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#$Date: 2023-04-19 11:47:02 +0300 (Wed, 19 Apr 2023) $
#$Revision: 282727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107085.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_8107085
loop_
_publ_author_name
'Bai, Helong'
'Zhang, Ping'
_publ_section_title
;
 Crystal structure of
 poly-[bis{μ2-N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline-κ2
 N:N′)}-(μ2-naphthalene-2,6-dicarboxylato)-(μ4-naphthalene-2,6-dicarboxylato)dicadmium(II)],
 C36H25N5O4Cd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1029
_journal_page_last               1031
_journal_paper_doi               10.1515/ncrs-2016-0034
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C36 H25 Cd N5 O4'
_chemical_formula_sum            'C36 H25 Cd N5 O4'
_chemical_formula_weight         704.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                97.858(5)
_cell_angle_beta                 98.584(5)
_cell_angle_gamma                104.798(5)
_cell_formula_units_Z            2
_cell_length_a                   9.708(5)
_cell_length_b                   10.954(5)
_cell_length_c                   15.014(5)
_cell_measurement_reflns_used    7498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      1.69
_cell_volume                     1500.6(11)
_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, 2008) [11]'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11248
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0063(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0297
_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)+(0.0509P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                6339
_reflns_number_total             7455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0034_suppl.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_sg_symbol_H-M      P-1
_cod_database_code               8107085
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0799(4) 0.1418(3) -0.04865(19) 0.0551(8) Uani 1 1 d . . .
H1 H 0.1130 0.1115 0.0030 0.066 Uiso 1 1 calc R . .
C2 C 0.0235(4) 0.0687(3) -0.13296(19) 0.0521(7) Uani 1 1 d . . .
H2 H 0.0106 -0.0189 -0.1498 0.063 Uiso 1 1 calc R . .
C3 C 0.0253(3) 0.2685(2) -0.13553(16) 0.0371(5) Uani 1 1 d . . .
H3 H 0.0122 0.3416 -0.1566 0.044 Uiso 1 1 calc R . .
C4 C -0.0751(3) 0.1157(2) -0.28399(16) 0.0339(5) Uani 1 1 d . . .
C5 C -0.0546(3) 0.0095(3) -0.33598(18) 0.0428(6) Uani 1 1 d . . .
H5 H 0.0045 -0.0359 -0.3096 0.051 Uiso 1 1 calc R . .
C6 C -0.1217(3) -0.0288(3) -0.42687(17) 0.0426(6) Uani 1 1 d . . .
H6 H -0.1057 -0.0991 -0.4617 0.051 Uiso 1 1 calc R . .
C7 C -0.2132(3) 0.0362(2) -0.46752(16) 0.0364(5) Uani 1 1 d . . .
C8 C -0.2271(3) 0.1458(2) -0.41577(17) 0.0384(5) Uani 1 1 d . . .
H8 H -0.2826 0.1935 -0.4428 0.046 Uiso 1 1 calc R . .
C9 C -0.1597(3) 0.1856(2) -0.32440(17) 0.0362(5) Uani 1 1 d . . .
H9 H -0.1711 0.2587 -0.2904 0.043 Uiso 1 1 calc R . .
C10 C -0.3456(3) 0.0594(2) -0.61679(17) 0.0373(5) Uani 1 1 d . . .
C11 C -0.4800(3) 0.0095(3) -0.67544(18) 0.0414(6) Uani 1 1 d . . .
H11 H -0.5358 -0.0730 -0.6746 0.050 Uiso 1 1 calc R . .
C12 C -0.5320(3) 0.0805(3) -0.73488(18) 0.0422(6) Uani 1 1 d . . .
H12 H -0.6213 0.0453 -0.7743 0.051 Uiso 1 1 calc R . .
C13 C -0.4516(3) 0.2032(2) -0.73568(17) 0.0375(5) Uani 1 1 d . . .
C14 C -0.3189(3) 0.2542(3) -0.6772(2) 0.0499(7) Uani 1 1 d . . .
H14 H -0.2650 0.3378 -0.6768 0.060 Uiso 1 1 calc R . .
C15 C -0.2652(3) 0.1824(3) -0.6192(2) 0.0490(7) Uani 1 1 d . . .
H15 H -0.1742 0.2171 -0.5816 0.059 Uiso 1 1 calc R . .
C16 C -0.6427(3) 0.2793(3) -0.81927(19) 0.0423(6) Uani 1 1 d . . .
H16 H -0.7197 0.2295 -0.7982 0.051 Uiso 1 1 calc R . .
C17 C -0.4229(3) 0.3644(3) -0.84062(19) 0.0450(6) Uani 1 1 d . . .
H17 H -0.3231 0.3849 -0.8380 0.054 Uiso 1 1 calc R . .
C19 C -0.3521(3) -0.1526(3) -0.58199(19) 0.0487(7) Uani 1 1 d . . .
C20 C -0.4267(3) -0.2204(3) -0.5248(3) 0.0589(8) Uani 1 1 d . . .
H20 H -0.4321 -0.1794 -0.4675 0.071 Uiso 1 1 calc R . .
C21 C -0.4940(5) -0.3515(3) -0.5541(4) 0.0926(15) Uani 1 1 d . . .
H21 H -0.5453 -0.3981 -0.5162 0.111 Uiso 1 1 calc R . .
C22 C -0.4852(7) -0.4119(4) -0.6377(5) 0.135(3) Uani 1 1 d . . .
H22 H -0.5311 -0.4992 -0.6569 0.162 Uiso 1 1 calc R . .
C23 C -0.4090(8) -0.3444(5) -0.6932(4) 0.134(3) Uani 1 1 d . . .
H23 H -0.4038 -0.3862 -0.7503 0.161 Uiso 1 1 calc R . .
C24 C -0.3394(5) -0.2145(4) -0.6656(3) 0.0845(13) Uani 1 1 d . . .
H24 H -0.2849 -0.1696 -0.7028 0.101 Uiso 1 1 calc R . .
C25 C 0.2467(3) 0.6620(2) 0.0281(2) 0.0409(6) Uani 1 1 d . . .
C26 C 0.3200(3) 0.7923(2) 0.00886(17) 0.0353(5) Uani 1 1 d . . .
C27 C 0.2563(3) 0.8399(2) -0.06475(19) 0.0423(6) Uani 1 1 d . . .
H27 H 0.1643 0.7948 -0.0979 0.051 Uiso 1 1 calc R . .
C28 C 0.3287(3) 0.9513(2) -0.08747(19) 0.0428(6) Uani 1 1 d . . .
H28 H 0.2860 0.9808 -0.1367 0.051 Uiso 1 1 calc R . .
C29 C 0.4684(3) 1.0234(2) -0.03752(17) 0.0332(5) Uani 1 1 d . . .
C30 C 0.5460(3) 1.1405(2) -0.05870(18) 0.0378(5) Uani 1 1 d . . .
H30 H 0.5051 1.1721 -0.1074 0.045 Uiso 1 1 calc R . .
C31 C 0.0700(3) 0.4015(3) 0.24761(17) 0.0408(6) Uani 1 1 d . . .
C32 C 0.0587(3) 0.4275(2) 0.34662(16) 0.0347(5) Uani 1 1 d . . .
C33 C 0.1196(3) 0.3609(3) 0.40927(17) 0.0394(6) Uani 1 1 d . . .
H33 H 0.1683 0.3028 0.3889 0.047 Uiso 1 1 calc R . .
C34 C 0.1075(3) 0.3809(2) 0.49900(17) 0.0381(5) Uani 1 1 d . . .
H34 H 0.1504 0.3383 0.5396 0.046 Uiso 1 1 calc R . .
C35 C -0.0110(3) 0.5140(2) 0.37699(16) 0.0333(5) Uani 1 1 d . . .
H35 H -0.0466 0.5608 0.3364 0.040 Uiso 1 1 calc R . .
C36 C -0.0304(2) 0.5341(2) 0.46909(16) 0.0311(5) Uani 1 1 d . . .
C18 C -0.5183(3) 0.4134(3) -0.88838(19) 0.0480(7) Uani 1 1 d . . .
H18 H -0.4937 0.4745 -0.9250 0.058 Uiso 1 1 calc R . .
N1 N 0.0813(2) 0.2671(2) -0.05055(14) 0.0402(5) Uani 1 1 d . . .
N2 N -0.0109(2) 0.15086(19) -0.18854(13) 0.0357(4) Uani 1 1 d . . .
N3 N -0.2916(3) -0.0159(2) -0.55801(15) 0.0443(5) Uani 1 1 d . . .
N4 N -0.5037(2) 0.2778(2) -0.79655(14) 0.0387(5) Uani 1 1 d . . .
N5 N -0.6557(3) 0.3610(2) -0.87553(16) 0.0452(5) Uani 1 1 d . . .
O1 O 0.3063(3) 0.6245(2) 0.09341(19) 0.0816(9) Uani 1 1 d . . .
O2 O 0.1322(2) 0.59283(18) -0.02259(16) 0.0529(5) Uani 1 1 d . . .
O3 O 0.0705(2) 0.2928(2) 0.21219(13) 0.0524(5) Uani 1 1 d . . .
O4 O 0.0782(3) 0.4951(2) 0.20553(13) 0.0572(6) Uani 1 1 d . . .
Cd1 Cd 0.135574(19) 0.425080(15) 0.073588(11) 0.03183(7) Uani 1 1 d . . .
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
C2 C1 N1 110.1(2) . .
C2 C1 H1 125.0 . .
N1 C1 H1 125.0 . .
C1 C2 N2 105.9(2) . .
C1 C2 H2 127.0 . .
N2 C2 H2 127.0 . .
N1 C3 N2 111.6(2) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
C5 C4 C9 119.8(2) . .
C5 C4 N2 119.5(2) . .
C9 C4 N2 120.6(2) . .
C6 C5 C4 120.0(2) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 121.1(2) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 118.1(2) . .
C8 C7 N3 123.3(2) . .
C6 C7 N3 118.5(2) . .
C7 C8 C9 121.2(2) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C9 C4 119.6(2) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
C15 C10 C11 118.2(2) . .
C15 C10 N3 121.2(2) . .
C11 C10 N3 120.5(2) . .
C12 C11 C10 121.1(2) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C13 C12 C11 120.0(2) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.4(2) . .
C12 C13 N4 120.7(2) . .
C14 C13 N4 119.9(2) . .
C13 C14 C15 120.7(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C10 120.5(2) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
N5 C16 N4 111.3(2) . .
N5 C16 H16 124.3 . .
N4 C16 H16 124.3 . .
C18 C17 N4 105.9(3) . .
C18 C17 H17 127.1 . .
N4 C17 H17 127.1 . .
C20 C19 C24 120.5(3) . .
C20 C19 N3 120.9(3) . .
C24 C19 N3 118.6(3) . .
C19 C20 C21 119.1(4) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 120.5(5) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 120.0(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.9(5) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C19 C24 C23 119.0(5) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
O1 C25 O2 121.2(2) . .
O1 C25 C26 118.1(3) . .
O2 C25 C26 120.7(3) . .
C30 C26 C27 119.9(2) 2_675 .
C30 C26 C25 119.4(2) 2_675 .
C27 C26 C25 120.4(2) . .
C28 C27 C26 120.4(2) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 121.2(2) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C30 C29 C28 122.7(2) . .
C30 C29 C29 118.9(3) . 2_675
C28 C29 C29 118.4(3) . 2_675
C26 C30 C29 121.1(2) 2_675 .
C26 C30 H30 119.4 2_675 .
C29 C30 H30 119.4 . .
O3 C31 O4 124.3(2) . .
O3 C31 C32 119.4(2) . .
O4 C31 C32 116.3(2) . .
C35 C32 C33 119.5(2) . .
C35 C32 C31 120.7(2) . .
C33 C32 C31 119.8(2) . .
C34 C33 C32 120.7(2) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C36 120.6(2) . 2_566
C33 C34 H34 119.7 . .
C36 C34 H34 119.7 2_566 .
C32 C35 C36 121.4(2) . .
C32 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C34 C36 C35 122.3(2) 2_566 .
C34 C36 C36 119.3(3) 2_566 2_566
C35 C36 C36 118.4(3) . 2_566
C17 C18 N5 110.6(2) . .
C17 C18 H18 124.7 . .
N5 C18 H18 124.7 . .
C3 N1 C1 105.5(2) . .
C3 N1 Cd1 128.52(16) . .
C1 N1 Cd1 125.32(17) . .
C3 N2 C2 106.9(2) . .
C3 N2 C4 127.4(2) . .
C2 N2 C4 125.8(2) . .
C7 N3 C10 122.7(2) . .
C7 N3 C19 117.8(2) . .
C10 N3 C19 117.3(2) . .
C16 N4 C17 107.0(2) . .
C16 N4 C13 125.7(2) . .
C17 N4 C13 127.3(2) . .
C16 N5 C18 105.2(2) . .
C16 N5 Cd1 127.7(2) . 1_454
C18 N5 Cd1 126.54(18) . 1_454
C25 O1 Cd1 96.75(18) . .
C25 O2 Cd1 88.96(17) . .
C25 O2 Cd1 143.28(19) . 2_565
Cd1 O2 Cd1 104.96(7) . 2_565
C31 O4 Cd1 103.68(17) . .
O4 Cd1 N1 146.69(9) . .
O4 Cd1 O1 87.36(10) . .
N1 Cd1 O1 125.67(10) . .
O4 Cd1 N5 101.79(8) . 1_656
N1 Cd1 N5 88.38(8) . 1_656
O1 Cd1 N5 82.30(10) . 1_656
O4 Cd1 O2 107.02(8) . .
N1 Cd1 O2 92.40(8) . .
O1 Cd1 O2 53.10(8) . .
N5 Cd1 O2 124.14(8) 1_656 .
O4 Cd1 O2 78.80(8) . 2_565
N1 Cd1 O2 80.54(8) . 2_565
O1 Cd1 O2 119.13(8) . 2_565
N5 Cd1 O2 158.48(8) 1_656 2_565
O2 Cd1 O2 75.04(7) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.354(4) .
C1 N1 1.373(3) .
C1 H1 0.9300 .
C2 N2 1.376(3) .
C2 H2 0.9300 .
C3 N1 1.314(3) .
C3 N2 1.350(3) .
C3 H3 0.9300 .
C4 C5 1.385(3) .
C4 C9 1.388(3) .
C4 N2 1.432(3) .
C5 C6 1.379(3) .
C5 H5 0.9300 .
C6 C7 1.396(3) .
C6 H6 0.9300 .
C7 C8 1.386(3) .
C7 N3 1.417(3) .
C8 C9 1.387(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.382(4) .
C10 C11 1.392(3) .
C10 N3 1.420(3) .
C11 C12 1.383(4) .
C11 H11 0.9300 .
C12 C13 1.374(4) .
C12 H12 0.9300 .
C13 C14 1.380(4) .
C13 N4 1.427(3) .
C14 C15 1.381(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N5 1.328(3) .
C16 N4 1.347(4) .
C16 H16 0.9300 .
C17 C18 1.349(4) .
C17 N4 1.378(3) .
C17 H17 0.9300 .
C19 C20 1.378(5) .
C19 C24 1.381(5) .
C19 N3 1.434(3) .
C20 C21 1.394(5) .
C20 H20 0.9300 .
C21 C22 1.362(8) .
C21 H21 0.9300 .
C22 C23 1.364(9) .
C22 H22 0.9300 .
C23 C24 1.385(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O1 1.236(3) .
C25 O2 1.244(3) .
C25 C26 1.510(3) .
C26 C30 1.365(4) 2_675
C26 C27 1.413(4) .
C27 C28 1.359(4) .
C27 H27 0.9300 .
C28 C29 1.418(3) .
C28 H28 0.9300 .
C29 C30 1.415(3) .
C29 C29 1.422(5) 2_675
C30 C26 1.365(4) 2_675
C30 H30 0.9300 .
C31 O3 1.238(3) .
C31 O4 1.268(3) .
C31 C32 1.501(3) .
C32 C35 1.366(3) .
C32 C33 1.417(3) .
C33 C34 1.363(3) .
C33 H33 0.9300 .
C34 C36 1.414(3) 2_566
C34 H34 0.9300 .
C35 C36 1.418(3) .
C35 H35 0.9300 .
C36 C34 1.414(3) 2_566
C36 C36 1.420(4) 2_566
C18 N5 1.365(4) .
C18 H18 0.9300 .
N1 Cd1 2.260(2) .
N5 Cd1 2.365(2) 1_454
O1 Cd1 2.331(2) .
O2 Cd1 2.491(2) .
O2 Cd1 2.547(2) 2_565
O4 Cd1 2.226(2) .
Cd1 N5 2.365(2) 1_656
Cd1 O2 2.547(2) 2_565
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 C1 C2 N2 0.1(4) . . . .
C9 C4 C5 C6 -2.0(4) . . . .
N2 C4 C5 C6 176.9(2) . . . .
C4 C5 C6 C7 -1.3(4) . . . .
C5 C6 C7 C8 4.3(4) . . . .
C5 C6 C7 N3 -173.1(3) . . . .
C6 C7 C8 C9 -4.1(4) . . . .
N3 C7 C8 C9 173.2(2) . . . .
C7 C8 C9 C4 0.8(4) . . . .
C5 C4 C9 C8 2.3(4) . . . .
N2 C4 C9 C8 -176.6(2) . . . .
C15 C10 C11 C12 0.2(4) . . . .
N3 C10 C11 C12 -178.1(3) . . . .
C10 C11 C12 C13 -1.0(4) . . . .
C11 C12 C13 C14 0.3(4) . . . .
C11 C12 C13 N4 -180.0(2) . . . .
C12 C13 C14 C15 1.2(5) . . . .
N4 C13 C14 C15 -178.5(3) . . . .
C13 C14 C15 C10 -2.0(5) . . . .
C11 C10 C15 C14 1.3(4) . . . .
N3 C10 C15 C14 179.6(3) . . . .
C24 C19 C20 C21 -2.5(5) . . . .
N3 C19 C20 C21 174.7(3) . . . .
C19 C20 C21 C22 0.5(6) . . . .
C20 C21 C22 C23 0.6(8) . . . .
C21 C22 C23 C24 0.3(9) . . . .
C20 C19 C24 C23 3.3(5) . . . .
N3 C19 C24 C23 -174.0(4) . . . .
C22 C23 C24 C19 -2.2(8) . . . .
O1 C25 C26 C30 5.3(4) . . . 2_675
O2 C25 C26 C30 -172.2(3) . . . 2_675
O1 C25 C26 C27 -179.8(3) . . . .
O2 C25 C26 C27 2.7(4) . . . .
C30 C26 C27 C28 1.2(4) 2_675 . . .
C25 C26 C27 C28 -173.7(3) . . . .
C26 C27 C28 C29 -0.9(4) . . . .
C27 C28 C29 C30 -179.3(3) . . . .
C27 C28 C29 C29 -0.1(5) . . . 2_675
C28 C29 C30 C26 179.7(3) . . . 2_675
C29 C29 C30 C26 0.5(4) 2_675 . . 2_675
O3 C31 C32 C35 -147.5(3) . . . .
O4 C31 C32 C35 32.3(4) . . . .
O3 C31 C32 C33 31.8(4) . . . .
O4 C31 C32 C33 -148.4(3) . . . .
C35 C32 C33 C34 0.9(4) . . . .
C31 C32 C33 C34 -178.4(2) . . . .
C32 C33 C34 C36 1.8(4) . . . 2_566
C33 C32 C35 C36 -3.2(4) . . . .
C31 C32 C35 C36 176.1(2) . . . .
C32 C35 C36 C34 -177.3(2) . . . 2_566
C32 C35 C36 C36 2.8(4) . . . 2_566
N4 C17 C18 N5 0.2(3) . . . .
N2 C3 N1 C1 -0.5(3) . . . .
N2 C3 N1 Cd1 -171.28(17) . . . .
C2 C1 N1 C3 0.3(4) . . . .
C2 C1 N1 Cd1 171.4(2) . . . .
N1 C3 N2 C2 0.5(3) . . . .
N1 C3 N2 C4 179.6(2) . . . .
C1 C2 N2 C3 -0.4(3) . . . .
C1 C2 N2 C4 -179.4(3) . . . .
C5 C4 N2 C3 154.8(3) . . . .
C9 C4 N2 C3 -26.3(4) . . . .
C5 C4 N2 C2 -26.3(4) . . . .
C9 C4 N2 C2 152.6(3) . . . .
C8 C7 N3 C10 25.3(4) . . . .
C6 C7 N3 C10 -157.4(3) . . . .
C8 C7 N3 C19 -137.4(3) . . . .
C6 C7 N3 C19 39.9(4) . . . .
C15 C10 N3 C7 39.6(4) . . . .
C11 C10 N3 C7 -142.2(3) . . . .
C15 C10 N3 C19 -157.6(3) . . . .
C11 C10 N3 C19 20.6(4) . . . .
C20 C19 N3 C7 46.0(4) . . . .
C24 C19 N3 C7 -136.7(3) . . . .
C20 C19 N3 C10 -117.7(3) . . . .
C24 C19 N3 C10 59.6(4) . . . .
N5 C16 N4 C17 0.4(3) . . . .
N5 C16 N4 C13 178.4(2) . . . .
C18 C17 N4 C16 -0.4(3) . . . .
C18 C17 N4 C13 -178.3(2) . . . .
C12 C13 N4 C16 38.0(4) . . . .
C14 C13 N4 C16 -142.3(3) . . . .
C12 C13 N4 C17 -144.4(3) . . . .
C14 C13 N4 C17 35.3(4) . . . .
N4 C16 N5 C18 -0.2(3) . . . .
N4 C16 N5 Cd1 -172.38(17) . . . 1_454
C17 C18 N5 C16 0.0(3) . . . .
C17 C18 N5 Cd1 172.27(19) . . . 1_454
O2 C25 O1 Cd1 -1.1(3) . . . .
C26 C25 O1 Cd1 -178.61(19) . . . .
O1 C25 O2 Cd1 1.0(3) . . . .
C26 C25 O2 Cd1 178.5(2) . . . .
O1 C25 O2 Cd1 115.1(3) . . . 2_565
C26 C25 O2 Cd1 -67.5(4) . . . 2_565
O3 C31 O4 Cd1 -10.7(3) . . . .
C32 C31 O4 Cd1 169.41(18) . . . .
C31 O4 Cd1 N1 51.7(2) . . . .
C31 O4 Cd1 O1 -135.26(19) . . . .
C31 O4 Cd1 N5 -53.7(2) . . . 1_656
C31 O4 Cd1 O2 174.73(17) . . . .
C31 O4 Cd1 O2 104.35(19) . . . 2_565
C3 N1 Cd1 O4 108.4(3) . . . .
C1 N1 Cd1 O4 -60.6(3) . . . .
C3 N1 Cd1 O1 -63.0(3) . . . .
C1 N1 Cd1 O1 127.9(2) . . . .
C3 N1 Cd1 N5 -142.3(2) . . . 1_656
C1 N1 Cd1 N5 48.6(3) . . . 1_656
C3 N1 Cd1 O2 -18.2(2) . . . .
C1 N1 Cd1 O2 172.7(3) . . . .
C3 N1 Cd1 O2 56.2(2) . . . 2_565
C1 N1 Cd1 O2 -112.9(3) . . . 2_565
C25 O1 Cd1 O4 -113.1(2) . . . .
C25 O1 Cd1 N1 62.3(2) . . . .
C25 O1 Cd1 N5 144.7(2) . . . 1_656
C25 O1 Cd1 O2 0.58(18) . . . .
C25 O1 Cd1 O2 -37.4(2) . . . 2_565
C25 O2 Cd1 O4 72.56(18) . . . .
Cd1 O2 Cd1 O4 -73.02(10) 2_565 . . .
C25 O2 Cd1 N1 -134.87(17) . . . .
Cd1 O2 Cd1 N1 79.54(9) 2_565 . . .
C25 O2 Cd1 O1 -0.58(17) . . . .
Cd1 O2 Cd1 O1 -146.16(14) 2_565 . . .
C25 O2 Cd1 N5 -45.2(2) . . . 1_656
Cd1 O2 Cd1 N5 169.21(8) 2_565 . . 1_656
C25 O2 Cd1 O2 145.6(2) . . . 2_565
Cd1 O2 Cd1 O2 0.0 2_565 . . 2_565
