#------------------------------------------------------------------------------
#$Date: 2020-03-04 13:00:44 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703669.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_7703669
loop_
_publ_author_name
'Rok, Magdalena'
'Zarychta, Bartosz'
'Moskwa, Marcin'
'Dziuk, Błażej'
'Medycki, Wojciech'
'Bator, Grażyna'
_publ_section_title
;
 Structural phase transitions coupled with prominent dielectric anomalies
 and dielectric relaxation in
 [(CH₃)₃NH]₂[KCo(CN)₆] and
 mixed
 [(CH₃)₃NH]₂[KFeₓCo₁₋ₓ(CN)₆]
 double perovskite hybrids.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1830
_journal_page_last               1838
_journal_paper_doi               10.1039/c9dt04703d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C3 Co K N3, 2(C3 H10 N)'
_chemical_formula_sum            'C24 H40 Co2 K2 N16'
_chemical_formula_weight         748.78
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0813(2)
_cell_length_b                   12.0813(2)
_cell_length_c                   12.0813(2)
_cell_measurement_reflns_used    160
_cell_measurement_temperature    360.0(1)
_cell_measurement_theta_max      29.253
_cell_measurement_theta_min      2.920
_cell_volume                     1763.36(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      360.0(1)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System'
_diffrn_measurement_method       ω--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         2.920
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       irregular
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0308
_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)+(0.0547P)²+1.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                134
_reflns_number_total             160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04703d2.cif
_cod_data_source_block           Co_360K
_cod_original_cell_volume        1763.36(9)
_cod_database_code               7703669
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0634(6) Uani 1 48 d S T P . .
K1 K 0.5000 0.5000 1.0000 0.0820(8) Uani 1 48 d S T P . .
N1 N 0.5000 0.5000 0.7513(4) 0.140(3) Uani 1 8 d S T P . .
C1 C 0.5000 0.5000 0.6570(5) 0.0900(15) Uani 1 8 d S T P . .
N10 N 0.2500 0.7500 0.7500 0.201(11) Uani 1 24 d S T P . .
H10 H 0.3142 0.7627 0.7166 0.241 Uiso 0.0417 1 d R U P . .
C10 C 0.1712(9) 0.7346(8) 0.6712(9) 0.166(10) Uani 0.25 2 d S T P . .
H10C H 0.1703 0.7961 0.6227 0.249 Uiso 0.125 1 d R U P . .
H10D H 0.1873 0.6695 0.6307 0.249 Uiso 0.125 1 d R U P . .
H10E H 0.1011 0.7273 0.7056 0.249 Uiso 0.125 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
_geom_angle_publ_flag
C1 Co1 C1 180.0 105_666 9 ?
C1 Co1 C1 90.0 105_666 97_666 ?
C1 Co1 C1 90.0 9 97_666 ?
C1 Co1 C1 90.0 105_666 5 ?
C1 Co1 C1 90.000(2) 9 5 ?
C1 Co1 C1 90.0 97_666 5 ?
C1 Co1 C1 90.000(1) 105_666 101_666 ?
C1 Co1 C1 90.0 9 101_666 ?
C1 Co1 C1 90.000(1) 97_666 101_666 ?
C1 Co1 C1 180.0 5 101_666 ?
C1 Co1 C1 90.0 105_666 . ?
C1 Co1 C1 90.0 9 . ?
C1 Co1 C1 180.0 97_666 . ?
C1 Co1 C1 90.0 5 . ?
C1 Co1 C1 90.000(1) 101_666 . ?
N1 K1 N1 90.0 . 129_666 ?
N1 K1 N1 180.0 . 97_667 ?
N1 K1 N1 90.0 129_666 97_667 ?
N1 K1 N1 90.000(1) . 53_455 ?
N1 K1 N1 90.0 129_666 53_455 ?
N1 K1 N1 90.0 97_667 53_455 ?
N1 K1 N1 90.0 . 149_666 ?
N1 K1 N1 90.000(1) 129_666 149_666 ?
N1 K1 N1 90.000(1) 97_667 149_666 ?
N1 K1 N1 180.0 53_455 149_666 ?
N1 K1 N1 90.000(1) . 33_545 ?
N1 K1 N1 180.0 129_666 33_545 ?
N1 K1 N1 90.0 97_667 33_545 ?
N1 K1 N1 90.000(1) 53_455 33_545 ?
N1 K1 N1 90.0 149_666 33_545 ?
C1 N1 K1 180.0 . . ?
N1 C1 Co1 180.0 . . ?
C10 N10 C10 46.9(7) 57_455 77_455 ?
C10 N10 C10 164.2(8) 57_455 83_466 ?
C10 N10 C10 119.38(7) 77_455 83_466 ?
C10 N10 C10 119.38(6) 57_455 51_556 ?
C10 N10 C10 119.38(6) 77_455 51_556 ?
C10 N10 C10 72.6(6) 83_466 51_556 ?
C10 N10 C10 119.38(6) 57_455 7_665 ?
C10 N10 C10 164.2(8) 77_455 7_665 ?
C10 N10 C10 72.6(6) 83_466 7_665 ?
C10 N10 C10 72.6(6) 51_556 7_665 ?
C10 N10 C10 91.08(11) 57_455 36_665 ?
C10 N10 C10 119.38(6) 77_455 36_665 ?
C10 N10 C10 91.08(11) 83_466 36_665 ?
C10 N10 C10 119.38(7) 51_556 36_665 ?
C10 N10 C10 46.9(7) 7_665 36_665 ?
C10 N10 C10 119.38(6) 57_455 28_566 ?
C10 N10 C10 72.6(6) 77_455 28_566 ?
C10 N10 C10 46.9(7) 83_466 28_566 ?
C10 N10 C10 91.08(11) 51_556 28_566 ?
C10 N10 C10 119.38(6) 7_665 28_566 ?
C10 N10 C10 119.38(6) 36_665 28_566 ?
C10 N10 C10 72.6(6) 57_455 74_565 ?
C10 N10 C10 119.38(6) 77_455 74_565 ?
C10 N10 C10 119.38(6) 83_466 74_565 ?
C10 N10 C10 91.08(11) 51_556 74_565 ?
C10 N10 C10 46.9(7) 7_665 74_565 ?
C10 N10 C10 46.9(7) 36_665 74_565 ?
C10 N10 C10 164.2(8) 28_566 74_565 ?
C10 N10 C10 91.08(11) 57_455 10_656 ?
C10 N10 C10 72.6(6) 77_455 10_656 ?
C10 N10 C10 91.08(11) 83_466 10_656 ?
C10 N10 C10 46.9(7) 51_556 10_656 ?
C10 N10 C10 119.38(7) 7_665 10_656 ?
C10 N10 C10 164.2(8) 36_665 10_656 ?
C10 N10 C10 72.6(6) 28_566 10_656 ?
C10 N10 C10 119.38(7) 74_565 10_656 ?
C10 N10 C10 119.38(6) 57_455 54_466 ?
C10 N10 C10 91.08(11) 77_455 54_466 ?
C10 N10 C10 46.9(7) 83_466 54_466 ?
C10 N10 C10 119.38(6) 51_556 54_466 ?
C10 N10 C10 91.08(11) 7_665 54_466 ?
C10 N10 C10 72.6(6) 36_665 54_466 ?
C10 N10 C10 46.9(7) 28_566 54_466 ?
C10 N10 C10 119.38(6) 74_565 54_466 ?
C10 N10 C10 119.38(6) 10_656 54_466 ?
C10 N10 C10 72.6(6) 57_455 32_656 ?
C10 N10 C10 91.08(11) 77_455 32_656 ?
C10 N10 C10 119.38(6) 83_466 32_656 ?
C10 N10 C10 46.9(7) 51_556 32_656 ?
C10 N10 C10 91.08(11) 7_665 32_656 ?
C10 N10 C10 119.38(6) 36_665 32_656 ?
C10 N10 C10 119.38(6) 28_566 32_656 ?
C10 N10 C10 72.6(6) 74_565 32_656 ?
C10 N10 C10 46.9(7) 10_656 32_656 ?
C10 N10 C10 164.2(8) 54_466 32_656 ?
C10 N10 C10 46.9(7) 57_455 . ?
C10 N10 C10 46.9(7) 77_455 . ?
C10 N10 C10 119.38(6) 83_466 . ?
C10 N10 C10 164.2(8) 51_556 . ?
C10 N10 C10 119.38(6) 7_665 . ?
C10 N10 C10 72.6(6) 36_665 . ?
C10 N10 C10 91.08(12) 28_566 . ?
C10 N10 C10 91.08(11) 74_565 . ?
C10 N10 C10 119.38(6) 10_656 . ?
C10 N10 C10 72.6(6) 54_466 . ?
C10 N10 C10 119.38(6) 32_656 . ?
C10 N10 H10 85.6 57_455 . ?
C10 N10 H10 132.1 77_455 . ?
C10 N10 H10 108.5 83_466 . ?
C10 N10 H10 74.3 51_556 . ?
C10 N10 H10 37.3 7_665 . ?
C10 N10 H10 56.0 36_665 . ?
C10 N10 H10 155.0 28_566 . ?
C10 N10 H10 17.5 74_565 . ?
C10 N10 H10 108.6 10_656 . ?
C10 N10 H10 123.6 54_466 . ?
C10 N10 H10 64.6 32_656 . ?
C10 N10 H10 108.5 . . ?
C10 C10 C10 60.000(2) 57_455 77_455 ?
C10 C10 N10 66.5(3) 57_455 . ?
C10 C10 N10 66.5(3) 77_455 . ?
C10 C10 C10 89.998(15) 57_455 36_665 ?
C10 C10 C10 119.997(13) 77_455 36_665 ?
N10 C10 C10 53.7(3) . 36_665 ?
C10 C10 C10 119.997(10) 57_455 54_466 ?
C10 C10 C10 89.998(5) 77_455 54_466 ?
N10 C10 C10 53.7(3) . 54_466 ?
C10 C10 C10 59.998(2) 36_665 54_466 ?
C10 C10 C10 56.1(6) 57_455 74_565 ?
C10 C10 C10 97.8(4) 77_455 74_565 ?
N10 C10 C10 44.46(6) . 74_565 ?
C10 C10 C10 33.9(6) 36_665 74_565 ?
C10 C10 C10 82.2(4) 54_466 74_565 ?
C10 C10 C10 97.8(4) 57_455 28_566 ?
C10 C10 C10 56.1(6) 77_455 28_566 ?
N10 C10 C10 44.46(6) . 28_566 ?
C10 C10 C10 82.2(4) 36_665 28_566 ?
C10 C10 C10 33.9(6) 54_466 28_566 ?
C10 C10 C10 87.9(2) 74_565 28_566 ?
C10 C10 H10C 124.3 57_455 . ?
C10 C10 H10C 173.2 77_455 . ?
N10 C10 H10C 109.5 . . ?
C10 C10 H10C 56.8 36_665 . ?
C10 C10 H10C 83.2 54_466 . ?
C10 C10 H10C 82.0 74_565 . ?
C10 C10 H10C 117.1 28_566 . ?
C10 C10 H10D 42.8 57_455 . ?
C10 C10 H10D 77.2 77_455 . ?
N10 C10 H10D 109.4 . . ?
C10 C10 H10D 116.2 36_665 . ?
C10 C10 H10D 162.4 54_466 . ?
C10 C10 H10D 87.6 74_565 . ?
C10 C10 H10D 131.8 28_566 . ?
H10C C10 H10D 109.6 . . ?
C10 C10 H10E 124.5 57_455 . ?
C10 C10 H10E 67.9 77_455 . ?
N10 C10 H10E 109.4 . . ?
C10 C10 H10E 134.3 36_665 . ?
C10 C10 H10E 75.9 54_466 . ?
C10 C10 H10E 153.5 74_565 . ?
C10 C10 H10E 65.7 28_566 . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
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
Co1 C1 1.897(6) 105_666 ?
Co1 C1 1.897(6) 9 ?
Co1 C1 1.897(6) 97_666 ?
Co1 C1 1.897(6) 5 ?
Co1 C1 1.897(6) 101_666 ?
Co1 C1 1.897(6) . ?
K1 N1 3.004(5) . ?
K1 N1 3.004(5) 129_666 ?
K1 N1 3.004(5) 97_667 ?
K1 N1 3.004(5) 53_455 ?
K1 N1 3.004(5) 149_666 ?
K1 N1 3.004(5) 33_545 ?
N1 C1 1.139(6) . ?
N10 C10 1.360(15) 57_455 ?
N10 C10 1.360(15) 77_455 ?
N10 C10 1.360(15) 83_466 ?
N10 C10 1.360(15) 51_556 ?
N10 C10 1.360(15) 7_665 ?
N10 C10 1.360(15) 36_665 ?
N10 C10 1.360(15) 28_566 ?
N10 C10 1.360(15) 74_565 ?
N10 C10 1.360(15) 10_656 ?
N10 C10 1.360(15) 54_466 ?
N10 C10 1.360(15) 32_656 ?
N10 C10 1.360(15) . ?
N10 H10 0.8878 . ?
C10 C10 1.08(2) 57_455 ?
C10 C10 1.08(2) 77_455 ?
C10 C10 1.611(19) 36_665 ?
C10 C10 1.611(19) 54_466 ?
C10 C10 1.94(2) 74_565 ?
C10 C10 1.94(2) 28_566 ?
C10 H10C 0.9460 . ?
C10 H10D 0.9462 . ?
C10 H10E 0.9475 . ?
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
C10 H10D N1 0.95 2.69 3.631(8) 173.1 101_666
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N10 C10 C10 -66.06(19) 77_455 . . 57_455 ?
C10 N10 C10 C10 -170.2(5) 83_466 . . 57_455 ?
C10 N10 C10 C10 -33.03(9) 51_556 . . 57_455 ?
C10 N10 C10 C10 104.1(3) 7_665 . . 57_455 ?
C10 N10 C10 C10 108.61(9) 36_665 . . 57_455 ?
C10 N10 C10 C10 -130.8(3) 28_566 . . 57_455 ?
C10 N10 C10 C10 64.8(5) 74_565 . . 57_455 ?
C10 N10 C10 C10 -60.2(5) 10_656 . . 57_455 ?
C10 N10 C10 C10 -174.7(3) 54_466 . . 57_455 ?
C10 N10 C10 C10 -5.8(3) 32_656 . . 57_455 ?
C10 N10 C10 C10 66.06(19) 57_455 . . 77_455 ?
C10 N10 C10 C10 -104.1(3) 83_466 . . 77_455 ?
C10 N10 C10 C10 33.03(9) 51_556 . . 77_455 ?
C10 N10 C10 C10 170.2(5) 7_665 . . 77_455 ?
C10 N10 C10 C10 174.7(3) 36_665 . . 77_455 ?
C10 N10 C10 C10 -64.8(5) 28_566 . . 77_455 ?
C10 N10 C10 C10 130.8(3) 74_565 . . 77_455 ?
C10 N10 C10 C10 5.8(3) 10_656 . . 77_455 ?
C10 N10 C10 C10 -108.61(9) 54_466 . . 77_455 ?
C10 N10 C10 C10 60.2(5) 32_656 . . 77_455 ?
C10 N10 C10 C10 -108.61(9) 57_455 . . 36_665 ?
C10 N10 C10 C10 -174.7(3) 77_455 . . 36_665 ?
C10 N10 C10 C10 81.2(6) 83_466 . . 36_665 ?
C10 N10 C10 C10 -141.64(18) 51_556 . . 36_665 ?
C10 N10 C10 C10 -4.46(18) 7_665 . . 36_665 ?
C10 N10 C10 C10 120.5(2) 28_566 . . 36_665 ?
C10 N10 C10 C10 -43.8(6) 74_565 . . 36_665 ?
C10 N10 C10 C10 -168.8(6) 10_656 . . 36_665 ?
C10 N10 C10 C10 76.7(4) 54_466 . . 36_665 ?
C10 N10 C10 C10 -114.4(2) 32_656 . . 36_665 ?
C10 N10 C10 C10 174.7(3) 57_455 . . 54_466 ?
C10 N10 C10 C10 108.61(9) 77_455 . . 54_466 ?
C10 N10 C10 C10 4.47(18) 83_466 . . 54_466 ?
C10 N10 C10 C10 141.64(18) 51_556 . . 54_466 ?
C10 N10 C10 C10 -81.2(6) 7_665 . . 54_466 ?
C10 N10 C10 C10 -76.7(4) 36_665 . . 54_466 ?
C10 N10 C10 C10 43.8(6) 28_566 . . 54_466 ?
C10 N10 C10 C10 -120.5(2) 74_565 . . 54_466 ?
C10 N10 C10 C10 114.4(2) 10_656 . . 54_466 ?
C10 N10 C10 C10 168.8(6) 32_656 . . 54_466 ?
C10 N10 C10 C10 -64.8(5) 57_455 . . 74_565 ?
C10 N10 C10 C10 -130.8(3) 77_455 . . 74_565 ?
C10 N10 C10 C10 125.01(3) 83_466 . . 74_565 ?
C10 N10 C10 C10 -97.8(4) 51_556 . . 74_565 ?
C10 N10 C10 C10 39.4(8) 7_665 . . 74_565 ?
C10 N10 C10 C10 43.8(6) 36_665 . . 74_565 ?
C10 N10 C10 C10 164.4(8) 28_566 . . 74_565 ?
C10 N10 C10 C10 -125.01(3) 10_656 . . 74_565 ?
C10 N10 C10 C10 120.5(2) 54_466 . . 74_565 ?
C10 N10 C10 C10 -70.6(8) 32_656 . . 74_565 ?
C10 N10 C10 C10 130.8(3) 57_455 . . 28_566 ?
C10 N10 C10 C10 64.8(5) 77_455 . . 28_566 ?
C10 N10 C10 C10 -39.4(8) 83_466 . . 28_566 ?
C10 N10 C10 C10 97.8(4) 51_556 . . 28_566 ?
C10 N10 C10 C10 -125.01(3) 7_665 . . 28_566 ?
C10 N10 C10 C10 -120.5(2) 36_665 . . 28_566 ?
C10 N10 C10 C10 -164.4(8) 74_565 . . 28_566 ?
C10 N10 C10 C10 70.6(8) 10_656 . . 28_566 ?
C10 N10 C10 C10 -43.8(6) 54_466 . . 28_566 ?
C10 N10 C10 C10 125.01(3) 32_656 . . 28_566 ?
