#------------------------------------------------------------------------------
#$Date: 2023-03-24 12:35:21 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106989.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_8106989
loop_
_publ_author_name
'Miao, Shao-Bin'
_publ_section_title
;
 Crystal structure of poly[diaquabis(μ4-benzene-1,3,5-tricarboxylato-\kO
 1,\kO 2:\kO 3,\kO 4:\kO 5:\kO
 6)-bis(μ2-4,4′-benzene-1,3-diylbis(4H-1,2,4-triazole-κ2
 N:N′)tricadmium(II)] tetrahydrate, C38H34Cd3N12O18
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              729
_journal_page_last               731
_journal_paper_doi               10.1515/ncrs-2015-0250
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C38 H34 Cd3 N12 O18'
_chemical_formula_weight         1283.99
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.076(3)
_cell_length_b                   7.5997(7)
_cell_length_c                   18.5480(18)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     4371.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14684
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.6725
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0314
_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)+(0.1000P)²+0.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                3604
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0250_suppl.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        4371.3(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8106989
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 0.0000 1.56239(5) 0.2500 0.02673(15) Uani 1 2 d S . .
Cd2 Cd 0.235745(8) 0.86597(4) 0.631420(15) 0.02954(15) Uani 1 1 d . . .
N1 N 0.30191(10) 0.7421(5) 0.67996(19) 0.0325(7) Uani 1 1 d . . .
N2 N 0.32379(10) 0.7680(5) 0.63483(19) 0.0338(7) Uani 1 1 d . . .
N3 N 0.36648(10) 0.6294(4) 0.74860(19) 0.0270(7) Uani 1 1 d . . .
N4 N 0.46886(10) 0.2279(5) 1.1350(2) 0.0357(8) Uani 1 1 d . . .
N5 N 0.43203(14) 0.3206(7) 1.1170(3) 0.0660(14) Uani 1 1 d . . .
N6 N 0.44427(10) 0.3334(4) 1.01125(19) 0.0335(7) Uani 1 1 d . . .
O1 O 0.17900(10) 1.0585(5) 0.53503(18) 0.0458(8) Uani 1 1 d . . .
O2 O 0.23639(9) 1.0048(4) 0.51923(16) 0.0375(6) Uani 1 1 d . . .
O3 O 0.24296(10) 1.3952(5) 0.27649(19) 0.0462(8) Uani 1 1 d . . .
O4 O 0.19442(9) 1.2142(4) 0.18667(17) 0.0412(7) Uani 1 1 d . . .
O5 O 0.05421(10) 1.3625(4) 0.3177(2) 0.0426(8) Uani 1 1 d . . .
O6 O 0.06224(9) 1.5266(4) 0.22837(17) 0.0386(7) Uani 1 1 d . . .
O7 O 0.20817(11) 0.6277(4) 0.5354(2) 0.0473(8) Uani 1 1 d . . .
H1W H 0.1829 0.6353 0.5278 0.071 Uiso 1 1 d R . .
H2W H 0.2096 0.6511 0.4931 0.071 Uiso 1 1 d R . .
O8 O 0.1543(2) 0.3899(8) 0.5878(3) 0.119(2) Uani 1 1 d . . .
H3W H 0.1558 0.2893 0.5717 0.178 Uiso 1 1 d R . .
H4W H 0.1288 0.4230 0.5655 0.178 Uiso 1 1 d R . .
O9 O 0.0589(2) 0.5706(8) 0.0696(3) 0.116(2) Uani 1 1 d . . .
H5W H 0.0745 0.5435 0.1180 0.174 Uiso 1 1 d R . .
H6W H 0.0606 0.4967 0.0383 0.174 Uiso 1 1 d R . .
C1 C 0.18096(12) 1.1791(5) 0.4177(2) 0.0296(8) Uani 1 1 d . . .
C2 C 0.20309(12) 1.2039(5) 0.3729(2) 0.0288(8) Uani 1 1 d . . .
H2 H 0.2309 1.1597 0.3929 0.035 Uiso 1 1 calc R . .
C3 C 0.18477(11) 1.2925(5) 0.2992(2) 0.0264(7) Uani 1 1 d . . .
C4 C 0.14326(12) 1.3597(5) 0.2687(2) 0.0288(8) Uani 1 1 d . . .
H4 H 0.1305 1.4175 0.2187 0.035 Uiso 1 1 calc R . .
C5 C 0.12064(12) 1.3399(5) 0.3137(2) 0.0278(8) Uani 1 1 d . . .
C6 C 0.13883(12) 1.2486(5) 0.3865(2) 0.0290(8) Uani 1 1 d . . .
H6 H 0.1233 1.2327 0.4151 0.035 Uiso 1 1 calc R . .
C7 C 0.19986(12) 1.0760(5) 0.4954(2) 0.0326(8) Uani 1 1 d . . .
C8 C 0.20928(11) 1.3049(5) 0.2509(2) 0.0285(8) Uani 1 1 d . . .
C9 C 0.07616(12) 1.4150(5) 0.2841(2) 0.0305(8) Uani 1 1 d . . .
C10 C 0.40367(11) 0.5356(5) 0.8079(2) 0.0276(8) Uani 1 1 d . . .
C11 C 0.40529(11) 0.4813(5) 0.8799(2) 0.0304(8) Uani 1 1 d . . .
H11 H 0.3829 0.5068 0.8918 0.036 Uiso 1 1 calc R . .
C12 C 0.44168(13) 0.3859(5) 0.9352(2) 0.0301(8) Uani 1 1 d . . .
C13 C 0.47492(13) 0.3440(6) 0.9181(2) 0.0344(9) Uani 1 1 d . . .
H13 H 0.4986 0.2794 0.9547 0.041 Uiso 1 1 calc R . .
C14 C 0.47182(12) 0.4020(6) 0.8435(2) 0.0374(9) Uani 1 1 d . . .
H14 H 0.4940 0.3762 0.8312 0.045 Uiso 1 1 calc R . .
C15 C 0.43692(12) 0.4954(5) 0.7886(2) 0.0329(8) Uani 1 1 d . . .
H15 H 0.4353 0.5316 0.7393 0.039 Uiso 1 1 calc R . .
C16 C 0.36220(11) 0.7005(5) 0.6780(2) 0.0307(8) Uani 1 1 d . . .
H16 H 0.3838 0.7011 0.6624 0.037 Uiso 1 1 calc R . .
C17 C 0.32791(12) 0.6588(5) 0.7476(2) 0.0319(8) Uani 1 1 d . . .
H17 H 0.3210 0.6254 0.7883 0.038 Uiso 1 1 calc R . .
C18 C 0.41742(17) 0.3780(9) 1.0425(3) 0.0685(19) Uani 1 1 d . . .
H18 H 0.3920 0.4412 1.0144 0.082 Uiso 1 1 calc R . .
C19 C 0.47526(13) 0.2379(6) 1.0706(2) 0.0399(10) Uani 1 1 d . . .
H19 H 0.4982 0.1857 1.0667 0.048 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
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
N4 Cd1 N4 112.64(19) 4_566 3_464
N4 Cd1 O5 142.47(11) 4_566 2
N4 Cd1 O5 86.63(13) 3_464 2
N4 Cd1 O5 86.63(13) 4_566 .
N4 Cd1 O5 142.47(11) 3_464 .
O5 Cd1 O5 97.10(16) 2 .
N4 Cd1 O6 88.96(10) 4_566 2
N4 Cd1 O6 98.23(11) 3_464 2
O5 Cd1 O6 55.50(10) 2 2
O5 Cd1 O6 114.67(10) . 2
N4 Cd1 O6 98.23(11) 4_566 .
N4 Cd1 O6 88.96(10) 3_464 .
O5 Cd1 O6 114.67(10) 2 .
O5 Cd1 O6 55.50(10) . .
O6 Cd1 O6 167.07(14) 2 .
N4 Cd1 C9 91.19(12) 4_566 .
N4 Cd1 C9 116.21(12) 3_464 .
O5 Cd1 C9 109.35(11) 2 .
O5 Cd1 C9 27.93(11) . .
O6 Cd1 C9 142.36(11) 2 .
O6 Cd1 C9 27.65(11) . .
N4 Cd1 C9 116.21(12) 4_566 2
N4 Cd1 C9 91.19(12) 3_464 2
O5 Cd1 C9 27.93(11) 2 2
O5 Cd1 C9 109.35(11) . 2
O6 Cd1 C9 27.65(11) 2 2
O6 Cd1 C9 142.36(11) . 2
C9 Cd1 C9 130.71(17) . 2
O4 Cd2 N1 118.17(11) 6_576 .
O4 Cd2 O2 144.54(10) 6_576 .
N1 Cd2 O2 96.13(10) . .
O4 Cd2 O3 86.05(11) 6_576 7_576
N1 Cd2 O3 96.48(12) . 7_576
O2 Cd2 O3 99.51(11) . 7_576
O4 Cd2 O7 90.66(12) 6_576 .
N1 Cd2 O7 87.96(12) . .
O2 Cd2 O7 81.31(11) . .
O3 Cd2 O7 175.36(11) 7_576 .
O4 Cd2 O1 91.02(10) 6_576 .
N1 Cd2 O1 150.75(11) . .
O2 Cd2 O1 54.77(10) . .
O3 Cd2 O1 86.74(12) 7_576 .
O7 Cd2 O1 90.05(12) . .
O4 Cd2 C7 117.83(11) 6_576 .
N1 Cd2 C7 123.49(12) . .
O2 Cd2 C7 27.38(11) . .
O3 Cd2 C7 94.12(12) 7_576 .
O7 Cd2 C7 84.52(11) . .
O1 Cd2 C7 27.40(11) . .
C17 N1 N2 108.1(3) . .
C17 N1 Cd2 134.6(3) . .
N2 N1 Cd2 117.0(2) . .
C16 N2 N1 106.1(3) . .
C16 N3 C17 105.1(3) . .
C16 N3 C10 125.8(3) . .
C17 N3 C10 129.1(3) . .
C19 N4 N5 106.9(3) . .
C19 N4 Cd1 132.3(3) . 3_536
N5 N4 Cd1 120.0(3) . 3_536
C18 N5 N4 106.8(4) . .
C19 N6 C18 104.0(3) . .
C19 N6 C12 127.9(3) . .
C18 N6 C12 127.9(3) . .
C7 O1 Cd2 89.6(2) . .
C7 O2 Cd2 94.2(2) . .
C8 O3 Cd2 128.2(3) . 7_576
C8 O4 Cd2 121.1(2) . 6_575
C9 O5 Cd1 93.5(2) . .
C9 O6 Cd1 88.4(2) . .
Cd2 O7 H1W 95.9 . .
Cd2 O7 H2W 111.0 . .
H1W O7 H2W 110.8 . .
H4W O8 H3W 109.4 . .
H4W O8 H4W 0.0 . .
H3W O8 H4W 109.4 . .
H5W O9 H5W 0.0 . .
H5W O9 H6W 111.3 . .
H5W O9 H6W 111.3 . .
C2 C1 C6 118.2(3) . .
C2 C1 C7 121.8(3) . .
C6 C1 C7 119.9(3) . .
C3 C2 C1 121.7(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 119.7(3) . .
C2 C3 C8 119.2(3) . .
C4 C3 C8 121.0(3) . .
C3 C4 C5 119.7(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.3(3) . .
C6 C5 C9 118.3(3) . .
C4 C5 C9 121.4(3) . .
C5 C6 C1 120.4(3) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
O1 C7 O2 121.3(4) . .
O1 C7 C1 119.9(4) . .
O2 C7 C1 118.7(4) . .
O1 C7 Cd2 63.0(2) . .
O2 C7 Cd2 58.38(19) . .
C1 C7 Cd2 175.5(3) . .
O3 C8 O4 124.0(3) . .
O3 C8 C3 120.6(3) . .
O4 C8 C3 115.4(3) . .
O6 C9 O5 122.2(4) . .
O6 C9 C5 119.9(4) . .
O5 C9 C5 117.9(3) . .
O6 C9 Cd1 63.9(2) . .
O5 C9 Cd1 58.6(2) . .
C5 C9 Cd1 173.0(3) . .
C11 C10 C15 121.3(3) . .
C11 C10 N3 120.1(3) . .
C15 C10 N3 118.5(3) . .
C10 C11 C12 118.3(3) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
C13 C12 C11 121.7(4) . .
C13 C12 N6 119.5(3) . .
C11 C12 N6 118.8(3) . .
C12 C13 C14 117.9(4) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C15 C14 C13 121.7(4) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C10 118.9(4) . .
C14 C15 H15 120.5 . .
C10 C15 H15 120.5 . .
N2 C16 N3 111.4(3) . .
N2 C16 H16 124.3 . .
N3 C16 H16 124.3 . .
N1 C17 N3 109.4(3) . .
N1 C17 H17 125.3 . .
N3 C17 H17 125.3 . .
N5 C18 N6 111.2(4) . .
N5 C18 H18 124.4 . .
N6 C18 H18 124.4 . .
N4 C19 N6 111.0(4) . .
N4 C19 H19 124.5 . .
N6 C19 H19 124.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.269(3) 4_566
Cd1 N4 2.269(3) 3_464
Cd1 O5 2.296(3) 2
Cd1 O5 2.296(3) .
Cd1 O6 2.412(3) 2
Cd1 O6 2.412(3) .
Cd1 C9 2.685(4) .
Cd1 C9 2.685(4) 2
Cd2 O4 2.216(3) 6_576
Cd2 N1 2.265(3) .
Cd2 O2 2.343(3) .
Cd2 O3 2.362(3) 7_576
Cd2 O7 2.403(3) .
Cd2 O1 2.444(3) .
Cd2 C7 2.744(4) .
N1 C17 1.318(5) .
N1 N2 1.389(4) .
N2 C16 1.308(5) .
N3 C16 1.359(5) .
N3 C17 1.363(5) .
N3 C10 1.441(5) .
N4 C19 1.318(5) .
N4 N5 1.369(5) .
N4 Cd1 2.269(3) 3_536
N5 C18 1.305(6) .
N6 C19 1.342(5) .
N6 C18 1.359(6) .
N6 C12 1.427(5) .
O1 C7 1.263(5) .
O2 C7 1.265(5) .
O3 C8 1.252(5) .
O3 Cd2 2.362(3) 7_576
O4 C8 1.259(5) .
O4 Cd2 2.216(3) 6_575
O5 C9 1.260(5) .
O6 C9 1.247(5) .
O7 H1W 0.8301 .
O7 H2W 0.8300 .
O8 H4W 0.8309 .
O8 H3W 0.8302 .
O8 H4W 0.8309 .
O9 H5W 0.8300 .
O9 H5W 0.8300 .
O9 H6W 0.8300 .
C1 C2 1.391(5) .
C1 C6 1.413(5) .
C1 C7 1.496(5) .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 C4 1.390(5) .
C3 C8 1.507(5) .
C4 C5 1.402(6) .
C4 H4 0.9300 .
C5 C6 1.381(5) .
C5 C9 1.504(5) .
C6 H6 0.9300 .
C10 C11 1.375(5) .
C10 C15 1.404(5) .
C11 C12 1.408(5) .
C11 H11 0.9300 .
C12 C13 1.382(6) .
C13 C14 1.406(6) .
C13 H13 0.9300 .
C14 C15 1.370(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H6W N6 0.83 2.65 3.395(7) 150.3 7_556
O9 H5W O6 0.83 2.28 2.912(6) 132.9 1_545
O8 H4W O9 0.83 2.49 3.217(8) 147.0 6_566
O8 H3W O1 0.83 2.17 2.973(7) 161.8 1_545
O7 H2W O2 0.83 2.33 2.769(5) 113.3 7_566
O7 H2W N2 0.83 2.19 2.924(4) 148.0 7_566
O7 H1W O8 0.83 2.60 3.081(7) 118.1 .
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
O4 Cd2 N1 C17 -19.1(4) 6_576 . . .
O2 Cd2 N1 C17 170.2(4) . . . .
O3 Cd2 N1 C17 69.9(4) 7_576 . . .
O7 Cd2 N1 C17 -108.7(4) . . . .
O1 Cd2 N1 C17 164.8(3) . . . .
C7 Cd2 N1 C17 169.2(4) . . . .
O4 Cd2 N1 N2 168.0(2) 6_576 . . .
O2 Cd2 N1 N2 -2.6(3) . . . .
O3 Cd2 N1 N2 -103.0(3) 7_576 . . .
O7 Cd2 N1 N2 78.4(3) . . . .
O1 Cd2 N1 N2 -8.1(4) . . . .
C7 Cd2 N1 N2 -3.7(3) . . . .
C17 N1 N2 C16 -0.7(4) . . . .
Cd2 N1 N2 C16 174.0(3) . . . .
C19 N4 N5 C18 1.6(7) . . . .
Cd1 N4 N5 C18 -169.5(4) 3_536 . . .
O4 Cd2 O1 C7 -168.6(2) 6_576 . . .
N1 Cd2 O1 C7 8.0(4) . . . .
O2 Cd2 O1 C7 1.4(2) . . . .
O3 Cd2 O1 C7 105.4(2) 7_576 . . .
O7 Cd2 O1 C7 -77.9(3) . . . .
O4 Cd2 O2 C7 16.1(3) 6_576 . . .
N1 Cd2 O2 C7 -178.1(2) . . . .
O3 Cd2 O2 C7 -80.5(2) 7_576 . . .
O7 Cd2 O2 C7 94.9(2) . . . .
O1 Cd2 O2 C7 -1.4(2) . . . .
N4 Cd1 O5 C9 -99.0(3) 4_566 . . .
N4 Cd1 O5 C9 24.8(3) 3_464 . . .
O5 Cd1 O5 C9 118.6(3) 2 . . .
O6 Cd1 O5 C9 173.7(2) 2 . . .
O6 Cd1 O5 C9 3.4(2) . . . .
C9 Cd1 O5 C9 144.4(2) 2 . . .
N4 Cd1 O6 C9 76.7(2) 4_566 . . .
N4 Cd1 O6 C9 -170.6(2) 3_464 . . .
O5 Cd1 O6 C9 -84.8(2) 2 . . .
O5 Cd1 O6 C9 -3.5(2) . . . .
O6 Cd1 O6 C9 -46.5(2) 2 . . .
C9 Cd1 O6 C9 -80.0(4) 2 . . .
C6 C1 C2 C3 -0.5(6) . . . .
C7 C1 C2 C3 177.1(3) . . . .
C1 C2 C3 C4 0.3(6) . . . .
C1 C2 C3 C8 -176.1(3) . . . .
C2 C3 C4 C5 1.2(5) . . . .
C8 C3 C4 C5 177.5(3) . . . .
C3 C4 C5 C6 -2.4(5) . . . .
C3 C4 C5 C9 178.3(3) . . . .
C4 C5 C6 C1 2.1(6) . . . .
C9 C5 C6 C1 -178.5(3) . . . .
C2 C1 C6 C5 -0.6(5) . . . .
C7 C1 C6 C5 -178.3(3) . . . .
Cd2 O1 C7 O2 -2.5(4) . . . .
Cd2 O1 C7 C1 176.1(3) . . . .
Cd2 O2 C7 O1 2.6(4) . . . .
Cd2 O2 C7 C1 -176.0(3) . . . .
C2 C1 C7 O1 179.0(4) . . . .
C6 C1 C7 O1 -3.4(6) . . . .
C2 C1 C7 O2 -2.4(6) . . . .
C6 C1 C7 O2 175.1(3) . . . .
C2 C1 C7 Cd2 -52(4) . . . .
C6 C1 C7 Cd2 126(3) . . . .
O4 Cd2 C7 O1 12.9(3) 6_576 . . .
N1 Cd2 C7 O1 -175.3(2) . . . .
O2 Cd2 C7 O1 -177.5(4) . . . .
O3 Cd2 C7 O1 -74.8(3) 7_576 . . .
O7 Cd2 C7 O1 100.8(3) . . . .
O4 Cd2 C7 O2 -169.5(2) 6_576 . . .
N1 Cd2 C7 O2 2.2(3) . . . .
O3 Cd2 C7 O2 102.8(2) 7_576 . . .
O7 Cd2 C7 O2 -81.7(2) . . . .
O1 Cd2 C7 O2 177.5(4) . . . .
O4 Cd2 C7 C1 -118(3) 6_576 . . .
N1 Cd2 C7 C1 54(4) . . . .
O2 Cd2 C7 C1 51(3) . . . .
O3 Cd2 C7 C1 154(3) 7_576 . . .
O7 Cd2 C7 C1 -30(3) . . . .
O1 Cd2 C7 C1 -131(4) . . . .
Cd2 O3 C8 O4 159.5(3) 7_576 . . .
Cd2 O3 C8 C3 -23.4(5) 7_576 . . .
Cd2 O4 C8 O3 19.8(5) 6_575 . . .
Cd2 O4 C8 C3 -157.4(2) 6_575 . . .
C2 C3 C8 O3 -68.5(5) . . . .
C4 C3 C8 O3 115.2(4) . . . .
C2 C3 C8 O4 108.9(4) . . . .
C4 C3 C8 O4 -67.4(5) . . . .
Cd1 O6 C9 O5 6.1(4) . . . .
Cd1 O6 C9 C5 -173.4(3) . . . .
Cd1 O5 C9 O6 -6.5(4) . . . .
Cd1 O5 C9 C5 173.0(3) . . . .
C6 C5 C9 O6 165.6(4) . . . .
C4 C5 C9 O6 -15.0(6) . . . .
C6 C5 C9 O5 -13.9(5) . . . .
C4 C5 C9 O5 165.4(4) . . . .
C6 C5 C9 Cd1 44(2) . . . .
C4 C5 C9 Cd1 -136(2) . . . .
N4 Cd1 C9 O6 -105.6(2) 4_566 . . .
N4 Cd1 C9 O6 10.5(3) 3_464 . . .
O5 Cd1 C9 O6 106.4(2) 2 . . .
O5 Cd1 C9 O6 173.9(4) . . . .
O6 Cd1 C9 O6 164.58(19) 2 . . .
C9 Cd1 C9 O6 127.5(2) 2 . . .
N4 Cd1 C9 O5 80.5(3) 4_566 . . .
N4 Cd1 C9 O5 -163.4(2) 3_464 . . .
O5 Cd1 C9 O5 -67.5(3) 2 . . .
O6 Cd1 C9 O5 -9.3(3) 2 . . .
O6 Cd1 C9 O5 -173.9(4) . . . .
C9 Cd1 C9 O5 -46.4(2) 2 . . .
N4 Cd1 C9 C5 19(2) 4_566 . . .
N4 Cd1 C9 C5 135(2) 3_464 . . .
O5 Cd1 C9 C5 -129(2) 2 . . .
O5 Cd1 C9 C5 -62(2) . . . .
O6 Cd1 C9 C5 -71(2) 2 . . .
O6 Cd1 C9 C5 124(2) . . . .
C9 Cd1 C9 C5 -108(2) 2 . . .
C16 N3 C10 C11 175.1(4) . . . .
C17 N3 C10 C11 -8.6(6) . . . .
C16 N3 C10 C15 -7.5(5) . . . .
C17 N3 C10 C15 168.7(4) . . . .
C15 C10 C11 C12 1.1(6) . . . .
N3 C10 C11 C12 178.3(3) . . . .
C10 C11 C12 C13 -1.1(6) . . . .
C10 C11 C12 N6 178.1(3) . . . .
C19 N6 C12 C13 -3.0(6) . . . .
C18 N6 C12 C13 172.3(5) . . . .
C19 N6 C12 C11 177.7(4) . . . .
C18 N6 C12 C11 -7.0(7) . . . .
C11 C12 C13 C14 1.0(6) . . . .
N6 C12 C13 C14 -178.3(4) . . . .
C12 C13 C14 C15 -0.8(7) . . . .
C13 C14 C15 C10 0.7(6) . . . .
C11 C10 C15 C14 -0.9(6) . . . .
N3 C10 C15 C14 -178.2(4) . . . .
N1 N2 C16 N3 0.9(4) . . . .
C17 N3 C16 N2 -0.8(4) . . . .
C10 N3 C16 N2 176.2(3) . . . .
N2 N1 C17 N3 0.2(4) . . . .
Cd2 N1 C17 N3 -173.1(3) . . . .
C16 N3 C17 N1 0.3(4) . . . .
C10 N3 C17 N1 -176.5(3) . . . .
N4 N5 C18 N6 -2.7(8) . . . .
C19 N6 C18 N5 2.7(7) . . . .
C12 N6 C18 N5 -173.5(5) . . . .
N5 N4 C19 N6 0.1(6) . . . .
Cd1 N4 C19 N6 169.6(3) 3_536 . . .
C18 N6 C19 N4 -1.7(6) . . . .
C12 N6 C19 N4 174.5(4) . . . .
