#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316709.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_4316709
loop_
_publ_author_name
'Gang Wei'
'Yu-Feng Shen'
'Yong-Ru Li'
'Xiao-Chun Huang'
_publ_contact_author_email       xchuang@stu.edu.cn
_publ_contact_author_fax         '86 754 2902589'
_publ_contact_author_phone       '86 754 2902917'
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoluminescent Properties of Ternary
 Cd(II)/Triazolate/Chloride System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9191
_journal_page_last               9199
_journal_paper_doi               10.1021/ic100610t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C12 H13 Cd3 Cl N16'
_chemical_formula_sum            'C12 H13 Cd3 Cl N16'
_chemical_formula_weight         754.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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            8
_cell_length_a                   10.3417(12)
_cell_length_b                   33.579(4)
_cell_length_c                   13.4148(15)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.52
_cell_volume                     4658.5(9)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       'φ and ω-scan'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14389
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.5465
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0217
_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)+(0.0251P)²+8.8692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                5257
_reflns_number_total             5457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100610t_si_001_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
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 the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' 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_Hall     C2c-2
_cod_database_code               4316709
loop_
_publ_contact_author
;
      Huang, Xiao-Chun
      Department of Chemistry
      Shantou University
      Guangdong 515063
      P. R. China
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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 1.0000 0.434683(11) -0.02753(3) 0.01936(8) Uani 1 2 d S . .
Cd2 Cd 1.0000 0.356584(10) -0.25208(3) 0.02015(9) Uani 1 2 d S . .
Cd3 Cd 1.0000 0.313612(13) -0.51246(3) 0.02274(8) Uani 1 2 d S . .
Cd4 Cd 0.5000 0.231635(10) -0.27614(3) 0.02044(9) Uani 1 2 d S . .
Cd5 Cd 0.0000 0.105625(10) -0.24716(3) 0.02069(8) Uani 1 2 d S . .
Cd6 Cd 0.0000 0.015076(10) 0.21066(3) 0.01896(8) Uani 1 2 d S . .
Cl1 Cl 1.0000 0.38642(4) -0.43834(12) 0.0387(4) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.26021(4) -0.09007(11) 0.0321(3) Uani 1 2 d S . .
N1 N 1.1574(3) 0.43073(10) -0.1484(3) 0.0313(8) Uani 1 1 d . . .
N2 N 1.1652(3) 0.40231(9) -0.2205(3) 0.0276(7) Uani 1 1 d . . .
N3 N 1.3331(3) 0.44364(9) -0.2390(3) 0.0282(7) Uani 1 1 d . . .
N4 N 1.0000 0.36540(12) -0.0051(4) 0.0254(9) Uani 1 2 d S . .
N5 N 1.0000 0.33713(14) -0.0804(4) 0.0320(11) Uani 1 2 d S . .
N6 N 1.0000 0.30549(15) 0.0670(4) 0.0335(11) Uani 1 2 d S . .
N7 N 0.8428(3) 0.31085(9) -0.3022(2) 0.0286(7) Uani 1 1 d . . .
N8 N 0.8413(3) 0.29762(10) -0.3990(3) 0.0328(8) Uani 1 1 d . . .
N9 N 0.6704(3) 0.27224(9) -0.3219(3) 0.0312(8) Uani 1 1 d . . .
N10 N 0.3372(3) 0.18742(9) -0.2194(3) 0.0282(7) Uani 1 1 d . . .
N11 N 0.3455(4) 0.16908(10) -0.1300(3) 0.0341(8) Uani 1 1 d . . .
N12 N 0.1633(3) 0.14846(10) -0.2019(3) 0.0291(7) Uani 1 1 d . . .
N13 N -0.1540(3) 0.06970(9) -0.3354(3) 0.0314(8) Uani 1 1 d . . .
N14 N -0.1662(3) 0.02918(9) -0.3344(3) 0.0282(7) Uani 1 1 d . . .
N15 N -0.3344(3) 0.05402(10) -0.4160(3) 0.0283(7) Uani 1 1 d . . .
N16 N 0.0000 0.06181(14) -0.1143(4) 0.0286(10) Uani 1 2 d S . .
N17 N 0.0000 0.02073(14) -0.1254(3) 0.0251(10) Uani 1 2 d S . .
N18 N 0.0000 0.03479(14) 0.0374(3) 0.0278(10) Uani 1 2 d S . .
N20 N 0.0000 0.1474(2) -0.4154(5) 0.0541(17) Uani 1 2 d S . .
N21 N 1.0000 0.50884(15) -0.0625(6) 0.0569(18) Uani 1 2 d S . .
C1 C 1.2565(5) 0.45477(11) -0.1618(3) 0.0343(9) Uani 1 1 d . . .
H1A H 1.2722 0.4771 -0.1224 0.041 Uiso 1 1 calc R . .
C2 C 1.2703(4) 0.41128(11) -0.2723(3) 0.0326(9) Uani 1 1 d . . .
H2A H 1.2980 0.3965 -0.3269 0.039 Uiso 1 1 calc R . .
C3 C 1.0000 0.34487(17) 0.0787(4) 0.0268(12) Uani 1 2 d S . .
H3A H 1.0000 0.3569 0.1411 0.032 Uiso 1 2 calc SR . .
C4 C 1.0000 0.30247(17) -0.0333(5) 0.0332(13) Uani 1 2 d S . .
H4A H 1.0000 0.2781 -0.0665 0.040 Uiso 1 2 calc SR . .
C5 C 0.7398(4) 0.29481(11) -0.2597(3) 0.0334(9) Uani 1 1 d . . .
H5A H 0.7178 0.2988 -0.1933 0.040 Uiso 1 1 calc R . .
C6 C 0.7378(4) 0.27484(12) -0.4068(3) 0.0360(10) Uani 1 1 d . . .
H6A H 0.7142 0.2619 -0.4654 0.043 Uiso 1 1 calc R . .
C7 C 0.2277(4) 0.17469(12) -0.2599(3) 0.0334(9) Uani 1 1 d . . .
H7A H 0.1983 0.1830 -0.3221 0.040 Uiso 1 1 calc R . .
C8 C 0.2406(5) 0.14644(12) -0.1224(3) 0.0352(10) Uani 1 1 d . . .
H8A H 0.2227 0.1307 -0.0671 0.042 Uiso 1 1 calc R . .
C9 C -0.2548(4) 0.08257(12) -0.3851(4) 0.0386(10) Uani 1 1 d . . .
H9A H -0.2694 0.1094 -0.3977 0.046 Uiso 1 1 calc R . .
C10 C -0.2744(4) 0.02135(12) -0.3833(3) 0.0307(8) Uani 1 1 d . . .
H10A H -0.3054 -0.0043 -0.3938 0.037 Uiso 1 1 calc R . .
C11 C 0.0000 0.00691(16) -0.0349(4) 0.0281(12) Uani 1 2 d S . .
H11A H 0.0000 -0.0202 -0.0210 0.034 Uiso 1 2 calc SR . .
C12 C 0.0000 0.06752(16) -0.0147(5) 0.0280(12) Uani 1 2 d S . .
H12A H 0.0000 0.0927 0.0142 0.034 Uiso 1 2 calc SR . .
C13 C 1.0000 0.5350(2) -0.1094(6) 0.0506(19) Uani 1 2 d S . .
C14 C 1.0000 0.5693(3) -0.1757(9) 0.099(4) Uani 1 2 d SU . .
H14C H 1.0445 0.5634 -0.2367 0.119 Uiso 0.50 1 d PR . .
H14A H 1.0406 0.5911 -0.1416 0.119 Uiso 0.50 1 d PR . .
H14B H 0.9120 0.5767 -0.1887 0.119 Uiso 0.50 1 d PR . .
C15 C 0.0000 0.1427(2) -0.4987(6) 0.0500(18) Uani 1 2 d S . .
C16 C 0.0000 0.1365(3) -0.6051(9) 0.108(4) Uani 1 2 d SU . .
H16C H 0.0571 0.1149 -0.6213 0.130 Uiso 0.50 1 d PR . .
H16A H 0.0290 0.1601 -0.6384 0.130 Uiso 0.50 1 d PR . .
H16B H -0.0854 0.1302 -0.6282 0.130 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N1 90.04(19) . 4_755 ?
N1 Cd1 N15 86.63(12) . 7_655 ?
N1 Cd1 N15 172.80(14) 4_755 7_655 ?
N1 Cd1 N15 172.80(14) . 6 ?
N1 Cd1 N15 86.63(12) 4_755 6 ?
N15 Cd1 N15 95.95(18) 7_655 6 ?
N1 Cd1 N4 91.90(12) . . ?
N1 Cd1 N4 91.90(12) 4_755 . ?
N15 Cd1 N4 94.59(12) 7_655 . ?
N15 Cd1 N4 94.59(12) 6 . ?
N1 Cd1 N21 85.77(15) . . ?
N1 Cd1 N21 85.77(15) 4_755 . ?
N15 Cd1 N21 87.62(14) 7_655 . ?
N15 Cd1 N21 87.62(14) 6 . ?
N4 Cd1 N21 176.7(2) . . ?
N7 Cd2 N7 88.25(17) . 4_755 ?
N7 Cd2 N2 173.56(12) . . ?
N7 Cd2 N2 88.59(11) 4_755 . ?
N7 Cd2 N2 88.59(11) . 4_755 ?
N7 Cd2 N2 173.56(12) 4_755 4_755 ?
N2 Cd2 N2 94.00(16) . 4_755 ?
N7 Cd2 N5 95.60(12) . . ?
N7 Cd2 N5 95.60(12) 4_755 . ?
N2 Cd2 N5 90.28(12) . . ?
N2 Cd2 N5 90.28(12) 4_755 . ?
N7 Cd2 Cl1 88.71(9) . . ?
N7 Cd2 Cl1 88.71(9) 4_755 . ?
N2 Cd2 Cl1 85.62(9) . . ?
N2 Cd2 Cl1 85.62(9) 4_755 . ?
N5 Cd2 Cl1 173.99(12) . . ?
N8 Cd3 N8 90.97(19) 4_755 . ?
N8 Cd3 N11 90.94(13) 4_755 6_654 ?
N8 Cd3 N11 178.00(15) . 6_654 ?
N8 Cd3 N11 178.00(15) 4_755 7_554 ?
N8 Cd3 N11 90.94(13) . 7_554 ?
N11 Cd3 N11 87.14(19) 6_654 7_554 ?
N8 Cd3 Cl1 88.11(9) 4_755 . ?
N8 Cd3 Cl1 88.11(9) . . ?
N11 Cd3 Cl1 91.37(9) 6_654 . ?
N11 Cd3 Cl1 91.37(9) 7_554 . ?
N8 Cd3 Cl2 92.35(9) 4_755 6_654 ?
N8 Cd3 Cl2 92.35(9) . 6_654 ?
N11 Cd3 Cl2 88.16(9) 6_654 6_654 ?
N11 Cd3 Cl2 88.16(9) 7_554 6_654 ?
Cl1 Cd3 Cl2 179.35(5) . 6_654 ?
N9 Cd4 N9 99.37(18) . 4_655 ?
N9 Cd4 N10 85.02(12) . 4_655 ?
N9 Cd4 N10 175.16(13) 4_655 4_655 ?
N9 Cd4 N10 175.16(13) . . ?
N9 Cd4 N10 85.02(12) 4_655 . ?
N10 Cd4 N10 90.53(16) 4_655 . ?
N9 Cd4 N6 94.14(12) . 6_654 ?
N9 Cd4 N6 94.14(12) 4_655 6_654 ?
N10 Cd4 N6 87.55(12) 4_655 6_654 ?
N10 Cd4 N6 87.55(12) . 6_654 ?
N9 Cd4 Cl2 92.07(10) . . ?
N9 Cd4 Cl2 92.07(10) 4_655 . ?
N10 Cd4 Cl2 85.69(8) 4_655 . ?
N10 Cd4 Cl2 85.69(8) . . ?
N6 Cd4 Cl2 170.39(13) 6_654 . ?
N12 Cd5 N12 94.47(18) . 4 ?
N12 Cd5 N16 101.23(12) . . ?
N12 Cd5 N16 101.23(12) 4 . ?
N12 Cd5 N13 164.36(13) . . ?
N12 Cd5 N13 87.47(12) 4 . ?
N16 Cd5 N13 93.59(12) . . ?
N12 Cd5 N13 87.47(12) . 4 ?
N12 Cd5 N13 164.36(13) 4 4 ?
N16 Cd5 N13 93.59(12) . 4 ?
N13 Cd5 N13 86.60(17) . 4 ?
N12 Cd5 N20 83.93(14) . . ?
N12 Cd5 N20 83.93(14) 4 . ?
N16 Cd5 N20 172.3(2) . . ?
N13 Cd5 N20 80.84(15) . . ?
N13 Cd5 N20 80.84(15) 4 . ?
N3 Cd6 N3 96.45(17) 6_655 7_355 ?
N3 Cd6 N14 177.12(11) 6_655 3 ?
N3 Cd6 N14 84.74(12) 7_355 3 ?
N3 Cd6 N14 84.74(12) 6_655 2 ?
N3 Cd6 N14 177.12(11) 7_355 2 ?
N14 Cd6 N14 93.95(16) 3 2 ?
N3 Cd6 N18 96.68(12) 6_655 . ?
N3 Cd6 N18 96.68(12) 7_355 . ?
N14 Cd6 N18 85.76(12) 3 . ?
N14 Cd6 N18 85.76(12) 2 . ?
N3 Cd6 N17 91.80(11) 6_655 2 ?
N3 Cd6 N17 91.80(11) 7_355 2 ?
N14 Cd6 N17 85.54(11) 3 2 ?
N14 Cd6 N17 85.54(11) 2 2 ?
N18 Cd6 N17 167.24(16) . 2 ?
Cd3 Cl1 Cd2 90.28(5) . . ?
Cd4 Cl2 Cd3 91.76(4) . 6_655 ?
C1 N1 N2 106.7(3) . . ?
C1 N1 Cd1 127.7(3) . . ?
N2 N1 Cd1 125.7(2) . . ?
C2 N2 N1 105.2(3) . . ?
C2 N2 Cd2 130.9(3) . . ?
N1 N2 Cd2 123.1(2) . . ?
C2 N3 C1 101.2(3) . . ?
C2 N3 Cd6 138.5(3) . 6_654 ?
C1 N3 Cd6 119.6(2) . 6_654 ?
C3 N4 N5 105.3(4) . . ?
C3 N4 Cd1 128.9(4) . . ?
N5 N4 Cd1 125.8(3) . . ?
C4 N5 N4 104.7(5) . . ?
C4 N5 Cd2 134.3(4) . . ?
N4 N5 Cd2 121.0(3) . . ?
C3 N6 C4 101.1(5) . . ?
C3 N6 Cd4 113.9(4) . 6_655 ?
C4 N6 Cd4 145.0(4) . 6_655 ?
C5 N7 N8 105.4(3) . . ?
C5 N7 Cd2 134.8(3) . . ?
N8 N7 Cd2 119.6(2) . . ?
C6 N8 N7 105.8(3) . . ?
C6 N8 Cd3 131.4(3) . . ?
N7 N8 Cd3 122.8(2) . . ?
C5 N9 C6 102.4(3) . . ?
C5 N9 Cd4 125.4(3) . . ?
C6 N9 Cd4 131.4(3) . . ?
C7 N10 N11 105.8(3) . . ?
C7 N10 Cd4 132.5(3) . . ?
N11 N10 Cd4 121.7(2) . . ?
C8 N11 N10 106.1(3) . . ?
C8 N11 Cd3 130.9(3) . 6_655 ?
N10 N11 Cd3 122.2(2) . 6_655 ?
C8 N12 C7 101.4(3) . . ?
C8 N12 Cd5 128.2(3) . . ?
C7 N12 Cd5 128.1(3) . . ?
C9 N13 N14 105.1(3) . . ?
C9 N13 Cd5 129.3(3) . . ?
N14 N13 Cd5 125.1(2) . . ?
C10 N14 N13 105.7(3) . . ?
C10 N14 Cd6 128.3(3) . 2_554 ?
N13 N14 Cd6 124.4(2) . 2_554 ?
C9 N15 C10 101.6(3) . . ?
C9 N15 Cd1 122.9(3) . 6_554 ?
C10 N15 Cd1 134.0(3) . 6_554 ?
C12 N16 N17 104.3(4) . . ?
C12 N16 Cd5 132.3(4) . . ?
N17 N16 Cd5 123.4(3) . . ?
C11 N17 N16 104.8(4) . . ?
C11 N17 Cd6 130.4(4) . 2_554 ?
N16 N17 Cd6 124.8(3) . 2_554 ?
C12 N18 C11 101.5(5) . . ?
C12 N18 Cd6 138.4(4) . . ?
C11 N18 Cd6 120.1(4) . . ?
C15 N20 Cd5 140.3(6) . . ?
C13 N21 Cd1 155.1(7) . . ?
N1 C1 N3 113.0(3) . . ?
N1 C1 H1A 123.5 . . ?
N3 C1 H1A 123.5 . . ?
N2 C2 N3 114.0(3) . . ?
N2 C2 H2A 123.0 . . ?
N3 C2 H2A 123.0 . . ?
N4 C3 N6 114.7(5) . . ?
N4 C3 H3A 122.6 . . ?
N6 C3 H3A 122.6 . . ?
N5 C4 N6 114.2(5) . . ?
N5 C4 H4A 122.9 . . ?
N6 C4 H4A 122.9 . . ?
N7 C5 N9 113.3(4) . . ?
N7 C5 H5A 123.4 . . ?
N9 C5 H5A 123.4 . . ?
N8 C6 N9 113.1(4) . . ?
N8 C6 H6A 123.5 . . ?
N9 C6 H6A 123.5 . . ?
N10 C7 N12 113.2(4) . . ?
N10 C7 H7A 123.4 . . ?
N12 C7 H7A 123.4 . . ?
N11 C8 N12 113.5(4) . . ?
N11 C8 H8A 123.2 . . ?
N12 C8 H8A 123.2 . . ?
N13 C9 N15 114.4(3) . . ?
N13 C9 H9A 122.8 . . ?
N15 C9 H9A 122.8 . . ?
N14 C10 N15 113.1(4) . . ?
N14 C10 H10A 123.4 . . ?
N15 C10 H10A 123.4 . . ?
N17 C11 N18 115.1(5) . . ?
N17 C11 H11A 122.5 . . ?
N18 C11 H11A 122.5 . . ?
N18 C12 N16 114.3(5) . . ?
N18 C12 H12A 122.8 . . ?
N16 C12 H12A 122.8 . . ?
N21 C13 C14 177.8(9) . . ?
C13 C14 H14C 111.1 . . ?
C13 C14 H14A 108.2 . . ?
H14C C14 H14A 110.7 . . ?
C13 C14 H14B 108.6 . . ?
H14C C14 H14B 110.7 . . ?
H14A C14 H14B 107.6 . . ?
N20 C15 C16 179.5(9) . . ?
C15 C16 H16C 109.6 . . ?
C15 C16 H16A 109.9 . . ?
H16C C16 H16A 109.1 . . ?
C15 C16 H16B 110.6 . . ?
H16C C16 H16B 109.0 . . ?
H16A C16 H16B 108.7 . . ?
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 N1 2.301(3) . ?
Cd1 N1 2.301(3) 4_755 ?
Cd1 N15 2.305(3) 7_655 ?
Cd1 N15 2.305(3) 6 ?
Cd1 N4 2.346(4) . ?
Cd1 N21 2.534(5) . ?
Cd2 N7 2.335(3) . ?
Cd2 N7 2.335(3) 4_755 ?
Cd2 N2 2.336(3) . ?
Cd2 N2 2.336(3) 4_755 ?
Cd2 N5 2.393(5) . ?
Cd2 Cl1 2.6921(16) . ?
Cd3 N8 2.302(3) 4_755 ?
Cd3 N8 2.302(3) . ?
Cd3 N11 2.319(3) 6_654 ?
Cd3 N11 2.319(3) 7_554 ?
Cd3 Cl1 2.6395(16) . ?
Cd3 Cl2 2.6887(15) 6_654 ?
Cd4 N9 2.311(3) . ?
Cd4 N9 2.311(3) 4_655 ?
Cd4 N10 2.371(3) 4_655 ?
Cd4 N10 2.371(3) . ?
Cd4 N6 2.446(5) 6_654 ?
Cd4 Cl2 2.6742(15) . ?
Cd5 N12 2.300(3) . ?
Cd5 N12 2.300(3) 4 ?
Cd5 N16 2.311(5) . ?
Cd5 N13 2.323(3) . ?
Cd5 N13 2.323(3) 4 ?
Cd5 N20 2.657(6) . ?
Cd6 N3 2.314(3) 6_655 ?
Cd6 N3 2.314(3) 7_355 ?
Cd6 N14 2.351(3) 3 ?
Cd6 N14 2.351(3) 2 ?
Cd6 N18 2.416(5) . ?
Cd6 N17 2.507(4) 2 ?
Cl2 Cd3 2.6887(15) 6_655 ?
N1 C1 1.317(5) . ?
N1 N2 1.361(5) . ?
N2 C2 1.325(5) . ?
N3 C2 1.343(5) . ?
N3 C1 1.357(5) . ?
N3 Cd6 2.314(3) 6_654 ?
N4 C3 1.318(7) . ?
N4 N5 1.386(7) . ?
N5 C4 1.325(7) . ?
N6 C3 1.332(7) . ?
N6 C4 1.349(8) . ?
N6 Cd4 2.446(5) 6_655 ?
N7 C5 1.323(5) . ?
N7 N8 1.372(5) . ?
N8 C6 1.319(5) . ?
N9 C5 1.336(5) . ?
N9 C6 1.339(6) . ?
N10 C7 1.327(5) . ?
N10 N11 1.351(5) . ?
N11 C8 1.329(6) . ?
N11 Cd3 2.319(3) 6_655 ?
N12 C8 1.335(6) . ?
N12 C7 1.351(5) . ?
N13 C9 1.310(5) . ?
N13 N14 1.367(4) . ?
N14 C10 1.324(5) . ?
N14 Cd6 2.351(3) 2_554 ?
N15 C9 1.330(5) . ?
N15 C10 1.335(5) . ?
N15 Cd1 2.305(3) 6_554 ?
N16 C12 1.349(8) . ?
N16 N17 1.387(6) . ?
N17 C11 1.299(7) . ?
N17 Cd6 2.507(4) 2_554 ?
N18 C12 1.303(7) . ?
N18 C11 1.348(7) . ?
N20 C15 1.127(11) . ?
N21 C13 1.082(10) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.453(12) . ?
C14 H14C 0.9600 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C15 C16 1.443(14) . ?
C16 H16C 0.9601 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9601 . ?
