# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_eaoh_1_388k
_database_code_depnum_ccdc_archive 'CCDC 2417523'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 Fe2 K2 N12, 4(C2 H8 N O)'
_chemical_formula_sum            'C20 H32.03 Fe2 K2 N16 O4'
_chemical_formula_weight         750.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N K Fe O'
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# start Validation Reply Form
_vrf_PLAT088_eaoh_1_388k         
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.53 Note  
RESPONSE: This error arises from the 24-fold orientational disorder 
of the organic cation in the cubic phase.
;
# end Validation Reply Form

_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                   11.9108(9)
_cell_length_b                   11.9108(9)
_cell_length_c                   11.9108(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1689.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    421
_cell_measurement_temperature    388.01(10)
_cell_measurement_theta_max      24.6990
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1133
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.714
_diffrn_reflns_theta_min         2.962
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      388.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  65.00   0.50   10.00    --    0.56  21.00 -97.00   98
  2  ω     22.00  57.00   0.50   10.00    --    0.56  19.00   0.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437528000
_diffrn_orient_matrix_UB_12      -0.0169837000
_diffrn_orient_matrix_UB_13      -0.0367527000
_diffrn_orient_matrix_UB_21      0.0295707000
_diffrn_orient_matrix_UB_22      -0.0502087000
_diffrn_orient_matrix_UB_23      -0.0121987000
_diffrn_orient_matrix_UB_31      -0.0275354000
_diffrn_orient_matrix_UB_32      -0.0273992000
_diffrn_orient_matrix_UB_33      0.0450806000
_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                122
_reflns_number_total             156
_reflns_odcompleteness_completeness 99.18
_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 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         156
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.052
_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)+(0.1132P)²+1.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C2-C3
 1.53 with sigma of 0.01
 N2-C3
 2.41 with sigma of 0.01
 N2-O1
 2.8 with sigma of 0.01
 O1-C3
 1.43 with sigma of 0.01
 N2-C2
 1.47 with sigma of 0.01
 O1-C2
 2.46 with sigma of 0.01
 N2-C3
 2.49 with sigma of 0.04
 O1-C2 \\sim N2-C3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim N2 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(N2) = Uiso(C2) = Uiso(C3) = Uiso(O1)
Uanis(N1) = Uanis(C1) = Uanis(K1)
4. Rigid body (RIGU) restrains
 O1, N2, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.125) O1(0.04167) H1(0.04167) N2(0.04167) H2A(0.04167)
 H2B(0.04167) H2C(0.04167) C2(0.04167) H2D(0.04167) H2E(0.04167) C3(0.04167)
 H3A(0.04167) H3B(0.04167)
6.a Riding coordinates:
 O1(H1), N2(H2A,H2B,H2C)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2D,H2E), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe1 Fe 0.500000 0.500000 0.000000 0.0603(9) Uani 1 48 d S T P . .
K1 K 0.500000 0.000000 0.000000 0.0738(10) Uani 1 48 d S T P . .
C1 C 0.500000 0.3368(6) 0.000000 0.0738(10) Uani 1 8 d S T P . .
N1 N 0.500000 0.2408(5) 0.0267(9) 0.0738(10) Uani 0.25 2 d S T P . .
O1 O 0.180(6) 0.138(4) 0.297(5) 0.119(12) Uiso 0.0417 1 d D U P A -1
H1 H 0.116124 0.130862 0.320758 0.179 Uiso 0.0417 1 d R U P A -1
N2 N 0.387(3) 0.235(8) 0.242(8) 0.119(12) Uiso 0.0417 1 d D U P A -1
H2A H 0.445787 0.268381 0.273276 0.143 Uiso 0.0417 1 d R U P A -1
H2B H 0.402467 0.220261 0.169856 0.143 Uiso 0.0417 1 d R U P A -1
H2C H 0.372997 0.170531 0.277316 0.143 Uiso 0.0417 1 d R U P A -1
C2 C 0.288(4) 0.307(4) 0.249(5) 0.119(12) Uiso 0.0417 1 d D U P A -1
H2D H 0.292714 0.367617 0.194827 0.143 Uiso 0.0417 1 calc R U P A -1
H2E H 0.282584 0.340032 0.323713 0.143 Uiso 0.0417 1 calc R U P A -1
C3 C 0.185(4) 0.234(4) 0.226(4) 0.119(12) Uiso 0.0417 1 d D U P A -1
H3A H 0.117558 0.278822 0.236550 0.143 Uiso 0.0417 1 calc R U P A -1
H3B H 0.186595 0.210256 0.147854 0.143 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
Fe1 C1 1.944(7) 129_655 ?
Fe1 C1 1.944(7) 149_565 ?
Fe1 C1 1.944(7) 53_554 ?
Fe1 C1 1.944(7) 33_554 ?
Fe1 C1 1.944(7) 97_665 ?
Fe1 C1 1.944(7) . ?
K1 N1 2.886(6) 173 ?
K1 N1 2.886(6) 18_655 ?
K1 N1 2.886(6) 114 ?
K1 N1 2.886(6) 86 ?
K1 N1 2.886(6) 77_545 ?
K1 N1 2.886(6) 153 ?
K1 N1 2.886(6) 182_545 ?
K1 N1 2.886(6) 165_554 ?
K1 N1 2.886(6) 57_554 ?
K1 N1 2.886(6) 69 ?
K1 N1 2.886(6) 97_655 ?
K1 N1 2.886(6) 166 ?
C1 N1 1.186(9) 166 ?
C1 N1 1.186(9) 69 ?
C1 N1 1.186(9) 98 ?
C1 N1 1.186(9) . ?
N1 N1 0.449(15) 166 ?
N1 N1 0.64(2) 98 ?
N1 N1 0.449(15) 69 ?
O1 H1 0.8200 . ?
O1 C3 1.429(11) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8901 . ?
N2 H2C 0.8901 . ?
N2 C2 1.469(11) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.529(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 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
C1 Fe1 C1 180.0 129_655 33_554 ?
C1 Fe1 C1 90.0 97_665 149_565 ?
C1 Fe1 C1 180.0 97_665 . ?
C1 Fe1 C1 90.0 129_655 97_665 ?
C1 Fe1 C1 90.0 129_655 . ?
C1 Fe1 C1 90.0 33_554 97_665 ?
C1 Fe1 C1 90.0 33_554 149_565 ?
C1 Fe1 C1 90.0 129_655 53_554 ?
C1 Fe1 C1 180.0 53_554 149_565 ?
C1 Fe1 C1 90.0 33_554 53_554 ?
C1 Fe1 C1 90.0 33_554 . ?
C1 Fe1 C1 90.0 97_665 53_554 ?
C1 Fe1 C1 90.0 53_554 . ?
C1 Fe1 C1 90.0 129_655 149_565 ?
C1 Fe1 C1 90.0 149_565 . ?
N1 K1 N1 102.6(4) 69 153 ?
N1 K1 N1 83.7(2) 114 86 ?
N1 K1 N1 90.69(5) 114 57_554 ?
N1 K1 N1 96.3(2) 77_545 153 ?
N1 K1 N1 180.0 182_545 86 ?
N1 K1 N1 180.0 57_554 153 ?
N1 K1 N1 8.9(3) 182_545 57_554 ?
N1 K1 N1 96.3(2) 114 166 ?
N1 K1 N1 102.6(4) 77_545 86 ?
N1 K1 N1 96.3(2) 182_545 166 ?
N1 K1 N1 77.4(4) 69 57_554 ?
N1 K1 N1 83.7(2) 18_655 182_545 ?
N1 K1 N1 83.7(2) 77_545 57_554 ?
N1 K1 N1 102.6(4) 173 182_545 ?
N1 K1 N1 96.3(2) 69 86 ?
N1 K1 N1 89.31(5) 114 153 ?
N1 K1 N1 180.0 165_554 69 ?
N1 K1 N1 171.1(3) 182_545 153 ?
N1 K1 N1 8.9(3) 165_554 97_655 ?
N1 K1 N1 12.6(4) 69 166 ?
N1 K1 N1 171.1(3) 69 97_655 ?
N1 K1 N1 90.69(5) 77_545 166 ?
N1 K1 N1 83.7(2) 165_554 114 ?
N1 K1 N1 90.0 57_554 166 ?
N1 K1 N1 96.3(2) 69 114 ?
N1 K1 N1 77.4(4) 77_545 182_545 ?
N1 K1 N1 77.4(4) 97_655 114 ?
N1 K1 N1 83.7(2) 165_554 86 ?
N1 K1 N1 96.3(2) 165_554 18_655 ?
N1 K1 N1 89.31(5) 97_655 86 ?
N1 K1 N1 83.7(2) 69 18_655 ?
N1 K1 N1 96.3(2) 18_655 86 ?
N1 K1 N1 102.6(4) 97_655 18_655 ?
N1 K1 N1 77.4(4) 173 86 ?
N1 K1 N1 180.0(4) 114 18_655 ?
N1 K1 N1 102.6(4) 165_554 57_554 ?
N1 K1 N1 90.69(5) 165_554 77_545 ?
N1 K1 N1 96.3(2) 97_655 57_554 ?
N1 K1 N1 89.31(5) 69 77_545 ?
N1 K1 N1 89.31(5) 18_655 57_554 ?
N1 K1 N1 96.3(2) 97_655 77_545 ?
N1 K1 N1 96.3(2) 173 57_554 ?
N1 K1 N1 171.1(3) 114 77_545 ?
N1 K1 N1 77.4(4) 165_554 153 ?
N1 K1 N1 8.9(3) 18_655 77_545 ?
N1 K1 N1 83.7(2) 97_655 153 ?
N1 K1 N1 89.31(5) 165_554 173 ?
N1 K1 N1 90.69(5) 18_655 153 ?
N1 K1 N1 90.69(5) 69 173 ?
N1 K1 N1 83.7(2) 173 153 ?
N1 K1 N1 83.7(2) 97_655 173 ?
N1 K1 N1 8.9(3) 86 153 ?
N1 K1 N1 8.9(3) 114 173 ?
N1 K1 N1 167.4(4) 165_554 166 ?
N1 K1 N1 171.1(3) 18_655 173 ?
N1 K1 N1 171.1(3) 97_655 166 ?
N1 K1 N1 180.00(3) 77_545 173 ?
N1 K1 N1 83.7(2) 18_655 166 ?
N1 K1 N1 96.3(2) 165_554 182_545 ?
N1 K1 N1 89.31(5) 173 166 ?
N1 K1 N1 83.7(2) 69 182_545 ?
N1 K1 N1 83.7(2) 86 166 ?
N1 K1 N1 90.69(5) 97_655 182_545 ?
N1 K1 N1 90.0 153 166 ?
N1 K1 N1 96.3(2) 114 182_545 ?
N1 K1 N1 171.1(3) 86 57_554 ?
N1 C1 Fe1 164.5(5) 69 . ?
N1 C1 Fe1 164.5(5) 98 . ?
N1 C1 Fe1 164.5(5) 166 . ?
N1 C1 Fe1 164.5(5) . . ?
N1 C1 N1 21.8(7) 166 98 ?
N1 C1 N1 21.8(7) 166 . ?
N1 C1 N1 21.8(7) 98 69 ?
N1 C1 N1 21.8(7) 69 . ?
N1 C1 N1 31.1(10) 166 69 ?
N1 C1 N1 31.1(10) 98 . ?
C1 N1 K1 158.1(7) . . ?
N1 N1 K1 85.54(15) 166 . ?
N1 N1 K1 85.54(15) 69 . ?
N1 N1 K1 83.7(2) 98 . ?
N1 N1 C1 79.1(3) 69 . ?
N1 N1 C1 79.1(3) 166 . ?
N1 N1 C1 74.5(5) 98 . ?
N1 N1 N1 44.997(3) 69 98 ?
N1 N1 N1 89.994(5) 166 69 ?
N1 N1 N1 44.997(2) 166 98 ?
C3 O1 H1 108.9 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.8 . . ?
C2 N2 H2B 109.8 . . ?
C2 N2 H2C 108.8 . . ?
N2 C2 H2D 110.2 . . ?
N2 C2 H2E 110.2 . . ?
N2 C2 C3 107.4(10) . . ?
H2D C2 H2E 108.5 . . ?
C3 C2 H2D 110.2 . . ?
C3 C2 H2E 110.2 . . ?
O1 C3 C2 112.3(11) . . ?
O1 C3 H3A 109.1 . . ?
O1 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?

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
Fe1 C1 N1 K1 180.000(1) . . . . ?
Fe1 C1 N1 N1 180.000(2) . . . 98 ?
Fe1 C1 N1 N1 133.94(7) . . . 166 ?
Fe1 C1 N1 N1 -133.94(6) . . . 69 ?
N1 C1 N1 K1 46.06(7) 166 . . . ?
N1 C1 N1 K1 -46.06(7) 69 . . . ?
N1 C1 N1 K1 0.000(1) 98 . . . ?
N1 C1 N1 N1 -92.13(13) 69 . . 166 ?
N1 C1 N1 N1 46.06(7) 98 . . 69 ?
N1 C1 N1 N1 -46.06(7) 69 . . 98 ?
N1 C1 N1 N1 92.13(13) 166 . . 69 ?
N1 C1 N1 N1 -46.06(7) 98 . . 166 ?
N1 C1 N1 N1 46.06(7) 166 . . 98 ?
N2 C2 C3 O1 54(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 6.098
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_ohea_kfecn6_368k_coordination
_database_code_depnum_ccdc_archive 'CCDC 2417524'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Fe K N6, 2(C2 H8 N O)'
_chemical_formula_sum            'C10 H16 Fe K N8 O2'
_chemical_formula_weight         375.26

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8245(2)
_cell_length_b                   11.7157(3)
_cell_length_c                   11.9825(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.798(2)
_cell_angle_gamma                90
_cell_volume                     1659.15(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    368(2)
_cell_measurement_reflns_used    5733
_cell_measurement_theta_min      5.1470
_cell_measurement_theta_max      72.3840

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.716
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      368(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16024
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.175
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.593
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2910
_reflns_number_gt                2074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+1.0882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2910
_refine_ls_number_parameters     210
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.72508(2) 0.24762(2) -0.01012(2) 0.02563(8) Uani 1 1 d . . . . .
K1 K 1.72442(4) 0.24494(4) -0.50452(4) 0.03583(13) Uani 1 1 d . . . . .
O1A O 1.9546(3) 0.1126(3) -0.3009(3) 0.0700(5) Uani 0.5 1 d D U P A 1
H1A H 1.961209 0.168613 -0.260215 0.105 Uiso 0.5 1 d R U P A 1
O1B O 1.9645(3) 0.1070(3) -0.3263(3) 0.0700(5) Uani 0.5 1 d D U P B 2
H1B H 1.914334 0.089517 -0.371872 0.105 Uiso 0.5 1 calc R U P B 2
O2A O 2.1153(3) 0.5028(4) -0.1746(4) 0.0736(14) Uani 0.4 1 d D U P C 1
H2A H 2.102100 0.522949 -0.110750 0.110 Uiso 0.4 1 calc R U P C 1
O2B O 2.1114(2) 0.5275(2) -0.3038(2) 0.0676(9) Uani 0.6 1 d D U P D 2
H2B H 2.166009 0.570101 -0.294736 0.101 Uiso 0.6 1 calc R U P D 2
N1 N 1.72025(17) 0.24496(14) 0.24765(15) 0.0422(6) Uani 1 1 d . . . . .
N2 N 1.98398(18) 0.2779(2) -0.01466(19) 0.0644(7) Uani 1 1 d . . . . .
N3 N 1.72145(17) 0.25164(14) -0.26708(15) 0.0431(4) Uani 1 1 d . . . . .
N4 N 1.46665(16) 0.2134(2) -0.01894(19) 0.0626(7) Uani 1 1 d . . . . .
N5 N 1.76890(19) -0.01170(17) 0.00052(17) 0.0623(7) Uani 1 1 d . . . . .
N6 N 1.6976(2) 0.50990(17) -0.00690(18) 0.0670(7) Uani 1 1 d . . . . .
N7 N 2.14739(16) -0.01423(17) -0.24870(16) 0.0589(6) Uani 1 1 d . . . . .
H7A H 2.147582 0.035009 -0.305248 0.071 Uiso 1 1 calc R U . . .
H7B H 2.198471 -0.068559 -0.259649 0.071 Uiso 1 1 calc R U . . .
H7C H 2.164406 0.022262 -0.185225 0.071 Uiso 1 1 calc R U . . .
N8 N 1.96038(16) 0.35632(18) -0.26654(15) 0.0548(6) Uani 1 1 d . . . . .
H8A H 1.993044 0.348345 -0.331990 0.066 Uiso 1 1 calc R U . . .
H8B H 1.898766 0.312759 -0.265240 0.066 Uiso 1 1 calc R U . . .
H8C H 2.008605 0.335146 -0.211887 0.066 Uiso 1 1 calc R U . . .
C1 C 1.72327(19) 0.24640(15) 0.15295(19) 0.0344(6) Uani 1 1 d . . . . .
C2 C 1.88814(18) 0.26693(18) -0.01066(18) 0.0372(6) Uani 1 1 d . . . . .
C3 C 1.7215(2) 0.24812(18) -0.17155(19) 0.0431(4) Uani 1 1 d . . . . .
C4 C 1.56203(18) 0.22607(18) -0.01613(18) 0.0364(6) Uani 1 1 d . . . . .
C5 C 1.74973(18) 0.08411(19) -0.00651(17) 0.0398(6) Uani 1 1 d . . . . .
C6 C 1.70710(19) 0.41250(19) -0.00966(16) 0.0405(6) Uani 1 1 d . . . . .
C7A C 1.95644(9) 0.03695(7) -0.2292(3) 0.0700(5) Uani 0.5 1 d D U P B 2
H7AA H 1.878957 0.011800 -0.221290 0.084 Uiso 0.5 1 calc R U P B 2
H7AB H 1.979075 0.080039 -0.163123 0.084 Uiso 0.5 1 calc R U P B 2
C7B C 1.93533(5) 0.01760(6) -0.2374(4) 0.0700(5) Uani 0.5 1 d D U P A 1
H7BA H 1.866539 -0.019696 -0.264423 0.084 Uiso 0.5 1 calc R U P A 1
H7BB H 1.924774 0.040350 -0.160574 0.084 Uiso 0.5 1 calc R U P A 1
C8 C 2.03418(4) -0.06631(5) -0.2420(2) 0.0700(5) Uani 1 1 d D . . . .
H8AA H 2.033395 -0.114203 -0.176001 0.084 Uiso 0.5 1 calc R U P B 1
H8AB H 2.021938 -0.115485 -0.306382 0.084 Uiso 0.5 1 calc R U P B 1
H8BC H 2.030314 -0.116854 -0.178123 0.084 Uiso 0.5 1 calc R U P B 2
H8BD H 2.014583 -0.108823 -0.309334 0.084 Uiso 0.5 1 calc R U P B 2
C9 C 1.92904(5) 0.47443(7) -0.25108(18) 0.0762(10) Uani 1 1 d D . . . .
H9BC H 1.874777 0.479012 -0.192194 0.091 Uiso 0.6 1 calc R U P E 2
H9BD H 1.892253 0.502292 -0.319261 0.091 Uiso 0.6 1 calc R U P E 2
H9AA H 1.891065 0.482623 -0.180940 0.091 Uiso 0.4 1 calc R U P F 1
H9AB H 1.876713 0.497575 -0.310815 0.091 Uiso 0.4 1 calc R U P F 1
C10A C 2.03335(7) 0.55170(9) -0.2506(5) 0.0685(17) Uani 0.4 1 d D U P C 1
H10A H 2.063340 0.556202 -0.324866 0.082 Uiso 0.4 1 calc R U P C 1
H10B H 2.013679 0.628096 -0.226745 0.082 Uiso 0.4 1 calc R U P C 1
C10B C 2.02975(7) 0.55169(9) -0.2211(2) 0.0661(13) Uani 0.6 1 d D U P D 2
H10C H 2.007600 0.631389 -0.223702 0.079 Uiso 0.6 1 calc R U P D 2
H10D H 2.060097 0.534362 -0.146851 0.079 Uiso 0.6 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.934(2) . ?
Fe1 C5 1.938(2) . ?
Fe1 C2 1.942(2) . ?
Fe1 C6 1.943(2) . ?
Fe1 C4 1.944(2) . ?
Fe1 C1 1.955(2) . ?
K1 N3 2.8476(19) . ?
K1 N5 2.853(2) 2_854 ?
K1 N2 2.854(2) 4_565 ?
K1 N6 2.906(2) 2_844 ?
K1 N4 2.916(2) 4_665 ?
K1 N1 2.9685(19) 1_554 ?
O1A C7B 1.371(4) . ?
O1A H1A 0.8200 . ?
O1B C7A 1.429(4) . ?
O1B H1B 0.8200 . ?
O2A C10A 1.429(5) . ?
O2A H2A 0.8200 . ?
O2B C10B 1.433(3) . ?
O2B H2B 0.8200 . ?
N1 C1 1.137(3) . ?
N2 C2 1.143(3) . ?
N3 C3 1.145(3) . ?
N4 C4 1.137(3) . ?
N5 C5 1.148(3) . ?
N6 C6 1.147(3) . ?
N7 C8 1.476(2) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N8 C9 1.446(2) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
C7A C8 1.5299(8) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B C8 1.5296(6) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C9 C10B 1.5296(8) . ?
C9 C10A 1.5298(8) . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 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
C3 Fe1 C5 91.37(9) . . ?
C3 Fe1 C2 89.25(10) . . ?
C5 Fe1 C2 88.09(9) . . ?
C3 Fe1 C6 90.05(9) . . ?
C5 Fe1 C6 177.27(9) . . ?
C2 Fe1 C6 89.59(9) . . ?
C3 Fe1 C4 88.44(10) . . ?
C5 Fe1 C4 91.19(9) . . ?
C2 Fe1 C4 177.56(9) . . ?
C6 Fe1 C4 91.19(9) . . ?
C3 Fe1 C1 178.10(10) . . ?
C5 Fe1 C1 88.68(8) . . ?
C2 Fe1 C1 92.65(9) . . ?
C6 Fe1 C1 89.99(8) . . ?
C4 Fe1 C1 89.66(9) . . ?
N3 K1 N5 87.53(5) . 2_854 ?
N3 K1 N2 90.09(6) . 4_565 ?
N5 K1 N2 96.97(7) 2_854 4_565 ?
N3 K1 N6 89.59(6) . 2_844 ?
N5 K1 N6 159.68(7) 2_854 2_844 ?
N2 K1 N6 103.14(7) 4_565 2_844 ?
N3 K1 N4 95.59(6) . 4_665 ?
N5 K1 N4 78.86(7) 2_854 4_665 ?
N2 K1 N4 172.76(7) 4_565 4_665 ?
N6 K1 N4 81.42(7) 2_844 4_665 ?
N3 K1 N1 177.71(5) . 1_554 ?
N5 K1 N1 90.94(5) 2_854 1_554 ?
N2 K1 N1 88.40(6) 4_565 1_554 ?
N6 K1 N1 92.43(5) 2_844 1_554 ?
N4 K1 N1 85.77(6) 4_665 1_554 ?
C7B O1A H1A 109.5 . . ?
C7A O1B H1B 109.5 . . ?
C10A O2A H2A 109.5 . . ?
C10B O2B H2B 109.5 . . ?
C1 N1 K1 177.12(18) . 1_556 ?
C2 N2 K1 167.2(2) . 4_666 ?
C3 N3 K1 176.28(16) . . ?
C4 N4 K1 162.1(2) . 4_566 ?
C5 N5 K1 169.75(19) . 2_844 ?
C6 N6 K1 155.9(2) . 2_854 ?
C8 N7 H7A 109.5 . . ?
C8 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C8 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C9 N8 H8A 109.5 . . ?
C9 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
C9 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
N1 C1 Fe1 178.8(2) . . ?
N2 C2 Fe1 177.8(2) . . ?
N3 C3 Fe1 177.8(2) . . ?
N4 C4 Fe1 179.6(2) . . ?
N5 C5 Fe1 176.0(2) . . ?
N6 C6 Fe1 178.4(2) . . ?
O1B C7A C8 108.5(2) . . ?
O1B C7A H7AA 110.0 . . ?
C8 C7A H7AA 110.0 . . ?
O1B C7A H7AB 110.0 . . ?
C8 C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.4 . . ?
O1A C7B C8 111.2(2) . . ?
O1A C7B H7BA 109.4 . . ?
C8 C7B H7BA 109.4 . . ?
O1A C7B H7BB 109.4 . . ?
C8 C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108.0 . . ?
N7 C8 C7B 115.58(9) . . ?
N7 C8 C7A 103.14(10) . . ?
N7 C8 H8AA 108.4 . . ?
C7B C8 H8AA 108.4 . . ?
N7 C8 H8AB 108.4 . . ?
C7B C8 H8AB 108.4 . . ?
H8AA C8 H8AB 107.4 . . ?
N7 C8 H8BC 111.1 . . ?
C7A C8 H8BC 111.1 . . ?
N7 C8 H8BD 111.1 . . ?
C7A C8 H8BD 111.1 . . ?
H8BC C8 H8BD 109.1 . . ?
N8 C9 C10B 113.31(10) . . ?
N8 C9 C10A 110.92(10) . . ?
N8 C9 H9BC 108.9 . . ?
C10B C9 H9BC 108.9 . . ?
N8 C9 H9BD 108.9 . . ?
C10B C9 H9BD 108.9 . . ?
H9BC C9 H9BD 107.7 . . ?
N8 C9 H9AA 109.5 . . ?
C10A C9 H9AA 109.5 . . ?
N8 C9 H9AB 109.5 . . ?
C10A C9 H9AB 109.5 . . ?
H9AA C9 H9AB 108.0 . . ?
O2A C10A C9 107.2(3) . . ?
O2A C10A H10A 110.3 . . ?
C9 C10A H10A 110.3 . . ?
O2A C10A H10B 110.3 . . ?
C9 C10A H10B 110.3 . . ?
H10A C10A H10B 108.5 . . ?
O2B C10B C9 104.90(17) . . ?
O2B C10B H10C 110.8 . . ?
C9 C10B H10C 110.8 . . ?
O2B C10B H10D 110.8 . . ?
C9 C10B H10D 110.8 . . ?
H10C C10B H10D 108.8 . . ?

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
O1A C7B C8 N7 35.1(4) . . . . ?
O1B C7A C8 N7 61.7(3) . . . . ?
N8 C9 C10A O2A -49.5(4) . . . . ?
N8 C9 C10B O2B 50.9(2) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_ohea_kfecn6_300k_coordination2_auto
_database_code_depnum_ccdc_archive 'CCDC 2417525'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 Fe K N8 O2'
_chemical_formula_weight         375.26

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.13650(10)
_cell_length_b                   11.7020(2)
_cell_length_c                   15.6616(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.6670(10)
_cell_angle_gamma                90
_cell_volume                     1633.71(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7838
_cell_measurement_theta_min      4.7400
_cell_measurement_theta_max      73.3140

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.867
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15161
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.760
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_full        66.583
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2876
_reflns_number_gt                2560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+2.4294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2876
_refine_ls_number_parameters     192
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33031(5) 0.76774(4) 0.57171(3) 0.01986(18) Uani 1 1 d . . . . .
K1 K 0.30789(8) 0.27265(6) 0.57868(4) 0.0285(2) Uani 1 1 d . . . . .
O1 O 0.5165(3) 0.3759(2) 0.72968(16) 0.0362(6) Uani 1 1 d . . . . .
H1 H 0.579933 0.398084 0.703687 0.054 Uiso 1 1 calc R U . . .
O2 O 0.7343(3) 0.4775(2) 0.65652(18) 0.0473(7) Uani 1 1 d . . . . .
H2 H 0.710244 0.489638 0.603726 0.071 Uiso 1 1 calc R U . . .
N8 N 0.9615(3) 0.6374(3) 0.71570(19) 0.0336(7) Uani 1 1 d . . . . .
H8C H 0.875010 0.667692 0.687469 0.040 Uiso 1 1 calc R U . . .
H8D H 1.035151 0.687612 0.717012 0.040 Uiso 1 1 calc R U . . .
H8E H 0.955591 0.620014 0.770158 0.040 Uiso 1 1 calc R U . . .
N7 N 0.6611(4) 0.4708(3) 0.8922(2) 0.0507(7) Uani 1 1 d . . . . .
H7A H 0.697228 0.413782 0.865307 0.061 Uiso 1 1 calc R U . . .
H7B H 0.612026 0.442324 0.930598 0.061 Uiso 1 1 calc R U . . .
H7C H 0.736488 0.514300 0.920043 0.061 Uiso 1 1 calc R U . . .
N3 N 0.3628(4) 0.8111(3) 0.38237(19) 0.0411(8) Uani 1 1 d . . . . .
C3 C 0.3495(4) 0.7919(3) 0.4520(2) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.1140(4) 0.7800(3) 0.5354(2) 0.0299(7) Uani 1 1 d . . . . .
N4 N 0.6759(4) 0.7529(3) 0.6233(2) 0.0424(8) Uani 1 1 d . . . . .
N5 N 0.2905(4) 0.7424(3) 0.7615(2) 0.0398(8) Uani 1 1 d . . . . .
C5 C 0.3101(4) 0.7499(3) 0.6920(2) 0.0264(7) Uani 1 1 d . . . . .
N1 N 0.3004(4) 0.5081(3) 0.5376(2) 0.0395(6) Uani 1 1 d . . . . .
C1 C 0.3136(5) 0.6040(3) 0.5517(2) 0.0395(6) Uani 1 1 d . . . . .
C4 C 0.5472(4) 0.7570(3) 0.6061(2) 0.0277(7) Uani 1 1 d . . . . .
N6 N 0.3410(4) 1.0297(3) 0.5992(2) 0.0478(8) Uani 1 1 d . . . . .
C6 C 0.3406(3) 0.9322(3) 0.5897(2) 0.0276(7) Uani 1 1 d . . . . .
N2 N -0.0138(4) 0.7902(4) 0.5151(2) 0.0520(9) Uani 1 1 d . . . . .
C9 C 0.9924(4) 0.5335(3) 0.6703(3) 0.0406(9) Uani 1 1 d . . . . .
H9A H 1.094053 0.508248 0.694724 0.049 Uiso 1 1 calc R U . . .
H9B H 0.984668 0.550526 0.608857 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4517(5) 0.4706(4) 0.7627(3) 0.0533(12) Uani 1 1 d D . . . .
H8A H 0.372492 0.443523 0.789986 0.064 Uiso 1 1 calc R U . . .
H8B H 0.405885 0.519435 0.714183 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8848(5) 0.4396(3) 0.6787(3) 0.0469(10) Uani 1 1 d . . . . .
H10A H 0.897807 0.376785 0.640670 0.056 Uiso 1 1 calc R U . . .
H10B H 0.907041 0.411534 0.738466 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5585(5) 0.5398(4) 0.8275(3) 0.0507(7) Uani 1 1 d D . . . .
H7D H 0.616782 0.587362 0.796578 0.061 Uiso 1 1 calc R U . . .
H7E H 0.502109 0.589916 0.857694 0.061 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 C2 1.938(4) . ?
Fe1 C4 1.940(4) . ?
Fe1 C1 1.942(4) . ?
Fe1 C3 1.942(3) . ?
Fe1 C5 1.944(3) . ?
Fe1 C6 1.944(3) . ?
K1 N1 2.827(3) . ?
K1 N5 2.861(3) 2_546 ?
K1 N2 2.862(3) 3_566 ?
K1 N6 2.869(3) 1_545 ?
K1 O1 2.951(3) . ?
K1 N3 3.095(3) 3_666 ?
K1 N4 3.214(4) 3_666 ?
K1 C3 3.356(3) 3_666 ?
K1 C4 3.454(3) 3_666 ?
O1 C8 1.408(4) . ?
O1 H1 0.8200 . ?
O2 C10 1.414(5) . ?
O2 H2 0.8200 . ?
N8 C9 1.467(4) . ?
N8 H8C 0.8900 . ?
N8 H8D 0.8900 . ?
N8 H8E 0.8900 . ?
N7 C7 1.463(5) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N3 C3 1.145(4) . ?
C2 N2 1.147(5) . ?
N4 C4 1.148(5) . ?
N5 C5 1.144(5) . ?
N1 C1 1.146(5) . ?
N6 C6 1.151(5) . ?
C9 C10 1.500(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 C7 1.484(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 H7D 0.9700 . ?
C7 H7E 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
C2 Fe1 C4 178.95(14) . . ?
C2 Fe1 C1 89.24(16) . . ?
C4 Fe1 C1 91.14(16) . . ?
C2 Fe1 C3 90.47(14) . . ?
C4 Fe1 C3 88.55(14) . . ?
C1 Fe1 C3 90.49(15) . . ?
C2 Fe1 C5 89.13(14) . . ?
C4 Fe1 C5 91.84(14) . . ?
C1 Fe1 C5 91.69(14) . . ?
C3 Fe1 C5 177.78(13) . . ?
C2 Fe1 C6 89.04(14) . . ?
C4 Fe1 C6 90.58(14) . . ?
C1 Fe1 C6 178.22(15) . . ?
C3 Fe1 C6 89.09(14) . . ?
C5 Fe1 C6 88.72(13) . . ?
N1 K1 N5 108.88(10) . 2_546 ?
N1 K1 N2 99.25(11) . 3_566 ?
N5 K1 N2 88.69(10) 2_546 3_566 ?
N1 K1 N6 171.03(10) . 1_545 ?
N5 K1 N6 79.92(10) 2_546 1_545 ?
N2 K1 N6 82.33(11) 3_566 1_545 ?
N1 K1 O1 76.28(8) . . ?
N5 K1 O1 67.75(8) 2_546 . ?
N2 K1 O1 152.31(9) 3_566 . ?
N6 K1 O1 106.39(9) 1_545 . ?
N1 K1 N3 109.11(10) . 3_666 ?
N5 K1 N3 105.47(9) 2_546 3_666 ?
N2 K1 N3 141.49(11) 3_566 3_666 ?
N6 K1 N3 65.81(10) 1_545 3_666 ?
O1 K1 N3 62.78(8) . 3_666 ?
N1 K1 N4 82.54(9) . 3_666 ?
N5 K1 N4 160.21(10) 2_546 3_666 ?
N2 K1 N4 73.24(10) 3_566 3_666 ?
N6 K1 N4 89.52(10) 1_545 3_666 ?
O1 K1 N4 131.76(8) . 3_666 ?
N3 K1 N4 84.95(8) 3_666 3_666 ?
N1 K1 C3 99.41(9) . 3_666 ?
N5 K1 C3 125.40(9) 2_546 3_666 ?
N2 K1 C3 132.00(10) 3_566 3_666 ?
N6 K1 C3 73.39(9) 1_545 3_666 ?
O1 K1 C3 75.40(7) . 3_666 ?
N3 K1 C3 19.93(8) 3_666 3_666 ?
N4 K1 C3 65.94(8) 3_666 3_666 ?
N1 K1 C4 84.34(9) . 3_666 ?
N5 K1 C4 166.50(9) 2_546 3_666 ?
N2 K1 C4 91.92(9) 3_566 3_666 ?
N6 K1 C4 86.79(9) 1_545 3_666 ?
O1 K1 C4 114.43(8) . 3_666 ?
N3 K1 C4 66.34(8) 3_666 3_666 ?
N4 K1 C4 19.41(8) 3_666 3_666 ?
C3 K1 C4 46.88(8) 3_666 3_666 ?
C8 O1 K1 111.5(2) . . ?
C8 O1 H1 109.5 . . ?
K1 O1 H1 97.7 . . ?
C10 O2 H2 109.5 . . ?
C9 N8 H8C 109.5 . . ?
C9 N8 H8D 109.5 . . ?
H8C N8 H8D 109.5 . . ?
C9 N8 H8E 109.5 . . ?
H8C N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C7 N7 H7A 109.5 . . ?
C7 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C7 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C3 N3 K1 93.0(2) . 3_666 ?
N3 C3 Fe1 176.9(3) . . ?
N3 C3 K1 67.1(2) . 3_666 ?
Fe1 C3 K1 112.94(13) . 3_666 ?
N2 C2 Fe1 178.0(3) . . ?
C4 N4 K1 92.2(2) . 3_666 ?
C5 N5 K1 165.3(3) . 2_556 ?
N5 C5 Fe1 176.1(3) . . ?
C1 N1 K1 156.2(3) . . ?
N1 C1 Fe1 177.9(4) . . ?
N4 C4 Fe1 177.2(3) . . ?
N4 C4 K1 68.4(2) . 3_666 ?
Fe1 C4 K1 109.25(13) . 3_666 ?
C6 N6 K1 166.2(3) . 1_565 ?
N6 C6 Fe1 177.4(3) . . ?
C2 N2 K1 154.1(3) . 3_566 ?
N8 C9 C10 111.4(3) . . ?
N8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O1 C8 C7 114.5(3) . . ?
O1 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
O1 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O2 C10 C9 111.7(3) . . ?
O2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
O2 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N7 C7 C8 113.4(4) . . ?
N7 C7 H7D 108.9 . . ?
C8 C7 H7D 108.9 . . ?
N7 C7 H7E 108.9 . . ?
C8 C7 H7E 108.9 . . ?
H7D C7 H7E 107.7 . . ?

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
K1 O1 C8 C7 -169.1(3) . . . . ?
N8 C9 C10 O2 50.0(5) . . . . ?
O1 C8 C7 N7 -43.9(6) . . . . ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_eaoh__1_300k_cool_auto
_database_code_depnum_ccdc_archive 'CCDC 2434343'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe K N6, 2(C2 H8 N O)'
_chemical_formula_sum            'C10 H16 Fe K N8 O2'
_chemical_formula_weight         375.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe 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'
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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7784(5)
_cell_length_b                   11.6709(4)
_cell_length_c                   11.9663(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.024(3)
_cell_angle_gamma                90
_cell_volume                     1643.93(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10085
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      49.7720
_cell_measurement_theta_min      2.3620
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13784
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  44.00   0.50    2.17    --    0.76  46.00 -48.32   50
  2  ω     17.00  42.00   0.50    2.17    --    0.76  43.00  -7.85   50
  3  ω     19.00  44.00   0.50    2.17    --    0.76  48.00 -65.19   50
  4  ω     24.00  53.00   0.50    2.17    --   17.18  19.00-180.00   58
  5  ω     25.00  53.00   0.50    2.17    --   17.18  19.00-150.00   56
  6  ω    -23.00   2.00   0.50    2.17    --   20.00 -49.00 -37.90   50
  7  ω    -47.00 -22.00   0.50    2.17    --    0.76 -31.00-118.28   50
  8  ω    -12.00  17.00   0.50    2.17    --   32.00 -34.00-139.87   58
  9  ω    -16.00   9.00   0.50    2.17    --   28.00 -48.00 -23.00   50
 10  ω    -46.00 -16.00   0.50    2.17    --  -15.66 -19.00-150.00   60
 11  ω    -59.00 -16.00   0.50    2.17    --  -15.66 -19.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110256000
_diffrn_orient_matrix_UB_12      0.0033512000
_diffrn_orient_matrix_UB_13      0.0585340000
_diffrn_orient_matrix_UB_21      -0.0278790000
_diffrn_orient_matrix_UB_22      -0.0532493000
_diffrn_orient_matrix_UB_23      0.0070605000
_diffrn_orient_matrix_UB_31      0.0522854000
_diffrn_orient_matrix_UB_32      -0.0291212000
_diffrn_orient_matrix_UB_33      -0.0062383000
_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                2286
_reflns_number_total             2885
_reflns_odcompleteness_completeness 99.92
_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 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2885
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.082
_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)+(0.0434P)²+3.1310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C8-C7 = C9-C10
 1.53 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(C3)
4. Others
 Fixed Sof: O1(0.7) H1(0.7) O3(0.3) H3(0.3) H7AA(0.75) H7AB(0.75) H7BC(0.25)
 H7BD(0.25)
5.a Riding coordinates:
 O1(H1), O3(H3), N7(H7A,H7B,H7C), N8(H8C,H8D,H8E)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.22567(4) 0.25270(4) -0.00956(4) 0.02176(17) Uani 1 1 d . . . . .
K1 K 0.27451(6) 0.75521(6) 0.00402(6) 0.0290(2) Uani 1 1 d . . . . .
O1 O 0.1117(3) 0.5286(3) 0.1932(4) 0.0526(11) Uani 0.7 1 d . . P A 1
H1 H 0.173146 0.520951 0.226718 0.079 Uiso 0.7 1 d R U P A 1
O2 O 0.5395(3) 0.6118(2) 0.3159(3) 0.0561(8) Uani 1 1 d . . . . .
H2 H 0.570355 0.590833 0.374869 0.084 Uiso 1 1 calc R U . . .
O3 O 0.1152(8) 0.5019(8) 0.3306(9) 0.058(3) Uani 0.3 1 d . . P A 2
H3 H 0.110731 0.526468 0.394458 0.087 Uiso 0.3 1 d R U P A 2
N1 N 0.1937(3) -0.0099(3) -0.0061(3) 0.0535(9) Uani 1 1 d . . . . .
N2 N 0.2206(3) 0.2568(3) 0.2486(2) 0.0364(7) Uani 1 1 d . . . . .
N3 N 0.2737(3) 0.5122(3) 0.0010(3) 0.0412(6) Uani 1 1 d . . . . .
N4 N 0.2204(3) 0.2490(3) -0.2671(2) 0.0415(8) Uani 1 1 d . . . . .
N5 N 0.4852(3) 0.2184(4) -0.0168(3) 0.0508(9) Uani 1 1 d . . . . .
N6 N -0.0335(3) 0.2930(3) -0.0199(3) 0.0493(9) Uani 1 1 d . . . . .
N7 N -0.0395(3) 0.3557(3) 0.2362(3) 0.0456(8) Uani 1 1 d . . . . .
H7A H 0.002595 0.348346 0.176307 0.055 Uiso 1 1 d R U . . .
H7B H -0.102345 0.313926 0.227127 0.055 Uiso 1 1 d R U . . .
H7C H -0.000095 0.331576 0.296537 0.055 Uiso 1 1 d R U . . .
N8 N 0.3530(3) 0.4859(3) 0.2477(3) 0.0459(8) Uani 1 1 d . . . . .
H8C H 0.334600 0.517457 0.181794 0.055 Uiso 1 1 d R U . . .
H8D H 0.352340 0.539297 0.300704 0.055 Uiso 1 1 d R U . . .
H8E H 0.302930 0.431387 0.262754 0.055 Uiso 1 1 d R U . . .
C1 C 0.2044(3) 0.0871(3) -0.0091(3) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.2252(3) 0.2540(3) 0.1531(3) 0.0262(7) Uani 1 1 d . . . . .
C3 C 0.2535(3) 0.4168(3) -0.0059(3) 0.0412(6) Uani 1 1 d . . . . .
C4 C 0.2213(3) 0.2518(3) -0.1720(3) 0.0294(7) Uani 1 1 d . . . . .
C5 C 0.3892(3) 0.2309(3) -0.0108(3) 0.0309(8) Uani 1 1 d . . . . .
C6 C 0.0625(3) 0.2777(3) -0.0166(3) 0.0318(8) Uani 1 1 d . . . . .
C7 C 0.0329(4) 0.5502(4) 0.2676(4) 0.0635(13) Uani 1 1 d D . . . .
H7AA H 0.010650 0.630106 0.262014 0.076 Uiso 0.75 1 calc R U P A 1
H7AB H 0.064961 0.537355 0.342299 0.076 Uiso 0.75 1 calc R U P A 1
H7BC H 0.062791 0.569293 0.195384 0.076 Uiso 0.25 1 calc R U P A 2
H7BD H 0.010332 0.621199 0.302660 0.076 Uiso 0.25 1 calc R U P A 2
C8 C -0.0721(3) 0.4747(3) 0.2493(4) 0.0546(11) Uani 1 1 d D . . . .
H8A H -0.120730 0.481961 0.312627 0.065 Uiso 1 1 calc R U . . .
H8B H -0.114703 0.499932 0.182914 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5541(3) 0.5298(4) 0.2353(4) 0.0565(12) Uani 1 1 d D . . . .
H9A H 0.630069 0.498045 0.243548 0.068 Uiso 1 1 calc R U . . .
H9B H 0.546408 0.564738 0.161870 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4668(3) 0.4337(3) 0.2446(4) 0.0562(12) Uani 1 1 d D . . . .
H10A H 0.470767 0.382573 0.180889 0.067 Uiso 1 1 calc R U . . .
H10B H 0.482282 0.389551 0.312112 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 C1 1.948(3) . ?
Fe1 C2 1.947(3) . ?
Fe1 C3 1.944(4) . ?
Fe1 C4 1.943(3) . ?
Fe1 C5 1.943(3) . ?
Fe1 C6 1.943(4) . ?
K1 N1 2.903(3) 1_565 ?
K1 N2 2.959(3) 2 ?
K1 N3 2.836(3) . ?
K1 N4 2.838(3) 2_554 ?
K1 N5 2.845(3) 3_665 ?
K1 N6 2.907(3) 3_565 ?
O1 H1 0.8204 . ?
O1 C7 1.332(6) . ?
O2 H2 0.8200 . ?
O2 C9 1.374(5) . ?
O3 H3 0.8198 . ?
O3 C7 1.332(10) . ?
N1 C1 1.140(5) . ?
N2 C2 1.146(4) . ?
N3 C3 1.140(5) . ?
N4 C4 1.138(4) . ?
N5 C5 1.146(5) . ?
N6 C6 1.144(5) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8901 . ?
N7 C8 1.450(5) . ?
N8 H8C 0.8901 . ?
N8 H8D 0.8901 . ?
N8 H8E 0.8900 . ?
N8 C10 1.474(5) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C8 1.5288(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5289(10) . ?
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
C2 Fe1 C1 89.98(13) . . ?
C3 Fe1 C1 177.29(16) . . ?
C3 Fe1 C2 88.64(14) . . ?
C4 Fe1 C1 89.92(14) . . ?
C4 Fe1 C2 178.32(13) . . ?
C4 Fe1 C3 91.53(15) . . ?
C4 Fe1 C5 89.00(14) . . ?
C5 Fe1 C1 89.87(15) . . ?
C5 Fe1 C2 92.68(14) . . ?
C5 Fe1 C3 87.87(16) . . ?
C6 Fe1 C1 91.28(15) . . ?
C6 Fe1 C2 90.23(14) . . ?
C6 Fe1 C3 91.06(16) . . ?
C6 Fe1 C4 88.10(14) . . ?
C6 Fe1 C5 176.88(14) . . ?
N1 K1 N2 91.76(9) 1_565 2 ?
N1 K1 N6 82.31(11) 1_565 3_565 ?
N3 K1 N1 160.54(10) . 1_565 ?
N3 K1 N2 91.09(9) . 2 ?
N3 K1 N4 87.81(9) . 2_554 ?
N3 K1 N5 96.41(11) . 3_665 ?
N3 K1 N6 78.73(10) . 3_565 ?
N4 K1 N1 90.05(10) 2_554 1_565 ?
N4 K1 N2 177.43(10) 2_554 2 ?
N4 K1 N5 90.02(10) 2_554 3_665 ?
N4 K1 N6 96.63(10) 2_554 3_565 ?
N5 K1 N1 102.93(12) 3_665 1_565 ?
N5 K1 N2 87.80(9) 3_665 2 ?
N5 K1 N6 171.57(11) 3_665 3_565 ?
N6 K1 N2 85.42(9) 3_565 2 ?
C7 O1 H1 108.5 . . ?
C9 O2 H2 109.5 . . ?
C7 O3 H3 108.1 . . ?
C1 N1 K1 154.6(3) . 1_545 ?
C2 N2 K1 175.7(3) . 2_545 ?
C3 N3 K1 167.7(3) . . ?
C4 N4 K1 176.4(3) . 2_544 ?
C5 N5 K1 164.9(3) . 3_665 ?
C6 N6 K1 159.1(3) . 3_565 ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C8 N7 H7A 109.7 . . ?
C8 N7 H7B 108.4 . . ?
C8 N7 H7C 110.4 . . ?
H8C N8 H8D 109.5 . . ?
H8C N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C10 N8 H8C 110.0 . . ?
C10 N8 H8D 109.8 . . ?
C10 N8 H8E 108.6 . . ?
N1 C1 Fe1 178.1(4) . . ?
N2 C2 Fe1 177.2(3) . . ?
N3 C3 Fe1 176.4(4) . . ?
N4 C4 Fe1 178.4(3) . . ?
N5 C5 Fe1 176.9(3) . . ?
N6 C6 Fe1 179.4(4) . . ?
O1 C7 H7AA 109.2 . . ?
O1 C7 H7AB 109.2 . . ?
O1 C7 C8 111.9(4) . . ?
O3 C7 H7BC 108.8 . . ?
O3 C7 H7BD 108.8 . . ?
O3 C7 C8 113.9(6) . . ?
H7AA C7 H7AB 107.9 . . ?
H7BC C7 H7BD 107.7 . . ?
C8 C7 H7AA 109.2 . . ?
C8 C7 H7AB 109.2 . . ?
C8 C7 H7BC 108.8 . . ?
C8 C7 H7BD 108.8 . . ?
N7 C8 C7 110.6(3) . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 H9A 109.4 . . ?
O2 C9 H9B 109.4 . . ?
O2 C9 C10 111.1(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N8 C10 C9 108.3(3) . . ?
N8 C10 H10A 110.0 . . ?
N8 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 N7 48.3(6) . . . . ?
O2 C9 C10 N8 51.3(5) . . . . ?
O3 C7 C8 N7 -37.7(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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_eaoh_1_100k_cool_auto
_database_code_depnum_ccdc_archive 'CCDC 2434342'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe K N6, 2(C2 H8 N O)'
_chemical_formula_sum            'C10 H16 Fe K N8 O2'
_chemical_formula_weight         375.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# start Validation Reply Form
_vrf_PLAT094_eaoh_1_100k_cool_auto 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.64 Report
RESPONSE: The error alert arises from crystal twinning occurring at 100 K.
;
# end Validation Reply Form

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6613(4)
_cell_length_b                   11.5994(4)
_cell_length_c                   11.9561(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.675(3)
_cell_angle_gamma                90
_cell_volume                     1615.47(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      42.0340
_cell_measurement_theta_min      2.3770
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13796
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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     20.00  46.00   0.50    1.31    --    0.76  48.00 -46.96   52
  2  ω     21.00  47.00   0.50    1.31    --    0.76  43.00 -77.18   52
  3  ω     27.00  60.00   0.50    1.31    --   17.18  19.00 -60.00   66
  4  ω     32.00  57.00   0.50    1.31    --   17.18  19.00 -90.00   50
  5  ω     22.00  59.00   0.50    1.31    --   17.18  19.00-120.00   74
  6  ω     23.00  49.00   0.50    1.31    --   17.18  19.00  90.00   52
  7  ω    -12.00  13.00   0.50    1.31    --   32.00 -49.00 -58.07   50
  8  ω    -28.00  -2.00   0.50    1.31    --   16.00 -51.00 -12.35   52
  9  ω    -25.00   1.00   0.50    1.31    --   20.00 -50.00 -63.64   52
 10  ω    -19.00   7.00   0.50    1.31    --   24.00 -57.00 -95.35   52
 11  ω    -57.00 -19.00   0.50    1.31    --  -15.66 -19.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0116945000
_diffrn_orient_matrix_UB_12      0.0032000000
_diffrn_orient_matrix_UB_13      0.0586696000
_diffrn_orient_matrix_UB_21      -0.0274337000
_diffrn_orient_matrix_UB_22      -0.0539631000
_diffrn_orient_matrix_UB_23      0.0067927000
_diffrn_orient_matrix_UB_31      0.0531401000
_diffrn_orient_matrix_UB_32      -0.0284908000
_diffrn_orient_matrix_UB_33      -0.0062271000
_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                2373
_reflns_number_total             2852
_reflns_odcompleteness_completeness 99.91
_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 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.096
_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)+(0.0447P)²+2.1549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7D,H7E), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 N7(H7A,H7B,H7C), N8(H8C,H8D,H8E)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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 0.72791(3) 0.24731(3) 0.49202(3) 0.01106(15) Uani 1 1 d . . . . .
K2 K 0.77087(5) -0.25543(4) 0.50248(5) 0.01322(17) Uani 1 1 d . . . . .
O1 O 1.11596(17) 0.52740(17) 0.19194(18) 0.0223(5) Uani 1 1 d . . . . .
H1 H 1.101062 0.565313 0.133189 0.033 Uiso 1 1 calc R U . . .
O2 O 0.54113(17) 0.61806(16) 0.32243(17) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.570110 0.594395 0.383851 0.031 Uiso 1 1 calc R U . . .
N1 N 0.6861(2) 0.5115(2) 0.4992(2) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.7203(2) 0.25348(19) 0.2328(2) 0.0192(6) Uani 1 1 d . . . . .
N3 N 0.7858(2) -0.0132(2) 0.4995(2) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.72327(19) 0.23930(19) 0.7511(2) 0.0169(6) Uani 1 1 d . . . . .
N5 N 0.9895(2) 0.2881(2) 0.4811(2) 0.0212(6) Uani 1 1 d . . . . .
N6 N 0.4670(2) 0.1942(2) 0.4796(2) 0.0210(6) Uani 1 1 d . . . . .
N7 N 0.9637(2) 0.3565(2) 0.2398(2) 0.0201(5) Uani 1 1 d . . . . .
H7A H 0.990722 0.330764 0.307943 0.024 Uiso 1 1 calc R U . . .
H7B H 1.020014 0.351014 0.189912 0.024 Uiso 1 1 calc R U . . .
H7C H 0.902517 0.312911 0.215821 0.024 Uiso 1 1 calc R U . . .
N8 N 0.35656(19) 0.4878(2) 0.2437(2) 0.0195(5) Uani 1 1 d . . . . .
H8C H 0.338626 0.518147 0.174943 0.023 Uiso 1 1 calc R U . . .
H8D H 0.354281 0.544307 0.296367 0.023 Uiso 1 1 calc R U . . .
H8E H 0.304992 0.431773 0.259159 0.023 Uiso 1 1 calc R U . . .
C1 C 0.7006(2) 0.4129(2) 0.4945(2) 0.0154(6) Uani 1 1 d . . . . .
C2 C 0.7219(2) 0.2502(2) 0.3291(3) 0.0153(6) Uani 1 1 d . . . . .
C3 C 0.7619(2) 0.0830(2) 0.4939(2) 0.0148(6) Uani 1 1 d . . . . .
C4 C 0.7277(2) 0.2445(2) 0.6549(2) 0.0145(6) Uani 1 1 d . . . . .
C5 C 0.8924(2) 0.2740(2) 0.4899(2) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.5640(2) 0.2149(2) 0.4840(2) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.9276(2) 0.4786(2) 0.2492(3) 0.0227(7) Uani 1 1 d . . . . .
H7D H 0.874946 0.487147 0.311344 0.027 Uiso 1 1 calc R U . . .
H7E H 0.886479 0.503394 0.179003 0.027 Uiso 1 1 calc R U . . .
C8 C 1.0330(3) 0.5520(2) 0.2712(3) 0.0222(7) Uani 1 1 d . . . . .
H8A H 1.011623 0.634507 0.266512 0.027 Uiso 1 1 calc R U . . .
H8B H 1.065745 0.536638 0.347606 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4736(2) 0.4375(2) 0.2449(2) 0.0196(6) Uani 1 1 d . . . . .
H9A H 0.480282 0.384581 0.180560 0.024 Uiso 1 1 calc R U . . .
H9B H 0.488885 0.393062 0.314737 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5593(2) 0.5348(2) 0.2378(3) 0.0203(6) Uani 1 1 d . . . . .
H10A H 0.638211 0.503802 0.247051 0.024 Uiso 1 1 calc R U . . .
H10B H 0.550795 0.571761 0.163200 0.024 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 C1 1.948(3) . ?
Fe1 C2 1.946(3) . ?
Fe1 C3 1.947(3) . ?
Fe1 C4 1.948(3) . ?
Fe1 C5 1.944(3) . ?
Fe1 C6 1.946(3) . ?
K2 N1 2.878(2) 1_545 ?
K2 N2 2.822(3) 2_645 ?
K2 N3 2.815(2) . ?
K2 N4 2.944(3) 2_646 ?
K2 N5 2.818(2) 3_756 ?
K2 N6 2.881(2) 3_656 ?
O1 H1 0.8400 . ?
O1 C8 1.414(3) . ?
O2 H2 0.8400 . ?
O2 C10 1.422(3) . ?
N1 C1 1.157(4) . ?
N2 C2 1.151(4) . ?
N3 C3 1.151(4) . ?
N4 C4 1.156(4) . ?
N5 C5 1.154(4) . ?
N6 C6 1.155(4) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N7 C7 1.483(4) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
N8 H8E 0.9100 . ?
N8 C9 1.484(3) . ?
C7 H7D 0.9900 . ?
C7 H7E 0.9900 . ?
C7 C8 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 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
C1 Fe1 C4 89.60(11) . . ?
C2 Fe1 C1 90.00(11) . . ?
C2 Fe1 C3 91.50(11) . . ?
C2 Fe1 C4 177.85(11) . . ?
C2 Fe1 C6 87.94(11) . . ?
C3 Fe1 C1 177.26(12) . . ?
C3 Fe1 C4 88.98(11) . . ?
C5 Fe1 C1 90.29(11) . . ?
C5 Fe1 C2 88.49(11) . . ?
C5 Fe1 C3 87.46(11) . . ?
C5 Fe1 C4 93.63(11) . . ?
C5 Fe1 C6 175.88(11) . . ?
C6 Fe1 C1 91.76(11) . . ?
C6 Fe1 C3 90.59(11) . . ?
C6 Fe1 C4 89.96(11) . . ?
N1 K2 N4 89.20(7) 1_545 2_646 ?
N1 K2 N6 84.34(7) 1_545 3_656 ?
N2 K2 N1 92.83(7) 2_645 1_545 ?
N2 K2 N4 176.46(7) 2_645 2_646 ?
N2 K2 N6 98.36(7) 2_645 3_656 ?
N3 K2 N1 163.47(7) . 1_545 ?
N3 K2 N2 86.89(7) . 2_645 ?
N3 K2 N4 91.99(7) . 2_646 ?
N3 K2 N5 94.20(7) . 3_756 ?
N3 K2 N6 79.36(7) . 3_656 ?
N5 K2 N1 102.34(7) 3_756 1_545 ?
N5 K2 N2 89.54(7) 3_756 2_645 ?
N5 K2 N4 87.19(7) 3_756 2_646 ?
N5 K2 N6 169.45(7) 3_756 3_656 ?
N6 K2 N4 84.72(7) 3_656 2_646 ?
C8 O1 H1 109.5 . . ?
C10 O2 H2 109.5 . . ?
C1 N1 K2 151.3(2) . 1_565 ?
C2 N2 K2 175.0(2) . 2_655 ?
C3 N3 K2 162.3(2) . . ?
C4 N4 K2 174.3(2) . 2_656 ?
C5 N5 K2 161.7(2) . 3_756 ?
C6 N6 K2 152.8(2) . 3_656 ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C7 N7 H7A 109.5 . . ?
C7 N7 H7B 109.5 . . ?
C7 N7 H7C 109.5 . . ?
H8C N8 H8D 109.5 . . ?
H8C N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C9 N8 H8C 109.5 . . ?
C9 N8 H8D 109.5 . . ?
C9 N8 H8E 109.5 . . ?
N1 C1 Fe1 177.9(3) . . ?
N2 C2 Fe1 178.5(2) . . ?
N3 C3 Fe1 176.5(3) . . ?
N4 C4 Fe1 176.8(2) . . ?
N5 C5 Fe1 175.5(2) . . ?
N6 C6 Fe1 179.1(3) . . ?
N7 C7 H7D 110.0 . . ?
N7 C7 H7E 110.0 . . ?
N7 C7 C8 108.7(2) . . ?
H7D C7 H7E 108.3 . . ?
C8 C7 H7D 110.0 . . ?
C8 C7 H7E 110.0 . . ?
O1 C8 C7 110.3(2) . . ?
O1 C8 H8A 109.6 . . ?
O1 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N8 C9 H9A 110.0 . . ?
N8 C9 H9B 110.0 . . ?
N8 C9 C10 108.4(2) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O2 C10 C9 110.3(2) . . ?
O2 C10 H10A 109.6 . . ?
O2 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?

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
N7 C7 C8 O1 50.9(3) . . . . ?
N8 C9 C10 O2 52.9(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 2.192
_oxdiff_exptl_absorpt_empirical_full_min 0.375
