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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_100k
_database_code_depnum_ccdc_archive 'CCDC 1986816'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H9FeKN6O
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'
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'
K K 0.3868 1.0657 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.84330(10)
_cell_length_b                   8.53200(10)
_cell_length_c                   14.8241(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1244.97(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7590
_cell_measurement_theta_min      5.3630
_shelx_estimated_absorpt_T_max   0.144
_shelx_estimated_absorpt_T_min   0.141
_exptl_absorpt_coefficient_mu    12.707
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.607
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 15 0.1244
7 -5 5 0.1244
4 -3 -12 0.1244
-4 3 -12 0.1244
-7 5 5 0.1244
0 0 -15 0.1244
-7 5 -5 0.1244
-4 3 12 0.1244
4 -3 12 0.1244
7 -5 -5 0.1244
9 0 0 0.1244
4 3 -12 0.1244
-3 8 -7 0.1244
-3 8 7 0.1244
4 3 12 0.1244
-9 0 0 0.1244
-4 -3 12 0.1244
3 -8 7 0.1244
3 -8 -7 0.1244
-4 -3 -12 0.1244
0 10 0 0.1244
3 8 7 0.1244
7 5 5 0.1244
7 5 -5 0.1244
3 8 -7 0.1244
0 -10 0 0.1244
-3 -8 -7 0.1244
-7 -5 -5 0.1244
-7 -5 5 0.1244
-3 -8 7 0.1244

_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.249
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0053 14.9940 0.8252 1.0773 0.7658
6.9910 -4.9980 4.9994 -0.8319 0.5114 1.2336
3.9946 -3.0040 -11.9943 -1.3091 -0.7600 -0.0566
-3.9950 2.9956 -11.9961 -0.0111 -0.9637 -1.1686
-6.9908 5.0015 4.9966 1.3820 0.2067 -0.7231
-0.0003 -0.0053 -14.9940 -0.8252 -1.0773 -0.7658
-6.9910 4.9980 -4.9994 0.8319 -0.5114 -1.2336
-3.9946 3.0040 11.9943 1.3091 0.7600 0.0566
3.9950 -2.9956 11.9961 0.0111 0.9637 1.1686
6.9908 -5.0015 -4.9966 -1.3820 -0.2067 0.7231
8.9874 -0.0012 -0.0030 -0.6821 -0.4699 1.3958
3.9937 2.9946 -11.9988 -0.6174 -1.3814 0.0721
-2.9971 7.9961 -7.0022 0.7646 -1.1746 -0.6510
-2.9968 8.0010 6.9922 1.5348 -0.1692 0.0637
3.9942 3.0030 11.9916 0.7029 0.3423 1.2973
-8.9874 0.0012 0.0030 0.6821 0.4699 -1.3958
-3.9937 -2.9946 11.9988 0.6174 1.3814 -0.0721
2.9971 -7.9961 7.0022 -0.7646 1.1746 0.6510
2.9968 -8.0010 -6.9922 -1.5348 0.1692 -0.0637
-3.9942 -3.0030 -11.9916 -0.7029 -0.3423 -1.2973
-0.0015 9.9977 -0.0075 1.1529 -1.0357 0.2145
2.9947 8.0002 6.9902 1.0801 -0.4824 0.9942
6.9895 4.9997 4.9919 0.3210 -0.5242 1.4481
6.9893 4.9962 -5.0041 -0.2291 -1.2424 0.9376
2.9945 7.9953 -7.0042 0.3099 -1.4879 0.2795
0.0015 -9.9977 0.0075 -1.1529 1.0357 -0.2145
-2.9947 -8.0002 -6.9902 -1.0801 0.4824 -0.9942
-6.9895 -4.9997 -4.9919 -0.3210 0.5242 -1.4481
-6.9893 -4.9962 5.0041 0.2291 1.2424 -0.9376
-2.9945 -7.9953 7.0042 -0.3099 1.4879 -0.2795

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.893
_diffrn_reflns_theta_min         5.394
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0758569000
_diffrn_orient_matrix_UB_12      0.1153512000
_diffrn_orient_matrix_UB_13      0.0549937000
_diffrn_orient_matrix_UB_21      -0.0522756000
_diffrn_orient_matrix_UB_22      -0.1035440000
_diffrn_orient_matrix_UB_23      0.0718839000
_diffrn_orient_matrix_UB_31      0.1553238000
_diffrn_orient_matrix_UB_32      0.0215171000
_diffrn_orient_matrix_UB_33      0.0510614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                2441
_reflns_number_total             2469
_reflns_odcompleteness_completeness 99.92
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.237(8)
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.070
_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)+(0.0706P)²+0.0566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.763(8)
 0.237(8)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64184(5) 0.73631(7) 0.70418(3) 0.0056(2) Uani 1 1 d . . . . .
K1 K 0.80580(8) 0.22365(10) 0.93757(5) 0.0110(2) Uani 1 1 d . . . . .
O1 O 0.3946(3) 0.7480(4) 0.79655(19) 0.0178(7) Uani 1 1 d . . . . .
N7 N 0.4946(3) 0.7459(4) 0.7585(2) 0.0087(6) Uani 1 1 d . . . . .
N2 N 0.5398(4) 0.5093(4) 0.5556(2) 0.0156(7) Uani 1 1 d . . . . .
N6 N 0.7487(4) 0.4632(4) 0.8211(2) 0.0156(8) Uani 1 1 d . . . . .
N3 N 0.5974(4) 1.0073(4) 0.5681(2) 0.0130(7) Uani 1 1 d . . . . .
N1 N 0.4697(3) 0.2503(4) 0.4342(2) 0.0121(7) Uani 1 1 d . . . . .
H1A H 0.5035 0.3256 0.4691 0.014 Uiso 1 1 calc R . . . .
H1B H 0.5311 0.1740 0.4308 0.014 Uiso 1 1 calc R . . . .
C3 C 0.5762(4) 0.5924(5) 0.6117(3) 0.0105(8) Uani 1 1 d . . . . .
C5 C 0.8147(4) 0.7196(5) 0.6413(2) 0.0111(8) Uani 1 1 d . . . . .
C4 C 0.6098(4) 0.9096(5) 0.6218(3) 0.0098(8) Uani 1 1 d . . . . .
C7 C 0.7073(4) 0.5625(5) 0.7768(2) 0.0107(8) Uani 1 1 d . . . . .
N5 N 0.7970(4) 0.9511(5) 0.8365(2) 0.0176(8) Uani 1 1 d . . . . .
C6 C 0.7379(4) 0.8747(5) 0.7867(3) 0.0112(8) Uani 1 1 d . . . . .
N4 N 0.9149(4) 0.7110(5) 0.6023(2) 0.0185(8) Uani 1 1 d . . . . .
C2 C 0.4446(5) 0.3139(6) 0.3429(3) 0.0235(10) Uani 1 1 d . . . . .
H2A H 0.4176 0.2305 0.3034 0.035 Uiso 1 1 calc GR . . . .
H2B H 0.5263 0.3615 0.3204 0.035 Uiso 1 1 calc GR . . . .
H2C H 0.3738 0.3911 0.3457 0.035 Uiso 1 1 calc GR . . . .
C1 C 0.3432(5) 0.1879(6) 0.4759(3) 0.0202(9) Uani 1 1 d . . . . .
H1C H 0.3082 0.1042 0.4394 0.030 Uiso 1 1 calc GR . . . .
H1D H 0.2769 0.2701 0.4798 0.030 Uiso 1 1 calc GR . . . .
H1E H 0.3631 0.1492 0.5353 0.030 Uiso 1 1 calc GR . . . .


_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 K1 4.0004(9) 2_664 ?
Fe1 N7 1.659(3) . ?
Fe1 C3 1.951(4) . ?
Fe1 C5 1.946(4) . ?
Fe1 C4 1.944(4) . ?
Fe1 C7 1.942(4) . ?
Fe1 C6 1.946(4) . ?
K1 Fe1 4.0004(9) 2_665 ?
K1 N2 3.250(4) 2_665 ?
K1 N6 2.734(4) . ?
K1 N3 2.922(4) 2_665 ?
K1 C3 3.236(4) 2_665 ?
K1 C5 3.281(4) 2_665 ?
K1 C4 3.073(4) 2_665 ?
K1 N5 2.767(4) 1_545 ?
K1 N4 3.316(4) 2_665 ?
K1 N4 2.814(4) 3_746 ?
O1 N7 1.135(5) . ?
N2 K1 3.250(4) 2_664 ?
N2 C3 1.149(6) . ?
N6 C7 1.147(6) . ?
N3 K1 2.922(4) 2_664 ?
N3 C4 1.158(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.479(5) . ?
N1 C1 1.488(5) . ?
C3 K1 3.236(4) 2_664 ?
C5 K1 3.281(4) 2_664 ?
C5 N4 1.145(6) . ?
C4 K1 3.073(4) 2_664 ?
N5 K1 2.767(4) 1_565 ?
N5 C6 1.143(6) . ?
N4 K1 3.316(4) 2_664 ?
N4 K1 2.814(4) 3_756 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 K1 125.97(11) . 2_664 ?
N7 Fe1 C3 94.76(17) . . ?
N7 Fe1 C5 178.60(18) . . ?
N7 Fe1 C4 97.19(16) . . ?
N7 Fe1 C7 93.37(16) . . ?
N7 Fe1 C6 95.12(16) . . ?
C3 Fe1 K1 53.26(11) . 2_664 ?
C5 Fe1 K1 54.56(10) . 2_664 ?
C5 Fe1 C3 84.64(17) . . ?
C5 Fe1 C6 85.46(16) . . ?
C4 Fe1 K1 48.33(11) . 2_664 ?
C4 Fe1 C3 89.05(16) . . ?
C4 Fe1 C5 84.07(16) . . ?
C4 Fe1 C6 90.71(17) . . ?
C7 Fe1 K1 124.73(11) . 2_664 ?
C7 Fe1 C3 91.06(16) . . ?
C7 Fe1 C5 85.38(16) . . ?
C7 Fe1 C4 169.39(17) . . ?
C7 Fe1 C6 87.35(17) . . ?
C6 Fe1 K1 120.46(12) . 2_664 ?
C6 Fe1 C3 170.06(17) . . ?
N2 K1 Fe1 49.30(6) 2_665 2_665 ?
N2 K1 C5 64.53(10) 2_665 2_665 ?
N2 K1 N4 77.98(10) 2_665 2_665 ?
N6 K1 Fe1 125.91(8) . 2_665 ?
N6 K1 N2 84.96(11) . 2_665 ?
N6 K1 N3 171.73(12) . 2_665 ?
N6 K1 C3 102.40(11) . 2_665 ?
N6 K1 C5 113.37(11) . 2_665 ?
N6 K1 C4 153.32(11) . 2_665 ?
N6 K1 N5 106.24(11) . 1_545 ?
N6 K1 N4 101.82(11) . 2_665 ?
N6 K1 N4 95.55(12) . 3_746 ?
N3 K1 Fe1 50.28(7) 2_665 2_665 ?
N3 K1 N2 87.91(10) 2_665 2_665 ?
N3 K1 C3 71.44(10) 2_665 2_665 ?
N3 K1 C5 66.89(10) 2_665 2_665 ?
N3 K1 C4 22.09(11) 2_665 2_665 ?
N3 K1 N4 80.73(10) 2_665 2_665 ?
C3 K1 Fe1 28.89(8) 2_665 2_665 ?
C3 K1 N2 20.41(10) 2_665 2_665 ?
C3 K1 C5 47.47(10) 2_665 2_665 ?
C3 K1 N4 64.28(10) 2_665 2_665 ?
C5 K1 Fe1 28.89(7) 2_665 2_665 ?
C5 K1 N4 19.98(10) 2_665 2_665 ?
C4 K1 Fe1 28.20(8) 2_665 2_665 ?
C4 K1 N2 69.78(10) 2_665 2_665 ?
C4 K1 C3 51.22(11) 2_665 2_665 ?
C4 K1 C5 48.26(10) 2_665 2_665 ?
C4 K1 N4 65.47(10) 2_665 2_665 ?
N5 K1 Fe1 127.64(8) 1_545 2_665 ?
N5 K1 N2 153.54(11) 1_545 2_665 ?
N5 K1 N3 78.61(11) 1_545 2_665 ?
N5 K1 C3 148.28(11) 1_545 2_665 ?
N5 K1 C5 127.66(11) 1_545 2_665 ?
N5 K1 C4 100.30(11) 1_545 2_665 ?
N5 K1 N4 83.39(12) 1_545 3_746 ?
N5 K1 N4 121.29(11) 1_545 2_665 ?
N4 K1 Fe1 94.88(8) 3_746 2_665 ?
N4 K1 Fe1 48.88(6) 2_665 2_665 ?
N4 K1 N2 71.53(11) 3_746 2_665 ?
N4 K1 N3 78.17(11) 3_746 2_665 ?
N4 K1 C3 80.54(11) 3_746 2_665 ?
N4 K1 C5 123.53(10) 3_746 2_665 ?
N4 K1 C4 84.74(11) 3_746 2_665 ?
N4 K1 N4 143.25(8) 3_746 2_665 ?
O1 N7 Fe1 177.9(3) . . ?
C3 N2 K1 79.1(3) . 2_664 ?
C7 N6 K1 170.8(3) . . ?
C4 N3 K1 86.3(3) . 2_664 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.3 . . ?
C2 N1 H1B 109.3 . . ?
C2 N1 C1 111.8(3) . . ?
C1 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
Fe1 C3 K1 97.85(15) . 2_664 ?
N2 C3 Fe1 178.3(4) . . ?
N2 C3 K1 80.5(3) . 2_664 ?
Fe1 C5 K1 96.55(13) . 2_664 ?
N4 C5 Fe1 178.3(3) . . ?
N4 C5 K1 81.7(3) . 2_664 ?
Fe1 C4 K1 103.47(15) . 2_664 ?
N3 C4 Fe1 174.7(3) . . ?
N3 C4 K1 71.6(2) . 2_664 ?
N6 C7 Fe1 177.7(4) . . ?
C6 N5 K1 147.6(3) . 1_565 ?
N5 C6 Fe1 177.4(4) . . ?
K1 N4 K1 118.61(12) 3_756 2_664 ?
C5 N4 K1 78.3(3) . 2_664 ?
C5 N4 K1 160.9(3) . 3_756 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 3.231
_oxdiff_exptl_absorpt_empirical_full_min 0.638
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.763(8)
2 0.237(8)

####################################################################### 
# 
# 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_1_280k
_database_code_depnum_ccdc_archive 'CCDC 1986822'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2018(3)
_cell_length_b                   8.5037(2)
_cell_length_c                   14.9480(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1296.78(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4799
_cell_measurement_temperature    279.99(10)
_cell_measurement_theta_max      74.0630
_cell_measurement_theta_min      5.1830
_shelx_estimated_absorpt_T_max   0.194
_shelx_estimated_absorpt_T_min   0.121
_exptl_absorpt_coefficient_mu    12.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6744
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.494
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         5.249
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0694599000
_diffrn_orient_matrix_UB_12      -0.1092968000
_diffrn_orient_matrix_UB_13      0.0592135000
_diffrn_orient_matrix_UB_21      0.0457394000
_diffrn_orient_matrix_UB_22      0.1028754000
_diffrn_orient_matrix_UB_23      0.0709028000
_diffrn_orient_matrix_UB_31      -0.1606952000
_diffrn_orient_matrix_UB_32      -0.0177877000
_diffrn_orient_matrix_UB_33      0.0457670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2222
_reflns_number_total             2324
_reflns_odcompleteness_completeness 97.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.19
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.241(13)
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.081
_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)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.759(13)
 0.241(13)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64130(7) 0.74085(10) 0.70026(4) 0.0133(3) Uani 1 1 d . . . . .
K1 K 0.82169(14) 0.23617(17) 0.93084(7) 0.0276(4) Uani 1 1 d . . . . .
O1 O 0.4016(5) 0.7440(7) 0.7904(3) 0.0385(12) Uani 1 1 d . . . . .
N7 N 0.4992(5) 0.7458(6) 0.7530(3) 0.0191(10) Uani 1 1 d . . . . .
N2 N 0.5524(8) 0.5057(7) 0.5551(4) 0.0371(16) Uani 1 1 d . . . . .
N6 N 0.7517(9) 0.4762(8) 0.8193(4) 0.0403(17) Uani 1 1 d . . . . .
N3 N 0.5872(7) 1.0026(7) 0.5624(4) 0.0367(16) Uani 1 1 d . . . . .
N1 N 0.4642(5) 0.2481(7) 0.4415(3) 0.0324(13) Uani 1 1 d . . . . .
H1A H 0.4979 0.3297 0.4708 0.039 Uiso 1 1 calc R . . . .
H1B H 0.5193 0.1675 0.4475 0.039 Uiso 1 1 calc R . . . .
C3 C 0.5849(7) 0.5901(7) 0.6108(4) 0.0190(14) Uani 1 1 d . . . . .
C5 C 0.8104(7) 0.7294(8) 0.6407(4) 0.0282(14) Uani 1 1 d . . . . .
C4 C 0.6050(7) 0.9083(7) 0.6151(4) 0.0234(15) Uani 1 1 d . . . . .
C7 C 0.7096(7) 0.5741(8) 0.7740(4) 0.0229(14) Uani 1 1 d . . . . .
N5 N 0.7758(10) 0.9755(10) 0.8269(5) 0.060(3) Uani 1 1 d . . . . .
C6 C 0.7256(8) 0.8898(8) 0.7795(5) 0.0320(17) Uani 1 1 d . . . . .
N4 N 0.9081(7) 0.7225(11) 0.6043(5) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.4520(11) 0.2873(16) 0.3480(6) 0.079(4) Uani 1 1 d . . . . .
H2A H 0.4380 0.1930 0.3140 0.118 Uiso 1 1 calc GR . . . .
H2B H 0.5308 0.3379 0.3280 0.118 Uiso 1 1 calc GR . . . .
H2C H 0.3790 0.3571 0.3399 0.118 Uiso 1 1 calc GR . . . .
C1 C 0.3395(11) 0.2070(13) 0.4808(8) 0.070(3) Uani 1 1 d . . . . .
H1C H 0.3014 0.1214 0.4480 0.106 Uiso 1 1 calc GR . . . .
H1D H 0.2820 0.2962 0.4785 0.106 Uiso 1 1 calc GR . . . .
H1E H 0.3523 0.1761 0.5419 0.106 Uiso 1 1 calc GR . . . .


_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 N7 1.651(5) . ?
Fe1 C3 1.940(6) . ?
Fe1 C5 1.943(7) . ?
Fe1 C4 1.945(6) . ?
Fe1 C7 1.927(6) . ?
Fe1 C6 1.936(7) . ?
K1 N2 3.149(7) 2_665 ?
K1 N6 2.730(6) . ?
K1 N3 2.976(6) 2_665 ?
K1 C3 3.214(6) 2_665 ?
K1 C5 3.427(6) 2_665 ?
K1 C4 3.108(6) 2_665 ?
K1 N5 2.747(7) 1_545 ?
K1 N4 2.809(7) 3_746 ?
O1 N7 1.141(7) . ?
N2 K1 3.149(6) 2_664 ?
N2 C3 1.148(9) . ?
N6 C7 1.156(9) . ?
N3 K1 2.975(6) 2_664 ?
N3 C4 1.139(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.442(10) . ?
N1 C1 1.444(11) . ?
C3 K1 3.214(6) 2_664 ?
C5 K1 3.427(6) 2_664 ?
C5 N4 1.137(9) . ?
C4 K1 3.108(6) 2_664 ?
N5 K1 2.747(7) 1_565 ?
N5 C6 1.138(10) . ?
N4 K1 2.809(7) 3_756 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 C3 94.9(3) . . ?
N7 Fe1 C5 178.1(3) . . ?
N7 Fe1 C4 97.3(3) . . ?
N7 Fe1 C7 93.6(3) . . ?
N7 Fe1 C6 94.7(3) . . ?
C3 Fe1 C5 85.1(3) . . ?
C3 Fe1 C4 88.7(2) . . ?
C5 Fe1 C4 84.6(3) . . ?
C7 Fe1 C3 90.9(3) . . ?
C7 Fe1 C5 84.5(3) . . ?
C7 Fe1 C4 169.1(3) . . ?
C7 Fe1 C6 88.3(3) . . ?
C6 Fe1 C3 170.4(3) . . ?
C6 Fe1 C5 85.3(3) . . ?
C6 Fe1 C4 90.3(3) . . ?
N2 K1 C3 20.75(16) 2_665 2_665 ?
N2 K1 C5 63.94(17) 2_665 2_665 ?
N6 K1 N2 86.9(2) . 2_665 ?
N6 K1 N3 174.5(2) . 2_665 ?
N6 K1 C3 104.19(19) . 2_665 ?
N6 K1 C5 113.1(2) . 2_665 ?
N6 K1 C4 154.12(19) . 2_665 ?
N6 K1 N5 102.3(2) . 1_545 ?
N6 K1 N4 100.0(3) . 3_746 ?
N3 K1 N2 87.61(17) 2_665 2_665 ?
N3 K1 C3 70.60(15) 2_665 2_665 ?
N3 K1 C5 64.92(16) 2_665 2_665 ?
N3 K1 C4 21.44(16) 2_665 2_665 ?
C3 K1 C5 46.45(16) 2_665 2_665 ?
C4 K1 N2 69.78(16) 2_665 2_665 ?
C4 K1 C3 50.83(16) 2_665 2_665 ?
C4 K1 C5 46.91(17) 2_665 2_665 ?
N5 K1 N2 164.9(3) 1_545 2_665 ?
N5 K1 N3 82.9(2) 1_545 2_665 ?
N5 K1 C3 153.5(2) 1_545 2_665 ?
N5 K1 C5 121.3(2) 1_545 2_665 ?
N5 K1 C4 102.9(2) 1_545 2_665 ?
N5 K1 N4 91.6(3) 1_545 3_746 ?
N4 K1 N2 74.9(2) 3_746 2_665 ?
N4 K1 N3 77.8(2) 3_746 2_665 ?
N4 K1 C3 83.4(2) 3_746 2_665 ?
N4 K1 C5 124.10(19) 3_746 2_665 ?
N4 K1 C4 85.0(2) 3_746 2_665 ?
O1 N7 Fe1 177.6(5) . . ?
C3 N2 K1 82.8(4) . 2_664 ?
C7 N6 K1 173.3(7) . . ?
C4 N3 K1 85.8(4) . 2_664 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
C2 N1 C1 111.9(7) . . ?
C1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
Fe1 C3 K1 100.7(2) . 2_664 ?
N2 C3 Fe1 177.0(6) . . ?
N2 C3 K1 76.4(4) . 2_664 ?
Fe1 C5 K1 93.8(2) . 2_664 ?
N4 C5 Fe1 178.7(6) . . ?
N4 C5 K1 84.9(5) . 2_664 ?
Fe1 C4 K1 104.2(2) . 2_664 ?
N3 C4 Fe1 176.7(6) . . ?
N3 C4 K1 72.7(4) . 2_664 ?
N6 C7 Fe1 178.7(7) . . ?
C6 N5 K1 161.0(9) . 1_565 ?
N5 C6 Fe1 179.0(8) . . ?
C5 N4 K1 161.4(6) . 3_756 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 2.786
_oxdiff_exptl_absorpt_empirical_full_min 0.596
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.759(13)
2 0.241(13)

####################################################################### 
# 
# 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_1_150k
_database_code_depnum_ccdc_archive 'CCDC 1986817'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C7H8FeKN7O
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'
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'
K K 0.3868 1.0657 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.91260(10)
_cell_length_b                   8.52860(10)
_cell_length_c                   14.8615(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1256.40(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8560
_cell_measurement_theta_min      5.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.591
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dull
_exptl_crystal_colour_lustre     dull
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 15 0.1134
7 -5 5 0.1134
4 -3 -12 0.1134
-4 3 -12 0.1134
-7 5 5 0.1134
0 0 -15 0.1134
-7 5 -5 0.1134
-4 3 12 0.1134
4 -3 12 0.1134
7 -5 -5 0.1134
9 0 0 0.1134
4 3 -12 0.1134
-3 8 -7 0.1134
-3 8 7 0.1134
4 3 12 0.1134
-9 0 0 0.1134
-4 -3 12 0.1134
3 -8 7 0.1134
3 -8 -7 0.1134
-4 -3 -12 0.1134
0 10 0 0.1134
3 8 7 0.1134
7 5 5 0.1134
7 5 -5 0.1134
3 8 -7 0.1134
0 -10 0 0.1134
-3 -8 -7 0.1134
-7 -5 -5 0.1134
-7 -5 5 0.1134
-3 -8 7 0.1134

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.227
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0026 0.0010 15.0049 0.8184 1.0759 0.7695
6.9916 -5.0008 5.0042 1.3829 0.2095 -0.7154
3.9978 -3.0014 -12.0025 -0.0040 -0.9606 -1.1678
-3.9937 2.9998 -12.0053 -1.3054 -0.7608 -0.0634
-6.9934 5.0014 4.9990 -0.8373 0.5077 1.2284
0.0026 -0.0010 -15.0049 -0.8184 -1.0759 -0.7695
-6.9916 5.0008 -5.0042 -1.3829 -0.2095 0.7154
-3.9978 3.0014 12.0025 0.0040 0.9606 1.1678
3.9937 -2.9998 12.0053 1.3054 0.7608 0.0634
6.9934 -5.0014 -4.9990 0.8373 -0.5077 -1.2284
8.9901 -0.0018 0.0051 0.6921 0.4696 -1.3920
3.9976 2.9982 -12.0008 -0.6901 -0.3433 -1.3007
-2.9958 7.9996 -7.0018 -1.5275 0.1644 -0.0723
-2.9982 8.0006 7.0028 -0.7636 1.1685 0.6459
3.9934 2.9998 12.0070 0.6192 1.3780 -0.0695
-8.9901 0.0018 -0.0051 -0.6921 -0.4696 1.3920
-3.9976 -2.9982 12.0008 0.6901 0.3433 1.3007
2.9958 -7.9996 7.0018 1.5275 -0.1644 0.0723
2.9982 -8.0006 -7.0028 0.7636 -1.1685 -0.6459
-3.9934 -2.9998 -12.0070 -0.6192 -1.3780 0.0695
-0.0004 9.9994 0.0027 -1.1436 1.0287 -0.2215
2.9952 7.9994 7.0061 -0.3022 1.4816 -0.2821
6.9913 4.9986 5.0069 0.2393 1.2383 -0.9369
6.9930 4.9980 -4.9963 -0.3062 0.5210 -1.4499
2.9976 7.9984 -6.9984 -1.0660 0.4775 -1.0003
0.0004 -9.9994 -0.0027 1.1436 -1.0287 0.2215
-2.9952 -7.9994 -7.0061 0.3022 -1.4816 0.2821
-6.9913 -4.9986 -5.0069 -0.2393 -1.2383 0.9369
-6.9930 -4.9980 4.9963 0.3062 -0.5210 1.4499
-2.9976 -7.9984 6.9984 1.0660 -0.4775 1.0003

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.967
_diffrn_reflns_theta_min         5.364
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0769334000
_diffrn_orient_matrix_UB_12      -0.1143740000
_diffrn_orient_matrix_UB_13      0.0545609000
_diffrn_orient_matrix_UB_21      0.0522201000
_diffrn_orient_matrix_UB_22      0.1028636000
_diffrn_orient_matrix_UB_23      0.0717032000
_diffrn_orient_matrix_UB_31      -0.1548660000
_diffrn_orient_matrix_UB_32      -0.0221683000
_diffrn_orient_matrix_UB_33      0.0512580000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2460
_reflns_number_total             2491
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.230(8)
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.048
_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)+(0.0698P)²+0.0979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.770(8)
 0.230(8)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64191(5) 0.73671(7) 0.70329(3) 0.0084(2) Uani 1 1 d . . . . .
K1 K 0.80876(8) 0.22583(11) 0.93629(5) 0.0160(2) Uani 1 1 d . . . . .
O1 O 0.3958(3) 0.7465(4) 0.7949(2) 0.0246(7) Uani 1 1 d . . . . .
N7 N 0.4954(3) 0.7448(4) 0.7571(2) 0.0124(6) Uani 1 1 d . . . . .
N2 N 0.5425(4) 0.5086(5) 0.5552(3) 0.0217(8) Uani 1 1 d . . . . .
N6 N 0.7484(4) 0.4652(5) 0.8205(3) 0.0220(8) Uani 1 1 d . . . . .
N3 N 0.5968(4) 1.0066(4) 0.5672(2) 0.0185(8) Uani 1 1 d . . . . .
N1 N 0.4694(3) 0.2492(4) 0.4357(2) 0.0183(7) Uani 1 1 d . . . . .
H1A H 0.5035 0.3252 0.4698 0.022 Uiso 1 1 calc R . . . .
H1B H 0.5296 0.1718 0.4333 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5781(4) 0.5921(5) 0.6113(3) 0.0139(8) Uani 1 1 d . . . . .
C5 C 0.8136(4) 0.7207(5) 0.6411(2) 0.0160(8) Uani 1 1 d . . . . .
C4 C 0.6093(4) 0.9089(5) 0.6206(3) 0.0136(8) Uani 1 1 d . . . . .
C7 C 0.7076(4) 0.5640(5) 0.7760(3) 0.0145(8) Uani 1 1 d . . . . .
N5 N 0.7936(4) 0.9548(5) 0.8348(3) 0.0279(9) Uani 1 1 d . . . . .
C6 C 0.7359(4) 0.8770(5) 0.7853(3) 0.0162(8) Uani 1 1 d . . . . .
N4 N 0.9135(4) 0.7119(6) 0.6026(3) 0.0272(9) Uani 1 1 d . . . . .
C2 C 0.4459(5) 0.3100(8) 0.3441(3) 0.0365(13) Uani 1 1 d . . . . .
H2A H 0.4189 0.2255 0.3054 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.5275 0.3562 0.3215 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.3760 0.3878 0.3458 0.055 Uiso 1 1 calc GR . . . .
C1 C 0.3432(5) 0.1903(6) 0.4771(3) 0.0301(11) Uani 1 1 d . . . . .
H1C H 0.3092 0.1041 0.4423 0.045 Uiso 1 1 calc GR . . . .
H1D H 0.2774 0.2728 0.4783 0.045 Uiso 1 1 calc GR . . . .
H1E H 0.3613 0.1558 0.5373 0.045 Uiso 1 1 calc GR . . . .


_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 N7 1.659(3) . ?
Fe1 C3 1.947(4) . ?
Fe1 C5 1.942(4) . ?
Fe1 C4 1.941(4) . ?
Fe1 C7 1.939(4) . ?
Fe1 C6 1.946(4) . ?
K1 N2 3.229(4) 2_665 ?
K1 N6 2.736(4) . ?
K1 N3 2.931(4) 2_665 ?
K1 C3 3.230(4) 2_665 ?
K1 C5 3.308(4) 2_665 ?
K1 C4 3.080(4) 2_665 ?
K1 N5 2.764(4) 1_545 ?
K1 N4 2.816(4) 3_746 ?
K1 N4 3.354(4) 2_665 ?
O1 N7 1.135(5) . ?
N2 K1 3.229(4) 2_664 ?
N2 C3 1.152(6) . ?
N6 C7 1.146(6) . ?
N3 K1 2.931(4) 2_664 ?
N3 C4 1.158(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.475(6) . ?
N1 C1 1.482(6) . ?
C3 K1 3.230(4) 2_664 ?
C5 K1 3.308(4) 2_664 ?
C5 N4 1.146(6) . ?
C4 K1 3.080(4) 2_664 ?
N5 K1 2.764(4) 1_565 ?
N5 C6 1.144(6) . ?
N4 K1 2.816(4) 3_756 ?
N4 K1 3.354(4) 2_664 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 C3 94.61(17) . . ?
N7 Fe1 C5 178.33(18) . . ?
N7 Fe1 C4 97.33(17) . . ?
N7 Fe1 C7 93.29(16) . . ?
N7 Fe1 C6 95.26(17) . . ?
C5 Fe1 C3 84.59(17) . . ?
C5 Fe1 C6 85.51(17) . . ?
C4 Fe1 C3 88.88(16) . . ?
C4 Fe1 C5 84.14(17) . . ?
C4 Fe1 C6 90.64(17) . . ?
C7 Fe1 C3 91.10(17) . . ?
C7 Fe1 C5 85.26(16) . . ?
C7 Fe1 C4 169.35(18) . . ?
C7 Fe1 C6 87.55(17) . . ?
C6 Fe1 C3 170.09(18) . . ?
N2 K1 C3 20.54(10) 2_665 2_665 ?
N2 K1 C5 64.35(10) 2_665 2_665 ?
N2 K1 N4 77.61(10) 2_665 2_665 ?
N6 K1 N2 85.44(11) . 2_665 ?
N6 K1 N3 172.70(13) . 2_665 ?
N6 K1 C3 102.91(12) . 2_665 ?
N6 K1 C5 113.29(12) . 2_665 ?
N6 K1 C4 153.55(12) . 2_665 ?
N6 K1 N5 105.60(12) . 1_545 ?
N6 K1 N4 101.63(12) . 2_665 ?
N6 K1 N4 96.67(13) . 3_746 ?
N3 K1 N2 88.02(11) 2_665 2_665 ?
N3 K1 C3 71.33(11) 2_665 2_665 ?
N3 K1 C5 66.40(10) 2_665 2_665 ?
N3 K1 C4 22.04(11) 2_665 2_665 ?
N3 K1 N4 80.08(10) 2_665 2_665 ?
C3 K1 C5 47.17(10) 2_665 2_665 ?
C3 K1 N4 63.79(10) 2_665 2_665 ?
C5 K1 N4 19.79(10) 2_665 2_665 ?
C4 K1 N2 69.78(10) 2_665 2_665 ?
C4 K1 C3 51.06(11) 2_665 2_665 ?
C4 K1 C5 47.90(11) 2_665 2_665 ?
C4 K1 N4 64.94(10) 2_665 2_665 ?
N5 K1 N2 155.51(12) 1_545 2_665 ?
N5 K1 N3 79.28(12) 1_545 2_665 ?
N5 K1 C3 149.35(12) 1_545 2_665 ?
N5 K1 C5 126.69(12) 1_545 2_665 ?
N5 K1 C4 100.84(12) 1_545 2_665 ?
N5 K1 N4 84.59(14) 1_545 3_746 ?
N5 K1 N4 119.94(12) 1_545 2_665 ?
N4 K1 N2 72.28(12) 3_746 2_665 ?
N4 K1 N3 78.20(12) 3_746 2_665 ?
N4 K1 C3 81.16(11) 3_746 2_665 ?
N4 K1 C5 123.60(11) 3_746 2_665 ?
N4 K1 C4 84.80(12) 3_746 2_665 ?
N4 K1 N4 143.17(8) 3_746 2_665 ?
O1 N7 Fe1 178.1(3) . . ?
C3 N2 K1 79.7(3) . 2_664 ?
C7 N6 K1 171.8(4) . . ?
C4 N3 K1 86.2(3) . 2_664 ?
H1A N1 H1B 108.0 . . ?
C2 N1 H1A 109.3 . . ?
C2 N1 H1B 109.3 . . ?
C2 N1 C1 111.6(3) . . ?
C1 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
Fe1 C3 K1 98.53(15) . 2_664 ?
N2 C3 Fe1 178.2(4) . . ?
N2 C3 K1 79.7(3) . 2_664 ?
Fe1 C5 K1 96.13(14) . 2_664 ?
N4 C5 Fe1 178.5(4) . . ?
N4 C5 K1 82.3(3) . 2_664 ?
Fe1 C4 K1 103.71(15) . 2_664 ?
N3 C4 Fe1 175.0(4) . . ?
N3 C4 K1 71.7(2) . 2_664 ?
N6 C7 Fe1 177.9(4) . . ?
C6 N5 K1 149.7(4) . 1_565 ?
N5 C6 Fe1 177.5(4) . . ?
K1 N4 K1 118.95(12) 3_756 2_664 ?
C5 N4 K1 160.9(4) . 3_756 ?
C5 N4 K1 77.9(3) . 2_664 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 2.958
_oxdiff_exptl_absorpt_empirical_full_min 0.632
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.770(8)
2 0.230(8)

####################################################################### 
# 
# 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_1_240k
_database_code_depnum_ccdc_archive 'CCDC 1986820'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.08380(10)
_cell_length_b                   8.51500(10)
_cell_length_c                   14.9235(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1281.38(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      74.0350
_cell_measurement_theta_min      5.2600
_shelx_estimated_absorpt_T_max   0.191
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    12.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7084
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.143
_diffrn_reflns_theta_min         5.294
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0787159000
_diffrn_orient_matrix_UB_12      0.1117820000
_diffrn_orient_matrix_UB_13      0.0541949000
_diffrn_orient_matrix_UB_21      -0.0518172000
_diffrn_orient_matrix_UB_22      -0.1016366000
_diffrn_orient_matrix_UB_23      0.0711670000
_diffrn_orient_matrix_UB_31      0.1544308000
_diffrn_orient_matrix_UB_32      0.0228533000
_diffrn_orient_matrix_UB_33      0.0515031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2475
_reflns_number_total             2543
_reflns_odcompleteness_completeness 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.223(9)
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0415
_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)+(0.0722P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.777(9)
 0.223(9)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64180(6) 0.73853(8) 0.70139(4) 0.0091(2) Uani 1 1 d . . . . .
K1 K 0.81654(10) 0.23158(12) 0.93297(5) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.3994(4) 0.7445(5) 0.7919(2) 0.0321(9) Uani 1 1 d . . . . .
N7 N 0.4983(4) 0.7448(4) 0.7543(2) 0.0145(7) Uani 1 1 d . . . . .
N2 N 0.5490(5) 0.5065(5) 0.5552(3) 0.0288(11) Uani 1 1 d . . . . .
N6 N 0.7496(6) 0.4711(6) 0.8195(3) 0.0319(11) Uani 1 1 d . . . . .
N3 N 0.5927(5) 1.0044(5) 0.5645(3) 0.0274(11) Uani 1 1 d . . . . .
N1 N 0.4672(4) 0.2476(5) 0.4394(3) 0.0263(9) Uani 1 1 d . . . . .
H1A H 0.5014 0.3262 0.4712 0.032 Uiso 1 1 calc R . . . .
H1B H 0.5243 0.1679 0.4411 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5813(5) 0.5906(6) 0.6105(3) 0.0160(10) Uani 1 1 d . . . . .
C5 C 0.8110(5) 0.7246(6) 0.6405(3) 0.0221(10) Uani 1 1 d . . . . .
C4 C 0.6077(5) 0.9081(5) 0.6177(3) 0.0179(10) Uani 1 1 d . . . . .
C7 C 0.7087(5) 0.5691(6) 0.7752(3) 0.0177(9) Uani 1 1 d . . . . .
N5 N 0.7835(6) 0.9656(7) 0.8302(3) 0.0459(17) Uani 1 1 d . . . . .
C6 C 0.7308(5) 0.8834(6) 0.7820(3) 0.0220(11) Uani 1 1 d . . . . .
N4 N 0.9102(5) 0.7163(8) 0.6036(3) 0.0431(14) Uani 1 1 d . . . . .
C2 C 0.4499(7) 0.2984(11) 0.3463(4) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.4196 0.2115 0.3108 0.087 Uiso 1 1 calc GR . . . .
H2B H 0.5331 0.3354 0.3232 0.087 Uiso 1 1 calc GR . . . .
H2C H 0.3857 0.3815 0.3440 0.087 Uiso 1 1 calc GR . . . .
C1 C 0.3414(8) 0.1983(9) 0.4799(5) 0.0516(18) Uani 1 1 d . . . . .
H1C H 0.3051 0.1123 0.4463 0.077 Uiso 1 1 calc GR . . . .
H1D H 0.2802 0.2847 0.4792 0.077 Uiso 1 1 calc GR . . . .
H1E H 0.3567 0.1658 0.5406 0.077 Uiso 1 1 calc GR . . . .


_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 N7 1.649(4) . ?
Fe1 C3 1.948(5) . ?
Fe1 C5 1.936(5) . ?
Fe1 C4 1.940(5) . ?
Fe1 C7 1.936(5) . ?
Fe1 C6 1.943(5) . ?
K1 N2 3.184(5) 2_665 ?
K1 N6 2.735(5) . ?
K1 N3 2.955(4) 2_665 ?
K1 C3 3.221(4) 2_665 ?
K1 C5 3.375(4) 2_665 ?
K1 C4 3.098(4) 2_665 ?
K1 N5 2.755(5) 1_545 ?
K1 N4 2.812(5) 3_746 ?
K1 N4 3.450(6) 2_665 ?
O1 N7 1.145(5) . ?
N2 K1 3.184(5) 2_664 ?
N2 C3 1.140(6) . ?
N6 C7 1.142(7) . ?
N3 K1 2.955(4) 2_664 ?
N3 C4 1.152(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.465(7) . ?
N1 C1 1.466(8) . ?
C3 K1 3.221(4) 2_664 ?
C5 K1 3.375(4) 2_664 ?
C5 N4 1.144(7) . ?
C4 K1 3.098(4) 2_664 ?
N5 K1 2.755(5) 1_565 ?
N5 C6 1.136(7) . ?
N4 K1 3.450(6) 2_664 ?
N4 K1 2.812(5) 3_756 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 C3 94.55(19) . . ?
N7 Fe1 C5 178.2(2) . . ?
N7 Fe1 C4 97.4(2) . . ?
N7 Fe1 C7 93.31(19) . . ?
N7 Fe1 C6 95.1(2) . . ?
C5 Fe1 C3 84.8(2) . . ?
C5 Fe1 C4 84.2(2) . . ?
C5 Fe1 C7 85.1(2) . . ?
C5 Fe1 C6 85.6(2) . . ?
C4 Fe1 C3 88.71(18) . . ?
C4 Fe1 C6 90.5(2) . . ?
C7 Fe1 C3 91.3(2) . . ?
C7 Fe1 C4 169.3(2) . . ?
C7 Fe1 C6 87.7(2) . . ?
C6 Fe1 C3 170.4(2) . . ?
N2 K1 C3 20.49(12) 2_665 2_665 ?
N2 K1 C5 63.82(12) 2_665 2_665 ?
N2 K1 N4 76.66(13) 2_665 2_665 ?
N6 K1 N2 86.42(14) . 2_665 ?
N6 K1 N3 174.18(15) . 2_665 ?
N6 K1 C3 103.75(14) . 2_665 ?
N6 K1 C5 113.05(14) . 2_665 ?
N6 K1 C4 153.88(14) . 2_665 ?
N6 K1 N5 103.80(16) . 1_545 ?
N6 K1 N4 101.37(16) . 2_665 ?
N6 K1 N4 99.01(18) . 3_746 ?
N3 K1 N2 87.92(12) 2_665 2_665 ?
N3 K1 C3 70.98(12) 2_665 2_665 ?
N3 K1 C5 65.39(12) 2_665 2_665 ?
N3 K1 C4 21.78(12) 2_665 2_665 ?
N3 K1 N4 78.62(13) 2_665 2_665 ?
C3 K1 C5 46.74(12) 2_665 2_665 ?
C3 K1 N4 62.90(12) 2_665 2_665 ?
C5 K1 N4 19.27(12) 2_665 2_665 ?
C4 K1 N2 69.75(12) 2_665 2_665 ?
C4 K1 C3 50.91(12) 2_665 2_665 ?
C4 K1 C5 47.12(13) 2_665 2_665 ?
C4 K1 N4 63.65(13) 2_665 2_665 ?
N5 K1 N2 161.09(17) 1_545 2_665 ?
N5 K1 N3 81.26(16) 1_545 2_665 ?
N5 K1 C3 151.99(16) 1_545 2_665 ?
N5 K1 C5 123.76(15) 1_545 2_665 ?
N5 K1 C4 102.10(15) 1_545 2_665 ?
N5 K1 N4 115.86(17) 1_545 2_665 ?
N5 K1 N4 88.44(19) 1_545 3_746 ?
N4 K1 N2 74.11(16) 3_746 2_665 ?
N4 K1 N3 78.09(16) 3_746 2_665 ?
N4 K1 C3 82.40(15) 3_746 2_665 ?
N4 K1 C5 123.81(14) 3_746 2_665 ?
N4 K1 C4 85.01(15) 3_746 2_665 ?
N4 K1 N4 142.96(11) 3_746 2_665 ?
O1 N7 Fe1 177.9(4) . . ?
C3 N2 K1 81.6(3) . 2_664 ?
C7 N6 K1 173.0(5) . . ?
C4 N3 K1 86.1(3) . 2_664 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
C2 N1 C1 111.8(5) . . ?
C1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
Fe1 C3 K1 99.70(17) . 2_664 ?
N2 C3 Fe1 177.5(4) . . ?
N2 C3 K1 77.9(3) . 2_664 ?
Fe1 C5 K1 95.05(17) . 2_664 ?
N4 C5 Fe1 179.1(5) . . ?
N4 C5 K1 84.1(4) . 2_664 ?
Fe1 C4 K1 104.11(17) . 2_664 ?
N3 C4 Fe1 175.9(4) . . ?
N3 C4 K1 72.1(3) . 2_664 ?
N6 C7 Fe1 178.7(5) . . ?
C6 N5 K1 156.3(6) . 1_565 ?
N5 C6 Fe1 178.6(6) . . ?
K1 N4 K1 120.02(16) 3_756 2_664 ?
C5 N4 K1 76.6(4) . 2_664 ?
C5 N4 K1 161.3(5) . 3_756 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.673
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.777(9)
2 0.223(9)

####################################################################### 
# 
# 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_1_325k
_database_code_depnum_ccdc_archive 'CCDC 1986824'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C20 Fe4 K4 N24 O4), 0.5(C4 H16 N2)'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.3494(6)
_cell_length_b                   8.4866(5)
_cell_length_c                   14.9745(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1315.23(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    324.99(10)
_cell_measurement_theta_max      73.4330
_cell_measurement_theta_min      5.1520
_shelx_estimated_absorpt_T_max   0.197
_shelx_estimated_absorpt_T_min   0.123
_exptl_absorpt_coefficient_mu    12.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
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    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4084
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.231
_diffrn_reflns_theta_min         5.195
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      324.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00   0.00  101
  2  ω    -88.00  -7.00   1.00    1.00    --  -41.14 125.00-150.00   81
  3  ω     35.00 131.00   1.00    4.00    --  107.79 -45.00  60.00   96
  4  ω     44.00 118.00   1.00    4.00    --  107.79-125.00 -90.00   74
  5  ω     35.00 109.00   1.00    4.00    --  107.79-125.00 120.00   74
  6  ω     21.00 141.00   1.00    4.00    --  107.79   0.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1063615000
_diffrn_orient_matrix_UB_12      0.0334794000
_diffrn_orient_matrix_UB_13      -0.0695202000
_diffrn_orient_matrix_UB_21      0.1038258000
_diffrn_orient_matrix_UB_22      0.0182085000
_diffrn_orient_matrix_UB_23      -0.0731151000
_diffrn_orient_matrix_UB_31      -0.0095442000
_diffrn_orient_matrix_UB_32      -0.1772936000
_diffrn_orient_matrix_UB_33      -0.0203589000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1322
_reflns_number_total             1394
_reflns_odcompleteness_completeness 97.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.06
_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 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1394
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.039
_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)+(0.1148P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1(0.5)
 H1C(0.5) H1D(0.5) H1E(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64038(5) 0.7500 0.44878(3) 0.0220(3) Uani 1 2 d S T P . .
K1 K 0.82880(10) 0.2500 0.67767(6) 0.0389(3) Uani 1 2 d S T P . .
N5 N 0.4993(3) 0.7500 0.5011(2) 0.0289(7) Uani 1 2 d S T P . .
O1 O 0.4043(4) 0.7500 0.5384(3) 0.0511(9) Uani 1 2 d S T P . .
N2 N 0.5694(4) 0.5014(3) 0.30681(18) 0.0494(8) Uani 1 1 d . . . . .
C3 C 0.5938(3) 0.5901(3) 0.36126(19) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.7586(4) 0.4965(5) 0.5699(2) 0.0646(10) Uani 1 1 d . . . . .
C4 C 0.8069(5) 0.7500 0.3895(3) 0.0424(10) Uani 1 2 d S T P . .
C5 C 0.7149(3) 0.5897(3) 0.5246(2) 0.0362(6) Uani 1 1 d . . . . .
N3 N 0.9033(5) 0.7500 0.3542(5) 0.0806(18) Uani 1 2 d S T P . .
N1 N 0.4621(4) 0.2500 0.1952(3) 0.0438(9) Uani 1 2 d S TU P . .
H1A H 0.4953 0.3332 0.2231 0.053 Uiso 0.5 1 calc R . . A -1
H1B H 0.5138 0.1682 0.2053 0.053 Uiso 0.5 1 calc R . . A -1
C2 C 0.3324(10) 0.2157(15) 0.2328(8) 0.078(4) Uani 0.5 1 d . U . B -1
H2A H 0.2744 0.3002 0.2185 0.117 Uiso 0.5 1 calc GR . . B -1
H2B H 0.3388 0.2054 0.2965 0.117 Uiso 0.5 1 calc GR . . B -1
H2C H 0.3002 0.1192 0.2079 0.117 Uiso 0.5 1 calc GR . . B -1
C1 C 0.4584(10) 0.2812(16) 0.1006(6) 0.076(4) Uani 0.5 1 d . U . B -1
H1C H 0.4186 0.3817 0.0903 0.113 Uiso 0.5 1 calc GR . . B -1
H1D H 0.4093 0.2004 0.0712 0.113 Uiso 0.5 1 calc GR . . B -1
H1E H 0.5448 0.2821 0.0774 0.113 Uiso 0.5 1 calc GR . . 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
Fe1 N5 1.657(4) . ?
Fe1 C3 1.948(3) . ?
Fe1 C3 1.948(3) 7_575 ?
Fe1 C4 1.938(5) . ?
Fe1 C5 1.932(3) 7_575 ?
Fe1 C5 1.932(3) . ?
K1 N2 3.049(3) 8_756 ?
K1 N2 3.049(3) 2_665 ?
K1 N4 2.740(3) . ?
K1 N4 2.740(3) 7_565 ?
K1 C4 3.469(5) 2_665 ?
K1 N3 2.813(5) 5_766 ?
N5 O1 1.131(5) . ?
N2 K1 3.049(3) 2_664 ?
N2 K1 3.049(3) 8_765 ?
N2 C3 1.137(4) . ?
C3 K1 3.169(3) 2_664 ?
C3 K1 3.169(3) 8_765 ?
N4 C5 1.136(4) . ?
C4 N3 1.129(8) . ?
N3 K1 2.813(5) 5_766 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.484(10) . ?
N1 C1 1.441(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 C3 95.72(12) . . ?
N5 Fe1 C3 95.72(12) . 7_575 ?
N5 Fe1 C4 179.03(18) . . ?
N5 Fe1 C5 94.25(12) . 7_575 ?
N5 Fe1 C5 94.25(12) . . ?
C3 Fe1 C3 88.37(16) 7_575 . ?
C4 Fe1 C3 84.97(13) . 7_575 ?
C4 Fe1 C3 84.97(13) . . ?
C5 Fe1 C3 90.20(13) 7_575 7_575 ?
C5 Fe1 C3 90.20(13) . . ?
C5 Fe1 C3 170.02(13) 7_575 . ?
C5 Fe1 C3 170.02(13) . 7_575 ?
C5 Fe1 C4 85.07(14) 7_575 . ?
C5 Fe1 C4 85.07(14) . . ?
C5 Fe1 C5 89.49(18) . 7_575 ?
N2 K1 N2 87.54(11) 2_665 8_756 ?
N2 K1 C4 63.90(8) 2_665 2_665 ?
N2 K1 C4 63.90(8) 8_756 2_665 ?
N4 K1 N2 86.37(11) . 2_665 ?
N4 K1 N2 173.30(11) . 8_756 ?
N4 K1 N2 173.30(11) 7_565 2_665 ?
N4 K1 N2 86.37(11) 7_565 8_756 ?
N4 K1 N4 99.56(18) 7_565 . ?
N4 K1 C4 115.54(10) 7_565 2_665 ?
N4 K1 C4 115.54(10) . 2_665 ?
N4 K1 N3 99.28(13) 7_565 5_766 ?
N4 K1 N3 99.28(14) . 5_766 ?
N3 K1 N2 76.54(12) 5_766 2_665 ?
N3 K1 N2 76.54(12) 5_766 8_756 ?
N3 K1 C4 123.65(16) 5_766 2_665 ?
O1 N5 Fe1 178.6(4) . . ?
K1 N2 K1 0.00(5) 2_664 8_765 ?
C3 N2 K1 85.4(2) . 8_765 ?
C3 N2 K1 85.4(2) . 2_664 ?
Fe1 C3 K1 102.86(10) . 8_765 ?
Fe1 C3 K1 102.86(10) . 2_664 ?
K1 C3 K1 0.00(4) 2_664 8_765 ?
N2 C3 Fe1 176.4(3) . . ?
N2 C3 K1 73.6(2) . 2_664 ?
N2 C3 K1 73.6(2) . 8_765 ?
C5 N4 K1 171.4(4) . . ?
N3 C4 Fe1 179.3(6) . . ?
N4 C5 Fe1 179.3(3) . . ?
C4 N3 K1 161.9(6) . 5_766 ?
H1A N1 H1B 107.8 . . ?
C2 N1 H1A 109.1 . . ?
C2 N1 H1B 109.1 . . ?
C1 N1 H1A 109.1 . . ?
C1 N1 H1B 109.1 . . ?
C1 N1 C2 112.7(7) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.516
####################################################################### 
# 
# 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_1_385k
_database_code_depnum_ccdc_archive 'CCDC 1986827'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C20 Fe4 K4 N24 O4), 0.5(C4 H16 N2)'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.4242(10)
_cell_length_b                   8.5078(8)
_cell_length_c                   15.0275(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1332.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    384.99(10)
_cell_measurement_theta_max      73.8550
_cell_measurement_theta_min      5.1370
_shelx_estimated_absorpt_T_max   0.200
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    11.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3465
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.494
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         5.164
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      384.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00   0.00  101
  2  ω    -88.00  -7.00   1.00    1.00    --  -41.14 125.00-150.00   81
  3  ω     35.00 131.00   1.00    4.00    --  107.79 -45.00  60.00   96
  4  ω     44.00 118.00   1.00    4.00    --  107.79-125.00 -90.00   74
  5  ω     35.00 109.00   1.00    4.00    --  107.79-125.00 120.00   74
  6  ω     21.00 141.00   1.00    4.00    --  107.79   0.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1041306000
_diffrn_orient_matrix_UB_12      0.0193869000
_diffrn_orient_matrix_UB_13      0.0721665000
_diffrn_orient_matrix_UB_21      -0.1050113000
_diffrn_orient_matrix_UB_22      0.0112331000
_diffrn_orient_matrix_UB_23      0.0718803000
_diffrn_orient_matrix_UB_31      0.0048691000
_diffrn_orient_matrix_UB_32      -0.1794704000
_diffrn_orient_matrix_UB_33      0.0119358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1036
_reflns_number_total             1278
_reflns_odcompleteness_completeness 94.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.184
_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)+(0.1198P)²+2.3540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1(0.5)
 H1C(0.5) H1D(0.5) H1E(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64328(12) 0.7500 0.44824(7) 0.0342(6) Uani 1 2 d S T P . .
K1 K 0.8296(2) 0.2500 0.67645(14) 0.0559(7) Uani 1 2 d S T P . .
N5 N 0.5034(7) 0.7500 0.4984(5) 0.0400(16) Uani 1 2 d S T P . .
O1 O 0.4083(8) 0.7500 0.5371(6) 0.072(2) Uani 1 2 d S T P . .
N2 N 0.5708(8) 0.5039(8) 0.3076(4) 0.0667(19) Uani 1 1 d . . . . .
C3 C 0.5957(7) 0.5918(7) 0.3607(4) 0.0466(15) Uani 1 1 d . . . . .
N4 N 0.7596(9) 0.4982(10) 0.5693(5) 0.085(2) Uani 1 1 d . . . . .
C4 C 0.8077(11) 0.7500 0.3901(6) 0.051(2) Uani 1 2 d S T P . .
C5 C 0.7171(7) 0.5904(8) 0.5246(5) 0.0520(17) Uani 1 1 d . . . . .
N3 N 0.9044(13) 0.7500 0.3536(10) 0.102(4) Uani 1 2 d S T P . .
N1 N 0.4612(10) 0.2500 0.1954(7) 0.070(3) Uani 1 2 d S TU P . .
H1A H 0.4935 0.3310 0.2254 0.083 Uiso 0.5 1 calc R . . A -1
H1B H 0.5142 0.1690 0.2027 0.083 Uiso 0.5 1 calc R . . A -1
C2 C 0.3362(19) 0.209(2) 0.2336(14) 0.090(6) Uani 0.5 1 d . U . B -1
H2A H 0.2756 0.2910 0.2205 0.135 Uiso 0.5 1 calc GR . . B -1
H2B H 0.3443 0.1978 0.2969 0.135 Uiso 0.5 1 calc GR . . B -1
H2C H 0.3067 0.1121 0.2083 0.135 Uiso 0.5 1 calc GR . . B -1
C1 C 0.457(2) 0.290(2) 0.1026(12) 0.089(6) Uani 0.5 1 d . U . B -1
H1C H 0.4327 0.3981 0.0961 0.133 Uiso 0.5 1 calc GR . . B -1
H1D H 0.3961 0.2242 0.0728 0.133 Uiso 0.5 1 calc GR . . B -1
H1E H 0.5407 0.2744 0.0768 0.133 Uiso 0.5 1 calc GR . . 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
Fe1 N5 1.641(8) . ?
Fe1 C3 1.946(6) 7_575 ?
Fe1 C3 1.946(6) . ?
Fe1 C4 1.924(11) . ?
Fe1 C5 1.938(7) . ?
Fe1 C5 1.938(7) 7_575 ?
K1 N2 3.057(7) 8_756 ?
K1 N2 3.057(7) 2_665 ?
K1 C3 3.176(7) 2_665 ?
K1 C3 3.176(7) 8_756 ?
K1 N4 2.754(7) . ?
K1 N4 2.754(7) 7_565 ?
K1 C4 3.515(10) 2_665 ?
K1 N3 2.810(13) 5_766 ?
N5 O1 1.150(11) . ?
N2 K1 3.057(7) 2_664 ?
N2 C3 1.125(9) . ?
C3 K1 3.176(7) 2_664 ?
N4 C5 1.123(10) . ?
C4 K1 3.515(10) 2_664 ?
C4 N3 1.147(16) . ?
N3 K1 2.810(13) 5_766 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.47(2) . ?
N1 C1 1.436(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 C3 94.8(3) . . ?
N5 Fe1 C3 94.8(3) . 7_575 ?
N5 Fe1 C4 179.7(4) . . ?
N5 Fe1 C5 94.6(3) . 7_575 ?
N5 Fe1 C5 94.6(3) . . ?
C3 Fe1 C3 87.5(4) 7_575 . ?
C4 Fe1 C3 85.4(3) . . ?
C4 Fe1 C3 85.4(3) . 7_575 ?
C4 Fe1 C5 85.1(3) . . ?
C4 Fe1 C5 85.1(3) . 7_575 ?
C5 Fe1 C3 170.5(3) . 7_575 ?
C5 Fe1 C3 170.5(3) 7_575 . ?
C5 Fe1 C3 91.0(3) 7_575 7_575 ?
C5 Fe1 C3 91.0(3) . . ?
C5 Fe1 C5 89.0(4) . 7_575 ?
N2 K1 N2 86.5(3) 2_665 8_756 ?
N2 K1 C3 20.68(16) 8_756 8_756 ?
N2 K1 C3 69.19(17) 2_665 8_756 ?
N2 K1 C3 69.19(17) 8_756 2_665 ?
N2 K1 C3 20.68(16) 2_665 2_665 ?
N2 K1 C4 63.23(17) 2_665 2_665 ?
N2 K1 C4 63.23(17) 8_756 2_665 ?
C3 K1 C3 50.1(2) 2_665 8_756 ?
C3 K1 C4 45.85(19) 2_665 2_665 ?
C3 K1 C4 45.85(19) 8_756 2_665 ?
N4 K1 N2 172.8(3) 7_565 2_665 ?
N4 K1 N2 86.7(2) 7_565 8_756 ?
N4 K1 N2 86.7(2) . 2_665 ?
N4 K1 N2 172.8(3) . 8_756 ?
N4 K1 C3 154.1(2) . 8_756 ?
N4 K1 C3 104.5(2) 7_565 8_756 ?
N4 K1 C3 104.5(2) . 2_665 ?
N4 K1 C3 154.1(2) 7_565 2_665 ?
N4 K1 N4 100.1(4) . 7_565 ?
N4 K1 C4 115.2(2) . 2_665 ?
N4 K1 C4 115.2(2) 7_565 2_665 ?
N4 K1 N3 99.6(3) 7_565 5_766 ?
N4 K1 N3 99.6(3) . 5_766 ?
N3 K1 N2 76.6(3) 5_766 2_665 ?
N3 K1 N2 76.6(3) 5_766 8_756 ?
N3 K1 C3 84.2(3) 5_766 2_665 ?
N3 K1 C3 84.2(3) 5_766 8_756 ?
N3 K1 C4 123.3(4) 5_766 2_665 ?
O1 N5 Fe1 176.9(8) . . ?
C3 N2 K1 85.6(5) . 2_664 ?
Fe1 C3 K1 103.5(3) . 2_664 ?
N2 C3 Fe1 177.2(7) . . ?
N2 C3 K1 73.7(5) . 2_664 ?
C5 N4 K1 171.6(8) . . ?
Fe1 C4 K1 93.0(4) . 2_664 ?
N3 C4 Fe1 178.5(12) . . ?
N3 C4 K1 85.5(10) . 2_664 ?
N4 C5 Fe1 179.7(8) . . ?
C4 N3 K1 160.7(13) . 5_766 ?
H1A N1 H1B 107.6 . . ?
C2 N1 H1A 108.7 . . ?
C2 N1 H1B 108.7 . . ?
C1 N1 H1A 108.7 . . ?
C1 N1 H1B 108.7 . . ?
C1 N1 C2 114.3(14) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 2.472
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_1_305k
_database_code_depnum_ccdc_archive 'CCDC 1986823'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C20 Fe4 K4 N24 O4), 0.5(C4 H16 N2)'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.3262(4)
_cell_length_b                   8.4855(3)
_cell_length_c                   14.9627(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1311.08(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    304.99(10)
_cell_measurement_theta_max      74.1400
_cell_measurement_theta_min      5.1640
_shelx_estimated_absorpt_T_max   0.196
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    12.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4061
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.274
_diffrn_reflns_theta_min         5.204
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      304.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00   0.00  101
  2  ω    -88.00  -7.00   1.00    1.00    --  -41.14 125.00-150.00   81
  3  ω     35.00 131.00   1.00    4.00    --  107.79 -45.00  60.00   96
  4  ω     44.00 118.00   1.00    4.00    --  107.79-125.00 -90.00   74
  5  ω     35.00 109.00   1.00    4.00    --  107.79-125.00 120.00   74
  6  ω     21.00 141.00   1.00    4.00    --  107.79   0.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1062657000
_diffrn_orient_matrix_UB_12      0.0320662000
_diffrn_orient_matrix_UB_13      -0.0700039000
_diffrn_orient_matrix_UB_21      0.1043591000
_diffrn_orient_matrix_UB_22      0.0168843000
_diffrn_orient_matrix_UB_23      -0.0730342000
_diffrn_orient_matrix_UB_31      -0.0093916000
_diffrn_orient_matrix_UB_32      -0.1777426000
_diffrn_orient_matrix_UB_33      -0.0194325000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1337
_reflns_number_total             1391
_reflns_odcompleteness_completeness 97.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.11
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1391
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.041
_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)+(0.1086P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim N1 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1(0.5)
 H1C(0.5) H1D(0.5) H1E(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.63962(5) 0.7500 0.44895(3) 0.0184(3) Uani 1 2 d S T P . .
K1 K 0.82830(9) 0.2500 0.67811(5) 0.0341(3) Uani 1 2 d S T P . .
N5 N 0.4981(3) 0.7500 0.50128(19) 0.0239(6) Uani 1 2 d S T P . .
O1 O 0.4032(3) 0.7500 0.5392(2) 0.0460(8) Uani 1 2 d S T P . .
N2 N 0.5681(3) 0.5016(3) 0.30682(17) 0.0449(7) Uani 1 1 d . . . . .
C3 C 0.5925(3) 0.5903(3) 0.36124(17) 0.0279(5) Uani 1 1 d . . . . .
N4 N 0.7585(4) 0.4967(4) 0.5702(2) 0.0588(9) Uani 1 1 d . . . . .
C4 C 0.8063(4) 0.7500 0.3895(3) 0.0370(9) Uani 1 2 d S T P . .
C5 C 0.7147(3) 0.5895(3) 0.52472(18) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.9033(5) 0.7500 0.3539(4) 0.0741(16) Uani 1 2 d S T P . .
N1 N 0.4621(3) 0.2500 0.1949(3) 0.0395(8) Uani 1 2 d S TU P . .
H1A H 0.4957 0.3331 0.2228 0.047 Uiso 0.5 1 calc R . . A -1
H1B H 0.5135 0.1678 0.2052 0.047 Uiso 0.5 1 calc R . . A -1
C2 C 0.3331(9) 0.2171(16) 0.2319(7) 0.074(4) Uani 0.5 1 d . U . B -1
H2A H 0.2750 0.3010 0.2163 0.111 Uiso 0.5 1 calc GR . . B -1
H2B H 0.3389 0.2092 0.2958 0.111 Uiso 0.5 1 calc GR . . B -1
H2C H 0.3012 0.1196 0.2079 0.111 Uiso 0.5 1 calc GR . . B -1
C1 C 0.4589(9) 0.2812(17) 0.0991(5) 0.068(4) Uani 0.5 1 d . U . B -1
H1C H 0.4352 0.3892 0.0890 0.102 Uiso 0.5 1 calc GR . . B -1
H1D H 0.3965 0.2133 0.0712 0.102 Uiso 0.5 1 calc GR . . B -1
H1E H 0.5429 0.2617 0.0740 0.102 Uiso 0.5 1 calc GR . . 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
Fe1 N5 1.658(3) . ?
Fe1 C3 1.948(3) . ?
Fe1 C3 1.948(3) 7_575 ?
Fe1 C4 1.937(4) . ?
Fe1 C5 1.934(3) . ?
Fe1 C5 1.934(3) 7_575 ?
K1 N2 3.049(3) 8_756 ?
K1 N2 3.049(3) 2_665 ?
K1 C3 3.164(3) 2_665 ?
K1 C3 3.164(3) 8_756 ?
K1 N4 2.741(3) . ?
K1 N4 2.741(3) 7_565 ?
K1 C4 3.455(4) 2_665 ?
K1 N3 2.813(5) 5_766 ?
N5 O1 1.132(5) . ?
N2 K1 3.049(3) 2_664 ?
N2 C3 1.137(4) . ?
C3 K1 3.164(3) 2_664 ?
N4 C5 1.135(4) . ?
C4 K1 3.455(4) 2_664 ?
C4 N3 1.135(7) . ?
N3 K1 2.813(5) 5_766 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.469(9) . ?
N1 C1 1.458(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 C3 95.62(11) . 7_575 ?
N5 Fe1 C3 95.62(11) . . ?
N5 Fe1 C4 179.14(16) . . ?
N5 Fe1 C5 94.38(11) . 7_575 ?
N5 Fe1 C5 94.38(11) . . ?
C3 Fe1 C3 88.15(15) . 7_575 ?
C4 Fe1 C3 84.99(12) . . ?
C4 Fe1 C3 84.99(12) . 7_575 ?
C5 Fe1 C3 90.30(11) . . ?
C5 Fe1 C3 169.98(12) 7_575 . ?
C5 Fe1 C3 90.30(11) 7_575 7_575 ?
C5 Fe1 C3 169.98(12) . 7_575 ?
C5 Fe1 C4 85.01(13) . . ?
C5 Fe1 C4 85.01(13) 7_575 . ?
C5 Fe1 C5 89.51(17) . 7_575 ?
N2 K1 N2 87.47(10) 2_665 8_756 ?
N2 K1 C3 20.99(7) 2_665 2_665 ?
N2 K1 C3 20.99(7) 8_756 8_756 ?
N2 K1 C3 70.03(6) 2_665 8_756 ?
N2 K1 C3 70.03(6) 8_756 2_665 ?
N2 K1 C4 64.08(7) 2_665 2_665 ?
N2 K1 C4 64.08(7) 8_756 2_665 ?
C3 K1 C3 50.71(9) 2_665 8_756 ?
C3 K1 C4 46.46(7) 8_756 2_665 ?
C3 K1 C4 46.46(7) 2_665 2_665 ?
N4 K1 N2 173.04(10) 7_565 2_665 ?
N4 K1 N2 173.04(10) . 8_756 ?
N4 K1 N2 86.36(9) . 2_665 ?
N4 K1 N2 86.36(9) 7_565 8_756 ?
N4 K1 C3 154.88(9) . 8_756 ?
N4 K1 C3 104.55(9) 7_565 8_756 ?
N4 K1 C3 104.55(9) . 2_665 ?
N4 K1 C3 154.88(9) 7_565 2_665 ?
N4 K1 N4 99.60(16) . 7_565 ?
N4 K1 C4 115.70(9) . 2_665 ?
N4 K1 C4 115.70(9) 7_565 2_665 ?
N4 K1 N3 99.13(12) 7_565 5_766 ?
N4 K1 N3 99.14(12) . 5_766 ?
N3 K1 N2 76.23(11) 5_766 2_665 ?
N3 K1 N2 76.23(11) 5_766 8_756 ?
N3 K1 C3 83.86(13) 5_766 2_665 ?
N3 K1 C3 83.86(13) 5_766 8_756 ?
N3 K1 C4 123.54(15) 5_766 2_665 ?
O1 N5 Fe1 178.1(3) . . ?
C3 N2 K1 85.22(19) . 2_664 ?
Fe1 C3 K1 102.77(9) . 2_664 ?
N2 C3 Fe1 176.5(2) . . ?
N2 C3 K1 73.79(18) . 2_664 ?
C5 N4 K1 171.3(3) . . ?
Fe1 C4 K1 93.59(15) . 2_664 ?
N3 C4 Fe1 179.3(5) . . ?
N3 C4 K1 85.7(4) . 2_664 ?
N4 C5 Fe1 179.1(3) . . ?
C4 N3 K1 161.8(5) . 5_766 ?
H1A N1 H1B 107.8 . . ?
C2 N1 H1A 109.1 . . ?
C2 N1 H1B 109.1 . . ?
C1 N1 H1A 109.1 . . ?
C1 N1 H1B 109.1 . . ?
C1 N1 C2 112.7(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 1.889
_oxdiff_exptl_absorpt_empirical_full_min 0.498
####################################################################### 
# 
# 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_1_200k
_database_code_depnum_ccdc_archive 'CCDC 1986818'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C7H8FeKN7O
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'
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'
K K 0.3868 1.0657 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.99830(10)
_cell_length_b                   8.52340(10)
_cell_length_c                   14.8981(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1269.61(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      73.9200
_cell_measurement_theta_min      5.2150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.460
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 15 0.1116
7 -5 5 0.1116
4 -3 -12 0.1116
-4 3 -12 0.1116
-7 5 5 0.1116
0 0 -15 0.1116
-7 5 -5 0.1116
-4 3 12 0.1116
4 -3 12 0.1116
7 -5 -5 0.1116
9 0 0 0.1116
4 3 -12 0.1116
-3 8 -7 0.1116
-3 8 7 0.1116
4 3 12 0.1116
-9 0 0 0.1116
-4 -3 12 0.1116
3 -8 7 0.1116
3 -8 -7 0.1116
-4 -3 -12 0.1116
0 10 0 0.1116
3 8 7 0.1116
7 5 5 0.1116
7 5 -5 0.1116
3 8 -7 0.1116
0 -10 0 0.1116
-3 -8 -7 0.1116
-7 -5 -5 0.1116
-7 -5 5 0.1116
-3 -8 7 0.1116

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.223
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0023 -0.0054 14.9975 -0.8149 -1.0709 -0.7708
6.9937 -4.9989 4.9965 -0.2936 0.5183 -1.4503
3.9942 -2.9940 -11.9997 0.6233 1.3715 -0.0684
-3.9978 3.0027 -11.9964 0.6806 0.3420 1.3018
-6.9922 4.9953 5.0019 -0.2497 -1.2322 0.9364
-0.0023 0.0054 -14.9975 0.8149 1.0709 0.7708
-6.9937 4.9989 -4.9965 0.2936 -0.5183 1.4503
-3.9942 2.9940 11.9997 -0.6233 -1.3715 0.0684
3.9978 -3.0027 11.9964 -0.6806 -0.3420 -1.3018
6.9922 -4.9953 -5.0019 0.2497 1.2322 -0.9364
8.9908 0.0025 0.0020 0.6989 0.4684 -1.3902
3.9940 3.0049 -11.9946 1.3019 0.7584 0.0660
-2.9982 8.0002 -6.9927 1.0521 -0.4738 1.0024
-2.9961 7.9952 7.0050 0.2915 -1.4733 0.2829
3.9977 2.9962 12.0015 -0.0020 -0.9551 -1.1673
-8.9908 -0.0025 -0.0020 -0.6989 -0.4684 1.3902
-3.9940 -3.0049 11.9946 -1.3019 -0.7584 -0.0660
2.9982 -8.0002 6.9927 -1.0521 0.4738 -1.0024
2.9961 -7.9952 -7.0050 -0.2915 1.4733 -0.2829
-3.9977 -2.9962 -12.0015 0.0020 0.9551 1.1673
-0.0002 9.9982 0.0085 1.1310 -1.0218 0.2241
2.9978 7.9969 7.0063 0.7575 -1.1611 -0.6439
6.9935 4.9993 5.0050 0.8374 -0.5035 -1.2262
6.9920 5.0029 -4.9934 1.3807 0.2104 -0.7123
2.9957 8.0019 -6.9914 1.5181 -0.1615 0.0755
0.0002 -9.9982 -0.0085 -1.1310 1.0218 -0.2241
-2.9978 -7.9969 -7.0063 -0.7575 1.1611 0.6439
-6.9935 -4.9993 -5.0050 -0.8374 0.5035 1.2262
-6.9920 -5.0029 4.9934 -1.3807 -0.2104 0.7123
-2.9957 -8.0019 6.9914 -1.5181 0.1615 -0.0755

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.997
_diffrn_reflns_theta_min         5.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0777139000
_diffrn_orient_matrix_UB_12      0.1131677000
_diffrn_orient_matrix_UB_13      -0.0543089000
_diffrn_orient_matrix_UB_21      0.0521454000
_diffrn_orient_matrix_UB_22      -0.1021368000
_diffrn_orient_matrix_UB_23      -0.0714508000
_diffrn_orient_matrix_UB_31      -0.1546236000
_diffrn_orient_matrix_UB_32      0.0224497000
_diffrn_orient_matrix_UB_33      -0.0513651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                2479
_reflns_number_total             2516
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.222(8)
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.048
_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)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.778(8)
 0.222(8)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64192(5) 0.73744(7) 0.70228(3) 0.0126(2) Uani 1 1 d . . . . .
K1 K 0.81262(9) 0.22857(11) 0.93460(5) 0.0225(2) Uani 1 1 d . . . . .
O1 O 0.3976(3) 0.7451(4) 0.7932(2) 0.0324(8) Uani 1 1 d . . . . .
N7 N 0.4966(3) 0.7444(4) 0.7556(2) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.5457(4) 0.5079(5) 0.5551(3) 0.0292(9) Uani 1 1 d . . . . .
N6 N 0.7488(5) 0.4679(5) 0.8199(3) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.5954(4) 1.0053(4) 0.5658(2) 0.0270(9) Uani 1 1 d . . . . .
N1 N 0.4685(3) 0.2482(5) 0.4375(2) 0.0265(8) Uani 1 1 d . . . . .
H1A H 0.5271 0.1696 0.4370 0.032 Uiso 1 1 calc R . . . .
H1B H 0.5026 0.3252 0.4707 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5799(4) 0.5917(5) 0.6107(3) 0.0185(8) Uani 1 1 d . . . . .
C5 C 0.8123(4) 0.7222(5) 0.6407(3) 0.0225(9) Uani 1 1 d . . . . .
C4 C 0.6089(5) 0.9084(5) 0.6191(3) 0.0193(8) Uani 1 1 d . . . . .
C7 C 0.7079(4) 0.5663(5) 0.7755(3) 0.0197(8) Uani 1 1 d . . . . .
N5 N 0.7889(5) 0.9603(6) 0.8324(3) 0.0398(12) Uani 1 1 d . . . . .
C6 C 0.7335(5) 0.8801(5) 0.7834(3) 0.0231(9) Uani 1 1 d . . . . .
N4 N 0.9118(4) 0.7136(6) 0.6032(3) 0.0388(11) Uani 1 1 d . . . . .
C2 C 0.4481(6) 0.3048(9) 0.3452(4) 0.0520(17) Uani 1 1 d . . . . .
H2A H 0.4180 0.2197 0.3081 0.078 Uiso 1 1 calc GR . . . .
H2B H 0.5309 0.3450 0.3221 0.078 Uiso 1 1 calc GR . . . .
H2C H 0.3821 0.3866 0.3452 0.078 Uiso 1 1 calc GR . . . .
C1 C 0.3428(6) 0.1939(7) 0.4785(4) 0.0442(13) Uani 1 1 d . . . . .
H1C H 0.3096 0.1048 0.4459 0.066 Uiso 1 1 calc GR . . . .
H1D H 0.2778 0.2768 0.4765 0.066 Uiso 1 1 calc GR . . . .
H1E H 0.3588 0.1646 0.5398 0.066 Uiso 1 1 calc GR . . . .


_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 N7 1.657(3) . ?
Fe1 C3 1.947(4) . ?
Fe1 C5 1.939(4) . ?
Fe1 C4 1.941(4) . ?
Fe1 C7 1.937(4) . ?
Fe1 C6 1.944(4) . ?
K1 N2 3.205(4) 2_665 ?
K1 N6 2.737(4) . ?
K1 N3 2.939(4) 2_665 ?
K1 C3 3.223(4) 2_665 ?
K1 C5 3.341(4) 2_665 ?
K1 C4 3.088(4) 2_665 ?
K1 N5 2.758(4) 1_545 ?
K1 N4 2.815(4) 3_746 ?
K1 N4 3.404(5) 2_665 ?
O1 N7 1.137(5) . ?
N2 K1 3.205(4) 2_664 ?
N2 C3 1.146(6) . ?
N6 C7 1.144(6) . ?
N3 K1 2.940(4) 2_664 ?
N3 C4 1.153(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.472(6) . ?
N1 C1 1.471(6) . ?
C3 K1 3.222(4) 2_664 ?
C5 K1 3.341(4) 2_664 ?
C5 N4 1.145(6) . ?
C4 K1 3.088(4) 2_664 ?
N5 K1 2.758(4) 1_565 ?
N5 C6 1.143(6) . ?
N4 K1 2.815(4) 3_756 ?
N4 K1 3.404(5) 2_664 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 C3 94.58(17) . . ?
N7 Fe1 C5 178.17(18) . . ?
N7 Fe1 C4 97.48(17) . . ?
N7 Fe1 C7 93.18(17) . . ?
N7 Fe1 C6 95.29(18) . . ?
C5 Fe1 C3 84.58(17) . . ?
C5 Fe1 C4 84.13(18) . . ?
C5 Fe1 C6 85.54(18) . . ?
C4 Fe1 C3 88.71(16) . . ?
C4 Fe1 C6 90.42(18) . . ?
C7 Fe1 C3 91.29(18) . . ?
C7 Fe1 C5 85.22(17) . . ?
C7 Fe1 C4 169.30(19) . . ?
C7 Fe1 C6 87.74(19) . . ?
C6 Fe1 C3 170.12(18) . . ?
N2 K1 C3 20.53(11) 2_665 2_665 ?
N2 K1 C5 64.05(10) 2_665 2_665 ?
N2 K1 N4 77.10(11) 2_665 2_665 ?
N6 K1 N2 86.02(12) . 2_665 ?
N6 K1 N3 173.58(13) . 2_665 ?
N6 K1 C3 103.40(12) . 2_665 ?
N6 K1 C5 113.16(13) . 2_665 ?
N6 K1 C4 153.77(12) . 2_665 ?
N6 K1 N5 104.65(14) . 1_545 ?
N6 K1 N4 101.48(13) . 2_665 ?
N6 K1 N4 97.89(15) . 3_746 ?
N3 K1 N2 87.96(11) 2_665 2_665 ?
N3 K1 C3 71.13(11) 2_665 2_665 ?
N3 K1 C5 65.85(11) 2_665 2_665 ?
N3 K1 C4 21.89(11) 2_665 2_665 ?
N3 K1 N4 79.28(11) 2_665 2_665 ?
C3 K1 C5 46.90(11) 2_665 2_665 ?
C3 K1 N4 63.29(10) 2_665 2_665 ?
C5 K1 N4 19.51(11) 2_665 2_665 ?
C4 K1 N2 69.76(11) 2_665 2_665 ?
C4 K1 C3 50.97(11) 2_665 2_665 ?
C4 K1 C5 47.49(11) 2_665 2_665 ?
C4 K1 N4 64.25(11) 2_665 2_665 ?
N5 K1 N2 158.19(14) 1_545 2_665 ?
N5 K1 N3 80.33(13) 1_545 2_665 ?
N5 K1 C3 150.76(14) 1_545 2_665 ?
N5 K1 C5 125.42(13) 1_545 2_665 ?
N5 K1 C4 101.54(13) 1_545 2_665 ?
N5 K1 N4 86.34(15) 1_545 3_746 ?
N5 K1 N4 118.09(14) 1_545 2_665 ?
N4 K1 N2 73.21(13) 3_746 2_665 ?
N4 K1 N3 78.22(13) 3_746 2_665 ?
N4 K1 C3 81.83(12) 3_746 2_665 ?
N4 K1 C5 123.72(12) 3_746 2_665 ?
N4 K1 C4 84.95(13) 3_746 2_665 ?
N4 K1 N4 143.07(9) 3_746 2_665 ?
O1 N7 Fe1 178.1(3) . . ?
C3 N2 K1 80.6(3) . 2_664 ?
C7 N6 K1 172.4(4) . . ?
C4 N3 K1 86.3(3) . 2_664 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
C1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
C1 N1 C2 111.9(4) . . ?
Fe1 C3 K1 99.26(15) . 2_664 ?
N2 C3 Fe1 178.1(4) . . ?
N2 C3 K1 78.9(3) . 2_664 ?
Fe1 C5 K1 95.63(15) . 2_664 ?
N4 C5 Fe1 178.9(4) . . ?
N4 C5 K1 83.3(3) . 2_664 ?
Fe1 C4 K1 103.97(16) . 2_664 ?
N3 C4 Fe1 175.4(4) . . ?
N3 C4 K1 71.8(3) . 2_664 ?
N6 C7 Fe1 178.3(4) . . ?
C6 N5 K1 152.9(4) . 1_565 ?
N5 C6 Fe1 178.0(5) . . ?
K1 N4 K1 119.43(14) 3_756 2_664 ?
C5 N4 K1 161.1(4) . 3_756 ?
C5 N4 K1 77.2(3) . 2_664 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 2.867
_oxdiff_exptl_absorpt_empirical_full_min 0.641
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.778(8)
2 0.222(8)

####################################################################### 
# 
# 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_1_260k
_database_code_depnum_ccdc_archive 'CCDC 1986821'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1350(2)
_cell_length_b                   8.51340(10)
_cell_length_c                   14.9364(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1288.76(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      73.8320
_cell_measurement_theta_min      5.2390
_shelx_estimated_absorpt_T_max   0.193
_shelx_estimated_absorpt_T_min   0.120
_exptl_absorpt_coefficient_mu    12.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
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    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.014
_diffrn_reflns_theta_min         5.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0777273000
_diffrn_orient_matrix_UB_12      -0.1111526000
_diffrn_orient_matrix_UB_13      -0.0547071000
_diffrn_orient_matrix_UB_21      -0.0509444000
_diffrn_orient_matrix_UB_22      0.1013326000
_diffrn_orient_matrix_UB_23      -0.0712163000
_diffrn_orient_matrix_UB_31      0.1551560000
_diffrn_orient_matrix_UB_32      -0.0223180000
_diffrn_orient_matrix_UB_33      -0.0507705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2494
_reflns_number_total             2559
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.86
_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 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.227(9)
_refine_ls_extinction_coef       0.0054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.041
_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)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.773(9)
 0.227(9)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64165(6) 0.73938(8) 0.70086(3) 0.0115(2) Uani 1 1 d . . . . .
K1 K 0.81881(10) 0.23349(12) 0.93199(5) 0.0243(3) Uani 1 1 d . . . . .
O1 O 0.4003(4) 0.7448(5) 0.7913(2) 0.0355(9) Uani 1 1 d . . . . .
N7 N 0.4986(4) 0.7449(4) 0.7537(2) 0.0164(7) Uani 1 1 d . . . . .
N2 N 0.5508(5) 0.5058(5) 0.5552(3) 0.0326(11) Uani 1 1 d . . . . .
N6 N 0.7503(6) 0.4732(6) 0.8193(3) 0.0361(12) Uani 1 1 d . . . . .
N3 N 0.5912(5) 1.0037(5) 0.5637(3) 0.0317(11) Uani 1 1 d . . . . .
N1 N 0.4662(4) 0.2469(5) 0.4404(3) 0.0297(9) Uani 1 1 d . . . . .
H1A H 0.5218 0.1661 0.4435 0.036 Uiso 1 1 calc R . . . .
H1B H 0.5010 0.3260 0.4715 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5830(5) 0.5906(5) 0.6106(3) 0.0184(10) Uani 1 1 d . . . . .
C5 C 0.8103(5) 0.7257(6) 0.6404(3) 0.0253(10) Uani 1 1 d . . . . .
C4 C 0.6063(5) 0.9080(5) 0.6167(3) 0.0207(10) Uani 1 1 d . . . . .
C7 C 0.7091(5) 0.5710(6) 0.7748(3) 0.0201(9) Uani 1 1 d . . . . .
N5 N 0.7804(7) 0.9696(7) 0.8288(3) 0.0531(19) Uani 1 1 d . . . . .
C6 C 0.7288(5) 0.8864(6) 0.7809(3) 0.0256(11) Uani 1 1 d . . . . .
N4 N 0.9089(5) 0.7192(8) 0.6038(4) 0.0490(15) Uani 1 1 d . . . . .
C2 C 0.4512(8) 0.2946(12) 0.3469(4) 0.069(3) Uani 1 1 d . . . . .
H2A H 0.4329 0.2038 0.3108 0.104 Uiso 1 1 calc GR . . . .
H2B H 0.5313 0.3432 0.3266 0.104 Uiso 1 1 calc GR . . . .
H2C H 0.3796 0.3679 0.3419 0.104 Uiso 1 1 calc GR . . . .
C1 C 0.3405(8) 0.2020(9) 0.4807(5) 0.0574(19) Uani 1 1 d . . . . .
H1C H 0.3056 0.1122 0.4499 0.086 Uiso 1 1 calc GR . . . .
H1D H 0.2795 0.2879 0.4760 0.086 Uiso 1 1 calc GR . . . .
H1E H 0.3538 0.1765 0.5426 0.086 Uiso 1 1 calc GR . . . .


_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 N7 1.652(4) . ?
Fe1 C3 1.943(5) . ?
Fe1 C5 1.937(5) . ?
Fe1 C4 1.942(5) . ?
Fe1 C7 1.934(5) . ?
Fe1 C6 1.943(5) . ?
K1 N2 3.171(5) 2_665 ?
K1 N6 2.735(5) . ?
K1 N3 2.963(4) 2_665 ?
K1 C3 3.217(4) 2_665 ?
K1 C5 3.394(4) 2_665 ?
K1 C4 3.104(4) 2_665 ?
K1 N5 2.752(5) 1_545 ?
K1 N4 2.813(5) 3_746 ?
O1 N7 1.143(5) . ?
N2 K1 3.171(5) 2_664 ?
N2 C3 1.146(6) . ?
N6 C7 1.144(7) . ?
N3 K1 2.963(4) 2_664 ?
N3 C4 1.146(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.463(7) . ?
N1 C1 1.459(8) . ?
C3 K1 3.217(4) 2_664 ?
C5 K1 3.394(4) 2_664 ?
C5 N4 1.140(7) . ?
C4 K1 3.104(4) 2_664 ?
N5 K1 2.752(5) 1_565 ?
N5 C6 1.134(7) . ?
N4 K1 2.813(5) 3_756 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 C3 94.66(19) . . ?
N7 Fe1 C5 178.1(2) . . ?
N7 Fe1 C4 97.27(19) . . ?
N7 Fe1 C7 93.35(19) . . ?
N7 Fe1 C6 95.0(2) . . ?
C3 Fe1 C6 170.3(2) . . ?
C5 Fe1 C3 84.7(2) . . ?
C5 Fe1 C4 84.5(2) . . ?
C5 Fe1 C6 85.7(2) . . ?
C4 Fe1 C3 88.63(18) . . ?
C4 Fe1 C6 90.3(2) . . ?
C7 Fe1 C3 91.2(2) . . ?
C7 Fe1 C5 84.8(2) . . ?
C7 Fe1 C4 169.4(2) . . ?
C7 Fe1 C6 88.0(2) . . ?
N2 K1 C3 20.65(11) 2_665 2_665 ?
N2 K1 C5 63.71(12) 2_665 2_665 ?
N6 K1 N2 86.59(15) . 2_665 ?
N6 K1 N3 174.42(15) . 2_665 ?
N6 K1 C3 103.97(14) . 2_665 ?
N6 K1 C5 112.96(15) . 2_665 ?
N6 K1 C4 153.96(14) . 2_665 ?
N6 K1 N5 103.22(17) . 1_545 ?
N6 K1 N4 99.44(19) . 3_746 ?
N3 K1 N2 87.91(12) 2_665 2_665 ?
N3 K1 C3 70.82(11) 2_665 2_665 ?
N3 K1 C5 65.14(12) 2_665 2_665 ?
N3 K1 C4 21.61(12) 2_665 2_665 ?
C3 K1 C5 46.47(12) 2_665 2_665 ?
C4 K1 N2 69.77(12) 2_665 2_665 ?
C4 K1 C3 50.81(12) 2_665 2_665 ?
C4 K1 C5 47.09(13) 2_665 2_665 ?
N5 K1 N2 162.78(18) 1_545 2_665 ?
N5 K1 N3 81.90(16) 1_545 2_665 ?
N5 K1 C3 152.64(17) 1_545 2_665 ?
N5 K1 C5 122.85(15) 1_545 2_665 ?
N5 K1 C4 102.44(16) 1_545 2_665 ?
N5 K1 N4 89.8(2) 1_545 3_746 ?
N4 K1 N2 74.45(16) 3_746 2_665 ?
N4 K1 N3 78.17(16) 3_746 2_665 ?
N4 K1 C3 82.79(15) 3_746 2_665 ?
N4 K1 C5 123.86(14) 3_746 2_665 ?
N4 K1 C4 84.99(16) 3_746 2_665 ?
O1 N7 Fe1 178.2(4) . . ?
C3 N2 K1 81.9(3) . 2_664 ?
C7 N6 K1 173.2(5) . . ?
C4 N3 K1 86.2(3) . 2_664 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
C1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
C1 N1 C2 112.0(5) . . ?
Fe1 C3 K1 100.22(17) . 2_664 ?
N2 C3 Fe1 177.6(4) . . ?
N2 C3 K1 77.4(3) . 2_664 ?
Fe1 C5 K1 94.67(16) . 2_664 ?
N4 C5 Fe1 179.0(5) . . ?
N4 C5 K1 84.5(4) . 2_664 ?
Fe1 C4 K1 104.09(17) . 2_664 ?
N3 C4 Fe1 175.9(4) . . ?
N3 C4 K1 72.2(3) . 2_664 ?
N6 C7 Fe1 178.8(5) . . ?
C6 N5 K1 158.1(6) . 1_565 ?
N5 C6 Fe1 178.5(6) . . ?
C5 N4 K1 161.6(5) . 3_756 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 4.107
_oxdiff_exptl_absorpt_empirical_full_min 0.606
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.773(9)
2 0.227(9)

####################################################################### 
# 
# 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_1_345k
_database_code_depnum_ccdc_archive 'CCDC 1986825'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C20 Fe4 K4 N24 O4), 0.5(C4 H16 N2)'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.3809(8)
_cell_length_b                   8.4936(7)
_cell_length_c                   14.9835(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1321.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2260
_cell_measurement_temperature    344.98(10)
_cell_measurement_theta_max      73.8820
_cell_measurement_theta_min      5.1610
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    11.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
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    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4017
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.067
_diffrn_reflns_theta_min         5.183
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      344.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00   0.00  101
  2  ω    -88.00  -7.00   1.00    1.00    --  -41.14 125.00-150.00   81
  3  ω     35.00 131.00   1.00    4.00    --  107.79 -45.00  60.00   96
  4  ω     44.00 118.00   1.00    4.00    --  107.79-125.00 -90.00   74
  5  ω     35.00 109.00   1.00    4.00    --  107.79-125.00 120.00   74
  6  ω     21.00 141.00   1.00    4.00    --  107.79   0.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1064543000
_diffrn_orient_matrix_UB_12      0.0324094000
_diffrn_orient_matrix_UB_13      0.0693406000
_diffrn_orient_matrix_UB_21      -0.1032009000
_diffrn_orient_matrix_UB_22      0.0167474000
_diffrn_orient_matrix_UB_23      0.0734524000
_diffrn_orient_matrix_UB_31      0.0094363000
_diffrn_orient_matrix_UB_32      -0.1772634000
_diffrn_orient_matrix_UB_33      0.0195787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1296
_reflns_number_total             1398
_reflns_odcompleteness_completeness 97.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.90
_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 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1398
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.110
_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)+(0.1393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: H1a(0.5) H1b(0.5) C2(0.5) H2a(0.5) H2b(0.5) H2c(0.5) C1(0.5)
 H1c(0.5) H1d(0.5) H1e(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
4.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C1(H1c,H1d,H1e)
;
_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
Fe1 Fe 0.64128(6) 0.7500 0.44863(4) 0.0247(4) Uani 1 2 d S T P . .
K1 K 0.82910(14) 0.2500 0.67721(8) 0.0429(4) Uani 1 2 d S T P . .
N5 N 0.5010(4) 0.7500 0.5008(3) 0.0329(9) Uani 1 2 d S T P . .
O1 O 0.4054(5) 0.7500 0.5380(3) 0.0570(12) Uani 1 2 d S T P . .
N2 N 0.5700(5) 0.5012(5) 0.3069(2) 0.0543(10) Uani 1 1 d . . . . .
C3 C 0.5943(4) 0.5898(4) 0.3609(2) 0.0352(8) Uani 1 1 d . . . . .
N4 N 0.7591(5) 0.4974(6) 0.5697(3) 0.0706(13) Uani 1 1 d . . . . .
C4 C 0.8077(6) 0.7500 0.3894(4) 0.0460(13) Uani 1 2 d S T P . .
C5 C 0.7155(4) 0.5893(5) 0.5247(3) 0.0400(9) Uani 1 1 d . . . . .
N3 N 0.9030(7) 0.7500 0.3539(6) 0.088(3) Uani 1 2 d S T P . .
N1 N 0.4625(5) 0.2500 0.1950(4) 0.0516(13) Uani 1 2 d S TU P . .
H1A H 0.4955 0.3328 0.2233 0.062 Uiso 0.5 1 calc R . . A -1
H1B H 0.5144 0.1684 0.2044 0.062 Uiso 0.5 1 calc R . . A -1
C2 C 0.3349(13) 0.2146(18) 0.2324(10) 0.081(5) Uani 0.5 1 d . U . B -1
H2A H 0.2762 0.2982 0.2178 0.122 Uiso 0.5 1 calc GR . . B -1
H2B H 0.3414 0.2051 0.2961 0.122 Uiso 0.5 1 calc GR . . B -1
H2C H 0.3037 0.1175 0.2078 0.122 Uiso 0.5 1 calc GR . . B -1
C1 C 0.4581(13) 0.283(2) 0.1006(7) 0.079(5) Uani 0.5 1 d . U . B -1
H1C H 0.4339 0.3908 0.0915 0.118 Uiso 0.5 1 calc GR . . B -1
H1D H 0.3960 0.2152 0.0726 0.118 Uiso 0.5 1 calc GR . . B -1
H1E H 0.5415 0.2646 0.0749 0.118 Uiso 0.5 1 calc GR . . 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
Fe1 N5 1.653(5) . ?
Fe1 C3 1.954(4) . ?
Fe1 C3 1.954(4) 7_575 ?
Fe1 C4 1.942(6) . ?
Fe1 C5 1.938(4) 7_575 ?
Fe1 C5 1.938(4) . ?
K1 N2 3.056(4) 8_756 ?
K1 N2 3.056(4) 2_665 ?
K1 C3 3.172(3) 2_665 ?
K1 C3 3.172(3) 8_756 ?
K1 N4 2.746(4) 7_565 ?
K1 N4 2.746(4) . ?
K1 C4 3.482(6) 2_665 ?
K1 N3 2.819(7) 5_766 ?
N5 O1 1.138(6) . ?
N2 K1 3.056(4) 2_664 ?
N2 C3 1.133(5) . ?
C3 K1 3.172(3) 2_664 ?
N4 C5 1.126(6) . ?
C4 K1 3.482(6) 2_664 ?
C4 N3 1.124(10) . ?
N3 K1 2.819(7) 5_766 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.469(13) . ?
N1 C1 1.442(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 C3 95.66(16) . . ?
N5 Fe1 C3 95.66(15) . 7_575 ?
N5 Fe1 C4 178.9(2) . . ?
N5 Fe1 C5 94.12(16) . . ?
N5 Fe1 C5 94.12(16) . 7_575 ?
C3 Fe1 C3 88.3(2) 7_575 . ?
C4 Fe1 C3 85.10(17) . 7_575 ?
C4 Fe1 C3 85.10(17) . . ?
C5 Fe1 C3 170.21(17) 7_575 . ?
C5 Fe1 C3 90.26(17) . . ?
C5 Fe1 C3 90.26(17) 7_575 7_575 ?
C5 Fe1 C3 170.22(17) . 7_575 ?
C5 Fe1 C4 85.14(18) 7_575 . ?
C5 Fe1 C4 85.14(18) . . ?
C5 Fe1 C5 89.5(2) 7_575 . ?
N2 K1 N2 87.48(15) 2_665 8_756 ?
N2 K1 C3 20.86(9) 2_665 2_665 ?
N2 K1 C3 70.04(9) 8_756 2_665 ?
N2 K1 C3 70.04(9) 2_665 8_756 ?
N2 K1 C3 20.86(9) 8_756 8_756 ?
N2 K1 C4 63.83(10) 2_665 2_665 ?
N2 K1 C4 63.83(10) 8_756 2_665 ?
C3 K1 C3 50.80(14) 2_665 8_756 ?
C3 K1 C4 46.36(11) 2_665 2_665 ?
C3 K1 C4 46.36(11) 8_756 2_665 ?
N4 K1 N2 86.25(14) . 2_665 ?
N4 K1 N2 173.21(15) . 8_756 ?
N4 K1 N2 86.25(14) 7_565 8_756 ?
N4 K1 N2 173.21(15) 7_565 2_665 ?
N4 K1 C3 104.30(13) 7_565 8_756 ?
N4 K1 C3 104.30(13) . 2_665 ?
N4 K1 C3 154.65(13) . 8_756 ?
N4 K1 C3 154.65(13) 7_565 2_665 ?
N4 K1 N4 99.9(2) 7_565 . ?
N4 K1 C4 115.31(13) 7_565 2_665 ?
N4 K1 C4 115.31(13) . 2_665 ?
N4 K1 N3 99.46(17) . 5_766 ?
N4 K1 N3 99.46(17) 7_565 5_766 ?
N3 K1 N2 76.53(16) 5_766 2_665 ?
N3 K1 N2 76.53(16) 5_766 8_756 ?
N3 K1 C3 84.03(18) 5_766 2_665 ?
N3 K1 C3 84.03(18) 5_766 8_756 ?
N3 K1 C4 123.6(2) 5_766 2_665 ?
O1 N5 Fe1 179.0(5) . . ?
C3 N2 K1 85.3(3) . 2_664 ?
Fe1 C3 K1 102.86(13) . 2_664 ?
N2 C3 Fe1 176.6(3) . . ?
N2 C3 K1 73.8(3) . 2_664 ?
C5 N4 K1 171.1(5) . . ?
Fe1 C4 K1 93.1(2) . 2_664 ?
N3 C4 Fe1 178.9(7) . . ?
N3 C4 K1 85.8(6) . 2_664 ?
N4 C5 Fe1 179.1(5) . . ?
C4 N3 K1 161.2(8) . 5_766 ?
H1A N1 H1B 107.8 . . ?
C2 N1 H1A 109.1 . . ?
C2 N1 H1B 109.1 . . ?
C1 N1 H1A 109.1 . . ?
C1 N1 H1B 109.1 . . ?
C1 N1 C2 112.7(8) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 4.052
_oxdiff_exptl_absorpt_empirical_full_min 0.431
####################################################################### 
# 
# 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_1_220k
_database_code_depnum_ccdc_archive 'CCDC 1986819'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C7H8FeKN7O
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.04020(10)
_cell_length_b                   8.51970(10)
_cell_length_c                   14.9130(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1275.65(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    220.01(10)
_cell_measurement_theta_max      73.9980
_cell_measurement_theta_min      5.1810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.401
_exptl_absorpt_correction_T_max  0.229
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.568
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 15 0.1161
7 -5 5 0.1161
4 -3 -12 0.1161
-4 3 -12 0.1161
-7 5 5 0.1161
0 0 -15 0.1161
-7 5 -5 0.1161
-4 3 12 0.1161
4 -3 12 0.1161
7 -5 -5 0.1161
9 0 0 0.1161
4 3 -12 0.1161
-3 8 -7 0.1161
-3 8 7 0.1161
4 3 12 0.1161
-9 0 0 0.1161
-4 -3 12 0.1161
3 -8 7 0.1161
3 -8 -7 0.1161
-4 -3 -12 0.1161
0 10 0 0.1161
3 8 7 0.1161
7 5 5 0.1161
7 5 -5 0.1161
3 8 -7 0.1161
0 -10 0 0.1161
-3 -8 -7 0.1161
-7 -5 -5 0.1161
-7 -5 5 0.1161
-3 -8 7 0.1161

_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.232
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0016 -0.0077 14.9964 -0.8140 -1.0688 -0.7714
6.9923 -5.0020 4.9934 -0.2888 0.5177 -1.4498
3.9940 -2.9935 -12.0004 0.6251 1.3690 -0.0677
-3.9966 3.0058 -11.9939 0.6772 0.3410 1.3019
-6.9912 4.9968 5.0043 -0.2539 -1.2303 0.9356
-0.0016 0.0077 -14.9964 0.8140 1.0688 0.7714
-6.9923 5.0020 -4.9934 0.2888 -0.5177 1.4498
-3.9940 2.9935 12.0004 -0.6251 -1.3690 0.0677
3.9966 -3.0058 11.9939 -0.6772 -0.3410 -1.3019
6.9912 -4.9968 -5.0043 0.2539 1.2303 -0.9356
8.9892 0.0000 -0.0017 0.7011 0.4689 -1.3893
3.9938 3.0058 -11.9954 1.3004 0.7579 0.0669
-2.9974 8.0027 -6.9911 1.0465 -0.4724 1.0025
-2.9960 7.9955 7.0055 0.2868 -1.4699 0.2826
3.9963 2.9935 11.9989 -0.0020 -0.9522 -1.1673
-8.9892 -0.0000 0.0017 -0.7011 -0.4689 1.3893
-3.9938 -3.0058 11.9954 -1.3004 -0.7579 -0.0669
2.9974 -8.0027 6.9911 -1.0465 0.4724 -1.0025
2.9960 -7.9955 -7.0055 -0.2868 1.4699 -0.2826
-3.9963 -2.9935 -11.9989 0.0020 0.9522 1.1673
-0.0004 9.9989 0.0083 1.1254 -1.0186 0.2243
2.9968 7.9955 7.0044 0.7542 -1.1573 -0.6436
6.9919 4.9969 5.0017 0.8367 -0.5008 -1.2255
6.9909 5.0020 -4.9960 1.3793 0.2117 -0.7113
2.9954 8.0027 -6.9922 1.5139 -0.1598 0.0763
0.0004 -9.9989 -0.0083 -1.1254 1.0186 -0.2243
-2.9968 -7.9955 -7.0044 -0.7542 1.1573 0.6436
-6.9919 -4.9969 -5.0017 -0.8367 0.5008 1.2255
-6.9909 -5.0020 4.9960 -1.3793 -0.2117 0.7113
-2.9954 -8.0027 6.9922 -1.5139 0.1598 -0.0763

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.846
_diffrn_reflns_theta_min         5.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  ω      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  ω     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  ω     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  ω     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  ω    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  ω     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  ω   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0779807000
_diffrn_orient_matrix_UB_12      0.1126052000
_diffrn_orient_matrix_UB_13      -0.0542293000
_diffrn_orient_matrix_UB_21      0.0521524000
_diffrn_orient_matrix_UB_22      -0.1018063000
_diffrn_orient_matrix_UB_23      -0.0713261000
_diffrn_orient_matrix_UB_31      -0.1545611000
_diffrn_orient_matrix_UB_32      0.0224714000
_diffrn_orient_matrix_UB_33      -0.0514089000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2488
_reflns_number_total             2530
_reflns_odcompleteness_completeness 99.93
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.228(8)
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.028
_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)+(0.0708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.772(8)
 0.228(8)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64187(5) 0.73791(7) 0.70184(3) 0.0151(2) Uani 1 1 d . . . . .
K1 K 0.81449(9) 0.22995(11) 0.93385(5) 0.0260(2) Uani 1 1 d . . . . .
O1 O 0.3984(3) 0.7449(4) 0.7925(2) 0.0363(8) Uani 1 1 d . . . . .
N7 N 0.4974(3) 0.7446(4) 0.7550(2) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.5476(5) 0.5075(5) 0.5549(3) 0.0323(9) Uani 1 1 d . . . . .
N6 N 0.7490(5) 0.4690(5) 0.8197(3) 0.0350(10) Uani 1 1 d . . . . .
N3 N 0.5947(5) 1.0047(5) 0.5654(3) 0.0310(9) Uani 1 1 d . . . . .
N1 N 0.4680(4) 0.2475(5) 0.4384(2) 0.0300(8) Uani 1 1 d . . . . .
H1A H 0.5255 0.1679 0.4386 0.036 Uiso 1 1 calc R . . . .
H1B H 0.5027 0.3248 0.4710 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5807(4) 0.5913(5) 0.6107(3) 0.0211(9) Uani 1 1 d . . . . .
C5 C 0.8115(4) 0.7230(5) 0.6406(3) 0.0265(9) Uani 1 1 d . . . . .
C4 C 0.6083(5) 0.9084(5) 0.6185(3) 0.0226(9) Uani 1 1 d . . . . .
C7 C 0.7083(4) 0.5676(5) 0.7752(3) 0.0225(9) Uani 1 1 d . . . . .
N5 N 0.7870(5) 0.9627(6) 0.8314(3) 0.0470(14) Uani 1 1 d . . . . .
C6 C 0.7323(5) 0.8816(5) 0.7829(3) 0.0269(10) Uani 1 1 d . . . . .
N4 N 0.9111(5) 0.7148(7) 0.6033(3) 0.0450(12) Uani 1 1 d . . . . .
C2 C 0.4491(6) 0.3022(10) 0.3457(4) 0.060(2) Uani 1 1 d . . . . .
H2A H 0.4217 0.2158 0.3087 0.090 Uiso 1 1 calc GR . . . .
H2B H 0.5313 0.3443 0.3234 0.090 Uiso 1 1 calc GR . . . .
H2C H 0.3818 0.3823 0.3445 0.090 Uiso 1 1 calc GR . . . .
C1 C 0.3422(7) 0.1963(8) 0.4793(4) 0.0515(15) Uani 1 1 d . . . . .
H1C H 0.3089 0.1062 0.4478 0.077 Uiso 1 1 calc GR . . . .
H1D H 0.2782 0.2798 0.4759 0.077 Uiso 1 1 calc GR . . . .
H1E H 0.3574 0.1694 0.5410 0.077 Uiso 1 1 calc GR . . . .


_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 N7 1.653(3) . ?
Fe1 C3 1.945(4) . ?
Fe1 C5 1.936(5) . ?
Fe1 C4 1.942(4) . ?
Fe1 C7 1.936(5) . ?
Fe1 C6 1.945(4) . ?
K1 N2 3.190(4) 2_665 ?
K1 N6 2.735(4) . ?
K1 N3 2.946(4) 2_665 ?
K1 C3 3.222(4) 2_665 ?
K1 C5 3.357(4) 2_665 ?
K1 C4 3.093(4) 2_665 ?
K1 N5 2.756(5) 1_545 ?
K1 N4 2.813(5) 3_746 ?
K1 N4 3.426(5) 2_665 ?
O1 N7 1.141(5) . ?
N2 K1 3.190(4) 2_664 ?
N2 C3 1.146(6) . ?
N6 C7 1.146(6) . ?
N3 K1 2.946(4) 2_664 ?
N3 C4 1.148(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.471(7) . ?
N1 C1 1.469(7) . ?
C3 K1 3.222(4) 2_664 ?
C5 K1 3.357(4) 2_664 ?
C5 N4 1.148(7) . ?
C4 K1 3.093(4) 2_664 ?
N5 K1 2.756(5) 1_565 ?
N5 C6 1.142(6) . ?
N4 K1 2.813(5) 3_756 ?
N4 K1 3.426(5) 2_664 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 C3 94.60(18) . . ?
N7 Fe1 C5 178.16(19) . . ?
N7 Fe1 C4 97.41(18) . . ?
N7 Fe1 C7 93.26(18) . . ?
N7 Fe1 C6 95.16(19) . . ?
C5 Fe1 C3 84.62(18) . . ?
C5 Fe1 C4 84.25(19) . . ?
C5 Fe1 C6 85.62(19) . . ?
C4 Fe1 C3 88.74(17) . . ?
C4 Fe1 C6 90.47(19) . . ?
C7 Fe1 C3 91.28(18) . . ?
C7 Fe1 C5 85.10(18) . . ?
C7 Fe1 C4 169.3(2) . . ?
C7 Fe1 C6 87.70(19) . . ?
C6 Fe1 C3 170.23(19) . . ?
N2 K1 C3 20.58(11) 2_665 2_665 ?
N2 K1 C5 63.90(11) 2_665 2_665 ?
N2 K1 N4 76.90(11) 2_665 2_665 ?
N6 K1 N2 86.24(13) . 2_665 ?
N6 K1 N3 173.98(14) . 2_665 ?
N6 K1 C3 103.65(13) . 2_665 ?
N6 K1 C5 113.10(13) . 2_665 ?
N6 K1 C4 153.90(13) . 2_665 ?
N6 K1 N5 104.24(15) . 1_545 ?
N6 K1 N4 101.40(14) . 2_665 ?
N6 K1 N4 98.47(16) . 3_746 ?
N3 K1 N2 87.98(11) 2_665 2_665 ?
N3 K1 C3 71.01(11) 2_665 2_665 ?
N3 K1 C5 65.53(11) 2_665 2_665 ?
N3 K1 C4 21.74(11) 2_665 2_665 ?
N3 K1 N4 78.87(12) 2_665 2_665 ?
C3 K1 C5 46.74(11) 2_665 2_665 ?
C3 K1 N4 63.08(11) 2_665 2_665 ?
C5 K1 N4 19.45(11) 2_665 2_665 ?
C4 K1 N2 69.81(11) 2_665 2_665 ?
C4 K1 C3 50.93(12) 2_665 2_665 ?
C4 K1 C5 47.34(12) 2_665 2_665 ?
C4 K1 N4 64.01(12) 2_665 2_665 ?
N5 K1 N2 159.46(15) 1_545 2_665 ?
N5 K1 N3 80.77(14) 1_545 2_665 ?
N5 K1 C3 151.29(15) 1_545 2_665 ?
N5 K1 C5 124.76(13) 1_545 2_665 ?
N5 K1 C4 101.76(14) 1_545 2_665 ?
N5 K1 N4 87.20(17) 1_545 3_746 ?
N5 K1 N4 117.14(15) 1_545 2_665 ?
N4 K1 N2 73.65(14) 3_746 2_665 ?
N4 K1 N3 78.27(14) 3_746 2_665 ?
N4 K1 C3 82.13(13) 3_746 2_665 ?
N4 K1 C5 123.72(13) 3_746 2_665 ?
N4 K1 C4 84.95(14) 3_746 2_665 ?
N4 K1 N4 143.04(10) 3_746 2_665 ?
O1 N7 Fe1 178.0(4) . . ?
C3 N2 K1 81.3(3) . 2_664 ?
C7 N6 K1 172.9(4) . . ?
C4 N3 K1 86.4(3) . 2_664 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.2 . . ?
C2 N1 H1B 109.2 . . ?
C1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.2 . . ?
C1 N1 C2 112.0(4) . . ?
Fe1 C3 K1 99.52(15) . 2_664 ?
N2 C3 Fe1 177.6(4) . . ?
N2 C3 K1 78.2(3) . 2_664 ?
Fe1 C5 K1 95.39(15) . 2_664 ?
N4 C5 Fe1 179.0(4) . . ?
N4 C5 K1 83.7(3) . 2_664 ?
Fe1 C4 K1 103.98(16) . 2_664 ?
N3 C4 Fe1 175.4(4) . . ?
N3 C4 K1 71.9(3) . 2_664 ?
N6 C7 Fe1 178.6(4) . . ?
C6 N5 K1 154.2(5) . 1_565 ?
N5 C6 Fe1 178.3(5) . . ?
K1 N4 K1 119.75(14) 3_756 2_664 ?
C5 N4 K1 161.2(4) . 3_756 ?
C5 N4 K1 76.9(3) . 2_664 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 1.968
_oxdiff_exptl_absorpt_empirical_full_min 0.638
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.772(8)
2 0.228(8)

####################################################################### 
# 
# 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_1_365k
_database_code_depnum_ccdc_archive 'CCDC 1986826'
loop_
_audit_author_name
_audit_author_address
'Wei-Jian Xu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C20 Fe4 K4 N24 O4), 0.5(C4 H16 N2)'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.3982(8)
_cell_length_b                   8.5036(7)
_cell_length_c                   15.0131(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1327.49(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    364.98(10)
_cell_measurement_theta_max      74.1180
_cell_measurement_theta_min      5.1510
_shelx_estimated_absorpt_T_max   0.199
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    11.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3384
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.463
_diffrn_reflns_theta_max         67.463
_diffrn_reflns_theta_min         5.174
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      364.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00   0.00  101
  2  ω    -88.00  -7.00   1.00    1.00    --  -41.14 125.00-150.00   81
  3  ω     35.00 131.00   1.00    4.00    --  107.79 -45.00  60.00   96
  4  ω     44.00 118.00   1.00    4.00    --  107.79-125.00 -90.00   74
  5  ω     35.00 109.00   1.00    4.00    --  107.79-125.00 120.00   74
  6  ω     21.00 141.00   1.00    4.00    --  107.79   0.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1045366000
_diffrn_orient_matrix_UB_12      0.0226703000
_diffrn_orient_matrix_UB_13      0.0717640000
_diffrn_orient_matrix_UB_21      -0.1049815000
_diffrn_orient_matrix_UB_22      0.0122139000
_diffrn_orient_matrix_UB_23      0.0720733000
_diffrn_orient_matrix_UB_31      0.0061628000
_diffrn_orient_matrix_UB_32      -0.1791806000
_diffrn_orient_matrix_UB_33      0.0137232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1127
_reflns_number_total             1272
_reflns_odcompleteness_completeness 95.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.38
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.115
_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)+(0.1218P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1(0.5)
 H1C(0.5) H1D(0.5) H1E(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_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
Fe1 Fe 0.64219(7) 0.7500 0.44832(5) 0.0302(4) Uani 1 2 d S T P . .
K1 K 0.82939(16) 0.2500 0.67668(10) 0.0503(5) Uani 1 2 d S T P . .
N5 N 0.5025(5) 0.7500 0.5007(3) 0.0388(11) Uani 1 2 d S T P . .
O1 O 0.4070(5) 0.7500 0.5377(4) 0.0649(15) Uani 1 2 d S T P . .
N2 N 0.5705(5) 0.5019(5) 0.3069(3) 0.0617(12) Uani 1 1 d . . . . .
C3 C 0.5952(4) 0.5912(5) 0.3610(3) 0.0420(10) Uani 1 1 d . . . . .
N4 N 0.7584(6) 0.4969(7) 0.5697(3) 0.0782(16) Uani 1 1 d . . . . .
C4 C 0.8081(7) 0.7500 0.3898(5) 0.0497(15) Uani 1 2 d S T P . .
C5 C 0.7165(5) 0.5892(6) 0.5245(3) 0.0474(11) Uani 1 1 d . . . . .
N3 N 0.9040(8) 0.7500 0.3536(7) 0.098(3) Uani 1 2 d S T P . .
N1 N 0.4616(6) 0.2500 0.1955(5) 0.0599(16) Uani 1 2 d S TU P . .
H1A H 0.4948 0.3313 0.2250 0.072 Uiso 0.5 1 calc R . . A -1
H1B H 0.5136 0.1681 0.2039 0.072 Uiso 0.5 1 calc R . . A -1
C2 C 0.3368(14) 0.2134(18) 0.2330(11) 0.090(5) Uani 0.5 1 d . U . B -1
H2A H 0.2770 0.2953 0.2180 0.136 Uiso 0.5 1 calc GR . . B -1
H2B H 0.3438 0.2055 0.2966 0.136 Uiso 0.5 1 calc GR . . B -1
H2C H 0.3068 0.1152 0.2093 0.136 Uiso 0.5 1 calc GR . . B -1
C1 C 0.4589(14) 0.2872(18) 0.1019(8) 0.084(5) Uani 0.5 1 d . U . B -1
H1C H 0.4165 0.3863 0.0932 0.126 Uiso 0.5 1 calc GR . . B -1
H1D H 0.4131 0.2065 0.0703 0.126 Uiso 0.5 1 calc GR . . B -1
H1E H 0.5453 0.2936 0.0796 0.126 Uiso 0.5 1 calc GR . . 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
Fe1 N5 1.652(5) . ?
Fe1 C3 1.944(4) 7_575 ?
Fe1 C3 1.944(4) . ?
Fe1 C4 1.936(7) . ?
Fe1 C5 1.943(4) . ?
Fe1 C5 1.943(4) 7_575 ?
K1 N2 3.059(5) 8_756 ?
K1 N2 3.059(5) 2_665 ?
K1 C3 3.178(4) 2_665 ?
K1 C3 3.178(4) 8_756 ?
K1 N4 2.744(5) 7_565 ?
K1 N4 2.744(5) . ?
K1 C4 3.505(7) 2_665 ?
K1 N3 2.809(8) 5_766 ?
N5 O1 1.137(7) . ?
N2 K1 3.059(5) 2_664 ?
N2 C3 1.142(6) . ?
C3 K1 3.178(4) 2_664 ?
N4 C5 1.126(7) . ?
C4 K1 3.505(7) 2_664 ?
C4 N3 1.136(11) . ?
N3 K1 2.809(8) 5_766 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.449(15) . ?
N1 C1 1.442(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 C3 95.75(18) . 7_575 ?
N5 Fe1 C3 95.75(19) . . ?
N5 Fe1 C4 178.5(3) . . ?
N5 Fe1 C5 93.98(19) . 7_575 ?
N5 Fe1 C5 93.98(19) . . ?
C3 Fe1 C3 88.0(3) . 7_575 ?
C4 Fe1 C3 85.3(2) . . ?
C4 Fe1 C3 85.3(2) . 7_575 ?
C4 Fe1 C5 85.0(2) . . ?
C4 Fe1 C5 85.0(2) . 7_575 ?
C5 Fe1 C3 90.4(2) . . ?
C5 Fe1 C3 170.2(2) 7_575 . ?
C5 Fe1 C3 170.2(2) . 7_575 ?
C5 Fe1 C3 90.4(2) 7_575 7_575 ?
C5 Fe1 C5 89.5(3) . 7_575 ?
N2 K1 N2 87.20(18) 2_665 8_756 ?
N2 K1 C3 69.65(11) 8_756 2_665 ?
N2 K1 C3 20.98(11) 2_665 2_665 ?
N2 K1 C3 20.98(11) 8_756 8_756 ?
N2 K1 C3 69.65(11) 2_665 8_756 ?
N2 K1 C4 63.59(11) 2_665 2_665 ?
N2 K1 C4 63.59(11) 8_756 2_665 ?
C3 K1 C3 50.28(15) 2_665 8_756 ?
C3 K1 C4 46.00(12) 8_756 2_665 ?
C3 K1 C4 46.00(12) 2_665 2_665 ?
N4 K1 N2 86.44(16) . 2_665 ?
N4 K1 N2 86.44(16) 7_565 8_756 ?
N4 K1 N2 173.29(16) . 8_756 ?
N4 K1 N2 173.28(16) 7_565 2_665 ?
N4 K1 C3 104.53(15) 7_565 8_756 ?
N4 K1 C3 104.53(15) . 2_665 ?
N4 K1 C3 154.29(15) . 8_756 ?
N4 K1 C3 154.29(15) 7_565 2_665 ?
N4 K1 N4 99.8(3) 7_565 . ?
N4 K1 C4 115.12(14) 7_565 2_665 ?
N4 K1 C4 115.12(14) . 2_665 ?
N4 K1 N3 99.8(2) . 5_766 ?
N4 K1 N3 99.8(2) 7_565 5_766 ?
N3 K1 N2 76.56(18) 5_766 2_665 ?
N3 K1 N2 76.56(18) 5_766 8_756 ?
N3 K1 C3 84.1(2) 5_766 2_665 ?
N3 K1 C3 84.1(2) 5_766 8_756 ?
N3 K1 C4 123.4(2) 5_766 2_665 ?
O1 N5 Fe1 179.2(6) . . ?
C3 N2 K1 85.4(3) . 2_664 ?
Fe1 C3 K1 103.31(15) . 2_664 ?
N2 C3 Fe1 176.9(4) . . ?
N2 C3 K1 73.7(3) . 2_664 ?
C5 N4 K1 172.1(5) . . ?
Fe1 C4 K1 92.9(2) . 2_664 ?
N3 C4 Fe1 178.4(8) . . ?
N3 C4 K1 85.5(7) . 2_664 ?
N4 C5 Fe1 178.9(5) . . ?
C4 N3 K1 160.7(9) . 5_766 ?
H1A N1 H1B 107.6 . . ?
C2 N1 H1A 108.7 . . ?
C2 N1 H1B 108.7 . . ?
C1 N1 H1A 108.7 . . ?
C1 N1 H1B 108.7 . . ?
C1 N1 C2 114.1(9) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?

_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 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.338
