#------------------------------------------------------------------------------
#$Date: 2016-11-07 03:49:45 +0200 (Mon, 07 Nov 2016) $
#$Revision: 187997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227006.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_7227006
loop_
_publ_author_name
'Qian, Kun'
'Shao, Feng'
'Yan, Zhihong'
'Pang, Jie'
'Chen, Xiaodong'
'Yang, Changxin'
_publ_section_title
;
 A perovskite-type cage compound as a temperature-triggered dielectric
 switchable material
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7671
_journal_paper_doi               10.1039/C6CE01421F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 Co K N6, 2(C3 H8 N)'
_chemical_formula_sum            'C12 H16 Co K N8'
_chemical_formula_weight         370.36
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1lrd4w
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8233(15)
_cell_length_b                   11.8233(15)
_cell_length_c                   11.8233(15)
_cell_measurement_reflns_used    3518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.11
_cell_volume                     1652.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10420
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.246
_diffrn_reflns_theta_min         2.436
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0405
_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)+(0.06P)²+1.44P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                294
_reflns_number_total             427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01421f2.cif
_cod_data_source_block           293-20160124
_cod_original_cell_volume        1652.8(6)
_cod_database_code               7227006
_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.
;
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.860
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
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 0.5000 0.8406(6) 0.5000 0.0435(15) Uani 1 8 d S T P
C2 C 0.5000 1.0000 0.3368(4) 0.0393(10) Uani 1 4 d S T P
C3 C 0.1629(6) 1.0000 0.0000 0.0435(14) Uani 1 8 d S T P
C4 C 0.2361(11) 0.8042(12) 0.3310(11) 0.048 Uani 0.1667 1 d . . P
H4A H 0.1764 0.7977 0.3864 0.057 Uiso 0.1667 1 d R U P
H4B H 0.2844 0.8677 0.3484 0.057 Uiso 0.1667 1 d R U P
C5 C 0.1959(2) 0.8041(2) 0.1959(2) 0.0405(11) Uani 1 6 d S T P
H5A H 0.2238 0.8658 0.1505 0.049 Uiso 0.1667 1 d R U P
H5B H 0.1151 0.7954 0.1888 0.049 Uiso 0.1667 1 d R U P
C6 C 0.2663(11) 0.6944(13) 0.1851(12) 0.047 Uani 0.1667 1 d . . P
H6A H 0.3273 0.6995 0.1311 0.056 Uiso 0.1667 1 d R U P
H6B H 0.2193 0.6296 0.1691 0.056 Uiso 0.1667 1 d R U P
Co1 Co 0.5000 1.0000 0.5000 0.0354(4) Uani 1 16 d S T P
Co2 Co 0.0000 1.0000 0.0000 0.0373(6) Uani 1 48 d S T P
K1 K 0.5000 0.5000 0.5000 0.0385(8) Uani 1 48 d S T P
K2 K 0.5000 1.0000 0.0000 0.0359(5) Uani 1 16 d S T P
N1 N 0.5000 0.7451(4) 0.5000 0.0516(15) Uani 1 8 d S T P
N2 N 0.5000 1.0000 0.2391(3) 0.0457(10) Uani 1 4 d S T P
N3 N 0.2604(5) 1.0000 0.0000 0.0499(15) Uani 1 8 d S T P
N4 N 0.3040(2) 0.6960(2) 0.3040(2) 0.0382(10) Uani 1 6 d S T P
H4C H 0.2783 0.6380 0.3469 0.046 Uiso 0.1667 1 d R U P
H4D H 0.3798 0.7038 0.3112 0.046 Uiso 0.1667 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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 180.0 . .
N3 C3 Co2 180.0 . .
C6 C4 C4 135(3) 45_566 43_665
C6 C4 C6 117(4) 45_566 14_566
C4 C4 C6 18.6(9) 43_665 14_566
C6 C4 C6 9.2(16) 45_566 13_665
C4 C4 C6 126.4(11) 43_665 13_665
C6 C4 C6 107.9(19) 14_566 13_665
C6 C4 N4 73(3) 45_566 .
C4 C4 N4 77.4(4) 43_665 .
C6 C4 N4 65.8(13) 14_566 .
C6 C4 N4 64.8(11) 13_665 .
C6 C4 C4 16(3) 45_566 48
C4 C4 C4 119.997(4) 43_665 48
C6 C4 C4 101.5(9) 14_566 48
C6 C4 C4 6.8(11) 13_665 48
N4 C4 C4 59.0(4) . 48
C6 C4 C6 101(3) 45_566 48
C4 C4 C6 34.1(5) 43_665 48
C6 C4 C6 15.6(6) 14_566 48
C6 C4 C6 92.4(16) 13_665 48
N4 C4 C6 55.4(8) . 48
C4 C4 C6 86.0(5) 48 48
C6 C4 C5 67(3) 45_566 .
C4 C4 C5 78.3(4) 43_665 .
C6 C4 C5 64.6(14) 14_566 .
C6 C4 C5 63.8(13) 13_665 .
N4 C4 C5 87.1(6) . .
C4 C4 C5 61.6(4) 48 .
C6 C4 C5 56.1(9) 48 .
C6 C4 C4 32(2) 45_566 14_566
C4 C4 C4 103.1(5) 43_665 14_566
C6 C4 C4 84.7(11) 14_566 14_566
C6 C4 C4 23.4(9) 13_665 14_566
N4 C4 C4 49.4(4) . 14_566
C4 C4 C4 16.9(5) 48 14_566
C6 C4 C4 69.1(7) 48 14_566
C5 C4 C4 52.9(4) . 14_566
C6 C4 C4 92(2) 45_566 13_665
C4 C4 C4 43.1(5) 43_665 13_665
C6 C4 C4 24.8(11) 14_566 13_665
C6 C4 C4 83.3(9) 13_665 13_665
N4 C4 C4 49.4(4) . 13_665
C4 C4 C4 76.9(5) 48 13_665
C6 C4 C4 9.2(7) 48 13_665
C5 C4 C4 52.9(4) . 13_665
C4 C4 C4 59.999(1) 14_566 13_665
C6 C4 H4A 169.0 45_566 .
C4 C4 H4A 55.1 43_665 .
C6 C4 H4A 73.6 14_566 .
C6 C4 H4A 178.1 13_665 .
N4 C4 H4A 117.1 . .
C4 C4 H4A 175.0 48 .
C6 C4 H4A 89.1 48 .
C5 C4 H4A 116.2 . .
C4 C4 H4A 158.2 14_566 .
C4 C4 H4A 98.2 13_665 .
C6 C4 H4B 59.4 45_566 .
C4 C4 H4B 165.5 43_665 .
C6 C4 H4B 175.8 14_566 .
C6 C4 H4B 68.0 13_665 .
N4 C4 H4B 112.4 . .
C4 C4 H4B 74.5 48 .
C6 C4 H4B 160.4 48 .
C5 C4 H4B 111.9 . .
C4 C4 H4B 91.3 14_566 .
C4 C4 H4B 151.3 13_665 .
H4A C4 H4B 110.5 . .
C6 C5 C6 24.5(7) 13_665 45_566
C6 C5 C6 81.3(10) 13_665 48
C6 C5 C6 70.3(8) 45_566 48
C6 C5 C6 52.1(8) 13_665 43_665
C6 C5 C6 70.3(8) 45_566 43_665
C6 C5 C6 70.3(8) 48 43_665
C6 C5 C6 70.3(8) 13_665 14_566
C6 C5 C6 52.1(8) 45_566 14_566
C6 C5 C6 24.5(7) 48 14_566
C6 C5 C6 81.3(10) 43_665 14_566
C6 C5 C6 70.3(8) 13_665 .
C6 C5 C6 81.3(10) 45_566 .
C6 C5 C6 52.1(8) 48 .
C6 C5 C6 24.5(7) 43_665 .
C6 C5 C6 70.3(8) 14_566 .
C6 C5 C4 16.8(5) 13_665 48
C6 C5 C4 41.0(5) 45_566 48
C6 C5 C4 85.8(6) 48 48
C6 C5 C4 38.7(5) 43_665 48
C6 C5 C4 80.9(6) 14_566 48
C6 C5 C4 60.6(6) . 48
C6 C5 C4 38.7(5) 13_665 14_566
C6 C5 C4 60.6(6) 45_566 14_566
C6 C5 C4 80.9(6) 48 14_566
C6 C5 C4 16.8(5) 43_665 14_566
C6 C5 C4 85.8(6) 14_566 14_566
C6 C5 C4 41.0(5) . 14_566
C4 C5 C4 23.3(8) 48 14_566
C6 C5 C4 60.6(6) 13_665 43_665
C6 C5 C4 38.7(5) 45_566 43_665
C6 C5 C4 41.0(5) 48 43_665
C6 C5 C4 85.8(6) 43_665 43_665
C6 C5 C4 16.8(5) 14_566 43_665
C6 C5 C4 80.9(6) . 43_665
C4 C5 C4 74.2(8) 48 43_665
C4 C5 C4 85.4(11) 14_566 43_665
C6 C5 C4 85.8(6) 13_665 13_665
C6 C5 C4 80.9(6) 45_566 13_665
C6 C5 C4 16.8(5) 48 13_665
C6 C5 C4 60.6(6) 43_665 13_665
C6 C5 C4 41.0(5) 14_566 13_665
C6 C5 C4 38.7(5) . 13_665
C4 C5 C4 85.4(11) 48 13_665
C4 C5 C4 74.2(8) 14_566 13_665
C4 C5 C4 56.9(8) 43_665 13_665
C6 C5 C4 80.9(6) 13_665 45_566
C6 C5 C4 85.8(6) 45_566 45_566
C6 C5 C4 38.7(5) 48 45_566
C6 C5 C4 41.0(5) 43_665 45_566
C6 C5 C4 60.6(6) 14_566 45_566
C6 C5 C4 16.8(5) . 45_566
C4 C5 C4 74.2(8) 48 45_566
C4 C5 C4 56.9(8) 14_566 45_566
C4 C5 C4 74.2(8) 43_665 45_566
C4 C5 C4 23.3(8) 13_665 45_566
C6 C5 C4 41.0(5) 13_665 .
C6 C5 C4 16.8(5) 45_566 .
C6 C5 C4 60.6(6) 48 .
C6 C5 C4 80.9(6) 43_665 .
C6 C5 C4 38.7(5) 14_566 .
C6 C5 C4 85.8(6) . .
C4 C5 C4 56.9(8) 48 .
C4 C5 C4 74.2(8) 14_566 .
C4 C5 C4 23.3(8) 43_665 .
C4 C5 C4 74.2(8) 13_665 .
C4 C5 C4 85.4(11) 45_566 .
C6 C5 H5A 87.1 13_665 .
C6 C5 H5A 102.7 45_566 .
C6 C5 H5A 164.4 48 .
C6 C5 H5A 94.3 43_665 .
C6 C5 H5A 154.5 14_566 .
C6 C5 H5A 113.9 . .
C4 C5 H5A 80.2 48 .
C4 C5 H5A 83.5 14_566 .
C4 C5 H5A 138.5 43_665 .
C4 C5 H5A 152.2 13_665 .
C4 C5 H5A 128.9 45_566 .
C4 C5 H5A 115.8 . .
C6 C5 H5B 152.4 13_665 .
C6 C5 H5B 128.0 45_566 .
C6 C5 H5B 82.8 48 .
C6 C5 H5B 140.0 43_665 .
C6 C5 H5B 86.2 14_566 .
C6 C5 H5B 115.9 . .
C4 C5 H5B 167.0 48 .
C4 C5 H5B 156.8 14_566 .
C4 C5 H5B 93.0 43_665 .
C4 C5 H5B 85.5 13_665 .
C4 C5 H5B 100.4 45_566 .
C4 C5 H5B 111.5 . .
H5A C5 H5B 111.8 . .
C4 C6 C6 164(3) 45_566 43_665
C4 C6 C4 26(2) 45_566 13_665
C6 C6 C4 138.4(9) 43_665 13_665
C4 C6 C4 157(4) 45_566 14_566
C6 C6 C4 6.8(11) 43_665 14_566
C4 C6 C4 131.8(19) 13_665 14_566
C4 C6 C6 45(3) 45_566 48
C6 C6 C6 120.000(1) 43_665 48
C4 C6 C6 18.6(9) 13_665 48
C4 C6 C6 113.5(11) 14_566 48
C4 C6 N4 89(3) 45_566 .
C6 C6 N4 77.1(3) 43_665 .
C4 C6 N4 72.7(12) 13_665 .
C4 C6 N4 71.3(12) 14_566 .
C6 C6 N4 62.6(5) 48 .
C4 C6 C5 96(4) 45_566 .
C6 C6 C5 77.7(3) 43_665 .
C4 C6 C5 76.7(14) 13_665 .
C4 C6 C5 75.2(14) 14_566 .
C6 C6 C5 63.9(4) 48 .
N4 C6 C5 94.1(9) . .
C4 C6 C4 138(3) 45_566 48
C6 C6 C4 26.0(5) 43_665 48
C4 C6 C4 112.4(13) 13_665 48
C4 C6 C4 19.5(9) 14_566 48
C6 C6 C4 94.0(5) 48 48
N4 C6 C4 59.5(8) . 48
C5 C6 C4 63.4(9) . 48
C4 C6 C6 123(3) 45_566 13_665
C6 C6 C6 41.4(5) 43_665 13_665
C4 C6 C6 97.1(10) 13_665 13_665
C4 C6 C6 34.9(11) 14_566 13_665
C6 C6 C6 78.6(5) 48 13_665
N4 C6 C6 52.9(5) . 13_665
C5 C6 C6 54.9(4) . 13_665
C4 C6 C6 15.5(5) 48 13_665
C4 C6 C6 63(3) 45_566 14_566
C6 C6 C6 101.4(5) 43_665 14_566
C4 C6 C6 37.2(10) 13_665 14_566
C4 C6 C6 94.9(11) 14_566 14_566
C6 C6 C6 18.6(5) 48 14_566
N4 C6 C6 52.9(5) . 14_566
C5 C6 C6 54.9(4) . 14_566
C4 C6 C6 75.4(5) 48 14_566
C6 C6 C6 60.000(2) 13_665 14_566
C4 C6 C6 105(3) 45_566 45_566
C6 C6 C6 60.000(2) 43_665 45_566
C4 C6 C6 78.5(9) 13_665 45_566
C4 C6 C6 53.6(12) 14_566 45_566
C6 C6 C6 60.000(2) 48 45_566
N4 C6 C6 46.9(6) . 45_566
C5 C6 C6 49.3(5) . 45_566
C4 C6 C6 34.1(5) 48 45_566
C6 C6 C6 18.6(5) 13_665 45_566
C6 C6 C6 41.4(5) 14_566 45_566
C4 C6 H6A 139.9 45_566 .
C6 C6 H6A 55.0 43_665 .
C4 C6 H6A 166.2 13_665 .
C4 C6 H6A 61.5 14_566 .
C6 C6 H6A 175.0 48 .
N4 C6 H6A 113.9 . .
C5 C6 H6A 113.8 . .
C4 C6 H6A 81.0 48 .
C6 C6 H6A 96.4 13_665 .
C6 C6 H6A 156.4 14_566 .
C6 C6 H6A 115.0 45_566 .
C4 C6 H6B 30.0 45_566 .
C6 C6 H6B 165.6 43_665 .
C4 C6 H6B 56.0 13_665 .
C4 C6 H6B 171.6 14_566 .
C6 C6 H6B 74.4 48 .
N4 C6 H6B 111.8 . .
C5 C6 H6B 111.8 . .
C4 C6 H6B 168.3 48 .
C6 C6 H6B 153.1 13_665 .
C6 C6 H6B 93.1 14_566 .
C6 C6 H6B 134.4 45_566 .
H6A C6 H6B 110.5 . .
C1 Co1 C1 180.0 25_676 .
C1 Co1 C2 90.000(1) 25_676 32_675
C1 Co1 C2 90.000(1) . 32_675
C1 Co1 C2 90.000(1) 25_676 8_556
C1 Co1 C2 90.000(1) . 8_556
C2 Co1 C2 180.0 32_675 8_556
C1 Co1 C2 90.0 25_676 25_676
C1 Co1 C2 90.0 . 25_676
C2 Co1 C2 90.000(1) 32_675 25_676
C2 Co1 C2 90.000(1) 8_556 25_676
C1 Co1 C2 90.0 25_676 .
C1 Co1 C2 90.0 . .
C2 Co1 C2 90.000(1) 32_675 .
C2 Co1 C2 90.000(1) 8_556 .
C2 Co1 C2 180.0 25_676 .
C3 Co2 C3 180.0 32_575 8
C3 Co2 C3 90.0 32_575 25_575
C3 Co2 C3 90.000(1) 8 25_575
C3 Co2 C3 90.0 32_575 2_665
C3 Co2 C3 90.0 8 2_665
C3 Co2 C3 90.000(1) 25_575 2_665
C3 Co2 C3 90.0 32_575 26_465
C3 Co2 C3 90.0 8 26_465
C3 Co2 C3 90.000(1) 25_575 26_465
C3 Co2 C3 180.0 2_665 26_465
C3 Co2 C3 90.000(1) 32_575 .
C3 Co2 C3 90.0 8 .
C3 Co2 C3 180.0 25_575 .
C3 Co2 C3 90.000(1) 2_665 .
C3 Co2 C3 90.0 26_465 .
N1 K1 N1 90.0 . 29_656
N1 K1 N1 180.0 . 25_666
N1 K1 N1 90.0 29_656 25_666
N1 K1 N1 90.0 . 2_655
N1 K1 N1 90.000(1) 29_656 2_655
N1 K1 N1 90.000(1) 25_666 2_655
N1 K1 N1 90.000(1) . 26_566
N1 K1 N1 90.0 29_656 26_566
N1 K1 N1 90.0 25_666 26_566
N1 K1 N1 180.0 2_655 26_566
N1 K1 N1 90.0 . 5_565
N1 K1 N1 180.0 29_656 5_565
N1 K1 N1 90.0 25_666 5_565
N1 K1 N1 90.0 2_655 5_565
N1 K1 N1 90.0 26_566 5_565
N2 K2 N2 90.0 . 29_666
N2 K2 N2 90.0 . 5_564
N2 K2 N2 180.0 29_666 5_564
N2 K2 N2 180.0 . 25_675
N2 K2 N2 90.0 29_666 25_675
N2 K2 N2 90.0 5_564 25_675
N2 K2 N3 90.000(1) . 25_675
N2 K2 N3 90.000(1) 29_666 25_675
N2 K2 N3 90.0 5_564 25_675
N2 K2 N3 90.0 25_675 25_675
N2 K2 N3 90.0 . .
N2 K2 N3 90.0 29_666 .
N2 K2 N3 90.0 5_564 .
N2 K2 N3 90.0 25_675 .
N3 K2 N3 180.0 25_675 .
C1 N1 K1 180.0 . .
C2 N2 K2 180.0 . .
C3 N3 K2 180.0 . .
C6 N4 C6 54.9(10) . 48
C6 N4 C6 86.2(13) . 45_566
C6 N4 C6 74.3(11) 48 45_566
C6 N4 C6 25.8(7) . 43_665
C6 N4 C6 74.3(11) 48 43_665
C6 N4 C6 74.3(11) 45_566 43_665
C6 N4 C6 74.3(11) . 14_566
C6 N4 C6 25.8(7) 48 14_566
C6 N4 C6 54.9(10) 45_566 14_566
C6 N4 C6 86.2(13) 43_665 14_566
C6 N4 C6 74.3(11) . 13_665
C6 N4 C6 86.2(13) 48 13_665
C6 N4 C6 25.8(7) 45_566 13_665
C6 N4 C6 54.9(10) 43_665 13_665
C6 N4 C6 74.3(11) 14_566 13_665
C6 N4 C4 41.5(5) . 13_665
C6 N4 C4 18.3(5) 48 13_665
C6 N4 C4 87.4(6) 45_566 13_665
C6 N4 C4 65.0(6) 43_665 13_665
C6 N4 C4 43.9(5) 14_566 13_665
C6 N4 C4 93.0(7) 13_665 13_665
C6 N4 C4 18.3(5) . 45_566
C6 N4 C4 41.5(5) 48 45_566
C6 N4 C4 93.0(7) 45_566 45_566
C6 N4 C4 43.9(5) 43_665 45_566
C6 N4 C4 65.0(6) 14_566 45_566
C6 N4 C4 87.4(6) 13_665 45_566
C4 N4 C4 25.2(9) 13_665 45_566
C6 N4 C4 65.0(6) . 48
C6 N4 C4 93.0(7) 48 48
C6 N4 C4 43.9(5) 45_566 48
C6 N4 C4 41.5(5) 43_665 48
C6 N4 C4 87.4(6) 14_566 48
C6 N4 C4 18.3(5) 13_665 48
C4 N4 C4 94.2(11) 13_665 48
C4 N4 C4 81.3(8) 45_566 48
C6 N4 C4 87.4(6) . 43_665
C6 N4 C4 43.9(5) 48 43_665
C6 N4 C4 41.5(5) 45_566 43_665
C6 N4 C4 93.0(7) 43_665 43_665
C6 N4 C4 18.3(5) 14_566 43_665
C6 N4 C4 65.0(6) 13_665 43_665
C4 N4 C4 61.9(8) 13_665 43_665
C4 N4 C4 81.3(8) 45_566 43_665
C4 N4 C4 81.3(8) 48 43_665
C6 N4 C4 43.9(5) . 14_566
C6 N4 C4 87.4(6) 48 14_566
C6 N4 C4 65.0(6) 45_566 14_566
C6 N4 C4 18.3(5) 43_665 14_566
C6 N4 C4 93.0(7) 14_566 14_566
C6 N4 C4 41.5(5) 13_665 14_566
C4 N4 C4 81.3(8) 13_665 14_566
C4 N4 C4 61.9(8) 45_566 14_566
C4 N4 C4 25.2(9) 48 14_566
C4 N4 C4 94.2(11) 43_665 14_566
C6 N4 C4 93.0(7) . .
C6 N4 C4 65.0(6) 48 .
C6 N4 C4 18.3(5) 45_566 .
C6 N4 C4 87.4(6) 43_665 .
C6 N4 C4 41.5(5) 14_566 .
C6 N4 C4 43.9(5) 13_665 .
C4 N4 C4 81.3(8) 13_665 .
C4 N4 C4 94.2(11) 45_566 .
C4 N4 C4 61.9(8) 48 .
C4 N4 C4 25.2(9) 43_665 .
C4 N4 C4 81.3(8) 14_566 .
C6 N4 H4C 115.0 . .
C6 N4 H4C 80.8 48 .
C6 N4 H4C 127.8 45_566 .
C6 N4 H4C 140.1 43_665 .
C6 N4 H4C 84.4 14_566 .
C6 N4 H4C 153.6 13_665 .
C4 N4 H4C 81.8 13_665 .
C4 N4 H4C 97.6 45_566 .
C4 N4 H4C 171.3 48 .
C4 N4 H4C 90.0 43_665 .
C4 N4 H4C 158.1 14_566 .
C4 N4 H4C 109.7 . .
C6 N4 H4D 113.0 . .
C6 N4 H4D 166.9 48 .
C6 N4 H4D 101.6 45_566 .
C6 N4 H4D 92.6 43_665 .
C6 N4 H4D 155.8 14_566 .
C6 N4 H4D 85.3 13_665 .
C4 N4 H4D 152.9 13_665 .
C4 N4 H4D 127.9 45_566 .
C4 N4 H4D 76.1 48 .
C4 N4 H4D 138.4 43_665 .
C4 N4 H4D 79.6 14_566 .
C4 N4 H4D 114.3 . .
H4C N4 H4D 110.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.129(7) .
C1 Co1 1.884(7) .
C2 N2 1.155(5) .
C2 Co1 1.930(4) .
C3 N3 1.153(7) .
C3 Co2 1.926(7) .
C4 C6 0.484(13) 45_566
C4 C4 0.67(2) 43_665
C4 C6 1.071(14) 14_566
C4 C6 1.130(15) 13_665
C4 N4 1.543(16) .
C4 C4 1.59(2) 48
C4 C6 1.623(18) 48
C4 C5 1.666(14) .
C4 C4 2.01(2) 14_566
C4 C4 2.01(2) 13_665
C4 H4A 0.9652 .
C4 H4B 0.9653 .
C5 C6 1.546(19) 13_665
C5 C6 1.546(19) 45_566
C5 C6 1.546(19) 48
C5 C6 1.546(19) 43_665
C5 C6 1.546(19) 14_566
C5 C6 1.546(19) .
C5 C4 1.666(14) 48
C5 C4 1.666(14) 14_566
C5 C4 1.666(14) 43_665
C5 C4 1.666(14) 13_665
C5 C4 1.666(14) 45_566
C5 H5A 0.9644 .
C5 H5B 0.9652 .
C6 C4 0.484(13) 45_566
C6 C6 0.657(19) 43_665
C6 C4 1.071(14) 13_665
C6 C4 1.130(15) 14_566
C6 C6 1.36(3) 48
C6 N4 1.474(14) .
C6 C4 1.623(18) 48
C6 C6 1.78(3) 13_665
C6 C6 1.78(3) 14_566
C6 C6 2.02(3) 45_566
C6 H6A 0.9652 .
C6 H6B 0.9653 .
Co1 C1 1.884(7) 25_676
Co1 C2 1.930(4) 32_675
Co1 C2 1.930(4) 8_556
Co1 C2 1.930(4) 25_676
Co2 C3 1.926(7) 32_575
Co2 C3 1.926(7) 8
Co2 C3 1.926(7) 25_575
Co2 C3 1.926(7) 2_665
Co2 C3 1.926(7) 26_465
K1 N1 2.898(5) .
K1 N1 2.898(5) 29_656
K1 N1 2.898(5) 25_666
K1 N1 2.898(5) 2_655
K1 N1 2.898(5) 26_566
K1 N1 2.898(5) 5_565
K2 N2 2.827(4) .
K2 N2 2.827(4) 29_666
K2 N2 2.827(4) 5_564
K2 N2 2.827(4) 25_675
K2 N3 2.833(6) 25_675
K2 N3 2.833(6) .
N4 C6 1.474(14) 48
N4 C6 1.474(14) 45_566
N4 C6 1.474(14) 43_665
N4 C6 1.474(14) 14_566
N4 C6 1.474(14) 13_665
N4 C4 1.543(16) 13_665
N4 C4 1.543(16) 45_566
N4 C4 1.543(16) 48
N4 C4 1.543(16) 43_665
N4 C4 1.543(16) 14_566
N4 H4C 0.9054 .
N4 H4D 0.9049 .
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
C6 C4 C5 C6 9.3(19) 45_566 13_665
C4 C4 C5 C6 -141.0(11) 43_665 13_665
C6 C4 C5 C6 -128(2) 14_566 13_665
N4 C4 C5 C6 -63.3(11) . 13_665
C4 C4 C5 C6 -7.2(14) 48 13_665
C6 C4 C5 C6 -112.7(17) 48 13_665
C4 C4 C5 C6 -24.4(13) 14_566 13_665
C4 C4 C5 C6 -102.1(9) 13_665 13_665
C4 C4 C5 C6 -150(3) 43_665 45_566
C6 C4 C5 C6 -137(4) 14_566 45_566
C6 C4 C5 C6 -9.3(19) 13_665 45_566
N4 C4 C5 C6 -73(3) . 45_566
C4 C4 C5 C6 -17(3) 48 45_566
C6 C4 C5 C6 -122(4) 48 45_566
C4 C4 C5 C6 -34(3) 14_566 45_566
C4 C4 C5 C6 -111(3) 13_665 45_566
C6 C4 C5 C6 122(4) 45_566 48
C4 C4 C5 C6 -28.3(7) 43_665 48
C6 C4 C5 C6 -15.1(7) 14_566 48
C6 C4 C5 C6 112.7(17) 13_665 48
N4 C4 C5 C6 49.5(7) . 48
C4 C4 C5 C6 105.5(5) 48 48
C4 C4 C5 C6 88.3(6) 14_566 48
C4 C4 C5 C6 10.6(9) 13_665 48
C6 C4 C5 C6 50(3) 45_566 43_665
C4 C4 C5 C6 -100.8(4) 43_665 43_665
C6 C4 C5 C6 -87.5(15) 14_566 43_665
C6 C4 C5 C6 40.3(10) 13_665 43_665
N4 C4 C5 C6 -23.0(5) . 43_665
C4 C4 C5 C6 33.1(5) 48 43_665
C6 C4 C5 C6 -72.5(8) 48 43_665
C4 C4 C5 C6 15.8(6) 14_566 43_665
C4 C4 C5 C6 -61.8(5) 13_665 43_665
C6 C4 C5 C6 137(4) 45_566 14_566
C4 C4 C5 C6 -13.2(12) 43_665 14_566
C6 C4 C5 C6 128(2) 13_665 14_566
N4 C4 C5 C6 64.5(12) . 14_566
C4 C4 C5 C6 120.6(10) 48 14_566
C6 C4 C5 C6 15.1(7) 48 14_566
C4 C4 C5 C6 103.4(10) 14_566 14_566
C4 C4 C5 C6 25.7(14) 13_665 14_566
C6 C4 C5 C6 74(3) 45_566 .
C4 C4 C5 C6 -76.5(4) 43_665 .
C6 C4 C5 C6 -63.3(11) 14_566 .
C6 C4 C5 C6 64.5(11) 13_665 .
N4 C4 C5 C6 1.2(4) . .
C4 C4 C5 C6 57.3(4) 48 .
C6 C4 C5 C6 -48.3(8) 48 .
C4 C4 C5 C6 40.0(5) 14_566 .
C4 C4 C5 C6 -37.6(5) 13_665 .
C6 C4 C5 C4 17(3) 45_566 48
C4 C4 C5 C4 -133.8(4) 43_665 48
C6 C4 C5 C4 -120.6(10) 14_566 48
C6 C4 C5 C4 7.2(14) 13_665 48
N4 C4 C5 C4 -56.1(6) . 48
C6 C4 C5 C4 -105.5(5) 48 48
C4 C4 C5 C4 -17.3(5) 14_566 48
C4 C4 C5 C4 -94.9(7) 13_665 48
C6 C4 C5 C4 34(3) 45_566 14_566
C4 C4 C5 C4 -116.6(5) 43_665 14_566
C6 C4 C5 C4 -103.4(10) 14_566 14_566
C6 C4 C5 C4 24.4(13) 13_665 14_566
N4 C4 C5 C4 -38.8(3) . 14_566
C4 C4 C5 C4 17.3(5) 48 14_566
C6 C4 C5 C4 -88.3(6) 48 14_566
C4 C4 C5 C4 -77.6(5) 13_665 14_566
C6 C4 C5 C4 150(3) 45_566 43_665
C6 C4 C5 C4 13.2(12) 14_566 43_665
C6 C4 C5 C4 141.0(11) 13_665 43_665
N4 C4 C5 C4 77.7(4) . 43_665
C4 C4 C5 C4 133.8(4) 48 43_665
C6 C4 C5 C4 28.3(7) 48 43_665
C4 C4 C5 C4 116.6(5) 14_566 43_665
C4 C4 C5 C4 38.9(4) 13_665 43_665
C6 C4 C5 C4 111(3) 45_566 13_665
C4 C4 C5 C4 -38.9(4) 43_665 13_665
C6 C4 C5 C4 -25.7(14) 14_566 13_665
C6 C4 C5 C4 102.1(9) 13_665 13_665
N4 C4 C5 C4 38.8(3) . 13_665
C4 C4 C5 C4 94.9(7) 48 13_665
C6 C4 C5 C4 -10.6(9) 48 13_665
C4 C4 C5 C4 77.6(5) 14_566 13_665
C6 C4 C5 C4 91(3) 45_566 45_566
C4 C4 C5 C4 -59.7(3) 43_665 45_566
C6 C4 C5 C4 -46.5(13) 14_566 45_566
C6 C4 C5 C4 81.3(12) 13_665 45_566
N4 C4 C5 C4 18.0(7) . 45_566
C4 C4 C5 C4 74.1(4) 48 45_566
C6 C4 C5 C4 -31.4(8) 48 45_566
C4 C4 C5 C4 56.9(8) 14_566 45_566
C4 C4 C5 C4 -20.8(7) 13_665 45_566
C6 C5 C6 C4 127(3) 13_665 45_566
C6 C5 C6 C4 104(3) 45_566 45_566
C6 C5 C6 C4 33(3) 48 45_566
C6 C5 C6 C4 165(3) 43_665 45_566
C6 C5 C6 C4 52(3) 14_566 45_566
C4 C5 C6 C4 142(3) 48 45_566
C4 C5 C6 C4 159(4) 14_566 45_566
C4 C5 C6 C4 65(3) 43_665 45_566
C4 C5 C6 C4 18.2(19) 13_665 45_566
C4 C5 C6 C4 88(3) . 45_566
C6 C5 C6 C6 -38.2(4) 13_665 43_665
C6 C5 C6 C6 -60.8(2) 45_566 43_665
C6 C5 C6 C6 -132.5(3) 48 43_665
C6 C5 C6 C6 -113.6(5) 14_566 43_665
C4 C5 C6 C6 -23.1(7) 48 43_665
C4 C5 C6 C6 -6.5(12) 14_566 43_665
C4 C5 C6 C6 -100.0(4) 43_665 43_665
C4 C5 C6 C6 -146.9(11) 13_665 43_665
C4 C5 C6 C6 -165(3) 45_566 43_665
C4 C5 C6 C6 -77.1(4) . 43_665
C6 C5 C6 C4 108.8(10) 13_665 13_665
C6 C5 C6 C4 86.1(12) 45_566 13_665
C6 C5 C6 C4 14.4(13) 48 13_665
C6 C5 C6 C4 146.9(11) 43_665 13_665
C6 C5 C6 C4 33.4(13) 14_566 13_665
C4 C5 C6 C4 123.9(17) 48 13_665
C4 C5 C6 C4 140(2) 14_566 13_665
C4 C5 C6 C4 46.9(10) 43_665 13_665
C4 C5 C6 C4 -18.2(19) 45_566 13_665
C4 C5 C6 C4 69.8(12) . 13_665
C6 C5 C6 C4 -31.7(13) 13_665 14_566
C6 C5 C6 C4 -54.3(13) 45_566 14_566
C6 C5 C6 C4 -126.1(10) 48 14_566
C6 C5 C6 C4 6.5(12) 43_665 14_566
C6 C5 C6 C4 -107.1(10) 14_566 14_566
C4 C5 C6 C4 -16.6(8) 48 14_566
C4 C5 C6 C4 -93.6(15) 43_665 14_566
C4 C5 C6 C4 -140(2) 13_665 14_566
C4 C5 C6 C4 -159(4) 45_566 14_566
C4 C5 C6 C4 -70.6(11) . 14_566
C6 C5 C6 C6 94.4(6) 13_665 48
C6 C5 C6 C6 71.7(4) 45_566 48
C6 C5 C6 C6 132.5(3) 43_665 48
C6 C5 C6 C6 19.0(4) 14_566 48
C4 C5 C6 C6 109.4(5) 48 48
C4 C5 C6 C6 126.1(10) 14_566 48
C4 C5 C6 C6 32.5(6) 43_665 48
C4 C5 C6 C6 -14.4(13) 13_665 48
C4 C5 C6 C6 -33(3) 45_566 48
C4 C5 C6 C6 55.4(4) . 48
C6 C5 C6 N4 37.7(2) 13_665 .
C6 C5 C6 N4 15.0(6) 45_566 .
C6 C5 C6 N4 -56.7(5) 48 .
C6 C5 C6 N4 75.9(4) 43_665 .
C6 C5 C6 N4 -37.7(2) 14_566 .
C4 C5 C6 N4 52.8(7) 48 .
C4 C5 C6 N4 69.4(12) 14_566 .
C4 C5 C6 N4 -24.2(6) 43_665 .
C4 C5 C6 N4 -71.1(11) 13_665 .
C4 C5 C6 N4 -89(3) 45_566 .
C4 C5 C6 N4 -1.2(4) . .
C6 C5 C6 C4 -15.1(8) 13_665 48
C6 C5 C6 C4 -37.7(7) 45_566 48
C6 C5 C6 C4 -109.4(5) 48 48
C6 C5 C6 C4 23.1(7) 43_665 48
C6 C5 C6 C4 -90.5(6) 14_566 48
C4 C5 C6 C4 16.6(8) 14_566 48
C4 C5 C6 C4 -77.0(8) 43_665 48
C4 C5 C6 C4 -123.9(17) 13_665 48
C4 C5 C6 C4 -142(3) 45_566 48
C4 C5 C6 C4 -54.0(8) . 48
C6 C5 C6 C6 -22.7(6) 45_566 13_665
C6 C5 C6 C6 -94.4(6) 48 13_665
C6 C5 C6 C6 38.2(4) 43_665 13_665
C6 C5 C6 C6 -75.4(4) 14_566 13_665
C4 C5 C6 C6 15.1(8) 48 13_665
C4 C5 C6 C6 31.7(13) 14_566 13_665
C4 C5 C6 C6 -61.9(6) 43_665 13_665
C4 C5 C6 C6 -108.8(10) 13_665 13_665
C4 C5 C6 C6 -127(3) 45_566 13_665
C4 C5 C6 C6 -38.9(5) . 13_665
C6 C5 C6 C6 75.4(4) 13_665 14_566
C6 C5 C6 C6 52.7(7) 45_566 14_566
C6 C5 C6 C6 -19.0(4) 48 14_566
C6 C5 C6 C6 113.6(5) 43_665 14_566
C4 C5 C6 C6 90.5(6) 48 14_566
C4 C5 C6 C6 107.1(10) 14_566 14_566
C4 C5 C6 C6 13.5(7) 43_665 14_566
C4 C5 C6 C6 -33.4(13) 13_665 14_566
C4 C5 C6 C6 -52(3) 45_566 14_566
C4 C5 C6 C6 36.4(5) . 14_566
C6 C5 C6 C6 22.7(6) 13_665 45_566
C6 C5 C6 C6 -71.7(4) 48 45_566
C6 C5 C6 C6 60.8(3) 43_665 45_566
C6 C5 C6 C6 -52.7(7) 14_566 45_566
C4 C5 C6 C6 37.7(7) 48 45_566
C4 C5 C6 C6 54.3(13) 14_566 45_566
C4 C5 C6 C6 -39.2(5) 43_665 45_566
C4 C5 C6 C6 -86.1(12) 13_665 45_566
C4 C5 C6 C6 -104(3) 45_566 45_566
C4 C5 C6 C6 -16.3(5) . 45_566
C4 C6 N4 C6 -38(4) 45_566 48
C6 C6 N4 C6 134.1(4) 43_665 48
C4 C6 N4 C6 -16.9(14) 13_665 48
C4 C6 N4 C6 130.6(11) 14_566 48
C5 C6 N4 C6 57.7(5) . 48
C4 C6 N4 C6 113.4(5) 48 48
C6 C6 N4 C6 96.6(7) 13_665 48
C6 C6 N4 C6 18.9(4) 14_566 48
C6 C6 N4 C6 73.4(5) 45_566 48
C4 C6 N4 C6 -111(3) 45_566 45_566
C6 C6 N4 C6 60.8(3) 43_665 45_566
C4 C6 N4 C6 -90.3(10) 13_665 45_566
C4 C6 N4 C6 57.2(16) 14_566 45_566
C6 C6 N4 C6 -73.4(5) 48 45_566
C5 C6 N4 C6 -15.6(7) . 45_566
C4 C6 N4 C6 40.0(9) 48 45_566
C6 C6 N4 C6 23.2(6) 13_665 45_566
C6 C6 N4 C6 -54.5(9) 14_566 45_566
C4 C6 N4 C6 -172(3) 45_566 43_665
C4 C6 N4 C6 -151.1(10) 13_665 43_665
C4 C6 N4 C6 -3.6(14) 14_566 43_665
C6 C6 N4 C6 -134.1(4) 48 43_665
C5 C6 N4 C6 -76.4(4) . 43_665
C4 C6 N4 C6 -20.7(7) 48 43_665
C6 C6 N4 C6 -37.6(4) 13_665 43_665
C6 C6 N4 C6 -115.2(6) 14_566 43_665
C6 C6 N4 C6 -60.8(3) 45_566 43_665
C4 C6 N4 C6 -57(4) 45_566 14_566
C6 C6 N4 C6 115.2(6) 43_665 14_566
C4 C6 N4 C6 -35.8(15) 13_665 14_566
C4 C6 N4 C6 111.7(10) 14_566 14_566
C6 C6 N4 C6 -18.9(4) 48 14_566
C5 C6 N4 C6 38.8(3) . 14_566
C4 C6 N4 C6 94.5(5) 48 14_566
C6 C6 N4 C6 77.7(6) 13_665 14_566
C6 C6 N4 C6 54.5(9) 45_566 14_566
C4 C6 N4 C6 -135(3) 45_566 13_665
C6 C6 N4 C6 37.6(4) 43_665 13_665
C4 C6 N4 C6 -113.5(10) 13_665 13_665
C4 C6 N4 C6 34.0(15) 14_566 13_665
C6 C6 N4 C6 -96.6(7) 48 13_665
C5 C6 N4 C6 -38.8(3) . 13_665
C4 C6 N4 C6 16.8(8) 48 13_665
C6 C6 N4 C6 -77.7(6) 14_566 13_665
C6 C6 N4 C6 -23.2(6) 45_566 13_665
C4 C6 N4 C4 -21(2) 45_566 13_665
C6 C6 N4 C4 151.1(10) 43_665 13_665
C4 C6 N4 C4 148(2) 14_566 13_665
C6 C6 N4 C4 16.9(14) 48 13_665
C5 C6 N4 C4 74.7(13) . 13_665
C4 C6 N4 C4 130.3(18) 48 13_665
C6 C6 N4 C4 113.5(10) 13_665 13_665
C6 C6 N4 C4 35.8(15) 14_566 13_665
C6 C6 N4 C4 90.3(10) 45_566 13_665
C6 C6 N4 C4 172(3) 43_665 45_566
C4 C6 N4 C4 21(2) 13_665 45_566
C4 C6 N4 C4 169(5) 14_566 45_566
C6 C6 N4 C4 38(4) 48 45_566
C5 C6 N4 C4 96(3) . 45_566
C4 C6 N4 C4 151(4) 48 45_566
C6 C6 N4 C4 135(3) 13_665 45_566
C6 C6 N4 C4 57(4) 14_566 45_566
C6 C6 N4 C4 111(3) 45_566 45_566
C4 C6 N4 C4 -151(4) 45_566 48
C6 C6 N4 C4 20.7(7) 43_665 48
C4 C6 N4 C4 -130.3(18) 13_665 48
C4 C6 N4 C4 17.2(9) 14_566 48
C6 C6 N4 C4 -113.4(5) 48 48
C5 C6 N4 C4 -55.7(6) . 48
C6 C6 N4 C4 -16.8(8) 13_665 48
C6 C6 N4 C4 -94.5(5) 14_566 48
C6 C6 N4 C4 -40.0(9) 45_566 48
C4 C6 N4 C4 -70(3) 45_566 43_665
C6 C6 N4 C4 102.3(4) 43_665 43_665
C4 C6 N4 C4 -48.7(10) 13_665 43_665
C4 C6 N4 C4 98.8(17) 14_566 43_665
C6 C6 N4 C4 -31.8(6) 48 43_665
C5 C6 N4 C4 25.9(7) . 43_665
C4 C6 N4 C4 81.6(9) 48 43_665
C6 C6 N4 C4 64.8(6) 13_665 43_665
C6 C6 N4 C4 -12.9(8) 14_566 43_665
C6 C6 N4 C4 41.6(5) 45_566 43_665
C4 C6 N4 C4 -169(5) 45_566 14_566
C6 C6 N4 C4 3.6(14) 43_665 14_566
C4 C6 N4 C4 -148(2) 13_665 14_566
C6 C6 N4 C4 -130.6(11) 48 14_566
C5 C6 N4 C4 -72.8(12) . 14_566
C4 C6 N4 C4 -17.2(9) 48 14_566
C6 C6 N4 C4 -34.0(15) 13_665 14_566
C6 C6 N4 C4 -111.7(10) 14_566 14_566
C6 C6 N4 C4 -57.2(16) 45_566 14_566
C4 C6 N4 C4 -94(4) 45_566 .
C6 C6 N4 C4 77.7(5) 43_665 .
C4 C6 N4 C4 -73.3(13) 13_665 .
C4 C6 N4 C4 74.2(12) 14_566 .
C6 C6 N4 C4 -56.4(4) 48 .
C5 C6 N4 C4 1.3(5) . .
C4 C6 N4 C4 57.0(8) 48 .
C6 C6 N4 C4 40.2(6) 13_665 .
C6 C6 N4 C4 -37.5(6) 14_566 .
C6 C6 N4 C4 17.0(6) 45_566 .
C6 C4 N4 C6 -69(3) 45_566 .
C4 C4 N4 C6 77.5(3) 43_665 .
C6 C4 N4 C6 62.1(13) 14_566 .
C6 C4 N4 C6 -63.6(13) 13_665 .
C4 C4 N4 C6 -59.5(5) 48 .
C6 C4 N4 C6 48.7(9) 48 .
C5 C4 N4 C6 -1.2(5) . .
C4 C4 N4 C6 -42.5(5) 14_566 .
C4 C4 N4 C6 40.0(6) 13_665 .
C6 C4 N4 C6 -117(4) 45_566 48
C4 C4 N4 C6 28.8(8) 43_665 48
C6 C4 N4 C6 13.4(6) 14_566 48
C6 C4 N4 C6 -112(2) 13_665 48
C4 C4 N4 C6 -108.2(6) 48 48
C5 C4 N4 C6 -50.0(9) . 48
C4 C4 N4 C6 -91.2(7) 14_566 48
C4 C4 N4 C6 -8.7(11) 13_665 48
C4 C4 N4 C6 146(3) 43_665 45_566
C6 C4 N4 C6 131(5) 14_566 45_566
C6 C4 N4 C6 5(2) 13_665 45_566
C4 C4 N4 C6 9(4) 48 45_566
C6 C4 N4 C6 117(4) 48 45_566
C5 C4 N4 C6 67(3) . 45_566
C4 C4 N4 C6 26(3) 14_566 45_566
C4 C4 N4 C6 108(3) 13_665 45_566
C6 C4 N4 C6 -43(3) 45_566 43_665
C4 C4 N4 C6 102.6(4) 43_665 43_665
C6 C4 N4 C6 87.3(15) 14_566 43_665
C6 C4 N4 C6 -38.4(12) 13_665 43_665
C4 C4 N4 C6 -34.4(6) 48 43_665
C6 C4 N4 C6 73.9(10) 48 43_665
C5 C4 N4 C6 23.9(5) . 43_665
C4 C4 N4 C6 -17.3(6) 14_566 43_665
C4 C4 N4 C6 65.1(6) 13_665 43_665
C6 C4 N4 C6 -131(5) 45_566 14_566
C4 C4 N4 C6 15.3(13) 43_665 14_566
C6 C4 N4 C6 -126(3) 13_665 14_566
C4 C4 N4 C6 -121.7(11) 48 14_566
C6 C4 N4 C6 -13.4(6) 48 14_566
C5 C4 N4 C6 -63.4(14) . 14_566
C4 C4 N4 C6 -104.6(12) 14_566 14_566
C4 C4 N4 C6 -22.1(16) 13_665 14_566
C6 C4 N4 C6 -5(2) 45_566 13_665
C4 C4 N4 C6 141.0(13) 43_665 13_665
C6 C4 N4 C6 126(3) 14_566 13_665
C4 C4 N4 C6 4.0(16) 48 13_665
C6 C4 N4 C6 112(2) 48 13_665
C5 C4 N4 C6 62.3(12) . 13_665
C4 C4 N4 C6 21.1(15) 14_566 13_665
C4 C4 N4 C6 103.6(10) 13_665 13_665
C6 C4 N4 C4 -108(3) 45_566 13_665
C4 C4 N4 C4 37.5(5) 43_665 13_665
C6 C4 N4 C4 22.1(16) 14_566 13_665
C6 C4 N4 C4 -103.6(10) 13_665 13_665
C4 C4 N4 C4 -99.5(8) 48 13_665
C6 C4 N4 C4 8.7(11) 48 13_665
C5 C4 N4 C4 -41.2(3) . 13_665
C4 C4 N4 C4 -82.4(6) 14_566 13_665
C6 C4 N4 C4 -87(3) 45_566 45_566
C4 C4 N4 C4 59.2(4) 43_665 45_566
C6 C4 N4 C4 43.9(14) 14_566 45_566
C6 C4 N4 C4 -81.8(15) 13_665 45_566
C4 C4 N4 C4 -77.8(5) 48 45_566
C6 C4 N4 C4 30.4(9) 48 45_566
C5 C4 N4 C4 -19.5(7) . 45_566
C4 C4 N4 C4 -60.7(8) 14_566 45_566
C4 C4 N4 C4 21.7(8) 13_665 45_566
C6 C4 N4 C4 -9(4) 45_566 48
C4 C4 N4 C4 137.0(4) 43_665 48
C6 C4 N4 C4 121.7(11) 14_566 48
C6 C4 N4 C4 -4.0(16) 13_665 48
C6 C4 N4 C4 108.2(6) 48 48
C5 C4 N4 C4 58.3(6) . 48
C4 C4 N4 C4 17.1(5) 14_566 48
C4 C4 N4 C4 99.5(8) 13_665 48
C6 C4 N4 C4 -146(3) 45_566 43_665
C6 C4 N4 C4 -15.3(13) 14_566 43_665
C6 C4 N4 C4 -141.0(13) 13_665 43_665
C4 C4 N4 C4 -137.0(4) 48 43_665
C6 C4 N4 C4 -28.8(8) 48 43_665
C5 C4 N4 C4 -78.7(4) . 43_665
C4 C4 N4 C4 -119.9(5) 14_566 43_665
C4 C4 N4 C4 -37.5(5) 13_665 43_665
C6 C4 N4 C4 -26(3) 45_566 14_566
C4 C4 N4 C4 119.9(5) 43_665 14_566
C6 C4 N4 C4 104.6(12) 14_566 14_566
C6 C4 N4 C4 -21.1(15) 13_665 14_566
C4 C4 N4 C4 -17.1(5) 48 14_566
C6 C4 N4 C4 91.2(7) 48 14_566
C5 C4 N4 C4 41.2(3) . 14_566
C4 C4 N4 C4 82.4(6) 13_665 14_566
