# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_added_by_encifer
_publ_contact_author_name        'Magdalena Rok'
_publ_contact_author_address     
;Faculty of Chemistry, University of Wroclaw
F. Joliot-Curie 14, 
50-383 Wroc³aw, Poland
;
_publ_contact_author_email       magdalena.rok@chem.uni.wroc.pl
loop_
_publ_author_name
_publ_author_address
'Rok, Magdalena'
;Faculty of Chemistry, 
University of Wroclaw, 
Joliot-Curie 14, 
50-383 Wroc³aw, Poland
;
'Moskwa, Marcin'
;Faculty of Chemistry,
University of Wroclaw,
Joliot-Curie 14,
50-383 Wroc³aw, Poland
;
'Pawlukojae, Andrzej'
;Frank Laboratory of Neutron Physics,
Joint Institute for Nuclear Research,
Joliot-Curie 6, 
141-980 Dubna, Russia
Institute of Nuclear Chemistry and Technology,
Dorodna 16,
03-195 Warszawa, Poland
;
'Janicki, Rafa³'
;Faculty of Chemistry, 
University of Wroclaw, 
Joliot-Curie 14, 
50-383 Wroc³aw, Poland
;
'Zuba, Iga'
;Frank Laboratory of Neutron Physics,
Joint Institute for Nuclear Research,
Joliot-Curie 6, 
141-980 Dubna, Russia
Institute of Nuclear Chemistry and Technology,
Dorodna 16,
03-195 Warszawa, Poland
;
'Zieliñski, Piotr'
;The H Niewodniczanski Institute of Nuclear Physics PAS,
Radzikowskiego 152,
31-342 Kraków, Poland
Cracow University of Technology, Institute of Physics,
Podchor¹?ych 1,
30-084 Kraków, Poland
;
'Sobieszczyk, Pawe³'
;The H Niewodniczanski Institute of Nuclear Physics PAS,
Radzikowskiego 152,
31-342 Kraków, Poland
Cracow University of Technology, Institute of Physics,
Podchor¹?ych 1,
30-084 Kraków, Poland
;
'Bator, Gra?yna'
;Faculty of Chemistry, 
University of Wroclaw, 
Joliot-Curie 14, 
50-383 Wroc³aw, Poland
;


data_cofe298a
_database_code_depnum_ccdc_archive 'CCDC 1946102'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C3 H5 N2 1+)2, K 1+, C6 Co0.58 Fe0.42 N6 3-'
_chemical_formula_sum            'C12 H10 Co0.58 Fe0.42 K N10'
_chemical_formula_weight         391.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   8.747(3)
_cell_length_b                   8.747(3)
_cell_length_c                   19.074(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1264(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1542
_cell_measurement_theta_min      3.4240
_cell_measurement_theta_max      28.4830

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             593
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.230
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            1850
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         25.465
_diffrn_reflns_theta_full        25.465
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             324
_reflns_number_gt                310
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 4.0'
_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)+(0.0679P)²+0.3205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         324
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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 0.6667 0.3333 0.8333 0.0236(4) Uani 0.5761 12 d S T P . .
Fe1 Fe 0.6667 0.3333 0.8333 0.0236(4) Uani 0.4238 12 d S T P . .
K1 K 0.3333 0.6667 0.6667 0.0293(4) Uani 1 12 d S T P . .
N1 N 0.49785(13) 0.50215(13) 0.74429(10) 0.0535(9) Uani 1 2 d S T P . .
C1 C 0.56188(16) 0.43812(16) 0.77652(12) 0.0336(6) Uani 1 2 d S T P . .
C1A C 0.5950(3) 0.4050(3) 0.5859(4) 0.094(2) Uani 0.5 2 d S T P A 1
H1A H 0.5337 0.4663 0.5890 0.113 Uiso 0.8333 2 calc R U P A 1
N1A N 0.5950(3) 0.4050(3) 0.5859(4) 0.094(2) Uani 0.3333 2 d S T P B 2
C2A C 0.7383(3) 0.4765(6) 0.5841(4) 0.089(2) Uani 0.5 2 d S T P A 1
H2A H 0.7995 0.5990 0.5810 0.107 Uiso 0.8333 2 calc R U P A 1
N2A N 0.7383(3) 0.4765(6) 0.5841(4) 0.089(2) Uani 0.3333 2 d S T P B 2


_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 C1 1.922(2) 2_655 ?
Co1 C1 1.922(2) 3_665 ?
Co1 C1 1.922(2) 31_656 ?
Co1 C1 1.922(2) 32_556 ?
Co1 C1 1.922(2) 33_546 ?
Co1 C1 1.922(2) . ?
K1 N1 2.899(2) 26_456 ?
K1 N1 2.899(2) 27_556 ?
K1 N1 2.899(2) 2_665 ?
K1 N1 2.899(2) 3_565 ?
K1 N1 2.899(2) 25_566 ?
K1 N1 2.899(2) . ?
N1 C1 1.148(3) . ?
C1A C2A 1.086(4) . ?
C1A C2A 1.086(4) 2_655 ?
C1A H1A 0.9300 . ?
N1A N2A 1.086(4) 2_655 ?
N1A N2A 1.086(4) . ?
N1A N1A 1.882(9) 2_655 ?
N1A N1A 1.882(9) 3_665 ?
C2A C1A 1.086(4) 3_665 ?
C2A H2A 0.9300 . ?
N2A N1A 1.086(4) 3_665 ?
N2A N2A 1.879(8) 2_655 ?
N2A N2A 1.879(8) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C1 91.33(9) 2_655 3_665 ?
C1 Co1 C1 88.67(9) 2_655 31_656 ?
C1 Co1 C1 88.67(9) 3_665 31_656 ?
C1 Co1 C1 180.0 2_655 32_556 ?
C1 Co1 C1 88.67(9) 3_665 32_556 ?
C1 Co1 C1 91.33(10) 31_656 32_556 ?
C1 Co1 C1 88.67(9) 2_655 33_546 ?
C1 Co1 C1 180.0 3_665 33_546 ?
C1 Co1 C1 91.33(10) 31_656 33_546 ?
C1 Co1 C1 91.33(9) 32_556 33_546 ?
C1 Co1 C1 91.33(9) 2_655 . ?
C1 Co1 C1 91.33(9) 3_665 . ?
C1 Co1 C1 180.0 31_656 . ?
C1 Co1 C1 88.67(9) 32_556 . ?
C1 Co1 C1 88.67(9) 33_546 . ?
N1 K1 N1 96.25(5) 26_456 27_556 ?
N1 K1 N1 180.00(6) 26_456 2_665 ?
N1 K1 N1 83.75(5) 27_556 2_665 ?
N1 K1 N1 83.75(5) 26_456 3_565 ?
N1 K1 N1 180.0 27_556 3_565 ?
N1 K1 N1 96.25(5) 2_665 3_565 ?
N1 K1 N1 96.25(5) 26_456 25_566 ?
N1 K1 N1 96.25(5) 27_556 25_566 ?
N1 K1 N1 83.75(5) 2_665 25_566 ?
N1 K1 N1 83.75(5) 3_565 25_566 ?
N1 K1 N1 83.75(5) 26_456 . ?
N1 K1 N1 83.75(5) 27_556 . ?
N1 K1 N1 96.25(5) 2_665 . ?
N1 K1 N1 96.25(5) 3_565 . ?
N1 K1 N1 180.0 25_566 . ?
C1 N1 K1 178.34(18) . . ?
N1 C1 Co1 178.0(2) . . ?
C2A C1A C2A 119.7(5) . 2_655 ?
C2A C1A H1A 120.1 . . ?
C2A C1A H1A 120.1 2_655 . ?
N2A N1A N2A 119.7(5) 2_655 . ?
N2A N1A N1A 30.0(2) 2_655 2_655 ?
N2A N1A N1A 89.9(2) . 2_655 ?
N2A N1A N1A 89.9(2) 2_655 3_665 ?
N2A N1A N1A 30.0(2) . 3_665 ?
N1A N1A N1A 59.998(2) 2_655 3_665 ?
C1A C2A C1A 120.1(5) . 3_665 ?
C1A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 3_665 . ?
N1A N2A N1A 120.1(5) . 3_665 ?
N1A N2A N2A 30.1(2) . 2_655 ?
N1A N2A N2A 90.1(2) 3_665 2_655 ?
N1A N2A N2A 90.1(2) . 3_665 ?
N1A N2A N2A 30.1(2) 3_665 3_665 ?
N2A N2A N2A 60.000(1) 2_655 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A C1A C2A C1A -6(2) 2_655 . . 3_665 ?
N2A N1A N2A N1A -6(2) 2_655 . . 3_665 ?
N1A N1A N2A N1A -3.1(12) 2_655 . . 3_665 ?
N1A N1A N2A N2A 3.1(12) 2_655 . . 2_655 ?
N1A N1A N2A N2A 6(2) 3_665 . . 2_655 ?
N2A N1A N2A N2A -3.1(12) 2_655 . . 3_665 ?
N1A N1A N2A N2A 0.0 2_655 . . 3_665 ?
N1A N1A N2A N2A 3.1(12) 3_665 . . 3_665 ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.078



data_cofe170a
_database_code_depnum_ccdc_archive 'CCDC 1946103'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C3 H5 N2 1+)2, K 1+, C6 Co0.58 Fe0.42 N6 3-'
_chemical_formula_sum            'C12 H10 Co0.58 Fe0.42 K N10'
_chemical_formula_weight         391.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   8.763(2)
_cell_length_b                   8.763(2)
_cell_length_c                   18.800(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1250(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    5543
_cell_measurement_theta_min      3.2400
_cell_measurement_theta_max      36.7310

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             593
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            4619
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_full        25.444
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             526
_reflns_number_gt                521
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 4.0'
_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)+(0.0335P)²+13.8321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         526
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_restrained_S_all      1.312
_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 0.6667 0.3333 0.8333 0.0130(4) Uani 0.5761 6 d S T P . .
Fe1 Fe 0.6667 0.3333 0.8333 0.0130(4) Uani 0.4239 6 d S T P . .
K1 K 0.3333 0.6667 0.6667 0.0177(5) Uani 1 6 d S T P . .
N1 N 0.4952(7) 0.5003(6) 0.7438(2) 0.0406(11) Uani 1 1 d . . . . .
C1 C 0.5604(5) 0.4376(5) 0.7760(2) 0.0211(9) Uani 1 1 d . . . . .
C1A C 0.546(2) 0.341(4) 0.5856(4) 0.077(3) Uani 0.5 1 d . . P A 1
H1A H 0.4402 0.3455 0.5854 0.092 Uiso 0.8333 1 calc R U P A 1
N1A N 0.546(2) 0.341(4) 0.5856(4) 0.077(3) Uani 0.3333 1 d . . P B 2
C2A C 0.671(4) 0.4592(19) 0.5857(4) 0.074(3) Uani 0.5 1 d . . P A 1
H2A H 0.6757 0.5700 0.5859 0.089 Uiso 0.8333 1 calc R U P A 1
N2A N 0.671(4) 0.4592(19) 0.5857(4) 0.074(3) Uani 0.3333 1 d . . P B 2


_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 C1 1.928(4) 17_556 ?
Co1 C1 1.928(4) 18_546 ?
Co1 C1 1.928(4) 2_655 ?
Co1 C1 1.928(4) 3_665 ?
Co1 C1 1.928(4) 16_656 ?
Co1 C1 1.928(4) . ?
K1 N1 2.882(4) 2_665 ?
K1 N1 2.882(4) 3_565 ?
K1 N1 2.882(4) 14_456 ?
K1 N1 2.882(4) 15_556 ?
K1 N1 2.882(4) . ?
K1 N1 2.882(4) 13_566 ?
N1 C1 1.144(5) . ?
C1A C2A 1.068(10) . ?
C1A C2A 1.108(10) 2_655 ?
C1A H1A 0.9500 . ?
N1A N2A 1.068(10) . ?
N1A N2A 1.108(10) 2_655 ?
N1A N1A 1.888(12) 2_655 ?
N1A N1A 1.888(12) 3_665 ?
C2A C1A 1.108(10) 3_665 ?
C2A H2A 0.9500 . ?
N2A N1A 1.108(10) 3_665 ?
N2A N2A 1.881(12) 3_665 ?
N2A N2A 1.881(12) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C1 91.77(16) 17_556 18_546 ?
C1 Co1 C1 180.0 17_556 2_655 ?
C1 Co1 C1 88.23(16) 18_546 2_655 ?
C1 Co1 C1 88.23(16) 17_556 3_665 ?
C1 Co1 C1 180.00(19) 18_546 3_665 ?
C1 Co1 C1 91.76(16) 2_655 3_665 ?
C1 Co1 C1 91.77(16) 17_556 16_656 ?
C1 Co1 C1 91.77(16) 18_546 16_656 ?
C1 Co1 C1 88.23(16) 2_655 16_656 ?
C1 Co1 C1 88.23(16) 3_665 16_656 ?
C1 Co1 C1 88.24(16) 17_556 . ?
C1 Co1 C1 88.24(16) 18_546 . ?
C1 Co1 C1 91.76(16) 2_655 . ?
C1 Co1 C1 91.76(16) 3_665 . ?
C1 Co1 C1 180.0 16_656 . ?
N1 K1 N1 96.93(10) 2_665 3_565 ?
N1 K1 N1 180.0 2_665 14_456 ?
N1 K1 N1 83.07(10) 3_565 14_456 ?
N1 K1 N1 83.07(10) 2_665 15_556 ?
N1 K1 N1 180.0 3_565 15_556 ?
N1 K1 N1 96.93(10) 14_456 15_556 ?
N1 K1 N1 96.93(10) 2_665 . ?
N1 K1 N1 96.93(10) 3_565 . ?
N1 K1 N1 83.07(10) 14_456 . ?
N1 K1 N1 83.08(10) 15_556 . ?
N1 K1 N1 83.07(10) 2_665 13_566 ?
N1 K1 N1 83.07(10) 3_565 13_566 ?
N1 K1 N1 96.92(10) 14_456 13_566 ?
N1 K1 N1 96.92(10) 15_556 13_566 ?
N1 K1 N1 180.0 . 13_566 ?
C1 N1 K1 178.0(4) . . ?
N1 C1 Co1 177.9(4) . . ?
C2A C1A C2A 119.6(10) . 2_655 ?
C2A C1A H1A 120.2 . . ?
C2A C1A H1A 120.2 2_655 . ?
N2A N1A N2A 119.6(10) . 2_655 ?
N2A N1A N1A 90.4(6) . 2_655 ?
N2A N1A N1A 29.2(5) 2_655 2_655 ?
N2A N1A N1A 30.4(6) . 3_665 ?
N2A N1A N1A 89.2(5) 2_655 3_665 ?
N1A N1A N1A 60.001(10) 2_655 3_665 ?
C1A C2A C1A 120.4(10) . 3_665 ?
C1A C2A H2A 119.8 . . ?
C1A C2A H2A 119.8 3_665 . ?
N1A N2A N1A 120.4(10) . 3_665 ?
N1A N2A N2A 90.8(6) . 3_665 ?
N1A N2A N2A 29.6(6) 3_665 3_665 ?
N1A N2A N2A 30.8(6) . 2_655 ?
N1A N2A N2A 89.6(6) 3_665 2_655 ?
N2A N2A N2A 60.001(10) 3_665 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A C1A C2A C1A 0(2) 2_655 . . 3_665 ?
N2A N1A N2A N1A 0(2) 2_655 . . 3_665 ?
N1A N1A N2A N1A 0.2(11) 2_655 . . 3_665 ?
N2A N1A N2A N2A 0.2(11) 2_655 . . 3_665 ?
N1A N1A N2A N2A 0.005(14) 2_655 . . 3_665 ?
N1A N1A N2A N2A -0.2(11) 3_665 . . 3_665 ?
N1A N1A N2A N2A -0.2(11) 2_655 . . 2_655 ?
N1A N1A N2A N2A 0(2) 3_665 . . 2_655 ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.111



data_cofe100a
_database_code_depnum_ccdc_archive 'CCDC 1946104'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT129_cofe100a            
;
PROBLEM: Unusual Space Group Specified ..................     A12/A1 Check
RESPONSE: The structure was solved in the non-standard setting C2/c to keep the same order of lattice parameters for all phases
;
# Added during the CSD deposition process: Friday 17 January 2020 10:30 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C3 H5 N2 1+)2, K 1+, C6 Co0.58 Fe0.42 N6 3-'
_chemical_formula_sum            'C12 H10 Co0.57 Fe0.43 K N10'
_chemical_formula_weight         391.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'A 1 2/a 1'
_space_group_name_Hall           '-A 2ya'

_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+1/2, y, -z'
'x, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x, -y+1/2, -z+1/2'
'x-1/2, -y+1/2, z+1/2'

_cell_length_a                   15.089(2)
_cell_length_b                   8.773(3)
_cell_length_c                   13.454(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.74(3)
_cell_angle_gamma                90
_cell_volume                     1654.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3677
_cell_measurement_theta_min      2.8240
_cell_measurement_theta_max      36.4630

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.252
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            5343
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.494
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1546
_reflns_number_gt                1366
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 4.0'
_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)+(0.0637P)²+4.1179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1546
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 1.0000 0.2500 0.7500 0.0103(3) Uani 0.5761 2 d S . P . .
Fe1 Fe 1.0000 0.2500 0.7500 0.0103(3) Uani 0.4239 2 d S . P . .
C1 C 0.90971(19) 0.0990(3) 0.6665(2) 0.0157(6) Uani 1 1 d . . . . .
N1 N 0.85654(19) 0.0053(3) 0.61963(19) 0.0246(7) Uani 1 1 d . . . . .
K1 K 0.7500 0.74834(8) 0.5000 0.0124(3) Uani 1 2 d S T P . .
N2 N 0.87841(18) 0.2840(4) 0.8895(2) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.9252(2) 0.2691(3) 0.8387(3) 0.0170(7) Uani 1 1 d . . . . .
C3 C 0.92640(19) 0.4169(4) 0.6660(2) 0.0164(6) Uani 1 1 d . . . . .
N3 N 0.88498(18) 0.5225(3) 0.6208(2) 0.0240(6) Uani 1 1 d . . . . .
N1A N 0.8432(2) 0.1368(3) 0.3826(2) 0.0278(7) Uani 1 1 d . . . . .
H1A H 0.8150 0.0498 0.3849 0.033 Uiso 1 1 calc R U . . .
C2A C 0.9299(2) 0.1526(4) 0.3817(3) 0.0291(8) Uani 1 1 d . . . . .
H2A H 0.9727 0.0723 0.3837 0.035 Uiso 1 1 calc R U . . .
N3A N 0.9465(2) 0.2987(4) 0.3776(2) 0.0290(7) Uani 1 1 d . . . . .
H3A H 0.9996 0.3385 0.3760 0.035 Uiso 1 1 calc R U . . .
C4A C 0.8685(2) 0.3798(4) 0.3761(2) 0.0295(9) Uani 1 1 d . . . . .
H4A H 0.8618 0.4875 0.3732 0.035 Uiso 1 1 calc R U . . .
C5A C 0.8042(3) 0.2796(5) 0.3794(3) 0.0318(9) Uani 1 1 d . . . . .
H5A H 0.7427 0.3019 0.3796 0.038 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 C2 1.929(4) 7_756 ?
Co1 C2 1.929(4) . ?
Co1 C3 1.930(3) 7_756 ?
Co1 C3 1.930(3) . ?
Co1 C1 1.934(3) . ?
Co1 C1 1.934(3) 7_756 ?
Co1 K1 5.9378(16) . ?
C1 N1 1.158(4) . ?
N1 K1 2.888(3) 1_545 ?
K1 N2 2.863(3) 4_656 ?
K1 N2 2.863(3) 3_554 ?
K1 N3 2.875(3) 2_656 ?
K1 N3 2.875(3) . ?
K1 N1 2.888(3) 1_565 ?
K1 N1 2.888(3) 2_666 ?
N2 C2 1.159(4) . ?
N2 K1 2.862(3) 3_545 ?
C3 N3 1.157(4) . ?
N1A C2A 1.319(5) . ?
N1A C5A 1.378(5) . ?
N1A H1A 0.8800 . ?
C2A N3A 1.311(5) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.370(5) . ?
N3A H3A 0.8800 . ?
C4A C5A 1.321(5) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?

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
C2 Co1 C2 180.0 7_756 . ?
C2 Co1 C3 87.40(12) 7_756 7_756 ?
C2 Co1 C3 92.61(12) . 7_756 ?
C2 Co1 C3 92.60(12) 7_756 . ?
C2 Co1 C3 87.39(12) . . ?
C3 Co1 C3 180.00(12) 7_756 . ?
C2 Co1 C1 91.64(12) 7_756 . ?
C2 Co1 C1 88.36(12) . . ?
C3 Co1 C1 87.09(14) 7_756 . ?
C3 Co1 C1 92.91(14) . . ?
C2 Co1 C1 88.36(12) 7_756 7_756 ?
C2 Co1 C1 91.64(12) . 7_756 ?
C3 Co1 C1 92.91(14) 7_756 7_756 ?
C3 Co1 C1 87.09(14) . 7_756 ?
C1 Co1 C1 180.0 . 7_756 ?
C2 Co1 K1 96.21(9) 7_756 . ?
C2 Co1 K1 83.79(9) . . ?
C3 Co1 K1 175.83(8) 7_756 . ?
C3 Co1 K1 4.17(8) . . ?
C1 Co1 K1 90.71(9) . . ?
C1 Co1 K1 89.29(9) 7_756 . ?
N1 C1 Co1 177.6(3) . . ?
C1 N1 K1 170.9(2) . 1_545 ?
N2 K1 N2 167.45(14) 4_656 3_554 ?
N2 K1 N3 83.97(8) 4_656 2_656 ?
N2 K1 N3 104.82(9) 3_554 2_656 ?
N2 K1 N3 104.82(9) 4_656 . ?
N2 K1 N3 83.97(8) 3_554 . ?
N3 K1 N3 92.87(12) 2_656 . ?
N2 K1 N1 88.25(8) 4_656 1_565 ?
N2 K1 N1 81.95(9) 3_554 1_565 ?
N3 K1 N1 169.97(9) 2_656 1_565 ?
N3 K1 N1 95.24(8) . 1_565 ?
N2 K1 N1 81.95(9) 4_656 2_666 ?
N2 K1 N1 88.25(8) 3_554 2_666 ?
N3 K1 N1 95.24(8) 2_656 2_666 ?
N3 K1 N1 169.97(9) . 2_666 ?
N1 K1 N1 77.36(11) 1_565 2_666 ?
N2 K1 Co1 101.34(7) 4_656 . ?
N2 K1 Co1 87.96(6) 3_554 . ?
N3 K1 Co1 88.93(6) 2_656 . ?
N3 K1 Co1 5.01(6) . . ?
N1 K1 Co1 98.82(6) 1_565 . ?
N1 K1 Co1 174.97(6) 2_666 . ?
C2 N2 K1 166.5(3) . 3_545 ?
N2 C2 Co1 177.8(3) . . ?
N3 C3 Co1 175.9(3) . . ?
C3 N3 K1 168.9(2) . . ?
C2A N1A C5A 108.5(3) . . ?
C2A N1A H1A 125.8 . . ?
C5A N1A H1A 125.8 . . ?
N3A C2A N1A 108.0(3) . . ?
N3A C2A H2A 126.0 . . ?
N1A C2A H2A 126.0 . . ?
C2A N3A C4A 109.3(3) . . ?
C2A N3A H3A 125.4 . . ?
C4A N3A H3A 125.4 . . ?
C5A C4A N3A 107.0(3) . . ?
C5A C4A H4A 126.5 . . ?
N3A C4A H4A 126.5 . . ?
C4A C5A N1A 107.2(3) . . ?
C4A C5A H5A 126.4 . . ?
N1A C5A H5A 126.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C2A N3A -0.3(4) . . . . ?
N1A C2A N3A C4A 0.2(3) . . . . ?
C2A N3A C4A C5A 0.0(3) . . . . ?
N3A C4A C5A N1A -0.2(4) . . . . ?
C2A N1A C5A C4A 0.3(4) . . . . ?

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
N1A H1A N1 0.88 2.60 3.217(4) 128.3 2_656
N1A H1A N2 0.88 2.51 3.136(5) 128.5 3_544
N3A H3A N3 0.88 2.11 2.980(4) 167.9 5_766

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.108



