#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:29:10 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349722.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_4349722
loop_
_publ_author_name
'Liu, Yu-Ling'
'Zhang, Wen'
_publ_section_title
;
 Cation-templated cyanometallate-based supramolecular rectangular cage
 compounds showing dielectric transitions
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1304
_journal_paper_doi               10.1039/C7QI00218A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety
'2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H11 Cd Cl2 Co N10'
_chemical_formula_weight         537.55
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2789(13)
_cell_length_b                   15.2789(13)
_cell_length_c                   8.650(4)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.8857
_cell_volume                     2019.3(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14456
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    2.157
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+6.3738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1259
_reflns_number_total             1303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00218a2.cif
_cod_data_source_block           1-183K
_cod_original_cell_volume        2019.2(10)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4349722
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2500 0.2500 1.1899(12) 0.0205(13) Uani 1 8 d S TU P
C2 C 0.1618(2) 0.1618(2) 0.9702(5) 0.0139(5) Uani 1 2 d S TU P
C3 C 0.2500 0.2500 0.7515(10) 0.0121(6) Uani 1 8 d S TU P
C4 C 0.1618(2) -0.1618(2) 1.0000 0.0137(5) Uani 1 2 d S TU P
C5 C 0.2500 -0.2500 0.7796(6) 0.0125(6) Uani 1 4 d DS TU P
C6 C 0.5069(8) 0.2283(6) 0.7019(16) 0.0729(18) Uani 0.5 1 d D U P
H6A H 0.5069 0.2128 0.8066 0.087 Uiso 0.5 1 d R U P
C7 C 0.5018(8) 0.2230(7) 0.4538(18) 0.0734(18) Uani 0.5 1 d D U P
H7A H 0.5018 0.2033 0.3519 0.088 Uiso 0.5 1 d R U P
C8 C 0.5036(9) 0.3073(9) 0.4930(14) 0.0729(18) Uani 0.5 1 d D U P
H8A H 0.5036 0.3597 0.4380 0.088 Uiso 0.5 1 d R U P
Cd1 Cd 0.0000 0.0000 1.0000 0.0137(2) Uani 1 4 d S T P
Cl1 Cl 0.01395(8) 0.01395(8) 1.29414(17) 0.0302(4) Uani 1 2 d S T P
Co1 Co 0.2500 0.2500 0.97000(14) 0.0106(3) Uani 1 8 d S TU P
Co2 Co 0.2500 -0.2500 1.0000 0.0105(3) Uani 1 8 d S TU P
H1 H 0.2500 0.2500 1.4217(16) 0.013 Uiso 1 8 d DS U P
H2 H 0.2500 -0.2500 0.5000 0.013 Uiso 1 8 d DS U P
N1 N 0.2500 0.2500 1.3199(10) 0.0217(13) Uani 1 8 d DS TU P
N2 N 0.1090(2) 0.1090(2) 0.9696(5) 0.0169(6) Uani 1 2 d S TU P
N3 N 0.2500 0.2500 0.6198(9) 0.0168(10) Uani 1 8 d S TU P
N4 N 0.1090(2) -0.1090(2) 1.0000 0.0166(6) Uani 1 2 d S TU P
N5 N 0.2500 -0.2500 0.6503(5) 0.0177(9) Uani 1 4 d DS TU P
N6 N 0.5039(9) 0.1756(8) 0.5852(13) 0.0733(18) Uani 0.5 1 d D U P
H6 H 0.5039 0.1192 0.5893 0.088 Uiso 0.5 1 d R U P
N7 N 0.5070(9) 0.3080(7) 0.6476(13) 0.0727(18) Uani 0.5 1 d D U P
H7 H 0.5070 0.3510 0.7119 0.087 Uiso 0.5 1 d R U 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'
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'
Co Co 0.3494 0.9721 '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'
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 C1 Co1 180.0 . .
N2 C2 Co1 179.7(4) . .
N3 C3 Co1 180.0 . .
N4 C4 Co2 180.0(4) . .
N5 C5 Co2 180.0 . .
C6 C6 N7 139.7(15) 13_565 13_565
C6 C6 N6 128.5(7) 13_565 .
N7 C6 N6 11.3(14) 13_565 .
C6 C6 N7 21.1(8) 13_565 .
N7 C6 N7 119(2) 13_565 .
N6 C6 N7 107.4(12) . .
C6 C6 N6 34.5(5) 13_565 13_565
N7 C6 N6 105.2(16) 13_565 13_565
N6 C6 N6 94.0(11) . 13_565
N7 C6 N6 13.5(8) . 13_565
C6 C6 C8 106.7(5) 13_565 13_565
N7 C6 C8 33.0(14) 13_565 13_565
N6 C6 C8 21.8(6) . 13_565
N7 C6 C8 85.6(9) . 13_565
N6 C6 C8 72.2(7) 13_565 13_565
C6 C6 H6A 104.7 13_565 .
N7 C6 H6A 115.6 13_565 .
N6 C6 H6A 126.7 . .
N7 C6 H6A 125.8 . .
N6 C6 H6A 139.1 13_565 .
C8 C6 H6A 148.6 13_565 .
C8 C7 C7 144(3) 13_565 13_565
C8 C7 C8 129(3) 13_565 .
C7 C7 C8 14.8(9) 13_565 .
C8 C7 N6 21(2) 13_565 .
C7 C7 N6 122.5(8) 13_565 .
C8 C7 N6 107.7(16) . .
C8 C7 N7 38(2) 13_565 13_565
C7 C7 N7 105.8(5) 13_565 13_565
C8 C7 N7 91.0(12) . 13_565
N6 C7 N7 16.8(7) . 13_565
C8 C7 N6 107(3) 13_565 13_565
C7 C7 N6 36.3(4) 13_565 13_565
C8 C7 N6 21.5(8) . 13_565
N6 C7 N6 86.2(12) . 13_565
N7 C7 N6 69.5(7) 13_565 13_565
C8 C7 H7A 107.4 13_565 .
C7 C7 H7A 108.8 13_565 .
C8 C7 H7A 123.6 . .
N6 C7 H7A 128.6 . .
N7 C7 H7A 145.3 13_565 .
N6 C7 H7A 145.1 13_565 .
C7 C8 N6 144(3) 13_565 13_565
C7 C8 C7 21.5(18) 13_565 .
N6 C8 C7 122.9(17) 13_565 .
C7 C8 N7 127(3) 13_565 .
N6 C8 N7 17.8(10) 13_565 .
C7 C8 N7 105.2(15) . .
C7 C8 C8 36(3) 13_565 13_565
N6 C8 C8 108.2(12) 13_565 13_565
C7 C8 C8 14.8(9) . 13_565
N7 C8 C8 90.5(8) . 13_565
C7 C8 C6 110(3) 13_565 13_565
N6 C8 C6 34.9(10) 13_565 13_565
C7 C8 C6 88.0(11) . 13_565
N7 C8 C6 17.2(7) . 13_565
C8 C8 C6 73.3(5) 13_565 13_565
C7 C8 H8A 113.0 13_565 .
N6 C8 H8A 102.6 13_565 .
C7 C8 H8A 134.5 . .
N7 C8 H8A 120.2 . .
C8 C8 H8A 149.3 13_565 .
C6 C8 H8A 137.5 13_565 .
N4 Cd1 N4 180.0 . 9_557
N4 Cd1 N2 90.000(1) . 9_557
N4 Cd1 N2 90.000(1) 9_557 9_557
N4 Cd1 N2 90.000(1) . .
N4 Cd1 N2 90.000(1) 9_557 .
N2 Cd1 N2 180.0 9_557 .
N4 Cd1 Cl1 90.0 . 9_557
N4 Cd1 Cl1 90.0 9_557 9_557
N2 Cd1 Cl1 89.60(10) 9_557 9_557
N2 Cd1 Cl1 90.40(10) . 9_557
N4 Cd1 Cl1 90.0 . .
N4 Cd1 Cl1 90.0 9_557 .
N2 Cd1 Cl1 90.39(10) 9_557 .
N2 Cd1 Cl1 89.61(10) . .
Cl1 Cd1 Cl1 180.0 9_557 .
C3 Co1 C1 180.0 . .
C3 Co1 C2 90.05(14) . 2
C1 Co1 C2 89.95(14) . 2
C3 Co1 C2 90.05(14) . .
C1 Co1 C2 89.95(14) . .
C2 Co1 C2 179.9(3) 2 .
C3 Co1 C2 90.05(14) . 4
C1 Co1 C2 89.95(14) . 4
C2 Co1 C2 90.000(1) 2 4
C2 Co1 C2 90.000(1) . 4
C3 Co1 C2 90.05(14) . 3
C1 Co1 C2 89.95(14) . 3
C2 Co1 C2 90.000(1) 2 3
C2 Co1 C2 90.000(1) . 3
C2 Co1 C2 179.9(3) 4 3
C4 Co2 C4 90.0 . 12_557
C4 Co2 C4 90.0 . 11_657
C4 Co2 C4 180.0 12_557 11_657
C4 Co2 C4 180.0 . 2_545
C4 Co2 C4 90.0 12_557 2_545
C4 Co2 C4 90.0 11_657 2_545
C4 Co2 C5 90.0 . 11_657
C4 Co2 C5 90.000(1) 12_557 11_657
C4 Co2 C5 90.000(1) 11_657 11_657
C4 Co2 C5 90.0 2_545 11_657
C4 Co2 C5 90.0 . .
C4 Co2 C5 90.000(1) 12_557 .
C4 Co2 C5 90.000(1) 11_657 .
C4 Co2 C5 90.0 2_545 .
C5 Co2 C5 180.0 11_657 .
C1 N1 H1 180.000(13) . .
C2 N2 Cd1 173.4(4) . .
C4 N4 Cd1 180.0(4) . .
C5 N5 H2 180.0 . .
N7 N6 C8 137(2) 13_565 13_565
N7 N6 C6 13.8(17) 13_565 .
C8 N6 C6 123.3(15) 13_565 .
N7 N6 C7 123(2) 13_565 .
C8 N6 C7 14.4(14) 13_565 .
C6 N6 C7 108.9(13) . .
N7 N6 C6 30.7(16) 13_565 13_565
C8 N6 C6 106.4(14) 13_565 13_565
C6 N6 C6 16.9(4) . 13_565
C7 N6 C6 92.0(12) . 13_565
N7 N6 C7 101(2) 13_565 13_565
C8 N6 C7 35.6(10) 13_565 13_565
C6 N6 C7 87.7(10) . 13_565
C7 N6 C7 21.2(6) . 13_565
C6 N6 C7 70.8(8) 13_565 13_565
N7 N6 H6 112.5 13_565 .
C8 N6 H6 110.5 13_565 .
C6 N6 H6 126.2 . .
C7 N6 H6 124.9 . .
C6 N6 H6 143.1 13_565 .
C7 N6 H6 146.1 13_565 .
N6 N7 C6 155(3) 13_565 13_565
N6 N7 C6 136(2) 13_565 .
C6 N7 C6 19.2(9) 13_565 .
N6 N7 C8 25.5(15) 13_565 .
C6 N7 C8 130(2) 13_565 .
C6 N7 C8 110.6(13) . .
N6 N7 C7 40.7(18) 13_565 13_565
C6 N7 C7 114.5(17) 13_565 13_565
C6 N7 C7 95.3(10) . 13_565
C8 N7 C7 15.3(9) . 13_565
N6 N7 N7 114.9(19) 13_565 13_565
C6 N7 N7 40.3(15) 13_565 13_565
C6 N7 N7 21.1(8) . 13_565
C8 N7 N7 89.5(8) . 13_565
C7 N7 N7 74.2(5) 13_565 13_565
N6 N7 H7 105.3 13_565 .
C6 N7 H7 99.4 13_565 .
C6 N7 H7 118.6 . .
C8 N7 H7 130.7 . .
C7 N7 H7 146.0 13_565 .
N7 N7 H7 139.7 13_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.124(13) .
C1 Co1 1.902(10) .
C2 N2 1.141(6) .
C2 Co1 1.907(5) .
C3 N3 1.139(12) .
C3 Co1 1.890(9) .
C4 N4 1.140(7) .
C4 Co2 1.906(5) .
C5 N5 1.118(7) .
C5 Co2 1.907(6) .
C6 C6 0.663(17) 13_565
C6 N7 0.727(13) 13_565
C6 N6 1.292(9) .
C6 N7 1.305(9) .
C6 N6 1.783(14) 13_565
C6 C8 1.888(18) 13_565
C6 H6A 0.9357 .
C7 C8 0.575(15) 13_565
C7 C7 0.82(2) 13_565
C7 C8 1.332(10) .
C7 N6 1.348(9) .
C7 N7 1.74(2) 13_565
C7 N6 1.922(14) 13_565
C7 H7A 0.9312 .
C8 C7 0.575(15) 13_565
C8 N6 0.839(15) 13_565
C8 N7 1.338(9) .
C8 C8 1.75(3) 13_565
C8 C6 1.888(18) 13_565
C8 H8A 0.9313 .
Cd1 N4 2.355(5) .
Cd1 N4 2.355(5) 9_557
Cd1 N2 2.369(4) 9_557
Cd1 N2 2.369(5) .
Cd1 Cl1 2.5620(19) 9_557
Cd1 Cl1 2.5620(19) .
Co1 C2 1.907(5) 2
Co1 C2 1.907(5) 4
Co1 C2 1.907(5) 3
Co2 C4 1.906(5) 12_557
Co2 C4 1.906(5) 11_657
Co2 C4 1.906(5) 2_545
Co2 C5 1.907(6) 11_657
N1 H1 0.881(10) .
N5 H2 1.300(5) .
N6 N7 0.597(13) 13_565
N6 C8 0.839(15) 13_565
N6 C6 1.783(14) 13_565
N6 C7 1.922(14) 13_565
N6 H6 0.8618 .
N7 N6 0.597(13) 13_565
N7 C6 0.727(13) 13_565
N7 C7 1.74(2) 13_565
N7 N7 1.77(2) 13_565
N7 H7 0.8609 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 Cl1 0.86 2.49 3.189(11) 138.5 10_667
N6 H6 Cl1 0.86 2.28 3.082(12) 155.7 11_657
N5 H2 N5 1.300(5) 1.300(5) 2.600(9) 180.000(1) 11_656
N1 H1 N3 0.881(10) 1.713(16) 2.594(12) 180.000(8) 1_556
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_4
C8 C7 C8 C7 180.00(2) 13_565 13_565
N6 C7 C8 C7 -177(3) . 13_565
N7 C7 C8 C7 -178(3) 13_565 13_565
N6 C7 C8 C7 -175(5) 13_565 13_565
C8 C7 C8 N6 -5(5) 13_565 13_565
C7 C7 C8 N6 175(5) 13_565 13_565
N6 C7 C8 N6 -2(2) . 13_565
N7 C7 C8 N6 -3(3) 13_565 13_565
C8 C7 C8 N7 -2(4) 13_565 .
C7 C7 C8 N7 178(4) 13_565 .
N6 C7 C8 N7 0.2(12) . .
N7 C7 C8 N7 -0.6(10) 13_565 .
N6 C7 C8 N7 2(2) 13_565 .
C7 C7 C8 C8 179.999(15) 13_565 13_565
N6 C7 C8 C8 3(3) . 13_565
N7 C7 C8 C8 2(3) 13_565 13_565
N6 C7 C8 C8 5(5) 13_565 13_565
C8 C7 C8 C6 -3(4) 13_565 13_565
C7 C7 C8 C6 177(4) 13_565 13_565
N6 C7 C8 C6 -0.2(8) . 13_565
N7 C7 C8 C6 -1.1(10) 13_565 13_565
N6 C7 C8 C6 2(2) 13_565 13_565
C6 C6 N6 N7 171(8) 13_565 13_565
N7 C6 N6 N7 170(9) . 13_565
N6 C6 N6 N7 171(8) 13_565 13_565
C8 C6 N6 N7 168(10) 13_565 13_565
C6 C6 N6 C8 3(3) 13_565 13_565
N7 C6 N6 C8 -168(10) 13_565 13_565
N7 C6 N6 C8 2(2) . 13_565
N6 C6 N6 C8 3(3) 13_565 13_565
C6 C6 N6 C7 0.9(12) 13_565 .
N7 C6 N6 C7 -170(9) 13_565 .
N7 C6 N6 C7 -0.2(12) . .
N6 C6 N6 C7 0.9(12) 13_565 .
C8 C6 N6 C7 -1.7(18) 13_565 .
N7 C6 N6 C6 -171(8) 13_565 13_565
N7 C6 N6 C6 -1.1(9) . 13_565
N6 C6 N6 C6 0.005(11) 13_565 13_565
C8 C6 N6 C6 -3(3) 13_565 13_565
C6 C6 N6 C7 0.6(8) 13_565 13_565
N7 C6 N6 C7 -170(8) 13_565 13_565
N7 C6 N6 C7 -0.5(10) . 13_565
N6 C6 N6 C7 0.6(8) 13_565 13_565
C8 C6 N6 C7 -2(2) 13_565 13_565
C8 C7 N6 N7 171(8) 13_565 13_565
C7 C7 N6 N7 -4(3) 13_565 13_565
C8 C7 N6 N7 -3(3) . 13_565
N6 C7 N6 N7 -4(3) 13_565 13_565
C7 C7 N6 C8 -175(6) 13_565 13_565
C8 C7 N6 C8 -174(6) . 13_565
N7 C7 N6 C8 -171(8) 13_565 13_565
N6 C7 N6 C8 -175(6) 13_565 13_565
C8 C7 N6 C6 174(6) 13_565 .
C7 C7 N6 C6 -0.8(11) 13_565 .
C8 C7 N6 C6 0.0(11) . .
N7 C7 N6 C6 3(2) 13_565 .
N6 C7 N6 C6 -0.8(11) 13_565 .
C8 C7 N6 C6 174(6) 13_565 13_565
C7 C7 N6 C6 -0.6(8) 13_565 13_565
C8 C7 N6 C6 0.2(9) . 13_565
N7 C7 N6 C6 3(3) 13_565 13_565
N6 C7 N6 C6 -0.6(8) 13_565 13_565
C8 C7 N6 C7 175(6) 13_565 13_565
C8 C7 N6 C7 0.8(9) . 13_565
N7 C7 N6 C7 4(3) 13_565 13_565
N6 C7 N6 C7 0.000(8) 13_565 13_565
C6 C6 N7 N6 -173(6) 13_565 13_565
N7 C6 N7 N6 7(6) 13_565 13_565
N6 C6 N7 N6 5(4) . 13_565
C8 C6 N7 N6 5(4) 13_565 13_565
N7 C6 N7 C6 -179.990(14) 13_565 13_565
N6 C6 N7 C6 178(2) . 13_565
N6 C6 N7 C6 173(6) 13_565 13_565
C8 C6 N7 C6 178(2) 13_565 13_565
C6 C6 N7 C8 -177(3) 13_565 .
N7 C6 N7 C8 3(3) 13_565 .
N6 C6 N7 C8 0.3(15) . .
N6 C6 N7 C8 -4(3) 13_565 .
C8 C6 N7 C8 0.9(10) 13_565 .
C6 C6 N7 C7 -177(3) 13_565 13_565
N7 C6 N7 C7 3(3) 13_565 13_565
N6 C6 N7 C7 0.5(11) . 13_565
N6 C6 N7 C7 -4(3) 13_565 13_565
C8 C6 N7 C7 1.1(10) 13_565 13_565
C6 C6 N7 N7 179.990(15) 13_565 13_565
N6 C6 N7 N7 -2(2) . 13_565
N6 C6 N7 N7 -7(6) 13_565 13_565
C8 C6 N7 N7 -2(2) 13_565 13_565
C7 C8 N7 N6 -172(7) 13_565 13_565
C7 C8 N7 N6 -173(6) . 13_565
C8 C8 N7 N6 -174(5) 13_565 13_565
C6 C8 N7 N6 -172(7) 13_565 13_565
C7 C8 N7 C6 0(4) 13_565 13_565
N6 C8 N7 C6 172(7) 13_565 13_565
C7 C8 N7 C6 -1(3) . 13_565
C8 C8 N7 C6 -2(2) 13_565 13_565
C7 C8 N7 C6 1(3) 13_565 .
N6 C8 N7 C6 173(6) 13_565 .
C7 C8 N7 C6 -0.3(15) . .
C8 C8 N7 C6 -0.9(11) 13_565 .
C6 C8 N7 C6 1.1(13) 13_565 .
N6 C8 N7 C7 172(7) 13_565 13_565
C7 C8 N7 C7 -1.1(18) . 13_565
C8 C8 N7 C7 -2(3) 13_565 13_565
C6 C8 N7 C7 0(4) 13_565 13_565
C7 C8 N7 N7 2(3) 13_565 13_565
N6 C8 N7 N7 174(5) 13_565 13_565
C7 C8 N7 N7 0.6(10) . 13_565
C8 C8 N7 N7 0.000(3) 13_565 13_565
C6 C8 N7 N7 2(2) 13_565 13_565
