#------------------------------------------------------------------------------
#$Date: 2021-04-19 12:40:54 +0300 (Mon, 19 Apr 2021) $
#$Revision: 264310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561938.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_1561938
loop_
_publ_author_name
'Mu, Bao'
'Li, Qian'
'Lv, Lei'
'Yang, Dan-Dan'
'Wang, Qing'
'Huang, Ru-Dan'
_publ_section_title
;
 Assembly and property research on seven 0D--3D complexes derived from
 imidazole dicarboxylate and 1,2-bi(pyridin-4-yl)ethene
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1016/j.jssc.2015.01.032
_journal_volume                  226
_journal_year                    2015
_chemical_formula_moiety         'C17 H13 Cd N4 O4'
_chemical_formula_sum            'C17 H13 Cd N4 O4'
_chemical_formula_weight         449.72
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1810(17)
_cell_length_b                   6.7195(5)
_cell_length_c                   9.9133(7)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2794
_cell_measurement_theta_min      2.7986
_cell_volume                     1277.69(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6035
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.159
_refine_diff_density_min         -2.556
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1122
_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)+(0.1520P)²+8.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2770
_refine_ls_wR_factor_ref         0.2929
_reflns_number_gt                959
_reflns_number_total             1243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-1.cif
_cod_data_source_block           Complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_sg_symbol_H-M      Pmma
_cod_database_code               1561938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.5000 0.52043(16) 0.0581(7) Uani 1 4 d S . .
N1 N 0.2500 0.1676(18) 0.5486(13) 0.059(3) Uani 1 2 d S . .
N2 N 0.3366(9) 0.5000 0.3540(16) 0.078(4) Uani 1 2 d S . .
O1 O 0.1632(9) 0.434(2) 0.6885(16) 0.068(5) Uani 0.50 1 d P . .
O2 O 0.1128(11) 0.185(3) 0.802(2) 0.099(7) Uani 0.50 1 d P . .
H2 H 0.1159 0.0631 0.8057 0.149 Uiso 0.25 1 calc PR . .
C1 C 0.1574(14) 0.253(3) 0.712(2) 0.065(6) Uani 0.50 1 d P . .
C2 C 0.1986(11) 0.107(3) 0.6395(19) 0.050(5) Uani 0.50 1 d P . .
C3 C 0.281(2) 0.0000 0.496(3) 0.065(9) Uani 0.50 2 d SP . .
H3 H 0.3178 0.0000 0.4338 0.078 Uiso 0.50 2 d SPR . .
C4 C 0.3337(18) 0.640(5) 0.252(3) 0.087(8) Uani 0.50 1 d P . .
H4 H 0.2978 0.7331 0.2497 0.104 Uiso 0.50 1 d PR . .
C5 C 0.3841(17) 0.641(5) 0.152(4) 0.099(10) Uani 0.50 1 d P . .
H5 H 0.3826 0.7346 0.0831 0.119 Uiso 0.50 1 d PR . .
C6 C 0.4367(15) 0.5000 0.155(3) 0.104(7) Uani 1 2 d S . .
C7 C 0.440(2) 0.362(5) 0.258(3) 0.102(10) Uani 0.50 1 d P . .
H7 H 0.4766 0.2697 0.2610 0.123 Uiso 0.50 1 d PR . .
C8 C 0.3895(16) 0.363(5) 0.357(3) 0.090(9) Uani 0.50 1 d P . .
H8 H 0.3912 0.2698 0.4258 0.108 Uiso 0.50 1 d PR . .
C9 C 0.4984(15) 0.5000 0.068(3) 0.117(9) Uani 1 2 d S . .
H9 H 0.5411 0.5000 0.1126 0.140 Uiso 1 2 calc SR . .
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'
O O 0.0106 0.0060 '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'
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
N1 Cd1 N1 165.7(7) 2_565 .
N1 Cd1 N2 95.0(2) 2_565 2_565
N1 Cd1 N2 95.0(2) . 2_565
N1 Cd1 N2 95.0(2) 2_565 .
N1 Cd1 N2 95.0(2) . .
N2 Cd1 N2 90.4(9) 2_565 .
N1 Cd1 O1 74.4(4) 2_565 2_565
N1 Cd1 O1 95.6(4) . 2_565
N2 Cd1 O1 169.3(3) 2_565 2_565
N2 Cd1 O1 89.8(6) . 2_565
N1 Cd1 O1 74.4(4) 2_565 8_565
N1 Cd1 O1 95.6(4) . 8_565
N2 Cd1 O1 89.8(6) 2_565 8_565
N2 Cd1 O1 169.3(3) . 8_565
O1 Cd1 O1 88.0(8) 2_565 8_565
N1 Cd1 O1 95.6(4) 2_565 .
N1 Cd1 O1 74.4(4) . .
N2 Cd1 O1 89.8(6) 2_565 .
N2 Cd1 O1 169.3(3) . .
O1 Cd1 O1 91.9(8) 2_565 .
O1 Cd1 O1 21.3(7) 8_565 .
N1 Cd1 O1 95.6(4) 2_565 7_655
N1 Cd1 O1 74.4(4) . 7_655
N2 Cd1 O1 169.3(3) 2_565 7_655
N2 Cd1 O1 89.8(6) . 7_655
O1 Cd1 O1 21.3(7) 2_565 7_655
O1 Cd1 O1 91.9(8) 8_565 7_655
O1 Cd1 O1 88.0(8) . 7_655
C3 N1 C3 52(3) 2 .
C3 N1 C2 108.4(17) 2 7_655
C3 N1 C2 72.5(17) . 7_655
C3 N1 C2 72.5(17) 2 .
C3 N1 C2 108.4(17) . .
C2 N1 C2 89.9(19) 7_655 .
C3 N1 Cd1 139.7(13) 2 .
C3 N1 Cd1 139.7(13) . .
C2 N1 Cd1 111.7(10) 7_655 .
C2 N1 Cd1 111.7(10) . .
C8 N2 C8 84(3) 8_565 .
C8 N2 C4 120(2) 8_565 8_565
C8 N2 C4 65.7(19) . 8_565
C8 N2 C4 65.7(19) 8_565 .
C8 N2 C4 120(2) . .
C4 N2 C4 86(3) 8_565 .
C8 N2 Cd1 120.8(15) 8_565 .
C8 N2 Cd1 120.8(15) . .
C4 N2 Cd1 119.2(16) 8_565 .
C4 N2 Cd1 119.2(16) . .
O1 O1 C1 167.8(13) 8_565 .
O1 O1 Cd1 79.3(3) 8_565 .
C1 O1 Cd1 112.1(14) . .
C1 O2 H2 109.5 . .
O1 C1 O2 122(2) . .
O1 C1 C2 121(2) . .
O2 C1 C2 117(2) . .
N1 C2 C2 106.9(10) . 8
N1 C2 C1 120.6(18) . .
C2 C2 C1 132.4(13) 8 .
N1 C2 C3 53.3(13) . 2
C2 C2 C3 64.0(9) 8 2
C1 C2 C3 149(2) . 2
N1 C2 C2 45.1(10) . 7_655
C2 C2 C2 90.000(5) 8 7_655
C1 C2 C2 123.0(14) . 7_655
C3 C2 C2 76.5(16) 2 7_655
C3 C3 N1 64.2(15) 2 .
C3 C3 N1 64.2(15) 2 2
N1 C3 N1 109(3) . 2
C3 C3 C2 103.5(16) 2 7_655
N1 C3 C2 54.2(12) . 7_655
N1 C3 C2 97(2) 2 7_655
C3 C3 C2 103.5(16) 2 2
N1 C3 C2 97(2) . 2
N1 C3 C2 54.2(12) 2 2
C2 C3 C2 52.0(17) 7_655 2
C3 C3 H3 138.7 2 .
N1 C3 H3 125.3 . .
N1 C3 H3 125.3 2 .
C2 C3 H3 113.4 7_655 .
C2 C3 H3 113.4 2 .
C5 C4 N2 120(3) . .
C5 C4 C8 90(3) . 8_565
N2 C4 C8 56.6(18) . 8_565
C5 C4 C4 90(2) . 8_565
N2 C4 C4 47.2(14) . 8_565
C8 C4 C4 89.2(17) 8_565 8_565
C5 C4 H4 120.1 . .
N2 C4 H4 120.1 . .
C8 C4 H4 123.6 8_565 .
C4 C4 H4 132.3 8_565 .
C4 C5 C6 119(3) . .
C4 C5 C7 90(3) . 8_565
C6 C5 C7 57(2) . 8_565
C4 C5 C5 90(2) . 8_565
C6 C5 C5 46.9(16) . 8_565
C7 C5 C5 89(2) 8_565 8_565
C4 C5 C8 47.3(19) . 8_565
C6 C5 C8 86(2) . 8_565
C7 C5 C8 42.9(17) 8_565 8_565
C5 C5 C8 89.3(13) 8_565 8_565
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C5 H5 122.8 8_565 .
C5 C5 H5 132.8 8_565 .
C8 C5 H5 137.9 8_565 .
C7 C6 C7 85(3) 8_565 .
C7 C6 C5 121(3) 8_565 8_565
C7 C6 C5 66(2) . 8_565
C7 C6 C5 66(2) 8_565 .
C7 C6 C5 121(3) . .
C5 C6 C5 86(3) 8_565 .
C7 C6 C9 113(2) 8_565 .
C7 C6 C9 113(2) . .
C5 C6 C9 125(2) 8_565 .
C5 C6 C9 125(2) . .
C6 C7 C8 119(3) . .
C6 C7 C5 57(2) . 8_565
C8 C7 C5 89(3) . 8_565
C6 C7 C7 47.7(17) . 8_565
C8 C7 C7 90(2) . 8_565
C5 C7 C7 91(2) 8_565 8_565
C6 C7 H7 120.6 . .
C8 C7 H7 120.7 . .
C5 C7 H7 123.3 8_565 .
C7 C7 H7 131.7 8_565 .
N2 C8 C7 121(3) . .
N2 C8 C4 57.7(17) . 8_565
C7 C8 C4 91(3) . 8_565
N2 C8 C8 47.8(14) . 8_565
C7 C8 C8 90(2) . 8_565
C4 C8 C8 90.8(17) 8_565 8_565
N2 C8 C5 87(2) . 8_565
C7 C8 C5 48(2) . 8_565
C4 C8 C5 42.9(16) 8_565 8_565
C8 C8 C5 90.7(13) 8_565 8_565
N2 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C4 C8 H8 122.0 8_565 .
C8 C8 H8 132.4 8_565 .
C5 C8 H8 136.9 8_565 .
C9 C9 C6 129(3) 5_665 .
C9 C9 H9 115.7 5_665 .
C6 C9 H9 115.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.251(12) 2_565
Cd1 N1 2.251(12) .
Cd1 N2 2.341(16) 2_565
Cd1 N2 2.341(16) .
Cd1 O1 2.396(16) 2_565
Cd1 O1 2.396(16) 8_565
Cd1 O1 2.396(16) .
Cd1 O1 2.396(16) 7_655
N1 C3 1.38(2) 2
N1 C3 1.38(2) .
N1 C2 1.40(2) 7_655
N1 C2 1.40(2) .
N2 C8 1.37(3) 8_565
N2 C8 1.37(3) .
N2 C4 1.39(3) 8_565
N2 C4 1.39(3) .
O1 O1 0.89(3) 8_565
O1 C1 1.25(3) .
O2 C1 1.31(3) .
O2 H2 0.8200 .
C1 C2 1.45(3) .
C2 C2 1.44(4) 8
C2 C3 1.64(3) 2
C2 C2 1.97(4) 7_655
C3 C3 1.20(8) 2
C3 N1 1.38(2) 2
C3 C2 1.64(3) 7_655
C3 C2 1.64(3) 2
C3 H3 0.9300 .
C4 C5 1.38(4) .
C4 C8 1.49(4) 8_565
C4 C4 1.88(6) 8_565
C4 H4 0.9300 .
C5 C6 1.38(4) .
C5 C7 1.51(5) 8_565
C5 C5 1.89(7) 8_565
C5 C8 2.03(5) 8_565
C5 H5 0.9300 .
C6 C7 1.38(4) 8_565
C6 C7 1.38(4) .
C6 C5 1.38(4) 8_565
C6 C9 1.46(4) .
C7 C8 1.38(4) .
C7 C5 1.51(5) 8_565
C7 C7 1.86(7) 8_565
C7 H7 0.9300 .
C8 C4 1.49(4) 8_565
C8 C8 1.84(6) 8_565
C8 C5 2.03(5) 8_565
C8 H8 0.9300 .
C9 C9 1.35(6) 5_665
C9 H9 0.9300 .
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
N1 Cd1 N1 C3 138(3) 2_565 . . 2
N2 Cd1 N1 C3 3(3) 2_565 . . 2
N2 Cd1 N1 C3 -88(3) . . . 2
O1 Cd1 N1 C3 -178(3) 2_565 . . 2
O1 Cd1 N1 C3 93(3) 8_565 . . 2
O1 Cd1 N1 C3 92(3) . . . 2
O1 Cd1 N1 C3 -176(3) 7_655 . . 2
N1 Cd1 N1 C3 -138(3) 2_565 . . .
N2 Cd1 N1 C3 88(3) 2_565 . . .
N2 Cd1 N1 C3 -3(3) . . . .
O1 Cd1 N1 C3 -93(3) 2_565 . . .
O1 Cd1 N1 C3 178(3) 8_565 . . .
O1 Cd1 N1 C3 176(3) . . . .
O1 Cd1 N1 C3 -92(3) 7_655 . . .
N1 Cd1 N1 C2 -49.5(11) 2_565 . . 7_655
N2 Cd1 N1 C2 176.0(12) 2_565 . . 7_655
N2 Cd1 N1 C2 85.1(12) . . . 7_655
O1 Cd1 N1 C2 -5.2(12) 2_565 . . 7_655
O1 Cd1 N1 C2 -93.7(12) 8_565 . . 7_655
O1 Cd1 N1 C2 -95.6(12) . . . 7_655
O1 Cd1 N1 C2 -3.3(11) 7_655 . . 7_655
N1 Cd1 N1 C2 49.5(11) 2_565 . . .
N2 Cd1 N1 C2 -85.1(12) 2_565 . . .
N2 Cd1 N1 C2 -176.0(12) . . . .
O1 Cd1 N1 C2 93.7(12) 2_565 . . .
O1 Cd1 N1 C2 5.2(12) 8_565 . . .
O1 Cd1 N1 C2 3.3(11) . . . .
O1 Cd1 N1 C2 95.6(12) 7_655 . . .
N1 Cd1 N2 C8 33.4(18) 2_565 . . 8_565
N1 Cd1 N2 C8 -136.4(18) . . . 8_565
N2 Cd1 N2 C8 128.5(18) 2_565 . . 8_565
O1 Cd1 N2 C8 -40.8(18) 2_565 . . 8_565
O1 Cd1 N2 C8 37(4) 8_565 . . 8_565
O1 Cd1 N2 C8 -140(3) . . . 8_565
O1 Cd1 N2 C8 -62.1(18) 7_655 . . 8_565
N1 Cd1 N2 C8 136.4(18) 2_565 . . .
N1 Cd1 N2 C8 -33.4(18) . . . .
N2 Cd1 N2 C8 -128.5(18) 2_565 . . .
O1 Cd1 N2 C8 62.1(18) 2_565 . . .
O1 Cd1 N2 C8 140(3) 8_565 . . .
O1 Cd1 N2 C8 -37(4) . . . .
O1 Cd1 N2 C8 40.8(18) 7_655 . . .
N1 Cd1 N2 C4 -146.1(18) 2_565 . . 8_565
N1 Cd1 N2 C4 44.0(18) . . . 8_565
N2 Cd1 N2 C4 -51.0(18) 2_565 . . 8_565
O1 Cd1 N2 C4 139.6(18) 2_565 . . 8_565
O1 Cd1 N2 C4 -142(3) 8_565 . . 8_565
O1 Cd1 N2 C4 40(4) . . . 8_565
O1 Cd1 N2 C4 118.3(18) 7_655 . . 8_565
N1 Cd1 N2 C4 -44.0(18) 2_565 . . .
N1 Cd1 N2 C4 146.1(18) . . . .
N2 Cd1 N2 C4 51.0(18) 2_565 . . .
O1 Cd1 N2 C4 -118.3(18) 2_565 . . .
O1 Cd1 N2 C4 -40(4) 8_565 . . .
O1 Cd1 N2 C4 142(3) . . . .
O1 Cd1 N2 C4 -139.6(18) 7_655 . . .
N1 Cd1 O1 O1 5.1(2) 2_565 . . 8_565
N1 Cd1 O1 O1 174.8(2) . . . 8_565
N2 Cd1 O1 O1 -89.97(12) 2_565 . . 8_565
N2 Cd1 O1 O1 179(3) . . . 8_565
O1 Cd1 O1 O1 79.5(3) 2_565 . . 8_565
O1 Cd1 O1 O1 100.5(4) 7_655 . . 8_565
N1 Cd1 O1 C1 -170.5(18) 2_565 . . .
N1 Cd1 O1 C1 -0.8(17) . . . .
N2 Cd1 O1 C1 94.5(18) 2_565 . . .
N2 Cd1 O1 C1 3(4) . . . .
O1 Cd1 O1 C1 -96.1(18) 2_565 . . .
O1 Cd1 O1 C1 -175.6(17) 8_565 . . .
O1 Cd1 O1 C1 -75.1(19) 7_655 . . .
O1 O1 C1 O2 21(10) 8_565 . . .
Cd1 O1 C1 O2 180(2) . . . .
O1 O1 C1 C2 -161(6) 8_565 . . .
Cd1 O1 C1 C2 -2(3) . . . .
C3 N1 C2 C2 37.0(14) 2 . . 8
C3 N1 C2 C2 -0.8(19) . . . 8
C2 N1 C2 C2 -72.3(11) 7_655 . . 8
Cd1 N1 C2 C2 174.3(3) . . . 8
C3 N1 C2 C1 -143(2) 2 . . .
C3 N1 C2 C1 179(2) . . . .
C2 N1 C2 C1 108(2) 7_655 . . .
Cd1 N1 C2 C1 -6(2) . . . .
C3 N1 C2 C3 -38(2) . . . 2
C2 N1 C2 C3 -109.4(17) 7_655 . . 2
Cd1 N1 C2 C3 137.3(15) . . . 2
C3 N1 C2 C2 109.4(17) 2 . . 7_655
C3 N1 C2 C2 71.5(18) . . . 7_655
Cd1 N1 C2 C2 -113.4(13) . . . 7_655
O1 C1 C2 N1 5(4) . . . .
O2 C1 C2 N1 -176(2) . . . .
O1 C1 C2 C2 -174.6(16) . . . 8
O2 C1 C2 C2 4(3) . . . 8
O1 C1 C2 C3 -63(5) . . . 2
O2 C1 C2 C3 115(4) . . . 2
O1 C1 C2 C2 59(3) . . . 7_655
O2 C1 C2 C2 -123(2) . . . 7_655
C2 N1 C3 C3 132.1(12) 7_655 . . 2
C2 N1 C3 C3 48.2(11) . . . 2
Cd1 N1 C3 C3 -125(2) . . . 2
C3 N1 C3 N1 -47(3) 2 . . 2
C2 N1 C3 N1 85(2) 7_655 . . 2
C2 N1 C3 N1 1(3) . . . 2
Cd1 N1 C3 N1 -171.7(4) . . . 2
C3 N1 C3 C2 -132.1(12) 2 . . 7_655
C2 N1 C3 C2 -84(2) . . . 7_655
Cd1 N1 C3 C2 103(2) . . . 7_655
C3 N1 C3 C2 -101.5(18) 2 . . 2
C2 N1 C3 C2 30.6(15) 7_655 . . 2
C2 N1 C3 C2 -53(3) . . . 2
Cd1 N1 C3 C2 133.8(15) . . . 2
C8 N2 C4 C5 68(3) 8_565 . . .
C8 N2 C4 C5 0(4) . . . .
C4 N2 C4 C5 -58(4) 8_565 . . .
Cd1 N2 C4 C5 -179(2) . . . .
C8 N2 C4 C8 -67(3) . . . 8_565
C4 N2 C4 C8 -126(2) 8_565 . . 8_565
Cd1 N2 C4 C8 113.0(18) . . . 8_565
C8 N2 C4 C4 126(2) 8_565 . . 8_565
C8 N2 C4 C4 58.5(19) . . . 8_565
Cd1 N2 C4 C4 -121(2) . . . 8_565
N2 C4 C5 C6 0(5) . . . .
C8 C4 C5 C6 51(3) 8_565 . . .
C4 C4 C5 C6 -38(3) 8_565 . . .
N2 C4 C5 C7 -51(3) . . . 8_565
C8 C4 C5 C7 0(3) 8_565 . . 8_565
C4 C4 C5 C7 -89(2) 8_565 . . 8_565
N2 C4 C5 C5 39(3) . . . 8_565
C8 C4 C5 C5 89.2(17) 8_565 . . 8_565
C4 C4 C5 C5 0.000(4) 8_565 . . 8_565
N2 C4 C5 C8 -51(2) . . . 8_565
C4 C4 C5 C8 -89.2(17) 8_565 . . 8_565
C4 C5 C6 C7 -69(3) . . . 8_565
C5 C5 C6 C7 -126(2) 8_565 . . 8_565
C8 C5 C6 C7 -34(2) 8_565 . . 8_565
C4 C5 C6 C7 -1(5) . . . .
C7 C5 C6 C7 67(4) 8_565 . . .
C5 C5 C6 C7 -59(3) 8_565 . . .
C8 C5 C6 C7 34(3) 8_565 . . .
C4 C5 C6 C5 58(4) . . . 8_565
C7 C5 C6 C5 126(2) 8_565 . . 8_565
C8 C5 C6 C5 93(2) 8_565 . . 8_565
C4 C5 C6 C9 -171(3) . . . .
C7 C5 C6 C9 -102(3) 8_565 . . .
C5 C5 C6 C9 131(4) 8_565 . . .
C8 C5 C6 C9 -136(3) 8_565 . . .
C7 C6 C7 C8 59(4) 8_565 . . .
C5 C6 C7 C8 -68(3) 8_565 . . .
C5 C6 C7 C8 1(5) . . . .
C9 C6 C7 C8 172(3) . . . .
C7 C6 C7 C5 127(3) 8_565 . . 8_565
C5 C6 C7 C5 69(4) . . . 8_565
C9 C6 C7 C5 -120(2) . . . 8_565
C5 C6 C7 C7 -127(3) 8_565 . . 8_565
C5 C6 C7 C7 -58(2) . . . 8_565
C9 C6 C7 C7 113(3) . . . 8_565
C8 N2 C8 C7 -58(4) 8_565 . . .
C4 N2 C8 C7 69(3) 8_565 . . .
C4 N2 C8 C7 0(4) . . . .
Cd1 N2 C8 C7 180(2) . . . .
C8 N2 C8 C4 -126.6(19) 8_565 . . 8_565
C4 N2 C8 C4 -69(3) . . . 8_565
Cd1 N2 C8 C4 110.7(18) . . . 8_565
C4 N2 C8 C8 126.6(19) 8_565 . . 8_565
C4 N2 C8 C8 58(2) . . . 8_565
Cd1 N2 C8 C8 -123(2) . . . 8_565
C8 N2 C8 C5 -93.5(19) 8_565 . . 8_565
C4 N2 C8 C5 33.1(18) 8_565 . . 8_565
C4 N2 C8 C5 -36(3) . . . 8_565
Cd1 N2 C8 C5 143.8(14) . . . 8_565
C6 C7 C8 N2 -1(5) . . . .
C5 C7 C8 N2 -52(3) 8_565 . . .
C7 C7 C8 N2 39(3) 8_565 . . .
C6 C7 C8 C4 51(4) . . . 8_565
C5 C7 C8 C4 0(3) 8_565 . . 8_565
C7 C7 C8 C4 90.8(17) 8_565 . . 8_565
C6 C7 C8 C8 -40(3) . . . 8_565
C5 C7 C8 C8 -90.6(19) 8_565 . . 8_565
C7 C7 C8 C8 0.000(5) 8_565 . . 8_565
C6 C7 C8 C5 51(3) . . . 8_565
C7 C7 C8 C5 90.6(19) 8_565 . . 8_565
C7 C6 C9 C9 -133(2) 8_565 . . 5_665
C7 C6 C9 C9 133(2) . . . 5_665
C5 C6 C9 C9 57(3) 8_565 . . 5_665
C5 C6 C9 C9 -57(3) . . . 5_665
