#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006362.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_7006362
loop_
_publ_author_name
'Ding, Bin'
'Yi, Long'
'Wang, Ying'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
'Jiang, Zong-Hui'
'Song, Hai-Bin'
'Wang, Hong-Gen'
_publ_section_title
;
 Synthesis of a series of 4-pyridyl-1,2,4-triazole-containing
 cadmium(II) luminescent complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              665
_journal_page_last               675
_journal_paper_doi               10.1039/b508332j
_journal_year                    2006
_chemical_formula_sum            'C22 H13 Cd2 N20 O0.5'
_chemical_formula_weight         790.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.1800(10)
_cell_angle_beta                 93.100(2)
_cell_angle_gamma                96.835(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7347(10)
_cell_length_b                   13.7682(17)
_cell_length_c                   14.1403(18)
_cell_measurement_reflns_used    4790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.61
_cell_volume                     1386.5(3)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX II 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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7588
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.757266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PALE-RED
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0213
_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)+(0.0286P)²+0.6473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                4306
_reflns_number_total             4858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508332j.txt
_cod_data_source_block           50317d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22 H13 Cd2 N20 O0.50'
_cod_database_code               7006362
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
Cd1 Cd 0.0000 0.0000 0.0000 0.02520(7) Uani 1 2 d S . .
Cd2 Cd 0.13255(2) 0.511342(14) 0.706330(14) 0.02790(7) Uani 1 1 d . . .
Cd3 Cd 0.5000 0.0000 0.5000 0.04515(9) Uani 1 2 d S . .
N1 N -0.1265(3) 0.11125(17) 0.93355(17) 0.0335(5) Uani 1 1 d . . .
N2 N -0.3043(3) 0.09591(19) 0.9068(2) 0.0462(6) Uani 1 1 d . . .
N3 N -0.1882(3) 0.24521(16) 0.89780(17) 0.0320(5) Uani 1 1 d . . .
N4 N -0.0495(3) 0.46569(16) 0.81757(16) 0.0308(5) Uani 1 1 d . . .
N5 N 0.0552(3) 0.35078(17) 0.57541(16) 0.0329(5) Uani 1 1 d . . .
N6 N 0.1703(3) 0.27784(19) 0.55419(19) 0.0479(6) Uani 1 1 d . . .
N7 N -0.0305(3) 0.23269(16) 0.42386(15) 0.0291(5) Uani 1 1 d . . .
N8 N -0.1366(3) 0.07527(16) 0.15050(16) 0.0309(5) Uani 1 1 d . . .
N9 N -0.2729(4) -0.0346(2) 0.3972(3) 0.0653(8) Uani 1 1 d . . .
N10 N -0.0259(4) -0.1038(3) 0.3120(2) 0.0727(9) Uani 1 1 d . . .
N11 N 0.2837(5) -0.0273(3) 0.3635(2) 0.0681(8) Uani 1 1 d . . .
N12 N 0.5548(4) 0.1791(2) 0.5411(2) 0.0558(7) Uani 1 1 d . . .
N13 N 0.5752(4) 0.3506(3) 0.6736(3) 0.1120(17) Uani 1 1 d . . .
N14 N 0.3519(4) 0.4396(2) 0.7709(2) 0.0527(7) Uani 1 1 d . . .
N15 N 0.2361(3) 0.67133(18) 0.84255(19) 0.0443(6) Uani 1 1 d . . .
N16 N 0.5426(3) 0.7174(2) 0.9129(2) 0.0579(8) Uani 1 1 d . . .
N17 N 0.7636(3) 0.86607(19) 0.93296(19) 0.0437(6) Uani 1 1 d . . .
N18 N -0.0977(3) 0.5760(2) 0.6552(2) 0.0435(6) Uani 1 1 d . . .
N19 N -0.3645(3) 0.6519(2) 0.6468(3) 0.0621(8) Uani 1 1 d . . .
N20 N -0.6672(3) 0.5657(2) 0.6110(2) 0.0471(6) Uani 1 1 d . . .
C1 C -0.0667(3) 0.3709(2) 0.8251(2) 0.0316(6) Uani 1 1 d . . .
H1 H -0.0049 0.3199 0.7849 0.038 Uiso 1 1 calc R . .
C2 C -0.1427(4) 0.5365(2) 0.8740(2) 0.0356(6) Uani 1 1 d . . .
H2 H -0.1331 0.6019 0.8679 0.043 Uiso 1 1 calc R . .
C3 C -0.2519(4) 0.5180(2) 0.9405(2) 0.0429(7) Uani 1 1 d . . .
H3 H -0.3146 0.5697 0.9785 0.051 Uiso 1 1 calc R . .
C4 C -0.2676(4) 0.4212(2) 0.9504(2) 0.0405(7) Uani 1 1 d . . .
H4 H -0.3393 0.4064 0.9957 0.049 Uiso 1 1 calc R . .
C5 C -0.1734(3) 0.3469(2) 0.8908(2) 0.0305(6) Uani 1 1 d . . .
C6 C -0.0620(4) 0.2002(2) 0.9277(2) 0.0375(6) Uani 1 1 d . . .
H6 H 0.0558 0.2289 0.9422 0.045 Uiso 1 1 calc R . .
C7 C -0.3364(4) 0.1770(2) 0.8864(3) 0.0470(8) Uani 1 1 d . . .
H7 H -0.4473 0.1870 0.8665 0.056 Uiso 1 1 calc R . .
C8 C -0.0472(3) 0.13244(19) 0.24145(19) 0.0307(6) Uani 1 1 d . . .
H8 H 0.0745 0.1430 0.2468 0.037 Uiso 1 1 calc R . .
C9 C -0.3111(3) 0.0625(2) 0.1448(2) 0.0335(6) Uani 1 1 d . . .
H9 H -0.3743 0.0229 0.0819 0.040 Uiso 1 1 calc R . .
C10 C -0.4017(4) 0.1049(2) 0.2268(2) 0.0370(6) Uani 1 1 d . . .
H10 H -0.5235 0.0945 0.2193 0.044 Uiso 1 1 calc R . .
C11 C -0.3108(3) 0.1629(2) 0.3204(2) 0.0327(6) Uani 1 1 d . . .
H11 H -0.3689 0.1926 0.3775 0.039 Uiso 1 1 calc R . .
C12 C -0.1301(3) 0.17583(19) 0.32702(18) 0.0284(5) Uani 1 1 d . . .
C13 C 0.1166(4) 0.2094(2) 0.4635(2) 0.0467(8) Uani 1 1 d . . .
H13 H 0.1713 0.1517 0.4299 0.056 Uiso 1 1 calc R . .
C14 C -0.0621(3) 0.3221(2) 0.49706(19) 0.0314(6) Uani 1 1 d . . .
H14 H -0.1546 0.3580 0.4922 0.038 Uiso 1 1 calc R . .
C15 C -0.1523(5) -0.0639(3) 0.3617(3) 0.0527(8) Uani 1 1 d . . .
C16 C 0.1365(5) -0.0613(3) 0.3434(2) 0.0509(8) Uani 1 1 d . . .
C17 C 0.5531(4) 0.2571(3) 0.6045(3) 0.0549(8) Uani 1 1 d . . .
C18 C 0.4479(5) 0.3923(3) 0.7225(3) 0.0595(10) Uani 1 1 d . . .
C19 C 0.3809(4) 0.6984(2) 0.8734(2) 0.0344(6) Uani 1 1 d . . .
C20 C 0.6530(4) 0.7986(2) 0.9207(2) 0.0347(6) Uani 1 1 d . . .
C21 C -0.2279(4) 0.6056(2) 0.6496(2) 0.0367(6) Uani 1 1 d . . .
C22 C -0.5221(4) 0.6010(2) 0.6271(2) 0.0382(6) Uani 1 1 d . . .
O1 O 0.3027(7) 0.2622(4) 0.8468(4) 0.0725(14) Uani 0.50 1 d P . .
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
_geom_angle_publ_flag
N17 Cd1 N17 180.0(2) 2_666 1_444 ?
N17 Cd1 N1 92.86(8) 2_666 2_556 ?
N17 Cd1 N1 87.14(8) 1_444 2_556 ?
N17 Cd1 N1 87.14(8) 2_666 1_554 ?
N17 Cd1 N1 92.86(8) 1_444 1_554 ?
N1 Cd1 N1 180.00(8) 2_556 1_554 ?
N17 Cd1 N8 90.78(8) 2_666 2 ?
N17 Cd1 N8 89.22(8) 1_444 2 ?
N1 Cd1 N8 88.27(8) 2_556 2 ?
N1 Cd1 N8 91.73(8) 1_554 2 ?
N17 Cd1 N8 89.22(8) 2_666 . ?
N17 Cd1 N8 90.78(8) 1_444 . ?
N1 Cd1 N8 91.73(8) 2_556 . ?
N1 Cd1 N8 88.27(8) 1_554 . ?
N8 Cd1 N8 180.00(11) 2 . ?
N18 Cd2 N5 91.69(9) . . ?
N18 Cd2 N20 96.06(9) . 1_655 ?
N5 Cd2 N20 90.95(9) . 1_655 ?
N18 Cd2 N15 93.23(9) . . ?
N5 Cd2 N15 174.91(8) . . ?
N20 Cd2 N15 87.25(9) 1_655 . ?
N18 Cd2 N14 174.00(10) . . ?
N5 Cd2 N14 88.71(8) . . ?
N20 Cd2 N14 89.92(10) 1_655 . ?
N15 Cd2 N14 86.53(9) . . ?
N18 Cd2 N4 87.32(8) . . ?
N5 Cd2 N4 93.69(8) . . ?
N20 Cd2 N4 174.18(8) 1_655 . ?
N15 Cd2 N4 87.83(8) . . ?
N14 Cd2 N4 86.68(9) . . ?
N12 Cd3 N12 180.0 . 2_656 ?
N12 Cd3 N9 94.23(10) . 1_655 ?
N12 Cd3 N9 85.77(10) 2_656 1_655 ?
N12 Cd3 N9 85.77(10) . 2_556 ?
N12 Cd3 N9 94.23(10) 2_656 2_556 ?
N9 Cd3 N9 180.000(1) 1_655 2_556 ?
N12 Cd3 N11 93.69(11) . . ?
N12 Cd3 N11 86.31(11) 2_656 . ?
N9 Cd3 N11 94.66(12) 1_655 . ?
N9 Cd3 N11 85.34(12) 2_556 . ?
N12 Cd3 N11 86.31(11) . 2_656 ?
N12 Cd3 N11 93.69(11) 2_656 2_656 ?
N9 Cd3 N11 85.34(12) 1_655 2_656 ?
N9 Cd3 N11 94.66(12) 2_556 2_656 ?
N11 Cd3 N11 180.000(1) . 2_656 ?
C6 N1 N2 107.4(2) . . ?
C6 N1 Cd1 131.12(18) . 1_556 ?
N2 N1 Cd1 120.82(16) . 1_556 ?
C7 N2 N1 106.1(2) . . ?
C6 N3 C7 103.9(2) . . ?
C6 N3 C5 128.1(2) . . ?
C7 N3 C5 127.7(2) . . ?
C2 N4 C1 118.1(2) . . ?
C2 N4 Cd2 118.78(17) . . ?
C1 N4 Cd2 123.15(17) . . ?
C14 N5 N6 107.8(2) . . ?
C14 N5 Cd2 130.03(17) . . ?
N6 N5 Cd2 119.68(15) . . ?
C13 N6 N5 106.2(2) . . ?
C14 N7 C13 104.3(2) . . ?
C14 N7 C12 127.5(2) . . ?
C13 N7 C12 128.3(2) . . ?
C9 N8 C8 117.8(2) . . ?
C9 N8 Cd1 118.93(16) . . ?
C8 N8 Cd1 123.27(17) . . ?
C15 N9 Cd3 163.5(3) . 1_455 ?
C15 N10 C16 121.0(3) . . ?
C16 N11 Cd3 135.9(3) . . ?
C17 N12 Cd3 143.1(3) . . ?
C17 N13 C18 122.7(4) . . ?
C18 N14 Cd2 123.8(3) . . ?
C19 N15 Cd2 123.4(2) . . ?
C20 N16 C19 125.0(3) . . ?
C20 N17 Cd1 164.8(2) . 1_666 ?
C21 N18 Cd2 163.6(2) . . ?
C22 N19 C21 122.0(3) . . ?
C22 N20 Cd2 133.6(2) . 1_455 ?
N4 C1 C5 121.7(2) . . ?
N4 C1 H1 119.1 . . ?
C5 C1 H1 119.1 . . ?
N4 C2 C3 123.4(2) . . ?
N4 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C1 C5 C4 120.0(2) . . ?
C1 C5 N3 120.5(2) . . ?
C4 C5 N3 119.5(2) . . ?
N1 C6 N3 111.0(2) . . ?
N1 C6 H6 124.5 . . ?
N3 C6 H6 124.5 . . ?
N2 C7 N3 111.6(3) . . ?
N2 C7 H7 124.2 . . ?
N3 C7 H7 124.2 . . ?
N8 C8 C12 121.9(2) . . ?
N8 C8 H8 119.1 . . ?
C12 C8 H8 119.1 . . ?
N8 C9 C10 123.2(2) . . ?
N8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C8 C12 C11 120.0(2) . . ?
C8 C12 N7 120.4(2) . . ?
C11 C12 N7 119.5(2) . . ?
N6 C13 N7 111.3(3) . . ?
N6 C13 H13 124.3 . . ?
N7 C13 H13 124.3 . . ?
N5 C14 N7 110.4(2) . . ?
N5 C14 H14 124.8 . . ?
N7 C14 H14 124.8 . . ?
N9 C15 N10 173.5(4) . . ?
N11 C16 N10 174.6(4) . . ?
N12 C17 N13 171.0(4) . . ?
N14 C18 N13 171.5(4) . . ?
N15 C19 N16 171.5(3) . . ?
N17 C20 N16 172.3(3) . . ?
N18 C21 N19 172.4(3) . . ?
N20 C22 N19 173.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N17 2.321(2) 2_666 ?
Cd1 N17 2.321(2) 1_444 ?
Cd1 N1 2.342(2) 2_556 ?
Cd1 N1 2.342(2) 1_554 ?
Cd1 N8 2.372(2) 2 ?
Cd1 N8 2.372(2) . ?
Cd2 N18 2.278(2) . ?
Cd2 N5 2.298(2) . ?
Cd2 N20 2.336(3) 1_655 ?
Cd2 N15 2.356(2) . ?
Cd2 N14 2.360(3) . ?
Cd2 N4 2.365(2) . ?
Cd3 N12 2.300(3) . ?
Cd3 N12 2.300(3) 2_656 ?
Cd3 N9 2.324(3) 1_655 ?
Cd3 N9 2.324(3) 2_556 ?
Cd3 N11 2.375(3) . ?
Cd3 N11 2.375(3) 2_656 ?
N1 C6 1.300(3) . ?
N1 N2 1.377(3) . ?
N1 Cd1 2.342(2) 1_556 ?
N2 C7 1.296(4) . ?
N3 C6 1.343(3) . ?
N3 C7 1.355(4) . ?
N3 C5 1.431(3) . ?
N4 C2 1.332(3) . ?
N4 C1 1.339(3) . ?
N5 C14 1.302(3) . ?
N5 N6 1.383(3) . ?
N6 C13 1.296(4) . ?
N7 C14 1.350(3) . ?
N7 C13 1.364(3) . ?
N7 C12 1.431(3) . ?
N8 C9 1.335(3) . ?
N8 C8 1.340(3) . ?
N9 C15 1.130(4) . ?
N9 Cd3 2.324(3) 1_455 ?
N10 C15 1.295(4) . ?
N10 C16 1.302(5) . ?
N11 C16 1.157(5) . ?
N12 C17 1.125(4) . ?
N13 C17 1.289(5) . ?
N13 C18 1.304(5) . ?
N14 C18 1.136(4) . ?
N15 C19 1.146(4) . ?
N16 C20 1.290(4) . ?
N16 C19 1.298(4) . ?
N17 C20 1.142(3) . ?
N17 Cd1 2.321(2) 1_666 ?
N18 C21 1.140(3) . ?
N19 C22 1.294(4) . ?
N19 C21 1.303(4) . ?
N20 C22 1.145(4) . ?
N20 Cd2 2.336(3) 1_455 ?
C1 C5 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C12 1.373(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 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
_geom_torsion_publ_flag
C6 N1 N2 C7 -0.1(3) . . . . ?
Cd1 N1 N2 C7 171.5(2) 1_556 . . . ?
N18 Cd2 N4 C2 -46.3(2) . . . . ?
N5 Cd2 N4 C2 -137.80(19) . . . . ?
N20 Cd2 N4 C2 79.4(8) 1_655 . . . ?
N15 Cd2 N4 C2 47.1(2) . . . . ?
N14 Cd2 N4 C2 133.7(2) . . . . ?
N18 Cd2 N4 C1 132.2(2) . . . . ?
N5 Cd2 N4 C1 40.6(2) . . . . ?
N20 Cd2 N4 C1 -102.1(8) 1_655 . . . ?
N15 Cd2 N4 C1 -134.5(2) . . . . ?
N14 Cd2 N4 C1 -47.8(2) . . . . ?
N18 Cd2 N5 C14 8.9(2) . . . . ?
N20 Cd2 N5 C14 -87.2(2) 1_655 . . . ?
N15 Cd2 N5 C14 -156.5(8) . . . . ?
N14 Cd2 N5 C14 -177.1(2) . . . . ?
N4 Cd2 N5 C14 96.3(2) . . . . ?
N18 Cd2 N5 N6 168.6(2) . . . . ?
N20 Cd2 N5 N6 72.5(2) 1_655 . . . ?
N15 Cd2 N5 N6 3.3(10) . . . . ?
N14 Cd2 N5 N6 -17.4(2) . . . . ?
N4 Cd2 N5 N6 -104.0(2) . . . . ?
C14 N5 N6 C13 0.5(3) . . . . ?
Cd2 N5 N6 C13 -163.3(2) . . . . ?
N17 Cd1 N8 C9 150.64(19) 2_666 . . . ?
N17 Cd1 N8 C9 -29.36(19) 1_444 . . . ?
N1 Cd1 N8 C9 -116.52(19) 2_556 . . . ?
N1 Cd1 N8 C9 63.48(19) 1_554 . . . ?
N8 Cd1 N8 C9 -10(100) 2 . . . ?
N17 Cd1 N8 C8 -27.8(2) 2_666 . . . ?
N17 Cd1 N8 C8 152.2(2) 1_444 . . . ?
N1 Cd1 N8 C8 65.0(2) 2_556 . . . ?
N1 Cd1 N8 C8 -115.0(2) 1_554 . . . ?
N8 Cd1 N8 C8 172(100) 2 . . . ?
N12 Cd3 N11 C16 -120.3(4) . . . . ?
N12 Cd3 N11 C16 59.7(4) 2_656 . . . ?
N9 Cd3 N11 C16 145.2(4) 1_655 . . . ?
N9 Cd3 N11 C16 -34.8(4) 2_556 . . . ?
N11 Cd3 N11 C16 18(100) 2_656 . . . ?
N12 Cd3 N12 C17 52(100) 2_656 . . . ?
N9 Cd3 N12 C17 -144.7(5) 1_655 . . . ?
N9 Cd3 N12 C17 35.3(5) 2_556 . . . ?
N11 Cd3 N12 C17 120.4(5) . . . . ?
N11 Cd3 N12 C17 -59.6(5) 2_656 . . . ?
N18 Cd2 N14 C18 141.9(8) . . . . ?
N5 Cd2 N14 C18 48.1(3) . . . . ?
N20 Cd2 N14 C18 -42.9(3) 1_655 . . . ?
N15 Cd2 N14 C18 -130.1(3) . . . . ?
N4 Cd2 N14 C18 141.9(3) . . . . ?
N18 Cd2 N15 C19 -150.5(3) . . . . ?
N5 Cd2 N15 C19 14.8(11) . . . . ?
N20 Cd2 N15 C19 -54.5(3) 1_655 . . . ?
N14 Cd2 N15 C19 35.5(3) . . . . ?
N4 Cd2 N15 C19 122.3(3) . . . . ?
N5 Cd2 N18 C21 106.4(9) . . . . ?
N20 Cd2 N18 C21 -162.5(9) 1_655 . . . ?
N15 Cd2 N18 C21 -74.9(9) . . . . ?
N14 Cd2 N18 C21 12.7(15) . . . . ?
N4 Cd2 N18 C21 12.8(9) . . . . ?
C2 N4 C1 C5 -1.7(4) . . . . ?
Cd2 N4 C1 C5 179.84(18) . . . . ?
C1 N4 C2 C3 1.4(4) . . . . ?
Cd2 N4 C2 C3 179.9(2) . . . . ?
N4 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
N4 C1 C5 C4 0.7(4) . . . . ?
N4 C1 C5 N3 -179.5(2) . . . . ?
C3 C4 C5 C1 0.7(4) . . . . ?
C3 C4 C5 N3 -179.1(3) . . . . ?
C6 N3 C5 C1 62.3(4) . . . . ?
C7 N3 C5 C1 -125.4(3) . . . . ?
C6 N3 C5 C4 -117.8(3) . . . . ?
C7 N3 C5 C4 54.4(4) . . . . ?
N2 N1 C6 N3 -0.2(3) . . . . ?
Cd1 N1 C6 N3 -170.57(17) 1_556 . . . ?
C7 N3 C6 N1 0.4(3) . . . . ?
C5 N3 C6 N1 174.1(2) . . . . ?
N1 N2 C7 N3 0.4(4) . . . . ?
C6 N3 C7 N2 -0.5(4) . . . . ?
C5 N3 C7 N2 -174.2(3) . . . . ?
C9 N8 C8 C12 0.9(4) . . . . ?
Cd1 N8 C8 C12 179.37(18) . . . . ?
C8 N8 C9 C10 0.0(4) . . . . ?
Cd1 N8 C9 C10 -178.5(2) . . . . ?
N8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
N8 C8 C12 C11 -1.4(4) . . . . ?
N8 C8 C12 N7 177.3(2) . . . . ?
C10 C11 C12 C8 0.8(4) . . . . ?
C10 C11 C12 N7 -177.8(2) . . . . ?
C14 N7 C12 C8 140.2(3) . . . . ?
C13 N7 C12 C8 -40.0(4) . . . . ?
C14 N7 C12 C11 -41.1(4) . . . . ?
C13 N7 C12 C11 138.6(3) . . . . ?
N5 N6 C13 N7 -0.8(4) . . . . ?
C14 N7 C13 N6 0.7(4) . . . . ?
C12 N7 C13 N6 -179.1(3) . . . . ?
N6 N5 C14 N7 -0.1(3) . . . . ?
Cd2 N5 C14 N7 161.50(17) . . . . ?
C13 N7 C14 N5 -0.4(3) . . . . ?
C12 N7 C14 N5 179.4(2) . . . . ?
Cd3 N9 C15 N10 114(3) 1_455 . . . ?
C16 N10 C15 N9 164(3) . . . . ?
Cd3 N11 C16 N10 -140(4) . . . . ?
C15 N10 C16 N11 -156(4) . . . . ?
Cd3 N12 C17 N13 133(3) . . . . ?
C18 N13 C17 N12 167(3) . . . . ?
Cd2 N14 C18 N13 106(3) . . . . ?
C17 N13 C18 N14 -177(3) . . . . ?
Cd2 N15 C19 N16 -67(2) . . . . ?
C20 N16 C19 N15 -174(2) . . . . ?
Cd1 N17 C20 N16 -42(3) 1_666 . . . ?
C19 N16 C20 N17 178(2) . . . . ?
Cd2 N18 C21 N19 109(2) . . . . ?
C22 N19 C21 N18 -177(2) . . . . ?
Cd2 N20 C22 N19 -104(3) 1_455 . . . ?
C21 N19 C22 N20 179(100) . . . . ?
