# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_lmz_fe_k_c3h8n_93k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352607'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'tetragonal system'
_chemical_formula_moiety         'C6 Fe K N6, 2(C3 N)'
_chemical_formula_sum            'C12 Fe K N8'
_chemical_formula_weight         351.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N K Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_H-M_alt        'P 42/m'
_space_group_name_Hall           '-P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                   8.3464(11)
_cell_length_b                   8.3464(11)
_cell_length_c                   11.807(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     822.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    852
_cell_measurement_temperature    94(1)
_cell_measurement_theta_max      73.5000
_cell_measurement_theta_min      5.2810
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    9.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36844
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'dull blackish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1995
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.135
_diffrn_reflns_theta_min         5.300
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      94(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  61.00   0.50    0.20    --   44.68  44.00-149.00   66
  2  ω     64.00 113.00   0.50    0.20    --   44.68  44.00-149.00   98
  3  ω    143.00 176.00   0.50    0.60    --  107.00  97.00 -47.00   66
  4  ω     95.00 125.00   0.50    0.60    --  107.00  97.00 -47.00   60
  5  ω    -31.00   7.00   0.50    0.20    --   44.68 -19.00-150.00   76
  6  ω     41.00  66.00   0.50    0.60    --  107.00 -61.00-180.00   50
  7  ω     40.00 105.00   0.50    0.60    --  107.00 -94.00-120.00  130
  8  ω     35.00  63.00   0.50    0.60    --  107.00 -61.00   0.00   56
  9  ω    -59.00 -29.00   0.50    0.60    -- -102.00  61.00 120.00   60
 10  ω   -174.00 -99.00   0.50    0.60    -- -102.00 -44.00  58.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0710064000
_diffrn_orient_matrix_UB_12      0.1667269000
_diffrn_orient_matrix_UB_13      0.0244414000
_diffrn_orient_matrix_UB_21      -0.0726951000
_diffrn_orient_matrix_UB_22      -0.0046346000
_diffrn_orient_matrix_UB_23      0.1198168000
_diffrn_orient_matrix_UB_31      0.1547886000
_diffrn_orient_matrix_UB_32      -0.0779678000
_diffrn_orient_matrix_UB_33      0.0452737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                737
_reflns_number_total             841
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0051(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         841
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.1240
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1077P)²+11.4019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.2970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N4, C4'}
{N5, C5'}
2. Rigid bond restraints
 N4, C4, C4'
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N5, C5, C5'
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim C4 \\sim C4': within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N5 \\sim C5 \\sim C5': within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(N4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4') \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(N5) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C5') \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N4) = Uanis(C4')
Uanis(N5) = Uanis(C5')
4. Others
 Fixed Sof: C4(0.75) C5(0.75) N4(0.125) C4'(0.125) N5(0.125) C5'(0.125)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.000000 0.500000 0.3358(12) 0.046(4) Uani 1 2 d S TU P . .
C2 C 0.8532(16) 0.3312(18) 0.500000 0.045(3) Uani 1 2 d S TU P . .
C3 C 0.8416(15) 0.6799(17) 0.500000 0.039(3) Uani 1 2 d S TU P . .
C4 C 0.5910(15) 0.4108(14) 0.2510(12) 0.039(3) Uani 0.75 1 d . U P . .
C5 C 0.0920(19) 0.0940(16) 0.7507(13) 0.051(3) Uani 0.75 1 d . U P . .
Fe1 Fe 1.000000 0.500000 0.500000 0.0223(9) Uani 1 4 d S TU P . .
K1 K 1.000000 0.500000 0.000000 0.0300(10) Uani 1 4 d S TU P . .
N1 N 1.000000 0.500000 0.2424(18) 0.098(7) Uani 1 2 d S TU P . .
N2 N 0.782(2) 0.224(2) 0.500000 0.085(5) Uani 1 2 d S TU P . .
N3 N 0.7595(18) 0.7712(14) 0.500000 0.059(4) Uani 1 2 d S TU P . .
N4 N 0.500000 0.500000 0.159(2) 0.041(4) Uani 0.25 2 d S TU P . .
C4' N 0.500000 0.500000 0.159(2) 0.041(4) Uani 0.25 2 d S TU P . .
N5 N 0.000000 0.000000 0.6574(18) 0.031(4) Uani 0.25 2 d S TU P . .
C5' N 0.000000 0.000000 0.6574(18) 0.031(4) Uani 0.25 2 d S 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 Fe1 1.939(15) . ?
C1 N1 1.10(2) . ?
C2 Fe1 1.867(15) . ?
C2 N2 1.08(2) . ?
C3 Fe1 2.001(14) . ?
C3 N3 1.025(17) . ?
C4 C4 1.504(17) 7_566 ?
C4 C4 1.504(17) 8_656 ?
C4 N4 1.51(2) 7_566 ?
C4 N4 1.52(2) . ?
C5 C5 1.552(16) 7_557 ?
C5 C5 1.552(16) 8_557 ?
C5 N5 1.544(19) 7_557 ?
C5 N5 1.555(19) . ?
K1 N1 2.86(2) . ?
K1 N1 2.86(2) 5_765 ?
K1 N2 3.003(19) 3_654 ?
K1 N2 3.003(19) 7_666 ?
K1 N3 2.888(14) 7_566 ?
K1 N3 2.888(14) 3_754 ?

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 . . ?
N2 C2 Fe1 172.5(15) . . ?
N3 C3 Fe1 179.4(13) . . ?
C4 C4 C4 89.98(4) 7_566 8_656 ?
C4 C4 N4 60.8(8) 7_566 7_566 ?
C4 C4 N4 59.7(8) 7_566 . ?
C4 C4 N4 60.8(8) 8_656 7_566 ?
C4 C4 N4 59.7(8) 8_656 . ?
N4 C4 N4 90.9(15) 7_566 . ?
C5 C5 C5 89.99(3) 7_557 8_557 ?
C5 C5 N5 59.6(8) 7_557 . ?
C5 C5 N5 59.6(8) 8_557 . ?
N5 C5 C5 60.3(8) 7_557 7_557 ?
N5 C5 C5 60.3(8) 7_557 8_557 ?
N5 C5 N5 89.8(13) 7_557 . ?
C1 Fe1 C1 180.0 . 5_766 ?
C1 Fe1 C3 90.000(1) . . ?
C1 Fe1 C3 90.000(1) . 5_766 ?
C1 Fe1 C3 90.000(1) 5_766 . ?
C1 Fe1 C3 90.000(1) 5_766 5_766 ?
C2 Fe1 C1 90.000(1) . . ?
C2 Fe1 C1 90.000(2) . 5_766 ?
C2 Fe1 C1 90.000(2) 5_766 5_766 ?
C2 Fe1 C1 90.000(1) 5_766 . ?
C2 Fe1 C2 180.0(6) . 5_766 ?
C2 Fe1 C3 97.6(5) . . ?
C2 Fe1 C3 97.6(5) 5_766 5_766 ?
C2 Fe1 C3 82.4(5) 5_766 . ?
C2 Fe1 C3 82.4(5) . 5_766 ?
C3 Fe1 C3 180.0(7) . 5_766 ?
N1 K1 N1 180.0 5_765 . ?
N1 K1 N2 90.000(1) 5_765 7_666 ?
N1 K1 N2 90.000(1) . 3_654 ?
N1 K1 N2 90.000(1) 5_765 3_654 ?
N1 K1 N2 90.000(1) . 7_666 ?
N1 K1 N3 90.0 5_765 7_566 ?
N1 K1 N3 90.000(1) . 7_566 ?
N1 K1 N3 90.0 5_765 3_754 ?
N1 K1 N3 90.000(1) . 3_754 ?
N2 K1 N2 180.0 3_654 7_666 ?
N3 K1 N2 79.8(4) 3_754 3_654 ?
N3 K1 N2 100.2(4) 7_566 3_654 ?
N3 K1 N2 100.2(4) 3_754 7_666 ?
N3 K1 N2 79.8(4) 7_566 7_666 ?
N3 K1 N3 180.0(4) 7_566 3_754 ?
C1 N1 K1 180.0 . . ?
C2 N2 K1 161.9(14) . 3_645 ?
C3 N3 K1 173.4(13) . 3_655 ?
C4 N4 C4 59.5(9) 8_656 2_665 ?
C4 N4 C4 89.7(17) 8_656 7_566 ?
C4 N4 C4 59.5(9) 7_566 . ?
C4 N4 C4 59.5(9) 8_656 . ?
C4 N4 C4 59.5(9) 7_566 2_665 ?
C4 N4 C4 88.5(17) 2_665 . ?
C5 N5 C5 90.6(15) 8_557 7_557 ?
C5 N5 C5 60.1(7) 7_557 2 ?
C5 N5 C5 60.1(7) 7_557 . ?
C5 N5 C5 89.8(15) 2 . ?
C5 N5 C5 60.1(7) 8_557 . ?
C5 N5 C5 60.1(7) 8_557 2 ?

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
C4 C4 N4 C4 109.9(13) 7_566 . . 8_656 ?
C4 C4 N4 C4 -55.0(6) 8_656 . . 2_665 ?
C4 C4 N4 C4 -109.9(13) 8_656 . . 7_566 ?
C4 C4 N4 C4 55.0(6) 7_566 . . 2_665 ?
C5 C5 N5 C5 55.1(6) 7_557 . . 2 ?
C5 C5 N5 C5 110.2(13) 7_557 . . 8_557 ?
C5 C5 N5 C5 -55.1(6) 8_557 . . 2 ?
C5 C5 N5 C5 -110.2(13) 8_557 . . 7_557 ?
N4 C4 N4 C4 -55.0(6) 7_566 . . 7_566 ?
N4 C4 N4 C4 55.0(6) 7_566 . . 8_656 ?
N4 C4 N4 C4 0.000(3) 7_566 . . 2_665 ?
N5 C5 N5 C5 -0.001(1) 7_557 . . 2 ?
N5 C5 N5 C5 55.1(6) 7_557 . . 8_557 ?
N5 C5 N5 C5 -55.1(6) 7_557 . . 7_557 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.068
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_lmz_fe_k_c3h8n_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352608'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Fe2 K2 N12, 4(C3 H8 N)'
_chemical_formula_sum            'C24 H32 Fe2 K2 N16'
_chemical_formula_weight         734.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N K Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   11.8711(3)
_cell_length_b                   11.8711(3)
_cell_length_c                   11.8711(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1672.91(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    384
_cell_measurement_temperature    299.90(10)
_cell_measurement_theta_max      73.8060
_cell_measurement_theta_min      7.4520
_shelx_estimated_absorpt_T_max   0.449
_shelx_estimated_absorpt_T_min   0.251
_exptl_absorpt_coefficient_mu    9.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69059
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'dull blackish brown'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0064
_diffrn_reflns_av_unetI/netI     0.0056
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            434
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.953
_diffrn_reflns_theta_min         6.458
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.90(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -69.00   0.50    0.60    -- -102.00  76.00  21.00   54
  2  ω    -29.00  24.00   0.50    0.20    --  -45.18  83.00 163.00  106
  3  ω     34.00  59.00   0.50    0.60    --  107.00 -61.00  60.00   50
  4  ω     40.00  69.00   0.50    0.60    --  107.00 -61.00-120.00   58
  5  ω     39.00  64.00   0.50    0.60    --  107.00 -61.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0252877000
_diffrn_orient_matrix_UB_12      0.1180319000
_diffrn_orient_matrix_UB_13      -0.0474500000
_diffrn_orient_matrix_UB_21      -0.1193576000
_diffrn_orient_matrix_UB_22      -0.0389491000
_diffrn_orient_matrix_UB_23      -0.0330058000
_diffrn_orient_matrix_UB_31      -0.0442086000
_diffrn_orient_matrix_UB_32      0.0372235000
_diffrn_orient_matrix_UB_33      0.1162282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                118
_reflns_number_total             118
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         118
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      0.748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4 = C2-C3
 1.54 with sigma of 0.001
 N2-C4 = N2-C2
 1.48 with sigma of 0.001
 N2-C3
 2 with sigma of 0.002
 C4-C2
 2.1 with sigma of 0.002
 C3-C4 \\sim C2-C3
 with sigma of 0.02
 N2-C2 \\sim N2-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim N2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(N1)
3. Rigid body (RIGU) restrains
 C2, C3, C4, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.125) N2(0.0417) H2A(0.0417) H2B(0.0417) C2(0.0417)
 H2C(0.0417) H2D(0.0417) C3(0.0417) H3A(0.0417) H3B(0.0417) C4(0.0417)
 H4A(0.0417) H4B(0.0417)
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K1 K 0.000000 0.500000 0.500000 0.0274(7) Uani 1 48 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0209(6) Uani 1 48 d S T P . .
N1 N 0.2413(4) 0.500000 0.4737(9) 0.0401(10) Uani 0.25 2 d S T P . .
C1 C 0.3366(3) 0.500000 0.500000 0.0401(10) Uani 1 8 d S T P . .
N2 N 0.220(3) 0.740(2) 0.1671(17) 0.039(5) Uani 0.0417 1 d D U P A -1
H2A H 0.247497 0.806020 0.145027 0.046 Uiso 0.0417 1 calc R U P A -1
H2B H 0.191028 0.702309 0.109002 0.046 Uiso 0.0417 1 calc R U P A -1
C2 C 0.300(3) 0.673(2) 0.2354(17) 0.039(5) Uani 0.0417 1 d D U P A -1
H2C H 0.378482 0.685262 0.218154 0.046 Uiso 0.0417 1 calc R U P A -1
H2D H 0.281776 0.593192 0.240572 0.046 Uiso 0.0417 1 calc R U P A -1
C3 C 0.253(2) 0.745(3) 0.3322(19) 0.039(5) Uani 0.0417 1 d D U P A -1
H3A H 0.289300 0.818102 0.340350 0.046 Uiso 0.0417 1 calc R U P A -1
H3B H 0.247396 0.706522 0.403862 0.046 Uiso 0.0417 1 calc R U P A -1
C4 C 0.1423(17) 0.748(4) 0.264(2) 0.039(5) Uani 0.0417 1 d D U P A -1
H4A H 0.093721 0.683546 0.275232 0.046 Uiso 0.0417 1 calc R U P A -1
H4B H 0.100926 0.818618 0.269310 0.046 Uiso 0.0417 1 calc R U P A -1


_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
K1 N1 2.882(5) . ?
K1 N1 2.882(5) 181 ?
K1 N1 2.882(5) 18 ?
K1 N1 2.882(5) 165_565 ?
K1 N1 2.882(5) 58 ?
K1 N1 2.882(5) 69_455 ?
K1 N1 2.882(5) 78_456 ?
K1 N1 2.882(5) 2_565 ?
K1 N1 2.882(5) 85_456 ?
K1 N1 2.882(5) 98_556 ?
K1 N1 2.882(5) 114_566 ?
K1 N1 2.882(5) 174 ?
Fe1 C1 1.940(4) . ?
Fe1 C1 1.940(4) 9 ?
Fe1 C1 1.940(4) 5 ?
Fe1 C1 1.940(4) 105_666 ?
Fe1 C1 1.940(4) 97_666 ?
Fe1 C1 1.940(4) 101_666 ?
N1 N1 0.441(15) 114_566 ?
N1 N1 0.441(15) 17_556 ?
N1 N1 0.62(2) 98_556 ?
N1 C1 1.174(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.4800(13) . ?
N2 C4 1.4800(13) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.5400(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5400(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 K1 N1 89.999(1) . 165_565 ?
N1 K1 N1 102.4(4) 85_456 58 ?
N1 K1 N1 90.67(5) 2_565 85_456 ?
N1 K1 N1 90.001(1) . 69_455 ?
N1 K1 N1 90.67(5) 98_556 181 ?
N1 K1 N1 180.0 165_565 69_455 ?
N1 K1 N1 171.2(3) 165_565 58 ?
N1 K1 N1 167.6(4) . 2_565 ?
N1 K1 N1 89.33(5) . 181 ?
N1 K1 N1 102.4(4) 165_565 2_565 ?
N1 K1 N1 171.2(3) 174 181 ?
N1 K1 N1 77.6(4) 69_455 2_565 ?
N1 K1 N1 171.2(3) 78_456 85_456 ?
N1 K1 N1 12.4(4) . 98_556 ?
N1 K1 N1 90.67(5) 114_566 58 ?
N1 K1 N1 77.6(4) 165_565 98_556 ?
N1 K1 N1 102.4(4) 18 174 ?
N1 K1 N1 102.4(4) 69_455 98_556 ?
N1 K1 N1 83.8(2) 69_455 181 ?
N1 K1 N1 180.0 2_565 98_556 ?
N1 K1 N1 83.8(2) 18 181 ?
N1 K1 N1 8.8(3) . 114_566 ?
N1 K1 N1 83.8(2) 165_565 85_456 ?
N1 K1 N1 83.8(2) 165_565 114_566 ?
N1 K1 N1 83.8(2) 114_566 85_456 ?
N1 K1 N1 96.2(2) 69_455 114_566 ?
N1 K1 N1 180.0 181 85_456 ?
N1 K1 N1 171.2(3) 2_565 114_566 ?
N1 K1 N1 83.8(2) 2_565 58 ?
N1 K1 N1 8.8(3) 98_556 114_566 ?
N1 K1 N1 96.2(2) 174 58 ?
N1 K1 N1 171.2(3) . 18 ?
N1 K1 N1 77.6(4) 114_566 174 ?
N1 K1 N1 96.2(2) 165_565 18 ?
N1 K1 N1 180.0 78_456 174 ?
N1 K1 N1 83.8(2) 69_455 18 ?
N1 K1 N1 96.2(2) 165_565 181 ?
N1 K1 N1 8.8(3) 2_565 18 ?
N1 K1 N1 89.33(5) 2_565 181 ?
N1 K1 N1 171.2(3) 98_556 18 ?
N1 K1 N1 96.2(2) 114_566 181 ?
N1 K1 N1 180.0 114_566 18 ?
N1 K1 N1 8.8(3) 78_456 181 ?
N1 K1 N1 96.2(2) . 78_456 ?
N1 K1 N1 90.67(5) . 85_456 ?
N1 K1 N1 90.67(5) 165_565 78_456 ?
N1 K1 N1 96.2(2) 69_455 85_456 ?
N1 K1 N1 89.33(5) 69_455 78_456 ?
N1 K1 N1 89.33(5) 98_556 85_456 ?
N1 K1 N1 83.8(2) 2_565 78_456 ?
N1 K1 N1 96.2(2) 18 85_456 ?
N1 K1 N1 96.2(2) 98_556 78_456 ?
N1 K1 N1 8.8(3) 174 85_456 ?
N1 K1 N1 102.4(4) 114_566 78_456 ?
N1 K1 N1 83.8(2) . 58 ?
N1 K1 N1 77.6(4) 18 78_456 ?
N1 K1 N1 8.8(3) 69_455 58 ?
N1 K1 N1 83.8(2) . 174 ?
N1 K1 N1 96.2(2) 98_556 58 ?
N1 K1 N1 89.33(5) 165_565 174 ?
N1 K1 N1 89.33(5) 18 58 ?
N1 K1 N1 90.67(5) 69_455 174 ?
N1 K1 N1 77.6(4) 181 58 ?
N1 K1 N1 96.2(2) 2_565 174 ?
N1 K1 N1 83.8(2) 98_556 174 ?
N1 K1 N1 83.8(2) 78_456 58 ?
C1 Fe1 C1 90.0 . 105_666 ?
C1 Fe1 C1 90.000(1) 97_666 101_666 ?
C1 Fe1 C1 90.0 5 9 ?
C1 Fe1 C1 180.0 . 97_666 ?
C1 Fe1 C1 180.0 105_666 9 ?
C1 Fe1 C1 90.000(1) 105_666 97_666 ?
C1 Fe1 C1 90.0 105_666 101_666 ?
C1 Fe1 C1 90.000(1) . 5 ?
C1 Fe1 C1 90.0 . 9 ?
C1 Fe1 C1 90.0 105_666 5 ?
C1 Fe1 C1 90.0 97_666 9 ?
C1 Fe1 C1 90.0 97_666 5 ?
C1 Fe1 C1 90.0 101_666 9 ?
C1 Fe1 C1 90.0 . 101_666 ?
C1 Fe1 C1 180.0 5 101_666 ?
N1 N1 K1 83.8(2) 98_556 . ?
N1 N1 K1 85.61(15) 17_556 . ?
N1 N1 K1 85.61(15) 114_566 . ?
N1 N1 N1 45.004(2) 17_556 98_556 ?
N1 N1 N1 90.007(4) 114_566 17_556 ?
N1 N1 N1 45.004(3) 114_566 98_556 ?
N1 N1 C1 79.2(4) 114_566 . ?
N1 N1 C1 74.6(5) 98_556 . ?
N1 N1 C1 79.2(4) 17_556 . ?
C1 N1 K1 158.4(7) . . ?
N1 C1 Fe1 164.6(5) 17_556 . ?
N1 C1 Fe1 164.6(5) . . ?
N1 C1 Fe1 164.6(5) 114_566 . ?
N1 C1 Fe1 164.6(5) 98_556 . ?
N1 C1 N1 21.7(7) 98_556 114_566 ?
N1 C1 N1 21.7(7) . 114_566 ?
N1 C1 N1 21.7(7) . 17_556 ?
N1 C1 N1 30.8(10) . 98_556 ?
N1 C1 N1 21.7(7) 17_556 98_556 ?
N1 C1 N1 30.8(10) 17_556 114_566 ?
H2A N2 H2B 110.8 . . ?
C2 N2 H2A 113.6 . . ?
C2 N2 H2B 113.6 . . ?
C4 N2 H2A 113.6 . . ?
C4 N2 H2B 113.6 . . ?
C4 N2 C2 90.37(16) . . ?
N2 C2 H2C 114.8 . . ?
N2 C2 H2D 114.8 . . ?
N2 C2 C3 82.91(14) . . ?
H2C C2 H2D 111.9 . . ?
C3 C2 H2C 114.8 . . ?
C3 C2 H2D 114.8 . . ?
C2 C3 H3A 114.3 . . ?
C2 C3 H3B 114.3 . . ?
C2 C3 C4 85.96(14) . . ?
H3A C3 H3B 111.5 . . ?
C4 C3 H3A 114.3 . . ?
C4 C3 H3B 114.3 . . ?
N2 C4 C3 82.91(14) . . ?
N2 C4 H4A 114.8 . . ?
N2 C4 H4B 114.8 . . ?
C3 C4 H4A 114.8 . . ?
C3 C4 H4B 114.8 . . ?
H4A C4 H4B 111.9 . . ?

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
K1 N1 C1 Fe1 180.000(1) . . . . ?
K1 N1 C1 N1 46.05(7) . . . 17_556 ?
K1 N1 C1 N1 0.000(1) . . . 98_556 ?
K1 N1 C1 N1 -46.05(7) . . . 114_566 ?
N1 N1 C1 Fe1 -133.95(7) 114_566 . . . ?
N1 N1 C1 Fe1 180.000(3) 98_556 . . . ?
N1 N1 C1 Fe1 133.95(7) 17_556 . . . ?
N1 N1 C1 N1 -46.05(7) 98_556 . . 114_566 ?
N1 N1 C1 N1 92.11(14) 114_566 . . 17_556 ?
N1 N1 C1 N1 -92.11(14) 17_556 . . 114_566 ?
N1 N1 C1 N1 -46.05(7) 17_556 . . 98_556 ?
N1 N1 C1 N1 46.05(7) 114_566 . . 98_556 ?
N1 N1 C1 N1 46.05(7) 98_556 . . 17_556 ?
N2 C2 C3 C4 30.5(3) . . . . ?
C2 N2 C4 C3 31.8(3) . . . . ?
C2 C3 C4 N2 -30.5(3) . . . . ?
C4 N2 C2 C3 -31.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_cyacsfecn6_323k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352611'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Cs2 Fe2 N12, 4(C3 H8 N)'
_chemical_formula_sum            'C12 H16 Cs Fe N8'
_chemical_formula_weight         461.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cs Fe N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   12.2181(7)
_cell_length_b                   12.2181(7)
_cell_length_c                   12.2181(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1823.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.217
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    22.034
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            433
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.768
_diffrn_reflns_theta_min         6.274
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      323(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -45.00   0.50    1.50    -- -102.00  69.00 159.00   74
  2  ω     31.00  87.00   0.50    0.50    --   44.70-132.00  -6.00  112
  3  ω     35.00  67.00   0.50    1.50    --  108.36 -61.00  90.00   64
  4  ω     35.00  71.00   0.50    1.50    --  108.36 -61.00 -60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0715887000
_diffrn_orient_matrix_UB_12      0.1020139000
_diffrn_orient_matrix_UB_13      -0.0191520000
_diffrn_orient_matrix_UB_21      0.0165806000
_diffrn_orient_matrix_UB_22      -0.0337645000
_diffrn_orient_matrix_UB_23      -0.1202528000
_diffrn_orient_matrix_UB_31      -0.1025668000
_diffrn_orient_matrix_UB_32      0.0658402000
_diffrn_orient_matrix_UB_33      -0.0324595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                117
_reflns_number_total             126
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         126
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4 = C2-C3
 1.54 with sigma of 0.001
 N2-C4 = N2-C2
 1.48 with sigma of 0.001
 N2-C3
 2 with sigma of 0.002
 C4-C2
 2.1 with sigma of 0.002
 C3-C4 \\sim C2-C3
 with sigma of 0.02
 N2-C2 \\sim N2-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim N2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(N1)
3. Rigid body (RIGU) restrains
 C2, C3, C4, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.125) N2(0.0417) H2A(0.0417) H2B(0.0417) C2(0.0417)
 H2C(0.0417) H2D(0.0417) C3(0.0417) H3A(0.0417) H3B(0.0417) C4(0.0417)
 H4A(0.0417) H4B(0.0417)
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.000000 0.500000 0.500000 0.0632(9) Uani 1 48 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0499(11) Uani 1 48 d S T P . .
N1 N 0.2538(14) 0.500000 0.456(4) 0.114(7) Uani 0.25 2 d S T P . .
C1 C 0.3450(14) 0.500000 0.500000 0.114(7) Uani 1 8 d S T P . .
N2 N 0.208(3) 0.729(4) 0.1659(18) 0.054(8) Uani 0.0417 1 d D U P A -1
H2A H 0.174060 0.685055 0.118663 0.065 Uiso 0.0417 1 calc R U P A -1
H2B H 0.226427 0.791800 0.134539 0.065 Uiso 0.0417 1 calc R U P A -1
C2 C 0.301(3) 0.675(3) 0.223(3) 0.054(8) Uani 0.0417 1 d D U P A -1
H2C H 0.372253 0.689695 0.192117 0.065 Uiso 0.0417 1 calc R U P A -1
H2D H 0.290269 0.597484 0.237732 0.065 Uiso 0.0417 1 calc R U P A -1
C3 C 0.267(3) 0.752(4) 0.317(2) 0.054(8) Uani 0.0417 1 d D U P A -1
H3A H 0.297623 0.824517 0.312572 0.065 Uiso 0.0417 1 calc R U P A -1
H3B H 0.276060 0.720509 0.389614 0.065 Uiso 0.0417 1 calc R U P A -1
C4 C 0.150(2) 0.742(6) 0.271(2) 0.054(8) Uani 0.0417 1 d D U P A -1
H4A H 0.109812 0.677465 0.295200 0.065 Uiso 0.0417 1 calc R U P A -1
H4B H 0.106053 0.807678 0.276890 0.065 Uiso 0.0417 1 calc R U P A -1


_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
Cs1 N1 3.15(2) . ?
Cs1 N1 3.15(2) 181 ?
Cs1 N1 3.15(2) 18 ?
Cs1 N1 3.15(2) 165_565 ?
Cs1 N1 3.15(2) 58 ?
Cs1 N1 3.15(2) 69_455 ?
Cs1 N1 3.15(2) 78_456 ?
Cs1 N1 3.15(2) 2_565 ?
Cs1 N1 3.15(2) 85_456 ?
Cs1 N1 3.15(2) 98_556 ?
Cs1 N1 3.15(2) 114_566 ?
Cs1 N1 3.15(2) 174 ?
Fe1 C1 1.893(17) 105_666 ?
Fe1 C1 1.893(17) . ?
Fe1 C1 1.893(17) 5 ?
Fe1 C1 1.893(17) 9 ?
Fe1 C1 1.893(17) 97_666 ?
Fe1 C1 1.893(17) 101_666 ?
N1 N1 0.75(7) 114_566 ?
N1 N1 0.75(7) 17_556 ?
N1 N1 1.07(9) 98_556 ?
N1 C1 1.24(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.4800(13) . ?
N2 C4 1.4800(13) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.5400(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5400(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 Cs1 N1 90.000(3) . 165_565 ?
N1 Cs1 N1 109.5(17) 85_456 58 ?
N1 Cs1 N1 91.6(3) 2_565 85_456 ?
N1 Cs1 N1 90.000(3) . 69_455 ?
N1 Cs1 N1 91.6(3) 98_556 181 ?
N1 Cs1 N1 180.0 165_565 69_455 ?
N1 Cs1 N1 166.2(12) 165_565 58 ?
N1 Cs1 N1 160.5(17) . 2_565 ?
N1 Cs1 N1 88.4(3) . 181 ?
N1 Cs1 N1 109.5(17) 165_565 2_565 ?
N1 Cs1 N1 166.2(12) 174 181 ?
N1 Cs1 N1 70.5(17) 69_455 2_565 ?
N1 Cs1 N1 166.2(12) 78_456 85_456 ?
N1 Cs1 N1 19.5(17) . 98_556 ?
N1 Cs1 N1 91.6(3) 114_566 58 ?
N1 Cs1 N1 70.5(17) 165_565 98_556 ?
N1 Cs1 N1 109.5(17) 18 174 ?
N1 Cs1 N1 109.5(17) 69_455 98_556 ?
N1 Cs1 N1 80.4(8) 69_455 181 ?
N1 Cs1 N1 180.0 2_565 98_556 ?
N1 Cs1 N1 80.4(8) 18 181 ?
N1 Cs1 N1 13.8(12) . 114_566 ?
N1 Cs1 N1 80.4(8) 165_565 85_456 ?
N1 Cs1 N1 80.4(8) 165_565 114_566 ?
N1 Cs1 N1 80.4(8) 114_566 85_456 ?
N1 Cs1 N1 99.6(8) 69_455 114_566 ?
N1 Cs1 N1 180.0(17) 181 85_456 ?
N1 Cs1 N1 166.2(12) 2_565 114_566 ?
N1 Cs1 N1 80.4(8) 2_565 58 ?
N1 Cs1 N1 13.8(12) 98_556 114_566 ?
N1 Cs1 N1 99.6(8) 174 58 ?
N1 Cs1 N1 166.2(12) . 18 ?
N1 Cs1 N1 70.5(17) 114_566 174 ?
N1 Cs1 N1 99.6(8) 165_565 18 ?
N1 Cs1 N1 180.0 78_456 174 ?
N1 Cs1 N1 80.4(8) 69_455 18 ?
N1 Cs1 N1 99.6(8) 165_565 181 ?
N1 Cs1 N1 13.8(12) 2_565 18 ?
N1 Cs1 N1 88.4(3) 2_565 181 ?
N1 Cs1 N1 166.2(12) 98_556 18 ?
N1 Cs1 N1 99.6(8) 114_566 181 ?
N1 Cs1 N1 180.0 114_566 18 ?
N1 Cs1 N1 13.8(12) 78_456 181 ?
N1 Cs1 N1 99.6(8) . 78_456 ?
N1 Cs1 N1 91.6(3) . 85_456 ?
N1 Cs1 N1 91.6(3) 165_565 78_456 ?
N1 Cs1 N1 99.6(8) 69_455 85_456 ?
N1 Cs1 N1 88.4(3) 69_455 78_456 ?
N1 Cs1 N1 88.4(3) 98_556 85_456 ?
N1 Cs1 N1 80.4(8) 2_565 78_456 ?
N1 Cs1 N1 99.6(8) 18 85_456 ?
N1 Cs1 N1 99.6(8) 98_556 78_456 ?
N1 Cs1 N1 13.8(12) 174 85_456 ?
N1 Cs1 N1 109.5(17) 114_566 78_456 ?
N1 Cs1 N1 80.4(8) . 58 ?
N1 Cs1 N1 70.5(17) 18 78_456 ?
N1 Cs1 N1 13.8(12) 69_455 58 ?
N1 Cs1 N1 80.4(8) . 174 ?
N1 Cs1 N1 99.6(8) 98_556 58 ?
N1 Cs1 N1 88.4(3) 165_565 174 ?
N1 Cs1 N1 88.4(3) 18 58 ?
N1 Cs1 N1 91.6(3) 69_455 174 ?
N1 Cs1 N1 70.5(17) 181 58 ?
N1 Cs1 N1 99.6(8) 2_565 174 ?
N1 Cs1 N1 80.4(8) 98_556 174 ?
N1 Cs1 N1 80.4(8) 78_456 58 ?
C1 Fe1 C1 180.0 105_666 9 ?
C1 Fe1 C1 90.000(3) 97_666 101_666 ?
C1 Fe1 C1 90.000(4) 5 . ?
C1 Fe1 C1 90.000(3) 105_666 97_666 ?
C1 Fe1 C1 90.000(3) 9 . ?
C1 Fe1 C1 90.0 9 97_666 ?
C1 Fe1 C1 90.0 9 101_666 ?
C1 Fe1 C1 90.0 105_666 5 ?
C1 Fe1 C1 90.0 105_666 . ?
C1 Fe1 C1 90.000(1) 9 5 ?
C1 Fe1 C1 180.0 97_666 . ?
C1 Fe1 C1 90.000(1) 97_666 5 ?
C1 Fe1 C1 90.000(1) 101_666 . ?
C1 Fe1 C1 90.000(2) 105_666 101_666 ?
C1 Fe1 C1 180.0 5 101_666 ?
N1 N1 Cs1 80.3(8) 98_556 . ?
N1 N1 Cs1 83.1(6) 17_556 . ?
N1 N1 Cs1 83.1(6) 114_566 . ?
N1 N1 N1 45.001(6) 17_556 98_556 ?
N1 N1 N1 90.003(6) 114_566 17_556 ?
N1 N1 N1 45.001(9) 114_566 98_556 ?
N1 N1 C1 72.2(14) 114_566 . ?
N1 N1 C1 64(2) 98_556 . ?
N1 N1 C1 72.2(14) 17_556 . ?
C1 N1 Cs1 145(3) . . ?
N1 C1 Fe1 154(2) 114_566 . ?
N1 C1 Fe1 154(2) 17_556 . ?
N1 C1 Fe1 154(2) . . ?
N1 C1 Fe1 154(2) 98_556 . ?
N1 C1 N1 51(4) 98_556 . ?
N1 C1 N1 36(3) 17_556 . ?
N1 C1 N1 51(4) 17_556 114_566 ?
N1 C1 N1 36(3) 17_556 98_556 ?
N1 C1 N1 36(3) 114_566 98_556 ?
N1 C1 N1 36(3) 114_566 . ?
H2A N2 H2B 110.8 . . ?
C2 N2 H2A 113.6 . . ?
C2 N2 H2B 113.6 . . ?
C2 N2 C4 90.39(15) . . ?
C4 N2 H2A 113.6 . . ?
C4 N2 H2B 113.6 . . ?
N2 C2 H2C 114.8 . . ?
N2 C2 H2D 114.8 . . ?
N2 C2 C3 82.92(14) . . ?
H2C C2 H2D 111.9 . . ?
C3 C2 H2C 114.8 . . ?
C3 C2 H2D 114.8 . . ?
C2 C3 H3A 114.3 . . ?
C2 C3 H3B 114.3 . . ?
C2 C3 C4 85.98(14) . . ?
H3A C3 H3B 111.5 . . ?
C4 C3 H3A 114.3 . . ?
C4 C3 H3B 114.3 . . ?
N2 C4 C3 82.92(14) . . ?
N2 C4 H4A 114.8 . . ?
N2 C4 H4B 114.8 . . ?
C3 C4 H4A 114.8 . . ?
C3 C4 H4B 114.8 . . ?
H4A C4 H4B 111.9 . . ?

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
Cs1 N1 C1 Fe1 180.000(2) . . . . ?
Cs1 N1 C1 N1 47.9(5) . . . 17_556 ?
Cs1 N1 C1 N1 -47.9(5) . . . 114_566 ?
Cs1 N1 C1 N1 0.000(5) . . . 98_556 ?
N1 N1 C1 Fe1 180.000(6) 98_556 . . . ?
N1 N1 C1 Fe1 -132.1(5) 114_566 . . . ?
N1 N1 C1 Fe1 132.1(5) 17_556 . . . ?
N1 N1 C1 N1 -47.9(5) 17_556 . . 98_556 ?
N1 N1 C1 N1 47.9(5) 114_566 . . 98_556 ?
N1 N1 C1 N1 -47.9(5) 98_556 . . 114_566 ?
N1 N1 C1 N1 95.9(10) 114_566 . . 17_556 ?
N1 N1 C1 N1 -95.9(10) 17_556 . . 114_566 ?
N1 N1 C1 N1 47.9(5) 98_556 . . 17_556 ?
C1 Fe1 C1 N1 0.0 101_666 . . 114_566 ?
C1 Fe1 C1 N1 -90.000(1) 9 . . 114_566 ?
C1 Fe1 C1 N1 90.000(9) 5 . . 98_556 ?
C1 Fe1 C1 N1 180.000(10) 9 . . 98_556 ?
C1 Fe1 C1 N1 180.000(8) 105_666 . . . ?
C1 Fe1 C1 N1 0.0 5 . . 17_556 ?
C1 Fe1 C1 N1 0.000(10) 105_666 . . 98_556 ?
C1 Fe1 C1 N1 -90.000(9) 5 . . . ?
C1 Fe1 C1 N1 90.0 9 . . 17_556 ?
C1 Fe1 C1 N1 -90.000(9) 101_666 . . 98_556 ?
C1 Fe1 C1 N1 90.000(1) 105_666 . . 114_566 ?
C1 Fe1 C1 N1 0.000(8) 9 . . . ?
C1 Fe1 C1 N1 180.0 5 . . 114_566 ?
C1 Fe1 C1 N1 90.000(8) 101_666 . . . ?
C1 Fe1 C1 N1 -90.000(1) 105_666 . . 17_556 ?
C1 Fe1 C1 N1 180.0 101_666 . . 17_556 ?
N2 C2 C3 C4 30.5(3) . . . . ?
C2 N2 C4 C3 31.8(3) . . . . ?
C2 C3 C4 N2 -30.5(3) . . . . ?
C4 N2 C2 C3 -31.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.504
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_fm-3m
_database_code_depnum_ccdc_archive 'CCDC 2352610'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Fe2 N12 Rb2, 4(C3 H8 N)'
_chemical_formula_sum            'C24 H32 Fe2 N16 Rb2'
_chemical_formula_weight         827.29
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   12.0140(2)
_cell_length_b                   12.0140(2)
_cell_length_c                   12.0140(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1734.06(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    851
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      30.7320
_cell_measurement_theta_min      3.3920
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62691
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1775
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.819
_diffrn_reflns_theta_min         3.392
_diffrn_ambient_temperature      373.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                153
_reflns_number_total             165
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         165
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      0.802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+15.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4 = C2-C3
 1.54 with sigma of 0.001
 N2-C4 = N2-C2
 1.48 with sigma of 0.001
 N2-C3
 2 with sigma of 0.002
 C4-C2
 2.1 with sigma of 0.002
 C3-C4 \\sim C2-C3
 with sigma of 0.02
 N2-C2 \\sim N2-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim N2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(N1)
3. Rigid body (RIGU) restrains
 C2, C3, C4, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.125) N2(0.0417) H2A(0.0417) H2B(0.0417) C2(0.0417)
 H2C(0.0417) H2D(0.0417) C3(0.0417) H3A(0.0417) H3B(0.0417) C4(0.0417)
 H4A(0.0417) H4B(0.0417)
5.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.000000 0.500000 0.500000 0.0342(5) Uani 1 48 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0221(5) Uani 1 48 d S T P . .
N1 N 0.2443(8) 0.500000 0.4701(8) 0.0502(16) Uani 0.25 2 d S T P . .
C1 C 0.3397(6) 0.500000 0.500000 0.0502(16) Uani 1 8 d S T P . .
N2 N 0.215(2) 0.737(2) 0.1683(14) 0.033(5) Uani 0.0417 1 d D U P A -1
H2A H 0.184607 0.697854 0.113144 0.040 Uiso 0.0417 1 calc R U P A -1
H2B H 0.238455 0.802862 0.144054 0.040 Uiso 0.0417 1 calc R U P A -1
C2 C 0.300(3) 0.675(2) 0.2319(17) 0.033(5) Uani 0.0417 1 d D U P A -1
H2C H 0.376289 0.689600 0.210197 0.040 Uiso 0.0417 1 calc R U P A -1
H2D H 0.285735 0.595431 0.239001 0.040 Uiso 0.0417 1 calc R U P A -1
C3 C 0.2567(19) 0.746(3) 0.3292(17) 0.033(5) Uani 0.0417 1 d D U P A -1
H3A H 0.256823 0.708357 0.400651 0.040 Uiso 0.0417 1 calc R U P A -1
H3B H 0.290386 0.819162 0.334290 0.040 Uiso 0.0417 1 calc R U P A -1
C4 C 0.1438(15) 0.744(4) 0.2686(19) 0.033(5) Uani 0.0417 1 d D U P A -1
H4A H 0.098847 0.678340 0.282916 0.040 Uiso 0.0417 1 calc R U P A -1
H4B H 0.100672 0.811873 0.274960 0.040 Uiso 0.0417 1 calc R U P A -1


_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
Rb1 N1 2.957(10) 165_565 ?
Rb1 N1 2.957(10) 174 ?
Rb1 N1 2.957(10) 69_455 ?
Rb1 N1 2.957(10) 58 ?
Rb1 N1 2.957(10) 18 ?
Rb1 N1 2.957(10) 2_565 ?
Rb1 N1 2.957(10) 85_456 ?
Rb1 N1 2.957(10) 98_556 ?
Rb1 N1 2.957(10) 181 ?
Rb1 N1 2.957(10) 154_465 ?
Rb1 N1 2.957(10) 78_456 ?
Rb1 N1 2.957(10) 114_566 ?
Fe1 C1 1.925(7) . ?
Fe1 C1 1.925(7) 5 ?
Fe1 C1 1.925(7) 101_666 ?
Fe1 C1 1.925(7) 97_666 ?
Fe1 C1 1.925(7) 9 ?
Fe1 C1 1.925(7) 105_666 ?
N1 N1 0.508(14) 114_566 ?
N1 N1 0.72(2) 98_556 ?
N1 N1 0.508(14) 17_556 ?
N1 C1 1.201(11) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.4799(12) . ?
N2 C4 1.4800(12) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.5400(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5400(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 Rb1 N1 180.0 165_565 69_455 ?
N1 Rb1 N1 83.08(19) 98_556 174 ?
N1 Rb1 N1 90.84(5) 18 154_465 ?
N1 Rb1 N1 103.9(4) 85_456 58 ?
N1 Rb1 N1 180.0(4) 181 85_456 ?
N1 Rb1 N1 83.08(19) 2_565 78_456 ?
N1 Rb1 N1 83.08(19) 2_565 58 ?
N1 Rb1 N1 83.08(19) 78_456 58 ?
N1 Rb1 N1 83.08(19) 114_566 85_456 ?
N1 Rb1 N1 83.08(19) 18 181 ?
N1 Rb1 N1 170.2(3) 69_455 154_465 ?
N1 Rb1 N1 83.08(19) 98_556 154_465 ?
N1 Rb1 N1 76.1(4) 85_456 154_465 ?
N1 Rb1 N1 89.16(5) 165_565 174 ?
N1 Rb1 N1 96.92(19) 174 58 ?
N1 Rb1 N1 180.0 154_465 58 ?
N1 Rb1 N1 9.8(3) 114_566 98_556 ?
N1 Rb1 N1 89.16(5) 2_565 181 ?
N1 Rb1 N1 180.0(4) 2_565 98_556 ?
N1 Rb1 N1 96.92(19) 18 85_456 ?
N1 Rb1 N1 96.92(19) 165_565 18 ?
N1 Rb1 N1 89.16(5) 69_455 78_456 ?
N1 Rb1 N1 83.08(19) 69_455 18 ?
N1 Rb1 N1 96.92(19) 2_565 154_465 ?
N1 Rb1 N1 180.0 114_566 18 ?
N1 Rb1 N1 76.1(4) 18 78_456 ?
N1 Rb1 N1 9.8(3) 2_565 18 ?
N1 Rb1 N1 90.84(5) 114_566 58 ?
N1 Rb1 N1 170.2(3) 98_556 18 ?
N1 Rb1 N1 76.1(4) 114_566 174 ?
N1 Rb1 N1 103.9(4) 69_455 98_556 ?
N1 Rb1 N1 83.08(19) 165_565 114_566 ?
N1 Rb1 N1 180.0 78_456 174 ?
N1 Rb1 N1 96.92(19) 114_566 181 ?
N1 Rb1 N1 83.08(19) 165_565 85_456 ?
N1 Rb1 N1 96.92(19) 69_455 85_456 ?
N1 Rb1 N1 90.84(5) 2_565 85_456 ?
N1 Rb1 N1 90.84(5) 98_556 181 ?
N1 Rb1 N1 76.1(4) 69_455 2_565 ?
N1 Rb1 N1 89.16(5) 98_556 85_456 ?
N1 Rb1 N1 170.2(3) 78_456 85_456 ?
N1 Rb1 N1 90.84(5) 165_565 78_456 ?
N1 Rb1 N1 9.8(3) 174 85_456 ?
N1 Rb1 N1 9.8(3) 165_565 154_465 ?
N1 Rb1 N1 89.16(5) 114_566 154_465 ?
N1 Rb1 N1 103.9(4) 114_566 78_456 ?
N1 Rb1 N1 170.2(3) 114_566 2_565 ?
N1 Rb1 N1 96.92(19) 69_455 114_566 ?
N1 Rb1 N1 103.9(4) 181 154_465 ?
N1 Rb1 N1 96.92(19) 98_556 78_456 ?
N1 Rb1 N1 96.92(19) 78_456 154_465 ?
N1 Rb1 N1 83.08(19) 174 154_465 ?
N1 Rb1 N1 170.2(3) 165_565 58 ?
N1 Rb1 N1 9.8(3) 181 78_456 ?
N1 Rb1 N1 76.1(4) 165_565 98_556 ?
N1 Rb1 N1 9.8(3) 69_455 58 ?
N1 Rb1 N1 96.92(19) 98_556 58 ?
N1 Rb1 N1 90.84(5) 69_455 174 ?
N1 Rb1 N1 89.16(5) 18 58 ?
N1 Rb1 N1 76.1(4) 181 58 ?
N1 Rb1 N1 96.92(19) 2_565 174 ?
N1 Rb1 N1 96.92(19) 165_565 181 ?
N1 Rb1 N1 83.08(19) 69_455 181 ?
N1 Rb1 N1 103.9(4) 165_565 2_565 ?
N1 Rb1 N1 170.2(3) 181 174 ?
N1 Rb1 N1 103.9(4) 18 174 ?
C1 Fe1 C1 90.000(1) . 105_666 ?
C1 Fe1 C1 90.000(1) 97_666 5 ?
C1 Fe1 C1 90.000(1) . 5 ?
C1 Fe1 C1 180.0 105_666 9 ?
C1 Fe1 C1 90.0 5 9 ?
C1 Fe1 C1 90.000(1) 105_666 101_666 ?
C1 Fe1 C1 90.000(1) 97_666 101_666 ?
C1 Fe1 C1 90.000(1) 105_666 5 ?
C1 Fe1 C1 180.0 5 101_666 ?
C1 Fe1 C1 90.000(1) 105_666 97_666 ?
C1 Fe1 C1 90.000(1) . 9 ?
C1 Fe1 C1 90.0 . 101_666 ?
C1 Fe1 C1 90.000(1) 97_666 9 ?
C1 Fe1 C1 180.0 . 97_666 ?
C1 Fe1 C1 90.0 101_666 9 ?
N1 N1 Rb1 83.03(19) 98_556 . ?
N1 N1 Rb1 85.07(14) 114_566 . ?
N1 N1 Rb1 85.07(14) 17_556 . ?
N1 N1 N1 44.997(2) 17_556 98_556 ?
N1 N1 N1 89.994(5) 114_566 17_556 ?
N1 N1 N1 44.997(5) 114_566 98_556 ?
N1 N1 C1 77.8(3) 114_566 . ?
N1 N1 C1 77.8(3) 17_556 . ?
N1 N1 C1 72.6(5) 98_556 . ?
C1 N1 Rb1 155.6(7) . . ?
N1 C1 Fe1 162.6(5) 98_556 . ?
N1 C1 Fe1 162.6(5) 114_566 . ?
N1 C1 Fe1 162.6(5) 17_556 . ?
N1 C1 Fe1 162.6(5) . . ?
N1 C1 N1 24.4(7) 98_556 114_566 ?
N1 C1 N1 24.4(7) . 114_566 ?
N1 C1 N1 24.4(7) . 17_556 ?
N1 C1 N1 34.8(10) . 98_556 ?
N1 C1 N1 24.4(7) 17_556 98_556 ?
N1 C1 N1 34.8(10) 17_556 114_566 ?
H2A N2 H2B 110.8 . . ?
C2 N2 H2A 113.6 . . ?
C2 N2 H2B 113.6 . . ?
C2 N2 C4 90.39(14) . . ?
C4 N2 H2A 113.6 . . ?
C4 N2 H2B 113.6 . . ?
N2 C2 H2C 114.8 . . ?
N2 C2 H2D 114.8 . . ?
N2 C2 C3 82.93(13) . . ?
H2C C2 H2D 111.9 . . ?
C3 C2 H2C 114.8 . . ?
C3 C2 H2D 114.8 . . ?
C2 C3 H3A 114.3 . . ?
C2 C3 H3B 114.3 . . ?
H3A C3 H3B 111.5 . . ?
C4 C3 C2 85.98(13) . . ?
C4 C3 H3A 114.3 . . ?
C4 C3 H3B 114.3 . . ?
N2 C4 C3 82.93(13) . . ?
N2 C4 H4A 114.8 . . ?
N2 C4 H4B 114.8 . . ?
C3 C4 H4A 114.8 . . ?
C3 C4 H4B 114.8 . . ?
H4A C4 H4B 111.9 . . ?

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
Rb1 N1 C1 Fe1 180.000(1) . . . . ?
Rb1 N1 C1 N1 46.34(8) . . . 17_556 ?
Rb1 N1 C1 N1 0.000(2) . . . 98_556 ?
Rb1 N1 C1 N1 -46.34(7) . . . 114_566 ?
N1 N1 C1 Fe1 -133.66(8) 114_566 . . . ?
N1 N1 C1 Fe1 133.66(8) 17_556 . . . ?
N1 N1 C1 Fe1 180.000(3) 98_556 . . . ?
N1 N1 C1 N1 -46.34(7) 98_556 . . 114_566 ?
N1 N1 C1 N1 46.34(8) 98_556 . . 17_556 ?
N1 N1 C1 N1 -92.67(15) 17_556 . . 114_566 ?
N1 N1 C1 N1 -46.34(8) 17_556 . . 98_556 ?
N1 N1 C1 N1 46.34(8) 114_566 . . 98_556 ?
N1 N1 C1 N1 92.67(15) 114_566 . . 17_556 ?
N2 C2 C3 C4 30.5(3) . . . . ?
C2 N2 C4 C3 31.8(3) . . . . ?
C2 C3 C4 N2 -30.5(3) . . . . ?
C4 N2 C2 C3 -31.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cya_rbfecn6_173k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352609'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe N6 Rb, 2(C3 H8 N)'
_chemical_formula_sum            'C12 H16 Fe N8 Rb'
_chemical_formula_weight         413.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Rb Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.0338(4)
_cell_length_b                   8.5636(3)
_cell_length_c                   14.7882(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.417(3)
_cell_angle_gamma                90
_cell_volume                     1665.59(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.409
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    10.873
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.301
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  67.00   0.50    0.16    --   45.20-141.00-148.00   50
  2  ω     32.00  97.00   0.50    0.16    --   45.20-129.00  23.00  130
  3  ω    -31.00  26.00   0.50    0.16    --   45.20 -19.00  90.00  114
  4  ω     36.00  70.00   0.50    0.64    --  108.36 -61.00-120.00   68
  5  ω     37.00  77.00   0.50    0.64    --  108.36 -94.00-150.00   80
  6  ω     48.00  75.00   0.50    0.64    --  108.36-125.00 -90.00   54
  7  ω     80.00 122.00   0.50    0.64    --  108.36-141.00-148.00   84
  8  ω     51.00  76.00   0.50    0.64    --  108.36-129.00  23.00   50
  9  ω     50.00  76.00   0.50    0.64    --  108.36-125.00  60.00   52
 10  ω     82.00 110.00   0.50    0.64    --  108.36-125.00  60.00   56
 11  ω     93.00 118.00   0.50    0.64    --  108.36  61.00   0.00   50
 12  ω    120.00 175.00   0.50    0.64    --  108.36  61.00   0.00  110
 13  ω     69.00 138.00   0.50    0.64    --  108.36 141.00 -90.00  138
 14  ω     82.00 175.00   0.50    0.64    --  108.36 125.00 -60.00  186
 15  ω    103.00 128.00   0.50    0.64    --  108.36 129.00  97.00   50
 16  ω     -1.00  33.00   0.50    0.16    --  -45.20  19.00-120.00   68
 17  ω    -24.00  31.00   0.50    0.16    --  -45.20  19.00 120.00  110
 18  ω    -64.00 -38.00   0.50    0.16    --  -45.20 129.00  97.00   52
 19  ω   -113.00 -71.00   0.50    0.64    -- -102.00 129.00  97.00   84
 20  ω   -119.00 -28.00   0.50    0.64    -- -102.00 135.00 -45.85  182
 21  ω    -90.00 -29.00   0.50    0.64    -- -102.00 141.00 -90.00  122
 22  ω   -112.00 -70.00   0.50    0.64    -- -102.00 125.00-150.00   84
 23  ω    -66.00 -31.00   0.50    0.64    -- -102.00 125.00-150.00   70
 24  ω   -163.00 -95.00   0.50    0.64    -- -102.00 -30.00-150.00  136
 25  ω   -142.00-117.00   0.50    0.64    -- -102.00-141.00-148.00   50
 26  ω   -104.00 -77.00   0.50    0.16    --  -45.20-141.00-148.00   54
 27  ω   -106.00 -72.00   0.50    0.16    --  -45.20-129.00  23.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0920691000
_diffrn_orient_matrix_UB_12      -0.0889424000
_diffrn_orient_matrix_UB_13      0.0691677000
_diffrn_orient_matrix_UB_21      -0.0497680000
_diffrn_orient_matrix_UB_22      -0.1562128000
_diffrn_orient_matrix_UB_23      -0.0432027000
_diffrn_orient_matrix_UB_31      0.0525676000
_diffrn_orient_matrix_UB_32      0.0076945000
_diffrn_orient_matrix_UB_33      -0.0755533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2830
_reflns_number_total             3370
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+31.9073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.2810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C8-C7 = C9-C8 = C12-C11 = C11-C10
 1.54 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(N5)
Uanis(N4) = Uanis(C4)
3.a Secondary CH2 refined with riding coordinates:
 N7(H7A,H7B), C7(H7C,H7D), C8(H8A,H8B), C9(H9A,H9B), N8(H8C,H8D), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.25137(7) 0.49815(10) 0.24239(6) 0.0243(3) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0125(5) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0118(4) Uani 1 2 d S . P . .
N1 N 0.1740(6) 0.7065(10) 0.6301(6) 0.0322(19) Uani 1 1 d . . . . .
N2 N 0.1073(7) 0.4912(10) 0.3478(7) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.0938(6) 0.1874(10) 0.5945(6) 0.0323(19) Uani 1 1 d . . . . .
N4 N 0.4072(6) 0.2759(9) 0.3646(5) 0.0270(13) Uani 1 1 d . . . . .
N5 N 0.6025(6) 0.2416(9) 0.6610(5) 0.0262(13) Uani 1 1 d . . . . .
N6 N 0.6810(7) 0.0273(10) 0.4282(7) 0.0326(19) Uani 1 1 d . . . . .
C1 C 0.1093(6) 0.6284(10) 0.5832(6) 0.0201(17) Uani 1 1 d . . . . .
C2 C 0.0683(6) 0.4932(9) 0.4041(7) 0.0189(18) Uani 1 1 d . . . . .
C3 C 0.0625(6) 0.3061(10) 0.5606(6) 0.0189(17) Uani 1 1 d . . . . .
C4 C 0.4379(7) 0.1710(11) 0.4157(6) 0.0270(13) Uani 1 1 d . . . . .
C5 C 0.5650(7) 0.1485(11) 0.6015(7) 0.0262(13) Uani 1 1 d . . . . .
C6 C 0.6150(7) 0.0152(10) 0.4555(6) 0.0224(19) Uani 1 1 d . . . . .
N7 N 0.3792(6) 0.6231(10) 0.6346(6) 0.0293(18) Uani 1 1 d . . . . .
H7A H 0.331430 0.681886 0.647431 0.035 Uiso 1 1 calc R U . . .
H7B H 0.439154 0.675862 0.650517 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3444(8) 0.5594(12) 0.5359(7) 0.036(2) Uani 1 1 d D . . . .
H7C H 0.396113 0.565321 0.504461 0.044 Uiso 1 1 calc R U . . .
H7D H 0.278663 0.603080 0.493457 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3352(8) 0.3973(10) 0.5760(7) 0.036(2) Uani 1 1 d D . . . .
H8A H 0.264340 0.364458 0.564456 0.044 Uiso 1 1 calc R U . . .
H8B H 0.373415 0.314796 0.556278 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3902(9) 0.4620(14) 0.6769(6) 0.041(3) Uani 1 1 d D . . . .
H9A H 0.352873 0.446374 0.721980 0.049 Uiso 1 1 calc R U . . .
H9B H 0.461609 0.426638 0.706025 0.049 Uiso 1 1 calc R U . . .
N8 N 0.8831(6) 0.0547(10) 0.5756(6) 0.0296(18) Uani 1 1 d . . . . .
H8C H 0.831852 0.064186 0.517651 0.035 Uiso 1 1 calc R U . . .
H8D H 0.942477 0.093033 0.572672 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8568(10) 0.1160(12) 0.6600(9) 0.046(3) Uani 1 1 d D . . . .
H10A H 0.794436 0.180736 0.640605 0.055 Uiso 1 1 calc R U . . .
H10B H 0.913853 0.170176 0.709201 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8403(8) -0.0511(12) 0.6877(7) 0.037(2) Uani 1 1 d D . . . .
H11A H 0.878234 -0.077599 0.755969 0.044 Uiso 1 1 calc R U . . .
H11B H 0.768018 -0.082251 0.668317 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8923(10) -0.1028(15) 0.6179(7) 0.045(3) Uani 1 1 d D . . . .
H12A H 0.963602 -0.136389 0.650513 0.053 Uiso 1 1 calc R U . . .
H12B H 0.853594 -0.183192 0.571441 0.053 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
Rb1 N1 3.013(8) 4_575 ?
Rb1 N2 2.954(9) . ?
Rb1 N3 2.971(8) 4_565 ?
Rb1 N4 2.986(8) . ?
Rb1 N5 3.028(8) 3_666 ?
Rb1 N6 3.000(9) 2_655 ?
Fe1 C1 1.939(8) 3_566 ?
Fe1 C1 1.939(9) . ?
Fe1 C2 1.969(9) 3_566 ?
Fe1 C2 1.969(9) . ?
Fe1 C3 1.945(9) 3_566 ?
Fe1 C3 1.945(9) . ?
Fe2 C4 1.923(9) . ?
Fe2 C4 1.923(9) 3_656 ?
Fe2 C5 1.936(9) 3_656 ?
Fe2 C5 1.936(9) . ?
Fe2 C6 1.948(10) . ?
Fe2 C6 1.948(10) 3_656 ?
N1 C1 1.145(11) . ?
N2 C2 1.145(13) . ?
N3 C3 1.150(12) . ?
N4 C4 1.156(12) . ?
N5 C5 1.168(12) . ?
N6 C6 1.136(13) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C7 1.473(12) . ?
N7 C9 1.501(13) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.532(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
N8 C10 1.514(14) . ?
N8 C12 1.474(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 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
N1 Rb1 N5 72.3(2) 4_575 3_666 ?
N2 Rb1 N1 97.3(2) . 4_575 ?
N2 Rb1 N3 84.7(2) . 4_565 ?
N2 Rb1 N4 99.2(2) . . ?
N2 Rb1 N5 104.0(2) . 3_666 ?
N2 Rb1 N6 157.2(3) . 2_655 ?
N3 Rb1 N1 90.6(2) 4_565 4_575 ?
N3 Rb1 N4 107.7(2) 4_565 . ?
N3 Rb1 N5 161.6(2) 4_565 3_666 ?
N3 Rb1 N6 78.4(2) 4_565 2_655 ?
N4 Rb1 N1 156.3(2) . 4_575 ?
N4 Rb1 N5 87.2(2) . 3_666 ?
N4 Rb1 N6 100.5(2) . 2_655 ?
N6 Rb1 N1 68.0(2) 2_655 4_575 ?
N6 Rb1 N5 88.5(2) 2_655 3_666 ?
C1 Fe1 C1 180.0 . 3_566 ?
C1 Fe1 C2 90.1(3) 3_566 . ?
C1 Fe1 C2 89.9(3) 3_566 3_566 ?
C1 Fe1 C2 90.1(3) . 3_566 ?
C1 Fe1 C2 89.9(3) . . ?
C1 Fe1 C3 86.4(3) . 3_566 ?
C1 Fe1 C3 93.6(3) . . ?
C1 Fe1 C3 93.6(3) 3_566 3_566 ?
C1 Fe1 C3 86.4(3) 3_566 . ?
C2 Fe1 C2 180.0(3) 3_566 . ?
C3 Fe1 C2 93.0(3) . . ?
C3 Fe1 C2 93.0(3) 3_566 3_566 ?
C3 Fe1 C2 87.0(3) 3_566 . ?
C3 Fe1 C2 87.0(3) . 3_566 ?
C3 Fe1 C3 180.0 3_566 . ?
C4 Fe2 C4 180.0 . 3_656 ?
C4 Fe2 C5 90.8(4) 3_656 . ?
C4 Fe2 C5 89.2(4) 3_656 3_656 ?
C4 Fe2 C5 90.8(4) . 3_656 ?
C4 Fe2 C5 89.2(4) . . ?
C4 Fe2 C6 91.6(4) . 3_656 ?
C4 Fe2 C6 88.4(4) . . ?
C4 Fe2 C6 88.4(4) 3_656 3_656 ?
C4 Fe2 C6 91.6(4) 3_656 . ?
C5 Fe2 C5 180.0 . 3_656 ?
C5 Fe2 C6 90.2(4) . 3_656 ?
C5 Fe2 C6 89.8(4) 3_656 3_656 ?
C5 Fe2 C6 89.8(4) . . ?
C5 Fe2 C6 90.2(4) 3_656 . ?
C6 Fe2 C6 180.0 3_656 . ?
C1 N1 Rb1 151.7(7) . 4_576 ?
C2 N2 Rb1 166.6(8) . . ?
C3 N3 Rb1 150.1(8) . 4_566 ?
C4 N4 Rb1 156.7(7) . . ?
C5 N5 Rb1 155.7(7) . 3_666 ?
C6 N6 Rb1 145.8(8) . 2_645 ?
N1 C1 Fe1 178.0(8) . . ?
N2 C2 Fe1 179.1(8) . . ?
N3 C3 Fe1 175.9(8) . . ?
N4 C4 Fe2 175.2(9) . . ?
N5 C5 Fe2 178.0(8) . . ?
N6 C6 Fe2 178.3(8) . . ?
H7A N7 H7B 110.7 . . ?
C7 N7 H7A 113.4 . . ?
C7 N7 H7B 113.4 . . ?
C7 N7 C9 91.3(7) . . ?
C9 N7 H7A 113.4 . . ?
C9 N7 H7B 113.4 . . ?
N7 C7 H7C 113.7 . . ?
N7 C7 H7D 113.7 . . ?
N7 C7 C8 89.7(6) . . ?
H7C C7 H7D 110.9 . . ?
C8 C7 H7C 113.7 . . ?
C8 C7 H7D 113.7 . . ?
C7 C8 H8A 114.0 . . ?
C7 C8 H8B 114.0 . . ?
H8A C8 H8B 111.2 . . ?
C9 C8 C7 88.2(7) . . ?
C9 C8 H8A 114.0 . . ?
C9 C8 H8B 114.0 . . ?
N7 C9 C8 89.0(7) . . ?
N7 C9 H9A 113.8 . . ?
N7 C9 H9B 113.8 . . ?
C8 C9 H9A 113.8 . . ?
C8 C9 H9B 113.8 . . ?
H9A C9 H9B 111.0 . . ?
H8C N8 H8D 111.1 . . ?
C10 N8 H8C 113.9 . . ?
C10 N8 H8D 113.9 . . ?
C12 N8 H8C 113.9 . . ?
C12 N8 H8D 113.9 . . ?
C12 N8 C10 88.7(7) . . ?
N8 C10 H10A 113.6 . . ?
N8 C10 H10B 113.6 . . ?
N8 C10 C11 90.0(7) . . ?
H10A C10 H10B 110.9 . . ?
C11 C10 H10A 113.6 . . ?
C11 C10 H10B 113.6 . . ?
C10 C11 H11A 114.2 . . ?
C10 C11 H11B 114.2 . . ?
H11A C11 H11B 111.4 . . ?
C12 C11 C10 86.4(8) . . ?
C12 C11 H11A 114.2 . . ?
C12 C11 H11B 114.2 . . ?
N8 C12 C11 91.7(8) . . ?
N8 C12 H12A 113.3 . . ?
N8 C12 H12B 113.3 . . ?
C11 C12 H12A 113.3 . . ?
C11 C12 H12B 113.3 . . ?
H12A C12 H12B 110.7 . . ?

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
N7 C7 C8 C9 -10.0(8) . . . . ?
C7 N7 C9 C8 -10.2(8) . . . . ?
C7 C8 C9 N7 9.8(8) . . . . ?
C9 N7 C7 C8 10.2(8) . . . . ?
N8 C10 C11 C12 13.1(8) . . . . ?
C10 N8 C12 C11 13.6(8) . . . . ?
C10 C11 C12 N8 -13.4(8) . . . . ?
C12 N8 C10 C11 -13.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# 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_cya_csfecn6_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352612'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cs Fe N6, 2(C3 H8 N)'
_chemical_formula_sum            'C12 H16 Cs Fe N8'
_chemical_formula_weight         461.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cs Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.3722(10)
_cell_length_b                   8.6742(4)
_cell_length_c                   15.0692(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.484(7)
_cell_angle_gamma                90
_cell_volume                     1771.05(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    298.17(10)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      5.9580
_shelx_estimated_absorpt_T_max   0.210
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    22.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'dull reddish brown'
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11388
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.502
_diffrn_reflns_theta_min         3.262
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.17(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  71.00   0.50    1.50    --  108.36 -61.00 150.00   56
  2  ω     43.00  68.00   0.50    1.50    --  108.36 -61.00 120.00   50
  3  ω     39.00 103.00   0.50    1.50    --  108.36 -77.00 -60.00  128
  4  ω     89.00 134.00   0.50    1.50    --  108.36  22.00-151.00   90
  5  ω     28.00 118.00   0.50    0.50    --   45.20  22.00-151.00  180
  6  ω    -32.00  17.00   0.50    0.50    --   45.20 -22.00  42.00   98
  7  ω     41.00  70.00   0.50    1.50    --  108.36-125.00 -60.00   58
  8  ω     79.00 104.00   0.50    1.50    --  108.36-125.00 -60.00   50
  9  ω     35.00  97.00   0.50    1.50    --  108.36 -94.00 -90.00  124
 10  ω     55.00  81.00   0.50    1.50    --  108.36 -94.00-120.00   52
 11  ω    -39.00  26.00   0.50    0.50    --  -45.20  37.00   0.00  130
 12  ω    -38.00  28.00   0.50    0.50    --  -45.20  37.00 -60.00  132
 13  ω    -22.00   4.00   0.50    0.50    --  -45.20  22.00-151.00   52
 14  ω    -55.00 -28.00   0.50    1.50    -- -102.00  61.00 -60.00   54
 15  ω    -59.00 -32.00   0.50    1.50    -- -102.00  61.00 -30.00   54
 16  ω    -58.00 -28.00   0.50    1.50    -- -102.00  61.00   0.00   60
 17  ω    -62.00 -28.00   0.50    1.50    -- -102.00  61.00  30.00   68
 18  ω    -69.00 -42.00   0.50    1.50    -- -102.00  61.00-180.00   54
 19  ω    -65.00 -35.00   0.50    1.50    -- -102.00  61.00  60.00   60
 20  ω    -65.00 -39.00   0.50    1.50    -- -102.00  61.00  90.00   52
 21  ω    -66.00 -32.00   0.50    1.50    -- -102.00  61.00 150.00   68
 22  ω   -108.00 -79.00   0.50    0.50    --  -45.20 -22.00  42.00   58
 23  ω    -50.00 -25.00   0.50    0.50    --  -45.20 -22.00  42.00   50
 24  ω   -127.00 -78.00   0.50    1.50    -- -102.00 -15.00 120.00   98
 25  ω   -175.00-136.00   0.50    1.50    -- -102.00 -15.00 120.00   78
 26  ω   -175.00 -86.00   0.50    1.50    -- -102.00 -22.00  42.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0797611000
_diffrn_orient_matrix_UB_12      -0.0298623000
_diffrn_orient_matrix_UB_13      -0.0961708000
_diffrn_orient_matrix_UB_21      0.0742778000
_diffrn_orient_matrix_UB_22      0.0422394000
_diffrn_orient_matrix_UB_23      -0.0498885000
_diffrn_orient_matrix_UB_31      0.0325271000
_diffrn_orient_matrix_UB_32      -0.1698509000
_diffrn_orient_matrix_UB_33      0.0046144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2310
_reflns_number_total             3525
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.388
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B), N12(H12A,H12B), C11(H11A,H11B), C15(H15A,H15B), C14(H14A,H14B),
 C9(H9A,H9B), C13(H13A,H13B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.74451(4) 0.99557(5) 0.75879(4) 0.0423(3) Uani 1 1 d . . . . .
Fe2 Fe 1.000000 0.500000 1.000000 0.0304(4) Uani 1 2 d S . P . .
Fe3 Fe 0.500000 0.500000 0.500000 0.0309(4) Uani 1 2 d S . P . .
C5 C 0.9400(7) 0.6931(10) 0.9441(7) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.5541(7) 0.6718(9) 0.5832(6) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.5799(7) 0.7754(10) 0.6324(6) 0.059(2) Uani 1 1 d . . . . .
N8 N 0.3753(6) 0.8872(11) 0.6293(6) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.330233 0.828795 0.641748 0.063 Uiso 1 1 calc R U . . .
H8B H 0.433281 0.839161 0.645467 0.063 Uiso 1 1 calc R U . . .
N12 N 0.8850(8) 0.4428(12) 0.5829(7) 0.068(3) Uani 1 1 d . . . . .
H12A H 0.941493 0.402282 0.581873 0.081 Uiso 1 1 calc R U . . .
H12B H 0.837896 0.433940 0.527021 0.081 Uiso 1 1 calc R U . . .
N4 N 0.9144(7) 0.8123(8) 0.9125(6) 0.056(2) Uani 1 1 d . . . . .
N16 N 0.6871(7) 0.4656(10) 0.4455(7) 0.054(2) Uani 1 1 d . . . . .
N18 N 0.4080(7) 0.7277(10) 0.3348(6) 0.059(2) Uani 1 1 d . . . . .
C21 C 1.1106(7) 0.6188(9) 1.0810(6) 0.0377(19) Uani 1 1 d . . . . .
C19 C 0.4428(7) 0.6427(9) 0.3958(6) 0.040(2) Uani 1 1 d . . . . .
N22 N 0.8963(9) 0.9891(10) 0.6499(9) 0.071(3) Uani 1 1 d . . . . .
C17 C 0.6178(7) 0.4827(9) 0.4654(7) 0.0392(19) Uani 1 1 d . . . . .
C23 C 0.9343(8) 0.5086(9) 1.0937(7) 0.044(2) Uani 1 1 d . . . . .
N20 N 0.8253(7) 1.3074(9) 0.8739(7) 0.061(2) Uani 1 1 d . . . . .
C11 C 0.3811(12) 1.0422(16) 0.6662(12) 0.083(4) Uani 1 1 d . . . . .
H11A H 0.448274 1.078276 0.695629 0.100 Uiso 1 1 calc R U . . .
H11B H 0.342894 1.056795 0.707784 0.100 Uiso 1 1 calc R U . . .
C15 C 0.8550(12) 0.3893(13) 0.6624(10) 0.073(4) Uani 1 1 d . . . . .
H15A H 0.906243 0.333117 0.709885 0.088 Uiso 1 1 calc R U . . .
H15B H 0.793420 0.332217 0.643107 0.088 Uiso 1 1 calc R U . . .
C14 C 0.8445(11) 0.5519(16) 0.6884(8) 0.072(3) Uani 1 1 d . . . . .
H14A H 0.776693 0.587115 0.670794 0.086 Uiso 1 1 calc R U . . .
H14B H 0.880969 0.576467 0.753578 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3429(11) 0.9486(16) 0.5333(9) 0.076(4) Uani 1 1 d . . . . .
H9A H 0.280682 0.906079 0.492975 0.091 Uiso 1 1 calc R U . . .
H9B H 0.392768 0.943009 0.503106 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8949(12) 0.5971(15) 0.6221(9) 0.079(4) Uani 1 1 d . . . . .
H13A H 0.859327 0.674529 0.577054 0.095 Uiso 1 1 calc R U . . .
H13B H 0.962902 0.628161 0.652772 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3335(12) 1.1049(14) 0.5720(11) 0.085(4) Uani 1 1 d . . . . .
H10A H 0.371465 1.184484 0.554417 0.102 Uiso 1 1 calc R U . . .
H10B H 0.265842 1.137565 0.559930 0.102 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
Cs1 N6 3.141(8) . ?
Cs1 N4 3.175(8) . ?
Cs1 N16 3.203(9) 4_576 ?
Cs1 N18 3.240(8) 3_676 ?
Cs1 N22 3.138(11) . ?
Cs1 N20 3.214(8) . ?
Fe2 C5 1.942(9) . ?
Fe2 C5 1.942(9) 3_767 ?
Fe2 C21 1.946(9) . ?
Fe2 C21 1.946(8) 3_767 ?
Fe2 C23 1.945(10) 3_767 ?
Fe2 C23 1.945(10) . ?
Fe3 C7 1.936(9) . ?
Fe3 C7 1.936(9) 3_666 ?
Fe3 C19 1.953(9) 3_666 ?
Fe3 C19 1.953(9) . ?
Fe3 C17 1.936(10) . ?
Fe3 C17 1.936(10) 3_666 ?
C5 N4 1.147(11) . ?
C7 N6 1.145(11) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 C11 1.446(16) . ?
N8 C9 1.465(14) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 C15 1.477(17) . ?
N12 C13 1.451(17) . ?
N16 C17 1.142(13) . ?
N18 C19 1.154(11) . ?
C21 N20 1.141(11) 3_777 ?
N22 C23 1.149(14) 4_575 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.46(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.485(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.469(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
N6 Cs1 N4 112.2(2) . . ?
N6 Cs1 N16 103.5(3) . 4_576 ?
N6 Cs1 N18 85.6(2) . 3_676 ?
N6 Cs1 N20 154.5(3) . . ?
N4 Cs1 N16 76.8(2) . 4_576 ?
N4 Cs1 N18 158.9(2) . 3_676 ?
N4 Cs1 N20 88.6(2) . . ?
N16 Cs1 N18 88.3(2) 4_576 3_676 ?
N16 Cs1 N20 65.8(2) 4_576 . ?
N22 Cs1 N6 100.8(3) . . ?
N22 Cs1 N4 82.7(3) . . ?
N22 Cs1 N16 152.8(3) . 4_576 ?
N22 Cs1 N18 105.9(3) . 3_676 ?
N22 Cs1 N20 96.2(3) . . ?
N20 Cs1 N18 71.4(2) . 3_676 ?
C5 Fe2 C5 180.0 . 3_767 ?
C5 Fe2 C21 88.1(4) 3_767 3_767 ?
C5 Fe2 C21 91.9(4) . 3_767 ?
C5 Fe2 C21 88.1(4) . . ?
C5 Fe2 C21 91.9(4) 3_767 . ?
C5 Fe2 C23 91.7(4) . . ?
C5 Fe2 C23 88.3(4) 3_767 . ?
C5 Fe2 C23 91.7(4) 3_767 3_767 ?
C5 Fe2 C23 88.3(4) . 3_767 ?
C21 Fe2 C21 180.0 . 3_767 ?
C23 Fe2 C21 91.0(4) . . ?
C23 Fe2 C21 91.0(4) 3_767 3_767 ?
C23 Fe2 C21 89.0(4) . 3_767 ?
C23 Fe2 C21 89.0(4) 3_767 . ?
C23 Fe2 C23 180.0(6) 3_767 . ?
C7 Fe3 C7 180.0 . 3_666 ?
C7 Fe3 C19 90.2(4) . . ?
C7 Fe3 C19 90.2(4) 3_666 3_666 ?
C7 Fe3 C19 89.8(4) . 3_666 ?
C7 Fe3 C19 89.8(4) 3_666 . ?
C7 Fe3 C17 92.0(4) 3_666 3_666 ?
C7 Fe3 C17 88.0(4) 3_666 . ?
C7 Fe3 C17 88.0(4) . 3_666 ?
C7 Fe3 C17 92.0(4) . . ?
C19 Fe3 C19 180.0 . 3_666 ?
C17 Fe3 C19 89.8(4) . 3_666 ?
C17 Fe3 C19 90.2(4) 3_666 3_666 ?
C17 Fe3 C19 90.2(4) . . ?
C17 Fe3 C19 89.8(4) 3_666 . ?
C17 Fe3 C17 180.0 . 3_666 ?
N4 C5 Fe2 172.9(9) . . ?
N6 C7 Fe3 175.4(9) . . ?
C7 N6 Cs1 152.3(8) . . ?
H8A N8 H8B 110.9 . . ?
C11 N8 H8A 113.6 . . ?
C11 N8 H8B 113.6 . . ?
C11 N8 C9 90.0(9) . . ?
C9 N8 H8A 113.6 . . ?
C9 N8 H8B 113.6 . . ?
H12A N12 H12B 111.1 . . ?
C15 N12 H12A 113.9 . . ?
C15 N12 H12B 113.9 . . ?
C13 N12 H12A 113.9 . . ?
C13 N12 H12B 113.9 . . ?
C13 N12 C15 88.6(9) . . ?
C5 N4 Cs1 144.8(8) . . ?
C17 N16 Cs1 136.0(8) . 4_575 ?
C19 N18 Cs1 150.5(8) . 3_676 ?
N20 C21 Fe2 177.6(8) 3_777 . ?
N18 C19 Fe3 179.0(10) . . ?
C23 N22 Cs1 165.4(10) 4_575 . ?
N16 C17 Fe3 177.0(8) . . ?
N22 C23 Fe2 178.6(9) 4_576 . ?
C21 N20 Cs1 150.2(8) 3_777 . ?
N8 C11 H11A 113.4 . . ?
N8 C11 H11B 113.4 . . ?
N8 C11 C10 91.4(10) . . ?
H11A C11 H11B 110.7 . . ?
C10 C11 H11A 113.4 . . ?
C10 C11 H11B 113.4 . . ?
N12 C15 H15A 113.7 . . ?
N12 C15 H15B 113.7 . . ?
N12 C15 C14 89.9(9) . . ?
H15A C15 H15B 110.9 . . ?
C14 C15 H15A 113.7 . . ?
C14 C15 H15B 113.7 . . ?
C15 C14 H14A 114.1 . . ?
C15 C14 H14B 114.1 . . ?
H14A C14 H14B 111.2 . . ?
C13 C14 C15 87.6(10) . . ?
C13 C14 H14A 114.1 . . ?
C13 C14 H14B 114.1 . . ?
N8 C9 H9A 113.8 . . ?
N8 C9 H9B 113.8 . . ?
N8 C9 C10 89.1(10) . . ?
H9A C9 H9B 111.0 . . ?
C10 C9 H9A 113.8 . . ?
C10 C9 H9B 113.8 . . ?
N12 C13 C14 91.6(9) . . ?
N12 C13 H13A 113.4 . . ?
N12 C13 H13B 113.4 . . ?
C14 C13 H13A 113.4 . . ?
C14 C13 H13B 113.4 . . ?
H13A C13 H13B 110.7 . . ?
C11 C10 C9 88.1(9) . . ?
C11 C10 H10A 114.0 . . ?
C11 C10 H10B 114.0 . . ?
C9 C10 H10A 114.0 . . ?
C9 C10 H10B 114.0 . . ?
H10A C10 H10B 111.2 . . ?

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
N8 C11 C10 C9 -8.7(12) . . . . ?
N8 C9 C10 C11 8.6(12) . . . . ?
N12 C15 C14 C13 -11.5(11) . . . . ?
C11 N8 C9 C10 -8.6(12) . . . . ?
C15 N12 C13 C14 -11.8(11) . . . . ?
C15 C14 C13 N12 11.7(11) . . . . ?
C9 N8 C11 C10 8.9(12) . . . . ?
C13 N12 C15 C14 11.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.950
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_lmz_fcya_csifecn6_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352617'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H14 Cs F2 Fe N8'
_chemical_formula_sum            'C12 H14 Cs F2 Fe N8'
_chemical_formula_weight         497.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Fe  Cs '
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'
Cs Cs -0.3680 2.1192 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.29732(17)
_cell_length_b                   8.5989(2)
_cell_length_c                   15.0572(3)
_cell_angle_alpha                105.1112(19)
_cell_angle_beta                 90.3127(16)
_cell_angle_gamma                118.838(2)
_cell_volume                     897.53(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    299.97(10)
_cell_measurement_theta_max      31.2290
_cell_measurement_theta_min      2.7500
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72893
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'dull light brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.006
_diffrn_reflns_theta_min         2.763
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  50.00   0.50    0.50    --    5.22  37.00-150.00  114
  2  ω    -13.00  53.00   0.50    0.50    --    5.22  77.00 -90.00  132
  3  ω     38.00  70.00   0.50    0.50    --    5.22  37.00 150.00   64
  4  ω     -7.00  34.00   0.50    0.50    --    5.22  37.00 150.00   82
  5  ω    -62.00  17.00   0.50    0.50    --    5.22 -37.00   0.00  158
  6  ω    -18.00  37.00   0.50    0.50    --    5.22 -99.00  90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0987268000
_diffrn_orient_matrix_UB_12      0.0514052000
_diffrn_orient_matrix_UB_13      0.0091206000
_diffrn_orient_matrix_UB_21      -0.0010539000
_diffrn_orient_matrix_UB_22      0.0773144000
_diffrn_orient_matrix_UB_23      -0.0079075000
_diffrn_orient_matrix_UB_31      -0.0031706000
_diffrn_orient_matrix_UB_32      0.0335831000
_diffrn_orient_matrix_UB_33      0.0478946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4077
_reflns_number_total             4380
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0161(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.4245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim C2 \\sim C18 \\sim C16 \\sim N15: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
2. Others
 Fixed Sof: H2A(0.8) H2B(0.2) F1A(0.75) F1(0.25)
3.a Ternary CH refined with riding coordinates:
 C4(H4), C2(H2A), C2(H2B)
3.b Secondary CH2 refined with riding coordinates:
 N15(H15A,H15B), N6(H6A,H6B), C7(H7A,H7B), C18(H18A,H18B), C16(H16A,H16B),
 C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.25423(2) 1.00493(2) 0.74541(2) 0.03049(6) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 0.500000 1.000000 0.02183(8) Uani 1 2 d S . P . .
Fe3 Fe -0.500000 0.500000 0.500000 0.02136(8) Uani 1 2 d S . P . .
F8 F 0.6387(2) 1.2940(2) 0.69645(13) 0.0715(5) Uani 1 1 d . . . . .
C10 C -0.6581(3) 0.3097(3) 0.55616(13) 0.0305(4) Uani 1 1 d . . . . .
N9 N -0.7603(3) 0.1944(3) 0.58535(14) 0.0475(5) Uani 1 1 d . . . . .
N11 N -0.1991(3) 0.7247(3) 0.67537(13) 0.0470(4) Uani 1 1 d . . . . .
N13 N -0.7176(3) 0.7072(3) 0.56312(14) 0.0482(5) Uani 1 1 d . . . . .
N15 N 0.6726(3) 0.6566(3) 0.84965(16) 0.0541(5) Uani 1 1 d . U . . .
H15A H 0.733340 0.661691 0.800989 0.065 Uiso 1 1 calc R U . . .
H15B H 0.680178 0.581145 0.878064 0.065 Uiso 1 1 calc R U . . .
N20 N -0.4154(3) 0.3191(3) 0.92040(14) 0.0514(5) Uani 1 1 d . . . . .
N22 N 0.0857(3) 0.7465(3) 0.87111(16) 0.0631(6) Uani 1 1 d . . . . .
C12 C -0.3130(3) 0.6419(2) 0.61130(12) 0.0301(4) Uani 1 1 d . . . . .
C23 C 0.0563(3) 0.6563(3) 0.91937(14) 0.0344(4) Uani 1 1 d . . . . .
C21 C -0.2619(3) 0.3792(3) 0.94940(12) 0.0313(4) Uani 1 1 d . . . . .
C14 C -0.6347(3) 0.6315(3) 0.54224(12) 0.0305(4) Uani 1 1 d . . . . .
C4 C 0.7840(3) 1.2618(4) 0.69996(17) 0.0495(5) Uani 1 1 d . . . . .
H4 H 0.818490 1.256632 0.761031 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0414(3) 0.6740(3) 1.09421(14) 0.0341(4) Uani 1 1 d . . . . .
N24 N -0.0703(3) 0.7718(3) 1.15030(17) 0.0608(6) Uani 1 1 d . . . . .
N6 N 0.9067(3) 1.2309(3) 0.57767(15) 0.0534(5) Uani 1 1 d . . . . .
H6A H 1.001330 1.209837 0.569081 0.064 Uiso 1 1 calc R U . . .
H6B H 0.863312 1.239141 0.525919 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9459(3) 1.3875(4) 0.66192(19) 0.0497(6) Uani 1 1 d . . . . .
H7A H 0.932951 1.485557 0.648448 0.060 Uiso 1 1 calc R U . . .
H7B H 1.064928 1.438394 0.699965 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7227(4) 0.8423(4) 0.9137(2) 0.0597(7) Uani 1 1 d . U . . .
H18A H 0.829260 0.944696 0.900334 0.072 Uiso 1 1 calc R U . . .
H18B H 0.737118 0.850918 0.979106 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4818(4) 0.6186(4) 0.8281(2) 0.0662(8) Uani 1 1 d . U . . .
H16A H 0.391785 0.530447 0.856480 0.079 Uiso 1 1 calc R U . . .
H16B H 0.439465 0.583131 0.762060 0.079 Uiso 1 1 calc R U . . .
C5 C 0.7580(5) 1.1000(4) 0.6209(2) 0.0674(8) Uani 1 1 d . . . . .
H5A H 0.635647 1.030555 0.583328 0.081 Uiso 1 1 calc R U . . .
H5B H 0.789907 1.017400 0.639810 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5408(5) 0.8149(5) 0.8780(2) 0.0706(8) Uani 1 1 d . U . . .
H2A H 0.467052 0.829807 0.926760 0.085 Uiso 0.8 1 calc R U P A 1
H2B H 0.466611 0.831994 0.926084 0.085 Uiso 0.2 1 calc R U P B 2
F1A F 0.5713(7) 0.9283(5) 0.8200(4) 0.0931(13) Uani 0.75 1 d . U P C 1
F1 F 0.503(2) 0.8460(18) 0.7945(10) 0.090(3) Uani 0.25 1 d . U P C 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
Cs1 F8 3.1987(16) . ?
Cs1 N9 3.2725(18) 1_665 ?
Cs1 N11 3.3096(19) . ?
Cs1 N13 3.3260(18) 1_655 ?
Cs1 N20 3.2894(19) 1_665 ?
Cs1 N22 3.1142(19) . ?
Cs1 N24 3.1240(19) 2_577 ?
Cs1 F1A 3.263(5) . ?
Cs1 F1 3.150(14) . ?
Fe2 C23 1.9364(18) . ?
Fe2 C23 1.9364(18) 2_567 ?
Fe2 C21 1.9423(19) 2_567 ?
Fe2 C21 1.9423(19) . ?
Fe2 C25 1.9398(19) . ?
Fe2 C25 1.9398(19) 2_567 ?
Fe3 C10 1.9435(18) . ?
Fe3 C10 1.9435(18) 2_466 ?
Fe3 C12 1.9453(18) . ?
Fe3 C12 1.9453(18) 2_466 ?
Fe3 C14 1.9454(18) 2_466 ?
Fe3 C14 1.9454(18) . ?
F8 C4 1.364(3) . ?
C10 N9 1.147(2) . ?
N11 C12 1.146(2) . ?
N13 C14 1.150(2) . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 C18 1.485(4) . ?
N15 C16 1.469(4) . ?
N20 C21 1.150(3) . ?
N22 C23 1.142(3) . ?
C4 H4 0.9800 . ?
C4 C7 1.494(4) . ?
C4 C5 1.498(4) . ?
C25 N24 1.143(3) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C7 1.486(3) . ?
N6 C5 1.505(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C2 1.485(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C2 1.480(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 F1A 1.409(6) . ?
C2 F1 1.415(15) . ?

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
F8 Cs1 N9 61.50(5) . 1_665 ?
F8 Cs1 N11 145.94(5) . . ?
F8 Cs1 N13 82.44(5) . 1_655 ?
F8 Cs1 N20 62.55(5) . 1_665 ?
F8 Cs1 F1A 73.73(9) . . ?
N9 Cs1 N11 85.93(5) 1_665 . ?
N9 Cs1 N13 81.32(5) 1_665 1_655 ?
N9 Cs1 N20 109.88(5) 1_665 1_665 ?
N11 Cs1 N13 83.06(5) . 1_655 ?
N20 Cs1 N11 146.17(5) 1_665 . ?
N20 Cs1 N13 127.75(5) 1_665 1_655 ?
N22 Cs1 F8 143.19(5) . . ?
N22 Cs1 N9 155.31(5) . 1_665 ?
N22 Cs1 N11 69.74(6) . . ?
N22 Cs1 N13 99.22(6) . 1_655 ?
N22 Cs1 N20 89.46(6) . 1_665 ?
N22 Cs1 N24 87.12(7) . 2_577 ?
N22 Cs1 F1A 71.38(11) . . ?
N22 Cs1 F1 66.4(3) . . ?
N24 Cs1 F8 107.83(5) 2_577 . ?
N24 Cs1 N9 82.37(6) 2_577 1_665 ?
N24 Cs1 N11 74.84(6) 2_577 . ?
N24 Cs1 N13 153.33(6) 2_577 1_655 ?
N24 Cs1 N20 77.84(6) 2_577 1_665 ?
N24 Cs1 F1A 131.41(11) 2_577 . ?
N24 Cs1 F1 138.4(3) 2_577 . ?
F1A Cs1 N9 131.39(11) . 1_665 ?
F1A Cs1 N11 130.88(8) . . ?
F1A Cs1 N13 74.73(10) . 1_655 ?
F1A Cs1 N20 59.53(8) . 1_665 ?
F1 Cs1 F8 81.3(3) . . ?
F1 Cs1 N11 120.1(3) . . ?
C23 Fe2 C23 180.0 2_567 . ?
C23 Fe2 C21 91.25(8) . 2_567 ?
C23 Fe2 C21 91.25(8) 2_567 . ?
C23 Fe2 C21 88.75(8) . . ?
C23 Fe2 C21 88.75(8) 2_567 2_567 ?
C23 Fe2 C25 90.25(9) . . ?
C23 Fe2 C25 90.25(9) 2_567 2_567 ?
C23 Fe2 C25 89.75(8) . 2_567 ?
C23 Fe2 C25 89.75(9) 2_567 . ?
C21 Fe2 C21 180.0 . 2_567 ?
C25 Fe2 C21 93.10(8) . 2_567 ?
C25 Fe2 C21 86.90(8) . . ?
C25 Fe2 C21 93.10(8) 2_567 . ?
C25 Fe2 C21 86.90(8) 2_567 2_567 ?
C25 Fe2 C25 180.0 . 2_567 ?
C10 Fe3 C10 180.00(12) . 2_466 ?
C10 Fe3 C12 92.55(8) . . ?
C10 Fe3 C12 87.45(8) . 2_466 ?
C10 Fe3 C12 87.45(8) 2_466 . ?
C10 Fe3 C12 92.55(8) 2_466 2_466 ?
C10 Fe3 C14 89.72(8) . . ?
C10 Fe3 C14 90.28(8) . 2_466 ?
C10 Fe3 C14 89.72(8) 2_466 2_466 ?
C10 Fe3 C14 90.28(8) 2_466 . ?
C12 Fe3 C12 180.00(8) 2_466 . ?
C12 Fe3 C14 87.46(8) . 2_466 ?
C12 Fe3 C14 92.54(8) 2_466 2_466 ?
C12 Fe3 C14 92.54(8) . . ?
C12 Fe3 C14 87.46(8) 2_466 . ?
C14 Fe3 C14 180.00(6) . 2_466 ?
C4 F8 Cs1 117.51(14) . . ?
N9 C10 Fe3 175.84(17) . . ?
C10 N9 Cs1 137.89(15) . 1_445 ?
C12 N11 Cs1 144.06(17) . . ?
C14 N13 Cs1 140.39(16) . 1_455 ?
H15A N15 H15B 111.0 . . ?
C18 N15 H15A 113.7 . . ?
C18 N15 H15B 113.7 . . ?
C16 N15 H15A 113.7 . . ?
C16 N15 H15B 113.7 . . ?
C16 N15 C18 89.5(2) . . ?
C21 N20 Cs1 142.71(17) . 1_445 ?
C23 N22 Cs1 167.27(19) . . ?
N11 C12 Fe3 177.95(19) . . ?
N22 C23 Fe2 178.6(2) . . ?
N20 C21 Fe2 175.56(18) . . ?
N13 C14 Fe3 176.92(17) . . ?
F8 C4 H4 113.4 . . ?
F8 C4 C7 112.8(2) . . ?
F8 C4 C5 112.6(2) . . ?
C7 C4 H4 113.4 . . ?
C7 C4 C5 89.0(2) . . ?
C5 C4 H4 113.4 . . ?
N24 C25 Fe2 177.8(2) . . ?
C25 N24 Cs1 161.8(2) . 2_577 ?
H6A N6 H6B 111.0 . . ?
C7 N6 H6A 113.8 . . ?
C7 N6 H6B 113.8 . . ?
C7 N6 C5 89.01(19) . . ?
C5 N6 H6A 113.8 . . ?
C5 N6 H6B 113.8 . . ?
C4 C7 H7A 113.4 . . ?
C4 C7 H7B 113.4 . . ?
N6 C7 C4 91.09(18) . . ?
N6 C7 H7A 113.4 . . ?
N6 C7 H7B 113.4 . . ?
H7A C7 H7B 110.7 . . ?
N15 C18 H18A 113.7 . . ?
N15 C18 H18B 113.7 . . ?
N15 C18 C2 89.5(2) . . ?
H18A C18 H18B 111.0 . . ?
C2 C18 H18A 113.7 . . ?
C2 C18 H18B 113.7 . . ?
N15 C16 H16A 113.6 . . ?
N15 C16 H16B 113.6 . . ?
N15 C16 C2 90.3(2) . . ?
H16A C16 H16B 110.9 . . ?
C2 C16 H16A 113.6 . . ?
C2 C16 H16B 113.6 . . ?
C4 C5 N6 90.20(19) . . ?
C4 C5 H5A 113.6 . . ?
C4 C5 H5B 113.6 . . ?
N6 C5 H5A 113.6 . . ?
N6 C5 H5B 113.6 . . ?
H5A C5 H5B 110.9 . . ?
C18 C2 H2A 113.9 . . ?
C18 C2 H2B 114.9 . . ?
C16 C2 C18 89.1(2) . . ?
C16 C2 H2A 113.9 . . ?
C16 C2 H2B 114.9 . . ?
F1A C2 C18 108.8(3) . . ?
F1A C2 C16 114.7(3) . . ?
F1A C2 H2A 113.9 . . ?
F1 C2 C18 124.5(7) . . ?
F1 C2 C16 91.4(6) . . ?
F1 C2 H2B 114.9 . . ?
C2 F1A Cs1 123.5(3) . . ?
C2 F1 Cs1 130.5(8) . . ?

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
Cs1 F8 C4 C7 171.15(15) . . . . ?
Cs1 F8 C4 C5 72.3(2) . . . . ?
F8 C4 C7 N6 -107.9(2) . . . . ?
F8 C4 C5 N6 108.1(2) . . . . ?
N15 C18 C2 C16 9.6(2) . . . . ?
N15 C18 C2 F1A -106.2(3) . . . . ?
N15 C18 C2 F1 -81.4(7) . . . . ?
N15 C16 C2 C18 -9.7(2) . . . . ?
N15 C16 C2 F1A 100.6(4) . . . . ?
N15 C16 C2 F1 114.8(6) . . . . ?
C7 C4 C5 N6 -6.2(2) . . . . ?
C7 N6 C5 C4 6.2(2) . . . . ?
C18 N15 C16 C2 9.7(2) . . . . ?
C18 C2 F1A Cs1 -168.4(2) . . . . ?
C18 C2 F1 Cs1 -143.9(6) . . . . ?
C16 N15 C18 C2 -9.7(2) . . . . ?
C16 C2 F1A Cs1 93.6(4) . . . . ?
C16 C2 F1 Cs1 126.3(8) . . . . ?
C5 C4 C7 N6 6.3(2) . . . . ?
C5 N6 C7 C4 -6.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_211004_1_313k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352614'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Fe2 K2 N12, 4(C3 H7 F N)'
_chemical_formula_sum            'C24 H28 F4 Fe2 K2 N16'
_chemical_formula_weight         806.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Fe F K  '
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'

_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.
;
_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'
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                   11.9496(6)
_cell_length_b                   11.9496(6)
_cell_length_c                   11.9496(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1706.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    521
_cell_measurement_temperature    312.98(11)
_cell_measurement_theta_max      30.1560
_cell_measurement_theta_min      2.9430
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44216
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            644
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.019
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      312.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00   8.00   0.50    2.00    --   -5.21 100.00 154.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108316000
_diffrn_orient_matrix_UB_12      0.0538377000
_diffrn_orient_matrix_UB_13      0.0224743000
_diffrn_orient_matrix_UB_21      0.0495713000
_diffrn_orient_matrix_UB_22      -0.0205296000
_diffrn_orient_matrix_UB_23      0.0255132000
_diffrn_orient_matrix_UB_31      0.0308568000
_diffrn_orient_matrix_UB_32      0.0138915000
_diffrn_orient_matrix_UB_33      -0.0487356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                144
_reflns_number_total             148
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         148
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      0.630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1567P)²+0.0357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4 = C2-C3
 1.54 with sigma of 0.001
 N2-C4 = N2-C2
 1.48 with sigma of 0.001
 F1-C3
 1.38 with sigma of 0.001
 N2-C3
 2 with sigma of 0.002
 C4-C2
 2.1 with sigma of 0.002
 F1-C4
 2.1 with sigma of 0.02
 F1-N2
 2.9 with sigma of 0.02
 C3-C4 \\sim C2-C3
 with sigma of 0.02
 N2-C2 \\sim N2-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F1 \\sim N2 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(F1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(K1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Fe1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(N1)
3. Rigid body (RIGU) restrains
 F1, N2, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.125) F1(0.0417) N2(0.0417) H2A(0.0417) H2B(0.0417) C2(0.0417)
 H2C(0.0417) H2D(0.0417) C3(0.0417) H3(0.0417) C4(0.0417) H4A(0.0417)
 H4B(0.0417)
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.000000 0.500000 0.500000 0.0453(8) Uani 1 48 d S TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0322(6) Uani 1 48 d S TU P . .
N1 N 0.2436(4) 0.500000 0.4712(12) 0.0588(12) Uani 0.25 2 d S TU P . .
C1 C 0.3379(4) 0.500000 0.500000 0.0588(12) Uani 1 8 d S TU P . .
F1 F 0.226(2) 0.672(3) 0.387(2) 0.101(6) Uani 0.0417 1 d D U P A -1
N2 N 0.241(3) 0.754(4) 0.1600(17) 0.101(5) Uani 0.0417 1 d D U P A -1
H2A H 0.257700 0.823793 0.139636 0.121 Uiso 0.0417 1 calc R U P A -1
H2B H 0.227516 0.711587 0.100372 0.121 Uiso 0.0417 1 calc R U P A -1
C2 C 0.323(2) 0.705(4) 0.2386(17) 0.101(5) Uani 0.0417 1 d D U P A -1
H2C H 0.398874 0.732116 0.230543 0.121 Uiso 0.0417 1 calc R U P A -1
H2D H 0.320512 0.623603 0.243792 0.121 Uiso 0.0417 1 calc R U P A -1
C3 C 0.252(2) 0.767(2) 0.3266(19) 0.101(5) Uani 0.0417 1 d D U P A -1
H3 H 0.271830 0.838966 0.359543 0.121 Uiso 0.0417 1 calc R U P A -1
C4 C 0.1527(19) 0.748(5) 0.247(3) 0.101(5) Uani 0.0417 1 d D U P A -1
H4A H 0.116936 0.675030 0.253325 0.121 Uiso 0.0417 1 calc R U P A -1
H4B H 0.098546 0.807985 0.244605 0.121 Uiso 0.0417 1 calc R U P A -1


_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
K1 N1 2.931(5) 181 ?
K1 N1 2.931(5) 18 ?
K1 N1 2.931(5) 165_565 ?
K1 N1 2.931(5) 85_456 ?
K1 N1 2.931(5) 58 ?
K1 N1 2.931(5) 174 ?
K1 N1 2.931(5) 69_455 ?
K1 N1 2.931(5) 2_565 ?
K1 N1 2.931(5) 154_465 ?
K1 N1 2.931(5) 98_556 ?
K1 N1 2.931(5) 78_456 ?
K1 N1 2.931(5) 114_566 ?
Fe1 C1 1.937(5) 105_666 ?
Fe1 C1 1.937(5) . ?
Fe1 C1 1.937(5) 5 ?
Fe1 C1 1.937(5) 9 ?
Fe1 C1 1.937(5) 97_666 ?
Fe1 C1 1.937(5) 101_666 ?
N1 N1 0.49(2) 114_566 ?
N1 N1 0.49(2) 17_556 ?
N1 N1 0.69(3) 98_556 ?
N1 C1 1.178(8) . ?
F1 C3 1.3800(13) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.4800(13) . ?
N2 C4 1.4800(13) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.5400(13) . ?
C3 H3 0.9800 . ?
C3 C4 1.5400(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 K1 N1 180.0(6) 181 85_456 ?
N1 K1 N1 180.0 154_465 58 ?
N1 K1 N1 96.7(3) 2_565 154_465 ?
N1 K1 N1 170.5(4) 181 174 ?
N1 K1 N1 170.5(4) 98_556 18 ?
N1 K1 N1 9.5(4) 85_456 174 ?
N1 K1 N1 103.5(6) 85_456 58 ?
N1 K1 N1 89.21(7) 181 2_565 ?
N1 K1 N1 83.3(3) 181 18 ?
N1 K1 N1 90.79(7) 85_456 2_565 ?
N1 K1 N1 180.0 114_566 18 ?
N1 K1 N1 96.7(3) 174 2_565 ?
N1 K1 N1 170.5(4) 69_455 154_465 ?
N1 K1 N1 90.79(7) 181 98_556 ?
N1 K1 N1 83.3(3) 78_456 58 ?
N1 K1 N1 89.21(7) 85_456 98_556 ?
N1 K1 N1 83.3(3) 165_565 114_566 ?
N1 K1 N1 83.3(3) 174 98_556 ?
N1 K1 N1 103.5(6) 174 18 ?
N1 K1 N1 180.0(6) 2_565 98_556 ?
N1 K1 N1 96.7(3) 165_565 18 ?
N1 K1 N1 9.5(4) 181 78_456 ?
N1 K1 N1 76.5(6) 85_456 154_465 ?
N1 K1 N1 170.5(4) 85_456 78_456 ?
N1 K1 N1 96.7(3) 78_456 154_465 ?
N1 K1 N1 180.0 174 78_456 ?
N1 K1 N1 90.79(7) 18 154_465 ?
N1 K1 N1 83.3(3) 2_565 78_456 ?
N1 K1 N1 83.3(3) 2_565 58 ?
N1 K1 N1 96.7(3) 98_556 78_456 ?
N1 K1 N1 90.79(7) 114_566 58 ?
N1 K1 N1 96.7(3) 181 165_565 ?
N1 K1 N1 103.5(6) 78_456 114_566 ?
N1 K1 N1 83.3(3) 85_456 165_565 ?
N1 K1 N1 96.7(3) 69_455 114_566 ?
N1 K1 N1 89.21(7) 174 165_565 ?
N1 K1 N1 96.7(3) 85_456 18 ?
N1 K1 N1 103.5(6) 2_565 165_565 ?
N1 K1 N1 9.5(4) 2_565 18 ?
N1 K1 N1 76.5(6) 98_556 165_565 ?
N1 K1 N1 76.5(6) 78_456 18 ?
N1 K1 N1 90.79(7) 78_456 165_565 ?
N1 K1 N1 83.3(3) 69_455 18 ?
N1 K1 N1 83.3(3) 181 69_455 ?
N1 K1 N1 103.5(6) 181 154_465 ?
N1 K1 N1 96.7(3) 85_456 69_455 ?
N1 K1 N1 83.3(3) 174 154_465 ?
N1 K1 N1 90.79(7) 174 69_455 ?
N1 K1 N1 83.3(3) 98_556 154_465 ?
N1 K1 N1 76.5(6) 2_565 69_455 ?
N1 K1 N1 9.5(4) 165_565 154_465 ?
N1 K1 N1 103.5(6) 98_556 69_455 ?
N1 K1 N1 89.21(7) 114_566 154_465 ?
N1 K1 N1 89.21(7) 78_456 69_455 ?
N1 K1 N1 76.5(6) 181 58 ?
N1 K1 N1 180.0 165_565 69_455 ?
N1 K1 N1 96.7(3) 174 58 ?
N1 K1 N1 96.7(3) 181 114_566 ?
N1 K1 N1 96.7(3) 98_556 58 ?
N1 K1 N1 83.3(3) 85_456 114_566 ?
N1 K1 N1 170.5(4) 165_565 58 ?
N1 K1 N1 76.5(6) 174 114_566 ?
N1 K1 N1 89.21(7) 18 58 ?
N1 K1 N1 170.5(4) 2_565 114_566 ?
N1 K1 N1 9.5(4) 98_556 114_566 ?
N1 K1 N1 9.5(4) 69_455 58 ?
C1 Fe1 C1 180.0 105_666 9 ?
C1 Fe1 C1 90.000(1) 97_666 101_666 ?
C1 Fe1 C1 90.000(1) 5 . ?
C1 Fe1 C1 90.000(1) 105_666 97_666 ?
C1 Fe1 C1 90.000(1) 9 . ?
C1 Fe1 C1 90.0 9 97_666 ?
C1 Fe1 C1 90.0 9 101_666 ?
C1 Fe1 C1 90.0 105_666 5 ?
C1 Fe1 C1 90.0 105_666 . ?
C1 Fe1 C1 90.0 9 5 ?
C1 Fe1 C1 180.0 97_666 . ?
C1 Fe1 C1 90.0 97_666 5 ?
C1 Fe1 C1 90.0 101_666 . ?
C1 Fe1 C1 90.0 105_666 101_666 ?
C1 Fe1 C1 180.0 5 101_666 ?
N1 N1 K1 83.3(3) 98_556 . ?
N1 N1 K1 85.2(2) 17_556 . ?
N1 N1 K1 85.2(2) 114_566 . ?
N1 N1 N1 45.000(2) 17_556 98_556 ?
N1 N1 N1 90.001(4) 114_566 17_556 ?
N1 N1 N1 45.000(4) 114_566 98_556 ?
N1 N1 C1 78.1(5) 114_566 . ?
N1 N1 C1 73.0(7) 98_556 . ?
N1 N1 C1 78.1(5) 17_556 . ?
C1 N1 K1 156.3(10) . . ?
N1 C1 Fe1 163.0(7) 17_556 . ?
N1 C1 Fe1 163.0(7) . . ?
N1 C1 Fe1 163.0(7) 98_556 . ?
N1 C1 Fe1 163.0(7) 114_566 . ?
N1 C1 N1 23.8(10) 114_566 98_556 ?
N1 C1 N1 33.9(14) . 98_556 ?
N1 C1 N1 23.8(10) . 17_556 ?
N1 C1 N1 23.8(10) . 114_566 ?
N1 C1 N1 33.9(14) 17_556 114_566 ?
N1 C1 N1 23.8(10) 17_556 98_556 ?
H2A N2 H2B 110.8 . . ?
C2 N2 H2A 113.6 . . ?
C2 N2 H2B 113.6 . . ?
C4 N2 H2A 113.6 . . ?
C4 N2 H2B 113.6 . . ?
C4 N2 C2 90.38(16) . . ?
N2 C2 H2C 114.8 . . ?
N2 C2 H2D 114.8 . . ?
N2 C2 C3 82.92(14) . . ?
H2C C2 H2D 111.9 . . ?
C3 C2 H2C 114.8 . . ?
C3 C2 H2D 114.8 . . ?
F1 C3 C2 95(2) . . ?
F1 C3 H3 124.5 . . ?
F1 C3 C4 92.0(13) . . ?
C2 C3 H3 124.5 . . ?
C4 C3 C2 85.97(14) . . ?
C4 C3 H3 124.5 . . ?
N2 C4 C3 82.92(14) . . ?
N2 C4 H4A 114.8 . . ?
N2 C4 H4B 114.8 . . ?
C3 C4 H4A 114.8 . . ?
C3 C4 H4B 114.8 . . ?
H4A C4 H4B 111.9 . . ?

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
K1 N1 C1 Fe1 180.000(1) . . . . ?
K1 N1 C1 N1 46.27(11) . . . 17_556 ?
K1 N1 C1 N1 -46.27(10) . . . 114_566 ?
K1 N1 C1 N1 0.000(3) . . . 98_556 ?
N1 N1 C1 Fe1 180.000(3) 98_556 . . . ?
N1 N1 C1 Fe1 133.73(10) 17_556 . . . ?
N1 N1 C1 Fe1 -133.73(11) 114_566 . . . ?
N1 N1 C1 N1 -46.27(11) 17_556 . . 98_556 ?
N1 N1 C1 N1 46.27(11) 114_566 . . 98_556 ?
N1 N1 C1 N1 -46.27(10) 98_556 . . 114_566 ?
N1 N1 C1 N1 92.5(2) 114_566 . . 17_556 ?
N1 N1 C1 N1 -92.5(2) 17_556 . . 114_566 ?
N1 N1 C1 N1 46.27(11) 98_556 . . 17_556 ?
F1 C3 C4 N2 -125(2) . . . . ?
N2 C2 C3 F1 122.2(14) . . . . ?
N2 C2 C3 C4 30.5(3) . . . . ?
C2 N2 C4 C3 31.8(3) . . . . ?
C2 C3 C4 N2 -30.5(3) . . . . ?
C4 N2 C2 C3 -31.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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_lmz_fcya_csifecn6_388k_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2352618'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H14 Cs F2 Fe N8'
_chemical_formula_sum            'C12 H14 Cs F2 Fe N8'
_chemical_formula_weight         497.07
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.1525(8)
_cell_length_b                   8.2653(3)
_cell_length_c                   15.3801(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.358(4)
_cell_angle_gamma                90
_cell_volume                     1838.48(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8103
_cell_measurement_temperature    388.15
_cell_measurement_theta_max      31.0310
_cell_measurement_theta_min      2.7640
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.093
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_temperature      388.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2226
_reflns_number_total             2452
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+0.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F1B-C00D
 1.38 with sigma of 0.02
 F1A-C00D
 1.38 with sigma of 0.02
 C00A-C00C
 2.3 with sigma of 0.04
 N0-C005 \\sim N006-C003 \\sim N008-C004
 with sigma of 0.02
 F1B-C00D \\sim F1A-C00D
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N0) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F1B) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) = Uanis(N0)
Uanis(F1A) = Uanis(F1B)
3. Others
 Sof(N0)=1-FVAR(1)
 Sof(N1)=FVAR(1)
 Sof(F1B)=1-FVAR(2)
 Sof(F1A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00D(H00G)
4.b Secondary CH2 refined with riding coordinates:
 N009(H00A,H00B), C00A(H00C,H00D), C00C(H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cs01 Cs 0.500000 0.76252(3) 0.750000 0.04581(14) Uani 1 2 d S T P . .
Fe02 Fe 0.250000 0.250000 0.500000 0.03308(15) Uani 1 2 d S . P A .
C003 C 0.17999(18) 0.4448(3) 0.45332(18) 0.0504(6) Uani 1 1 d D . . . .
C004 C 0.3271(2) 0.2912(4) 0.4223(2) 0.0583(7) Uani 1 1 d D . . . .
C005 C 0.33180(19) 0.3865(4) 0.5913(2) 0.0582(7) Uani 1 1 d D . . . .
N006 N 0.1434(2) 0.5643(4) 0.4310(2) 0.0861(9) Uani 1 1 d D . . . .
N0 N 0.3824(8) 0.4783(18) 0.6373(13) 0.093(3) Uani 0.74(5) 1 d D U P A 2
N008 N 0.3732(3) 0.3261(7) 0.3788(3) 0.1089(15) Uani 1 1 d D . . . .
N009 N 0.1350(5) 0.7980(6) 0.5699(4) 0.1087(15) Uani 1 1 d . . . . .
H00A H 0.141961 0.739413 0.523872 0.130 Uiso 1 1 calc R U . . .
H00B H 0.135508 0.903322 0.557924 0.130 Uiso 1 1 calc R U . . .
C00A C 0.1978(6) 0.7529(6) 0.6578(8) 0.108(3) Uani 1 1 d D . . . .
H00C H 0.237234 0.661529 0.655469 0.130 Uiso 1 1 calc R U . . .
H00D H 0.233667 0.842467 0.691259 0.130 Uiso 1 1 calc R U . . .
F1B F 0.0559(11) 0.6106(19) 0.7004(11) 0.180(3) Uani 0.323(7) 1 d D U P B 2
C00C C 0.0566(7) 0.7480(9) 0.6004(11) 0.152(6) Uani 1 1 d D . . . .
H00E H 0.014154 0.834881 0.602018 0.182 Uiso 1 1 calc R U . . .
H00F H 0.023980 0.654040 0.568749 0.182 Uiso 1 1 calc R U . . .
C00D C 0.1207(8) 0.7126(10) 0.6857(8) 0.142(3) Uani 1 1 d D . . . .
H00G H 0.113417 0.779335 0.735792 0.170 Uiso 1 1 calc R U . B 1
N1 N 0.369(2) 0.443(5) 0.661(3) 0.093(3) Uani 0.26(5) 1 d . U P A 1
F1A F 0.1289(6) 0.5371(9) 0.7061(5) 0.180(3) Uani 0.677(7) 1 d D U P B 1


_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
Cs01 N006 3.303(3) 7_566 ?
Cs01 N006 3.303(3) 8_566 ?
Cs01 N0 3.140(10) . ?
Cs01 N0 3.140(9) 2_656 ?
Cs01 N008 3.228(3) 5_666 ?
Cs01 N008 3.228(3) 6_566 ?
Cs01 F1B 3.156(12) 3 ?
Cs01 F1B 3.156(12) 4_556 ?
Cs01 N1 3.34(3) 2_656 ?
Cs01 N1 3.34(3) . ?
Cs01 F1A 3.195(6) 4_556 ?
Cs01 F1A 3.195(6) 3 ?
Fe02 C003 1.944(3) 7_556 ?
Fe02 C003 1.944(3) . ?
Fe02 C004 1.935(3) . ?
Fe02 C004 1.935(3) 7_556 ?
Fe02 C005 1.935(3) . ?
Fe02 C005 1.935(3) 7_556 ?
C003 N006 1.134(4) . ?
C004 N008 1.139(4) . ?
C005 N0 1.157(9) . ?
C005 N1 1.15(3) . ?
N009 H00A 0.8900 . ?
N009 H00B 0.8900 . ?
N009 C00A 1.451(12) . ?
N009 C00C 1.461(14) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00A C00D 1.400(14) . ?
F1B C00D 1.363(11) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C C00D 1.410(19) . ?
C00D H00G 0.9800 . ?
C00D F1A 1.481(8) . ?

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
N006 Cs01 N006 128.62(14) 8_566 7_566 ?
N006 Cs01 N1 80.6(7) 7_566 . ?
N006 Cs01 N1 80.6(7) 8_566 2_656 ?
N006 Cs01 N1 148.1(7) 8_566 . ?
N006 Cs01 N1 148.1(7) 7_566 2_656 ?
N0 Cs01 N0 83.1(6) 2_656 . ?
N0 Cs01 F1A 134.2(5) 2_656 4_556 ?
N0 Cs01 F1A 111.5(3) . 4_556 ?
N008 Cs01 N006 86.77(11) 5_666 7_566 ?
N008 Cs01 N006 86.77(11) 6_566 8_566 ?
N008 Cs01 N006 104.66(12) 5_666 8_566 ?
N008 Cs01 N006 104.66(12) 6_566 7_566 ?
N008 Cs01 N008 153.76(19) 5_666 6_566 ?
N008 Cs01 N1 87.5(7) 5_666 . ?
N008 Cs01 N1 87.5(7) 6_566 2_656 ?
N008 Cs01 N1 71.6(7) 6_566 . ?
N008 Cs01 N1 71.6(7) 5_666 2_656 ?
F1B Cs01 F1A 22.5(3) 4_556 4_556 ?
F1B Cs01 F1A 68.2(4) 3 4_556 ?
N1 Cs01 N1 75.4(14) 2_656 . ?
F1A Cs01 N006 65.19(15) 3 8_566 ?
F1A Cs01 N006 65.19(15) 4_556 7_566 ?
F1A Cs01 N006 78.69(15) 3 7_566 ?
F1A Cs01 N006 78.69(15) 4_556 8_566 ?
F1A Cs01 N008 61.21(18) 4_556 6_566 ?
F1A Cs01 N008 143.53(18) 3 6_566 ?
F1A Cs01 N008 61.21(18) 3 5_666 ?
F1A Cs01 N008 143.53(18) 4_556 5_666 ?
F1A Cs01 N1 108.9(7) 3 2_656 ?
F1A Cs01 N1 143.1(8) 4_556 2_656 ?
F1A Cs01 N1 143.1(8) 3 . ?
F1A Cs01 N1 108.9(7) 4_556 . ?
F1A Cs01 F1A 89.5(3) 3 4_556 ?
C003 Fe02 C003 180.00(14) 7_556 . ?
C004 Fe02 C003 89.40(12) 7_556 7_556 ?
C004 Fe02 C003 89.40(12) . . ?
C004 Fe02 C003 90.60(12) 7_556 . ?
C004 Fe02 C003 90.60(12) . 7_556 ?
C004 Fe02 C004 180.0 . 7_556 ?
C005 Fe02 C003 93.10(12) 7_556 . ?
C005 Fe02 C003 86.90(12) . . ?
C005 Fe02 C003 86.90(12) 7_556 7_556 ?
C005 Fe02 C003 93.10(12) . 7_556 ?
C005 Fe02 C004 88.38(14) . . ?
C005 Fe02 C004 91.63(14) 7_556 . ?
C005 Fe02 C004 91.62(14) . 7_556 ?
C005 Fe02 C004 88.37(14) 7_556 7_556 ?
C005 Fe02 C005 180.0 . 7_556 ?
N006 C003 Fe02 175.2(3) . . ?
N008 C004 Fe02 175.3(4) . . ?
N0 C005 Fe02 171.7(13) . . ?
N1 C005 Fe02 161(2) . . ?
C003 N006 Cs01 140.5(3) . 7_566 ?
C005 N0 Cs01 172.4(9) . . ?
C004 N008 Cs01 152.2(4) . 5_666 ?
H00A N009 H00B 110.9 . . ?
C00A N009 H00A 113.7 . . ?
C00A N009 H00B 113.7 . . ?
C00A N009 C00C 89.9(7) . . ?
C00C N009 H00A 113.7 . . ?
C00C N009 H00B 113.7 . . ?
N009 C00A H00C 113.9 . . ?
N009 C00A H00D 113.9 . . ?
H00C C00A H00D 111.1 . . ?
C00D C00A N009 88.4(8) . . ?
C00D C00A H00C 113.9 . . ?
C00D C00A H00D 113.9 . . ?
C00D F1B Cs01 149.6(12) . 3_445 ?
N009 C00C H00E 114.1 . . ?
N009 C00C H00F 114.1 . . ?
H00E C00C H00F 111.2 . . ?
C00D C00C N009 87.6(8) . . ?
C00D C00C H00E 114.1 . . ?
C00D C00C H00F 114.1 . . ?
C00A C00D C00C 94.1(8) . . ?
C00A C00D H00G 114.0 . . ?
C00A C00D F1A 105.8(8) . . ?
F1B C00D C00A 155.0(11) . . ?
F1B C00D C00C 87.3(10) . . ?
C00C C00D H00G 114.0 . . ?
C00C C00D F1A 113.0(8) . . ?
F1A C00D H00G 114.0 . . ?
C005 N1 Cs01 140(3) . . ?
C00D F1A Cs01 136.2(6) . 3_445 ?

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
Cs01 F1B C00D C00A 32(5) 3_445 . . . ?
Cs01 F1B C00D C00C 126(2) 3_445 . . . ?
Fe02 C005 N1 Cs01 -166(3) . . . . ?
N009 C00A C00D F1B 95(3) . . . . ?
N009 C00A C00D C00C 2.4(5) . . . . ?
N009 C00A C00D F1A 117.7(8) . . . . ?
N009 C00C C00D C00A -2.4(5) . . . . ?
N009 C00C C00D F1B -157.4(10) . . . . ?
N009 C00C C00D F1A -111.5(8) . . . . ?
C00A N009 C00C C00D 2.3(5) . . . . ?
C00A C00D F1A Cs01 -170.1(6) . . . 3_445 ?
C00C N009 C00A C00D -2.3(5) . . . . ?
C00C C00D F1A Cs01 -68.5(12) . . . 3_445 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fcya_rbfecn6_300k3_auto
_database_code_depnum_ccdc_archive 'CCDC 2352615'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H14 F2 Fe N8 Rb'
_chemical_formula_sum            'C12 H14 F2 Fe N8 Rb'
_chemical_formula_weight         449.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H F Rb Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1709(6)
_cell_length_b                   8.5006(6)
_cell_length_c                   14.7072(5)
_cell_angle_alpha                104.555(4)
_cell_angle_beta                 90.341(5)
_cell_angle_gamma                118.608(7)
_cell_volume                     858.39(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      75.6180
_cell_measurement_theta_min      6.0850
_shelx_estimated_absorpt_T_max   0.412
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    10.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7937
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         85.550
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    102.00 168.00   0.50    0.15    --  108.36  61.00  90.00  132
  2  ω     19.00  45.00   0.50    0.05    --   45.20  77.00 -60.00   52
  3  ω     54.00 117.00   0.50    0.05    --   45.20  77.00 -60.00  126
  4  ω     96.00 156.00   0.50    0.15    --  108.36  15.00   0.00  120
  5  ω    138.00 173.00   0.50    0.15    --  108.36  30.00-180.00   70
  6  ω     94.00 120.00   0.50    0.15    --  108.36  30.00-180.00   52
  7  ω     38.00  63.00   0.50    0.15    --  108.36 -61.00-150.00   50
  8  ω     81.00 110.00   0.50    0.15    --  108.36-125.00-180.00   58
  9  ω     35.00  62.00   0.50    0.15    --  108.36 -61.00  30.00   54
 10  ω     43.00 119.00   0.50    0.15    --  108.36-135.00 124.53  152
 11  ω     86.00 111.00   0.50    0.15    --  108.36-125.00  60.00   50
 12  ω     40.00  65.00   0.50    0.15    --  108.36-125.00  60.00   50
 13  ω     -2.00  44.00   0.50    0.05    --   45.20 -37.00 150.00   92
 14  ω     64.00  90.00   0.50    0.05    --   45.20-125.00-150.00   52
 15  ω     40.00  70.00   0.50    0.15    --  108.36-125.00-180.00   60
 16  ω     48.00 111.00   0.50    0.15    --  108.36-125.00 -60.00  126
 17  ω     40.00  94.00   0.50    0.15    --  108.36 -94.00 -60.00  108
 18  ω     36.00  86.00   0.50    0.05    --   45.20-125.00  60.00  100
 19  ω    -20.00  29.00   0.50    0.05    --  -45.20  19.00 150.00   98
 20  ω    -68.00 -30.00   0.50    0.15    -- -102.00  61.00 150.00   76
 21  ω    -66.00 -40.00   0.50    0.15    -- -102.00  61.00 120.00   52
 22  ω    -64.00 -32.00   0.50    0.15    -- -102.00  61.00  60.00   64
 23  ω      1.00  32.00   0.50    0.05    --  -45.20  19.00   0.00   62
 24  ω   -104.00 -29.00   0.50    0.15    -- -102.00  77.00-150.00  150
 25  ω   -112.00 -32.00   0.50    0.15    -- -102.00 125.00-180.00  160
 26  ω    -94.00 -44.00   0.50    0.15    -- -102.00 125.00 -60.00  100
 27  ω   -169.00-117.00   0.50    0.15    -- -102.00 -30.00 150.00  104
 28  ω   -175.00-113.00   0.50    0.15    -- -102.00 -30.00 -90.00  124
 29  ω   -110.00 -84.00   0.50    0.15    -- -102.00 -30.00 -90.00   52
 30  ω   -122.00 -25.00   0.50    0.05    --  -45.20 -19.00-180.00  194
 31  ω   -149.00-100.00   0.50    0.15    -- -102.00 -30.00-120.00   98
 32  ω   -163.00-137.00   0.50    0.15    -- -102.00-125.00-120.00   52
 33  ω   -116.00 -74.00   0.50    0.15    -- -102.00-125.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1542311000
_diffrn_orient_matrix_UB_12      0.1062932000
_diffrn_orient_matrix_UB_13      -0.0558229000
_diffrn_orient_matrix_UB_21      -0.0373157000
_diffrn_orient_matrix_UB_22      0.1657861000
_diffrn_orient_matrix_UB_23      0.0296271000
_diffrn_orient_matrix_UB_31      0.1482711000
_diffrn_orient_matrix_UB_32      0.0879162000
_diffrn_orient_matrix_UB_33      0.0893454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3063
_reflns_number_total             3439
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1256P)²+12.6288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C8-C7 = C9-C8
 1.54 with sigma of 0.0001
 C11-C10 = C12-C11
 1.54 with sigma of 0.0001
2. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(C4)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), N7(H7A,H7B), C7(H7C,H7D), C9(H9A,
 H9B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.75147(11) 0.49153(10) 0.75161(5) 0.0254(4) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.000000 0.500000 0.0149(4) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 1.000000 1.000000 0.0149(4) Uani 1 2 d S . P . .
N1 N -0.2246(15) 0.1951(13) 0.5827(7) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.3651(11) 0.2723(12) 0.6439(7) 0.042(2) Uani 1 1 d . . . . .
N3 N -0.1500(14) -0.2440(13) 0.6356(7) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.5916(12) 0.7659(11) 0.8337(6) 0.0352(14) Uani 1 1 d . . . . .
N5 N 0.4422(16) 0.6985(13) 1.0966(7) 0.050(2) Uani 1 1 d . . . . .
N6 N 0.9258(14) 1.2181(12) 1.0734(6) 0.044(2) Uani 1 1 d . . . . .
C1 C -0.1321(15) 0.1286(12) 0.5524(6) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.2305(11) 0.1742(11) 0.5906(6) 0.0226(16) Uani 1 1 d . . . . .
C3 C -0.0945(11) -0.1547(12) 0.5859(6) 0.0225(16) Uani 1 1 d . . . . .
C4 C 0.5570(14) 0.8541(13) 0.8939(7) 0.0352(14) Uani 1 1 d . . . . .
C5 C 0.4586(14) 0.8122(12) 1.0639(6) 0.0298(19) Uani 1 1 d . . . . .
C6 C 0.7672(10) 1.1370(11) 1.0492(6) 0.0213(16) Uani 1 1 d . . . . .
F2 F 1.1470(11) 0.7846(12) 1.1967(6) 0.069(2) Uani 1 1 d . . . . .
N8 N 0.8212(12) 0.7338(13) 1.0709(6) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.705693 0.716184 1.059173 0.052 Uiso 1 1 calc R U . . .
H8B H 0.878075 0.743149 1.019554 0.052 Uiso 1 1 calc R U . . .
C10 C 0.9375(8) 0.8918(4) 1.1587(4) 0.051(3) Uani 1 1 d D . . . .
H10A H 0.867473 0.943934 1.195258 0.061 Uiso 1 1 calc R U . . .
H10B H 1.053481 0.989700 1.146779 0.061 Uiso 1 1 calc R U . . .
C11 C 0.9652(6) 0.7544(4) 1.1992(3) 0.040(2) Uani 1 1 d D . . . .
H11 H 0.921434 0.746455 1.260652 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8261(10) 0.5946(9) 1.1135(3) 0.062(4) Uani 1 1 d D . . . .
H12A H 0.878621 0.523051 1.076092 0.074 Uiso 1 1 calc R U . . .
H12B H 0.705810 0.512444 1.129797 0.074 Uiso 1 1 calc R U . . .
F1 F 0.1490(13) 0.5802(15) 0.6921(8) 0.099(3) Uani 1 1 d . . . . .
N7 N 0.5219(14) 0.8464(15) 0.6527(8) 0.058(3) Uani 1 1 d . . . . .
H7A H 0.582489 0.843688 0.702265 0.070 Uiso 1 1 calc R U . . .
H7B H 0.602714 0.923632 0.622894 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3634(13) 0.8822(5) 0.6766(7) 0.060(4) Uani 1 1 d D . . . .
H7C H 0.354686 0.967321 0.646145 0.072 Uiso 1 1 calc R U . . .
H7D H 0.360848 0.920191 0.744267 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2220(4) 0.6745(5) 0.6272(5) 0.067(4) Uani 1 1 d D . . . .
H8 H 0.126352 0.655050 0.578563 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3857(4) 0.6526(8) 0.5866(5) 0.059(3) Uani 1 1 d D . . . .
H9A H 0.397770 0.552443 0.600175 0.071 Uiso 1 1 calc R U . . .
H9B H 0.386528 0.644711 0.519670 0.071 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
Rb1 N1 3.145(9) 1_655 ?
Rb1 N2 2.961(8) . ?
Rb1 N3 2.971(8) 1_665 ?
Rb1 N4 3.182(8) . ?
Rb1 N5 3.083(9) 2_667 ?
Rb1 N6 3.188(9) 2_777 ?
Rb1 F2 3.087(8) 2_767 ?
Rb1 F1 3.147(10) 1_655 ?
Fe1 C1 1.915(10) . ?
Fe1 C1 1.916(10) 2_556 ?
Fe1 C2 1.955(8) . ?
Fe1 C2 1.955(8) 2_556 ?
Fe1 C3 1.948(8) 2_556 ?
Fe1 C3 1.948(8) . ?
Fe2 C4 1.944(9) 2_677 ?
Fe2 C4 1.944(9) . ?
Fe2 C5 1.946(9) 2_677 ?
Fe2 C5 1.946(9) . ?
Fe2 C6 1.942(7) . ?
Fe2 C6 1.942(7) 2_677 ?
N1 C1 1.173(13) . ?
N2 C2 1.141(11) . ?
N3 C3 1.127(11) . ?
N4 C4 1.139(12) . ?
N5 C5 1.138(12) . ?
N6 C6 1.139(12) . ?
F2 C11 1.383(9) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 C10 1.505(9) . ?
N8 C12 1.487(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.54000(13) . ?
C11 H11 0.9800 . ?
C11 C12 1.5400(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
F1 C8 1.357(11) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 C7 1.491(15) . ?
N7 C9 1.524(12) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 C8 1.5400(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.54000(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 Rb1 N4 150.7(3) 1_655 . ?
N1 Rb1 N6 126.3(3) 1_655 2_777 ?
N1 Rb1 F1 61.5(3) 1_655 1_655 ?
N2 Rb1 N1 76.6(3) . 1_655 ?
N2 Rb1 N3 89.0(3) . 1_665 ?
N2 Rb1 N4 79.4(2) . . ?
N2 Rb1 N5 83.4(3) . 2_667 ?
N2 Rb1 N6 156.4(3) . 2_777 ?
N2 Rb1 F2 107.9(2) . 2_767 ?
N2 Rb1 F1 132.8(3) . 1_655 ?
N3 Rb1 N1 91.1(3) 1_665 1_655 ?
N3 Rb1 N4 71.9(2) 1_665 . ?
N3 Rb1 N5 156.0(3) 1_665 2_667 ?
N3 Rb1 N6 95.4(3) 1_665 2_777 ?
N3 Rb1 F2 143.0(2) 1_665 2_767 ?
N3 Rb1 F1 72.1(3) 1_665 1_655 ?
N4 Rb1 N6 80.0(2) . 2_777 ?
N5 Rb1 N1 109.0(3) 2_667 1_655 ?
N5 Rb1 N4 84.4(2) 2_667 . ?
N5 Rb1 N6 83.3(3) 2_667 2_777 ?
N5 Rb1 F2 60.7(2) 2_667 2_767 ?
N5 Rb1 F1 128.6(3) 2_667 1_655 ?
F2 Rb1 N1 62.8(2) 2_767 1_655 ?
F2 Rb1 N4 142.3(2) 2_767 . ?
F2 Rb1 N6 82.1(2) 2_767 2_777 ?
F2 Rb1 F1 72.4(2) 2_767 1_655 ?
F1 Rb1 N4 130.1(3) 1_655 . ?
F1 Rb1 N6 70.2(3) 1_655 2_777 ?
C1 Fe1 C1 180.0 . 2_556 ?
C1 Fe1 C2 86.0(4) 2_556 . ?
C1 Fe1 C2 86.0(4) . 2_556 ?
C1 Fe1 C2 94.0(4) 2_556 2_556 ?
C1 Fe1 C2 94.0(4) . . ?
C1 Fe1 C3 89.8(3) . . ?
C1 Fe1 C3 90.2(3) 2_556 . ?
C1 Fe1 C3 89.8(3) 2_556 2_556 ?
C1 Fe1 C3 90.2(3) . 2_556 ?
C2 Fe1 C2 180.0(5) 2_556 . ?
C3 Fe1 C2 89.7(4) 2_556 . ?
C3 Fe1 C2 90.3(4) . . ?
C3 Fe1 C2 89.7(4) . 2_556 ?
C3 Fe1 C2 90.3(4) 2_556 2_556 ?
C3 Fe1 C3 180.0(4) 2_556 . ?
C4 Fe2 C4 180.0(5) . 2_677 ?
C4 Fe2 C5 92.6(4) 2_677 . ?
C4 Fe2 C5 87.4(4) . . ?
C4 Fe2 C5 92.6(4) . 2_677 ?
C4 Fe2 C5 87.4(4) 2_677 2_677 ?
C5 Fe2 C5 180.0(4) . 2_677 ?
C6 Fe2 C4 92.7(4) . 2_677 ?
C6 Fe2 C4 92.8(4) 2_677 . ?
C6 Fe2 C4 87.2(4) 2_677 2_677 ?
C6 Fe2 C4 87.2(4) . . ?
C6 Fe2 C5 89.2(4) . 2_677 ?
C6 Fe2 C5 89.1(4) 2_677 . ?
C6 Fe2 C5 90.8(4) 2_677 2_677 ?
C6 Fe2 C5 90.9(4) . . ?
C6 Fe2 C6 180.0 . 2_677 ?
C1 N1 Rb1 145.0(8) . 1_455 ?
C2 N2 Rb1 167.7(8) . . ?
C3 N3 Rb1 169.0(8) . 1_445 ?
C4 N4 Rb1 153.2(8) . . ?
C5 N5 Rb1 141.8(8) . 2_667 ?
C6 N6 Rb1 144.1(7) . 2_777 ?
N1 C1 Fe1 175.2(9) . . ?
N2 C2 Fe1 178.3(8) . . ?
N3 C3 Fe1 179.6(8) . . ?
N4 C4 Fe2 177.7(10) . . ?
N5 C5 Fe2 174.8(9) . . ?
N6 C6 Fe2 176.4(8) . . ?
C11 F2 Rb1 119.4(4) . 2_767 ?
H8A N8 H8B 110.7 . . ?
C10 N8 H8A 113.4 . . ?
C10 N8 H8B 113.4 . . ?
C12 N8 H8A 113.4 . . ?
C12 N8 H8B 113.4 . . ?
C12 N8 C10 91.6(5) . . ?
N8 C10 H10A 113.7 . . ?
N8 C10 H10B 113.7 . . ?
N8 C10 C11 89.4(4) . . ?
H10A C10 H10B 111.0 . . ?
C11 C10 H10A 113.7 . . ?
C11 C10 H10B 113.7 . . ?
F2 C11 C10 111.0(5) . . ?
F2 C11 H11 114.2 . . ?
F2 C11 C12 112.2(6) . . ?
C10 C11 H11 114.2 . . ?
C10 C11 C12 88.3(4) . . ?
C12 C11 H11 114.2 . . ?
N8 C12 C11 90.0(5) . . ?
N8 C12 H12A 113.6 . . ?
N8 C12 H12B 113.6 . . ?
C11 C12 H12A 113.6 . . ?
C11 C12 H12B 113.6 . . ?
H12A C12 H12B 110.9 . . ?
C8 F1 Rb1 122.5(7) . 1_455 ?
H7A N7 H7B 110.7 . . ?
C7 N7 H7A 113.4 . . ?
C7 N7 H7B 113.4 . . ?
C7 N7 C9 91.1(6) . . ?
C9 N7 H7A 113.4 . . ?
C9 N7 H7B 113.4 . . ?
N7 C7 H7C 113.7 . . ?
N7 C7 H7D 113.7 . . ?
N7 C7 C8 89.7(6) . . ?
H7C C7 H7D 111.0 . . ?
C8 C7 H7C 113.7 . . ?
C8 C7 H7D 113.7 . . ?
F1 C8 C7 110.9(7) . . ?
F1 C8 H8 113.7 . . ?
F1 C8 C9 113.8(7) . . ?
C7 C8 H8 113.7 . . ?
C7 C8 C9 88.7(5) . . ?
C9 C8 H8 113.7 . . ?
N7 C9 C8 88.4(5) . . ?
N7 C9 H9A 113.9 . . ?
N7 C9 H9B 113.9 . . ?
C8 C9 H9A 113.9 . . ?
C8 C9 H9B 113.9 . . ?
H9A C9 H9B 111.1 . . ?

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
Rb1 F2 C11 C10 -172.5(3) 2_767 . . . ?
Rb1 F2 C11 C12 -75.5(6) 2_767 . . . ?
Rb1 F1 C8 C7 99.0(7) 1_455 . . . ?
Rb1 F1 C8 C9 -162.8(4) 1_455 . . . ?
F2 C11 C12 N8 -105.6(6) . . . . ?
N8 C10 C11 F2 106.9(6) . . . . ?
N8 C10 C11 C12 -6.3(5) . . . . ?
C10 N8 C12 C11 -6.5(6) . . . . ?
C10 C11 C12 N8 6.4(5) . . . . ?
C12 N8 C10 C11 6.5(6) . . . . ?
F1 C8 C9 N7 -101.7(8) . . . . ?
N7 C7 C8 F1 104.2(9) . . . . ?
N7 C7 C8 C9 -10.9(7) . . . . ?
C7 N7 C9 C8 -11.0(7) . . . . ?
C7 C8 C9 N7 10.6(7) . . . . ?
C9 N7 C7 C8 11.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.676
_oxdiff_exptl_absorpt_empirical_full_min 0.548
####################################################################### 
# 
# 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_fcya_kfecn6_260k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352613'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H7 F Fe K N7, C3 H7 F N'
_chemical_formula_sum            'C12 H14 F2 Fe K N8'
_chemical_formula_weight         403.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0909(5)
_cell_length_b                   8.4371(6)
_cell_length_c                   14.3951(6)
_cell_angle_alpha                104.053(5)
_cell_angle_beta                 90.862(4)
_cell_angle_gamma                118.541(7)
_cell_volume                     827.45(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      76.4430
_cell_measurement_theta_min      6.1600
_shelx_estimated_absorpt_T_max   0.438
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    9.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7573
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.534
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_temperature      260(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2457
_reflns_number_total             3258
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         2.141
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2587
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C6(H6), C11(H11)
1.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N13(H13A,H13B), C5(H5A,H5B), C14(H14A,H14B), C7(H7A,H7B),
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.0238(4) Uani 1 2 d S . P . .
Fe2 Fe 1.000000 0.500000 1.000000 0.0234(4) Uani 1 2 d S . P . .
K3 K 0.25157(17) 0.01050(15) 0.75030(8) 0.0337(4) Uani 1 1 d . . . . .
F8 F 0.1468(7) 0.2835(8) 0.6972(4) 0.0703(14) Uani 1 1 d . . . . .
C10 C 0.7661(8) 0.3233(7) 0.9091(4) 0.0282(11) Uani 1 1 d . . . . .
F15 F -0.1528(8) -0.0725(8) 0.8044(4) 0.0879(18) Uani 1 1 d . . . . .
N9 N 0.6271(8) 0.2246(7) 0.8561(4) 0.0453(13) Uani 1 1 d . . . . .
N16 N 0.3958(9) 0.7379(8) 0.6613(4) 0.0476(14) Uani 1 1 d . . . . .
C19 C 0.2306(8) 0.3554(7) 0.4465(4) 0.0294(11) Uani 1 1 d . . . . .
C17 C 0.4352(8) 0.6481(8) 0.6033(4) 0.0326(12) Uani 1 1 d . . . . .
N18 N 0.0682(8) 0.2713(7) 0.4188(4) 0.0433(13) Uani 1 1 d . . . . .
C21 C 1.0925(8) 0.6553(8) 0.9122(4) 0.0306(12) Uani 1 1 d . . . . .
N22 N 0.4377(9) 0.1974(8) 0.6026(4) 0.0469(14) Uani 1 1 d . . . . .
N20 N 1.1477(10) 0.7486(8) 0.8613(4) 0.0522(16) Uani 1 1 d . . . . .
N24 N 1.2236(9) 0.2977(8) 0.9155(5) 0.0488(14) Uani 1 1 d . . . . .
C23 C 0.4576(8) 0.3136(8) 0.5681(4) 0.0312(12) Uani 1 1 d . . . . .
N4 N -0.1828(8) 0.2319(8) 0.5673(4) 0.0470(13) Uani 1 1 d . . . . .
H4A H -0.299866 0.213564 0.555454 0.056 Uiso 1 1 calc R U . . .
H4B H -0.125436 0.242991 0.515109 0.056 Uiso 1 1 calc R U . . .
C25 C 1.1331(9) 0.3666(8) 0.9458(4) 0.0327(12) Uani 1 1 d . . . . .
C6 C -0.0355(10) 0.2534(9) 0.6974(5) 0.0406(14) Uani 1 1 d . . . . .
H6 H -0.080636 0.244475 0.759714 0.049 Uiso 1 1 calc R U . . .
N13 N -0.5209(10) -0.3474(9) 0.8454(5) 0.0625(18) Uani 1 1 d . . . . .
H13A H -0.599172 -0.426620 0.876205 0.075 Uiso 1 1 calc R U . . .
H13B H -0.584974 -0.347128 0.794720 0.075 Uiso 1 1 calc R U . . .
C5 C -0.0669(11) 0.3851(10) 0.6567(5) 0.0447(16) Uani 1 1 d . . . . .
H5A H -0.138138 0.435776 0.694327 0.054 Uiso 1 1 calc R U . . .
H5B H 0.049382 0.485302 0.645145 0.054 Uiso 1 1 calc R U . . .
C14 C -0.3586(13) -0.3725(10) 0.8227(6) 0.058(2) Uani 1 1 d . . . . .
H14A H -0.354660 -0.407183 0.753746 0.069 Uiso 1 1 calc R U . . .
H14B H -0.346490 -0.458292 0.852829 0.069 Uiso 1 1 calc R U . . .
C11 C -0.2222(11) -0.1691(10) 0.8732(5) 0.0512(17) Uani 1 1 d . . . . .
H11 H -0.123707 -0.147823 0.922761 0.061 Uiso 1 1 calc R U . . .
C7 C -0.1743(15) 0.0941(11) 0.6115(6) 0.064(2) Uani 1 1 d . . . . .
H7A H -0.120622 0.023154 0.573608 0.077 Uiso 1 1 calc R U . . .
H7B H -0.294839 0.010591 0.628425 0.077 Uiso 1 1 calc R U . . .
C12 C -0.3844(13) -0.1507(11) 0.9123(6) 0.0560(19) Uani 1 1 d . . . . .
H12A H -0.398935 -0.051468 0.897372 0.067 Uiso 1 1 calc R U . . .
H12B H -0.384685 -0.141888 0.980718 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C19 1.946(6) . ?
Fe1 C19 1.946(6) 2_666 ?
Fe1 C17 1.948(6) . ?
Fe1 C17 1.948(6) 2_666 ?
Fe1 C23 1.948(5) . ?
Fe1 C23 1.949(5) 2_666 ?
Fe2 C10 1.949(6) 2_767 ?
Fe2 C10 1.949(6) . ?
Fe2 C21 1.941(5) 2_767 ?
Fe2 C21 1.941(5) . ?
Fe2 C25 1.947(6) . ?
Fe2 C25 1.947(6) 2_767 ?
K3 F8 3.051(4) . ?
K3 F15 3.155(6) . ?
K3 N9 2.845(6) . ?
K3 N16 3.077(6) 1_545 ?
K3 N18 3.066(6) 2_556 ?
K3 N22 2.955(5) . ?
K3 N20 2.851(5) 1_445 ?
K3 N24 3.053(6) 1_455 ?
F8 C6 1.373(8) . ?
C10 N9 1.145(8) . ?
F15 C11 1.390(9) . ?
N16 C17 1.143(8) . ?
C19 N18 1.159(8) . ?
C21 N20 1.144(7) . ?
N22 C23 1.149(7) . ?
N24 C25 1.165(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C5 1.485(9) . ?
N4 C7 1.481(9) . ?
C6 H6 0.9800 . ?
C6 C5 1.490(9) . ?
C6 C7 1.519(11) . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N13 C14 1.456(11) . ?
N13 C12 1.530(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C11 1.501(11) . ?
C11 H11 0.9800 . ?
C11 C12 1.496(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
C19 Fe1 C19 180.0 . 2_666 ?
C19 Fe1 C17 87.2(2) 2_666 2_666 ?
C19 Fe1 C17 92.8(2) 2_666 . ?
C19 Fe1 C17 92.8(2) . 2_666 ?
C19 Fe1 C17 87.2(2) . . ?
C19 Fe1 C23 88.5(2) . . ?
C19 Fe1 C23 88.5(2) 2_666 2_666 ?
C19 Fe1 C23 91.5(2) 2_666 . ?
C19 Fe1 C23 91.5(2) . 2_666 ?
C17 Fe1 C17 180.0 . 2_666 ?
C23 Fe1 C17 86.5(2) 2_666 . ?
C23 Fe1 C17 93.5(2) . . ?
C23 Fe1 C17 86.5(2) . 2_666 ?
C23 Fe1 C17 93.5(2) 2_666 2_666 ?
C23 Fe1 C23 180.0(5) . 2_666 ?
C10 Fe2 C10 180.0 2_767 . ?
C21 Fe2 C10 89.1(2) 2_767 . ?
C21 Fe2 C10 90.9(2) . . ?
C21 Fe2 C10 89.1(2) . 2_767 ?
C21 Fe2 C10 90.9(2) 2_767 2_767 ?
C21 Fe2 C21 180.0 . 2_767 ?
C21 Fe2 C25 89.7(2) 2_767 . ?
C21 Fe2 C25 90.3(2) 2_767 2_767 ?
C21 Fe2 C25 90.3(2) . . ?
C21 Fe2 C25 89.7(2) . 2_767 ?
C25 Fe2 C10 86.5(2) 2_767 . ?
C25 Fe2 C10 93.5(2) 2_767 2_767 ?
C25 Fe2 C10 93.5(2) . . ?
C25 Fe2 C10 86.5(2) . 2_767 ?
C25 Fe2 C25 180.0(3) . 2_767 ?
F8 K3 F15 70.03(13) . . ?
F8 K3 N16 140.40(15) . 1_545 ?
F8 K3 N18 81.88(15) . 2_556 ?
F8 K3 N24 62.26(15) . 1_455 ?
N9 K3 F8 107.80(15) . . ?
N9 K3 F15 133.89(18) . . ?
N9 K3 N16 82.02(17) . 1_545 ?
N9 K3 N18 157.57(17) . 2_556 ?
N9 K3 N22 83.11(17) . . ?
N9 K3 N20 90.81(18) . 1_445 ?
N9 K3 N24 77.06(17) . 1_455 ?
N16 K3 F15 130.22(16) 1_545 . ?
N18 K3 F15 68.16(16) 2_556 . ?
N18 K3 N16 78.10(16) 2_556 1_545 ?
N22 K3 F8 60.53(14) . . ?
N22 K3 F15 126.15(15) . . ?
N22 K3 N16 83.68(16) . 1_545 ?
N22 K3 N18 84.49(16) . 2_556 ?
N22 K3 N24 108.54(16) . 1_455 ?
N20 K3 F8 142.10(16) 1_445 . ?
N20 K3 F15 73.30(17) 1_445 . ?
N20 K3 N16 73.29(17) 1_445 1_545 ?
N20 K3 N18 93.29(17) 1_445 2_556 ?
N20 K3 N22 156.80(18) 1_445 . ?
N20 K3 N24 91.71(17) 1_445 1_455 ?
N24 K3 F15 60.97(17) 1_455 . ?
N24 K3 N16 154.07(18) 1_455 1_545 ?
N24 K3 N18 124.77(17) 1_455 2_556 ?
C6 F8 K3 120.4(4) . . ?
N9 C10 Fe2 177.5(5) . . ?
C11 F15 K3 118.5(5) . . ?
C10 N9 K3 169.2(5) . . ?
C17 N16 K3 158.8(5) . 1_565 ?
N18 C19 Fe1 176.9(5) . . ?
N16 C17 Fe1 177.3(5) . . ?
C19 N18 K3 146.8(5) . 2_556 ?
N20 C21 Fe2 179.2(5) . . ?
C23 N22 K3 143.5(5) . . ?
C21 N20 K3 170.4(5) . 1_665 ?
C25 N24 K3 146.3(5) . 1_655 ?
N22 C23 Fe1 174.7(5) . . ?
H4A N4 H4B 110.9 . . ?
C5 N4 H4A 113.7 . . ?
C5 N4 H4B 113.7 . . ?
C7 N4 H4A 113.7 . . ?
C7 N4 H4B 113.7 . . ?
C7 N4 C5 89.7(5) . . ?
N24 C25 Fe2 175.6(6) . . ?
F8 C6 H6 113.6 . . ?
F8 C6 C5 112.8(6) . . ?
F8 C6 C7 112.8(6) . . ?
C5 C6 H6 113.6 . . ?
C5 C6 C7 88.1(5) . . ?
C7 C6 H6 113.6 . . ?
H13A N13 H13B 111.0 . . ?
C14 N13 H13A 113.7 . . ?
C14 N13 H13B 113.7 . . ?
C14 N13 C12 89.4(6) . . ?
C12 N13 H13A 113.7 . . ?
C12 N13 H13B 113.7 . . ?
N4 C5 C6 91.2(5) . . ?
N4 C5 H5A 113.4 . . ?
N4 C5 H5B 113.4 . . ?
C6 C5 H5A 113.4 . . ?
C6 C5 H5B 113.4 . . ?
H5A C5 H5B 110.7 . . ?
N13 C14 H14A 113.4 . . ?
N13 C14 H14B 113.4 . . ?
N13 C14 C11 91.3(6) . . ?
H14A C14 H14B 110.7 . . ?
C11 C14 H14A 113.4 . . ?
C11 C14 H14B 113.4 . . ?
F15 C11 C14 109.3(6) . . ?
F15 C11 H11 114.5 . . ?
F15 C11 C12 112.5(6) . . ?
C14 C11 H11 114.5 . . ?
C12 C11 C14 89.1(6) . . ?
C12 C11 H11 114.5 . . ?
N4 C7 C6 90.2(5) . . ?
N4 C7 H7A 113.6 . . ?
N4 C7 H7B 113.6 . . ?
C6 C7 H7A 113.6 . . ?
C6 C7 H7B 113.6 . . ?
H7A C7 H7B 110.9 . . ?
N13 C12 H12A 113.9 . . ?
N13 C12 H12B 113.9 . . ?
C11 C12 N13 88.6(6) . . ?
C11 C12 H12A 113.9 . . ?
C11 C12 H12B 113.9 . . ?
H12A C12 H12B 111.1 . . ?

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
K3 F8 C6 C5 -172.1(4) . . . . ?
K3 F8 C6 C7 -74.2(6) . . . . ?
K3 F15 C11 C14 -99.2(6) . . . . ?
K3 F15 C11 C12 163.5(5) . . . . ?
F8 C6 C5 N4 107.4(6) . . . . ?
F8 C6 C7 N4 -107.3(6) . . . . ?
F15 C11 C12 N13 101.2(7) . . . . ?
N13 C14 C11 F15 -103.8(7) . . . . ?
N13 C14 C11 C12 9.8(5) . . . . ?
C5 N4 C7 C6 -6.7(6) . . . . ?
C5 C6 C7 N4 6.7(6) . . . . ?
C14 N13 C12 C11 9.6(5) . . . . ?
C14 C11 C12 N13 -9.3(5) . . . . ?
C7 N4 C5 C6 6.8(6) . . . . ?
C7 C6 C5 N4 -6.6(6) . . . . ?
C12 N13 C14 C11 -9.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lmz_fcya_csifecn6_413k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352619'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Cs2 Fe2 N12, 4(C3 H7 F N)'
_chemical_formula_sum            'C24 H28 Cs2 F4 Fe2 N16'
_chemical_formula_weight         994.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cs Fe F'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   12.2916(5)
_cell_length_b                   12.2916(5)
_cell_length_c                   12.2916(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1857.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    448
_cell_measurement_temperature    412.98(14)
_cell_measurement_theta_max      30.4690
_cell_measurement_theta_min      2.8530
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48799
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            680
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.490
_diffrn_reflns_theta_min         2.870
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      412.98(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  30.00   0.50    2.00    --   -5.22  87.00  64.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201106000
_diffrn_orient_matrix_UB_12      0.0179942000
_diffrn_orient_matrix_UB_13      0.0509848000
_diffrn_orient_matrix_UB_21      -0.0345747000
_diffrn_orient_matrix_UB_22      0.0461254000
_diffrn_orient_matrix_UB_23      -0.0026515000
_diffrn_orient_matrix_UB_31      -0.0415926000
_diffrn_orient_matrix_UB_32      -0.0296401000
_diffrn_orient_matrix_UB_33      0.0268943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                130
_reflns_number_total             162
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         162
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      0.761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4 = C2-C3
 1.54 with sigma of 0.001
 N2-C4 = N2-C2
 1.48 with sigma of 0.001
 F1-C3
 1.38 with sigma of 0.001
 N2-C3
 2 with sigma of 0.002
 C4-C2
 2.1 with sigma of 0.002
 F1-C4
 2.1 with sigma of 0.02
 F1-N2
 2.9 with sigma of 0.02
 C3-C4 \\sim C2-C3
 with sigma of 0.02
 N2-C2 \\sim N2-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F1 \\sim N2 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(F1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cs1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Fe1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(N1)
3. Rigid body (RIGU) restrains
 F1, N2, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.125) F1(0.0417) N2(0.0417) H2B(0.0417) H2A(0.0417) C2(0.0417)
 H2C(0.0417) H2D(0.0417) C3(0.0417) H3(0.0417) C4(0.0417) H4A(0.02085)
 H4B(0.0417)
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2B,H2A), C2(H2C,H2D), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.000000 0.500000 0.500000 0.0874(6) Uani 1 48 d S TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0624(6) Uani 1 48 d S TU P . .
N1 N 0.2553(8) 0.500000 0.460(2) 0.123(3) Uani 0.25 2 d S TU P . .
C1 C 0.3451(7) 0.500000 0.500000 0.123(3) Uani 1 8 d S TU P . .
F1 F 0.227(4) 0.670(3) 0.395(2) 0.135(7) Uani 0.0417 1 d D U P A -1
N2 N 0.225(3) 0.756(3) 0.1748(17) 0.135(7) Uani 0.0417 1 d D U P A -1
H2B H 0.257552 0.817398 0.152873 0.162 Uiso 0.0417 1 calc R U P A -1
H2A H 0.189348 0.725216 0.120192 0.162 Uiso 0.0417 1 calc R U P A -1
C2 C 0.299(3) 0.681(2) 0.233(2) 0.135(7) Uani 0.0417 1 d D U P A -1
H2C H 0.374553 0.685054 0.211030 0.162 Uiso 0.0417 1 calc R U P A -1
H2D H 0.273351 0.606678 0.237748 0.162 Uiso 0.0417 1 calc R U P A -1
C3 C 0.269(2) 0.753(2) 0.3314(18) 0.135(7) Uani 0.0417 1 d D U P A -1
H3 H 0.314927 0.812090 0.359378 0.162 Uiso 0.0417 1 calc R U P A -1
C4 C 0.159(2) 0.770(4) 0.274(2) 0.135(7) Uani 0.0417 1 d D U P A -1
H4A H 0.105942 0.713082 0.286995 0.162 Uiso 0.0417 1 calc R U P A -1
H4B H 0.127645 0.841986 0.283664 0.162 Uiso 0.0417 1 calc R U P A -1


_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
Cs1 N1 3.177(11) . ?
Cs1 N1 3.177(11) 154_465 ?
Cs1 N1 3.177(11) 174 ?
Cs1 N1 3.177(11) 2_565 ?
Cs1 N1 3.177(11) 18 ?
Cs1 N1 3.177(11) 165_565 ?
Cs1 N1 3.177(11) 181 ?
Cs1 N1 3.177(11) 114_566 ?
Cs1 N1 3.177(11) 85_456 ?
Cs1 N1 3.177(11) 69_455 ?
Cs1 N1 3.177(11) 78_456 ?
Cs1 N1 3.177(11) 98_556 ?
Fe1 C1 1.904(8) 105_666 ?
Fe1 C1 1.904(9) 97_666 ?
Fe1 C1 1.904(9) . ?
Fe1 C1 1.904(8) 101_666 ?
Fe1 C1 1.904(8) 9 ?
Fe1 C1 1.904(8) 5 ?
N1 N1 0.70(4) 114_566 ?
N1 N1 0.70(4) 17_556 ?
N1 N1 0.99(5) 98_556 ?
N1 C1 1.209(15) . ?
F1 C3 1.3800(12) . ?
N2 H2B 0.8900 . ?
N2 H2A 0.8900 . ?
N2 C2 1.4800(12) . ?
N2 C4 1.4800(12) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.5400(12) . ?
C3 H3 0.9800 . ?
C3 C4 1.5400(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 Cs1 N1 88.61(15) . 181 ?
N1 Cs1 N1 88.61(15) 114_566 154_465 ?
N1 Cs1 N1 88.61(15) 174 165_565 ?
N1 Cs1 N1 12.6(7) 165_565 154_465 ?
N1 Cs1 N1 98.8(5) 98_556 78_456 ?
N1 Cs1 N1 12.6(7) 2_565 18 ?
N1 Cs1 N1 90.001(2) . 69_455 ?
N1 Cs1 N1 91.39(15) 18 154_465 ?
N1 Cs1 N1 180.0 174 78_456 ?
N1 Cs1 N1 12.6(7) 98_556 114_566 ?
N1 Cs1 N1 98.8(5) 181 165_565 ?
N1 Cs1 N1 107.9(10) 174 18 ?
N1 Cs1 N1 72.1(10) 98_556 165_565 ?
N1 Cs1 N1 72.1(10) 85_456 154_465 ?
N1 Cs1 N1 98.8(5) 85_456 69_455 ?
N1 Cs1 N1 91.39(15) . 85_456 ?
N1 Cs1 N1 167.4(7) 85_456 78_456 ?
N1 Cs1 N1 98.8(5) 181 114_566 ?
N1 Cs1 N1 81.2(5) 2_565 78_456 ?
N1 Cs1 N1 167.4(7) 2_565 114_566 ?
N1 Cs1 N1 89.999(2) . 165_565 ?
N1 Cs1 N1 167.4(7) . 18 ?
N1 Cs1 N1 81.2(5) 85_456 165_565 ?
N1 Cs1 N1 180.0 181 85_456 ?
N1 Cs1 N1 107.9(10) 2_565 165_565 ?
N1 Cs1 N1 81.2(5) 69_455 18 ?
N1 Cs1 N1 91.39(15) 78_456 165_565 ?
N1 Cs1 N1 107.9(10) 181 154_465 ?
N1 Cs1 N1 81.2(5) 181 69_455 ?
N1 Cs1 N1 98.8(5) 78_456 154_465 ?
N1 Cs1 N1 98.8(5) . 78_456 ?
N1 Cs1 N1 81.2(5) . 174 ?
N1 Cs1 N1 88.61(15) 78_456 69_455 ?
N1 Cs1 N1 180.0 165_565 69_455 ?
N1 Cs1 N1 91.39(15) 85_456 2_565 ?
N1 Cs1 N1 12.6(7) . 114_566 ?
N1 Cs1 N1 81.2(5) 85_456 114_566 ?
N1 Cs1 N1 72.1(10) 174 114_566 ?
N1 Cs1 N1 98.8(5) 174 2_565 ?
N1 Cs1 N1 167.4(7) 181 174 ?
N1 Cs1 N1 107.9(10) 78_456 114_566 ?
N1 Cs1 N1 81.2(5) 165_565 114_566 ?
N1 Cs1 N1 17.9(10) . 98_556 ?
N1 Cs1 N1 98.8(5) 69_455 114_566 ?
N1 Cs1 N1 81.2(5) 181 18 ?
N1 Cs1 N1 98.8(5) 85_456 18 ?
N1 Cs1 N1 91.39(15) 181 98_556 ?
N1 Cs1 N1 12.6(7) 85_456 174 ?
N1 Cs1 N1 167.4(7) 98_556 18 ?
N1 Cs1 N1 72.1(10) 78_456 18 ?
N1 Cs1 N1 88.61(15) 85_456 98_556 ?
N1 Cs1 N1 98.8(5) 165_565 18 ?
N1 Cs1 N1 180.0 114_566 18 ?
N1 Cs1 N1 98.8(5) . 154_465 ?
N1 Cs1 N1 81.2(5) 174 98_556 ?
N1 Cs1 N1 162.1(10) . 2_565 ?
N1 Cs1 N1 81.2(5) 174 154_465 ?
N1 Cs1 N1 98.8(5) 2_565 154_465 ?
N1 Cs1 N1 180.0(10) 2_565 98_556 ?
N1 Cs1 N1 81.2(5) 98_556 154_465 ?
N1 Cs1 N1 167.4(7) 69_455 154_465 ?
N1 Cs1 N1 91.39(15) 174 69_455 ?
N1 Cs1 N1 107.9(10) 98_556 69_455 ?
N1 Cs1 N1 88.61(15) 181 2_565 ?
N1 Cs1 N1 12.6(7) 181 78_456 ?
N1 Cs1 N1 72.1(10) 2_565 69_455 ?
C1 Fe1 C1 180.0 105_666 9 ?
C1 Fe1 C1 90.000(2) 9 . ?
C1 Fe1 C1 90.0 9 101_666 ?
C1 Fe1 C1 90.000(1) 9 5 ?
C1 Fe1 C1 90.0 9 97_666 ?
C1 Fe1 C1 90.0 105_666 101_666 ?
C1 Fe1 C1 90.000(2) 105_666 97_666 ?
C1 Fe1 C1 90.000(2) 97_666 101_666 ?
C1 Fe1 C1 90.0 101_666 . ?
C1 Fe1 C1 90.000(1) 97_666 5 ?
C1 Fe1 C1 180.0 5 101_666 ?
C1 Fe1 C1 90.000(2) 5 . ?
C1 Fe1 C1 90.0 105_666 . ?
C1 Fe1 C1 90.0 105_666 5 ?
C1 Fe1 C1 180.0 97_666 . ?
N1 N1 Cs1 81.0(5) 98_556 . ?
N1 N1 Cs1 83.7(3) 17_556 . ?
N1 N1 Cs1 83.7(3) 114_566 . ?
N1 N1 N1 45.002(4) 17_556 98_556 ?
N1 N1 N1 90.004(5) 114_566 17_556 ?
N1 N1 N1 45.002(3) 114_566 98_556 ?
N1 N1 C1 73.2(8) 114_566 . ?
N1 N1 C1 65.8(12) 98_556 . ?
N1 N1 C1 73.2(8) 17_556 . ?
C1 N1 Cs1 146.9(17) . . ?
N1 C1 Fe1 155.8(12) 17_556 . ?
N1 C1 Fe1 155.8(12) 114_566 . ?
N1 C1 Fe1 155.8(12) 98_556 . ?
N1 C1 Fe1 155.8(12) . . ?
N1 C1 N1 33.6(17) 114_566 . ?
N1 C1 N1 48(2) 98_556 . ?
N1 C1 N1 33.6(17) 17_556 98_556 ?
N1 C1 N1 33.6(17) 114_566 98_556 ?
N1 C1 N1 48(2) 17_556 114_566 ?
N1 C1 N1 33.6(17) 17_556 . ?
C3 F1 Cs1 153(2) . . ?
H2B N2 H2A 110.8 . . ?
C2 N2 H2B 113.6 . . ?
C2 N2 H2A 113.6 . . ?
C4 N2 H2B 113.6 . . ?
C4 N2 H2A 113.6 . . ?
C4 N2 C2 90.39(15) . . ?
N2 C2 H2C 114.8 . . ?
N2 C2 H2D 114.8 . . ?
N2 C2 C3 82.93(14) . . ?
H2C C2 H2D 111.9 . . ?
C3 C2 H2C 114.8 . . ?
C3 C2 H2D 114.8 . . ?
F1 C3 C2 96(2) . . ?
F1 C3 H3 124.3 . . ?
F1 C3 C4 91.6(12) . . ?
C2 C3 H3 124.3 . . ?
C2 C3 C4 85.98(14) . . ?
C4 C3 H3 124.3 . . ?
N2 C4 C3 82.93(14) . . ?
N2 C4 H4A 114.8 . . ?
N2 C4 H4B 114.8 . . ?
C3 C4 H4A 114.8 . . ?
C3 C4 H4B 114.8 . . ?
H4A C4 H4B 111.9 . . ?

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
Cs1 N1 C1 Fe1 180.000(2) . . . . ?
Cs1 N1 C1 N1 47.6(3) . . . 17_556 ?
Cs1 N1 C1 N1 0.000(2) . . . 98_556 ?
Cs1 N1 C1 N1 -47.6(3) . . . 114_566 ?
Cs1 F1 C3 C2 -94(5) . . . . ?
Cs1 F1 C3 C4 -8(5) . . . . ?
N1 N1 C1 Fe1 -132.4(3) 114_566 . . . ?
N1 N1 C1 Fe1 180.000(4) 98_556 . . . ?
N1 N1 C1 Fe1 132.4(3) 17_556 . . . ?
N1 N1 C1 N1 47.6(3) 114_566 . . 98_556 ?
N1 N1 C1 N1 -47.6(3) 98_556 . . 114_566 ?
N1 N1 C1 N1 -47.6(3) 17_556 . . 98_556 ?
N1 N1 C1 N1 -95.2(6) 17_556 . . 114_566 ?
N1 N1 C1 N1 47.6(3) 98_556 . . 17_556 ?
N1 N1 C1 N1 95.2(6) 114_566 . . 17_556 ?
F1 C3 C4 N2 -127(2) . . . . ?
N2 C2 C3 F1 121.7(13) . . . . ?
N2 C2 C3 C4 30.5(3) . . . . ?
C2 N2 C4 C3 31.8(3) . . . . ?
C2 C3 C4 N2 -30.5(3) . . . . ?
C4 N2 C2 C3 -31.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.993
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_fcya_rbfecn6_373k_auto
_database_code_depnum_ccdc_archive 'CCDC 2352616'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Fe2 N12 Rb2, 4(C3 H7 F N)'
_chemical_formula_sum            'C24 H28 F4 Fe2 N16 Rb2'
_chemical_formula_weight         899.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Rb Fe '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   12.08650(10)
_cell_length_b                   12.08650(10)
_cell_length_c                   12.08650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1765.64(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2287
_cell_measurement_temperature    373.1(2)
_cell_measurement_theta_max      74.2560
_cell_measurement_theta_min      6.3270
_shelx_estimated_absorpt_T_max   0.420
_shelx_estimated_absorpt_T_min   0.228
_exptl_absorpt_coefficient_mu    10.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3840
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.389
_diffrn_reflns_theta_min         6.343
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      373.1(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 121.00   0.50    0.10    --   45.08  37.00 120.00  188
  2  ω    -15.00  28.00   0.50    0.10    --   45.08 -19.00 -30.00   86
  3  ω    -15.00  39.00   0.50    0.10    --   45.08 -37.00 -60.00  108
  4  ω     38.00  64.00   0.50    0.30    --  108.36 -61.00   0.00   52
  5  ω     51.00 102.00   0.50    0.30    --  108.36 -94.00  30.00  102
  6  ω     83.00 110.00   0.50    0.30    --  108.36-125.00  30.00   54
  7  ω     65.00  93.00   0.50    0.10    --   45.08-125.00 -30.00   56
  8  ω     28.00  62.00   0.50    0.10    --   45.08-125.00 -30.00   68
  9  ω     42.00  82.00   0.50    0.30    --  108.36-125.00-150.00   80
 10  ω     69.00  94.00   0.50    0.30    --  108.36 -94.00-150.00   50
 11  ω     41.00  89.00   0.50    0.30    --  108.36-125.00-120.00   96
 12  ω     42.00  76.00   0.50    0.30    --  108.36-125.00  30.00   68
 13  ω     35.00  86.00   0.50    0.30    --  108.36 -94.00  60.00  102
 14  ω     62.00 105.00   0.50    0.30    --  108.36 -94.00  90.00   86
 15  ω    -74.00 -28.00   0.50    0.30    -- -102.00 143.00  82.64   92
 16  ω   -125.00 -83.00   0.50    0.30    -- -102.00 143.00  82.64   84
 17  ω   -112.00 -58.00   0.50    0.30    -- -102.00 125.00-150.00  108
 18  ω   -102.00 -34.00   0.50    0.30    -- -102.00 125.00 -90.00  136
 19  ω    -68.00 -16.00   0.50    0.10    --  -45.08 125.00  60.00  104
 20  ω    -64.00 -28.00   0.50    0.30    -- -102.00  61.00 120.00   72
 21  ω   -174.00-144.00   0.50    0.30    -- -102.00 -30.00   0.00   60
 22  ω   -155.00-127.00   0.50    0.30    -- -102.00 -61.00-120.00   56
 23  ω   -174.00 -83.00   0.50    0.30    -- -102.00 -61.00-150.00  182
 24  ω   -126.00-100.00   0.50    0.30    -- -102.00 -61.00-120.00   52
 25  ω   -123.00 -85.00   0.50    0.30    -- -102.00 -30.00   0.00   76
 26  ω   -171.00-116.00   0.50    0.30    -- -102.00 -61.00  90.00  110
 27  ω   -175.00-103.00   0.50    0.30    -- -102.00 -94.00 150.00  144
 28  ω   -117.00 -90.00   0.50    0.30    -- -102.00 -94.00 120.00   54
 29  ω   -146.00-120.00   0.50    0.30    -- -102.00 -94.00 120.00   52
 30  ω   -147.00 -96.00   0.50    0.30    -- -102.00-125.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0510548000
_diffrn_orient_matrix_UB_12      0.0460309000
_diffrn_orient_matrix_UB_13      0.1072814000
_diffrn_orient_matrix_UB_21      0.1155291000
_diffrn_orient_matrix_UB_22      0.0027624000
_diffrn_orient_matrix_UB_23      0.0538256000
_diffrn_orient_matrix_UB_31      0.0170453000
_diffrn_orient_matrix_UB_32      0.1188437000
_diffrn_orient_matrix_UB_33      -0.0428711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                127
_reflns_number_total             127
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         127
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      0.768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+0.5709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4 = C2-C3
 1.54 with sigma of 0.001
 N2-C4 = N2-C2
 1.48 with sigma of 0.001
 F1-C3
 1.38 with sigma of 0.001
 N2-C3
 2 with sigma of 0.002
 C4-C2
 2.1 with sigma of 0.002
 F1-C4
 2.1 with sigma of 0.02
 F1-N2
 2.9 with sigma of 0.02
 C3-C4 \\sim C2-C3
 with sigma of 0.02
 N2-C2 \\sim N2-C4
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F1 \\sim N2 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(F1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Rb1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(Fe1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(N1)
3. Rigid body (RIGU) restrains
 F1, N2, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N1(0.125) F1(0.0417) N2(0.0417) H2A(0.0417) H2B(0.0417) C2(0.0417)
 H2C(0.0417) H2D(0.0417) C3(0.0417) H3(0.0417) C4(0.02085) H4B(0.0417)
 H4A(0.0417)
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C4(H4B,H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.000000 0.500000 0.500000 0.0615(7) Uani 1 48 d S TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0429(7) Uani 1 48 d S TU P . .
N1 N 0.2484(5) 0.500000 0.4660(16) 0.0813(19) Uani 0.25 2 d S TU P . .
C1 C 0.3415(5) 0.500000 0.500000 0.0813(19) Uani 1 8 d S TU P . .
F1 F 0.218(3) 0.667(2) 0.384(3) 0.122(6) Uani 0.0417 1 d D U P A -1
N2 N 0.242(3) 0.756(5) 0.1632(19) 0.122(6) Uani 0.0417 1 d D U P A -1
H2A H 0.226079 0.717109 0.102435 0.147 Uiso 0.0417 1 calc R U P A -1
H2B H 0.263461 0.823932 0.145972 0.147 Uiso 0.0417 1 calc R U P A -1
C2 C 0.317(3) 0.698(4) 0.240(2) 0.122(6) Uani 0.0417 1 d D U P A -1
H2C H 0.394399 0.719700 0.234103 0.147 Uiso 0.0417 1 calc R U P A -1
H2D H 0.308925 0.618131 0.241962 0.147 Uiso 0.0417 1 calc R U P A -1
C3 C 0.251(3) 0.761(2) 0.328(2) 0.122(6) Uani 0.0417 1 d D U P A -1
H3 H 0.274918 0.829466 0.364216 0.147 Uiso 0.0417 1 calc R U P A -1
C4 C 0.153(2) 0.753(6) 0.247(3) 0.122(6) Uani 0.0417 1 d D U P A -1
H4B H 0.111911 0.683536 0.250647 0.147 Uiso 0.0417 1 calc R U P A -1
H4A H 0.103690 0.816210 0.246917 0.147 Uiso 0.0417 1 calc R U P A -1


_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
Rb1 N1 3.030(7) 165_565 ?
Rb1 N1 3.030(7) 2_565 ?
Rb1 N1 3.030(7) 85_456 ?
Rb1 N1 3.030(7) 174 ?
Rb1 N1 3.030(7) 78_456 ?
Rb1 N1 3.030(7) 181 ?
Rb1 N1 3.030(7) 18 ?
Rb1 N1 3.030(7) 69_455 ?
Rb1 N1 3.030(7) 98_556 ?
Rb1 N1 3.030(7) 58 ?
Rb1 N1 3.030(7) 114_566 ?
Rb1 N1 3.030(7) 154_465 ?
Fe1 C1 1.916(6) 105_666 ?
Fe1 C1 1.916(6) 101_666 ?
Fe1 C1 1.916(6) 9 ?
Fe1 C1 1.916(6) . ?
Fe1 C1 1.916(6) 5 ?
Fe1 C1 1.916(6) 97_666 ?
N1 N1 0.58(3) 114_566 ?
N1 N1 0.82(4) 98_556 ?
N1 N1 0.58(3) 17_556 ?
N1 C1 1.198(10) . ?
F1 C3 1.3800(13) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.4800(13) . ?
N2 C4 1.4800(13) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.5400(13) . ?
C3 H3 0.9800 . ?
C3 C4 1.5400(13) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?

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 Rb1 N1 180.0 165_565 69_455 ?
N1 Rb1 N1 105.6(7) 85_456 58 ?
N1 Rb1 N1 97.7(3) 2_565 154_465 ?
N1 Rb1 N1 180.0 154_465 58 ?
N1 Rb1 N1 82.3(4) 98_556 174 ?
N1 Rb1 N1 91.05(10) 18 154_465 ?
N1 Rb1 N1 91.05(10) 114_566 58 ?
N1 Rb1 N1 82.3(4) 165_565 114_566 ?
N1 Rb1 N1 91.05(10) 69_455 174 ?
N1 Rb1 N1 97.7(4) 2_565 174 ?
N1 Rb1 N1 11.0(5) 165_565 154_465 ?
N1 Rb1 N1 97.7(4) 69_455 114_566 ?
N1 Rb1 N1 97.7(4) 78_456 154_465 ?
N1 Rb1 N1 11.0(5) 69_455 58 ?
N1 Rb1 N1 74.4(7) 181 58 ?
N1 Rb1 N1 97.7(4) 165_565 18 ?
N1 Rb1 N1 169.0(5) 85_456 78_456 ?
N1 Rb1 N1 88.95(10) 165_565 174 ?
N1 Rb1 N1 105.6(7) 18 174 ?
N1 Rb1 N1 82.3(4) 69_455 18 ?
N1 Rb1 N1 11.0(5) 85_456 174 ?
N1 Rb1 N1 180.0 78_456 174 ?
N1 Rb1 N1 88.95(10) 114_566 154_465 ?
N1 Rb1 N1 180.0 114_566 18 ?
N1 Rb1 N1 105.6(7) 181 154_465 ?
N1 Rb1 N1 74.4(7) 85_456 154_465 ?
N1 Rb1 N1 169.0(5) 165_565 58 ?
N1 Rb1 N1 105.6(7) 165_565 2_565 ?
N1 Rb1 N1 82.3(3) 2_565 58 ?
N1 Rb1 N1 97.7(3) 98_556 58 ?
N1 Rb1 N1 74.4(7) 18 78_456 ?
N1 Rb1 N1 74.4(7) 69_455 2_565 ?
N1 Rb1 N1 82.3(4) 69_455 181 ?
N1 Rb1 N1 11.0(5) 181 78_456 ?
N1 Rb1 N1 97.7(4) 114_566 181 ?
N1 Rb1 N1 169.0(5) 114_566 2_565 ?
N1 Rb1 N1 82.3(3) 18 181 ?
N1 Rb1 N1 74.4(7) 114_566 174 ?
N1 Rb1 N1 88.95(10) 2_565 181 ?
N1 Rb1 N1 11.0(5) 18 2_565 ?
N1 Rb1 N1 91.05(10) 98_556 181 ?
N1 Rb1 N1 169.0(5) 181 174 ?
N1 Rb1 N1 82.3(4) 165_565 85_456 ?
N1 Rb1 N1 74.4(7) 165_565 98_556 ?
N1 Rb1 N1 97.7(4) 69_455 85_456 ?
N1 Rb1 N1 169.0(5) 69_455 154_465 ?
N1 Rb1 N1 82.3(3) 114_566 85_456 ?
N1 Rb1 N1 105.6(7) 69_455 98_556 ?
N1 Rb1 N1 97.7(4) 18 85_456 ?
N1 Rb1 N1 82.3(3) 98_556 154_465 ?
N1 Rb1 N1 91.05(10) 2_565 85_456 ?
N1 Rb1 N1 11.0(5) 114_566 98_556 ?
N1 Rb1 N1 88.95(10) 98_556 85_456 ?
N1 Rb1 N1 82.3(4) 174 154_465 ?
N1 Rb1 N1 180.0(7) 181 85_456 ?
N1 Rb1 N1 169.0(5) 18 98_556 ?
N1 Rb1 N1 91.05(10) 165_565 78_456 ?
N1 Rb1 N1 88.95(10) 18 58 ?
N1 Rb1 N1 88.95(10) 69_455 78_456 ?
N1 Rb1 N1 180.0(7) 2_565 98_556 ?
N1 Rb1 N1 105.6(7) 114_566 78_456 ?
N1 Rb1 N1 82.3(4) 78_456 58 ?
N1 Rb1 N1 82.3(4) 2_565 78_456 ?
N1 Rb1 N1 97.7(4) 165_565 181 ?
N1 Rb1 N1 97.7(4) 98_556 78_456 ?
N1 Rb1 N1 97.7(4) 174 58 ?
C1 Fe1 C1 180.0 105_666 9 ?
C1 Fe1 C1 90.0 9 5 ?
C1 Fe1 C1 90.0 105_666 101_666 ?
C1 Fe1 C1 90.000(1) 97_666 101_666 ?
C1 Fe1 C1 90.0 97_666 5 ?
C1 Fe1 C1 90.000(1) 5 . ?
C1 Fe1 C1 90.0 105_666 5 ?
C1 Fe1 C1 90.000(1) 105_666 97_666 ?
C1 Fe1 C1 180.0 97_666 . ?
C1 Fe1 C1 90.000(1) 9 . ?
C1 Fe1 C1 90.0 101_666 . ?
C1 Fe1 C1 90.0 9 97_666 ?
C1 Fe1 C1 180.0 5 101_666 ?
C1 Fe1 C1 90.0 9 101_666 ?
C1 Fe1 C1 90.0 105_666 . ?
N1 N1 Rb1 82.2(4) 98_556 . ?
N1 N1 Rb1 84.5(2) 114_566 . ?
N1 N1 Rb1 84.5(2) 17_556 . ?
N1 N1 N1 44.997(3) 17_556 98_556 ?
N1 N1 N1 89.994(3) 114_566 17_556 ?
N1 N1 N1 44.997(3) 114_566 98_556 ?
N1 N1 C1 76.0(6) 114_566 . ?
N1 N1 C1 76.0(6) 17_556 . ?
N1 N1 C1 69.9(9) 98_556 . ?
C1 N1 Rb1 152.1(12) . . ?
N1 C1 Fe1 159.9(9) 98_556 . ?
N1 C1 Fe1 159.9(9) 114_566 . ?
N1 C1 Fe1 159.9(9) . . ?
N1 C1 Fe1 159.9(9) 17_556 . ?
N1 C1 N1 40.1(18) . 98_556 ?
N1 C1 N1 28.1(12) 17_556 98_556 ?
N1 C1 N1 40.1(18) 17_556 114_566 ?
N1 C1 N1 28.1(12) . 17_556 ?
N1 C1 N1 28.1(12) . 114_566 ?
N1 C1 N1 28.1(12) 114_566 98_556 ?
C3 F1 Rb1 149(2) . . ?
H2A N2 H2B 110.8 . . ?
C2 N2 H2A 113.6 . . ?
C2 N2 H2B 113.6 . . ?
C2 N2 C4 90.38(16) . . ?
C4 N2 H2A 113.6 . . ?
C4 N2 H2B 113.6 . . ?
N2 C2 H2C 114.8 . . ?
N2 C2 H2D 114.8 . . ?
N2 C2 C3 82.92(15) . . ?
H2C C2 H2D 111.9 . . ?
C3 C2 H2C 114.8 . . ?
C3 C2 H2D 114.8 . . ?
F1 C3 C2 95(2) . . ?
F1 C3 H3 124.6 . . ?
F1 C3 C4 92.1(14) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 C2 85.97(15) . . ?
C4 C3 H3 124.6 . . ?
N2 C4 C3 82.92(15) . . ?
N2 C4 H4B 114.8 . . ?
N2 C4 H4A 114.8 . . ?
C3 C4 H4B 114.8 . . ?
C3 C4 H4A 114.8 . . ?
H4B C4 H4A 111.9 . . ?

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
Rb1 N1 C1 Fe1 180.000(1) . . . . ?
Rb1 N1 C1 N1 0.000(1) . . . 98_556 ?
Rb1 N1 C1 N1 46.79(16) . . . 17_556 ?
Rb1 N1 C1 N1 -46.79(16) . . . 114_566 ?
Rb1 F1 C3 C2 -127(4) . . . . ?
Rb1 F1 C3 C4 -41(4) . . . . ?
N1 N1 C1 Fe1 133.21(16) 17_556 . . . ?
N1 N1 C1 Fe1 -133.21(16) 114_566 . . . ?
N1 N1 C1 Fe1 180.000(3) 98_556 . . . ?
N1 N1 C1 N1 46.79(16) 114_566 . . 98_556 ?
N1 N1 C1 N1 93.6(3) 114_566 . . 17_556 ?
N1 N1 C1 N1 -93.6(3) 17_556 . . 114_566 ?
N1 N1 C1 N1 46.79(16) 98_556 . . 17_556 ?
N1 N1 C1 N1 -46.79(16) 17_556 . . 98_556 ?
N1 N1 C1 N1 -46.79(15) 98_556 . . 114_566 ?
F1 C3 C4 N2 -125(2) . . . . ?
N2 C2 C3 F1 122.3(15) . . . . ?
N2 C2 C3 C4 30.5(4) . . . . ?
C2 N2 C4 C3 31.8(4) . . . . ?
C2 C3 C4 N2 -30.5(4) . . . . ?
C4 N2 C2 C3 -31.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.728
