
C201 N22 1.305(3) .
C201 N21 1.349(3) .
C201 H19 0.9300 .
C202 C203 1.344(4) .
C202 N22 1.373(3) .
C202 H21 0.9300 .
C203 N21 1.366(3) .
C203 H20 0.9300 .
N22 Cd2 2.2894(19) 1_545
O3 Cd1 2.2696(18) 5_787
O4 Cd1 2.545(2) 5_787
O6 Cd2 2.3729(18) 8_576
O7 H7A 0.82(4) .
O7 H7B 0.74(4) .
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
C6 C1 C2 C3 -3.0(4) . .
C10 C1 C2 C3 -177.5(2) . .
C1 C2 C3 C4 3.9(4) . .
C1 C2 C3 C30 -175.9(2) . .
C2 C3 C4 C5 -1.1(3) . .
C30 C3 C4 C5 178.7(2) . .
C3 C4 C5 C6 -2.6(4) . .
C3 C4 C5 C50 172.2(2) . .
C2 C1 C6 C5 -0.7(4) . .
C10 C1 C6 C5 173.9(2) . .
C4 C5 C6 C1 3.5(4) . .
C50 C5 C6 C1 -171.4(2) . .
C2 C1 C10 O2 -158.9(2) . .
C6 C1 C10 O2 26.7(4) . .
C2 C1 C10 O1 25.9(4) . .
C6 C1 C10 O1 -148.5(2) . .
C16 C11 C12 C13 1.6(4) . .
C11 C11 C12 C13 -179.7(3) 2_656 .
C11 C12 C13 C14 -1.5(4) . .
C11 C12 C13 N11 -178.7(2) . .
C12 C13 C14 C15 -0.6(4) . .
N11 C13 C14 C15 176.6(2) . .
C13 C14 C15 C16 2.7(4) . .
C13 C14 C15 N21 -176.9(2) . .
C14 C15 C16 C11 -2.7(4) . .
N21 C15 C16 C11 176.9(2) . .
C12 C11 C16 C15 0.4(4) . .
C11 C11 C16 C15 -178.3(3) 2_656 .
C2 C3 C30 O6 152.5(2) . .
C4 C3 C30 O6 -27.3(3) . .
C2 C3 C30 O5 -24.1(3) . .
C4 C3 C30 O5 156.0(2) . .
C4 C5 C50 O4 12.7(4) . .
C6 C5 C50 O4 -172.5(2) . .
C4 C5 C50 O3 -165.4(2) . .
C6 C5 C50 O3 9.4(3) . .
C4 C5 C50 Cd1 -118.5(7) . 5_787
C6 C5 C50 Cd1 56.3(9) . 5_787
N12 C102 C103 N11 -0.1(4) . .
N22 C202 C203 N21 -0.5(4) . .
N12 C101 N11 C103 -0.4(3) . .
N12 C101 N11 C13 178.8(2) . .
C102 C103 N11 C101 0.3(3) . .
C102 C103 N11 C13 -178.9(3) . .
C14 C13 N11 C101 149.2(3) . .
C12 C13 N11 C101 -33.5(4) . .
C14 C13 N11 C103 -31.7(4) . .
C12 C13 N11 C103 145.5(3) . .
N11 C101 N12 C102 0.3(3) . .
N11 C101 N12 Cd2 179.45(16) . .
C103 C102 N12 C101 -0.1(4) . .
C103 C102 N12 Cd2 -179.2(2) . .
N22 Cd2 N12 C101 -44.3(4) 1_565 .
O7 Cd2 N12 C101 83.4(2) . .
O6 Cd2 N12 C101 -43.7(2) 8_475 .
O2 Cd2 N12 C101 -136.9(2) . .
O1 Cd2 N12 C101 169.19(19) . .
N22 Cd2 N12 C102 134.6(3) 1_565 .
O7 Cd2 N12 C102 -97.7(3) . .
O6 Cd2 N12 C102 135.3(3) 8_475 .
O2 Cd2 N12 C102 42.0(3) . .
O1 Cd2 N12 C102 -11.9(3) . .
N22 C201 N21 C203 -0.6(3) . .
N22 C201 N21 C15 -177.4(2) . .
C202 C203 N21 C201 0.7(4) . .
C202 C203 N21 C15 177.4(3) . .
C16 C15 N21 C201 -52.4(4) . .
C14 C15 N21 C201 127.2(3) . .
C16 C15 N21 C203 131.4(3) . .
C14 C15 N21 C203 -48.9(4) . .
N21 C201 N22 C202 0.3(3) . .
N21 C201 N22 Cd2 175.72(17) . 1_545
C203 C202 N22 C201 0.2(4) . .
C203 C202 N22 Cd2 -175.8(2) . 1_545
O2 C10 O1 Cd2 -16.2(3) . .
C1 C10 O1 Cd2 158.8(2) . .
N12 Cd2 O1 C10 93.11(16) . .
N22 Cd2 O1 C10 -79.39(16) 1_565 .
O7 Cd2 O1 C10 -178.33(17) . .
O6 Cd2 O1 C10 -19.6(2) 8_475 .
O2 Cd2 O1 C10 8.66(14) . .
O1 C10 O2 Cd2 16.6(3) . .
C1 C10 O2 Cd2 -158.4(2) . .
N12 Cd2 O2 C10 -116.55(16) . .
N22 Cd2 O2 C10 77.11(16) 1_565 .
O7 Cd2 O2 C10 -19.5(2) . .
O6 Cd2 O2 C10 155.06(16) 8_475 .
O1 Cd2 O2 C10 -8.77(15) . .
O4 C50 O3 Cd1 -9.2(3) . 5_787
C5 C50 O3 Cd1 168.91(18) . 5_787
O3 C50 O4 Cd1 8.1(2) . 5_787
C5 C50 O4 Cd1 -169.9(2) . 5_787
O6 C30 O5 Cd1 112.9(2) . .
C3 C30 O5 Cd1 -70.6(3) . .
O5 Cd1 O5 C30 127.1(2) 2_757 .
O3 Cd1 O5 C30 -115.7(2) 6_586 .
O3 Cd1 O5 C30 -24.6(2) 5_787 .
O4 Cd1 O5 C30 -128.9(2) 6_586 .
O4 Cd1 O5 C30 27.9(2) 5_787 .
C50 Cd1 O5 C30 -126.8(2) 6_586 .
C50 Cd1 O5 C30 1.9(2) 5_787 .
O5 C30 O6 Cd2 18.3(3) . 8_576
C3 C30 O6 Cd2 -158.24(17) . 8_576
