#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:26:39 +0100 (jue 07 de nov de 2019) $
#$Revision: 224016 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/11/7701143.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_7701143
loop_
_publ_author_name
'Trzebiatowska, Monika'
'Gągor, Anna'
'Macalik, Lucyna'
'Peksa, Paulina'
'Sieradzki, Adam'
_publ_section_title
;
 Phase transition in the extreme: a cubic-to-triclinic symmetry change in
 dielectrically switchable cyanide perovskites.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15830
_journal_page_last               15840
_journal_paper_doi               10.1039/c9dt03250a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C8 H10 Fe K N10'
_chemical_formula_weight         341.21
_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'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6701(3)
_cell_length_b                   11.6701(3)
_cell_length_c                   11.6701(3)
_cell_measurement_reflns_used    1338
_cell_measurement_temperature    330.00(10)
_cell_measurement_theta_max      22.9310
_cell_measurement_theta_min      2.9980
_cell_volume                     1589.37(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4481
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.407
_diffrn_reflns_theta_min         3.023
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         141
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                122
_reflns_number_total             141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03250a2.cif
_cod_data_source_block           330
_cod_depositor_comments
'Adding full bibliography for 7701143--7701146.cif.'
_cod_original_cell_volume        1589.37(12)
_cod_database_code               7701143
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.928
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Fe1 Fe 0.000000 0.500000 0.500000 0.0404(6) Uani 1 48 d S T P
K2 K 0.500000 0.500000 0.500000 0.0495(6) Uani 1 48 d S T P
C3 C 0.1642(4) 0.500000 0.500000 0.0724(15) Uani 1 8 d S T P
N1 N 0.2615(4) 0.500000 0.500000 0.144(5) Uani 1 8 d S T P
C1 C 0.250000 0.250000 0.250000 0.163(14) Uani 1 24 d DS T P
N2 N 0.1784(12) 0.3216(12) 0.2215(18) 0.125(6) Uani 0.0833 2 d DS TU P
N3 N 0.250000 0.3562(17) 0.250000 0.125(6) Uani 0.1667 4 d DS TU 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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 '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'
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
C3 Fe1 C3 90.0 . 153_565
C3 Fe1 C3 180.0 . 97_566
C3 Fe1 C3 90.000(1) 153_565 97_566
C3 Fe1 C3 90.000(1) . 77_455
C3 Fe1 C3 90.0 153_565 77_455
C3 Fe1 C3 90.000(1) 97_566 77_455
C3 Fe1 C3 90.0 . 173_556
C3 Fe1 C3 90.0 153_565 173_556
C3 Fe1 C3 90.000(1) 97_566 173_556
C3 Fe1 C3 180.0 77_455 173_556
C3 Fe1 C3 90.0 . 57_455
C3 Fe1 C3 180.0 153_565 57_455
C3 Fe1 C3 90.000(1) 97_566 57_455
C3 Fe1 C3 90.0 77_455 57_455
C3 Fe1 C3 90.0 173_556 57_455
N1 K2 N1 90.000(1) . 105_666
N1 K2 N1 180.0 . 97_666
N1 K2 N1 90.000(1) 105_666 97_666
N1 K2 N1 90.000(1) . 5
N1 K2 N1 90.0 105_666 5
N1 K2 N1 90.0 97_666 5
N1 K2 N1 90.0 . 101_666
N1 K2 N1 90.0 105_666 101_666
N1 K2 N1 90.000(1) 97_666 101_666
N1 K2 N1 180.0 5 101_666
N1 K2 N1 90.0 . 9
N1 K2 N1 180.0 105_666 9
N1 K2 N1 90.0 97_666 9
N1 K2 N1 90.0 5 9
N1 K2 N1 90.0 101_666 9
N1 C3 Fe1 180.0 . .
C3 N1 K2 180.0 . .
N2 C1 N2 33.6(18) 35 51
N2 C1 N2 33.6(18) 35 79
N2 C1 N2 33.6(18) 51 79
N2 C1 N2 149(2) 35 84
N2 C1 N2 117.6(3) 51 84
N2 C1 N2 117.6(3) 79 84
N2 C1 N2 117.6(3) 35 56
N2 C1 N2 117.6(3) 51 56
N2 C1 N2 149(2) 79 56
N2 C1 N2 84.6(16) 84 56
N2 C1 N2 117.6(3) 35 28
N2 C1 N2 149(2) 51 28
N2 C1 N2 117.6(3) 79 28
N2 C1 N2 84.6(16) 84 28
N2 C1 N2 84.6(16) 56 28
N2 C1 N2 94.2(6) 35 58
N2 C1 N2 117.6(3) 51 58
N2 C1 N2 84.6(16) 79 58
N2 C1 N2 94.2(6) 84 58
N2 C1 N2 117.6(3) 56 58
N2 C1 N2 33.6(18) 28 58
N2 C1 N2 94.2(6) 35 9
N2 C1 N2 84.6(16) 51 9
N2 C1 N2 117.6(3) 79 9
N2 C1 N2 94.2(6) 84 9
N2 C1 N2 33.6(18) 56 9
N2 C1 N2 117.6(3) 28 9
N2 C1 N2 149(2) 58 9
N2 C1 N2 117.6(3) 35 30
N2 C1 N2 84.6(16) 51 30
N2 C1 N2 94.2(6) 79 30
N2 C1 N2 33.6(18) 84 30
N2 C1 N2 94.2(6) 56 30
N2 C1 N2 117.6(3) 28 30
N2 C1 N2 117.6(3) 58 30
N2 C1 N2 84.6(16) 9 30
N2 C1 N2 84.6(16) 35 5
N2 C1 N2 117.6(3) 51 5
N2 C1 N2 94.2(6) 79 5
N2 C1 N2 117.6(3) 84 5
N2 C1 N2 94.2(6) 56 5
N2 C1 N2 33.6(18) 28 5
N2 C1 N2 33.6(18) 58 5
N2 C1 N2 117.6(3) 9 5
N2 C1 N2 149(2) 30 5
N2 C1 N2 84.6(16) 35 74
N2 C1 N2 94.2(6) 51 74
N2 C1 N2 117.6(3) 79 74
N2 C1 N2 117.6(3) 84 74
N2 C1 N2 33.6(18) 56 74
N2 C1 N2 94.2(6) 28 74
N2 C1 N2 117.6(3) 58 74
N2 C1 N2 33.6(18) 9 74
N2 C1 N2 117.6(3) 30 74
N2 C1 N2 84.6(16) 5 74
N2 C1 N2 117.6(3) 35 .
N2 C1 N2 94.2(6) 51 .
N2 C1 N2 84.6(16) 79 .
N2 C1 N2 33.6(18) 84 .
N2 C1 N2 117.6(3) 56 .
N2 C1 N2 94.2(6) 28 .
N2 C1 N2 84.6(16) 58 .
N2 C1 N2 117.6(3) 9 .
N2 C1 N2 33.6(18) 30 .
N2 C1 N2 117.6(3) 5 .
N2 C1 N2 149(2) 74 .
N2 N2 N2 59.999(5) 84 30
N2 N2 N3 68.9(14) 84 58
N2 N2 N3 121.9(15) 30 58
N2 N2 N3 121.9(15) 84 .
N2 N2 N3 68.9(13) 30 .
N3 N2 N3 126(3) 58 .
N2 N2 C1 73.2(9) 84 .
N2 N2 C1 73.2(9) 30 .
N3 N2 C1 67.1(15) 58 .
N3 N2 C1 67.1(15) . .
N2 N2 N3 34.2(4) 84 30
N2 N2 N3 34.2(4) 30 30
N3 N2 N3 87.7(17) 58 30
N3 N2 N3 87.7(17) . 30
C1 N2 N3 53.3(11) . 30
N2 N2 N2 119.995(11) 84 79
N2 N2 N2 90.003(6) 30 79
N3 N2 N2 92.9(12) 58 79
N3 N2 N2 33.1(12) . 79
C1 N2 N2 47.7(8) . 79
N3 N2 N2 91.9(8) 30 79
N2 N2 N2 89.988(3) 84 58
N2 N2 N2 119.992(6) 30 58
N3 N2 N2 33.1(12) 58 58
N3 N2 N2 92.9(12) . 58
C1 N2 N2 47.7(8) . 58
N3 N2 N2 91.9(8) 30 58
N2 N2 N2 59.998(2) 79 58
N2 N2 N2 105.2(9) 84 51
N2 N2 N2 66.7(14) 30 51
N3 N2 N2 104.8(16) 58 51
N3 N2 N2 24.2(15) . 51
C1 N2 N2 42.9(3) . 51
N3 N2 N2 72.8(11) 30 51
N2 N2 N2 23.3(14) 79 51
N2 N2 N2 74.8(9) 58 51
N2 N2 N2 66.7(14) 84 28
N2 N2 N2 105.2(9) 30 28
N3 N2 N2 24.2(15) 58 28
N3 N2 N2 104.8(15) . 28
C1 N2 N2 42.9(3) . 28
N3 N2 N2 72.8(11) 30 28
N2 N2 N2 74.8(9) 79 28
N2 N2 N2 23.3(14) 58 28
N2 N2 N2 82.1(10) 51 28
N2 N3 N2 132(3) 30 79
N2 N3 N2 114(2) 30 51
N2 N3 N2 42(3) 79 51
N2 N3 N2 42(3) 30 .
N2 N3 N2 114(2) 79 .
N2 N3 N2 132(3) 51 .
N2 N3 C1 65.8(15) 30 .
N2 N3 C1 65.8(15) 79 .
N2 N3 C1 65.8(15) 51 .
N2 N3 C1 65.8(15) . .
N2 N3 N2 23.9(15) 30 84
N2 N3 N2 114(2) 79 84
N2 N3 N2 115(2) 51 84
N2 N3 N2 23.9(15) . 84
C1 N3 N2 52.5(9) . 84
N2 N3 N2 114(2) 30 35
N2 N3 N2 23.9(15) 79 35
N2 N3 N2 23.9(15) 51 35
N2 N3 N2 115(2) . 35
C1 N3 N2 52.5(9) . 35
N2 N3 N2 105.0(18) 84 35
N2 N3 N3 58.1(15) 30 58
N2 N3 N3 87.1(12) 79 58
N2 N3 N3 108.0(16) 51 58
N2 N3 N3 27.2(13) . 58
C1 N3 N3 45.0 . 58
N2 N3 N3 34.2(4) 84 58
N2 N3 N3 88.1(8) 35 58
N2 N3 N3 27.2(13) 30 30
N2 N3 N3 108.0(16) 79 30
N2 N3 N3 87.1(12) 51 30
N2 N3 N3 58.1(15) . 30
C1 N3 N3 45.0 . 30
N2 N3 N3 34.2(4) 84 30
N2 N3 N3 88.1(8) 35 30
N3 N3 N3 60.0 58 30
N2 N3 N3 108.0(16) 30 5
N2 N3 N3 27.2(13) 79 5
N2 N3 N3 58.1(15) 51 5
N2 N3 N3 87.1(12) . 5
C1 N3 N3 45.0 . 5
N2 N3 N3 88.1(8) 84 5
N2 N3 N3 34.2(4) 35 5
N3 N3 N3 60.000(1) 58 5
N3 N3 N3 90.0 30 5
N2 N3 N3 87.1(12) 30 9
N2 N3 N3 58.1(15) 79 9
N2 N3 N3 27.2(13) 51 9
N2 N3 N3 108.0(16) . 9
C1 N3 N3 45.0 . 9
N2 N3 N3 88.1(8) 84 9
N2 N3 N3 34.2(4) 35 9
N3 N3 N3 90.0 58 9
N3 N3 N3 60.0 30 9
N3 N3 N3 60.0 5 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 1.917(5) .
Fe1 C3 1.917(5) 153_565
Fe1 C3 1.917(5) 97_566
Fe1 C3 1.917(5) 77_455
Fe1 C3 1.917(5) 173_556
Fe1 C3 1.917(5) 57_455
K2 N1 2.783(5) .
K2 N1 2.783(5) 105_666
K2 N1 2.783(5) 97_666
K2 N1 2.783(5) 5
K2 N1 2.783(5) 101_666
K2 N1 2.783(5) 9
C3 N1 1.135(6) .
C1 N2 1.227(19) 35
C1 N2 1.227(19) 51
C1 N2 1.227(19) 79
C1 N2 1.227(19) 84
C1 N2 1.227(19) 56
C1 N2 1.227(19) 28
C1 N2 1.227(19) 58
C1 N2 1.227(19) 9
C1 N2 1.227(19) 30
C1 N2 1.227(19) 5
C1 N2 1.227(19) 74
C1 N2 1.227(19) .
N2 N2 0.71(4) 84
N2 N2 0.71(4) 30
N2 N3 0.986(11) 58
N2 N3 0.986(11) .
N2 N3 1.49(3) 30
N2 N2 1.65(3) 79
N2 N2 1.65(3) 58
N2 N2 1.80(3) 51
N2 N2 1.80(3) 28
N3 N3 1.75(3) 58
N3 N3 1.75(3) 30
N3 N3 1.75(3) 5
N3 N3 1.75(3) 9
