#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502530.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_4502530
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Cheng, Ai-Ling'
'Sun, Qian'
'Yue, Qi'
'Gao, En-Qing'
_publ_section_title
;
 Syntheses, Structures, and Properties of Honeycomb and Square Grid
 Coordination Polymers with In Situ Formed
 5-(2′-Pyrimidyl)tetrazolate
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2908
_journal_paper_doi               10.1021/cg9013398
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C18 H17 Cd N19 Na O1.5'
_chemical_formula_weight         658.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.8014(5)
_cell_length_b                   10.8014(5)
_cell_length_c                   13.6319(12)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.18
_cell_volume                     1377.36(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8205
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism-shaped crystal'
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1342P)²+1.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                985
_reflns_number_total             1061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9013398_si_004.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-31c '
_cod_original_formula_sum        'C18 H17 Cd N19 Na O1.50'
_cod_database_code               4502530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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
Na1 Na 0.3333 0.6667 0.2500 0.0399(16) Uani 0.905(7) 6 d SP . .
Cd1 Cd 0.3333 0.6667 0.2500 0.0399(16) Uani 0.095(7) 6 d SP . .
Cd2 Cd 0.6667 0.3333 0.2500 0.0346(4) Uani 0.905(7) 6 d SP . .
Na2 Na 0.6667 0.3333 0.2500 0.0346(4) Uani 0.095(7) 6 d SP . .
C1 C 0.4704(7) 0.4637(7) 0.2889(9) 0.100(4) Uani 1 1 d D . .
N4 N 0.5023(6) 0.3722(6) 0.3387(6) 0.0737(18) Uani 1 1 d . A .
N1 N 0.3764(7) 0.4909(7) 0.3397(6) 0.083(2) Uani 1 1 d . A .
N3 N 0.4139(15) 0.3303(13) 0.4065(10) 0.068(3) Uani 0.50 1 d PD A 1
N2 N 0.3434(14) 0.3963(16) 0.4062(10) 0.070(3) Uani 0.50 1 d PD A 1
C2 C 0.3129(19) 0.435(2) 0.4500(18) 0.084(5) Uani 0.50 1 d PD A 2
H2A H 0.2587 0.4658 0.4839 0.101 Uiso 0.50 1 calc PR A 2
C3 C 0.3474(18) 0.3367(17) 0.4883(14) 0.078(5) Uani 0.50 1 d PDU A 2
H3A H 0.3016 0.2884 0.5454 0.094 Uiso 0.50 1 calc PR A 2
C4 C 0.445(2) 0.307(2) 0.4465(15) 0.076(4) Uani 0.50 1 d PDU A 2
H4A H 0.4775 0.2526 0.4788 0.092 Uiso 0.50 1 calc PR A 2
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'
Na Na 0.0362 0.0249 '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'
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 Na1 N1 69.4(3) 5 3_565
N1 Na1 N1 97.9(3) 5 6_565
N1 Na1 N1 97.4(4) 3_565 6_565
N1 Na1 N1 161.4(3) 5 2_665
N1 Na1 N1 97.9(3) 3_565 2_665
N1 Na1 N1 69.4(3) 6_565 2_665
N1 Na1 N1 97.4(4) 5 .
N1 Na1 N1 97.9(3) 3_565 .
N1 Na1 N1 161.4(3) 6_565 .
N1 Na1 N1 97.9(3) 2_665 .
N1 Na1 N1 97.9(3) 5 4_665
N1 Na1 N1 161.4(3) 3_565 4_665
N1 Na1 N1 97.9(3) 6_565 4_665
N1 Na1 N1 97.4(4) 2_665 4_665
N1 Na1 N1 69.4(3) . 4_665
N1 Cd1 N1 69.4(3) 5 3_565
N1 Cd1 N1 97.9(3) 5 6_565
N1 Cd1 N1 97.4(4) 3_565 6_565
N1 Cd1 N1 161.4(3) 5 2_665
N1 Cd1 N1 97.9(3) 3_565 2_665
N1 Cd1 N1 69.4(3) 6_565 2_665
N1 Cd1 N1 97.4(4) 5 .
N1 Cd1 N1 97.9(3) 3_565 .
N1 Cd1 N1 161.4(3) 6_565 .
N1 Cd1 N1 97.9(3) 2_665 .
N1 Cd1 N1 97.9(3) 5 4_665
N1 Cd1 N1 161.4(3) 3_565 4_665
N1 Cd1 N1 97.9(3) 6_565 4_665
N1 Cd1 N1 97.4(4) 2_665 4_665
N1 Cd1 N1 69.4(3) . 4_665
N4 Cd2 N4 72.2(3) 6 2_655
N4 Cd2 N4 162.2(3) 6 3_665
N4 Cd2 N4 96.0(3) 2_655 3_665
N4 Cd2 N4 96.0(3) 6 5_655
N4 Cd2 N4 98.4(3) 2_655 5_655
N4 Cd2 N4 72.2(3) 3_665 5_655
N4 Cd2 N4 98.4(3) 6 .
N4 Cd2 N4 96.0(3) 2_655 .
N4 Cd2 N4 96.0(3) 3_665 .
N4 Cd2 N4 162.2(3) 5_655 .
N4 Cd2 N4 96.0(3) 6 4_665
N4 Cd2 N4 162.2(3) 2_655 4_665
N4 Cd2 N4 98.4(3) 3_665 4_665
N4 Cd2 N4 96.0(3) 5_655 4_665
N4 Cd2 N4 72.2(3) . 4_665
N4 Na2 N4 72.2(3) 6 2_655
N4 Na2 N4 162.2(3) 6 3_665
N4 Na2 N4 96.0(3) 2_655 3_665
N4 Na2 N4 96.0(3) 6 5_655
N4 Na2 N4 98.4(3) 2_655 5_655
N4 Na2 N4 72.2(3) 3_665 5_655
N4 Na2 N4 98.4(3) 6 .
N4 Na2 N4 96.0(3) 2_655 .
N4 Na2 N4 96.0(3) 3_665 .
N4 Na2 N4 162.2(3) 5_655 .
N4 Na2 N4 96.0(3) 6 4_665
N4 Na2 N4 162.2(3) 2_655 4_665
N4 Na2 N4 98.4(3) 3_665 4_665
N4 Na2 N4 96.0(3) 5_655 4_665
N4 Na2 N4 72.2(3) . 4_665
N4 Na2 C1 24.3(3) 6 6
N4 Na2 C1 47.9(3) 2_655 6
N4 Na2 C1 142.2(2) 3_665 6
N4 Na2 C1 99.2(2) 5_655 6
N4 Na2 C1 98.2(2) . 6
N4 Na2 C1 119.3(2) 4_665 6
N4 Na2 C1 47.9(3) 6 2_655
N4 Na2 C1 24.3(3) 2_655 2_655
N4 Na2 C1 119.3(2) 3_665 2_655
N4 Na2 C1 98.2(2) 5_655 2_655
N4 Na2 C1 99.2(2) . 2_655
N4 Na2 C1 142.2(2) 4_665 2_655
C1 Na2 C1 23.6(4) 6 2_655
N4 Na2 C1 142.2(2) 6 3_665
N4 Na2 C1 99.2(2) 2_655 3_665
N4 Na2 C1 24.3(3) 3_665 3_665
N4 Na2 C1 47.9(3) 5_655 3_665
N4 Na2 C1 119.3(2) . 3_665
N4 Na2 C1 98.2(2) 4_665 3_665
C1 Na2 C1 134.0(2) 6 3_665
C1 Na2 C1 117.17(13) 2_655 3_665
N4 Na2 C1 119.3(2) 6 5_655
N4 Na2 C1 98.2(2) 2_655 5_655
N4 Na2 C1 47.9(3) 3_665 5_655
N4 Na2 C1 24.3(3) 5_655 5_655
N4 Na2 C1 142.2(2) . 5_655
N4 Na2 C1 99.2(2) 4_665 5_655
C1 Na2 C1 117.17(13) 6 5_655
C1 Na2 C1 108.0(3) 2_655 5_655
C1 Na2 C1 23.6(4) 3_665 5_655
N4 Na2 C1 99.2(2) 6 4_665
N4 Na2 C1 142.2(2) 2_655 4_665
N4 Na2 C1 98.2(2) 3_665 4_665
N4 Na2 C1 119.3(2) 5_655 4_665
N4 Na2 C1 47.9(3) . 4_665
N4 Na2 C1 24.3(3) 4_665 4_665
C1 Na2 C1 117.17(13) 6 4_665
C1 Na2 C1 134.0(2) 2_655 4_665
C1 Na2 C1 108.0(3) 3_665 4_665
C1 Na2 C1 117.17(13) 5_655 4_665
C1 C1 N1 124.3(4) 4_665 .
C1 C1 N4 122.6(4) 4_665 .
N1 C1 N4 112.5(9) . .
C1 C1 N2 163.7(4) 4_665 .
N1 C1 N2 39.5(5) . .
N4 C1 N2 73.5(6) . .
N3 N4 C1 101.8(8) . .
N3 N4 C4 26.6(8) . .
C1 N4 C4 125.7(8) . .
N3 N4 Na2 146.1(7) . .
C1 N4 Na2 110.9(5) . .
C4 N4 Na2 123.3(7) . .
N3 N4 Cd2 146.1(7) . .
C1 N4 Cd2 110.9(5) . .
C4 N4 Cd2 123.3(7) . .
Na2 N4 Cd2 0.0 . .
N2 N1 C1 97.3(7) . .
N2 N1 C2 32.2(8) . .
C1 N1 C2 126.8(8) . .
N2 N1 Cd1 151.1(7) . .
C1 N1 Cd1 110.8(6) . .
C2 N1 Cd1 122.0(7) . .
N2 N1 Na1 151.1(7) . .
C1 N1 Na1 110.8(6) . .
C2 N1 Na1 122.0(7) . .
Cd1 N1 Na1 0.0 . .
N4 N3 N2 111.1(11) . .
N1 N2 N3 116.3(11) . .
N1 N2 C1 43.3(5) . .
N3 N2 C1 73.3(8) . .
C3 C2 N1 113.9(16) . .
C3 C2 H2A 123.0 . .
N1 C2 H2A 123.0 . .
C4 C3 C2 123.6(16) . .
C4 C3 H3A 118.2 . .
C2 C3 H3A 118.2 . .
C3 C4 N4 116.6(13) . .
C3 C4 H4A 121.7 . .
N4 C4 H4A 121.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N1 2.490(6) 5
Na1 N1 2.490(6) 3_565
Na1 N1 2.490(6) 6_565
Na1 N1 2.490(6) 2_665
Na1 N1 2.490(6) .
Na1 N1 2.490(6) 4_665
Cd1 N1 2.490(6) 5
Cd1 N1 2.490(6) 3_565
Cd1 N1 2.490(6) 6_565
Cd1 N1 2.490(6) 2_665
Cd1 N1 2.490(6) .
Cd1 N1 2.490(6) 4_665
Cd2 N4 2.352(5) 6
Cd2 N4 2.352(5) 2_655
Cd2 N4 2.352(5) 3_665
Cd2 N4 2.352(5) 5_655
Cd2 N4 2.352(5) .
Cd2 N4 2.352(5) 4_665
Na2 N4 2.352(5) 6
Na2 N4 2.352(5) 2_655
Na2 N4 2.352(5) 3_665
Na2 N4 2.352(5) 5_655
Na2 N4 2.352(5) .
Na2 N4 2.352(5) 4_665
Na2 C1 3.122(5) 6
Na2 C1 3.122(5) 2_655
Na2 C1 3.122(5) 3_665
Na2 C1 3.122(5) 5_655
Na2 C1 3.122(5) 4_665
C1 C1 1.28(2) 4_665
C1 N1 1.376(10) .
C1 N4 1.378(10) .
C1 N2 1.992(13) .
N4 N3 1.240(13) .
N4 C4 1.612(18) .
N1 N2 1.276(13) .
N1 C2 1.64(2) .
N3 N2 1.278(16) .
C2 C3 1.388(17) .
C2 H2A 0.9300 .
C3 C4 1.373(17) .
C3 H3A 0.9300 .
C4 H4A 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
C1 C1 N4 N3 -178.6(14) 4_665
N1 C1 N4 N3 10.0(12) .
N2 C1 N4 N3 3.5(9) .
C1 C1 N4 C4 168.4(15) 4_665
N1 C1 N4 C4 -2.9(16) .
N2 C1 N4 C4 -9.5(13) .
C1 C1 N4 Na2 -7.6(16) 4_665
N1 C1 N4 Na2 -178.9(6) .
N2 C1 N4 Na2 174.5(6) .
C1 C1 N4 Cd2 -7.6(16) 4_665
N1 C1 N4 Cd2 -178.9(6) .
N2 C1 N4 Cd2 174.5(6) .
N4 Na2 N4 N3 72.9(14) 6
N4 Na2 N4 N3 0.0(16) 2_655
N4 Na2 N4 N3 -96.6(14) 3_665
N4 Na2 N4 N3 -143.7(15) 5_655
N4 Na2 N4 N3 166.5(16) 4_665
C1 Na2 N4 N3 48.3(15) 6
C1 Na2 N4 N3 24.4(15) 2_655
C1 Na2 N4 N3 -104.0(15) 3_665
C1 Na2 N4 N3 -111.6(14) 5_655
C1 Na2 N4 N3 167.7(16) 4_665
N4 Na2 N4 C1 -91.4(6) 6
N4 Na2 N4 C1 -164.2(6) 2_655
N4 Na2 N4 C1 99.2(7) 3_665
N4 Na2 N4 C1 52.1(6) 5_655
N4 Na2 N4 C1 2.3(5) 4_665
C1 Na2 N4 C1 -116.0(5) 6
C1 Na2 N4 C1 -139.8(7) 2_655
C1 Na2 N4 C1 91.8(5) 3_665
C1 Na2 N4 C1 84.2(10) 5_655
C1 Na2 N4 C1 3.5(7) 4_665
N4 Na2 N4 C4 92.6(10) 6
N4 Na2 N4 C4 19.8(11) 2_655
N4 Na2 N4 C4 -76.9(10) 3_665
N4 Na2 N4 C4 -123.9(10) 5_655
N4 Na2 N4 C4 -173.8(12) 4_665
C1 Na2 N4 C4 68.0(11) 6
C1 Na2 N4 C4 44.1(11) 2_655
C1 Na2 N4 C4 -84.3(11) 3_665
C1 Na2 N4 C4 -91.9(11) 5_655
C1 Na2 N4 C4 -172.6(11) 4_665
N4 Na2 N4 Cd2 0(100) 6
N4 Na2 N4 Cd2 0(100) 2_655
N4 Na2 N4 Cd2 0(89) 3_665
N4 Na2 N4 Cd2 0(83) 5_655
N4 Na2 N4 Cd2 0(100) 4_665
C1 Na2 N4 Cd2 0(100) 6
C1 Na2 N4 Cd2 0(100) 2_655
C1 Na2 N4 Cd2 0(93) 3_665
C1 Na2 N4 Cd2 0(34) 5_655
C1 Na2 N4 Cd2 0(100) 4_665
N4 Cd2 N4 N3 72.9(14) 6
N4 Cd2 N4 N3 0.0(16) 2_655
N4 Cd2 N4 N3 -96.6(14) 3_665
N4 Cd2 N4 N3 -143.7(15) 5_655
N4 Cd2 N4 N3 166.5(16) 4_665
N4 Cd2 N4 C1 -91.4(6) 6
N4 Cd2 N4 C1 -164.2(6) 2_655
N4 Cd2 N4 C1 99.2(7) 3_665
N4 Cd2 N4 C1 52.1(6) 5_655
N4 Cd2 N4 C1 2.3(5) 4_665
N4 Cd2 N4 C4 92.6(10) 6
N4 Cd2 N4 C4 19.8(11) 2_655
N4 Cd2 N4 C4 -76.9(10) 3_665
N4 Cd2 N4 C4 -123.9(10) 5_655
N4 Cd2 N4 C4 -173.8(12) 4_665
N4 Cd2 N4 Na2 0(100) 6
N4 Cd2 N4 Na2 0(100) 2_655
N4 Cd2 N4 Na2 0(89) 3_665
N4 Cd2 N4 Na2 0(83) 5_655
N4 Cd2 N4 Na2 0(100) 4_665
C1 C1 N1 N2 178.9(15) 4_665
N4 C1 N1 N2 -10.0(12) .
C1 C1 N1 C2 -167.0(15) 4_665
N4 C1 N1 C2 4.1(16) .
N2 C1 N1 C2 14.1(13) .
C1 C1 N1 Cd1 5.9(17) 4_665
N4 C1 N1 Cd1 177.0(5) .
N2 C1 N1 Cd1 -173.0(11) .
C1 C1 N1 Na1 5.9(17) 4_665
N4 C1 N1 Na1 177.0(5) .
N2 C1 N1 Na1 -173.0(11) .
N1 Cd1 N1 N2 -71.5(19) 5
N1 Cd1 N1 N2 -1(2) 3_565
N1 Cd1 N1 N2 144(2) 6_565
N1 Cd1 N1 N2 97.9(18) 2_665
N1 Cd1 N1 N2 -167(2) 4_665
N1 Cd1 N1 C1 94.0(7) 5
N1 Cd1 N1 C1 164.1(6) 3_565
N1 Cd1 N1 C1 -50.9(6) 6_565
N1 Cd1 N1 C1 -96.6(8) 2_665
N1 Cd1 N1 C1 -1.7(5) 4_665
N1 Cd1 N1 C2 -92.6(9) 5
N1 Cd1 N1 C2 -22.5(10) 3_565
N1 Cd1 N1 C2 122.4(10) 6_565
N1 Cd1 N1 C2 76.7(9) 2_665
N1 Cd1 N1 C2 171.6(11) 4_665
N1 Cd1 N1 Na1 0(100) 5
N1 Cd1 N1 Na1 0(100) 3_565
N1 Cd1 N1 Na1 0(25) 6_565
N1 Cd1 N1 Na1 0(100) 2_665
N1 Cd1 N1 Na1 0(100) 4_665
N1 Na1 N1 N2 -71.5(19) 5
N1 Na1 N1 N2 -1(2) 3_565
N1 Na1 N1 N2 144(2) 6_565
N1 Na1 N1 N2 97.9(18) 2_665
N1 Na1 N1 N2 -167(2) 4_665
N1 Na1 N1 C1 94.0(7) 5
N1 Na1 N1 C1 164.1(6) 3_565
N1 Na1 N1 C1 -50.9(6) 6_565
N1 Na1 N1 C1 -96.6(8) 2_665
N1 Na1 N1 C1 -1.7(5) 4_665
N1 Na1 N1 C2 -92.6(9) 5
N1 Na1 N1 C2 -22.5(10) 3_565
N1 Na1 N1 C2 122.4(10) 6_565
N1 Na1 N1 C2 76.7(9) 2_665
N1 Na1 N1 C2 171.6(11) 4_665
N1 Na1 N1 Cd1 0(100) 5
N1 Na1 N1 Cd1 0(100) 3_565
N1 Na1 N1 Cd1 0(25) 6_565
N1 Na1 N1 Cd1 0(100) 2_665
N1 Na1 N1 Cd1 0(100) 4_665
C1 N4 N3 N2 -5.5(14) .
C4 N4 N3 N2 150(3) .
Na2 N4 N3 N2 -170.5(10) .
Cd2 N4 N3 N2 -170.5(10) .
C1 N1 N2 N3 6.6(16) .
C2 N1 N2 N3 -152(3) .
Cd1 N1 N2 N3 173.0(12) .
Na1 N1 N2 N3 173.0(12) .
C2 N1 N2 C1 -158.6(18) .
Cd1 N1 N2 C1 166(2) .
Na1 N1 N2 C1 166(2) .
N4 N3 N2 N1 -0.8(19) .
N4 N3 N2 C1 3.9(10) .
C1 C1 N2 N1 -3(5) 4_665
N4 C1 N2 N1 170.4(12) .
C1 C1 N2 N3 -177(5) 4_665
N1 C1 N2 N3 -173.8(15) .
N4 C1 N2 N3 -3.4(9) .
N2 N1 C2 C3 18.9(16) .
C1 N1 C2 C3 -8(2) .
Cd1 N1 C2 C3 179.8(13) .
Na1 N1 C2 C3 179.8(13) .
N1 C2 C3 C4 11(3) .
C2 C3 C4 N4 -10(3) .
N3 N4 C4 C3 -23.6(17) .
C1 N4 C4 C3 6(2) .
Na2 N4 C4 C3 -178.7(14) .
Cd2 N4 C4 C3 -178.7(14) .
