# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_azeCr210
_database_code_depnum_ccdc_archive 'CCDC 2153974'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-30 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 H8 N 1+)2, K 1+, C6 Cr N6 3-'
_chemical_formula_sum            'C12 H16 Cr K N8'
_chemical_formula_weight         363.43

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'
Cr Cr 0.3209 0.6236 '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                   12.018(2)
_cell_length_b                   12.018(2)
_cell_length_c                   12.018(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1736(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    2361
_cell_measurement_theta_min      3.3650
_cell_measurement_theta_max      28.6690

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            3179
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         28.715
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             149
_reflns_number_gt                140
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0657P)²+2.2088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         149
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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
Cr1 Cr 0.0000 0.0000 0.0000 0.0190(5) Uani 1 48 d S T P . .
C1 C 0.0131(13) 0.0131(13) 0.1718(5) 0.026(5) Uani 0.25 2 d S T P . .
N1 N 0.0203(8) 0.0203(8) 0.2654(5) 0.048(4) Uani 0.25 2 d S T P . .
K1 K 0.0000 0.0000 0.5000 0.0219(5) Uani 1 48 d S T P . .
N1A N 0.2500 0.1603(8) 0.2500 0.076(3) Uani 0.1666 4 d S T P . .
H2A H 0.2468 0.1241 0.3163 0.091 Uiso 0.0833 1 d R U P . .
C1A C 0.2500 0.1603(8) 0.2500 0.076(3) Uani 0.5 4 d S T P . .
H1A H 0.2468 0.1241 0.3163 0.091 Uiso 0.25 1 d R U 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
Cr1 C1 2.076(6) . ?
Cr1 C1 2.076(6) 105 ?
Cr1 C1 2.076(6) 97 ?
Cr1 C1 2.076(6) 9 ?
Cr1 C1 2.076(6) 101 ?
Cr1 C1 2.076(6) 5 ?
Cr1 C1 2.076(6) 108 ?
Cr1 C1 2.076(6) 4 ?
Cr1 C1 2.076(6) 100 ?
Cr1 C1 2.076(6) 99 ?
Cr1 C1 2.076(6) 3 ?
Cr1 C1 2.076(6) 12 ?
C1 C1 0.31(3) 100 ?
C1 C1 0.31(3) 99 ?
C1 C1 0.45(5) 2 ?
C1 N1 1.132(7) . ?
C1 N1 1.198(9) 100 ?
C1 N1 1.198(9) 99 ?
C1 N1 1.260(14) 2 ?
N1 N1 0.487(18) 100 ?
N1 N1 0.487(18) 99 ?
N1 N1 0.69(3) 2 ?
N1 C1 1.198(9) 99 ?
N1 C1 1.198(9) 100 ?
N1 C1 1.260(14) 2 ?
N1 K1 2.840(6) . ?
K1 N1 2.840(6) 56 ?
K1 N1 2.840(6) 98_556 ?
K1 N1 2.840(6) 2 ?
K1 N1 2.840(6) 130 ?
K1 N1 2.840(6) 34_545 ?
K1 N1 2.840(6) 150 ?
K1 N1 2.840(6) 54_455 ?
K1 N1 2.840(6) 132_545 ?
K1 N1 2.840(6) 100 ?
K1 N1 2.840(6) 36 ?
K1 N1 2.840(6) 131_545 ?
N1A C1A 1.524(13) 58 ?
N1A C1A 1.524(13) 30 ?
N1A N1A 1.524(13) 30 ?
N1A N1A 1.524(13) 58 ?
N1A N1A 1.524(13) 5 ?
N1A C1A 1.524(13) 5 ?
N1A N1A 1.524(13) 9 ?
N1A C1A 1.524(13) 9 ?
N1A H2A 0.9089 . ?
N1A H1A 0.9089 . ?

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 Cr1 C1 99.0(9) . 105 ?
C1 Cr1 C1 180.0 . 97 ?
C1 Cr1 C1 81.0(9) 105 97 ?
C1 Cr1 C1 81.0(9) . 9 ?
C1 Cr1 C1 180.0(9) 105 9 ?
C1 Cr1 C1 99.0(9) 97 9 ?
C1 Cr1 C1 99.0(9) . 101 ?
C1 Cr1 C1 81.0(9) 105 101 ?
C1 Cr1 C1 81.0(9) 97 101 ?
C1 Cr1 C1 99.0(9) 9 101 ?
C1 Cr1 C1 81.0(9) . 5 ?
C1 Cr1 C1 99.0(9) 105 5 ?
C1 Cr1 C1 99.0(9) 97 5 ?
C1 Cr1 C1 81.0(9) 9 5 ?
C1 Cr1 C1 180.0(18) 101 5 ?
C1 Cr1 C1 89.67(7) . 108 ?
C1 Cr1 C1 171.3(9) 105 108 ?
C1 Cr1 C1 90.33(7) 97 108 ?
C1 Cr1 C1 8.7(9) 9 108 ?
C1 Cr1 C1 98.3(8) 101 108 ?
C1 Cr1 C1 81.7(8) 5 108 ?
C1 Cr1 C1 171.3(9) . 4 ?
C1 Cr1 C1 81.7(8) 105 4 ?
C1 Cr1 C1 8.7(9) 97 4 ?
C1 Cr1 C1 98.3(8) 9 4 ?
C1 Cr1 C1 89.67(7) 101 4 ?
C1 Cr1 C1 90.33(7) 5 4 ?
C1 Cr1 C1 89.67(7) 108 4 ?
C1 Cr1 C1 8.7(9) . 100 ?
C1 Cr1 C1 98.3(8) 105 100 ?
C1 Cr1 C1 171.3(9) 97 100 ?
C1 Cr1 C1 81.7(8) 9 100 ?
C1 Cr1 C1 90.33(7) 101 100 ?
C1 Cr1 C1 89.67(7) 5 100 ?
C1 Cr1 C1 90.33(7) 108 100 ?
C1 Cr1 C1 180.0(9) 4 100 ?
C1 Cr1 C1 8.7(9) . 99 ?
C1 Cr1 C1 90.33(7) 105 99 ?
C1 Cr1 C1 171.3(9) 97 99 ?
C1 Cr1 C1 89.67(7) 9 99 ?
C1 Cr1 C1 98.3(8) 101 99 ?
C1 Cr1 C1 81.7(8) 5 99 ?
C1 Cr1 C1 98.3(8) 108 99 ?
C1 Cr1 C1 167.7(12) 4 99 ?
C1 Cr1 C1 12.3(12) 100 99 ?
C1 Cr1 C1 171.3(9) . 3 ?
C1 Cr1 C1 89.67(7) 105 3 ?
C1 Cr1 C1 8.7(9) 97 3 ?
C1 Cr1 C1 90.33(7) 9 3 ?
C1 Cr1 C1 81.7(8) 101 3 ?
C1 Cr1 C1 98.3(8) 5 3 ?
C1 Cr1 C1 81.7(8) 108 3 ?
C1 Cr1 C1 12.3(12) 4 3 ?
C1 Cr1 C1 167.7(12) 100 3 ?
C1 Cr1 C1 180.0(9) 99 3 ?
C1 Cr1 C1 90.33(7) . 12 ?
C1 Cr1 C1 8.7(9) 105 12 ?
C1 Cr1 C1 89.67(7) 97 12 ?
C1 Cr1 C1 171.3(9) 9 12 ?
C1 Cr1 C1 81.7(8) 101 12 ?
C1 Cr1 C1 98.3(8) 5 12 ?
C1 Cr1 C1 180.0(9) 108 12 ?
C1 Cr1 C1 90.33(7) 4 12 ?
C1 Cr1 C1 89.67(7) 100 12 ?
C1 Cr1 C1 81.7(8) 99 12 ?
C1 Cr1 C1 98.3(8) 3 12 ?
C1 C1 C1 90.002(8) 100 99 ?
C1 C1 C1 45.001(17) 100 2 ?
C1 C1 C1 45.001(19) 99 2 ?
C1 C1 N1 94.3(9) 100 . ?
C1 C1 N1 94.3(9) 99 . ?
C1 C1 N1 96.2(13) 2 . ?
C1 C1 N1 70.5(8) 100 100 ?
C1 C1 N1 94.1(9) 99 100 ?
C1 C1 N1 79.3(11) 2 100 ?
N1 C1 N1 23.9(9) . 100 ?
C1 C1 N1 94.1(9) 100 99 ?
C1 C1 N1 70.5(8) 99 99 ?
C1 C1 N1 79.3(11) 2 99 ?
N1 C1 N1 23.9(9) . 99 ?
N1 C1 N1 33.4(12) 100 99 ?
C1 C1 N1 71.5(7) 100 2 ?
C1 C1 N1 71.5(7) 99 2 ?
C1 C1 N1 63.3(10) 2 2 ?
N1 C1 N1 32.9(12) . 2 ?
N1 C1 N1 22.7(8) 100 2 ?
N1 C1 N1 22.7(8) 99 2 ?
C1 C1 Cr1 85.7(4) 100 . ?
C1 C1 Cr1 85.7(4) 99 . ?
C1 C1 Cr1 83.8(6) 2 . ?
N1 C1 Cr1 180(3) . . ?
N1 C1 Cr1 156.1(12) 100 . ?
N1 C1 Cr1 156.1(12) 99 . ?
N1 C1 Cr1 147.1(16) 2 . ?
N1 N1 N1 89.993(3) 100 99 ?
N1 N1 N1 44.997(6) 100 2 ?
N1 N1 N1 44.997(6) 99 2 ?
N1 N1 C1 85.6(9) 100 . ?
N1 N1 C1 85.6(9) 99 . ?
N1 N1 C1 83.8(13) 2 . ?
N1 N1 C1 85.9(9) 100 99 ?
N1 N1 C1 70.5(8) 99 99 ?
N1 N1 C1 73.3(6) 2 99 ?
C1 N1 C1 15.2(15) . 99 ?
N1 N1 C1 70.5(8) 100 100 ?
N1 N1 C1 85.9(9) 99 100 ?
N1 N1 C1 73.3(6) 2 100 ?
C1 N1 C1 15.2(15) . 100 ?
C1 N1 C1 21(2) 99 100 ?
N1 N1 C1 71.5(7) 100 2 ?
N1 N1 C1 71.5(7) 99 2 ?
N1 N1 C1 63.3(10) 2 2 ?
C1 N1 C1 21(2) . 2 ?
C1 N1 C1 14.4(14) 99 2 ?
C1 N1 C1 14.4(14) 100 2 ?
N1 N1 K1 85.09(18) 100 . ?
N1 N1 K1 85.09(18) 99 . ?
N1 N1 K1 83.0(3) 2 . ?
C1 N1 K1 166.9(15) . . ?
C1 N1 K1 153.9(9) 99 . ?
C1 N1 K1 153.9(9) 100 . ?
C1 N1 K1 146.3(12) 2 . ?
N1 K1 N1 79.8(4) 56 . ?
N1 K1 N1 89.58(3) 56 98_556 ?
N1 K1 N1 166.1(5) . 98_556 ?
N1 K1 N1 90.42(3) 56 2 ?
N1 K1 N1 13.9(5) . 2 ?
N1 K1 N1 180.0 98_556 2 ?
N1 K1 N1 80.6(3) 56 130 ?
N1 K1 N1 89.58(3) . 130 ?
N1 K1 N1 79.8(4) 98_556 130 ?
N1 K1 N1 100.2(4) 2 130 ?
N1 K1 N1 99.4(3) 56 34_545 ?
N1 K1 N1 90.42(3) . 34_545 ?
N1 K1 N1 100.2(4) 98_556 34_545 ?
N1 K1 N1 79.8(4) 2 34_545 ?
N1 K1 N1 180.0 130 34_545 ?
N1 K1 N1 9.8(4) 56 150 ?
N1 K1 N1 89.58(3) . 150 ?
N1 K1 N1 79.8(4) 98_556 150 ?
N1 K1 N1 100.2(4) 2 150 ?
N1 K1 N1 79.8(4) 130 150 ?
N1 K1 N1 100.2(4) 34_545 150 ?
N1 K1 N1 170.2(4) 56 54_455 ?
N1 K1 N1 90.42(3) . 54_455 ?
N1 K1 N1 100.2(4) 98_556 54_455 ?
N1 K1 N1 79.8(4) 2 54_455 ?
N1 K1 N1 100.2(4) 130 54_455 ?
N1 K1 N1 79.8(4) 34_545 54_455 ?
N1 K1 N1 180.0 150 54_455 ?
N1 K1 N1 89.58(3) 56 132_545 ?
N1 K1 N1 89.58(3) . 132_545 ?
N1 K1 N1 99.4(3) 98_556 132_545 ?
N1 K1 N1 80.6(3) 2 132_545 ?
N1 K1 N1 170.2(4) 130 132_545 ?
N1 K1 N1 9.8(4) 34_545 132_545 ?
N1 K1 N1 90.42(3) 150 132_545 ?
N1 K1 N1 89.58(3) 54_455 132_545 ?
N1 K1 N1 89.58(3) 56 100 ?
N1 K1 N1 9.8(4) . 100 ?
N1 K1 N1 170.2(4) 98_556 100 ?
N1 K1 N1 9.8(4) 2 100 ?
N1 K1 N1 90.42(3) 130 100 ?
N1 K1 N1 89.58(3) 34_545 100 ?
N1 K1 N1 99.4(3) 150 100 ?
N1 K1 N1 80.6(3) 54_455 100 ?
N1 K1 N1 90.42(3) 132_545 100 ?
N1 K1 N1 90.42(3) 56 36 ?
N1 K1 N1 90.42(3) . 36 ?
N1 K1 N1 80.6(3) 98_556 36 ?
N1 K1 N1 99.4(3) 2 36 ?
N1 K1 N1 9.8(4) 130 36 ?
N1 K1 N1 170.2(4) 34_545 36 ?
N1 K1 N1 89.58(3) 150 36 ?
N1 K1 N1 90.42(3) 54_455 36 ?
N1 K1 N1 180.0 132_545 36 ?
N1 K1 N1 89.58(3) 100 36 ?
N1 K1 N1 100.2(4) 56 131_545 ?
N1 K1 N1 100.2(4) . 131_545 ?
N1 K1 N1 90.42(3) 98_556 131_545 ?
N1 K1 N1 89.58(3) 2 131_545 ?
N1 K1 N1 170.2(4) 130 131_545 ?
N1 K1 N1 9.8(4) 34_545 131_545 ?
N1 K1 N1 99.4(3) 150 131_545 ?
N1 K1 N1 80.6(3) 54_455 131_545 ?
N1 K1 N1 13.9(5) 132_545 131_545 ?
N1 K1 N1 99.4(3) 100 131_545 ?
N1 K1 N1 166.1(5) 36 131_545 ?
C1A N1A C1A 59.999(1) 58 30 ?
C1A N1A N1A 60.0 58 30 ?
C1A N1A N1A 0.0 30 30 ?
C1A N1A N1A 0.0 58 58 ?
C1A N1A N1A 60.0 30 58 ?
N1A N1A N1A 59.999(1) 30 58 ?
C1A N1A N1A 60.0 58 5 ?
C1A N1A N1A 90.0 30 5 ?
N1A N1A N1A 89.998(1) 30 5 ?
N1A N1A N1A 59.999(1) 58 5 ?
C1A N1A C1A 59.999(1) 58 5 ?
C1A N1A C1A 89.998(1) 30 5 ?
N1A N1A C1A 89.998(1) 30 5 ?
N1A N1A C1A 59.999(1) 58 5 ?
N1A N1A C1A 0.0(5) 5 5 ?
C1A N1A N1A 90.0 58 9 ?
C1A N1A N1A 60.0 30 9 ?
N1A N1A N1A 60.0 30 9 ?
N1A N1A N1A 90.0 58 9 ?
N1A N1A N1A 60.0 5 9 ?
C1A N1A N1A 60.0 5 9 ?
C1A N1A C1A 90.0 58 9 ?
C1A N1A C1A 60.0 30 9 ?
N1A N1A C1A 60.0 30 9 ?
N1A N1A C1A 90.0 58 9 ?
N1A N1A C1A 60.0 5 9 ?
C1A N1A C1A 60.0 5 9 ?
N1A N1A C1A 0.0(5) 9 9 ?
C1A N1A H2A 111.6 58 . ?
C1A N1A H2A 73.6 30 . ?
N1A N1A H2A 73.6 30 . ?
N1A N1A H2A 111.6 58 . ?
N1A N1A H2A 163.5 5 . ?
C1A N1A H2A 163.5 5 . ?
N1A N1A H2A 108.0 9 . ?
C1A N1A H2A 108.0 9 . ?
C1A N1A H1A 111.6 58 . ?
C1A N1A H1A 73.6 30 . ?
N1A N1A H1A 73.6 30 . ?
N1A N1A H1A 111.6 58 . ?
N1A N1A H1A 163.5 5 . ?
C1A N1A H1A 163.5 5 . ?
N1A N1A H1A 108.0 9 . ?
C1A N1A H1A 108.0 9 . ?
H2A N1A H1A 0.0 . . ?

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 0.91 2.33 3.239(14) 176.0 56

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_azeCr120tw
_database_code_depnum_ccdc_archive 'CCDC 2153975'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-30 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 H8 N 1+)2, K 1+, C6 Cr N6 3-'
_chemical_formula_sum            'C12 H16 Cr K N8'
_chemical_formula_weight         363.43

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.120(3)
_cell_length_b                   8.627(3)
_cell_length_c                   14.871(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.70(2)
_cell_angle_gamma                90
_cell_volume                     1694(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3551
_cell_measurement_theta_min      3.3770
_cell_measurement_theta_max      35.9210

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.929
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'KUMA KM4 with Sapphire CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            3114
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.916
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.497
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3114
_reflns_number_gt                2192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 3-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²+2.2429P] 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         3114
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.2215
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Cr1 Cr 0.5000 0.0000 0.5000 0.0164(4) Uani 1 2 d S . P . .
Cr2 Cr 0.0000 0.5000 0.5000 0.0168(4) Uani 1 2 d S . P . .
K1 K 0.25081(12) 0.49875(11) 0.24337(9) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.4290(4) 0.1621(7) 0.3934(4) 0.0238(13) Uani 1 1 d . . . . .
N1 N 0.3924(4) 0.2552(6) 0.3363(4) 0.0312(13) Uani 1 1 d . . . . .
C2 C 0.4318(5) -0.1837(7) 0.4094(4) 0.0237(13) Uani 1 1 d . . . . .
N2 N 0.3999(4) -0.2879(6) 0.3587(4) 0.0315(13) Uani 1 1 d . . . . .
C3 C 0.3800(6) 0.0127(6) 0.5504(5) 0.0256(15) Uani 1 1 d . . . . .
N3 N 0.3154(5) 0.0228(6) 0.5789(4) 0.0318(14) Uani 1 1 d . . . . .
C4 C 0.1147(5) 0.3640(7) 0.5904(4) 0.0265(14) Uani 1 1 d . . . . .
N4 N 0.1780(4) 0.2820(6) 0.6386(4) 0.0347(13) Uani 1 1 d . . . . .
C5 C 0.0681(4) 0.7041(7) 0.5657(4) 0.0249(13) Uani 1 1 d . . . . .
N5 N 0.0978(4) 0.8236(6) 0.5992(4) 0.0356(14) Uani 1 1 d . . . . .
C6 C 0.0757(6) 0.5061(6) 0.4018(5) 0.0246(16) Uani 1 1 d . . . . .
N6 N 0.1157(6) 0.5056(6) 0.3467(6) 0.0382(17) Uani 1 1 d . . . . .
N1A N 0.3834(4) 0.3727(7) 0.6395(4) 0.0308(13) Uani 1 1 d . . . . .
H1A1 H 0.4433 0.3213 0.6544 0.037 Uiso 1 1 calc R U . . .
H1A2 H 0.3375 0.3149 0.6550 0.037 Uiso 1 1 calc R U . . .
C2A C 0.3440(5) 0.4334(8) 0.5390(5) 0.0345(16) Uani 1 1 d . . . . .
H2A1 H 0.2774 0.3899 0.4993 0.041 Uiso 1 1 calc R U . . .
H2A2 H 0.3930 0.4254 0.5053 0.041 Uiso 1 1 calc R U . . .
C3A C 0.3377(6) 0.5960(8) 0.5785(5) 0.0352(16) Uani 1 1 d . . . . .
H3A1 H 0.3751 0.6762 0.5570 0.042 Uiso 1 1 calc R U . . .
H3A2 H 0.2679 0.6303 0.5686 0.042 Uiso 1 1 calc R U . . .
C4A C 0.3945(6) 0.5345(9) 0.6786(5) 0.0351(17) Uani 1 1 d . . . . .
H4A1 H 0.4656 0.5703 0.7059 0.042 Uiso 1 1 calc R U . . .
H4A2 H 0.3590 0.5522 0.7244 0.042 Uiso 1 1 calc R U . . .
N1B N 0.1150(4) 0.0515(7) 0.4263(4) 0.0327(13) Uani 1 1 d . . . . .
H1B1 H 0.1650 0.0589 0.4849 0.039 Uiso 1 1 calc R U . . .
H1B2 H 0.0556 0.0899 0.4277 0.039 Uiso 1 1 calc R U . . .
C2B C 0.1440(6) 0.1129(8) 0.3450(5) 0.0398(18) Uani 1 1 d . . . . .
H2B1 H 0.2077 0.1733 0.3666 0.048 Uiso 1 1 calc R U . . .
H2B2 H 0.0891 0.1715 0.2966 0.048 Uiso 1 1 calc R U . . .
C3B C 0.1562(6) -0.0499(9) 0.3144(5) 0.0389(17) Uani 1 1 d . . . . .
H3B1 H 0.1175 -0.0714 0.2458 0.047 Uiso 1 1 calc R U . . .
H3B2 H 0.2276 -0.0833 0.3322 0.047 Uiso 1 1 calc R U . . .
C4B C 0.1059(7) -0.1062(9) 0.3813(5) 0.0449(19) Uani 1 1 d . . . . .
H4B1 H 0.1449 -0.1872 0.4263 0.054 Uiso 1 1 calc R U . . .
H4B2 H 0.0350 -0.1397 0.3481 0.054 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
Cr1 C2 2.082(6) 3_656 ?
Cr1 C2 2.082(6) . ?
Cr1 C3 2.084(8) 3_656 ?
Cr1 C3 2.085(8) . ?
Cr1 C1 2.085(6) . ?
Cr1 C1 2.085(6) 3_656 ?
Cr2 C4 2.066(6) 3_566 ?
Cr2 C4 2.066(6) . ?
Cr2 C5 2.077(6) . ?
Cr2 C5 2.077(6) 3_566 ?
Cr2 C6 2.093(8) . ?
Cr2 C6 2.093(8) 3_566 ?
K1 N6 2.841(8) . ?
K1 N2 2.865(6) 1_565 ?
K1 N4 2.867(5) 4_565 ?
K1 N5 2.888(6) 4_575 ?
K1 N1 2.892(6) . ?
K1 N3 2.903(7) 4_565 ?
C1 N1 1.151(8) . ?
C2 N2 1.158(8) . ?
N2 K1 2.865(6) 1_545 ?
C3 N3 1.135(10) . ?
N3 K1 2.903(7) 4_566 ?
C4 N4 1.166(7) . ?
N4 K1 2.867(5) 4_566 ?
C5 N5 1.157(8) . ?
N5 K1 2.888(6) 4_576 ?
C6 N6 1.149(10) . ?
N1A C2A 1.494(8) . ?
N1A C4A 1.499(8) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
C2A C3A 1.536(10) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.515(10) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
N1B C4B 1.501(10) . ?
N1B C2B 1.502(9) . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
C2B C3B 1.506(10) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.493(10) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?

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 Cr1 C2 180.0(2) 3_656 . ?
C2 Cr1 C3 91.4(2) 3_656 3_656 ?
C2 Cr1 C3 88.6(2) . 3_656 ?
C2 Cr1 C3 88.6(2) 3_656 . ?
C2 Cr1 C3 91.4(2) . . ?
C3 Cr1 C3 180.0(3) 3_656 . ?
C2 Cr1 C1 88.3(2) 3_656 . ?
C2 Cr1 C1 91.7(2) . . ?
C3 Cr1 C1 89.7(3) 3_656 . ?
C3 Cr1 C1 90.3(3) . . ?
C2 Cr1 C1 91.7(2) 3_656 3_656 ?
C2 Cr1 C1 88.3(2) . 3_656 ?
C3 Cr1 C1 90.3(3) 3_656 3_656 ?
C3 Cr1 C1 89.7(3) . 3_656 ?
C1 Cr1 C1 180.0 . 3_656 ?
C4 Cr2 C4 180.0(3) 3_566 . ?
C4 Cr2 C5 87.2(2) 3_566 . ?
C4 Cr2 C5 92.8(2) . . ?
C4 Cr2 C5 92.8(2) 3_566 3_566 ?
C4 Cr2 C5 87.2(2) . 3_566 ?
C5 Cr2 C5 180.0(3) . 3_566 ?
C4 Cr2 C6 90.5(3) 3_566 . ?
C4 Cr2 C6 89.5(3) . . ?
C5 Cr2 C6 92.3(2) . . ?
C5 Cr2 C6 87.7(2) 3_566 . ?
C4 Cr2 C6 89.5(3) 3_566 3_566 ?
C4 Cr2 C6 90.5(3) . 3_566 ?
C5 Cr2 C6 87.7(2) . 3_566 ?
C5 Cr2 C6 92.3(2) 3_566 3_566 ?
C6 Cr2 C6 180.0(3) . 3_566 ?
N6 K1 N2 98.89(18) . 1_565 ?
N6 K1 N4 97.52(16) . 4_565 ?
N2 K1 N4 156.16(17) 1_565 4_565 ?
N6 K1 N5 85.49(19) . 4_575 ?
N2 K1 N5 107.58(16) 1_565 4_575 ?
N4 K1 N5 90.82(15) 4_565 4_575 ?
N6 K1 N1 103.84(17) . . ?
N2 K1 N1 86.75(17) 1_565 . ?
N4 K1 N1 72.58(16) 4_565 . ?
N5 K1 N1 161.72(15) 4_575 . ?
N6 K1 N3 158.1(2) . 4_565 ?
N2 K1 N3 99.35(17) 1_565 4_565 ?
N4 K1 N3 69.34(15) 4_565 4_565 ?
N5 K1 N3 77.52(16) 4_575 4_565 ?
N1 K1 N3 89.21(16) . 4_565 ?
N1 C1 Cr1 177.6(5) . . ?
C1 N1 K1 156.1(5) . . ?
N2 C2 Cr1 175.7(6) . . ?
C2 N2 K1 157.5(5) . 1_545 ?
N3 C3 Cr1 178.4(5) . . ?
C3 N3 K1 147.3(5) . 4_566 ?
N4 C4 Cr2 177.0(5) . . ?
C4 N4 K1 153.7(5) . 4_566 ?
N5 C5 Cr2 174.0(5) . . ?
C5 N5 K1 148.7(5) . 4_576 ?
N6 C6 Cr2 177.9(5) . . ?
C6 N6 K1 168.4(7) . . ?
C2A N1A C4A 90.7(5) . . ?
C2A N1A H1A1 113.5 . . ?
C4A N1A H1A1 113.5 . . ?
C2A N1A H1A2 113.5 . . ?
C4A N1A H1A2 113.5 . . ?
H1A1 N1A H1A2 110.8 . . ?
N1A C2A C3A 89.3(5) . . ?
N1A C2A H2A1 113.8 . . ?
C3A C2A H2A1 113.8 . . ?
N1A C2A H2A2 113.8 . . ?
C3A C2A H2A2 113.8 . . ?
H2A1 C2A H2A2 111.0 . . ?
C4A C3A C2A 88.5(5) . . ?
C4A C3A H3A1 113.9 . . ?
C2A C3A H3A1 113.9 . . ?
C4A C3A H3A2 113.9 . . ?
C2A C3A H3A2 113.9 . . ?
H3A1 C3A H3A2 111.1 . . ?
N1A C4A C3A 89.9(5) . . ?
N1A C4A H4A1 113.7 . . ?
C3A C4A H4A1 113.7 . . ?
N1A C4A H4A2 113.7 . . ?
C3A C4A H4A2 113.7 . . ?
H4A1 C4A H4A2 110.9 . . ?
C4B N1B C2B 88.1(5) . . ?
C4B N1B H1B1 114.0 . . ?
C2B N1B H1B1 114.0 . . ?
C4B N1B H1B2 114.0 . . ?
C2B N1B H1B2 114.0 . . ?
H1B1 N1B H1B2 111.2 . . ?
N1B C2B C3B 90.4(5) . . ?
N1B C2B H2B1 113.6 . . ?
C3B C2B H2B1 113.6 . . ?
N1B C2B H2B2 113.6 . . ?
C3B C2B H2B2 113.6 . . ?
H2B1 C2B H2B2 110.8 . . ?
C4B C3B C2B 88.2(5) . . ?
C4B C3B H3B1 113.9 . . ?
C2B C3B H3B1 113.9 . . ?
C4B C3B H3B2 113.9 . . ?
C2B C3B H3B2 113.9 . . ?
H3B1 C3B H3B2 111.1 . . ?
C3B C4B N1B 90.9(5) . . ?
C3B C4B H4B1 113.5 . . ?
N1B C4B H4B1 113.5 . . ?
C3B C4B H4B2 113.5 . . ?
N1B C4B H4B2 113.5 . . ?
H4B1 C4B H4B2 110.8 . . ?

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 H1A1 N2 0.91 2.31 3.138(8) 151.3 3_656
N1A H1A2 N1 0.91 2.60 3.088(8) 114.4 4_566
N1A H1A2 N4 0.91 2.20 3.000(8) 146.8 .
N1B H1B1 N3 0.91 2.11 2.946(8) 151.9 .
N1B H1B2 N5 0.91 2.19 3.087(8) 168.8 3_566

_refine_diff_density_max         1.682
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.181

####################################################################### 
# 
# 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_azeFe240t
_database_code_depnum_ccdc_archive 'CCDC 2153976'
loop_
_audit_author_name
_audit_author_address
'Marcin Moskwa'
;Faculty of Chemistry, University of Wroclaw 
Poland
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-30 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 H8 N 1+)2, K 1+, C6 Fe N6 3-'
_chemical_formula_sum            'C12 H16 Fe K N8'
_chemical_formula_weight         367.28

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

_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                   11.843(2)
_cell_length_b                   11.843(2)
_cell_length_c                   11.843(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1661(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    884
_cell_measurement_theta_min      4.8560
_cell_measurement_theta_max      28.8820

_exptl_crystal_description       cube
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.167
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            1197
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.441
_diffrn_reflns_theta_max         28.936
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             143
_reflns_number_gt                139
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0744P)²+0.3380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         143
_refine_ls_number_parameters     19
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.216
_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 0.0000 0.0000 0.0000 0.0157(5) Uani 1 48 d S T P . .
C1 C 0.0116(8) 0.0116(8) 0.1631(4) 0.020(2) Uani 0.25 2 d S TU P . .
N1 N 0.016(3) 0.016(3) 0.2591(4) 0.054(12) Uani 0.25 2 d S T P . .
K1 K 0.0000 0.0000 0.5000 0.0200(5) Uani 1 48 d S T P . .
N1A N 0.2500 0.1601(8) 0.2500 0.068(3) Uani 0.1666 4 d S T P . .
H2A H 0.2468 0.1250 0.3163 0.081 Uiso 0.0833 1 d R U P . .
C1A C 0.2500 0.1601(8) 0.2500 0.068(3) Uani 0.5 4 d S T P . .
H1A H 0.2468 0.1250 0.3163 0.081 Uiso 0.25 1 d R U 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 C1 1.941(5) 105 ?
Fe1 C1 1.941(5) 9 ?
Fe1 C1 1.941(5) 97 ?
Fe1 C1 1.941(5) 101 ?
Fe1 C1 1.941(5) 5 ?
Fe1 C1 1.941(5) 3 ?
Fe1 C1 1.941(5) 99 ?
Fe1 C1 1.941(5) 4 ?
Fe1 C1 1.941(5) 100 ?
Fe1 C1 1.941(5) 108 ?
Fe1 C1 1.941(5) 12 ?
Fe1 C1 1.941(5) 107 ?
C1 C1 0.274(19) 100 ?
C1 C1 0.274(19) 99 ?
C1 C1 0.39(3) 2 ?
C1 N1 1.139(6) . ?
C1 N1 1.184(12) 100 ?
C1 N1 1.184(12) 99 ?
C1 N1 1.227(19) 2 ?
N1 N1 0.38(7) 100 ?
N1 N1 0.38(7) 99 ?
N1 N1 0.54(9) 2 ?
N1 C1 1.184(12) 99 ?
N1 C1 1.184(12) 100 ?
N1 C1 1.227(19) 2 ?
N1 K1 2.866(6) . ?
K1 N1 2.866(6) 56 ?
K1 N1 2.866(6) 149 ?
K1 N1 2.866(6) 150 ?
K1 N1 2.866(6) 54_455 ?
K1 N1 2.866(6) 2 ?
K1 N1 2.866(6) 98_556 ?
K1 N1 2.866(6) 130 ?
K1 N1 2.866(6) 34_545 ?
K1 N1 2.866(6) 152_455 ?
K1 N1 2.866(6) 132_545 ?
K1 N1 2.866(6) 36 ?
N1A C1A 1.505(14) 58 ?
N1A C1A 1.505(14) 30 ?
N1A N1A 1.505(14) 30 ?
N1A N1A 1.505(14) 58 ?
N1A N1A 1.505(14) 5 ?
N1A C1A 1.505(14) 5 ?
N1A N1A 1.505(14) 9 ?
N1A C1A 1.505(14) 9 ?
N1A H2A 0.8896 . ?
N1A H1A 0.8896 . ?

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 Fe1 C1 180.0(5) 105 9 ?
C1 Fe1 C1 81.7(6) 105 97 ?
C1 Fe1 C1 98.3(6) 9 97 ?
C1 Fe1 C1 81.7(6) 105 101 ?
C1 Fe1 C1 98.3(6) 9 101 ?
C1 Fe1 C1 81.7(6) 97 101 ?
C1 Fe1 C1 98.3(6) 105 5 ?
C1 Fe1 C1 81.7(6) 9 5 ?
C1 Fe1 C1 98.3(6) 97 5 ?
C1 Fe1 C1 180.00(3) 101 5 ?
C1 Fe1 C1 89.72(4) 105 3 ?
C1 Fe1 C1 90.28(4) 9 3 ?
C1 Fe1 C1 8.1(5) 97 3 ?
C1 Fe1 C1 82.2(5) 101 3 ?
C1 Fe1 C1 97.8(5) 5 3 ?
C1 Fe1 C1 90.28(4) 105 99 ?
C1 Fe1 C1 89.72(4) 9 99 ?
C1 Fe1 C1 171.9(5) 97 99 ?
C1 Fe1 C1 97.8(5) 101 99 ?
C1 Fe1 C1 82.2(5) 5 99 ?
C1 Fe1 C1 180.00(3) 3 99 ?
C1 Fe1 C1 82.2(5) 105 4 ?
C1 Fe1 C1 97.8(5) 9 4 ?
C1 Fe1 C1 8.1(5) 97 4 ?
C1 Fe1 C1 89.72(4) 101 4 ?
C1 Fe1 C1 90.28(4) 5 4 ?
C1 Fe1 C1 11.4(8) 3 4 ?
C1 Fe1 C1 168.6(8) 99 4 ?
C1 Fe1 C1 97.8(5) 105 100 ?
C1 Fe1 C1 82.2(5) 9 100 ?
C1 Fe1 C1 171.9(5) 97 100 ?
C1 Fe1 C1 90.28(4) 101 100 ?
C1 Fe1 C1 89.72(4) 5 100 ?
C1 Fe1 C1 168.6(8) 3 100 ?
C1 Fe1 C1 11.4(8) 99 100 ?
C1 Fe1 C1 180.00(3) 4 100 ?
C1 Fe1 C1 171.9(5) 105 108 ?
C1 Fe1 C1 8.1(5) 9 108 ?
C1 Fe1 C1 90.28(4) 97 108 ?
C1 Fe1 C1 97.8(5) 101 108 ?
C1 Fe1 C1 82.2(5) 5 108 ?
C1 Fe1 C1 82.2(5) 3 108 ?
C1 Fe1 C1 97.8(5) 99 108 ?
C1 Fe1 C1 89.72(4) 4 108 ?
C1 Fe1 C1 90.28(4) 100 108 ?
C1 Fe1 C1 8.1(5) 105 12 ?
C1 Fe1 C1 171.9(5) 9 12 ?
C1 Fe1 C1 89.72(4) 97 12 ?
C1 Fe1 C1 82.2(5) 101 12 ?
C1 Fe1 C1 97.8(5) 5 12 ?
C1 Fe1 C1 97.8(5) 3 12 ?
C1 Fe1 C1 82.2(5) 99 12 ?
C1 Fe1 C1 90.28(4) 4 12 ?
C1 Fe1 C1 89.72(4) 100 12 ?
C1 Fe1 C1 180.00(3) 108 12 ?
C1 Fe1 C1 171.9(5) 105 107 ?
C1 Fe1 C1 8.1(5) 9 107 ?
C1 Fe1 C1 97.8(5) 97 107 ?
C1 Fe1 C1 90.28(4) 101 107 ?
C1 Fe1 C1 89.72(4) 5 107 ?
C1 Fe1 C1 89.72(4) 3 107 ?
C1 Fe1 C1 90.28(4) 99 107 ?
C1 Fe1 C1 98.3(6) 4 107 ?
C1 Fe1 C1 81.7(6) 100 107 ?
C1 Fe1 C1 11.4(8) 108 107 ?
C1 Fe1 C1 168.6(8) 12 107 ?
C1 C1 C1 90.005(8) 100 99 ?
C1 C1 C1 45.002(14) 100 2 ?
C1 C1 C1 45.002(14) 99 2 ?
C1 C1 N1 92.7(18) 100 . ?
C1 C1 N1 92.7(18) 99 . ?
C1 C1 N1 94(2) 2 . ?
C1 C1 N1 74.0(16) 100 100 ?
C1 C1 N1 92.6(17) 99 100 ?
C1 C1 N1 80.6(6) 2 100 ?
N1 C1 N1 19(3) . 100 ?
C1 C1 N1 92.6(17) 100 99 ?
C1 C1 N1 74.0(16) 99 99 ?
C1 C1 N1 80.6(6) 2 99 ?
N1 C1 N1 19(3) . 99 ?
N1 C1 N1 26(4) 100 99 ?
C1 C1 N1 74.6(14) 100 2 ?
C1 C1 N1 74.6(14) 99 2 ?
C1 C1 N1 68(2) 2 2 ?
N1 C1 N1 26(4) . 2 ?
N1 C1 N1 18(3) 100 2 ?
N1 C1 N1 18(3) 99 2 ?
C1 C1 Fe1 86.0(3) 100 . ?
C1 C1 Fe1 86.0(3) 99 . ?
C1 C1 Fe1 84.3(4) 2 . ?
N1 C1 Fe1 178(3) . . ?
N1 C1 Fe1 159.9(16) 100 . ?
N1 C1 Fe1 159.9(16) 99 . ?
N1 C1 Fe1 152(2) 2 . ?
N1 N1 N1 89.99(3) 100 99 ?
N1 N1 N1 45.00(2) 100 2 ?
N1 N1 N1 45.00(2) 99 2 ?
N1 N1 C1 87.3(18) 100 . ?
N1 N1 C1 87.3(18) 99 . ?
N1 N1 C1 86(2) 2 . ?
N1 N1 C1 87.4(17) 100 99 ?
N1 N1 C1 74.0(16) 99 99 ?
N1 N1 C1 77(2) 2 99 ?
C1 N1 C1 13.3(9) . 99 ?
N1 N1 C1 74.0(16) 100 100 ?
N1 N1 C1 87.4(17) 99 100 ?
N1 N1 C1 77(2) 2 100 ?
C1 N1 C1 13.3(9) . 100 ?
C1 N1 C1 18.8(13) 99 100 ?
N1 N1 C1 74.6(15) 100 2 ?
N1 N1 C1 74.6(14) 99 2 ?
N1 N1 C1 68(2) 2 2 ?
C1 N1 C1 18.3(13) . 2 ?
C1 N1 C1 12.9(9) 99 2 ?
C1 N1 C1 12.9(9) 100 2 ?
N1 N1 K1 86.2(7) 100 . ?
N1 N1 K1 86.2(7) 99 . ?
N1 N1 K1 84.6(9) 2 . ?
C1 N1 K1 171(3) . . ?
C1 N1 K1 159(3) 99 . ?
C1 N1 K1 159(3) 100 . ?
C1 N1 K1 153(3) 2 . ?
N1 K1 N1 82.2(14) 56 . ?
N1 K1 N1 7.6(13) 56 149 ?
N1 K1 N1 82.7(12) . 149 ?
N1 K1 N1 7.6(13) 56 150 ?
N1 K1 N1 89.75(9) . 150 ?
N1 K1 N1 10.7(19) 149 150 ?
N1 K1 N1 172.4(13) 56 54_455 ?
N1 K1 N1 90.25(9) . 54_455 ?
N1 K1 N1 169.3(19) 149 54_455 ?
N1 K1 N1 180.0(13) 150 54_455 ?
N1 K1 N1 90.25(9) 56 2 ?
N1 K1 N1 10.7(19) . 2 ?
N1 K1 N1 89.75(9) 149 2 ?
N1 K1 N1 97.8(14) 150 2 ?
N1 K1 N1 82.2(14) 54_455 2 ?
N1 K1 N1 89.75(9) 56 98_556 ?
N1 K1 N1 169.3(19) . 98_556 ?
N1 K1 N1 90.25(9) 149 98_556 ?
N1 K1 N1 82.2(14) 150 98_556 ?
N1 K1 N1 97.8(14) 54_455 98_556 ?
N1 K1 N1 180.0 2 98_556 ?
N1 K1 N1 82.7(12) 56 130 ?
N1 K1 N1 89.75(9) . 130 ?
N1 K1 N1 90.25(9) 149 130 ?
N1 K1 N1 82.2(14) 150 130 ?
N1 K1 N1 97.8(14) 54_455 130 ?
N1 K1 N1 97.8(14) 2 130 ?
N1 K1 N1 82.2(14) 98_556 130 ?
N1 K1 N1 97.3(12) 56 34_545 ?
N1 K1 N1 90.25(9) . 34_545 ?
N1 K1 N1 89.75(9) 149 34_545 ?
N1 K1 N1 97.8(14) 150 34_545 ?
N1 K1 N1 82.2(14) 54_455 34_545 ?
N1 K1 N1 82.2(14) 2 34_545 ?
N1 K1 N1 97.8(14) 98_556 34_545 ?
N1 K1 N1 180.0(13) 130 34_545 ?
N1 K1 N1 180.0 56 152_455 ?
N1 K1 N1 97.8(14) . 152_455 ?
N1 K1 N1 172.4(13) 149 152_455 ?
N1 K1 N1 172.4(13) 150 152_455 ?
N1 K1 N1 7.6(13) 54_455 152_455 ?
N1 K1 N1 89.75(9) 2 152_455 ?
N1 K1 N1 90.25(9) 98_556 152_455 ?
N1 K1 N1 97.3(12) 130 152_455 ?
N1 K1 N1 82.7(12) 34_545 152_455 ?
N1 K1 N1 89.75(9) 56 132_545 ?
N1 K1 N1 89.75(9) . 132_545 ?
N1 K1 N1 82.2(14) 149 132_545 ?
N1 K1 N1 90.25(9) 150 132_545 ?
N1 K1 N1 89.75(9) 54_455 132_545 ?
N1 K1 N1 82.7(12) 2 132_545 ?
N1 K1 N1 97.3(12) 98_556 132_545 ?
N1 K1 N1 172.4(13) 130 132_545 ?
N1 K1 N1 7.6(13) 34_545 132_545 ?
N1 K1 N1 90.25(9) 152_455 132_545 ?
N1 K1 N1 90.25(9) 56 36 ?
N1 K1 N1 90.25(9) . 36 ?
N1 K1 N1 97.8(14) 149 36 ?
N1 K1 N1 89.75(9) 150 36 ?
N1 K1 N1 90.25(9) 54_455 36 ?
N1 K1 N1 97.3(12) 2 36 ?
N1 K1 N1 82.7(12) 98_556 36 ?
N1 K1 N1 7.6(13) 130 36 ?
N1 K1 N1 172.4(13) 34_545 36 ?
N1 K1 N1 89.75(9) 152_455 36 ?
N1 K1 N1 180.0(13) 132_545 36 ?
C1A N1A C1A 59.999(1) 58 30 ?
C1A N1A N1A 60.0 58 30 ?
C1A N1A N1A 0.0 30 30 ?
C1A N1A N1A 0.0 58 58 ?
C1A N1A N1A 60.0 30 58 ?
N1A N1A N1A 59.999(1) 30 58 ?
C1A N1A N1A 60.0 58 5 ?
C1A N1A N1A 90.0 30 5 ?
N1A N1A N1A 89.999(1) 30 5 ?
N1A N1A N1A 59.999(1) 58 5 ?
C1A N1A C1A 59.999(1) 58 5 ?
C1A N1A C1A 89.999(1) 30 5 ?
N1A N1A C1A 89.999(1) 30 5 ?
N1A N1A C1A 59.999(1) 58 5 ?
N1A N1A C1A 0.0(5) 5 5 ?
C1A N1A N1A 90.0 58 9 ?
C1A N1A N1A 60.0 30 9 ?
N1A N1A N1A 60.0 30 9 ?
N1A N1A N1A 90.0 58 9 ?
N1A N1A N1A 60.0 5 9 ?
C1A N1A N1A 60.0 5 9 ?
C1A N1A C1A 90.0 58 9 ?
C1A N1A C1A 60.0 30 9 ?
N1A N1A C1A 60.0 30 9 ?
N1A N1A C1A 90.0 58 9 ?
N1A N1A C1A 60.0 5 9 ?
C1A N1A C1A 60.0 5 9 ?
N1A N1A C1A 0.0(5) 9 9 ?
C1A N1A H2A 111.2 58 . ?
C1A N1A H2A 72.9 30 . ?
N1A N1A H2A 72.9 30 . ?
N1A N1A H2A 111.2 58 . ?
N1A N1A H2A 162.7 5 . ?
C1A N1A H2A 162.7 5 . ?
N1A N1A H2A 107.5 9 . ?
C1A N1A H2A 107.5 9 . ?
C1A N1A H1A 111.2 58 . ?
C1A N1A H1A 72.9 30 . ?
N1A N1A H1A 72.9 30 . ?
N1A N1A H1A 111.2 58 . ?
N1A N1A H1A 162.7 5 . ?
C1A N1A H1A 162.7 5 . ?
N1A N1A H1A 107.5 9 . ?
C1A N1A H1A 107.5 9 . ?
H2A N1A H1A 0.0 . . ?

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 0.89 2.60 3.470(9) 167.8 149
N1A H1A N1 0.89 2.37 3.26(5) 174.8 56

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.187

