#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:13:12 +0300 (Fri, 06 May 2016) $
#$Revision: 182682 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038897.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_7038897
loop_
_publ_author_name
'Wang, Huarui'
'Huang, Chao'
'Han, Yanbing'
'Shao, Zhichao'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Central-metal exchange, improved catalytic activity, photoluminescence
 properties of a new family of d(10) coordination polymers based on the
 5,5'-(1H-2,3,5-triazole-1,4-diyl)diisophthalic acid ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7776
_journal_page_last               7785
_journal_paper_doi               10.1039/c6dt00726k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C43 H39 Cd3 N9 O18'
_chemical_formula_sum            'C43 H39 Cd3 N9 O18'
_chemical_formula_weight         1307.03
_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
_audit_update_record
;
2016-03-25 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.944(4)
_cell_length_b                   23.156(5)
_cell_length_c                   14.411(3)
_cell_measurement_reflns_used    7823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0652
_cell_measurement_theta_min      1.6024
_cell_volume                     5073(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17262
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+30.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                4178
_reflns_number_total             4682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00726k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038896--7038900.cif.
;
_cod_original_cell_volume        5073.0(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7038897
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 0.442515(16) 1.153136(13) 0.99642(2) 0.03393(9) Uani 1 1 d U
Cd2 Cd 0.5000 1.0000 1.0000 0.03780(13) Uani 1 2 d S
O1 O 0.3369(2) 1.10661(18) 0.9929(4) 0.0787(14) Uani 1 1 d .
O2 O 0.44901(16) 1.04981(16) 1.0922(3) 0.0471(9) Uani 1 1 d .
O3 O 0.43593(18) 0.92068(15) 1.3734(3) 0.0488(10) Uani 1 1 d .
O4 O 0.3197(3) 0.8655(2) 1.2787(4) 0.0990(19) Uani 1 1 d .
O5 O -0.37605(17) 0.95430(15) 0.5998(3) 0.0533(12) Uani 1 1 d .
O6 O -0.4112(2) 0.86246(17) 0.6015(3) 0.0522(4) Uani 1 1 d U
O7 O -0.1738(2) 0.73461(19) 0.9081(3) 0.0665(5) Uani 1 1 d U
O8 O -0.0488(2) 0.74243(16) 0.9338(3) 0.0645(13) Uani 1 1 d .
O9 O 0.4823(3) 1.2002(2) 1.1610(3) 0.0884(16) Uani 1 1 d .
N5 N 0.1642(10) 0.7142(6) 0.945(2) 0.3160(2) Uani 0.50 1 d PDU
N1 N 0.0411(2) 0.94320(17) 0.9280(3) 0.0392(4) Uani 1 1 d U
N2 N 0.0330(2) 1.0344(2) 0.8880(4) 0.0619(16) Uani 1 1 d .
H2A H 0.0477 1.0693 0.8862 0.074 Uiso 1 1 calc R
N3 N -0.0532(2) 1.0137(2) 0.8299(4) 0.0622(16) Uani 1 1 d .
N4 N 0.1649(11) 0.8225(8) 0.2971(14) 0.3160(2) Uani 1 1 d U
H4A H 0.1908 0.8573 0.3122 0.379 Uiso 1 1 calc R
H4B H 0.2077 0.7962 0.3217 0.379 Uiso 1 1 calc R
C1 C 0.3731(2) 1.0628(2) 1.0530(4) 0.0475(13) Uani 1 1 d .
C2 C 0.3199(2) 1.0245(2) 1.0730(4) 0.0425(13) Uani 1 1 d .
C3 C 0.2295(2) 1.0264(2) 1.0000(4) 0.0422(13) Uani 1 1 d .
H3 H 0.2010 1.0511 0.9367 0.051 Uiso 1 1 calc R
C4 C 0.1808(3) 0.9912(2) 1.0206(4) 0.0503(15) Uani 1 1 d .
C5 C 0.2231(3) 0.9530(2) 1.1108(4) 0.0474(4) Uani 1 1 d U
H5 H 0.1908 0.9285 1.1234 0.057 Uiso 1 1 calc R
C6 C 0.3139(3) 0.9509(2) 1.1831(4) 0.0472(4) Uani 1 1 d U
C7 C 0.3629(3) 0.9875(2) 1.1685(4) 0.0464(14) Uani 1 1 d .
H7 H 0.4239 0.9878 1.2212 0.056 Uiso 1 1 calc R
C8 C 0.3585(3) 0.9100(3) 1.2865(4) 0.0531(16) Uani 1 1 d .
C9 C 0.0849(3) 0.9934(2) 0.9429(3) 0.0396(4) Uani 1 1 d U
C10 C -0.0445(2) 0.9603(2) 0.8569(4) 0.0468(14) Uani 1 1 d .
C11 C -0.1108(3) 0.9160(2) 0.8246(4) 0.0484(15) Uani 1 1 d .
C12 C -0.1995(2) 0.9309(2) 0.7458(4) 0.0418(13) Uani 1 1 d .
H12 H -0.2162 0.9676 0.7129 0.050 Uiso 1 1 calc R
C13 C -0.2622(2) 0.8892(2) 0.7185(4) 0.0419(13) Uani 1 1 d .
C14 C -0.2371(3) 0.8348(2) 0.7677(5) 0.0535(17) Uani 1 1 d .
H14 H -0.2800 0.8077 0.7486 0.064 Uiso 1 1 calc R
C15 C -0.1496(3) 0.8201(2) 0.8446(4) 0.0457(14) Uani 1 1 d .
C16 C -0.0870(3) 0.8613(2) 0.8702(4) 0.0514(16) Uani 1 1 d .
H16 H -0.0277 0.8517 0.9193 0.062 Uiso 1 1 calc R
C17 C -0.3584(3) 0.9033(2) 0.6321(4) 0.0504(4) Uani 1 1 d U
C18 C -0.1232(3) 0.7612(2) 0.8966(4) 0.0516(16) Uani 1 1 d .
C19 C 0.5000 1.1758(4) 1.2500 0.074(3) Uani 1 2 d S
H19 H 0.5000 1.1356 1.2500 0.088 Uiso 1 2 calc SR
C20 C 0.1132(14) 0.8180(10) 0.1853(18) 0.3160(2) Uani 1 1 d U
H20A H 0.0780 0.8523 0.1526 0.474 Uiso 1 1 calc R
H20B H 0.0755 0.7851 0.1635 0.474 Uiso 1 1 calc R
H20C H 0.1478 0.8134 0.1572 0.474 Uiso 1 1 calc R
C21 C 0.1415(13) 0.8175(10) 0.3691(18) 0.3160(2) Uani 1 1 d U
H21A H 0.0944 0.8439 0.3454 0.474 Uiso 1 1 calc R
H21B H 0.1911 0.8264 0.4467 0.474 Uiso 1 1 calc R
H21C H 0.1224 0.7787 0.3662 0.474 Uiso 1 1 calc R
C22 C 0.1922(13) 0.7672(6) 0.978(3) 0.3161(4) Uani 0.50 1 d PDU
C23 C 0.0823(11) 0.7040(10) 0.858(3) 0.3160(4) Uani 0.50 1 d PDU
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
O1 Cd1 O6 131.22(14) . 6_676
O1 Cd1 O9 89.41(19) . .
O6 Cd1 O9 82.40(16) 6_676 .
O1 Cd1 O8 133.90(14) . 3
O6 Cd1 O8 93.46(13) 6_676 3
O9 Cd1 O8 85.53(17) . 3
O1 Cd1 O3 89.37(15) . 6_575
O6 Cd1 O3 83.34(12) 6_676 6_575
O9 Cd1 O3 159.89(13) . 6_575
O8 Cd1 O3 109.45(15) 3 6_575
O1 Cd1 O7 81.52(14) . 3
O6 Cd1 O7 142.32(14) 6_676 3
O9 Cd1 O7 79.61(15) . 3
O8 Cd1 O7 52.48(15) 3 3
O3 Cd1 O7 120.01(11) 6_575 3
O1 Cd1 O4 75.48(18) . 6_575
O6 Cd1 O4 129.87(17) 6_676 6_575
O9 Cd1 O4 146.56(17) . 6_575
O8 Cd1 O4 84.10(15) 3 6_575
O3 Cd1 O4 51.53(13) 6_575 6_575
O7 Cd1 O4 68.89(14) 3 6_575
O5 Cd2 O5 180.00(16) 2_556 6_676
O5 Cd2 O2 88.09(13) 2_556 .
O5 Cd2 O2 91.91(13) 6_676 .
O5 Cd2 O2 91.91(13) 2_556 5_677
O5 Cd2 O2 88.09(13) 6_676 5_677
O2 Cd2 O2 180.000(1) . 5_677
O5 Cd2 O3 89.23(12) 2_556 2_657
O5 Cd2 O3 90.77(12) 6_676 2_657
O2 Cd2 O3 98.07(13) . 2_657
O2 Cd2 O3 81.93(13) 5_677 2_657
O5 Cd2 O3 90.77(12) 2_556 6_575
O5 Cd2 O3 89.23(12) 6_676 6_575
O2 Cd2 O3 81.93(13) . 6_575
O2 Cd2 O3 98.07(13) 5_677 6_575
O3 Cd2 O3 180.000(1) 2_657 6_575
C1 O1 Cd1 105.2(3) . .
C1 O2 Cd2 128.4(3) . .
C8 O3 Cd2 132.9(4) . 2_657
C8 O3 Cd1 96.4(3) . 6_576
Cd2 O3 Cd1 101.95(13) 2_657 6_576
C8 O4 Cd1 88.4(3) . 6_576
C17 O5 Cd2 131.2(3) . 2_556
C17 O6 Cd1 139.6(3) . 6_475
C18 O7 Cd1 85.8(3) . 3_445
C18 O8 Cd1 98.9(4) . 3_445
C19 O9 Cd1 124.6(5) . .
C23 N5 C22 120.7(16) . .
C10 N1 C9 102.1(4) . .
C9 N2 N3 108.3(4) . .
C9 N2 H2A 125.8 . .
N3 N2 H2A 125.8 . .
C10 N3 N2 104.8(4) . .
C20 N4 C21 126(2) . .
C20 N4 H4A 105.7 . .
C21 N4 H4A 105.7 . .
C20 N4 H4B 105.7 . .
C21 N4 H4B 105.7 . .
H4A N4 H4B 106.1 . .
O2 C1 O1 121.9(5) . .
O2 C1 C2 120.5(4) . .
O1 C1 C2 117.6(4) . .
C3 C2 C7 120.1(5) . .
C3 C2 C1 120.6(4) . .
C7 C2 C1 119.3(4) . .
C2 C3 C4 120.0(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.6(4) . .
C5 C4 C9 120.5(5) . .
C3 C4 C9 119.8(4) . .
C4 C5 C6 120.0(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 121.2(5) . .
C7 C6 C8 120.3(4) . .
C5 C6 C8 118.3(5) . .
C6 C7 C2 118.8(4) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
O4 C8 O3 122.2(5) . .
O4 C8 C6 118.5(4) . .
O3 C8 C6 119.1(5) . .
N2 C9 N1 111.8(4) . .
N2 C9 C4 131.3(5) . .
N1 C9 C4 116.9(4) . .
N3 C10 N1 113.0(4) . .
N3 C10 C11 130.6(4) . .
N1 C10 C11 116.5(4) . .
C16 C11 C12 120.6(4) . .
C16 C11 C10 121.3(4) . .
C12 C11 C10 118.2(4) . .
C13 C12 C11 117.8(4) . .
C13 C12 H12 121.1 . .
C11 C12 H12 121.1 . .
C12 C13 C14 120.9(4) . .
C12 C13 C17 119.4(4) . .
C14 C13 C17 119.8(4) . .
C15 C14 C13 121.1(5) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 118.1(4) . .
C14 C15 C18 120.7(4) . .
C16 C15 C18 121.2(4) . .
C11 C16 C15 121.5(4) . .
C11 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
O6 C17 O5 127.5(4) . .
O6 C17 C13 116.5(5) . .
O5 C17 C13 116.0(4) . .
O7 C18 O8 122.6(5) . .
O7 C18 C15 118.1(5) . .
O8 C18 C15 119.2(5) . .
O9 C19 O9 126.2(9) 2_657 .
O9 C19 H19 116.9 2_657 .
O9 C19 H19 116.9 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 H21A 109.5 . .
N4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.247(4) .
Cd1 O6 2.257(3) 6_676
Cd1 O9 2.291(5) .
Cd1 O8 2.301(4) 3
Cd1 O3 2.412(4) 6_575
Cd1 O7 2.586(4) 3
Cd1 O4 2.595(4) 6_575
Cd2 O5 2.161(3) 2_556
Cd2 O5 2.161(3) 6_676
Cd2 O2 2.358(4) .
Cd2 O2 2.358(4) 5_677
Cd2 O3 2.352(3) 2_657
Cd2 O3 2.352(3) 6_575
O1 C1 1.242(6) .
O2 C1 1.227(5) .
O3 C8 1.260(5) .
O3 Cd2 2.352(3) 2_657
O3 Cd1 2.412(4) 6_576
O4 C8 1.233(7) .
O4 Cd1 2.595(4) 6_576
O5 C17 1.240(6) .
O5 Cd2 2.161(3) 2_556
O6 C17 1.250(6) .
O6 Cd1 2.257(3) 6_475
O7 C18 1.232(8) .
O7 Cd1 2.586(4) 3_445
O8 C18 1.250(6) .
O8 Cd1 2.301(4) 3_445
O9 C19 1.251(6) .
N5 C23 1.306(15) .
N5 C22 1.309(15) .
N1 C10 1.361(5) .
N1 C9 1.368(6) .
N2 C9 1.251(6) .
N2 N3 1.401(6) .
N2 H2A 0.8600 .
N3 C10 1.277(7) .
N4 C20 1.30(3) .
N4 C21 1.35(3) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C1 C2 1.495(7) .
C2 C3 1.374(5) .
C2 C7 1.398(7) .
C3 C4 1.390(8) .
C3 H3 0.9300 .
C4 C5 1.368(7) .
C4 C9 1.459(6) .
C5 C6 1.380(6) .
C5 H5 0.9300 .
C6 C7 1.362(8) .
C6 C8 1.527(7) .
C7 H7 0.9300 .
C10 C11 1.466(7) .
C11 C16 1.372(7) .
C11 C12 1.400(5) .
C12 C13 1.392(6) .
C12 H12 0.9300 .
C13 C14 1.384(7) .
C13 C17 1.507(6) .
C14 C15 1.378(6) .
C14 H14 0.9300 .
C15 C16 1.390(7) .
C15 C18 1.492(7) .
C16 H16 0.9300 .
C19 O9 1.251(6) 2_657
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
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
O6 Cd1 O1 C1 -8.7(5) 6_676 .
O9 Cd1 O1 C1 -88.0(4) . .
O8 Cd1 O1 C1 -171.3(3) 3 .
O3 Cd1 O1 C1 71.9(4) 6_575 .
O7 Cd1 O1 C1 -167.6(4) 3 .
O4 Cd1 O1 C1 122.1(4) 6_575 .
O5 Cd2 O2 C1 -30.4(4) 2_556 .
O5 Cd2 O2 C1 149.6(4) 6_676 .
O2 Cd2 O2 C1 119(23) 5_677 .
O3 Cd2 O2 C1 -119.4(4) 2_657 .
O3 Cd2 O2 C1 60.6(4) 6_575 .
O1 Cd1 O9 C19 52.8(4) . .
O6 Cd1 O9 C19 -79.0(4) 6_676 .
O8 Cd1 O9 C19 -173.1(4) 3 .
O3 Cd1 O9 C19 -33.8(8) 6_575 .
O7 Cd1 O9 C19 134.3(4) 3 .
O4 Cd1 O9 C19 114.7(4) 6_575 .
C9 N2 N3 C10 0.3(7) . .
Cd2 O2 C1 O1 -83.1(6) . .
Cd2 O2 C1 C2 94.6(5) . .
Cd1 O1 C1 O2 -5.9(6) . .
Cd1 O1 C1 C2 176.3(4) . .
O2 C1 C2 C3 -157.1(5) . .
O1 C1 C2 C3 20.8(8) . .
O2 C1 C2 C7 24.3(8) . .
O1 C1 C2 C7 -157.8(5) . .
C7 C2 C3 C4 -0.3(8) . .
C1 C2 C3 C4 -178.9(5) . .
C2 C3 C4 C5 -3.0(9) . .
C2 C3 C4 C9 -180.0(5) . .
C3 C4 C5 C6 2.3(9) . .
C9 C4 C5 C6 179.2(5) . .
C4 C5 C6 C7 1.8(9) . .
C4 C5 C6 C8 176.7(5) . .
C5 C6 C7 C2 -5.1(9) . .
C8 C6 C7 C2 -179.9(5) . .
C3 C2 C7 C6 4.3(8) . .
C1 C2 C7 C6 -177.1(5) . .
Cd1 O4 C8 O3 12.2(7) 6_576 .
Cd1 O4 C8 C6 -172.7(5) 6_576 .
Cd2 O3 C8 O4 -126.1(6) 2_657 .
Cd1 O3 C8 O4 -13.3(7) 6_576 .
Cd2 O3 C8 C6 58.9(8) 2_657 .
Cd1 O3 C8 C6 171.7(5) 6_576 .
C7 C6 C8 O4 -155.4(6) . .
C5 C6 C8 O4 29.6(9) . .
C7 C6 C8 O3 19.7(9) . .
C5 C6 C8 O3 -155.3(6) . .
N3 N2 C9 N1 0.1(7) . .
N3 N2 C9 C4 -177.2(6) . .
C10 N1 C9 N2 -0.4(6) . .
C10 N1 C9 C4 177.3(5) . .
C5 C4 C9 N2 148.3(7) . .
C3 C4 C9 N2 -34.8(10) . .
C5 C4 C9 N1 -28.9(8) . .
C3 C4 C9 N1 148.1(5) . .
N2 N3 C10 N1 -0.6(7) . .
N2 N3 C10 C11 178.9(6) . .
C9 N1 C10 N3 0.7(7) . .
C9 N1 C10 C11 -179.0(5) . .
N3 C10 C11 C16 -175.3(7) . .
N1 C10 C11 C16 4.3(9) . .
N3 C10 C11 C12 4.5(10) . .
N1 C10 C11 C12 -176.0(5) . .
C16 C11 C12 C13 1.8(9) . .
C10 C11 C12 C13 -177.9(5) . .
C11 C12 C13 C14 -0.1(9) . .
C11 C12 C13 C17 -178.7(5) . .
C12 C13 C14 C15 -0.4(10) . .
C17 C13 C14 C15 178.3(6) . .
C13 C14 C15 C16 -0.9(10) . .
C13 C14 C15 C18 -179.5(6) . .
C12 C11 C16 C15 -3.3(10) . .
C10 C11 C16 C15 176.5(6) . .
C14 C15 C16 C11 2.7(10) . .
C18 C15 C16 C11 -178.6(6) . .
Cd1 O6 C17 O5 -7.3(11) 6_475 .
Cd1 O6 C17 C13 172.6(4) 6_475 .
Cd2 O5 C17 O6 10.3(10) 2_556 .
Cd2 O5 C17 C13 -169.6(4) 2_556 .
C12 C13 C17 O6 172.5(5) . .
C14 C13 C17 O6 -6.2(8) . .
C12 C13 C17 O5 -7.7(8) . .
C14 C13 C17 O5 173.7(6) . .
Cd1 O7 C18 O8 -4.8(5) 3_445 .
Cd1 O7 C18 C15 -179.7(4) 3_445 .
Cd1 O8 C18 O7 5.4(6) 3_445 .
Cd1 O8 C18 C15 -179.7(4) 3_445 .
C14 C15 C18 O7 -28.2(9) . .
C16 C15 C18 O7 153.2(6) . .
C14 C15 C18 O8 156.7(6) . .
C16 C15 C18 O8 -21.9(9) . .
Cd1 O9 C19 O9 -176.3(5) . 2_657
