#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/38/2223895.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223895
loop_
_publ_author_name
'Li, Hong Liang'
_publ_section_title
;Bis[2-(1H-1,2,4-triazol-1-yl-κN²)-1,10-phenanthroline-κ²N,N']cadmium(II)
 bis(perchlorate)
;
_journal_coeditor_code           LH2911
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_paper_doi               10.1107/S1600536809038768
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C14 H9 N5)2] (Cl O4)2'
_chemical_formula_moiety         'C28 H18 Cd N10 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C28 H18 Cd Cl2 N10 O8'
_chemical_formula_weight         805.82
_chemical_name_systematic
;
Bis[2-(1H-1,2,4-triazol-1-yl-κN¹)-1,10-phenanthroline-
κ²N,N']cadmium(II) bis(perchlorate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.482(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.894(3)
_cell_length_b                   26.153(5)
_cell_length_c                   15.574(3)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6515
_cell_measurement_theta_min      2.5785
_cell_volume                     6048(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17197
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0899P)²+4.5706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4596
_reflns_number_total             6543
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2911.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223895
_cod_database_fobs_code          2223895
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5127(3) 0.1182(2) 0.4227(5) 0.0694(16) Uani d . 1 . .
H H1 0.5150 0.1532 0.4338 0.083 Uiso calc R 1 . .
C C2 0.5935(4) 0.0909(3) 0.4576(5) 0.0799(19) Uani d . 1 . .
H H2 0.6483 0.1079 0.4915 0.096 Uiso calc R 1 . .
C C3 0.5919(3) 0.0404(2) 0.4420(5) 0.0727(17) Uani d . 1 . .
H H3 0.6456 0.0224 0.4642 0.087 Uiso calc R 1 . .
C C4 0.5090(3) 0.0145(2) 0.3922(4) 0.0592(13) Uani d . 1 . .
C C5 0.4305(3) 0.04410(17) 0.3603(4) 0.0475(11) Uani d . 1 . .
C C6 0.5000(4) -0.0394(2) 0.3739(5) 0.0759(18) Uani d . 1 . .
H H6 0.5516 -0.0588 0.3913 0.091 Uiso calc R 1 . .
C C7 0.4194(4) -0.0627(2) 0.3325(5) 0.0731(17) Uani d . 1 . .
H H7 0.4163 -0.0980 0.3247 0.088 Uiso calc R 1 . .
C C8 0.3382(3) -0.03361(17) 0.3001(4) 0.0486(11) Uani d . 1 . .
C C9 0.3439(3) 0.01938(17) 0.3114(3) 0.0427(10) Uani d . 1 . .
C C10 0.2515(4) -0.05463(18) 0.2560(4) 0.0586(13) Uani d . 1 . .
H H10 0.2449 -0.0899 0.2496 0.070 Uiso calc R 1 . .
C C11 0.1767(3) -0.02478(17) 0.2222(4) 0.0516(12) Uani d . 1 . .
H H11 0.1190 -0.0387 0.1916 0.062 Uiso calc R 1 . .
C C12 0.1911(3) 0.02789(15) 0.2361(3) 0.0391(9) Uani d . 1 . .
C C13 0.0294(3) 0.05598(18) 0.1521(4) 0.0597(14) Uani d . 1 . .
H H13 0.0013 0.0243 0.1328 0.072 Uiso calc R 1 . .
C C14 0.0545(4) 0.1336(2) 0.1739(5) 0.082(2) Uani d . 1 . .
H H14 0.0445 0.1686 0.1719 0.099 Uiso calc R 1 . .
C C15 0.3177(4) 0.1891(2) 0.1320(4) 0.0642(14) Uani d . 1 . .
H H15 0.2954 0.1584 0.0992 0.077 Uiso calc R 1 . .
C C16 0.3438(4) 0.2265(3) 0.0876(5) 0.0733(16) Uani d . 1 . .
H H16 0.3413 0.2202 0.0276 0.088 Uiso calc R 1 . .
C C17 0.3730(4) 0.2721(2) 0.1323(5) 0.0706(16) Uani d . 1 . .
H H17 0.3902 0.2974 0.1026 0.085 Uiso calc R 1 . .
C C18 0.3535(3) 0.24079(16) 0.2655(4) 0.0453(11) Uani d . 1 . .
C C19 0.3776(3) 0.28132(19) 0.2236(4) 0.0580(14) Uani d . 1 . .
C C20 0.4052(3) 0.3288(2) 0.2756(5) 0.0639(15) Uani d . 1 . .
H H20 0.4212 0.3558 0.2480 0.077 Uiso calc R 1 . .
C C21 0.4088(3) 0.33548(18) 0.3603(5) 0.0650(16) Uani d . 1 . .
H H21 0.4277 0.3669 0.3916 0.078 Uiso calc R 1 . .
C C22 0.3583(3) 0.24799(16) 0.3577(4) 0.0453(11) Uani d . 1 . .
C C23 0.3839(3) 0.29504(16) 0.4074(4) 0.0508(12) Uani d . 1 . .
C C24 0.3833(3) 0.29919(18) 0.4969(4) 0.0565(14) Uani d . 1 . .
H H24 0.3966 0.3304 0.5293 0.068 Uiso calc R 1 . .
C C25 0.3637(3) 0.25823(19) 0.5368(4) 0.0537(12) Uani d . 1 . .
H H25 0.3648 0.2604 0.5969 0.064 Uiso calc R 1 . .
C C26 0.3419(3) 0.21271(17) 0.4836(3) 0.0449(11) Uani d . 1 . .
C C27 0.3297(4) 0.1559(2) 0.6069(4) 0.0661(14) Uani d . 1 . .
H H27 0.3577 0.1766 0.6619 0.079 Uiso calc R 1 . .
C C28 0.2613(3) 0.0968(2) 0.5116(4) 0.0598(13) Uani d . 1 . .
H H28 0.2302 0.0663 0.4879 0.072 Uiso calc R 1 . .
Cd Cd1 0.28772(2) 0.135509(12) 0.30429(3) 0.04704(15) Uani d . 1 . .
Cl Cl1 0.13943(10) 0.06057(5) 0.95941(12) 0.0702(4) Uani d . 1 . .
Cl Cl2 0.10794(8) 0.28026(5) 0.15282(10) 0.0570(3) Uani d . 1 . .
N N1 0.2704(2) 0.04897(13) 0.2791(3) 0.0386(8) Uani d . 1 . .
N N2 0.4328(3) 0.09551(14) 0.3743(3) 0.0531(10) Uani d . 1 . .
N N3 0.1183(2) 0.06236(13) 0.2033(3) 0.0453(9) Uani d . 1 . .
N N4 0.1360(3) 0.11365(14) 0.2175(3) 0.0534(10) Uani d . 1 . .
N N5 -0.0133(3) 0.09957(18) 0.1326(5) 0.0868(18) Uani d . 1 . .
N N6 0.2755(3) 0.12904(14) 0.4555(3) 0.0503(9) Uani d . 1 . .
N N7 0.2948(4) 0.1110(2) 0.6053(4) 0.0757(14) Uani d . 1 . .
N N8 0.3199(2) 0.16812(15) 0.5189(3) 0.0462(9) Uani d . 1 . .
N N9 0.3383(2) 0.20762(13) 0.3991(3) 0.0412(8) Uani d . 1 . .
N N10 0.3231(3) 0.19511(15) 0.2187(3) 0.0501(9) Uani d . 1 . .
O O1 0.1678(5) 0.0166(2) 0.9378(7) 0.176(3) Uani d . 1 . .
O O2 0.2009(8) 0.0683(6) 1.0566(7) 0.278(7) Uani d . 1 . .
O O3 0.1713(6) 0.1011(3) 0.9279(7) 0.178(3) Uani d . 1 . .
O O4 0.0568(4) 0.0603(3) 0.9342(11) 0.310(9) Uani d . 1 . .
O O5 0.0794(4) 0.2506(2) 0.0682(4) 0.1056(17) Uani d . 1 . .
O O6 0.0358(3) 0.30873(18) 0.1493(4) 0.1030(17) Uani d . 1 . .
O O7 0.1776(3) 0.31420(17) 0.1655(4) 0.1020(18) Uani d . 1 . .
O O8 0.1407(4) 0.24674(18) 0.2350(3) 0.0993(15) Uani d . 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 C2 . . 122.1(5) ?
N2 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C3 C2 C1 . . 120.0(5) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 120.1(5) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 116.9(5) ?
C5 C4 C6 . . 118.7(5) ?
C3 C4 C6 . . 124.4(5) ?
N2 C5 C4 . . 122.5(4) ?
N2 C5 C9 . . 118.3(4) ?
C4 C5 C9 . . 119.2(4) ?
C7 C6 C4 . . 122.0(5) ?
C7 C6 H6 . . 119.0 ?
C4 C6 H6 . . 119.0 ?
C6 C7 C8 . . 120.6(5) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C9 C8 C10 . . 116.4(4) ?
C9 C8 C7 . . 119.1(4) ?
C10 C8 C7 . . 124.5(4) ?
N1 C9 C8 . . 122.0(4) ?
N1 C9 C5 . . 117.7(4) ?
C8 C9 C5 . . 120.3(4) ?
C11 C10 C8 . . 121.7(4) ?
C11 C10 H10 . . 119.1 ?
C8 C10 H10 . . 119.1 ?
C10 C11 C12 . . 116.4(4) ?
C10 C11 H11 . . 121.8 ?
C12 C11 H11 . . 121.8 ?
N1 C12 C11 . . 124.0(4) ?
N1 C12 N3 . . 115.0(3) ?
C11 C12 N3 . . 121.1(4) ?
N5 C13 N3 . . 111.7(4) ?
N5 C13 H13 . . 124.1 ?
N3 C13 H13 . . 124.1 ?
N4 C14 N5 . . 115.3(5) ?
N4 C14 H14 . . 122.4 ?
N5 C14 H14 . . 122.4 ?
N10 C15 C16 . . 123.0(6) ?
N10 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C17 C16 C15 . . 119.4(6) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C19 . . 120.2(5) ?
C16 C17 H17 . . 119.9 ?
C19 C17 H17 . . 119.9 ?
N10 C18 C19 . . 122.1(5) ?
N10 C18 C22 . . 118.9(4) ?
C19 C18 C22 . . 118.9(4) ?
C18 C19 C17 . . 116.8(5) ?
C18 C19 C20 . . 118.7(5) ?
C17 C19 C20 . . 124.5(5) ?
C21 C20 C19 . . 122.2(5) ?
C21 C20 H20 . . 118.9 ?
C19 C20 H20 . . 118.9 ?
C20 C21 C23 . . 121.8(5) ?
C20 C21 H21 . . 119.1 ?
C23 C21 H21 . . 119.1 ?
N9 C22 C23 . . 119.9(5) ?
N9 C22 C18 . . 118.2(4) ?
C23 C22 C18 . . 121.9(4) ?
C24 C23 C22 . . 117.9(4) ?
C24 C23 C21 . . 125.7(5) ?
C22 C23 C21 . . 116.4(5) ?
C25 C24 C23 . . 120.9(4) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C24 C25 C26 . . 117.1(5) ?
C24 C25 H25 . . 121.5 ?
C26 C25 H25 . . 121.5 ?
N9 C26 C25 . . 124.2(5) ?
N9 C26 N8 . . 114.7(4) ?
C25 C26 N8 . . 121.1(5) ?
N7 C27 N8 . . 111.1(5) ?
N7 C27 H27 . . 124.5 ?
N8 C27 H27 . . 124.5 ?
N6 C28 N7 . . 115.5(5) ?
N6 C28 H28 . . 122.3 ?
N7 C28 H28 . . 122.3 ?
N1 Cd1 N9 . . 154.12(13) ?
N1 Cd1 N10 . . 127.99(14) ?
N9 Cd1 N10 . . 72.38(14) ?
N1 Cd1 N4 . . 69.07(12) ?
N9 Cd1 N4 . . 122.99(13) ?
N10 Cd1 N4 . . 110.32(14) ?
N1 Cd1 N2 . . 70.49(12) ?
N9 Cd1 N2 . . 94.59(13) ?
N10 Cd1 N2 . . 93.84(14) ?
N4 Cd1 N2 . . 139.56(13) ?
N1 Cd1 N6 . . 91.92(12) ?
N9 Cd1 N6 . . 67.45(13) ?
N10 Cd1 N6 . . 139.53(14) ?
N4 Cd1 N6 . . 88.13(15) ?
N2 Cd1 N6 . . 93.95(14) ?
O4 Cl1 O1 . . 113.0(5) ?
O4 Cl1 O3 . . 117.2(7) ?
O1 Cl1 O3 . . 108.7(6) ?
O4 Cl1 O2 . . 119.1(9) ?
O1 Cl1 O2 . . 103.1(8) ?
O3 Cl1 O2 . . 93.4(6) ?
O5 Cl2 O6 . . 110.7(4) ?
O5 Cl2 O7 . . 111.7(3) ?
O6 Cl2 O7 . . 108.8(3) ?
O5 Cl2 O8 . . 108.4(3) ?
O6 Cl2 O8 . . 108.5(4) ?
O7 Cl2 O8 . . 108.7(3) ?
C12 N1 C9 . . 119.4(4) ?
C12 N1 Cd1 . . 121.5(3) ?
C9 N1 Cd1 . . 119.1(3) ?
C1 N2 C5 . . 118.4(4) ?
C1 N2 Cd1 . . 127.2(4) ?
C5 N2 Cd1 . . 114.4(3) ?
C13 N3 N4 . . 108.4(3) ?
C13 N3 C12 . . 132.6(4) ?
N4 N3 C12 . . 118.8(3) ?
C14 N4 N3 . . 102.1(4) ?
C14 N4 Cd1 . . 142.4(3) ?
N3 N4 Cd1 . . 115.4(3) ?
C13 N5 C14 . . 102.4(4) ?
C28 N6 N8 . . 102.1(4) ?
C28 N6 Cd1 . . 143.4(4) ?
N8 N6 Cd1 . . 111.8(3) ?
C27 N7 C28 . . 102.8(5) ?
C27 N8 N6 . . 108.6(4) ?
C27 N8 C26 . . 131.9(4) ?
N6 N8 C26 . . 119.4(4) ?
C26 N9 C22 . . 120.0(4) ?
C26 N9 Cd1 . . 124.1(3) ?
C22 N9 Cd1 . . 115.6(3) ?
C15 N10 C18 . . 118.4(4) ?
C15 N10 Cd1 . . 126.9(4) ?
C18 N10 Cd1 . . 114.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.331(6) ?
C1 C2 . 1.399(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.343(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.409(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.406(6) ?
C4 C6 . 1.430(8) ?
C5 N2 . 1.359(6) ?
C5 C9 . 1.440(6) ?
C6 C7 . 1.343(8) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.435(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.395(6) ?
C8 C10 . 1.400(7) ?
C9 N1 . 1.340(5) ?
C10 C11 . 1.359(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.398(6) ?
C11 H11 . 0.9300 ?
C12 N1 . 1.300(5) ?
C12 N3 . 1.410(5) ?
C13 N5 . 1.305(6) ?
C13 N3 . 1.333(6) ?
C13 H13 . 0.9300 ?
C14 N4 . 1.318(7) ?
C14 N5 . 1.347(7) ?
C14 H14 . 0.9300 ?
C15 N10 . 1.319(7) ?
C15 C16 . 1.385(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.350(8) ?
C16 H16 . 0.9300 ?
C17 C19 . 1.408(9) ?
C17 H17 . 0.9300 ?
C18 N10 . 1.366(6) ?
C18 C19 . 1.403(6) ?
C18 C22 . 1.412(7) ?
C19 C20 . 1.434(8) ?
C20 C21 . 1.304(9) ?
C20 H20 . 0.9300 ?
C21 C23 . 1.458(7) ?
C21 H21 . 0.9300 ?
C22 N9 . 1.362(6) ?
C22 C23 . 1.407(6) ?
C23 C24 . 1.403(8) ?
C24 C25 . 1.356(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.396(6) ?
C25 H25 . 0.9300 ?
C26 N9 . 1.294(6) ?
C26 N8 . 1.413(6) ?
C27 N7 . 1.310(8) ?
C27 N8 . 1.338(7) ?
C27 H27 . 0.9300 ?
C28 N6 . 1.316(6) ?
C28 N7 . 1.341(7) ?
C28 H28 . 0.9300 ?
Cd1 N1 . 2.292(3) ?
Cd1 N9 . 2.295(3) ?
Cd1 N10 . 2.307(4) ?
Cd1 N4 . 2.327(4) ?
Cd1 N2 . 2.396(4) ?
Cd1 N6 . 2.465(4) ?
Cl1 O4 . 1.257(7) ?
Cl1 O1 . 1.349(7) ?
Cl1 O3 . 1.380(7) ?
Cl1 O2 . 1.382(10) ?
Cl2 O5 . 1.402(5) ?
Cl2 O6 . 1.407(5) ?
Cl2 O7 . 1.410(4) ?
Cl2 O8 . 1.428(5) ?
N3 N4 . 1.369(5) ?
N6 N8 . 1.370(5) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C1 C2 C3 . . . . 0.3(11) ?
C1 C2 C3 C4 . . . . -1.2(11) ?
C2 C3 C4 C5 . . . . 0.3(9) ?
C2 C3 C4 C6 . . . . -178.5(7) ?
C3 C4 C5 N2 . . . . 1.4(8) ?
C6 C4 C5 N2 . . . . -179.7(6) ?
C3 C4 C5 C9 . . . . -178.3(5) ?
C6 C4 C5 C9 . . . . 0.6(8) ?
C5 C4 C6 C7 . . . . -3.9(10) ?
C3 C4 C6 C7 . . . . 174.9(7) ?
C4 C6 C7 C8 . . . . 3.3(11) ?
C6 C7 C8 C9 . . . . 0.6(9) ?
C6 C7 C8 C10 . . . . 179.8(6) ?
C10 C8 C9 N1 . . . . -2.0(7) ?
C7 C8 C9 N1 . . . . 177.2(5) ?
C10 C8 C9 C5 . . . . 176.9(5) ?
C7 C8 C9 C5 . . . . -3.8(8) ?
N2 C5 C9 N1 . . . . 2.4(7) ?
C4 C5 C9 N1 . . . . -177.8(4) ?
N2 C5 C9 C8 . . . . -176.5(5) ?
C4 C5 C9 C8 . . . . 3.2(7) ?
C9 C8 C10 C11 . . . . 2.7(8) ?
C7 C8 C10 C11 . . . . -176.5(6) ?
C8 C10 C11 C12 . . . . -1.5(8) ?
C10 C11 C12 N1 . . . . -0.5(8) ?
C10 C11 C12 N3 . . . . 179.5(5) ?
N10 C15 C16 C17 . . . . -2.7(9) ?
C15 C16 C17 C19 . . . . 0.6(9) ?
N10 C18 C19 C17 . . . . -2.9(7) ?
C22 C18 C19 C17 . . . . 179.1(4) ?
N10 C18 C19 C20 . . . . 177.4(4) ?
C22 C18 C19 C20 . . . . -0.7(6) ?
C16 C17 C19 C18 . . . . 2.0(7) ?
C16 C17 C19 C20 . . . . -178.2(5) ?
C18 C19 C20 C21 . . . . 0.1(7) ?
C17 C19 C20 C21 . . . . -179.7(5) ?
C19 C20 C21 C23 . . . . -0.6(8) ?
N10 C18 C22 N9 . . . . 4.5(6) ?
C19 C18 C22 N9 . . . . -177.3(4) ?
N10 C18 C22 C23 . . . . -176.2(4) ?
C19 C18 C22 C23 . . . . 1.9(6) ?
N9 C22 C23 C24 . . . . -3.2(6) ?
C18 C22 C23 C24 . . . . 177.5(4) ?
N9 C22 C23 C21 . . . . 176.9(4) ?
C18 C22 C23 C21 . . . . -2.3(6) ?
C20 C21 C23 C24 . . . . -178.2(5) ?
C20 C21 C23 C22 . . . . 1.7(7) ?
C22 C23 C24 C25 . . . . 3.8(6) ?
C21 C23 C24 C25 . . . . -176.4(4) ?
C23 C24 C25 C26 . . . . -1.8(6) ?
C24 C25 C26 N9 . . . . -0.8(6) ?
C24 C25 C26 N8 . . . . -179.6(4) ?
C11 C12 N1 C9 . . . . 1.2(7) ?
N3 C12 N1 C9 . . . . -178.9(4) ?
C11 C12 N1 Cd1 . . . . -177.4(4) ?
N3 C12 N1 Cd1 . . . . 2.5(5) ?
C8 C9 N1 C12 . . . . 0.2(7) ?
C5 C9 N1 C12 . . . . -178.8(4) ?
C8 C9 N1 Cd1 . . . . 178.8(4) ?
C5 C9 N1 Cd1 . . . . -0.2(5) ?
N9 Cd1 N1 C12 . . . . 119.9(4) ?
N10 Cd1 N1 C12 . . . . -103.2(3) ?
N4 Cd1 N1 C12 . . . . -3.3(3) ?
N2 Cd1 N1 C12 . . . . 177.5(4) ?
N6 Cd1 N1 C12 . . . . 84.0(3) ?
N9 Cd1 N1 C9 . . . . -58.7(5) ?
N10 Cd1 N1 C9 . . . . 78.2(4) ?
N4 Cd1 N1 C9 . . . . 178.1(4) ?
N2 Cd1 N1 C9 . . . . -1.1(3) ?
N6 Cd1 N1 C9 . . . . -94.6(3) ?
C2 C1 N2 C5 . . . . 1.3(9) ?
C2 C1 N2 Cd1 . . . . -177.7(5) ?
C4 C5 N2 C1 . . . . -2.2(8) ?
C9 C5 N2 C1 . . . . 177.5(5) ?
C4 C5 N2 Cd1 . . . . 177.0(4) ?
C9 C5 N2 Cd1 . . . . -3.3(6) ?
N1 Cd1 N2 C1 . . . . -178.6(5) ?
N9 Cd1 N2 C1 . . . . -20.3(5) ?
N10 Cd1 N2 C1 . . . . 52.3(5) ?
N4 Cd1 N2 C1 . . . . -179.7(5) ?
N6 Cd1 N2 C1 . . . . -87.9(5) ?
N1 Cd1 N2 C5 . . . . 2.3(3) ?
N9 Cd1 N2 C5 . . . . 160.6(4) ?
N10 Cd1 N2 C5 . . . . -126.8(4) ?
N4 Cd1 N2 C5 . . . . 1.2(5) ?
N6 Cd1 N2 C5 . . . . 92.9(4) ?
N5 C13 N3 N4 . . . . -0.9(7) ?
N5 C13 N3 C12 . . . . -175.9(5) ?
N1 C12 N3 C13 . . . . 175.5(5) ?
C11 C12 N3 C13 . . . . -4.6(8) ?
N1 C12 N3 N4 . . . . 0.9(6) ?
C11 C12 N3 N4 . . . . -179.2(5) ?
N5 C14 N4 N3 . . . . -0.6(8) ?
N5 C14 N4 Cd1 . . . . 179.9(5) ?
C13 N3 N4 C14 . . . . 0.8(6) ?
C12 N3 N4 C14 . . . . 176.6(5) ?
C13 N3 N4 Cd1 . . . . -179.4(4) ?
C12 N3 N4 Cd1 . . . . -3.6(5) ?
N1 Cd1 N4 C14 . . . . -177.1(8) ?
N9 Cd1 N4 C14 . . . . 28.8(8) ?
N10 Cd1 N4 C14 . . . . -52.9(8) ?
N2 Cd1 N4 C14 . . . . -175.9(7) ?
N6 Cd1 N4 C14 . . . . 90.2(8) ?
N1 Cd1 N4 N3 . . . . 3.4(3) ?
N9 Cd1 N4 N3 . . . . -150.8(3) ?
N10 Cd1 N4 N3 . . . . 127.5(3) ?
N2 Cd1 N4 N3 . . . . 4.5(5) ?
N6 Cd1 N4 N3 . . . . -89.4(3) ?
N3 C13 N5 C14 . . . . 0.5(8) ?
N4 C14 N5 C13 . . . . 0.1(10) ?
N7 C28 N6 N8 . . . . -1.9(6) ?
N7 C28 N6 Cd1 . . . . 155.8(4) ?
N1 Cd1 N6 C28 . . . . -3.2(6) ?
N9 Cd1 N6 C28 . . . . -167.1(6) ?
N10 Cd1 N6 C28 . . . . -174.4(5) ?
N4 Cd1 N6 C28 . . . . 65.8(6) ?
N2 Cd1 N6 C28 . . . . -73.7(6) ?
N1 Cd1 N6 N8 . . . . 153.3(3) ?
N9 Cd1 N6 N8 . . . . -10.6(3) ?
N10 Cd1 N6 N8 . . . . -17.9(4) ?
N4 Cd1 N6 N8 . . . . -137.7(3) ?
N2 Cd1 N6 N8 . . . . 82.7(3) ?
N8 C27 N7 C28 . . . . -1.4(7) ?
N6 C28 N7 C27 . . . . 2.1(7) ?
N7 C27 N8 N6 . . . . 0.3(6) ?
N7 C27 N8 C26 . . . . 176.4(5) ?
C28 N6 N8 C27 . . . . 1.0(5) ?
Cd1 N6 N8 C27 . . . . -165.0(3) ?
C28 N6 N8 C26 . . . . -175.7(4) ?
Cd1 N6 N8 C26 . . . . 18.4(4) ?
N9 C26 N8 C27 . . . . 167.5(5) ?
C25 C26 N8 C27 . . . . -13.6(7) ?
N9 C26 N8 N6 . . . . -16.7(5) ?
C25 C26 N8 N6 . . . . 162.1(4) ?
C25 C26 N9 C22 . . . . 1.3(6) ?
N8 C26 N9 C22 . . . . -179.8(3) ?
C25 C26 N9 Cd1 . . . . -173.1(3) ?
N8 C26 N9 Cd1 . . . . 5.7(5) ?
C23 C22 N9 C26 . . . . 0.8(6) ?
C18 C22 N9 C26 . . . . -180.0(4) ?
C23 C22 N9 Cd1 . . . . 175.7(3) ?
C18 C22 N9 Cd1 . . . . -5.1(5) ?
N1 Cd1 N9 C26 . . . . -36.7(5) ?
N10 Cd1 N9 C26 . . . . 177.7(3) ?
N4 Cd1 N9 C26 . . . . 74.5(4) ?
N2 Cd1 N9 C26 . . . . -89.7(3) ?
N6 Cd1 N9 C26 . . . . 2.7(3) ?
N1 Cd1 N9 C22 . . . . 148.6(3) ?
N10 Cd1 N9 C22 . . . . 3.0(3) ?
N4 Cd1 N9 C22 . . . . -100.2(3) ?
N2 Cd1 N9 C22 . . . . 95.6(3) ?
N6 Cd1 N9 C22 . . . . -172.0(3) ?
C16 C15 N10 C18 . . . . 1.9(8) ?
C16 C15 N10 Cd1 . . . . -177.4(4) ?
C19 C18 N10 C15 . . . . 1.0(6) ?
C22 C18 N10 C15 . . . . 179.0(4) ?
C19 C18 N10 Cd1 . . . . -179.7(3) ?
C22 C18 N10 Cd1 . . . . -1.6(5) ?
N1 Cd1 N10 C15 . . . . 16.8(5) ?
N9 Cd1 N10 C15 . . . . 178.6(4) ?
N4 Cd1 N10 C15 . . . . -62.0(4) ?
N2 Cd1 N10 C15 . . . . 85.0(4) ?
N6 Cd1 N10 C15 . . . . -174.4(4) ?
N1 Cd1 N10 C18 . . . . -162.5(3) ?
N9 Cd1 N10 C18 . . . . -0.7(3) ?
N4 Cd1 N10 C18 . . . . 118.7(3) ?
N2 Cd1 N10 C18 . . . . -94.3(3) ?
N6 Cd1 N10 C18 . . . . 6.3(4) ?
