#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036895.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_7036895
loop_
_publ_author_name
'Xu, Wei-Jian'
'Chen, Shao-Li'
'Hu, Zhi-Tao'
'Lin, Rui-Biao'
'Su, Yu-Jun'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Cation-dependent structural phase transition and dielectric response in a
 family of cyano-bridged perovskite-like coordination polymers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C5DT03481G
_journal_year                    2015
_chemical_formula_sum            'C14 H24 Fe K N8'
_chemical_formula_weight         399.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.451(2)
_cell_length_b                   12.451(2)
_cell_length_c                   12.451(2)
_cell_measurement_reflns_used    573
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.3
_cell_volume                     1930.2(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXTL-V (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB P300DS'
_diffrn_measurement_method       '/w scan'
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0251
_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)+(0.0257P)²+1.3507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                138
_reflns_number_total             147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03481g2.cif
_cod_data_source_block           4_373_K
_cod_original_cell_volume        1930.1(6)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7036895
loop_
_symmetry_equiv_pos_as_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+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+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'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+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, 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'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'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'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -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'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+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'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+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, -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'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.5000 0.0000 0.5000 0.0391(4) Uani 1 48 d S
K1 K 0.5000 0.5000 0.5000 0.0629(6) Uani 1 48 d S
N1 N 0.5000 0.2488(2) 0.5000 0.0763(12) Uani 1 8 d S
C1 C 0.5000 0.1571(3) 0.5000 0.0515(9) Uani 1 8 d S
N2 N 0.7500 0.2500 0.7500 0.0389(10) Uani 1 24 d S
C2 C 0.7328(8) 0.318(3) 0.655(4) 0.105(14) Uani 0.17 1 d P
H2A H 0.6569 0.3290 0.6569 0.157 Uiso 0.33 2 d SPR
H2B H 0.7659 0.3850 0.6757 0.157 Uiso 0.17 1 d PR
H2C H 0.7628 0.2945 0.5883 0.157 Uiso 0.17 1 d PR
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'
Fe Fe 0.3463 0.8444 '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
C1 Fe1 C1 180.0 125_645 29
C1 Fe1 C1 90.0 125_645 .
C1 Fe1 C1 90.0 29 .
C1 Fe1 C1 90.0 125_645 97_656
C1 Fe1 C1 90.0 29 97_656
C1 Fe1 C1 180.0 . 97_656
C1 Fe1 C1 90.0 125_645 74_545
C1 Fe1 C1 90.0 29 74_545
C1 Fe1 C1 90.0 . 74_545
C1 Fe1 C1 90.000(1) 97_656 74_545
C1 Fe1 C1 90.0 125_645 170_556
C1 Fe1 C1 90.0 29 170_556
C1 Fe1 C1 90.000(1) . 170_556
C1 Fe1 C1 90.0 97_656 170_556
C1 Fe1 C1 180.0 74_545 170_556
N1 K1 N1 180.0 98_566 2_655
N1 K1 N1 90.0 98_566 101_656
N1 K1 N1 90.0 2_655 101_656
N1 K1 N1 90.0 98_566 97_666
N1 K1 N1 90.0 2_655 97_666
N1 K1 N1 90.0 101_656 97_666
N1 K1 N1 90.0 98_566 .
N1 K1 N1 90.0 2_655 .
N1 K1 N1 90.0 101_656 .
N1 K1 N1 180.0 97_666 .
N1 K1 N1 90.0 98_566 5_565
N1 K1 N1 90.0 2_655 5_565
N1 K1 N1 180.0 101_656 5_565
N1 K1 N1 90.0 97_666 5_565
N1 K1 N1 90.0 . 5_565
C1 N1 K1 180.0 . .
N1 C1 Fe1 180.0 . .
C2 N2 C2 48.3(16) 66_566 64_665
C2 N2 C2 55(3) 66_566 146_566
C2 N2 C2 18(5) 64_665 146_566
C2 N2 C2 36(3) 66_566 151_665
C2 N2 C2 55(3) 64_665 151_665
C2 N2 C2 48.3(16) 146_566 151_665
C2 N2 C2 18(5) 66_566 167_656
C2 N2 C2 36(3) 64_665 167_656
C2 N2 C2 48.3(16) 146_566 167_656
C2 N2 C2 48.3(16) 151_665 167_656
C2 N2 C2 48.3(16) 66_566 57_656
C2 N2 C2 48.3(16) 64_665 57_656
C2 N2 C2 36(3) 146_566 57_656
C2 N2 C2 18(5) 151_665 57_656
C2 N2 C2 55(3) 167_656 57_656
C2 N2 C2 130(3) 66_566 173_646
C2 N2 C2 110(2) 64_665 173_646
C2 N2 C2 119.8(3) 146_566 173_646
C2 N2 C2 163.3(8) 151_665 173_646
C2 N2 C2 115.6(12) 167_656 173_646
C2 N2 C2 155(3) 57_656 173_646
C2 N2 C2 110(2) 66_566 115_665
C2 N2 C2 155(3) 64_665 115_665
C2 N2 C2 163.3(8) 146_566 115_665
C2 N2 C2 115.6(13) 151_665 115_665
C2 N2 C2 119.8(3) 167_656 115_665
C2 N2 C2 130(3) 57_656 115_665
C2 N2 C2 74.7(6) 173_646 115_665
C2 N2 C2 163.3(8) 66_566 39_646
C2 N2 C2 119.8(3) 64_665 39_646
C2 N2 C2 110(2) 146_566 39_646
C2 N2 C2 130(3) 151_665 39_646
C2 N2 C2 155(3) 167_656 39_646
C2 N2 C2 115.6(13) 57_656 39_646
C2 N2 C2 62(4) 173_646 39_646
C2 N2 C2 84(2) 115_665 39_646
C2 N2 C2 115.6(12) 66_566 14_566
C2 N2 C2 163.3(8) 64_665 14_566
C2 N2 C2 155(3) 146_566 14_566
C2 N2 C2 110(2) 151_665 14_566
C2 N2 C2 130(3) 167_656 14_566
C2 N2 C2 119.8(3) 57_656 14_566
C2 N2 C2 84(2) 173_646 14_566
C2 N2 C2 18(5) 115_665 14_566
C2 N2 C2 74.7(6) 39_646 14_566
C2 N2 C2 119.8(3) 66_566 75_655
C2 N2 C2 115.6(12) 64_665 75_655
C2 N2 C2 130(3) 146_566 75_655
C2 N2 C2 155(3) 151_665 75_655
C2 N2 C2 110(2) 167_656 75_655
C2 N2 C2 163.3(8) 57_656 75_655
C2 N2 C2 18(5) 173_646 75_655
C2 N2 C2 62(4) 115_665 75_655
C2 N2 C2 74.7(6) 39_646 75_655
C2 N2 C2 74.7(6) 14_566 75_655
C2 N2 C2 155(3) 66_566 130_556
C2 N2 C2 130(3) 64_665 130_556
C2 N2 C2 115.6(13) 146_566 130_556
C2 N2 C2 119.8(3) 151_665 130_556
C2 N2 C2 163.3(8) 167_656 130_556
C2 N2 C2 110(2) 57_656 130_556
C2 N2 C2 74.7(6) 173_646 130_556
C2 N2 C2 74.7(6) 115_665 130_556
C2 N2 C2 18(5) 39_646 130_556
C2 N2 C2 62(4) 14_566 130_556
C2 N2 C2 84(2) 75_655 130_556
C2 C2 C2 120.00(5) 117_566 115_665
C2 C2 C2 100(5) 117_566 14_566
C2 C2 C2 20(5) 115_665 14_566
C2 C2 C2 40(5) 117_566 13_665
C2 C2 C2 80(5) 115_665 13_665
C2 C2 C2 60.000(15) 14_566 13_665
C2 C2 C2 60.000(10) 117_566 120
C2 C2 C2 60.000(9) 115_665 120
C2 C2 C2 40(5) 14_566 120
C2 C2 C2 20(5) 13_665 120
C2 C2 N2 81(2) 117_566 .
C2 C2 N2 72.1(13) 115_665 .
C2 C2 N2 65.9(8) 14_566 .
C2 C2 N2 65.9(8) 13_665 .
C2 C2 N2 62.3(13) 120 .
C2 C2 C2 120.00(6) 117_566 188_545
C2 C2 C2 90.000(3) 115_665 188_545
C2 C2 C2 101(3) 14_566 188_545
C2 C2 C2 124.6(6) 13_665 188_545
C2 C2 C2 120.000(4) 120 188_545
N2 C2 C2 59.2(18) . 188_545
C2 C2 C2 133.30(16) 117_566 75_655
C2 C2 C2 59.1(7) 115_665 75_655
C2 C2 C2 71(4) 14_566 75_655
C2 C2 C2 113(3) 13_665 75_655
C2 C2 C2 99.9(5) 120 75_655
N2 C2 C2 53(2) . 75_655
C2 C2 C2 30.9(7) 188_545 75_655
C2 C2 C2 47(3) 117_566 66_566
C2 C2 C2 123.5(7) 115_665 66_566
C2 C2 C2 111(3) 14_566 66_566
C2 C2 C2 69(6) 13_665 66_566
C2 C2 C2 82.5(19) 120 66_566
N2 C2 C2 52.6(3) . 66_566
C2 C2 C2 73(3) 188_545 66_566
C2 C2 C2 92(3) 75_655 66_566
C2 C2 C2 107(3) 117_566 89_646
C2 C2 C2 97.5(19) 115_665 89_646
C2 C2 C2 105(3) 14_566 89_646
C2 C2 C2 115(3) 13_665 89_646
C2 C2 C2 115.0(15) 120 89_646
N2 C2 C2 52.6(3) . 89_646
C2 C2 C2 13(3) 188_545 89_646
C2 C2 C2 40(2) 75_655 89_646
C2 C2 C2 60.000(3) 66_566 89_646
C2 C2 C2 60.00(3) 117_566 167_656
C2 C2 C2 120.000(5) 115_665 167_656
C2 C2 C2 112(2) 14_566 167_656
C2 C2 C2 79(3) 13_665 167_656
C2 C2 C2 90.000(14) 120 167_656
N2 C2 C2 47.9(11) . 167_656
C2 C2 C2 60.000(2) 188_545 167_656
C2 C2 C2 80.1(5) 75_655 167_656
C2 C2 C2 13(3) 66_566 167_656
C2 C2 C2 47(3) 89_646 167_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.956(3) 125_645
Fe1 C1 1.956(3) 29
Fe1 C1 1.956(3) .
Fe1 C1 1.956(3) 97_656
Fe1 C1 1.956(3) 74_545
Fe1 C1 1.956(3) 170_556
K1 N1 3.127(3) 98_566
K1 N1 3.127(3) 2_655
K1 N1 3.127(3) 101_656
K1 N1 3.127(3) 97_666
K1 N1 3.127(3) .
K1 N1 3.127(3) 5_565
N1 C1 1.142(4) .
N2 C2 1.472(14) 66_566
N2 C2 1.472(14) 64_665
N2 C2 1.472(14) 146_566
N2 C2 1.472(14) 151_665
N2 C2 1.472(14) 167_656
N2 C2 1.472(14) 57_656
N2 C2 1.472(14) 173_646
N2 C2 1.472(14) 115_665
N2 C2 1.472(14) 39_646
N2 C2 1.472(14) 14_566
N2 C2 1.472(14) 75_655
N2 C2 1.472(14) 130_556
C2 C2 0.46(12) 117_566
C2 C2 0.90(6) 115_665
C2 C2 1.20(5) 14_566
C2 C2 1.20(5) 13_665
C2 C2 1.37(7) 120
C2 C2 1.51(7) 188_545
C2 C2 1.76(8) 75_655
C2 C2 1.79(2) 66_566
C2 C2 1.79(2) 89_646
C2 C2 1.97(6) 167_656
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
N1 K1 N1 C1 0(100) 98_566 .
N1 K1 N1 C1 180(100) 2_655 .
N1 K1 N1 C1 90(100) 101_656 .
N1 K1 N1 C1 0(100) 97_666 .
N1 K1 N1 C1 -90(100) 5_565 .
K1 N1 C1 Fe1 0(100) . .
C1 Fe1 C1 N1 -90(100) 125_645 .
C1 Fe1 C1 N1 90(100) 29 .
C1 Fe1 C1 N1 0.0 97_656 .
C1 Fe1 C1 N1 180(100) 74_545 .
C1 Fe1 C1 N1 0(100) 170_556 .
C2 N2 C2 C2 -42(3) 66_566 117_566
C2 N2 C2 C2 -60(3) 64_665 117_566
C2 N2 C2 C2 -41.2(12) 146_566 117_566
C2 N2 C2 C2 -9.6(4) 151_665 117_566
C2 N2 C2 C2 -57.5(19) 167_656 117_566
C2 N2 C2 C2 -7.3(5) 57_656 117_566
C2 N2 C2 C2 -173.1(6) 173_646 117_566
C2 N2 C2 C2 125.7(7) 115_665 117_566
C2 N2 C2 C2 129(4) 39_646 117_566
C2 N2 C2 C2 106(4) 14_566 117_566
C2 N2 C2 C2 -170.0(5) 75_655 117_566
C2 N2 C2 C2 112.7(11) 130_556 117_566
C2 N2 C2 C2 -167.3(19) 66_566 115_665
C2 N2 C2 C2 175(4) 64_665 115_665
C2 N2 C2 C2 -166.9(7) 146_566 115_665
C2 N2 C2 C2 -135.3(8) 151_665 115_665
C2 N2 C2 C2 177(3) 167_656 115_665
C2 N2 C2 C2 -133.0(4) 57_656 115_665
C2 N2 C2 C2 61.2(13) 173_646 115_665
C2 N2 C2 C2 4(3) 39_646 115_665
C2 N2 C2 C2 -20(5) 14_566 115_665
C2 N2 C2 C2 64.3(6) 75_655 115_665
C2 N2 C2 C2 -13.0(17) 130_556 115_665
C2 N2 C2 C2 -148(6) 66_566 14_566
C2 N2 C2 C2 -165.5(8) 64_665 14_566
C2 N2 C2 C2 -147(5) 146_566 14_566
C2 N2 C2 C2 -115(4) 151_665 14_566
C2 N2 C2 C2 -163(2) 167_656 14_566
C2 N2 C2 C2 -113(4) 57_656 14_566
C2 N2 C2 C2 81(3) 173_646 14_566
C2 N2 C2 C2 20(5) 115_665 14_566
C2 N2 C2 C2 23(7) 39_646 14_566
C2 N2 C2 C2 84(4) 75_655 14_566
C2 N2 C2 C2 7(3) 130_556 14_566
C2 N2 C2 C2 -81(7) 66_566 13_665
C2 N2 C2 C2 -99.0(10) 64_665 13_665
C2 N2 C2 C2 -81(6) 146_566 13_665
C2 N2 C2 C2 -49(4) 151_665 13_665
C2 N2 C2 C2 -97(2) 167_656 13_665
C2 N2 C2 C2 -47(5) 57_656 13_665
C2 N2 C2 C2 148(4) 173_646 13_665
C2 N2 C2 C2 86(5) 115_665 13_665
C2 N2 C2 C2 90(8) 39_646 13_665
C2 N2 C2 C2 66.5(5) 14_566 13_665
C2 N2 C2 C2 151(5) 75_655 13_665
C2 N2 C2 C2 73(3) 130_556 13_665
C2 N2 C2 C2 -102.4(15) 66_566 120
C2 N2 C2 C2 -120(5) 64_665 120
C2 N2 C2 C2 -102.0(4) 146_566 120
C2 N2 C2 C2 -70.4(12) 151_665 120
C2 N2 C2 C2 -118(3) 167_656 120
C2 N2 C2 C2 -68.1(8) 57_656 120
C2 N2 C2 C2 126.1(16) 173_646 120
C2 N2 C2 C2 64.9(4) 115_665 120
C2 N2 C2 C2 69(3) 39_646 120
C2 N2 C2 C2 45(5) 14_566 120
C2 N2 C2 C2 129.2(8) 75_655 120
C2 N2 C2 C2 52(2) 130_556 120
C2 N2 C2 C2 92(3) 66_566 188_545
C2 N2 C2 C2 74(3) 64_665 188_545
C2 N2 C2 C2 92(2) 146_566 188_545
C2 N2 C2 C2 123.6(9) 151_665 188_545
C2 N2 C2 C2 75.8(10) 167_656 188_545
C2 N2 C2 C2 125.9(13) 57_656 188_545
C2 N2 C2 C2 -39.8(6) 173_646 188_545
C2 N2 C2 C2 -101.1(16) 115_665 188_545
C2 N2 C2 C2 -97(5) 39_646 188_545
C2 N2 C2 C2 -121(3) 14_566 188_545
C2 N2 C2 C2 -36.7(14) 75_655 188_545
C2 N2 C2 C2 -114.04(17) 130_556 188_545
C2 N2 C2 C2 128(2) 66_566 75_655
C2 N2 C2 C2 110(4) 64_665 75_655
C2 N2 C2 C2 128.7(8) 146_566 75_655
C2 N2 C2 C2 160.3(9) 151_665 75_655
C2 N2 C2 C2 112(2) 167_656 75_655
C2 N2 C2 C2 162.6(7) 57_656 75_655
C2 N2 C2 C2 -3.1(9) 173_646 75_655
C2 N2 C2 C2 -64.3(6) 115_665 75_655
C2 N2 C2 C2 -61(3) 39_646 75_655
C2 N2 C2 C2 -84(4) 14_566 75_655
C2 N2 C2 C2 -77.3(15) 130_556 75_655
C2 N2 C2 C2 -18(6) 64_665 66_566
C2 N2 C2 C2 0.4(14) 146_566 66_566
C2 N2 C2 C2 32(3) 151_665 66_566
C2 N2 C2 C2 -16(4) 167_656 66_566
C2 N2 C2 C2 34(2) 57_656 66_566
C2 N2 C2 C2 -131(3) 173_646 66_566
C2 N2 C2 C2 167.3(19) 115_665 66_566
C2 N2 C2 C2 171.0(12) 39_646 66_566
C2 N2 C2 C2 148(6) 14_566 66_566
C2 N2 C2 C2 -128(2) 75_655 66_566
C2 N2 C2 C2 154(4) 130_556 66_566
C2 N2 C2 C2 78.0(4) 66_566 89_646
C2 N2 C2 C2 60(6) 64_665 89_646
C2 N2 C2 C2 78.4(13) 146_566 89_646
C2 N2 C2 C2 110(2) 151_665 89_646
C2 N2 C2 C2 62(4) 167_656 89_646
C2 N2 C2 C2 112(2) 57_656 89_646
C2 N2 C2 C2 -53(3) 173_646 89_646
C2 N2 C2 C2 -114.7(17) 115_665 89_646
C2 N2 C2 C2 -111.1(13) 39_646 89_646
C2 N2 C2 C2 -135(6) 14_566 89_646
C2 N2 C2 C2 -50(2) 75_655 89_646
C2 N2 C2 C2 -128(3) 130_556 89_646
C2 N2 C2 C2 16(4) 66_566 167_656
C2 N2 C2 C2 -2.1(16) 64_665 167_656
C2 N2 C2 C2 16(3) 146_566 167_656
C2 N2 C2 C2 47.9(18) 151_665 167_656
C2 N2 C2 C2 50(2) 57_656 167_656
C2 N2 C2 C2 -115.6(13) 173_646 167_656
C2 N2 C2 C2 -177(3) 115_665 167_656
C2 N2 C2 C2 -173(5) 39_646 167_656
C2 N2 C2 C2 163(2) 14_566 167_656
C2 N2 C2 C2 -112(2) 75_655 167_656
C2 N2 C2 C2 170.2(9) 130_556 167_656
