# Electronic Supplementary Material (ESI) for ChemComm.
# 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_C2C
_database_code_depnum_ccdc_archive 'CCDC 2131140'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-02-07 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         'C6 Fe K N6, 2(C4 H11 F N)'
_chemical_formula_sum            'C14 H22 F2 Fe K N8'
_chemical_formula_weight         435.35

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   15.210(3)
_cell_length_b                   8.7181(11)
_cell_length_c                   15.206(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.26(2)
_cell_angle_gamma                90
_cell_volume                     1903.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    4314
_cell_measurement_theta_min      2.7300
_cell_measurement_theta_max      30.5860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   0.818
_exptl_transmission_factor_max   0.873
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6465
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         30.951
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2368
_reflns_number_gt                1914
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0200P)²+65.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2368
_refine_ls_number_parameters     166
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.1657
_refine_ls_wR_factor_ref         0.3018
_refine_ls_wR_factor_gt          0.2966
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

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 0.75588(9) 0.2500 0.0464(2) Uani 1 2 d S TU P . .
K1 K 0.2500 0.2500 0.5000 0.0640(4) Uani 1 2 d DS U P . .
N1 N -0.1211(4) 1.0029(6) 0.1255(4) 0.0963(17) Uani 1 1 d . U . . .
N2 N 0.1223(3) 0.7597(7) 0.1262(3) 0.0982(15) Uani 1 1 d . U . . .
N3 N 0.1238(4) 0.5058(6) 0.3692(4) 0.1040(19) Uani 1 1 d . U . . .
C1 C -0.0794(3) 0.9141(5) 0.1715(3) 0.0597(13) Uani 1 1 d . U . . .
C2 C 0.0780(3) 0.7606(6) 0.1710(3) 0.0666(13) Uani 1 1 d . U . . .
C3 C 0.0772(4) 0.5972(7) 0.3274(4) 0.0813(17) Uani 1 1 d . U . . .
N4 N 0.62504(19) 0.2432(4) 0.62434(19) 0.0541(8) Uani 1 1 d D U . . .
C7A C 0.5367(4) 0.1653(8) 0.5606(6) 0.136(3) Uani 0.424(4) 1 d D U P A 1
H7AA H 0.5463 0.1290 0.5042 0.163 Uiso 0.424(4) 1 calc R U P A 1
H7AB H 0.5204 0.0784 0.5920 0.163 Uiso 0.424(4) 1 calc R U P A 1
F1A F 0.4660(4) 0.2747(11) 0.5391(7) 0.195(3) Uani 0.424(4) 1 d D U P A 1
C4A C 0.6500(4) 0.3596(8) 0.5629(4) 0.117(4) Uani 0.424(4) 1 d D U P A 1
H4AA H 0.6579 0.3087 0.5101 0.176 Uiso 0.424(4) 1 calc R U P A 1
H4AB H 0.6010 0.4341 0.5421 0.176 Uiso 0.424(4) 1 calc R U P A 1
H4AC H 0.7070 0.4101 0.5977 0.176 Uiso 0.424(4) 1 calc R U P A 1
C5A C 0.6988(4) 0.1187(8) 0.6497(7) 0.118(4) Uani 0.424(4) 1 d D U P A 1
H5AA H 0.7053 0.0766 0.5939 0.177 Uiso 0.424(4) 1 calc R U P A 1
H5AB H 0.7571 0.1617 0.6875 0.177 Uiso 0.424(4) 1 calc R U P A 1
H5AC H 0.6805 0.0392 0.6838 0.177 Uiso 0.424(4) 1 calc R U P A 1
C6A C 0.6120(5) 0.3112(9) 0.7057(3) 0.101(4) Uani 0.424(4) 1 d D U P A 1
H6AA H 0.5963 0.2326 0.7422 0.151 Uiso 0.424(4) 1 calc R U P A 1
H6AB H 0.6685 0.3610 0.7423 0.151 Uiso 0.424(4) 1 calc R U P A 1
H6AC H 0.5625 0.3851 0.6867 0.151 Uiso 0.424(4) 1 calc R U P A 1
C4B C 0.6221(5) 0.4061(6) 0.5953(5) 0.116(4) Uani 0.576(4) 1 d D U P A 2
H4BA H 0.5890 0.4654 0.6275 0.175 Uiso 0.576(4) 1 calc R U P A 2
H4BB H 0.6844 0.4446 0.6103 0.175 Uiso 0.576(4) 1 calc R U P A 2
H4BC H 0.5909 0.4138 0.5294 0.175 Uiso 0.576(4) 1 calc R U P A 2
C5B C 0.6751(4) 0.1428(8) 0.5778(4) 0.153(4) Uani 0.576(4) 1 d D U P A 2
H5BA H 0.6749 0.0392 0.5991 0.230 Uiso 0.576(4) 1 calc R U P A 2
H5BB H 0.6447 0.1468 0.5115 0.230 Uiso 0.576(4) 1 calc R U P A 2
H5BC H 0.7382 0.1776 0.5925 0.230 Uiso 0.576(4) 1 calc R U P A 2
C7B C 0.5294(3) 0.1755(9) 0.6054(6) 0.147(3) Uani 0.576(4) 1 d D U P A 2
H7BA H 0.5046 0.1455 0.5404 0.176 Uiso 0.576(4) 1 calc R U P A 2
H7BB H 0.5344 0.0839 0.6429 0.176 Uiso 0.576(4) 1 calc R U P A 2
C6B C 0.6651(5) 0.2394(12) 0.7292(4) 0.154(5) Uani 0.576(4) 1 d D U P A 2
H6BA H 0.6680 0.1352 0.7504 0.231 Uiso 0.576(4) 1 calc R U P A 2
H6BD H 0.7267 0.2825 0.7489 0.231 Uiso 0.576(4) 1 calc R U P A 2
H6BB H 0.6262 0.2981 0.7551 0.231 Uiso 0.576(4) 1 calc R U P A 2
F1B F 0.4690(3) 0.2759(11) 0.6247(6) 0.244(3) Uani 0.576(4) 1 d D U P A 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
Fe1 C3 1.940(5) 2 ?
Fe1 C3 1.940(5) . ?
Fe1 C2 1.947(5) . ?
Fe1 C2 1.947(5) 2 ?
Fe1 C1 1.958(4) . ?
Fe1 C1 1.958(4) 2 ?
K1 N1 3.108(5) 8_566 ?
K1 N1 3.108(5) 2_545 ?
K1 F1A 3.146(6) 7_556 ?
K1 F1A 3.146(6) . ?
K1 N2 3.150(5) 6_566 ?
K1 N2 3.150(5) 4_545 ?
K1 N3 3.178(5) . ?
K1 N3 3.178(5) 7_556 ?
K1 F1B 3.252(5) 7_556 ?
K1 F1B 3.253(5) . ?
N1 C1 1.095(6) . ?
N1 K1 3.108(5) 2_565 ?
N2 C2 1.106(7) . ?
N2 K1 3.149(5) 4 ?
N3 C3 1.115(7) . ?
N4 C6A 1.444(7) . ?
N4 C4B 1.483(6) . ?
N4 C5B 1.485(7) . ?
N4 C7B 1.507(6) . ?
N4 C4A 1.510(7) . ?
N4 C6B 1.508(6) . ?
N4 C5A 1.516(7) . ?
N4 C7A 1.533(6) . ?
C7A F1A 1.393(9) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C7B F1B 1.369(10) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C6B H6BA 0.9600 . ?
C6B H6BD 0.9600 . ?
C6B H6BB 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C3 89.1(3) 2 . ?
C3 Fe1 C2 90.6(2) 2 . ?
C3 Fe1 C2 91.1(2) . . ?
C3 Fe1 C2 91.1(2) 2 2 ?
C3 Fe1 C2 90.6(2) . 2 ?
C2 Fe1 C2 177.6(3) . 2 ?
C3 Fe1 C1 90.3(2) 2 . ?
C3 Fe1 C1 179.2(2) . . ?
C2 Fe1 C1 89.3(2) . . ?
C2 Fe1 C1 89.0(2) 2 . ?
C3 Fe1 C1 179.2(2) 2 2 ?
C3 Fe1 C1 90.3(2) . 2 ?
C2 Fe1 C1 89.0(2) . 2 ?
C2 Fe1 C1 89.3(2) 2 2 ?
C1 Fe1 C1 90.4(3) . 2 ?
N1 K1 N1 180.0 8_566 2_545 ?
N1 K1 F1A 124.8(2) 8_566 7_556 ?
N1 K1 F1A 55.2(2) 2_545 7_556 ?
N1 K1 F1A 55.2(2) 8_566 . ?
N1 K1 F1A 124.8(2) 2_545 . ?
F1A K1 F1A 180.0(4) 7_556 . ?
N1 K1 N2 92.04(15) 8_566 6_566 ?
N1 K1 N2 87.96(15) 2_545 6_566 ?
F1A K1 N2 45.43(19) 7_556 6_566 ?
F1A K1 N2 134.57(19) . 6_566 ?
N1 K1 N2 87.96(15) 8_566 4_545 ?
N1 K1 N2 92.04(15) 2_545 4_545 ?
F1A K1 N2 134.57(19) 7_556 4_545 ?
F1A K1 N2 45.43(19) . 4_545 ?
N2 K1 N2 180.0 6_566 4_545 ?
N1 K1 N3 91.50(14) 8_566 . ?
N1 K1 N3 88.50(13) 2_545 . ?
F1A K1 N3 63.4(2) 7_556 . ?
F1A K1 N3 116.6(2) . . ?
N2 K1 N3 91.92(15) 6_566 . ?
N2 K1 N3 88.08(15) 4_545 . ?
N1 K1 N3 88.50(13) 8_566 7_556 ?
N1 K1 N3 91.50(13) 2_545 7_556 ?
F1A K1 N3 116.6(2) 7_556 7_556 ?
F1A K1 N3 63.4(2) . 7_556 ?
N2 K1 N3 88.08(15) 6_566 7_556 ?
N2 K1 N3 91.92(15) 4_545 7_556 ?
N3 K1 N3 180.00(14) . 7_556 ?
N1 K1 F1B 136.34(19) 8_566 7_556 ?
N1 K1 F1B 43.66(19) 2_545 7_556 ?
N2 K1 F1B 68.56(19) 6_566 7_556 ?
N2 K1 F1B 111.44(19) 4_545 7_556 ?
N3 K1 F1B 52.59(19) . 7_556 ?
N3 K1 F1B 127.41(19) 7_556 7_556 ?
N1 K1 F1B 43.66(19) 8_566 . ?
N1 K1 F1B 136.34(19) 2_545 . ?
N2 K1 F1B 111.44(19) 6_566 . ?
N2 K1 F1B 68.56(19) 4_545 . ?
N3 K1 F1B 127.41(19) . . ?
N3 K1 F1B 52.59(19) 7_556 . ?
F1B K1 F1B 180.0(3) 7_556 . ?
C1 N1 K1 176.2(5) . 2_565 ?
C2 N2 K1 178.8(5) . 4 ?
C3 N3 K1 175.8(6) . . ?
N1 C1 Fe1 176.8(5) . . ?
N2 C2 Fe1 178.4(5) . . ?
N3 C3 Fe1 176.8(7) . . ?
C4B N4 C5B 113.1(5) . . ?
C4B N4 C7B 112.7(4) . . ?
C5B N4 C7B 107.0(4) . . ?
C6A N4 C4A 112.8(5) . . ?
C4B N4 C6B 107.3(5) . . ?
C5B N4 C6B 113.5(4) . . ?
C7B N4 C6B 102.8(5) . . ?
C6A N4 C5A 112.0(5) . . ?
C4A N4 C5A 108.8(5) . . ?
C6A N4 C7A 112.6(5) . . ?
C4A N4 C7A 104.7(4) . . ?
C5A N4 C7A 105.3(4) . . ?
F1A C7A N4 107.0(6) . . ?
F1A C7A H7AA 110.3 . . ?
N4 C7A H7AA 110.3 . . ?
F1A C7A H7AB 110.3 . . ?
N4 C7A H7AB 110.3 . . ?
H7AA C7A H7AB 108.6 . . ?
C7A F1A K1 132.4(6) . . ?
N4 C4A H4AA 109.5 . . ?
N4 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
N4 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N4 C5A H5AA 109.5 . . ?
N4 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
N4 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N4 C6A H6AA 109.5 . . ?
N4 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
N4 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N4 C4B H4BA 109.5 . . ?
N4 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
N4 C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N4 C5B H5BA 109.5 . . ?
N4 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
N4 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
F1B C7B N4 112.4(6) . . ?
F1B C7B H7BA 109.1 . . ?
N4 C7B H7BA 109.1 . . ?
F1B C7B H7BB 109.1 . . ?
N4 C7B H7BB 109.1 . . ?
H7BA C7B H7BB 107.8 . . ?
N4 C6B H6BA 109.5 . . ?
N4 C6B H6BD 109.5 . . ?
H6BA C6B H6BD 109.5 . . ?
N4 C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BD C6B H6BB 109.5 . . ?
C7B F1B K1 117.4(5) . . ?

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
C6A N4 C7A F1A 55.0(8) . . . . ?
C4A N4 C7A F1A -68.0(8) . . . . ?
C5A N4 C7A F1A 177.3(7) . . . . ?
N4 C7A F1A K1 -147.5(6) . . . . ?
C4B N4 C7B F1B -40.1(9) . . . . ?
C5B N4 C7B F1B -165.0(7) . . . . ?
C6B N4 C7B F1B 75.1(8) . . . . ?
N4 C7B F1B K1 148.7(4) . . . . ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.189

# start Validation Reply Form
_vrf_PLAT082_C2C                 
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The quality of the crystal deteriorates after undergoing a low-temperature phase transition,  
    and eventually leading to its poor diffraction data at 243K. 
;
_vrf_PLAT242_C2C                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N4 Check  
RESPONSE: This is caused by the serious disorder of the cations.
;
_vrf_PLAT084_C2C                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: The quality of the crystal deteriorates after undergoing a low-temperature phase transition,  
    and eventually leading to its poor diffraction data at 243K. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_my_211001_22_298k_auto_re
_database_code_depnum_ccdc_archive 'CCDC 2131141'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-02-07 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         'F2 K, 2(C4 N), C6 Fe N6, 16(H)'
_chemical_formula_sum            'C14 H16 F2 Fe K N8'
_chemical_formula_weight         429.30

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'
F F 0.0171 0.0103 '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                   12.4857(3)
_cell_length_b                   12.4857(3)
_cell_length_c                   12.4857(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1946.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    643
_cell_measurement_theta_min      3.2570
_cell_measurement_theta_max      30.6840

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   0.822
_exptl_transmission_factor_max   0.867
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            718
_diffrn_reflns_av_unetI/netI     0.0045
_diffrn_reflns_av_R_equivalents  0.0077
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         30.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             168
_reflns_number_gt                167
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1177P)²+1.1424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         168
_refine_ls_number_parameters     20
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.5000 0.5000 0.8440(4) 0.0578(12) Uani 1 8 d S TU P . .
C2 C 0.6659(4) 0.7344(6) 0.3341(4) 0.100(4) Uani 0.3333 2 d DS TU P . .
H2A H 0.6025 0.7706 0.3104 0.120 Uiso 0.1667 1 d R U P . .
H2B H 0.6899 0.7706 0.3979 0.120 Uiso 0.1667 1 d R U P . .
Fe1 Fe 0.5000 0.5000 1.0000 0.0406(7) Uani 1 48 d S TU P . .
K1 K 0.5000 0.5000 0.5000 0.0664(9) Uani 1 48 d S TU P . .
N1 N 0.5000 0.5000 0.7517(3) 0.091(2) Uani 1 8 d S TU P . .
N2 N 0.7500 0.7500 0.2500 0.0393(14) Uani 1 24 d DS TU P . .
F1 F 0.6380(7) 0.6380(7) 0.3620(7) 0.171(8) Uani 0.25 6 d DS TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.152(7) . ?
C1 Fe1 1.948(5) . ?
C2 C2 1.209(15) 8_656 ?
C2 C2 1.209(15) 11_566 ?
C2 F1 1.300(10) . ?
C2 N2 1.497(7) . ?
C2 C2 1.760(13) 82_656 ?
C2 C2 1.760(13) 31_664 ?
Fe1 C1 1.948(5) 129_666 ?
Fe1 C1 1.948(5) 33_545 ?
Fe1 C1 1.948(5) 97_667 ?
Fe1 C1 1.948(5) 53_455 ?
Fe1 C1 1.948(5) 149_666 ?
K1 F1 2.985(15) 98_556 ?
K1 F1 2.985(15) 2_665 ?
K1 F1 2.985(15) 100_655 ?
K1 F1 2.985(15) 4_566 ?
K1 F1 2.985(15) 99_565 ?
K1 F1 2.985(15) 3_656 ?
K1 F1 2.985(15) 97_666 ?
K1 F1 2.985(15) . ?
K1 N1 3.143(4) 97_666 ?
K1 N1 3.143(4) 105_666 ?
K1 N1 3.143(4) . ?
K1 N1 3.143(4) 9 ?
N2 C2 1.497(7) 78_566 ?
N2 C2 1.497(7) 82_656 ?
N2 C2 1.497(7) 74_665 ?
N2 C2 1.497(7) 60_664 ?
N2 C2 1.497(7) 8_656 ?
N2 C2 1.497(7) 28_565 ?
N2 C2 1.497(7) 53_554 ?
N2 C2 1.497(7) 31_664 ?
N2 C2 1.497(7) 33_554 ?
N2 C2 1.497(7) 51_655 ?
N2 C2 1.497(7) 11_566 ?
F1 C2 1.300(10) 11_566 ?
F1 C2 1.300(10) 8_656 ?

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
N1 C1 Fe1 180.0 . . ?
C2 C2 C2 59.999(1) 8_656 11_566 ?
C2 C2 F1 62.3(4) 8_656 . ?
C2 C2 F1 62.3(4) 11_566 . ?
C2 C2 N2 66.2(3) 8_656 . ?
C2 C2 N2 66.2(3) 11_566 . ?
F1 C2 N2 119.7(8) . . ?
C2 C2 C2 120.000(5) 8_656 82_656 ?
C2 C2 C2 90.000(1) 11_566 82_656 ?
F1 C2 C2 147.54(19) . 82_656 ?
N2 C2 C2 54.0(2) . 82_656 ?
C2 C2 C2 90.000(1) 8_656 31_664 ?
C2 C2 C2 120.000(4) 11_566 31_664 ?
F1 C2 C2 147.54(19) . 31_664 ?
N2 C2 C2 54.0(2) . 31_664 ?
C2 C2 C2 60.001(1) 82_656 31_664 ?
C1 Fe1 C1 180.0 129_666 33_545 ?
C1 Fe1 C1 90.0 129_666 97_667 ?
C1 Fe1 C1 90.000(1) 33_545 97_667 ?
C1 Fe1 C1 90.0 129_666 53_455 ?
C1 Fe1 C1 90.000(2) 33_545 53_455 ?
C1 Fe1 C1 90.0 97_667 53_455 ?
C1 Fe1 C1 90.000(2) 129_666 149_666 ?
C1 Fe1 C1 90.0 33_545 149_666 ?
C1 Fe1 C1 90.000(2) 97_667 149_666 ?
C1 Fe1 C1 180.0 53_455 149_666 ?
C1 Fe1 C1 90.0 129_666 . ?
C1 Fe1 C1 90.000(1) 33_545 . ?
C1 Fe1 C1 180.0 97_667 . ?
C1 Fe1 C1 90.000(1) 53_455 . ?
C1 Fe1 C1 90.000(1) 149_666 . ?
F1 K1 F1 180.0(3) 98_556 2_665 ?
F1 K1 F1 109.471(1) 98_556 100_655 ?
F1 K1 F1 70.529(1) 2_665 100_655 ?
F1 K1 F1 70.529(1) 98_556 4_566 ?
F1 K1 F1 109.471(1) 2_665 4_566 ?
F1 K1 F1 180.0 100_655 4_566 ?
F1 K1 F1 109.471(2) 98_556 99_565 ?
F1 K1 F1 70.529(1) 2_665 99_565 ?
F1 K1 F1 109.5 100_655 99_565 ?
F1 K1 F1 70.5 4_566 99_565 ?
F1 K1 F1 70.529(1) 98_556 3_656 ?
F1 K1 F1 109.471(1) 2_665 3_656 ?
F1 K1 F1 70.529(1) 100_655 3_656 ?
F1 K1 F1 109.471(1) 4_566 3_656 ?
F1 K1 F1 180.0 99_565 3_656 ?
F1 K1 F1 109.5 98_556 97_666 ?
F1 K1 F1 70.529(1) 2_665 97_666 ?
F1 K1 F1 109.471(1) 100_655 97_666 ?
F1 K1 F1 70.529(1) 4_566 97_666 ?
F1 K1 F1 109.471(1) 99_565 97_666 ?
F1 K1 F1 70.529(1) 3_656 97_666 ?
F1 K1 F1 70.529(1) 98_556 . ?
F1 K1 F1 109.471(1) 2_665 . ?
F1 K1 F1 70.5 100_655 . ?
F1 K1 F1 109.471(2) 4_566 . ?
F1 K1 F1 70.5 99_565 . ?
F1 K1 F1 109.471(1) 3_656 . ?
F1 K1 F1 180.0 97_666 . ?
F1 K1 N1 125.264(1) 98_556 97_666 ?
F1 K1 N1 54.7 2_665 97_666 ?
F1 K1 N1 54.7 100_655 97_666 ?
F1 K1 N1 125.264(1) 4_566 97_666 ?
F1 K1 N1 54.7 99_565 97_666 ?
F1 K1 N1 125.3 3_656 97_666 ?
F1 K1 N1 125.264(1) 97_666 97_666 ?
F1 K1 N1 54.7 . 97_666 ?
F1 K1 N1 125.3 98_556 105_666 ?
F1 K1 N1 54.7 2_665 105_666 ?
F1 K1 N1 125.264(1) 100_655 105_666 ?
F1 K1 N1 54.7 4_566 105_666 ?
F1 K1 N1 54.7 99_565 105_666 ?
F1 K1 N1 125.264(1) 3_656 105_666 ?
F1 K1 N1 54.7 97_666 105_666 ?
F1 K1 N1 125.3 . 105_666 ?
N1 K1 N1 90.0 97_666 105_666 ?
F1 K1 N1 54.736(1) 98_556 . ?
F1 K1 N1 125.3 2_665 . ?
F1 K1 N1 125.3 100_655 . ?
F1 K1 N1 54.7 4_566 . ?
F1 K1 N1 125.3 99_565 . ?
F1 K1 N1 54.7 3_656 . ?
F1 K1 N1 54.736(1) 97_666 . ?
F1 K1 N1 125.3 . . ?
N1 K1 N1 180.0 97_666 . ?
N1 K1 N1 90.0 105_666 . ?
F1 K1 N1 54.7 98_556 9 ?
F1 K1 N1 125.3 2_665 9 ?
F1 K1 N1 54.736(1) 100_655 9 ?
F1 K1 N1 125.3 4_566 9 ?
F1 K1 N1 125.3 99_565 9 ?
F1 K1 N1 54.736(1) 3_656 9 ?
F1 K1 N1 125.264(1) 97_666 9 ?
F1 K1 N1 54.7 . 9 ?
N1 K1 N1 90.0 97_666 9 ?
N1 K1 N1 180.0 105_666 9 ?
N1 K1 N1 90.0 . 9 ?
C1 N1 K1 180.0 . . ?
C2 N2 C2 119.44(5) . 78_566 ?
C2 N2 C2 72.0(5) . 82_656 ?
C2 N2 C2 47.6(5) 78_566 82_656 ?
C2 N2 C2 90.97(8) . 74_665 ?
C2 N2 C2 47.6(5) 78_566 74_665 ?
C2 N2 C2 47.6(5) 82_656 74_665 ?
C2 N2 C2 119.44(5) . 60_664 ?
C2 N2 C2 119.44(5) 78_566 60_664 ?
C2 N2 C2 165.1(6) 82_656 60_664 ?
C2 N2 C2 119.44(5) 74_665 60_664 ?
C2 N2 C2 47.6(5) . 8_656 ?
C2 N2 C2 165.1(6) 78_566 8_656 ?
C2 N2 C2 119.44(5) 82_656 8_656 ?
C2 N2 C2 119.44(5) 74_665 8_656 ?
C2 N2 C2 72.0(5) 60_664 8_656 ?
C2 N2 C2 90.97(8) . 28_565 ?
C2 N2 C2 119.44(5) 78_566 28_565 ?
C2 N2 C2 119.44(5) 82_656 28_565 ?
C2 N2 C2 165.1(6) 74_665 28_565 ?
C2 N2 C2 72.0(5) 60_664 28_565 ?
C2 N2 C2 72.0(5) 8_656 28_565 ?
C2 N2 C2 119.44(5) . 53_554 ?
C2 N2 C2 90.97(8) 78_566 53_554 ?
C2 N2 C2 119.44(5) 82_656 53_554 ?
C2 N2 C2 72.0(5) 74_665 53_554 ?
C2 N2 C2 47.6(5) 60_664 53_554 ?
C2 N2 C2 90.97(8) 8_656 53_554 ?
C2 N2 C2 119.44(5) 28_565 53_554 ?
C2 N2 C2 72.0(5) . 31_664 ?
C2 N2 C2 90.97(8) 78_566 31_664 ?
C2 N2 C2 72.0(5) 82_656 31_664 ?
C2 N2 C2 119.44(5) 74_665 31_664 ?
C2 N2 C2 119.44(5) 60_664 31_664 ?
C2 N2 C2 90.97(8) 8_656 31_664 ?
C2 N2 C2 47.6(5) 28_565 31_664 ?
C2 N2 C2 165.1(6) 53_554 31_664 ?
C2 N2 C2 119.44(5) . 33_554 ?
C2 N2 C2 72.0(5) 78_566 33_554 ?
C2 N2 C2 90.97(8) 82_656 33_554 ?
C2 N2 C2 119.44(5) 74_665 33_554 ?
C2 N2 C2 90.97(8) 60_664 33_554 ?
C2 N2 C2 119.44(5) 8_656 33_554 ?
C2 N2 C2 47.6(5) 28_565 33_554 ?
C2 N2 C2 119.44(5) 53_554 33_554 ?
C2 N2 C2 47.6(5) 31_664 33_554 ?
C2 N2 C2 165.1(6) . 51_655 ?
C2 N2 C2 72.0(5) 78_566 51_655 ?
C2 N2 C2 119.44(5) 82_656 51_655 ?
C2 N2 C2 90.97(8) 74_665 51_655 ?
C2 N2 C2 47.6(5) 60_664 51_655 ?
C2 N2 C2 119.44(5) 8_656 51_655 ?
C2 N2 C2 90.97(8) 28_565 51_655 ?
C2 N2 C2 47.6(5) 53_554 51_655 ?
C2 N2 C2 119.44(5) 31_664 51_655 ?
C2 N2 C2 72.0(5) 33_554 51_655 ?
C2 N2 C2 47.6(5) . 11_566 ?
C2 N2 C2 119.44(5) 78_566 11_566 ?
C2 N2 C2 90.97(8) 82_656 11_566 ?
C2 N2 C2 72.0(5) 74_665 11_566 ?
C2 N2 C2 90.97(8) 60_664 11_566 ?
C2 N2 C2 47.6(5) 8_656 11_566 ?
C2 N2 C2 119.44(5) 28_565 11_566 ?
C2 N2 C2 72.0(5) 53_554 11_566 ?
C2 N2 C2 119.44(5) 31_664 11_566 ?
C2 N2 C2 165.1(6) 33_554 11_566 ?
C2 N2 C2 119.44(5) 51_655 11_566 ?
C2 F1 C2 55.4(9) 11_566 8_656 ?
C2 F1 C2 55.4(9) 11_566 . ?
C2 F1 C2 55.4(9) 8_656 . ?
C2 F1 K1 147.5(5) 11_566 . ?
C2 F1 K1 147.5(5) 8_656 . ?
C2 F1 K1 147.5(5) . . ?

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
C2 C2 N2 C2 -170.7(4) 8_656 . . 78_566 ?
C2 C2 N2 C2 -104.4(2) 11_566 . . 78_566 ?
F1 C2 N2 C2 -137.6(3) . . . 78_566 ?
C2 C2 N2 C2 4.27(15) 82_656 . . 78_566 ?
C2 C2 N2 C2 80.6(4) 31_664 . . 78_566 ?
C2 C2 N2 C2 -175.0(2) 8_656 . . 82_656 ?
C2 C2 N2 C2 -108.70(7) 11_566 . . 82_656 ?
F1 C2 N2 C2 -141.83(14) . . . 82_656 ?
C2 C2 N2 C2 76.3(3) 31_664 . . 82_656 ?
C2 C2 N2 C2 -130.5(2) 8_656 . . 74_665 ?
C2 C2 N2 C2 -64.3(4) 11_566 . . 74_665 ?
F1 C2 N2 C2 -97.4(3) . . . 74_665 ?
C2 C2 N2 C2 44.4(4) 82_656 . . 74_665 ?
C2 C2 N2 C2 120.76(16) 31_664 . . 74_665 ?
C2 C2 N2 C2 -5.5(2) 8_656 . . 60_664 ?
C2 C2 N2 C2 60.8(4) 11_566 . . 60_664 ?
F1 C2 N2 C2 27.6(3) . . . 60_664 ?
C2 C2 N2 C2 169.5(5) 82_656 . . 60_664 ?
C2 C2 N2 C2 -114.20(19) 31_664 . . 60_664 ?
C2 C2 N2 C2 66.26(15) 11_566 . . 8_656 ?
F1 C2 N2 C2 33.13(8) . . . 8_656 ?
C2 C2 N2 C2 175.0(2) 82_656 . . 8_656 ?
C2 C2 N2 C2 -108.70(7) 31_664 . . 8_656 ?
C2 C2 N2 C2 64.3(4) 8_656 . . 28_565 ?
C2 C2 N2 C2 130.5(2) 11_566 . . 28_565 ?
F1 C2 N2 C2 97.4(3) . . . 28_565 ?
C2 C2 N2 C2 -120.76(16) 82_656 . . 28_565 ?
C2 C2 N2 C2 -44.4(4) 31_664 . . 28_565 ?
C2 C2 N2 C2 -60.8(4) 8_656 . . 53_554 ?
C2 C2 N2 C2 5.5(2) 11_566 . . 53_554 ?
F1 C2 N2 C2 -27.6(3) . . . 53_554 ?
C2 C2 N2 C2 114.20(18) 82_656 . . 53_554 ?
C2 C2 N2 C2 -169.5(5) 31_664 . . 53_554 ?
C2 C2 N2 C2 108.70(7) 8_656 . . 31_664 ?
C2 C2 N2 C2 175.0(2) 11_566 . . 31_664 ?
F1 C2 N2 C2 141.83(14) . . . 31_664 ?
C2 C2 N2 C2 -76.3(3) 82_656 . . 31_664 ?
C2 C2 N2 C2 104.4(2) 8_656 . . 33_554 ?
C2 C2 N2 C2 170.7(4) 11_566 . . 33_554 ?
F1 C2 N2 C2 137.6(3) . . . 33_554 ?
C2 C2 N2 C2 -80.6(4) 82_656 . . 33_554 ?
C2 C2 N2 C2 -4.27(15) 31_664 . . 33_554 ?
C2 C2 N2 C2 -33.13(8) 8_656 . . 51_655 ?
C2 C2 N2 C2 33.13(7) 11_566 . . 51_655 ?
F1 C2 N2 C2 0.000(4) . . . 51_655 ?
C2 C2 N2 C2 141.83(14) 82_656 . . 51_655 ?
C2 C2 N2 C2 -141.83(14) 31_664 . . 51_655 ?
C2 C2 N2 C2 -66.26(15) 8_656 . . 11_566 ?
F1 C2 N2 C2 -33.13(7) . . . 11_566 ?
C2 C2 N2 C2 108.70(6) 82_656 . . 11_566 ?
C2 C2 N2 C2 -175.0(2) 31_664 . . 11_566 ?
C2 C2 F1 C2 68.8(3) 8_656 . . 11_566 ?
N2 C2 F1 C2 34.39(16) . . . 11_566 ?
C2 C2 F1 C2 -34.3(10) 82_656 . . 11_566 ?
C2 C2 F1 C2 103.1(6) 31_664 . . 11_566 ?
C2 C2 F1 C2 -68.8(3) 11_566 . . 8_656 ?
N2 C2 F1 C2 -34.39(16) . . . 8_656 ?
C2 C2 F1 C2 -103.1(6) 82_656 . . 8_656 ?
C2 C2 F1 C2 34.3(10) 31_664 . . 8_656 ?
C2 C2 F1 K1 -145.61(15) 8_656 . . . ?
C2 C2 F1 K1 145.61(16) 11_566 . . . ?
N2 C2 F1 K1 180.000(1) . . . . ?
C2 C2 F1 K1 111.3(8) 82_656 . . . ?
C2 C2 F1 K1 -111.3(8) 31_664 . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.067

