#------------------------------------------------------------------------------
#$Date: 2021-04-29 12:00:12 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562275.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_1562275
loop_
_publ_author_name
'Yang, Huai-Xia'
'Liang, Zhen'
'Hao, Bao-Lian'
'Meng, Xiang-Ru'
_publ_section_title
;
 Syntheses, crystal structures, and characterization of three 1D, 2D and
 3D complexes based on mixed multidentate N- and O-donor ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              23
_journal_page_last               31
_journal_paper_doi               10.1016/j.jssc.2014.06.003
_journal_volume                  218
_journal_year                    2014
_chemical_formula_sum            'C32 H32 Cd2 N8 O13'
_chemical_formula_weight         961.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 112.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.115(2)
_cell_length_b                   9.0645(18)
_cell_length_c                   19.081(6)
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8724
_cell_measurement_theta_min      1.9775
_cell_volume                     1781.2(8)
_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 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21528
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+5.1788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                3897
_reflns_number_total             4242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-218-23.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

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 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1781.2(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.30196(3) 0.25583(3) 0.207239(17) 0.02734(12) Uani 1 1 d . . .
O1 O 0.2862(3) 0.3392(4) 0.08283(19) 0.0423(9) Uani 1 1 d . . .
O2 O 0.4671(3) 0.3849(4) 0.17884(17) 0.0374(6) Uani 1 1 d . . .
O3 O 0.7054(4) 0.6667(5) 0.1759(2) 0.0510(10) Uani 1 1 d . . .
O4 O 0.5082(5) 0.7077(5) 0.1708(3) 0.0631(13) Uani 1 1 d . . .
O5 O 0.4352(5) 0.0565(5) 0.1831(3) 0.0664(13) Uani 1 1 d . . .
H5A H 0.4863 0.0578 0.1593 0.080 Uiso 1 1 d R . .
H5B H 0.4887 0.0211 0.2243 0.080 Uiso 1 1 d R . .
N1 N 0.2186(4) 0.4789(4) 0.2232(2) 0.0347(9) Uani 1 1 d . . .
N2 N 0.1990(6) 0.7187(5) 0.2256(3) 0.0536(8) Uani 1 1 d . . .
N3 N 0.0096(4) -0.0986(5) 0.1117(2) 0.0374(9) Uani 1 1 d . . .
H3 H -0.0373 -0.1698 0.1171 0.045 Uiso 1 1 d R . .
N4 N 0.1294(4) 0.1027(4) 0.1521(2) 0.0301(8) Uani 1 1 d . . .
C1 C 0.3992(5) 0.3863(6) 0.1091(3) 0.0374(6) Uani 1 1 d . . .
C2 C 0.4543(4) 0.4502(5) 0.0549(2) 0.0256(9) Uani 1 1 d . . .
C3 C 0.4211(4) 0.3793(5) -0.0143(2) 0.0283(9) Uani 1 1 d . . .
H3A H 0.3683 0.2962 -0.0237 0.034 Uiso 1 1 calc R . .
C4 C 0.5368(4) 0.5729(5) 0.0699(2) 0.0258(9) Uani 1 1 d . . .
C5 C 0.5841(5) 0.6539(5) 0.1441(2) 0.0325(10) Uani 1 1 d . . .
C6 C 0.2459(5) 0.6047(5) 0.2002(3) 0.0381(11) Uani 1 1 d . . .
H6 H 0.2931 0.6140 0.1693 0.046 Uiso 1 1 calc R . .
C7 C 0.1496(7) 0.5129(6) 0.2665(4) 0.0536(8) Uani 1 1 d . . .
H7 H 0.1166 0.4447 0.2910 0.064 Uiso 1 1 calc R . .
C8 C 0.1362(7) 0.6611(6) 0.2684(4) 0.0536(8) Uani 1 1 d . . .
H8 H 0.0928 0.7131 0.2939 0.064 Uiso 1 1 calc R . .
C9 C 0.2273(6) 0.8736(6) 0.2172(4) 0.0614(19) Uani 1 1 d . . .
H9A H 0.3032 0.8781 0.2038 0.074 Uiso 1 1 calc R . .
H9B H 0.2494 0.9217 0.2658 0.074 Uiso 1 1 calc R . .
C10 C 0.1212(5) -0.0412(5) 0.1600(3) 0.0342(10) Uani 1 1 d . . .
C11 C 0.0122(5) 0.1415(5) 0.0938(3) 0.0318(10) Uani 1 1 d . . .
C12 C -0.0343(6) 0.2786(6) 0.0627(3) 0.0454(13) Uani 1 1 d . . .
H12 H 0.0154 0.3636 0.0790 0.055 Uiso 1 1 calc R . .
C13 C -0.1559(7) 0.2839(7) 0.0071(4) 0.0557(16) Uani 1 1 d . . .
H13 H -0.1897 0.3743 -0.0143 0.067 Uiso 1 1 calc R . .
C14 C -0.2307(6) 0.1557(7) -0.0181(3) 0.0541(15) Uani 1 1 d . . .
H14 H -0.3130 0.1636 -0.0559 0.065 Uiso 1 1 calc R . .
C15 C -0.1859(5) 0.0194(7) 0.0113(3) 0.0439(12) Uani 1 1 d . . .
H15 H -0.2349 -0.0657 -0.0060 0.053 Uiso 1 1 calc R . .
C16 C -0.0626(5) 0.0153(5) 0.0685(3) 0.0338(10) Uani 1 1 d . . .
O6 O 0.1107(5) 0.1319(5) 0.4110(4) 0.0900(18) Uani 1 1 d . . .
H6A H 0.1194 0.1439 0.4568 0.108 Uiso 1 1 d R . .
H6B H 0.1702 0.1354 0.3932 0.108 Uiso 1 1 d R . .
O7 O 0.5593(9) 0.0448(13) 0.0794(6) 0.082(3) Uani 0.50 1 d P . .
H7A H 0.4885 0.0347 0.0863 0.098 Uiso 0.50 1 d PR . .
H7B H 0.5245 0.0191 0.0333 0.098 Uiso 0.50 1 d PR . .
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'
Cd Cd -0.8075 1.2024 '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'
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 N1 106.66(15) . .
N4 Cd1 O3 84.68(14) . 2_645
N1 Cd1 O3 90.97(14) . 2_645
N4 Cd1 O2 140.67(13) . .
N1 Cd1 O2 88.94(13) . .
O3 Cd1 O2 131.95(13) 2_645 .
N4 Cd1 O1 89.96(13) . .
N1 Cd1 O1 88.36(14) . .
O3 Cd1 O1 174.17(12) 2_645 .
O2 Cd1 O1 53.84(11) . .
N4 Cd1 O5 85.90(15) . .
N1 Cd1 O5 164.67(16) . .
O3 Cd1 O5 99.10(15) 2_645 .
O2 Cd1 O5 75.73(14) . .
O1 Cd1 O5 82.77(14) . .
N4 Cd1 O4 125.98(15) . 2_645
N1 Cd1 O4 105.64(16) . 2_645
O3 Cd1 O4 52.71(14) 2_645 2_645
O2 Cd1 O4 81.22(13) . 2_645
O1 Cd1 O4 132.97(13) . 2_645
O5 Cd1 O4 72.27(15) . 2_645
N4 Cd1 C1 115.13(14) . .
N1 Cd1 C1 89.59(15) . .
O3 Cd1 C1 159.08(15) 2_645 .
O2 Cd1 C1 27.15(13) . .
O1 Cd1 C1 26.73(13) . .
O5 Cd1 C1 76.88(16) . .
O4 Cd1 C1 107.16(15) 2_645 .
N4 Cd1 C5 104.40(15) . 2_645
N1 Cd1 C5 102.04(14) . 2_645
O3 Cd1 C5 26.69(14) 2_645 2_645
O2 Cd1 C5 107.29(14) . 2_645
O1 Cd1 C5 158.75(14) . 2_645
O5 Cd1 C5 82.74(14) . 2_645
O4 Cd1 C5 26.32(14) 2_645 2_645
C1 Cd1 C5 133.49(16) . 2_645
C1 O1 Cd1 91.3(3) . .
C1 O2 Cd1 92.2(3) . .
C5 O3 Cd1 94.3(3) . 2_655
C5 O4 Cd1 89.1(3) . 2_655
Cd1 O5 H5A 130.8 . .
Cd1 O5 H5B 111.2 . .
H5A O5 H5B 97.0 . .
C6 N1 C7 105.3(4) . .
C6 N1 Cd1 124.9(3) . .
C7 N1 Cd1 129.1(3) . .
C6 N2 C8 106.3(5) . .
C6 N2 C9 125.2(5) . .
C8 N2 C9 127.9(5) . .
C10 N3 C16 107.5(4) . .
C10 N3 H3 130.9 . .
C16 N3 H3 113.1 . .
C10 N4 C11 104.8(4) . .
C10 N4 Cd1 129.1(3) . .
C11 N4 Cd1 125.6(3) . .
O1 C1 O2 122.5(4) . .
O1 C1 C2 117.9(4) . .
O2 C1 C2 119.6(4) . .
O1 C1 Cd1 62.0(2) . .
O2 C1 Cd1 60.7(2) . .
C2 C1 Cd1 177.2(4) . .
C3 C2 C4 118.8(4) . .
C3 C2 C1 116.5(4) . .
C4 C2 C1 124.7(4) . .
C4 C3 C2 122.7(4) 3_665 .
C4 C3 H3A 118.6 3_665 .
C2 C3 H3A 118.6 . .
C3 C4 C2 118.5(4) 3_665 .
C3 C4 C5 118.1(4) 3_665 .
C2 C4 C5 123.4(4) . .
O4 C5 O3 122.5(4) . .
O4 C5 C4 121.9(5) . .
O3 C5 C4 115.6(4) . .
O4 C5 Cd1 64.6(3) . 2_655
O3 C5 Cd1 59.0(2) . 2_655
C4 C5 Cd1 169.3(3) . 2_655
N1 C6 N2 112.7(5) . .
N1 C6 H6 123.6 . .
N2 C6 H6 123.6 . .
C8 C7 N1 109.6(5) . .
C8 C7 H7 125.2 . .
N1 C7 H7 125.2 . .
C7 C8 N2 106.1(5) . .
C7 C8 H8 127.0 . .
N2 C8 H8 127.0 . .
N2 C9 C10 115.9(5) . 1_565
N2 C9 H9A 108.3 . .
C10 C9 H9A 108.3 1_565 .
N2 C9 H9B 108.3 . .
C10 C9 H9B 108.3 1_565 .
H9A C9 H9B 107.4 . .
N4 C10 N3 113.0(4) . .
N4 C10 C9 121.9(4) . 1_545
N3 C10 C9 125.1(4) . 1_545
C16 C11 C12 120.7(5) . .
C16 C11 N4 108.9(4) . .
C12 C11 N4 130.4(5) . .
C13 C12 C11 117.5(5) . .
C13 C12 H12 121.3 . .
C11 C12 H12 121.3 . .
C12 C13 C14 121.5(6) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 121.9(5) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C16 116.3(5) . .
C14 C15 H15 121.9 . .
C16 C15 H15 121.9 . .
N3 C16 C11 105.8(4) . .
N3 C16 C15 132.0(5) . .
C11 C16 C15 122.2(5) . .
H6A O6 H6B 127.0 . .
H7A O7 H7B 92.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.279(4) .
Cd1 N1 2.292(4) .
Cd1 O3 2.401(4) 2_645
Cd1 O2 2.404(3) .
Cd1 O1 2.434(3) .
Cd1 O5 2.486(5) .
Cd1 O4 2.523(5) 2_645
Cd1 C1 2.756(5) .
Cd1 C5 2.793(4) 2_645
O1 C1 1.240(6) .
O2 C1 1.258(6) .
O3 C5 1.258(6) .
O3 Cd1 2.401(4) 2_655
O4 C5 1.238(6) .
O4 Cd1 2.523(5) 2_655
O5 H5A 0.8501 .
O5 H5B 0.8499 .
N1 C6 1.298(6) .
N1 C7 1.357(7) .
N2 C6 1.329(7) .
N2 C8 1.363(8) .
N2 C9 1.461(7) .
N3 C10 1.341(6) .
N3 C16 1.375(6) .
N3 H3 0.8599 .
N4 C10 1.320(6) .
N4 C11 1.402(6) .
C1 C2 1.502(6) .
C2 C3 1.388(6) .
C2 C4 1.401(6) .
C3 C4 1.380(6) 3_665
C3 H3A 0.9300 .
C4 C3 1.380(6) 3_665
C4 C5 1.503(6) .
C5 Cd1 2.793(4) 2_655
C6 H6 0.9300 .
C7 C8 1.354(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.486(7) 1_565
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C9 1.486(7) 1_545
C11 C16 1.390(7) .
C11 C12 1.390(7) .
C12 C13 1.370(8) .
C12 H12 0.9300 .
C13 C14 1.404(9) .
C13 H13 0.9300 .
C14 C15 1.372(8) .
C14 H14 0.9300 .
C15 C16 1.395(7) .
C15 H15 0.9300 .
O6 H6A 0.8499 .
O6 H6B 0.8502 .
O7 H7A 0.8500 .
O7 H7B 0.8494 .
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
O5 H5A O7 0.85 1.98 2.808(11) 163.5 .
O7 H7A O5 0.85 2.15 2.808(11) 133.9 .
O5 H5B O2 0.85 2.12 2.896(6) 151.4 2_645
O6 H6B O3 0.85 2.26 3.095(8) 167.7 2_645
N3 H3 O6 0.86 1.96 2.740(6) 149.6 2_545
O6 H6A O1 0.85 2.43 3.132(7) 140.9 4_566
O7 H7B O7 0.85 2.08 2.93(2) 179.6 3_655
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
N4 Cd1 O1 C1 -161.0(3) . . . .
N1 Cd1 O1 C1 92.4(3) . . . .
O3 Cd1 O1 C1 175.8(12) 2_645 . . .
O2 Cd1 O1 C1 2.5(3) . . . .
O5 Cd1 O1 C1 -75.1(3) . . . .
O4 Cd1 O1 C1 -17.6(4) 2_645 . . .
C5 Cd1 O1 C1 -27.8(6) 2_645 . . .
N4 Cd1 O2 C1 24.3(4) . . . .
N1 Cd1 O2 C1 -91.2(3) . . . .
O3 Cd1 O2 C1 178.5(3) 2_645 . . .
O1 Cd1 O2 C1 -2.4(3) . . . .
O5 Cd1 O2 C1 89.0(3) . . . .
O4 Cd1 O2 C1 162.8(3) 2_645 . . .
C5 Cd1 O2 C1 166.6(3) 2_645 . . .
N4 Cd1 N1 C6 -127.5(4) . . . .
O3 Cd1 N1 C6 147.8(4) 2_645 . . .
O2 Cd1 N1 C6 15.9(4) . . . .
O1 Cd1 N1 C6 -38.0(4) . . . .
O5 Cd1 N1 C6 16.5(9) . . . .
O4 Cd1 N1 C6 96.4(4) 2_645 . . .
C1 Cd1 N1 C6 -11.3(4) . . . .
C5 Cd1 N1 C6 123.3(4) 2_645 . . .
N4 Cd1 N1 C7 63.5(5) . . . .
O3 Cd1 N1 C7 -21.2(5) 2_645 . . .
O2 Cd1 N1 C7 -153.2(5) . . . .
O1 Cd1 N1 C7 153.0(5) . . . .
O5 Cd1 N1 C7 -152.5(6) . . . .
O4 Cd1 N1 C7 -72.6(5) 2_645 . . .
C1 Cd1 N1 C7 179.7(5) . . . .
C5 Cd1 N1 C7 -45.7(5) 2_645 . . .
N1 Cd1 N4 C10 -147.5(4) . . . .
O3 Cd1 N4 C10 -58.1(4) 2_645 . . .
O2 Cd1 N4 C10 102.9(4) . . . .
O1 Cd1 N4 C10 124.2(4) . . . .
O5 Cd1 N4 C10 41.4(4) . . . .
O4 Cd1 N4 C10 -23.1(5) 2_645 . . .
C1 Cd1 N4 C10 114.9(4) . . . .
C5 Cd1 N4 C10 -40.0(4) 2_645 . . .
N1 Cd1 N4 C11 41.3(4) . . . .
O3 Cd1 N4 C11 130.8(4) 2_645 . . .
O2 Cd1 N4 C11 -68.2(4) . . . .
O1 Cd1 N4 C11 -46.9(4) . . . .
O5 Cd1 N4 C11 -129.7(4) . . . .
O4 Cd1 N4 C11 165.7(3) 2_645 . . .
C1 Cd1 N4 C11 -56.3(4) . . . .
C5 Cd1 N4 C11 148.9(3) 2_645 . . .
Cd1 O1 C1 O2 -4.5(6) . . . .
Cd1 O1 C1 C2 176.8(4) . . . .
Cd1 O2 C1 O1 4.6(6) . . . .
Cd1 O2 C1 C2 -176.8(4) . . . .
N4 Cd1 C1 O1 21.1(4) . . . .
N1 Cd1 C1 O1 -87.2(3) . . . .
O3 Cd1 C1 O1 -178.8(3) 2_645 . . .
O2 Cd1 C1 O1 -175.6(6) . . . .
O5 Cd1 C1 O1 100.1(3) . . . .
O4 Cd1 C1 O1 166.6(3) 2_645 . . .
C5 Cd1 C1 O1 166.5(3) 2_645 . . .
N4 Cd1 C1 O2 -163.3(3) . . . .
N1 Cd1 C1 O2 88.5(3) . . . .
O3 Cd1 C1 O2 -3.2(6) 2_645 . . .
O1 Cd1 C1 O2 175.6(6) . . . .
O5 Cd1 C1 O2 -84.2(3) . . . .
O4 Cd1 C1 O2 -17.8(4) 2_645 . . .
C5 Cd1 C1 O2 -17.8(4) 2_645 . . .
N4 Cd1 C1 C2 -67(7) . . . .
N1 Cd1 C1 C2 -175(7) . . . .
O3 Cd1 C1 C2 93(7) 2_645 . . .
O2 Cd1 C1 C2 97(7) . . . .
O1 Cd1 C1 C2 -88(7) . . . .
O5 Cd1 C1 C2 12(7) . . . .
O4 Cd1 C1 C2 79(7) 2_645 . . .
C5 Cd1 C1 C2 79(7) 2_645 . . .
O1 C1 C2 C3 -38.5(7) . . . .
O2 C1 C2 C3 142.8(5) . . . .
Cd1 C1 C2 C3 48(7) . . . .
O1 C1 C2 C4 142.4(5) . . . .
O2 C1 C2 C4 -36.3(8) . . . .
Cd1 C1 C2 C4 -131(7) . . . .
C4 C2 C3 C4 -1.8(8) . . . 3_665
C1 C2 C3 C4 179.1(4) . . . 3_665
C3 C2 C4 C3 1.7(7) . . . 3_665
C1 C2 C4 C3 -179.2(4) . . . 3_665
C3 C2 C4 C5 -177.0(4) . . . .
C1 C2 C4 C5 2.0(7) . . . .
Cd1 O4 C5 O3 -11.9(5) 2_655 . . .
Cd1 O4 C5 C4 170.2(4) 2_655 . . .
Cd1 O3 C5 O4 12.5(5) 2_655 . . .
Cd1 O3 C5 C4 -169.5(3) 2_655 . . .
C3 C4 C5 O4 124.5(5) 3_665 . . .
C2 C4 C5 O4 -56.8(7) . . . .
C3 C4 C5 O3 -53.5(6) 3_665 . . .
C2 C4 C5 O3 125.2(5) . . . .
C3 C4 C5 Cd1 -110.9(18) 3_665 . . 2_655
C2 C4 C5 Cd1 68(2) . . . 2_655
C7 N1 C6 N2 0.0(7) . . . .
Cd1 N1 C6 N2 -171.2(4) . . . .
C8 N2 C6 N1 -0.1(7) . . . .
C9 N2 C6 N1 172.0(6) . . . .
C6 N1 C7 C8 0.2(8) . . . .
Cd1 N1 C7 C8 170.9(4) . . . .
N1 C7 C8 N2 -0.3(8) . . . .
C6 N2 C8 C7 0.2(8) . . . .
C9 N2 C8 C7 -171.6(6) . . . .
C6 N2 C9 C10 105.5(8) . . . 1_565
C8 N2 C9 C10 -84.1(9) . . . 1_565
C11 N4 C10 N3 0.4(6) . . . .
Cd1 N4 C10 N3 -172.1(3) . . . .
C11 N4 C10 C9 -179.7(5) . . . 1_545
Cd1 N4 C10 C9 7.7(8) . . . 1_545
C16 N3 C10 N4 -0.3(6) . . . .
C16 N3 C10 C9 179.8(6) . . . 1_545
C10 N4 C11 C16 -0.4(5) . . . .
Cd1 N4 C11 C16 172.5(3) . . . .
C10 N4 C11 C12 178.3(5) . . . .
Cd1 N4 C11 C12 -8.8(7) . . . .
C16 C11 C12 C13 0.6(8) . . . .
N4 C11 C12 C13 -177.9(5) . . . .
C11 C12 C13 C14 -0.7(10) . . . .
C12 C13 C14 C15 -0.1(10) . . . .
C13 C14 C15 C16 1.0(9) . . . .
C10 N3 C16 C11 0.1(5) . . . .
C10 N3 C16 C15 -178.7(5) . . . .
C12 C11 C16 N3 -178.6(5) . . . .
N4 C11 C16 N3 0.2(5) . . . .
C12 C11 C16 C15 0.3(8) . . . .
N4 C11 C16 C15 179.1(4) . . . .
C14 C15 C16 N3 177.5(6) . . . .
C14 C15 C16 C11 -1.1(8) . . . .
