#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503091.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_4503091
loop_
_publ_author_name
'Zou, Ru-Qiang'
'Zhong, Rui-Qin'
'Du, Miao'
'Pandey, Daya S.'
'Xu, Qiang'
_publ_section_title
;
 Controllable Congregating of Homochiral and Achiral Coordination
 Polymers: Cadmium(II) Pyridine-2,4,6-Tricarboxylate Species with
 Double-Helical Strand and Molecular Building Block Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              452
_journal_paper_doi               10.1021/cg0702636
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C16 H14 Cd4 N2 O18'
_chemical_formula_weight         971.89
_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                107.10(3)
_cell_angle_beta                 94.64(3)
_cell_angle_gamma                112.50(3)
_cell_formula_units_Z            2
_cell_length_a                   9.977(2)
_cell_length_b                   10.141(2)
_cell_length_c                   12.699(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      3.01
_cell_volume                     1107.0(6)
_computing_cell_refinement       'Rigaku RAXIS-RAPID'
_computing_data_collection       'Rigaku RAXIS-RAPID'
_computing_data_reduction        'Rigaku RAXIS-RAPID'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10755
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.945
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0409
_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)+(0.0467P)²+5.5640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4153
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0702636-file004.cif
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1107.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503091
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 0.93986(5) 0.24258(5) 0.71169(4) 0.02218(12) Uani 1 1 d .
Cd2 Cd 0.90056(5) 0.12467(5) 0.96796(4) 0.02577(12) Uani 1 1 d .
Cd3 Cd 0.72094(5) -0.11503(5) 0.50264(4) 0.02201(12) Uani 1 1 d .
Cd4 Cd 0.76706(5) 0.54816(5) 0.97883(4) 0.02242(12) Uani 1 1 d .
C1 C 1.0163(6) 0.5872(6) 0.7132(5) 0.0161(10) Uani 1 1 d .
C2 C 1.0622(7) 0.7115(6) 0.6770(5) 0.0203(11) Uani 1 1 d .
H2 H 1.0314 0.7886 0.7035 0.024 Uiso 1 1 calc R
C3 C 1.1545(7) 0.7184(6) 0.6009(5) 0.0195(11) Uani 1 1 d .
C4 C 1.2032(7) 0.6039(7) 0.5680(5) 0.0214(12) Uani 1 1 d .
H4 H 1.2670 0.6065 0.5184 0.026 Uiso 1 1 calc R
C5 C 1.1554(6) 0.4862(6) 0.6099(5) 0.0177(11) Uani 1 1 d .
C6 C 0.9202(7) 0.5757(7) 0.7990(5) 0.0204(12) Uani 1 1 d .
C7 C 1.1990(7) 0.8451(7) 0.5532(5) 0.0205(11) Uani 1 1 d .
C8 C 1.2023(7) 0.3573(7) 0.5779(6) 0.0253(13) Uani 1 1 d .
C9 C 0.6760(6) -0.0359(6) 1.1039(5) 0.0177(11) Uani 1 1 d .
C10 C 0.5701(7) -0.0655(6) 1.1684(5) 0.0188(11) Uani 1 1 d .
H10 H 0.5398 -0.1540 1.1858 0.023 Uiso 1 1 calc R
C11 C 0.5096(6) 0.0368(6) 1.2066(5) 0.0190(11) Uani 1 1 d .
C12 C 0.5506(7) 0.1633(6) 1.1733(5) 0.0209(12) Uani 1 1 d .
H12 H 0.5100 0.2330 1.1962 0.025 Uiso 1 1 calc R
C13 C 0.6525(6) 0.1833(6) 1.1058(5) 0.0170(11) Uani 1 1 d .
C14 C 0.7562(7) -0.1361(7) 1.0687(5) 0.0213(12) Uani 1 1 d .
C15 C 0.3989(7) 0.0078(7) 1.2814(5) 0.0220(12) Uani 1 1 d .
C16 C 0.7009(7) 0.3179(6) 1.0646(5) 0.0191(11) Uani 1 1 d .
N1 N 1.0602(6) 0.4755(5) 0.6802(4) 0.0175(9) Uani 1 1 d .
N2 N 0.7175(5) 0.0867(5) 1.0720(4) 0.0176(9) Uani 1 1 d .
O1 O 0.8583(5) 0.4490(5) 0.8108(4) 0.0260(9) Uani 1 1 d .
O2 O 0.9104(5) 0.6952(5) 0.8583(4) 0.0245(9) Uani 1 1 d .
O3 O 1.1892(6) 0.9647(5) 0.6062(4) 0.0306(10) Uani 1 1 d .
O4 O 1.2384(5) 0.8196(5) 0.4597(4) 0.0286(10) Uani 1 1 d .
O5 O 1.2971(6) 0.3642(6) 0.5188(5) 0.0377(12) Uani 1 1 d .
O6 O 1.1442(6) 0.2493(5) 0.6108(5) 0.0381(12) Uani 1 1 d .
O7 O 0.8770(5) -0.0775(5) 1.0402(4) 0.0270(9) Uani 1 1 d .
O8 O 0.6977(5) -0.2671(5) 1.0711(4) 0.0312(11) Uani 1 1 d .
O9 O 0.2913(6) -0.1201(5) 1.2438(4) 0.0343(11) Uani 1 1 d .
O10 O 0.4287(6) 0.1148(5) 1.3718(4) 0.0314(10) Uani 1 1 d .
O11 O 0.6354(6) 0.4024(6) 1.0842(5) 0.0374(12) Uani 1 1 d .
O12 O 0.8030(6) 0.3356(5) 1.0133(4) 0.0334(11) Uani 1 1 d .
O13 O 0.9128(5) 0.0030(5) 0.6500(4) 0.0241(9) Uani 1 1 d .
H13 H 0.9621 -0.0336 0.6776 0.029 Uiso 1 1 d R
O14 O 1.0165(5) 0.3038(5) 0.8993(3) 0.0231(9) Uani 1 1 d .
H14A H 0.9695 0.3540 0.9197 0.028 Uiso 1 1 d R
O1W O 0.8179(6) -0.0895(5) 0.8113(4) 0.0332(11) Uani 1 1 d .
H1WA H 0.8471 -0.0679 0.7575 0.040 Uiso 1 1 d R
H1WB H 0.8401 -0.1558 0.8207 0.040 Uiso 1 1 d R
O2W O 0.4886(7) -0.2241(7) 0.3863(5) 0.0489(14) Uani 1 1 d .
H2WA H 0.4213 -0.2032 0.4067 0.059 Uiso 1 1 d R
H2WB H 0.4692 -0.2678 0.3178 0.059 Uiso 1 1 d R
O3W O 0.5547(6) 0.4487(7) 0.8429(5) 0.0457(13) Uani 1 1 d .
H3WA H 0.5256 0.4969 0.8126 0.055 Uiso 1 1 d R
H3WB H 0.5125 0.3569 0.8062 0.055 Uiso 1 1 d R
O4W O 0.5830(10) 0.5853(8) 0.6870(7) 0.076(2) Uani 1 1 d .
H4WA H 0.6179 0.5519 0.6341 0.091 Uiso 1 1 d R
H4WB H 0.6502 0.6800 0.7276 0.091 Uiso 1 1 d R
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
O13 Cd1 O14 99.87(16) . .
O13 Cd1 O9 80.05(17) . 2_657
O14 Cd1 O9 80.35(18) . 2_657
O13 Cd1 N1 140.35(16) . .
O14 Cd1 N1 104.38(16) . .
O9 Cd1 N1 134.45(17) 2_657 .
O13 Cd1 O4 88.52(16) . 2_766
O14 Cd1 O4 154.74(16) . 2_766
O9 Cd1 O4 77.69(17) 2_657 2_766
N1 Cd1 O4 82.75(16) . 2_766
O13 Cd1 O6 75.38(16) . .
O14 Cd1 O6 111.75(18) . .
O9 Cd1 O6 154.07(16) 2_657 .
N1 Cd1 O6 66.70(15) . .
O4 Cd1 O6 93.39(17) 2_766 .
O13 Cd1 O1 152.37(15) . .
O14 Cd1 O1 73.57(15) . .
O9 Cd1 O1 72.42(15) 2_657 .
N1 Cd1 O1 66.10(15) . .
O4 Cd1 O1 87.94(16) 2_766 .
O6 Cd1 O1 132.19(14) . .
O14 Cd2 O1W 101.43(16) . .
O14 Cd2 N2 134.31(16) . .
O1W Cd2 N2 106.66(18) . .
O14 Cd2 O7 154.73(16) . .
O1W Cd2 O7 75.39(16) . .
N2 Cd2 O7 68.90(16) . .
O14 Cd2 O7 84.09(15) . 2_757
O1W Cd2 O7 78.47(17) . 2_757
N2 Cd2 O7 136.14(16) . 2_757
O7 Cd2 O7 70.67(18) . 2_757
O14 Cd2 O2 82.90(15) . 2_767
O1W Cd2 O2 149.58(16) . 2_767
N2 Cd2 O2 90.15(16) . 2_767
O7 Cd2 O2 87.91(15) . 2_767
O7 Cd2 O2 71.99(15) 2_757 2_767
O14 Cd2 O12 68.61(15) . .
O1W Cd2 O12 127.58(17) . .
N2 Cd2 O12 65.71(15) . .
O7 Cd2 O12 133.40(15) . .
O7 Cd2 O12 144.56(16) 2_757 .
O2 Cd2 O12 82.27(16) 2_767 .
O13 Cd3 O10 87.44(17) . 2_657
O13 Cd3 O2W 164.93(19) . .
O10 Cd3 O2W 77.7(2) 2_657 .
O13 Cd3 O3 99.38(17) . 2_766
O10 Cd3 O3 133.80(17) 2_657 2_766
O2W Cd3 O3 89.3(2) . 2_766
O13 Cd3 O5 94.21(18) . 2_756
O10 Cd3 O5 94.65(17) 2_657 2_756
O2W Cd3 O5 89.6(2) . 2_756
O3 Cd3 O5 129.80(16) 2_766 2_756
O13 Cd3 O6 90.96(18) . 2_756
O10 Cd3 O6 147.30(16) 2_657 2_756
O2W Cd3 O6 102.9(2) . 2_756
O3 Cd3 O6 78.66(15) 2_766 2_756
O5 Cd3 O6 52.88(16) 2_756 2_756
O14 Cd4 O8 84.40(17) 2_767 1_565
O14 Cd4 O3W 165.82(19) 2_767 .
O8 Cd4 O3W 87.7(2) 1_565 .
O14 Cd4 O11 100.88(18) 2_767 .
O8 Cd4 O11 87.59(17) 1_565 .
O3W Cd4 O11 90.5(2) . .
O14 Cd4 O12 85.22(17) 2_767 .
O8 Cd4 O12 136.97(16) 1_565 .
O3W Cd4 O12 108.5(2) . .
O11 Cd4 O12 53.82(15) . .
O14 Cd4 O1 99.21(16) 2_767 .
O8 Cd4 O1 144.77(15) 1_565 .
O3W Cd4 O1 80.65(18) . .
O11 Cd4 O1 125.35(16) . .
O12 Cd4 O1 78.16(15) . .
O14 Cd4 O2 80.05(15) 2_767 .
O8 Cd4 O2 94.96(15) 1_565 .
O3W Cd4 O2 88.96(19) . .
O11 Cd4 O2 177.37(15) . .
O12 Cd4 O2 124.00(14) . .
O1 Cd4 O2 52.02(13) . .
O14 Cd4 C16 94.37(16) 2_767 .
O8 Cd4 C16 113.19(17) 1_565 .
O3W Cd4 C16 99.6(2) . .
O11 Cd4 C16 27.00(17) . .
O12 Cd4 C16 26.86(17) . .
O1 Cd4 C16 101.53(16) . .
O2 Cd4 C16 150.75(16) . .
N1 C1 C2 123.0(5) . .
N1 C1 C6 115.4(5) . .
C2 C1 C6 121.5(5) . .
C3 C2 C1 119.0(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 118.3(5) . .
C2 C3 C7 121.0(5) . .
C4 C3 C7 120.7(5) . .
C5 C4 C3 119.2(5) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 122.6(5) . .
N1 C5 C8 114.8(5) . .
C4 C5 C8 122.6(5) . .
O1 C6 O2 123.4(5) . .
O1 C6 C1 117.9(5) . .
O2 C6 C1 118.6(5) . .
O3 C7 O4 124.7(5) . .
O3 C7 C3 117.9(5) . .
O4 C7 C3 117.3(5) . .
O6 C8 O5 123.1(6) . .
O6 C8 C5 118.5(6) . .
O5 C8 C5 118.4(5) . .
N2 C9 C10 122.0(5) . .
N2 C9 C14 115.9(5) . .
C10 C9 C14 122.1(5) . .
C9 C10 C11 119.7(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 118.7(5) . .
C10 C11 C15 119.7(5) . .
C12 C11 C15 121.6(5) . .
C13 C12 C11 118.6(5) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
N2 C13 C12 123.0(5) . .
N2 C13 C16 115.4(5) . .
C12 C13 C16 121.5(5) . .
O8 C14 O7 126.4(5) . .
O8 C14 C9 117.3(5) . .
O7 C14 C9 116.3(5) . .
O10 C15 O9 129.2(6) . .
O10 C15 C11 115.5(5) . .
O9 C15 C11 115.3(5) . .
O11 C16 O12 124.3(5) . .
O11 C16 C13 118.3(5) . .
O12 C16 C13 117.4(5) . .
O11 C16 Cd4 60.2(3) . .
O12 C16 Cd4 64.2(3) . .
C13 C16 Cd4 175.6(4) . .
C1 N1 C5 117.8(5) . .
C1 N1 Cd1 121.2(4) . .
C5 N1 Cd1 119.8(3) . .
C9 N2 C13 117.8(5) . .
C9 N2 Cd2 118.1(4) . .
C13 N2 Cd2 124.1(4) . .
C6 O1 Cd4 94.7(3) . .
C6 O1 Cd1 116.8(4) . .
Cd4 O1 Cd1 143.81(18) . .
C6 O2 Cd2 120.6(4) . 2_767
C6 O2 Cd4 89.6(3) . .
Cd2 O2 Cd4 88.23(14) 2_767 .
C7 O3 Cd3 102.0(4) . 2_766
C7 O4 Cd1 118.5(4) . 2_766
C8 O5 Cd3 94.5(4) . 2_756
C8 O6 Cd1 118.6(4) . .
C8 O6 Cd3 89.3(4) . 2_756
Cd1 O6 Cd3 150.3(2) . 2_756
C14 O7 Cd2 115.5(4) . .
C14 O7 Cd2 135.2(4) . 2_757
Cd2 O7 Cd2 109.33(18) . 2_757
C14 O8 Cd4 121.7(4) . 1_545
C15 O9 Cd1 137.2(4) . 2_657
C15 O10 Cd3 124.5(4) . 2_657
C16 O11 Cd4 92.8(4) . .
C16 O12 Cd4 88.9(4) . .
C16 O12 Cd2 117.1(4) . .
Cd4 O12 Cd2 152.2(2) . .
Cd3 O13 Cd1 104.23(17) . .
Cd3 O13 H13 128.5 . .
Cd1 O13 H13 127.2 . .
Cd2 O14 Cd4 105.09(17) . 2_767
Cd2 O14 Cd1 115.51(19) . .
Cd4 O14 Cd1 133.8(2) 2_767 .
Cd2 O14 H14A 96.1 . .
Cd4 O14 H14A 100.5 2_767 .
Cd1 O14 H14A 96.4 . .
Cd2 O1W H1WA 110.3 . .
Cd2 O1W H1WB 113.3 . .
H1WA O1W H1WB 111.1 . .
Cd3 O2W H2WA 121.6 . .
Cd3 O2W H2WB 125.2 . .
H2WA O2W H2WB 111.3 . .
Cd4 O3W H3WA 125.8 . .
Cd4 O3W H3WB 121.1 . .
H3WA O3W H3WB 110.9 . .
H4WA O4W H4WB 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.221(4) .
Cd1 O14 2.263(4) .
Cd1 O9 2.369(5) 2_657
Cd1 N1 2.376(5) .
Cd1 O4 2.451(5) 2_766
Cd1 O6 2.484(5) .
Cd1 O1 2.559(4) .
Cd2 O14 2.210(4) .
Cd2 O1W 2.275(5) .
Cd2 N2 2.320(5) .
Cd2 O7 2.423(4) .
Cd2 O7 2.447(5) 2_757
Cd2 O2 2.466(5) 2_767
Cd2 O12 2.610(5) .
Cd3 O13 2.224(5) .
Cd3 O10 2.271(5) 2_657
Cd3 O2W 2.303(6) .
Cd3 O3 2.330(5) 2_766
Cd3 O5 2.394(5) 2_756
Cd3 O6 2.510(5) 2_756
Cd4 O14 2.219(5) 2_767
Cd4 O8 2.279(4) 1_565
Cd4 O3W 2.288(6) .
Cd4 O11 2.380(5) .
Cd4 O12 2.467(4) .
Cd4 O1 2.480(4) .
Cd4 O2 2.583(4) .
Cd4 C16 2.739(5) .
C1 N1 1.334(7) .
C1 C2 1.394(8) .
C1 C6 1.510(8) .
C2 C3 1.386(8) .
C2 H2 0.9300 .
C3 C4 1.392(8) .
C3 C7 1.510(8) .
C4 C5 1.383(8) .
C4 H4 0.9300 .
C5 N1 1.352(7) .
C5 C8 1.509(8) .
C6 O1 1.255(7) .
C6 O2 1.269(7) .
C7 O3 1.247(7) .
C7 O4 1.266(8) .
C8 O6 1.238(8) .
C8 O5 1.248(8) .
C9 N2 1.346(7) .
C9 C10 1.385(8) .
C9 C14 1.511(7) .
C10 C11 1.381(8) .
C10 H10 0.9300 .
C11 C12 1.391(8) .
C11 C15 1.515(8) .
C12 C13 1.376(8) .
C12 H12 0.9300 .
C13 N2 1.359(7) .
C13 C16 1.526(8) .
C14 O8 1.240(7) .
C14 O7 1.259(8) .
C15 O10 1.245(8) .
C15 O9 1.245(8) .
C16 O11 1.245(7) .
C16 O12 1.238(8) .
O2 Cd2 2.466(5) 2_767
O3 Cd3 2.330(5) 2_766
O4 Cd1 2.451(5) 2_766
O5 Cd3 2.394(5) 2_756
O6 Cd3 2.510(5) 2_756
O7 Cd2 2.447(5) 2_757
O8 Cd4 2.279(4) 1_545
O9 Cd1 2.369(5) 2_657
O10 Cd3 2.271(5) 2_657
O13 H13 0.8319 .
O14 Cd4 2.219(5) 2_767
O14 H14A 0.8199 .
O1W H1WA 0.8198 .
O1W H1WB 0.8196 .
O2W H2WA 0.8179 .
O2W H2WB 0.8182 .
O3W H3WA 0.8196 .
O3W H3WB 0.8213 .
O4W H4WA 0.8243 .
O4W H4WB 0.8938 .
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
N1 C1 C2 C3 1.7(9) . .
C6 C1 C2 C3 177.8(5) . .
C1 C2 C3 C4 -3.0(9) . .
C1 C2 C3 C7 175.9(5) . .
C2 C3 C4 C5 1.5(9) . .
C7 C3 C4 C5 -177.4(5) . .
C3 C4 C5 N1 1.5(9) . .
C3 C4 C5 C8 179.7(5) . .
N1 C1 C6 O1 -17.9(8) . .
C2 C1 C6 O1 165.7(6) . .
N1 C1 C6 O2 159.6(5) . .
C2 C1 C6 O2 -16.8(8) . .
C2 C3 C7 O3 20.8(9) . .
C4 C3 C7 O3 -160.3(6) . .
C2 C3 C7 O4 -156.6(6) . .
C4 C3 C7 O4 22.3(8) . .
N1 C5 C8 O6 4.8(9) . .
C4 C5 C8 O6 -173.5(6) . .
N1 C5 C8 O5 -175.7(6) . .
C4 C5 C8 O5 6.0(9) . .
N2 C9 C10 C11 -3.4(9) . .
C14 C9 C10 C11 174.4(5) . .
C9 C10 C11 C12 3.8(9) . .
C9 C10 C11 C15 -177.3(5) . .
C10 C11 C12 C13 -1.5(9) . .
C15 C11 C12 C13 179.6(6) . .
C11 C12 C13 N2 -1.4(9) . .
C11 C12 C13 C16 179.0(5) . .
N2 C9 C14 O8 -162.4(6) . .
C10 C9 C14 O8 19.7(9) . .
N2 C9 C14 O7 17.9(8) . .
C10 C9 C14 O7 -160.0(6) . .
C10 C11 C15 O10 126.8(6) . .
C12 C11 C15 O10 -54.3(8) . .
C10 C11 C15 O9 -52.8(8) . .
C12 C11 C15 O9 126.1(6) . .
N2 C13 C16 O11 173.6(6) . .
C12 C13 C16 O11 -6.9(9) . .
N2 C13 C16 O12 -6.2(8) . .
C12 C13 C16 O12 173.3(6) . .
N2 C13 C16 Cd4 104(5) . .
C12 C13 C16 Cd4 -76(5) . .
O14 Cd4 C16 O11 105.5(4) 2_767 .
O8 Cd4 C16 O11 19.7(5) 1_565 .
O3W Cd4 C16 O11 -71.9(4) . .
O12 Cd4 C16 O11 175.8(6) . .
O1 Cd4 C16 O11 -154.2(4) . .
O2 Cd4 C16 O11 -177.1(4) . .
O14 Cd4 C16 O12 -70.4(4) 2_767 .
O8 Cd4 C16 O12 -156.1(4) 1_565 .
O3W Cd4 C16 O12 112.3(4) . .
O11 Cd4 C16 O12 -175.8(6) . .
O1 Cd4 C16 O12 30.0(4) . .
O2 Cd4 C16 O12 7.0(6) . .
O14 Cd4 C16 C13 177(5) 2_767 .
O8 Cd4 C16 C13 91(5) 1_565 .
O3W Cd4 C16 C13 0(5) . .
O11 Cd4 C16 C13 71(5) . .
O12 Cd4 C16 C13 -113(5) . .
O1 Cd4 C16 C13 -83(5) . .
O2 Cd4 C16 C13 -106(5) . .
C2 C1 N1 C5 1.2(8) . .
C6 C1 N1 C5 -175.2(5) . .
C2 C1 N1 Cd1 -166.6(4) . .
C6 C1 N1 Cd1 17.1(6) . .
C4 C5 N1 C1 -2.8(8) . .
C8 C5 N1 C1 178.9(5) . .
C4 C5 N1 Cd1 165.2(5) . .
C8 C5 N1 Cd1 -13.2(6) . .
O13 Cd1 N1 C1 160.8(4) . .
O14 Cd1 N1 C1 -73.3(4) . .
O9 Cd1 N1 C1 17.2(5) 2_657 .
O4 Cd1 N1 C1 82.0(4) 2_766 .
O6 Cd1 N1 C1 178.9(5) . .
O1 Cd1 N1 C1 -9.0(4) . .
O13 Cd1 N1 C5 -6.7(6) . .
O14 Cd1 N1 C5 119.2(4) . .
O9 Cd1 N1 C5 -150.3(4) 2_657 .
O4 Cd1 N1 C5 -85.5(4) 2_766 .
O6 Cd1 N1 C5 11.4(4) . .
O1 Cd1 N1 C5 -176.5(5) . .
C10 C9 N2 C13 0.5(8) . .
C14 C9 N2 C13 -177.4(5) . .
C10 C9 N2 Cd2 178.5(4) . .
C14 C9 N2 Cd2 0.6(7) . .
C12 C13 N2 C9 2.0(8) . .
C16 C13 N2 C9 -178.5(5) . .
C12 C13 N2 Cd2 -175.9(4) . .
C16 C13 N2 Cd2 3.6(7) . .
O14 Cd2 N2 C9 -177.4(4) . .
O1W Cd2 N2 C9 57.1(4) . .
O7 Cd2 N2 C9 -9.5(4) . .
O7 Cd2 N2 C9 -33.5(5) 2_757 .
O2 Cd2 N2 C9 -97.2(4) 2_767 .
O12 Cd2 N2 C9 -178.6(5) . .
O14 Cd2 N2 C13 0.5(5) . .
O1W Cd2 N2 C13 -125.0(4) . .
O7 Cd2 N2 C13 168.4(5) . .
O7 Cd2 N2 C13 144.4(4) 2_757 .
O2 Cd2 N2 C13 80.7(4) 2_767 .
O12 Cd2 N2 C13 -0.7(4) . .
O2 C6 O1 Cd4 -5.5(6) . .
C1 C6 O1 Cd4 171.8(4) . .
O2 C6 O1 Cd1 -167.3(5) . .
C1 C6 O1 Cd1 10.1(7) . .
O14 Cd4 O1 C6 -66.7(4) 2_767 .
O8 Cd4 O1 C6 26.6(5) 1_565 .
O3W Cd4 O1 C6 98.9(4) . .
O11 Cd4 O1 C6 -177.2(4) . .
O12 Cd4 O1 C6 -149.8(4) . .
O2 Cd4 O1 C6 2.9(3) . .
C16 Cd4 O1 C6 -163.1(4) . .
O14 Cd4 O1 Cd1 85.0(4) 2_767 .
O8 Cd4 O1 Cd1 178.4(3) 1_565 .
O3W Cd4 O1 Cd1 -109.3(4) . .
O11 Cd4 O1 Cd1 -25.4(4) . .
O12 Cd4 O1 Cd1 1.9(3) . .
O2 Cd4 O1 Cd1 154.6(4) . .
C16 Cd4 O1 Cd1 -11.4(4) . .
O13 Cd1 O1 C6 -167.2(4) . .
O14 Cd1 O1 C6 113.1(5) . .
O9 Cd1 O1 C6 -162.1(5) 2_657 .
N1 Cd1 O1 C6 -1.4(4) . .
O4 Cd1 O1 C6 -84.3(4) 2_766 .
O6 Cd1 O1 C6 8.4(5) . .
O13 Cd1 O1 Cd4 44.8(6) . .
O14 Cd1 O1 Cd4 -35.0(3) . .
O9 Cd1 O1 Cd4 49.9(3) 2_657 .
N1 Cd1 O1 Cd4 -149.4(4) . .
O4 Cd1 O1 Cd4 127.6(4) 2_766 .
O6 Cd1 O1 Cd4 -139.7(3) . .
O1 C6 O2 Cd2 93.0(7) . 2_767
C1 C6 O2 Cd2 -84.3(6) . 2_767
O1 C6 O2 Cd4 5.3(6) . .
C1 C6 O2 Cd4 -172.0(5) . .
O14 Cd4 O2 C6 107.2(4) 2_767 .
O8 Cd4 O2 C6 -169.4(4) 1_565 .
O3W Cd4 O2 C6 -81.8(4) . .
O11 Cd4 O2 C6 -4(4) . .
O12 Cd4 O2 C6 30.0(4) . .
O1 Cd4 O2 C6 -2.8(3) . .
C16 Cd4 O2 C6 26.1(5) . .
O14 Cd4 O2 Cd2 -13.44(13) 2_767 2_767
O8 Cd4 O2 Cd2 69.97(17) 1_565 2_767
O3W Cd4 O2 Cd2 157.56(17) . 2_767
O11 Cd4 O2 Cd2 -124(4) . 2_767
O12 Cd4 O2 Cd2 -90.71(19) . 2_767
O1 Cd4 O2 Cd2 -123.5(2) . 2_767
C16 Cd4 O2 Cd2 -94.5(3) . 2_767
O4 C7 O3 Cd3 -4.8(7) . 2_766
C3 C7 O3 Cd3 178.1(4) . 2_766
O3 C7 O4 Cd1 -75.4(7) . 2_766
C3 C7 O4 Cd1 101.8(5) . 2_766
O6 C8 O5 Cd3 5.0(7) . 2_756
C5 C8 O5 Cd3 -174.4(5) . 2_756
O5 C8 O6 Cd1 -174.1(5) . .
C5 C8 O6 Cd1 5.4(8) . .
O5 C8 O6 Cd3 -4.8(7) . 2_756
C5 C8 O6 Cd3 174.7(5) . 2_756
O13 Cd1 O6 C8 159.5(6) . .
O14 Cd1 O6 C8 -105.5(5) . .
O9 Cd1 O6 C8 140.4(5) 2_657 .
N1 Cd1 O6 C8 -8.6(5) . .
O4 Cd1 O6 C8 72.0(5) 2_766 .
O1 Cd1 O6 C8 -18.3(6) . .
O13 Cd1 O6 Cd3 1.5(5) . 2_756
O14 Cd1 O6 Cd3 96.5(5) . 2_756
O9 Cd1 O6 Cd3 -17.6(8) 2_657 2_756
N1 Cd1 O6 Cd3 -166.7(6) . 2_756
O4 Cd1 O6 Cd3 -86.1(5) 2_766 2_756
O1 Cd1 O6 Cd3 -176.4(4) . 2_756
O8 C14 O7 Cd2 154.0(5) . .
C9 C14 O7 Cd2 -26.4(7) . .
O8 C14 O7 Cd2 -22.9(10) . 2_757
C9 C14 O7 Cd2 156.7(4) . 2_757
O14 Cd2 O7 C14 179.1(4) . .
O1W Cd2 O7 C14 -95.1(5) . .
N2 Cd2 O7 C14 19.7(4) . .
O7 Cd2 O7 C14 -177.7(5) 2_757 .
O2 Cd2 O7 C14 110.6(4) 2_767 .
O12 Cd2 O7 C14 33.3(5) . .
O14 Cd2 O7 Cd2 -3.2(5) . 2_757
O1W Cd2 O7 Cd2 82.7(2) . 2_757
N2 Cd2 O7 Cd2 -162.6(2) . 2_757
O7 Cd2 O7 Cd2 0.0 2_757 2_757
O2 Cd2 O7 Cd2 -71.64(19) 2_767 2_757
O12 Cd2 O7 Cd2 -148.94(19) . 2_757
O7 C14 O8 Cd4 -16.8(9) . 1_545
C9 C14 O8 Cd4 163.6(4) . 1_545
O10 C15 O9 Cd1 11.5(11) . 2_657
C11 C15 O9 Cd1 -168.9(4) . 2_657
O9 C15 O10 Cd3 -4.7(10) . 2_657
C11 C15 O10 Cd3 175.7(4) . 2_657
O12 C16 O11 Cd4 4.5(7) . .
C13 C16 O11 Cd4 -175.2(5) . .
O14 Cd4 O11 C16 -78.1(4) 2_767 .
O8 Cd4 O11 C16 -161.9(4) 1_565 .
O3W Cd4 O11 C16 110.4(4) . .
O12 Cd4 O11 C16 -2.3(4) . .
O1 Cd4 O11 C16 31.5(5) . .
O2 Cd4 O11 C16 32(4) . .
O11 C16 O12 Cd4 -4.4(7) . .
C13 C16 O12 Cd4 175.4(5) . .
O11 C16 O12 Cd2 -174.1(5) . .
C13 C16 O12 Cd2 5.6(7) . .
Cd4 C16 O12 Cd2 -169.8(4) . .
O14 Cd4 O12 C16 109.5(4) 2_767 .
O8 Cd4 O12 C16 33.0(5) 1_565 .
O3W Cd4 O12 C16 -74.2(4) . .
O11 Cd4 O12 C16 2.3(4) . .
O1 Cd4 O12 C16 -150.0(4) . .
O2 Cd4 O12 C16 -175.9(3) . .
O14 Cd4 O12 Cd2 -90.3(5) 2_767 .
O8 Cd4 O12 Cd2 -166.8(4) 1_565 .
O3W Cd4 O12 Cd2 86.0(5) . .
O11 Cd4 O12 Cd2 162.5(6) . .
O1 Cd4 O12 Cd2 10.2(5) . .
O2 Cd4 O12 Cd2 -15.7(6) . .
C16 Cd4 O12 Cd2 160.2(8) . .
O14 Cd2 O12 C16 178.0(5) . .
O1W Cd2 O12 C16 89.9(5) . .
N2 Cd2 O12 C16 -2.9(4) . .
O7 Cd2 O12 C16 -16.9(6) . .
O7 Cd2 O12 C16 -139.8(4) 2_757 .
O2 Cd2 O12 C16 -96.6(5) 2_767 .
O14 Cd2 O12 Cd4 20.5(5) . .
O1W Cd2 O12 Cd4 -67.7(6) . .
N2 Cd2 O12 Cd4 -160.5(6) . .
O7 Cd2 O12 Cd4 -174.5(4) . .
O7 Cd2 O12 Cd4 62.6(6) 2_757 .
O2 Cd2 O12 Cd4 105.8(5) 2_767 .
O10 Cd3 O13 Cd1 -76.92(19) 2_657 .
O2W Cd3 O13 Cd1 -67.1(8) . .
O3 Cd3 O13 Cd1 57.10(19) 2_766 .
O5 Cd3 O13 Cd1 -171.40(18) 2_756 .
O6 Cd3 O13 Cd1 135.76(18) 2_756 .
O14 Cd1 O13 Cd3 145.98(17) . .
O9 Cd1 O13 Cd3 67.70(19) 2_657 .
N1 Cd1 O13 Cd3 -86.8(3) . .
O4 Cd1 O13 Cd3 -10.05(18) 2_766 .
O6 Cd1 O13 Cd3 -103.9(2) . .
O1 Cd1 O13 Cd3 72.6(4) . .
O1W Cd2 O14 Cd4 -133.26(18) . 2_767
N2 Cd2 O14 Cd4 99.4(2) . 2_767
O7 Cd2 O14 Cd4 -53.3(4) . 2_767
O7 Cd2 O14 Cd4 -56.31(18) 2_757 2_767
O2 Cd2 O14 Cd4 16.21(16) 2_767 2_767
O12 Cd2 O14 Cd4 100.7(2) . 2_767
O1W Cd2 O14 Cd1 24.0(2) . .
N2 Cd2 O14 Cd1 -103.3(2) . .
O7 Cd2 O14 Cd1 104.0(4) . .
O7 Cd2 O14 Cd1 101.0(2) 2_757 .
O2 Cd2 O14 Cd1 173.5(2) 2_767 .
O12 Cd2 O14 Cd1 -102.0(2) . .
O13 Cd1 O14 Cd2 -41.1(2) . .
O9 Cd1 O14 Cd2 37.0(2) 2_657 .
N1 Cd1 O14 Cd2 170.57(19) . .
O4 Cd1 O14 Cd2 66.8(4) 2_766 .
O6 Cd1 O14 Cd2 -119.2(2) . .
O1 Cd1 O14 Cd2 111.3(2) . .
O13 Cd1 O14 Cd4 107.9(3) . 2_767
O9 Cd1 O14 Cd4 -174.1(3) 2_657 2_767
N1 Cd1 O14 Cd4 -40.5(3) . 2_767
O4 Cd1 O14 Cd4 -144.3(3) 2_766 2_767
O6 Cd1 O14 Cd4 29.8(3) . 2_767
O1 Cd1 O14 Cd4 -99.7(3) . 2_767
