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

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

data_201104-ljb035-nainh2fecox
_database_code_depnum_ccdc_archive 'CCDC 2164134'
loop_
_audit_author_name
_audit_author_address
'Zhiyin Xiao'
;Jiaxing University
China
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhiyin.xiao@zjxu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 Fe N O3'
_chemical_formula_sum            'C22 H15 Fe N O3'
_chemical_formula_weight         397.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C, H, O, N, Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.427(2)
_cell_length_b                   7.6710(5)
_cell_length_c                   21.6488(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.203(9)
_cell_angle_gamma                90
_cell_volume                     3771.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.2030
_cell_measurement_theta_min      3.8570
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51978
_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            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8767
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         2.949
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  21.00   1.00    7.50    --  -15.89 -99.00 150.00   29
  2  ω    -51.00  33.00   1.00    7.50    --   16.20 -57.00-150.00   84
  3  ω     36.00  82.00   1.00    7.50    --   16.20  57.00-180.00   46
  4  ω     16.00  80.00   1.00    7.50    --   16.20  38.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019053000
_diffrn_orient_matrix_UB_12      -0.0056052000
_diffrn_orient_matrix_UB_13      -0.0332047000
_diffrn_orient_matrix_UB_21      0.0310767000
_diffrn_orient_matrix_UB_22      0.0066203000
_diffrn_orient_matrix_UB_23      0.0060614000
_diffrn_orient_matrix_UB_31      0.0023556000
_diffrn_orient_matrix_UB_32      -0.0919805000
_diffrn_orient_matrix_UB_33      0.0024441000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2875
_reflns_number_total             4393
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.026
_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)+(0.0676P)²+0.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C2(H2), C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C8(H8), C10(H10), C20(H20), C11(H11), C14(H14), C18(H18), C19(H19),
 C16(H16), C15(H15), C7(H7), C12(H12)
;
_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 0.43781(2) 0.75628(4) 0.38804(2) 0.04042(15) Uani 1 1 d . . . . .
N1 N 0.52080(10) 0.7676(2) 0.36862(11) 0.0434(5) Uani 1 1 d . . . . .
O1 O 0.32546(11) 0.8611(4) 0.41231(13) 0.0892(8) Uani 1 1 d . . . . .
O3 O 0.40364(10) 0.4028(3) 0.34203(14) 0.0882(8) Uani 1 1 d . . . . .
O2 O 0.48770(12) 0.7055(4) 0.52559(12) 0.0820(7) Uani 1 1 d . . . . .
C22 C 0.59003(11) 0.5323(3) 0.39718(12) 0.0413(6) Uani 1 1 d . . . . .
C9 C 0.35809(11) 0.8715(3) 0.25075(13) 0.0452(6) Uani 1 1 d . . . . .
C4 C 0.41823(11) 0.8499(3) 0.29201(12) 0.0452(6) Uani 1 1 d . . . . .
H4 H 0.444867 0.799150 0.268338 0.054 Uiso 1 1 calc R U . . .
C21 C 0.55912(12) 0.4340(4) 0.34454(13) 0.0479(6) Uani 1 1 d . . . . .
H21 H 0.525350 0.480315 0.317665 0.057 Uiso 1 1 calc R U . . .
C13 C 0.57288(11) 0.7021(4) 0.41109(13) 0.0435(6) Uani 1 1 d . . . . .
C2 C 0.50209(13) 0.9300(3) 0.37633(15) 0.0529(7) Uani 1 1 d . . . . .
H2 H 0.522912 1.006337 0.410845 0.064 Uiso 1 1 calc R U . . .
C3 C 0.44734(13) 0.9751(3) 0.33633(15) 0.0527(7) Uani 1 1 d . . . . .
H3 H 0.427977 1.084855 0.342304 0.063 Uiso 1 1 calc R U . . .
C17 C 0.64224(12) 0.4578(4) 0.43716(14) 0.0530(7) Uani 1 1 d . . . . .
C8 C 0.33828(13) 0.7532(4) 0.20213(14) 0.0526(7) Uani 1 1 d . . . . .
H8 H 0.362400 0.660645 0.197190 0.063 Uiso 1 1 calc R U . . .
C10 C 0.32074(13) 1.0064(4) 0.25760(15) 0.0602(8) Uani 1 1 d . . . . .
H10 H 0.332679 1.086254 0.290586 0.072 Uiso 1 1 calc R U . . .
C5 C 0.41741(12) 0.5375(3) 0.36053(15) 0.0510(7) Uani 1 1 d . . . . .
C20 C 0.57776(15) 0.2728(4) 0.33236(17) 0.0607(8) Uani 1 1 d . . . . .
H20 H 0.556803 0.210672 0.297178 0.073 Uiso 1 1 calc R U . . .
C1 C 0.36900(14) 0.8195(4) 0.40256(15) 0.0572(7) Uani 1 1 d . . . . .
C11 C 0.26588(15) 1.0236(5) 0.21585(17) 0.0727(10) Uani 1 1 d . . . . .
H11 H 0.241507 1.115909 0.220383 0.087 Uiso 1 1 calc R U . . .
C6 C 0.46801(14) 0.7264(4) 0.47277(16) 0.0538(7) Uani 1 1 d . . . . .
C14 C 0.60708(14) 0.7928(4) 0.46129(15) 0.0584(8) Uani 1 1 d . . . . .
H14 H 0.596112 0.904928 0.469913 0.070 Uiso 1 1 calc R U . . .
C18 C 0.65899(16) 0.2901(5) 0.42304(18) 0.0679(9) Uani 1 1 d . . . . .
H18 H 0.692280 0.239757 0.449426 0.081 Uiso 1 1 calc R U . . .
C19 C 0.62828(17) 0.1993(5) 0.37231(19) 0.0743(10) Uani 1 1 d . . . . .
H19 H 0.640588 0.088489 0.363892 0.089 Uiso 1 1 calc R U . . .
C16 C 0.67532(14) 0.5577(5) 0.48836(16) 0.0684(9) Uani 1 1 d . . . . .
H16 H 0.709410 0.511117 0.514547 0.082 Uiso 1 1 calc R U . . .
C15 C 0.65819(15) 0.7193(5) 0.49973(17) 0.0728(10) Uani 1 1 d . . . . .
H15 H 0.680623 0.783037 0.533623 0.087 Uiso 1 1 calc R U . . .
C7 C 0.28326(15) 0.7695(5) 0.16057(16) 0.0654(9) Uani 1 1 d . . . . .
H7 H 0.270797 0.689023 0.127931 0.078 Uiso 1 1 calc R U . . .
C12 C 0.24738(14) 0.9045(5) 0.16775(17) 0.0716(10) Uani 1 1 d . . . . .
H12 H 0.210359 0.915690 0.140008 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.089(2) . ?
Fe1 C4 2.140(3) . ?
Fe1 C2 2.072(3) . ?
Fe1 C3 2.060(3) . ?
Fe1 C5 1.806(3) . ?
Fe1 C1 1.784(3) . ?
Fe1 C6 1.811(3) . ?
N1 C13 1.427(3) . ?
N1 C2 1.345(3) . ?
O1 C1 1.137(4) . ?
O3 C5 1.126(3) . ?
O2 C6 1.134(4) . ?
C22 C21 1.410(4) . ?
C22 C13 1.417(4) . ?
C22 C17 1.432(4) . ?
C9 C4 1.481(4) . ?
C9 C8 1.381(4) . ?
C9 C10 1.387(4) . ?
C4 H4 0.9800 . ?
C4 C3 1.410(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.358(4) . ?
C13 C14 1.371(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.403(4) . ?
C3 H3 0.9800 . ?
C17 C18 1.401(4) . ?
C17 C16 1.413(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.402(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.349(5) . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.344(5) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C12 1.366(4) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C4 77.23(9) . . ?
C2 Fe1 N1 37.70(9) . . ?
C2 Fe1 C4 69.79(11) . . ?
C3 Fe1 N1 68.07(10) . . ?
C3 Fe1 C4 39.17(10) . . ?
C3 Fe1 C2 39.71(11) . . ?
C5 Fe1 N1 98.99(11) . . ?
C5 Fe1 C4 90.87(12) . . ?
C5 Fe1 C2 134.33(13) . . ?
C5 Fe1 C3 129.30(13) . . ?
C5 Fe1 C6 102.85(13) . . ?
C1 Fe1 N1 161.83(12) . . ?
C1 Fe1 C4 95.31(12) . . ?
C1 Fe1 C2 124.21(13) . . ?
C1 Fe1 C3 95.60(14) . . ?
C1 Fe1 C5 97.65(14) . . ?
C1 Fe1 C6 90.07(14) . . ?
C6 Fe1 N1 93.30(11) . . ?
C6 Fe1 C4 164.49(12) . . ?
C6 Fe1 C2 95.18(13) . . ?
C6 Fe1 C3 125.87(12) . . ?
C13 N1 Fe1 123.13(17) . . ?
C2 N1 Fe1 70.47(16) . . ?
C2 N1 C13 120.0(2) . . ?
C21 C22 C13 123.2(2) . . ?
C21 C22 C17 117.9(3) . . ?
C13 C22 C17 118.9(2) . . ?
C8 C9 C4 118.6(2) . . ?
C8 C9 C10 118.0(3) . . ?
C10 C9 C4 123.4(3) . . ?
Fe1 C4 H4 111.3 . . ?
C9 C4 Fe1 124.68(18) . . ?
C9 C4 H4 111.3 . . ?
C3 C4 Fe1 67.35(15) . . ?
C3 C4 C9 124.3(2) . . ?
C3 C4 H4 111.3 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C13 N1 115.4(2) . . ?
C14 C13 N1 125.0(3) . . ?
C14 C13 C22 119.6(3) . . ?
Fe1 C2 H2 122.1 . . ?
N1 C2 Fe1 71.84(15) . . ?
N1 C2 H2 122.1 . . ?
N1 C2 C3 115.4(3) . . ?
C3 C2 Fe1 69.67(15) . . ?
C3 C2 H2 122.1 . . ?
Fe1 C3 H3 120.9 . . ?
C4 C3 Fe1 73.49(15) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 Fe1 70.62(15) . . ?
C2 C3 C4 117.9(2) . . ?
C2 C3 H3 120.9 . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 C16 122.7(3) . . ?
C16 C17 C22 118.7(3) . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
O3 C5 Fe1 178.2(3) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
O1 C1 Fe1 179.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
O2 C6 Fe1 178.7(3) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C8 C7 H7 120.2 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 H7 120.2 . . ?
C11 C12 H12 119.9 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C13 C22 97.3(2) . . . . ?
Fe1 N1 C13 C14 -85.0(3) . . . . ?
Fe1 N1 C2 C3 -55.9(2) . . . . ?
Fe1 C4 C3 C2 56.7(2) . . . . ?
Fe1 C2 C3 C4 -58.2(2) . . . . ?
N1 C13 C14 C15 -178.7(3) . . . . ?
N1 C2 C3 Fe1 57.1(2) . . . . ?
N1 C2 C3 C4 -1.1(4) . . . . ?
C22 C21 C20 C19 0.4(5) . . . . ?
C22 C13 C14 C15 -1.1(5) . . . . ?
C22 C17 C18 C19 1.6(5) . . . . ?
C22 C17 C16 C15 0.3(5) . . . . ?
C9 C4 C3 Fe1 117.5(3) . . . . ?
C9 C4 C3 C2 174.2(3) . . . . ?
C9 C8 C7 C12 -0.4(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C4 C9 C8 C7 -177.8(3) . . . . ?
C4 C9 C10 C11 177.4(3) . . . . ?
C21 C22 C13 N1 1.3(4) . . . . ?
C21 C22 C13 C14 -176.6(3) . . . . ?
C21 C22 C17 C18 -1.7(4) . . . . ?
C21 C22 C17 C16 177.0(3) . . . . ?
C21 C20 C19 C18 -0.6(5) . . . . ?
C13 N1 C2 Fe1 -117.7(2) . . . . ?
C13 N1 C2 C3 -173.6(2) . . . . ?
C13 C22 C21 C20 178.8(3) . . . . ?
C13 C22 C17 C18 -179.9(3) . . . . ?
C13 C22 C17 C16 -1.1(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C2 N1 C13 C22 -177.5(2) . . . . ?
C2 N1 C13 C14 0.2(4) . . . . ?
C17 C22 C21 C20 0.7(4) . . . . ?
C17 C22 C13 N1 179.3(2) . . . . ?
C17 C22 C13 C14 1.5(4) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C17 C16 C15 C14 0.1(6) . . . . ?
C8 C9 C4 Fe1 -106.1(3) . . . . ?
C8 C9 C4 C3 169.4(3) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C10 C9 C4 Fe1 75.1(3) . . . . ?
C10 C9 C4 C3 -9.5(4) . . . . ?
C10 C9 C8 C7 1.1(4) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C18 C17 C16 C15 179.0(4) . . . . ?
C16 C17 C18 C19 -177.1(3) . . . . ?

_olex2_date_sample_completion    2020-11-04
_olex2_date_sample_data_collection 2020-11-04
_olex2_date_sample_submission    2020-11-04
_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.661
_chemical_properties_physical    Light-sensitive,Photo-sensitive
