# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_330
_database_code_depnum_ccdc_archive 'CCDC 1917573'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Fe K N10'
_chemical_formula_weight         341.21

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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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'

_cell_length_a                   11.6701(3)
_cell_length_b                   11.6701(3)
_cell_length_c                   11.6701(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1589.37(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    330.00(10)
_cell_measurement_reflns_used    1338
_cell_measurement_theta_min      2.9980
_cell_measurement_theta_max      22.9310

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_min  0.86188
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_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
;
_diffrn_ambient_temperature      330.00(10)
_diffrn_ambient_environment      air
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            4481
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         29.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             141
_reflns_number_gt                122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         141
_refine_ls_number_parameters     17
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.006

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
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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 ?

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
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 ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_330_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1917576'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Co K N10'
_chemical_formula_weight         344.29

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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'

_cell_length_a                   11.6057(4)
_cell_length_b                   11.6057(4)
_cell_length_c                   11.6057(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1563.21(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    330.03(16)
_cell_measurement_reflns_used    770
_cell_measurement_theta_min      3.4880
_cell_measurement_theta_max      24.4860

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_min  0.77945
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.895
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      330.03(16)
_diffrn_ambient_environment      air
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            1716
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         29.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             141
_reflns_number_gt                124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         141
_refine_ls_number_parameters     17
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_restrained_S_all      0.750
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006

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 0.000000 0.500000 0.500000 0.0386(5) Uani 1 48 d S T P . .
K2 K 0.500000 0.500000 0.500000 0.0474(6) Uani 1 48 d S T P . .
C3 C 0.1615(4) 0.500000 0.500000 0.0683(12) Uani 1 8 d S T P . .
N1 N 0.2592(3) 0.500000 0.500000 0.130(4) Uani 1 8 d S T P . .
C1 C 0.250000 0.250000 0.250000 0.149(12) Uani 1 24 d DS T P . .
N2 N 0.1785(12) 0.3215(12) 0.2193(16) 0.118(6) Uani 0.0833 2 d DS TU P . .
N3 N 0.250000 0.3569(17) 0.250000 0.118(6) Uani 0.1667 4 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3 1.874(4) 153_565 ?
Co1 C3 1.874(4) 57_455 ?
Co1 C3 1.874(4) 97_566 ?
Co1 C3 1.874(4) 77_455 ?
Co1 C3 1.874(4) 173_556 ?
Co1 C3 1.874(4) . ?
K2 N1 2.794(4) . ?
K2 N1 2.794(4) 105_666 ?
K2 N1 2.794(4) 97_666 ?
K2 N1 2.794(4) 5 ?
K2 N1 2.794(4) 101_666 ?
K2 N1 2.794(4) 9 ?
C3 N1 1.135(5) . ?
C1 N2 1.226(18) . ?
C1 N2 1.226(18) 35 ?
C1 N2 1.226(18) 79 ?
C1 N2 1.226(18) 51 ?
C1 N2 1.226(18) 84 ?
C1 N2 1.226(18) 56 ?
C1 N2 1.226(18) 28 ?
C1 N2 1.226(18) 30 ?
C1 N2 1.226(18) 74 ?
C1 N2 1.226(18) 5 ?
C1 N2 1.226(18) 9 ?
C1 N2 1.226(18) 58 ?
N2 N2 0.67(4) 84 ?
N2 N2 0.67(4) 30 ?
N2 N3 0.992(11) 58 ?
N2 N3 0.992(11) . ?
N2 N3 1.47(3) 30 ?
N2 N2 1.68(3) 79 ?
N2 N2 1.68(3) 58 ?

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
C3 Co1 C3 180.0 153_565 57_455 ?
C3 Co1 C3 90.000(1) 153_565 97_566 ?
C3 Co1 C3 90.0 57_455 97_566 ?
C3 Co1 C3 90.0 153_565 77_455 ?
C3 Co1 C3 90.000(1) 57_455 77_455 ?
C3 Co1 C3 90.000(1) 97_566 77_455 ?
C3 Co1 C3 90.0 153_565 173_556 ?
C3 Co1 C3 90.0 57_455 173_556 ?
C3 Co1 C3 90.000(1) 97_566 173_556 ?
C3 Co1 C3 180.0 77_455 173_556 ?
C3 Co1 C3 90.0 153_565 . ?
C3 Co1 C3 90.000(1) 57_455 . ?
C3 Co1 C3 180.0 97_566 . ?
C3 Co1 C3 90.000(1) 77_455 . ?
C3 Co1 C3 90.0 173_556 . ?
N1 K2 N1 90.0 . 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 90.0 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 Co1 180.0 . . ?
C3 N1 K2 180.0 . . ?
N2 C1 N2 117.2(3) . 35 ?
N2 C1 N2 86.3(14) . 79 ?
N2 C1 N2 31.6(17) 35 79 ?
N2 C1 N2 94.9(6) . 51 ?
N2 C1 N2 31.6(17) 35 51 ?
N2 C1 N2 31.6(17) 79 51 ?
N2 C1 N2 31.6(17) . 84 ?
N2 C1 N2 146(2) 35 84 ?
N2 C1 N2 117.2(3) 79 84 ?
N2 C1 N2 117.2(3) 51 84 ?
N2 C1 N2 117.2(3) . 56 ?
N2 C1 N2 117.2(3) 35 56 ?
N2 C1 N2 146(2) 79 56 ?
N2 C1 N2 117.2(3) 51 56 ?
N2 C1 N2 86.3(14) 84 56 ?
N2 C1 N2 94.9(6) . 28 ?
N2 C1 N2 117.2(3) 35 28 ?
N2 C1 N2 117.2(3) 79 28 ?
N2 C1 N2 146(2) 51 28 ?
N2 C1 N2 86.3(15) 84 28 ?
N2 C1 N2 86.3(14) 56 28 ?
N2 C1 N2 31.6(17) . 30 ?
N2 C1 N2 117.2(3) 35 30 ?
N2 C1 N2 94.9(6) 79 30 ?
N2 C1 N2 86.3(14) 51 30 ?
N2 C1 N2 31.6(17) 84 30 ?
N2 C1 N2 94.9(6) 56 30 ?
N2 C1 N2 117.2(3) 28 30 ?
N2 C1 N2 146(2) . 74 ?
N2 C1 N2 86.3(14) 35 74 ?
N2 C1 N2 117.2(3) 79 74 ?
N2 C1 N2 94.9(6) 51 74 ?
N2 C1 N2 117.2(3) 84 74 ?
N2 C1 N2 31.6(17) 56 74 ?
N2 C1 N2 94.9(6) 28 74 ?
N2 C1 N2 117.2(3) 30 74 ?
N2 C1 N2 117.2(3) . 5 ?
N2 C1 N2 86.3(14) 35 5 ?
N2 C1 N2 94.9(6) 79 5 ?
N2 C1 N2 117.2(3) 51 5 ?
N2 C1 N2 117.2(3) 84 5 ?
N2 C1 N2 94.9(6) 56 5 ?
N2 C1 N2 31.6(17) 28 5 ?
N2 C1 N2 146(2) 30 5 ?
N2 C1 N2 86.3(14) 74 5 ?
N2 C1 N2 117.2(3) . 9 ?
N2 C1 N2 94.9(6) 35 9 ?
N2 C1 N2 117.2(3) 79 9 ?
N2 C1 N2 86.3(14) 51 9 ?
N2 C1 N2 94.9(6) 84 9 ?
N2 C1 N2 31.6(17) 56 9 ?
N2 C1 N2 117.2(3) 28 9 ?
N2 C1 N2 86.3(14) 30 9 ?
N2 C1 N2 31.6(17) 74 9 ?
N2 C1 N2 117.2(3) 5 9 ?
N2 C1 N2 86.3(14) . 58 ?
N2 C1 N2 94.9(6) 35 58 ?
N2 C1 N2 86.3(14) 79 58 ?
N2 C1 N2 117.2(3) 51 58 ?
N2 C1 N2 94.9(6) 84 58 ?
N2 C1 N2 117.2(3) 56 58 ?
N2 C1 N2 31.6(17) 28 58 ?
N2 C1 N2 117.2(3) 30 58 ?
N2 C1 N2 117.2(3) 74 58 ?
N2 C1 N2 31.6(17) 5 58 ?
N2 C1 N2 146(2) 9 58 ?
N2 N2 N2 60.003(5) 84 30 ?
N2 N2 N3 70.3(13) 84 58 ?
N2 N2 N3 123.2(15) 30 58 ?
N2 N2 N3 123.2(15) 84 . ?
N2 N2 N3 70.3(13) 30 . ?
N3 N2 N3 124(2) 58 . ?
N2 N2 C1 74.2(8) 84 . ?
N2 N2 C1 74.2(8) 30 . ?
N3 N2 C1 67.0(14) 58 . ?
N3 N2 C1 67.0(14) . . ?
N2 N2 N3 34.4(4) 84 30 ?
N2 N2 N3 34.4(4) 30 30 ?
N3 N2 N3 88.8(17) 58 30 ?
N3 N2 N3 88.8(17) . 30 ?
C1 N2 N3 53.9(11) . 30 ?
N2 N2 N2 120.001(12) 84 79 ?
N2 N2 N2 89.993(6) 30 79 ?
N3 N2 N2 92.2(11) 58 79 ?
N3 N2 N2 32.3(11) . 79 ?
C1 N2 N2 46.8(7) . 79 ?
N3 N2 N2 91.5(8) 30 79 ?
N2 N2 N2 90.009(3) 84 58 ?
N2 N2 N2 120.005(5) 30 58 ?
N3 N2 N2 32.3(11) 58 58 ?
N3 N2 N2 92.2(11) . 58 ?
C1 N2 N2 46.8(7) . 58 ?
N3 N2 N2 91.5(8) 30 58 ?
N2 N2 N2 60.000(1) 79 58 ?
N2 N3 N2 39(3) . 30 ?
N2 N3 N2 115(2) . 79 ?
N2 N3 N2 131(3) 30 79 ?
N2 N3 N2 131(3) . 51 ?
N2 N3 N2 115(2) 30 51 ?
N2 N3 N2 39(3) 79 51 ?
N2 N3 C1 65.5(15) . . ?
N2 N3 C1 65.5(15) 30 . ?
N2 N3 C1 65.5(15) 79 . ?
N2 N3 C1 65.5(15) 51 . ?
N2 N3 N2 22.4(14) . 84 ?
N2 N3 N2 22.4(14) 30 84 ?
N2 N3 N2 115(2) 79 84 ?
N2 N3 N2 115(2) 51 84 ?
C1 N3 N2 53.0(9) . 84 ?
N2 N3 N2 115(2) . 35 ?
N2 N3 N2 115(2) 30 35 ?
N2 N3 N2 22.4(14) 79 35 ?
N2 N3 N2 22.4(14) 51 35 ?
C1 N3 N2 53.0(9) . 35 ?
N2 N3 N2 106.0(18) 84 35 ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.058

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_form_kfecn6
_database_code_depnum_ccdc_archive 'CCDC 1917574'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Fe K N10'
_chemical_formula_weight         341.21

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.7253(5)
_cell_length_b                   7.9135(6)
_cell_length_c                   8.3613(7)
_cell_angle_alpha                63.113(7)
_cell_angle_beta                 62.506(7)
_cell_angle_gamma                62.979(7)
_cell_volume                     384.45(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    2573
_cell_measurement_theta_min      2.8720
_cell_measurement_theta_max      26.8190

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             173
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_min  0.97524
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.914
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      290.0(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Xcalibur
_diffrn_reflns_number            6199
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.886
_diffrn_reflns_theta_max         29.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1887
_reflns_number_gt                1510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.0547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1887
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.500000 0.500000 0.500000 0.02294(12) Uani 1 2 d S . P . .
K2 K 0.000000 0.000000 0.000000 0.02998(15) Uani 1 2 d S . P . .
N3 N 0.2790(3) 0.8064(3) 0.7191(3) 0.0529(5) Uani 1 1 d . . . . .
C4 C 0.7275(3) 0.6076(3) 0.3443(3) 0.0336(4) Uani 1 1 d . . . . .
N5 N 0.8665(3) 0.6640(3) 0.2497(3) 0.0584(6) Uani 1 1 d . . . . .
C6 C 0.3628(3) 0.6931(3) 0.6375(3) 0.0319(4) Uani 1 1 d . . . . .
N7 N 0.2868(3) 0.7952(3) 0.1991(3) 0.0539(5) Uani 1 1 d . . . . .
C8 C 0.3626(3) 0.6852(3) 0.3134(3) 0.0329(4) Uani 1 1 d . . . . .
N9 N 0.1643(4) 0.1961(3) 0.4126(3) 0.0672(6) Uani 1 1 d . . . . .
H9A H 0.057709 0.296270 0.434743 0.081 Uiso 1 1 calc R U . . .
H9B H 0.182916 0.085805 0.502400 0.081 Uiso 1 1 calc R U . . .
N10 N 0.2811(4) 0.3679(4) 0.1042(3) 0.0811(8) Uani 1 1 d . . . . .
H10C H 0.178332 0.473654 0.116276 0.097 Uiso 1 1 calc R U . . .
H10D H 0.375011 0.367518 -0.003985 0.097 Uiso 1 1 calc R U . . .
C11 C 0.2942(4) 0.2111(4) 0.2473(4) 0.0547(7) Uani 1 1 d . . . . .
H11E H 0.407506 0.099695 0.228741 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C4 1.938(2) . ?
Fe1 C4 1.938(2) 2_666 ?
Fe1 C8 1.938(2) . ?
Fe1 C8 1.938(2) 2_666 ?
Fe1 C6 1.9425(19) . ?
Fe1 C6 1.9425(19) 2_666 ?
K2 N5 2.824(2) 2_665 ?
K2 N5 2.824(2) 1_445 ?
K2 N7 2.8298(18) 2_565 ?
K2 N7 2.8298(18) 1_545 ?
K2 N3 2.8441(17) 2_566 ?
K2 N3 2.8441(17) 1_544 ?
N3 C6 1.143(2) . ?
C4 N5 1.144(3) . ?
N7 C8 1.147(2) . ?
N9 C11 1.269(3) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C11 1.279(3) . ?
N10 H10C 0.8600 . ?
N10 H10D 0.8600 . ?
C11 H11E 0.9300 . ?

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
C4 Fe1 C4 180.0 . 2_666 ?
C4 Fe1 C8 88.75(8) . . ?
C4 Fe1 C8 91.25(8) 2_666 . ?
C4 Fe1 C8 91.25(8) . 2_666 ?
C4 Fe1 C8 88.75(8) 2_666 2_666 ?
C8 Fe1 C8 180.0 . 2_666 ?
C4 Fe1 C6 92.05(8) . . ?
C4 Fe1 C6 87.95(8) 2_666 . ?
C8 Fe1 C6 89.82(8) . . ?
C8 Fe1 C6 90.18(8) 2_666 . ?
C4 Fe1 C6 87.95(8) . 2_666 ?
C4 Fe1 C6 92.05(8) 2_666 2_666 ?
C8 Fe1 C6 90.18(8) . 2_666 ?
C8 Fe1 C6 89.82(8) 2_666 2_666 ?
C6 Fe1 C6 180.0 . 2_666 ?
N5 K2 N5 180.00(13) 2_665 1_445 ?
N5 K2 N7 79.96(6) 2_665 2_565 ?
N5 K2 N7 100.04(6) 1_445 2_565 ?
N5 K2 N7 100.04(6) 2_665 1_545 ?
N5 K2 N7 79.96(6) 1_445 1_545 ?
N7 K2 N7 180.00(7) 2_565 1_545 ?
N5 K2 N3 92.61(6) 2_665 2_566 ?
N5 K2 N3 87.39(6) 1_445 2_566 ?
N7 K2 N3 89.71(5) 2_565 2_566 ?
N7 K2 N3 90.29(5) 1_545 2_566 ?
N5 K2 N3 87.39(6) 2_665 1_544 ?
N5 K2 N3 92.61(6) 1_445 1_544 ?
N7 K2 N3 90.29(5) 2_565 1_544 ?
N7 K2 N3 89.71(5) 1_545 1_544 ?
N3 K2 N3 180.0 2_566 1_544 ?
C6 N3 K2 161.73(19) . 1_566 ?
N5 C4 Fe1 177.03(19) . . ?
C4 N5 K2 145.63(18) . 1_665 ?
N3 C6 Fe1 178.83(19) . . ?
C8 N7 K2 160.71(18) . 1_565 ?
N7 C8 Fe1 177.97(19) . . ?
C11 N9 H9A 120.0 . . ?
C11 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C11 N10 H10C 120.0 . . ?
C11 N10 H10D 120.0 . . ?
H10C N10 H10D 120.0 . . ?
N9 C11 N10 125.0(3) . . ?
N9 C11 H11E 117.5 . . ?
N10 C11 H11E 117.5 . . ?

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
_geom_hbond_publ_flag
N9 H9A N5 0.86 2.68 3.384(3) 140.1 1_455 yes
N9 H9B N3 0.86 2.20 3.054(3) 171.0 1_545 yes
N10 H10C N5 0.86 2.25 3.064(3) 158.2 1_455 yes
N10 H10D N7 0.86 2.46 3.236(3) 150.4 2_665 yes

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FaCo_290K
_database_code_depnum_ccdc_archive 'CCDC 1917575'
loop_
_audit_author_name
_audit_author_address
'Anna Gagor'
;ILT SR PAS Wroclaw Poland
Poland
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Co K N10'
_chemical_formula_weight         344.29

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.6580(5)
_cell_length_b                   7.9048(5)
_cell_length_c                   8.3161(6)
_cell_angle_alpha                63.066(7)
_cell_angle_beta                 62.396(7)
_cell_angle_gamma                62.903(6)
_cell_volume                     378.01(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    290.0(2)
_cell_measurement_reflns_used    3530
_cell_measurement_theta_min      3.1410
_cell_measurement_theta_max      29.2590

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_min  0.90209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.935
_oxdiff_exptl_absorpt_empirical_full_max 1.089
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      290.0(2)
_diffrn_ambient_environment      air
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            6121
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         29.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1844
_reflns_number_gt                1630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.2711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1844
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.500000 0.02015(14) Uani 1 2 d S . P . .
K2 K 0.000000 0.000000 0.000000 0.02739(17) Uani 1 2 d S . P . .
N3 N 0.2798(4) 0.7996(4) 0.7213(4) 0.0460(6) Uani 1 1 d . . . . .
C4 C 0.7242(4) 0.6066(4) 0.3513(3) 0.0309(5) Uani 1 1 d . . . . .
N5 N 0.8638(4) 0.6642(4) 0.2575(4) 0.0523(7) Uani 1 1 d . . . . .
C6 C 0.3648(4) 0.6875(3) 0.6368(3) 0.0285(5) Uani 1 1 d . . . . .
N7 N 0.2892(4) 0.7928(4) 0.2006(4) 0.0464(6) Uani 1 1 d . . . . .
C8 C 0.3649(4) 0.6823(4) 0.3157(3) 0.0281(5) Uani 1 1 d . . . . .
N9 N 0.1657(5) 0.1916(4) 0.4137(4) 0.0583(7) Uani 1 1 d . . . . .
H9A H 0.059309 0.291563 0.439545 0.070 Uiso 1 1 calc R U . . .
H9B H 0.184983 0.078922 0.501649 0.070 Uiso 1 1 calc R U . . .
N10 N 0.2799(5) 0.3705(5) 0.1054(4) 0.0726(10) Uani 1 1 d . . . . .
H10C H 0.177020 0.476075 0.121739 0.087 Uiso 1 1 calc R U . . .
H10D H 0.372536 0.373193 -0.004995 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2950(5) 0.2103(5) 0.2449(5) 0.0496(7) Uani 1 1 d . . . . .
H11E H 0.408207 0.099083 0.222095 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.898(2) . ?
Co1 C6 1.898(2) 2_666 ?
Co1 C8 1.899(2) 2_666 ?
Co1 C8 1.899(2) . ?
Co1 C4 1.896(2) . ?
Co1 C4 1.896(2) 2_666 ?
K2 N7 2.831(2) 2_565 ?
K2 N7 2.831(2) 1_545 ?
K2 N5 2.832(2) 2_665 ?
K2 N5 2.832(2) 1_445 ?
K2 N3 2.847(2) 1_544 ?
K2 N3 2.847(2) 2_566 ?
N3 C6 1.148(3) . ?
C4 N5 1.143(3) . ?
N7 C8 1.145(3) . ?
N9 C11 1.277(4) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C11 1.274(4) . ?
N10 H10C 0.8600 . ?
N10 H10D 0.8600 . ?
C11 H11E 0.9300 . ?

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
C6 Co1 C6 180.00(10) . 2_666 ?
C6 Co1 C8 89.85(10) . 2_666 ?
C6 Co1 C8 90.15(10) 2_666 2_666 ?
C6 Co1 C8 90.15(10) . . ?
C6 Co1 C8 89.85(10) 2_666 . ?
C8 Co1 C8 180.0 2_666 . ?
C6 Co1 C4 91.14(11) . . ?
C6 Co1 C4 88.86(11) 2_666 . ?
C8 Co1 C4 90.72(10) 2_666 . ?
C8 Co1 C4 89.28(10) . . ?
C6 Co1 C4 88.86(11) . 2_666 ?
C6 Co1 C4 91.14(11) 2_666 2_666 ?
C8 Co1 C4 89.28(10) 2_666 2_666 ?
C8 Co1 C4 90.72(10) . 2_666 ?
C4 Co1 C4 180.0 . 2_666 ?
N7 K2 N7 180.00(17) 2_565 1_545 ?
N7 K2 N5 79.16(8) 2_565 2_665 ?
N7 K2 N5 100.84(8) 1_545 2_665 ?
N7 K2 N5 100.84(8) 2_565 1_445 ?
N7 K2 N5 79.16(8) 1_545 1_445 ?
N5 K2 N5 180.0 2_665 1_445 ?
N7 K2 N3 90.55(7) 2_565 1_544 ?
N7 K2 N3 89.45(7) 1_545 1_544 ?
N5 K2 N3 87.62(8) 2_665 1_544 ?
N5 K2 N3 92.38(8) 1_445 1_544 ?
N7 K2 N3 89.45(7) 2_565 2_566 ?
N7 K2 N3 90.55(7) 1_545 2_566 ?
N5 K2 N3 92.38(8) 2_665 2_566 ?
N5 K2 N3 87.62(8) 1_445 2_566 ?
N3 K2 N3 180.00(17) 1_544 2_566 ?
C6 N3 K2 163.3(2) . 1_566 ?
N5 C4 Co1 176.8(2) . . ?
C4 N5 K2 146.0(2) . 1_665 ?
N3 C6 Co1 178.7(2) . . ?
C8 N7 K2 160.7(2) . 1_565 ?
N7 C8 Co1 177.9(2) . . ?
C11 N9 H9A 120.0 . . ?
C11 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C11 N10 H10C 120.0 . . ?
C11 N10 H10D 120.0 . . ?
H10C N10 H10D 120.0 . . ?
N10 C11 N9 124.6(3) . . ?
N10 C11 H11E 117.7 . . ?
N9 C11 H11E 117.7 . . ?

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
_geom_hbond_publ_flag
N9 H9A N5 0.86 2.69 3.393(4) 139.4 1_455 yes
N9 H9B N3 0.86 2.20 3.055(4) 170.5 1_545 yes
N10 H10C N5 0.86 2.24 3.054(4) 158.8 1_455 yes
N10 H10D N7 0.86 2.45 3.217(4) 148.5 2_665 yes

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.067

