data_pg189
_audit_creation_date               2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C19 H19 Fe N O'
_chemical_formula_sum              'C19 H19 Fe N O'
_chemical_formula_weight           333.20
_chemical_melting_point            ?
_chemical_oxdiff_formula           FeC19H19NO
_chemical_oxdiff_usercomment       'WBuch MIK03F1 kryst. z CH2Cl2/heksan'
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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_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'
 '-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                     19.3669(2)
_cell_length_b                     7.51090(10)
_cell_length_c                     20.7273(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3015.05(7)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      29413
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        32.5760
_cell_measurement_theta_min        3.9810
_shelx_estimated_absorpt_T_max     0.892
_shelx_estimated_absorpt_T_min     0.647
_exptl_absorpt_coefficient_mu      1.001
_exptl_absorpt_correction_T_max    0.891
_exptl_absorpt_correction_T_min    0.698
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.468
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1392
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 1 0.0585
 0 0 -1 0.0585
 -5 -2 0 0.2044
 5 2 0 0.2044
 5 -4 -1 0.1655
 -5 1 0 0.1790
 1 0 0 0.1919
 0 5 1 0.2505
 -1 0 0 0.1850

_exptl_crystal_size_max            0.477
_exptl_crystal_size_mid            0.377
_exptl_crystal_size_min            0.117
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
 0.0000 0.0000 1.0000 0.0341 -0.0033 -0.0003
 -0.0000 -0.0000 -1.0000 -0.0341 0.0033 0.0003
 -5.0000 -2.0000 -0.0000 -0.0019 0.0010 -0.2631
 5.0000 2.0000 0.0000 0.0019 -0.0010 0.2631
 5.0000 -4.0000 -1.0000 0.0025 0.3964 -0.1423
 -5.0000 1.0000 -0.0000 -0.0193 -0.1961 -0.0603
 1.0000 0.0000 0.0000 0.0027 0.0261 0.0256
 0.0000 5.0000 1.0000 0.0052 -0.3317 0.3378
 -1.0000 -0.0000 -0.0000 -0.0027 -0.0261 -0.0256

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0372
_diffrn_reflns_av_unetI/netI       0.0156
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.968
_diffrn_reflns_limit_h_max         29
_diffrn_reflns_limit_h_min         -28
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              85694
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.968
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.845
_diffrn_reflns_theta_min           3.433
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3347
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -109.00  70.00   0.50   20.00    --  -19.65   0.00  30.00  358
  2  ω   -109.00 -38.00   0.50   20.00    --  -19.65-179.00-150.00  142
  3  ω     60.00 110.00   0.50   20.00    --   19.96 179.00  90.00  100
  4  ω     60.00 110.00   0.50   20.00    --   19.96 179.00 150.00  100
  5  ω    -96.00   7.00   0.50   20.00    --  -19.65 -38.00 -60.00  206
  6  ω    -81.00  -6.00   0.50   20.00    --  -19.65 133.00  27.00  150
  7  ω    -96.00   7.00   0.50   20.00    --  -19.65 -38.00-150.00  206
  8  ω     60.00 110.00   0.50   20.00    --   19.96 179.00 -90.00  100
  9  ω    -14.00  39.00   0.50   20.00    --   19.96  77.00-120.00  106
 10  ω    -14.00  39.00   0.50   20.00    --   19.96  77.00 150.00  106
 11  ω    -18.00  54.00   0.50   20.00    --   19.96 -77.00-180.00  144
 12  ω    -14.00  39.00   0.50   20.00    --   19.96  77.00  90.00  106
 13  ω     28.00  81.00   0.50   20.00    --   19.96-133.00 -39.00  106
 14  ω    -14.00   8.00   0.50   20.00    --   19.96  77.00   0.00   44
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0026990000
_diffrn_orient_matrix_UB_12        -0.0057778000
_diffrn_orient_matrix_UB_13        0.0340607000
_diffrn_orient_matrix_UB_21        0.0260806000
_diffrn_orient_matrix_UB_22        -0.0656871000
_diffrn_orient_matrix_UB_23        -0.0032656000
_diffrn_orient_matrix_UB_31        0.0255720000
_diffrn_orient_matrix_UB_32        0.0676081000
_diffrn_orient_matrix_UB_33        -0.0002743000
_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'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4323
_reflns_number_total               5438
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.333
_refine_diff_density_min           -0.270
_refine_diff_density_rms           0.050
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       200
_refine_ls_number_reflns           5438
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0481
_refine_ls_R_factor_gt             0.0341
_refine_ls_restrained_S_all        1.031
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0411P)²+0.9092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0818
_refine_ls_wR_factor_ref           0.0897
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.44488(2) 0.62951(2) 0.61623(2) 0.03050(6) Uani 1 1 d . . . . .
 O1 O 0.34554(7) 0.5460(2) 0.27591(6) 0.0641(3) Uani 1 1 d . . . . .
 N1 N 0.32873(6) 0.82829(16) 0.52636(6) 0.0405(3) Uani 1 1 d . . . . .
 C1 C 0.44889(6) 0.86588(15) 0.57127(7) 0.0337(2) Uani 1 1 d . . . . .
 C2 C 0.47598(8) 0.88102(17) 0.63549(8) 0.0407(3) Uani 1 1 d . . . . .
 H2 H 0.459043 0.955152 0.667754 0.049 Uiso 1 1 calc R U . . .
 C3 C 0.53306(8) 0.7635(2) 0.64134(7) 0.0435(3) Uani 1 1 d . . . . .
 H3 H 0.559669 0.746606 0.678185 0.052 Uiso 1 1 calc R U . . .
 C4 C 0.54248(7) 0.6764(2) 0.58138(7) 0.0410(3) Uani 1 1 d . . . . .
 H4 H 0.576272 0.592310 0.572028 0.049 Uiso 1 1 calc R U . . .
 C5 C 0.49118(6) 0.74008(18) 0.53789(6) 0.0351(2) Uani 1 1 d . . . . .
 H5 H 0.486076 0.705643 0.495057 0.042 Uiso 1 1 calc R U . . .
 C6 C 0.38265(7) 0.95120(17) 0.54833(8) 0.0412(3) Uani 1 1 d . . . . .
 H6A H 0.364033 1.022420 0.583283 0.049 Uiso 1 1 calc R U . . .
 H6B H 0.393614 1.031579 0.513165 0.049 Uiso 1 1 calc R U . . .
 C7 C 0.29691(7) 0.7265(2) 0.57891(8) 0.0438(3) Uani 1 1 d . . . . .
 H7A H 0.256206 0.667197 0.562132 0.053 Uiso 1 1 calc R U . . .
 H7B H 0.281626 0.809596 0.611780 0.053 Uiso 1 1 calc R U . . .
 C8 C 0.34230(7) 0.58885(19) 0.61048(7) 0.0375(3) Uani 1 1 d . . . . .
 C9 C 0.37829(7) 0.44494(17) 0.58008(7) 0.0392(3) Uani 1 1 d . . . . .
 H9 H 0.373529 0.409808 0.537288 0.047 Uiso 1 1 calc R U . . .
 C10 C 0.42263(10) 0.36480(19) 0.62660(9) 0.0506(4) Uani 1 1 d . . . . .
 H10 H 0.452320 0.269546 0.619368 0.061 Uiso 1 1 calc R U . . .
 C11 C 0.41349(10) 0.4560(2) 0.68586(8) 0.0559(4) Uani 1 1 d . . . . .
 H11 H 0.436062 0.430366 0.724361 0.067 Uiso 1 1 calc R U . . .
 C12 C 0.36424(9) 0.5923(2) 0.67650(7) 0.0480(3) Uani 1 1 d . . . . .
 H12 H 0.348670 0.671107 0.707911 0.058 Uiso 1 1 calc R U . . .
 C13 C 0.33324(6) 0.75294(17) 0.46439(7) 0.0371(3) Uani 1 1 d . . . . .
 C14 C 0.37811(7) 0.8208(2) 0.41709(8) 0.0444(3) Uani 1 1 d . . . . .
 H14 H 0.407253 0.914878 0.427558 0.053 Uiso 1 1 calc R U . . .
 C15 C 0.37997(8) 0.7511(2) 0.35541(8) 0.0493(4) Uani 1 1 d . . . . .
 H15 H 0.410113 0.799406 0.325178 0.059 Uiso 1 1 calc R U . . .
 C16 C 0.33765(8) 0.6105(2) 0.33788(7) 0.0451(3) Uani 1 1 d . . . . .
 C17 C 0.29238(8) 0.5428(2) 0.38317(7) 0.0459(3) Uani 1 1 d . . . . .
 H17 H 0.262852 0.450132 0.372019 0.055 Uiso 1 1 calc R U . . .
 C18 C 0.29071(7) 0.61207(19) 0.44513(8) 0.0428(3) Uani 1 1 d . . . . .
 H18 H 0.260250 0.563194 0.474955 0.051 Uiso 1 1 calc R U . . .
 C19 C 0.30123(11) 0.4079(3) 0.25575(11) 0.0766(6) Uani 1 1 d . . . . .
 H19A H 0.311353 0.377307 0.211788 0.115 Uiso 1 1 calc R U . . .
 H19B H 0.254143 0.446890 0.258980 0.115 Uiso 1 1 calc R U . . .
 H19C H 0.308001 0.305547 0.282741 0.115 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 C1 2.0065(12) . ?
 Fe1 C2 2.0225(13) . ?
 Fe1 C3 2.0494(14) . ?
 Fe1 C4 2.0539(14) . ?
 Fe1 C5 2.0322(13) . ?
 Fe1 C8 2.0136(13) . ?
 Fe1 C9 2.0363(13) . ?
 Fe1 C10 2.0457(14) . ?
 Fe1 C11 2.0377(15) . ?
 Fe1 C12 2.0195(15) . ?
 O1 C16 1.381(2) . ?
 O1 C19 1.409(2) . ?
 N1 C6 1.4663(17) . ?
 N1 C7 1.4664(19) . ?
 N1 C13 1.4064(19) . ?
 C1 C2 1.435(2) . ?
 C1 C5 1.4291(18) . ?
 C1 C6 1.5108(18) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.420(2) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.416(2) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.4241(19) . ?
 C5 H5 0.9300 . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.507(2) . ?
 C8 C9 1.432(2) . ?
 C8 C12 1.433(2) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.425(2) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.417(3) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.413(3) . ?
 C12 H12 0.9300 . ?
 C13 C14 1.4059(19) . ?
 C13 C18 1.3989(18) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.382(2) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.385(2) . ?
 C16 C17 1.381(2) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.386(2) . ?
 C18 H18 0.9300 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 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
 C1 Fe1 C2 41.74(6) . . ?
 C1 Fe1 C3 69.59(6) . . ?
 C1 Fe1 C4 69.47(6) . . ?
 C1 Fe1 C5 41.44(5) . . ?
 C1 Fe1 C8 98.33(5) . . ?
 C1 Fe1 C9 117.13(6) . . ?
 C1 Fe1 C10 156.47(6) . . ?
 C1 Fe1 C11 155.03(7) . . ?
 C1 Fe1 C12 116.08(6) . . ?
 C2 Fe1 C3 40.81(6) . . ?
 C2 Fe1 C4 68.60(6) . . ?
 C2 Fe1 C5 69.19(6) . . ?
 C2 Fe1 C9 153.78(6) . . ?
 C2 Fe1 C10 161.75(7) . . ?
 C2 Fe1 C11 123.13(7) . . ?
 C3 Fe1 C4 40.38(6) . . ?
 C5 Fe1 C3 68.57(6) . . ?
 C5 Fe1 C4 40.79(5) . . ?
 C5 Fe1 C9 105.29(6) . . ?
 C5 Fe1 C10 125.04(7) . . ?
 C5 Fe1 C11 163.54(7) . . ?
 C8 Fe1 C2 116.56(6) . . ?
 C8 Fe1 C3 155.74(6) . . ?
 C8 Fe1 C4 155.95(6) . . ?
 C8 Fe1 C5 116.75(5) . . ?
 C8 Fe1 C9 41.41(6) . . ?
 C8 Fe1 C10 69.57(7) . . ?
 C8 Fe1 C11 69.54(7) . . ?
 C8 Fe1 C12 41.63(6) . . ?
 C9 Fe1 C3 162.85(6) . . ?
 C9 Fe1 C4 124.77(6) . . ?
 C9 Fe1 C10 40.85(6) . . ?
 C9 Fe1 C11 68.66(7) . . ?
 C10 Fe1 C3 128.76(7) . . ?
 C10 Fe1 C4 113.42(7) . . ?
 C11 Fe1 C3 112.51(7) . . ?
 C11 Fe1 C4 129.30(7) . . ?
 C11 Fe1 C10 40.62(7) . . ?
 C12 Fe1 C2 103.73(7) . . ?
 C12 Fe1 C3 123.73(6) . . ?
 C12 Fe1 C4 162.37(7) . . ?
 C12 Fe1 C5 153.13(6) . . ?
 C12 Fe1 C9 69.12(6) . . ?
 C12 Fe1 C10 68.75(7) . . ?
 C12 Fe1 C11 40.76(7) . . ?
 C16 O1 C19 117.81(14) . . ?
 C6 N1 C7 113.38(12) . . ?
 C13 N1 C6 119.52(12) . . ?
 C13 N1 C7 119.65(12) . . ?
 C2 C1 Fe1 69.73(7) . . ?
 C2 C1 C6 124.65(13) . . ?
 C5 C1 Fe1 70.24(7) . . ?
 C5 C1 C2 106.97(11) . . ?
 C5 C1 C6 127.94(13) . . ?
 C6 C1 Fe1 119.25(8) . . ?
 Fe1 C2 H2 126.6 . . ?
 C1 C2 Fe1 68.53(7) . . ?
 C1 C2 H2 125.8 . . ?
 C3 C2 Fe1 70.61(8) . . ?
 C3 C2 C1 108.33(13) . . ?
 C3 C2 H2 125.8 . . ?
 Fe1 C3 H3 127.1 . . ?
 C2 C3 Fe1 68.58(8) . . ?
 C2 C3 H3 125.9 . . ?
 C4 C3 Fe1 69.98(8) . . ?
 C4 C3 C2 108.21(13) . . ?
 C4 C3 H3 125.9 . . ?
 Fe1 C4 H4 127.2 . . ?
 C3 C4 Fe1 69.64(8) . . ?
 C3 C4 H4 126.0 . . ?
 C3 C4 C5 108.09(13) . . ?
 C5 C4 Fe1 68.79(7) . . ?
 C5 C4 H4 126.0 . . ?
 Fe1 C5 H5 127.0 . . ?
 C1 C5 Fe1 68.32(7) . . ?
 C1 C5 H5 125.8 . . ?
 C4 C5 Fe1 70.42(8) . . ?
 C4 C5 C1 108.39(12) . . ?
 C4 C5 H5 125.8 . . ?
 N1 C6 C1 115.81(10) . . ?
 N1 C6 H6A 108.3 . . ?
 N1 C6 H6B 108.3 . . ?
 C1 C6 H6A 108.3 . . ?
 C1 C6 H6B 108.3 . . ?
 H6A C6 H6B 107.4 . . ?
 N1 C7 H7A 108.3 . . ?
 N1 C7 H7B 108.3 . . ?
 N1 C7 C8 115.79(11) . . ?
 H7A C7 H7B 107.4 . . ?
 C8 C7 H7A 108.3 . . ?
 C8 C7 H7B 108.3 . . ?
 C7 C8 Fe1 119.82(9) . . ?
 C9 C8 Fe1 70.14(8) . . ?
 C9 C8 C7 127.66(13) . . ?
 C9 C8 C12 106.83(13) . . ?
 C12 C8 Fe1 69.41(8) . . ?
 C12 C8 C7 125.10(14) . . ?
 Fe1 C9 H9 127.4 . . ?
 C8 C9 Fe1 68.44(7) . . ?
 C8 C9 H9 125.8 . . ?
 C10 C9 Fe1 69.93(8) . . ?
 C10 C9 C8 108.33(13) . . ?
 C10 C9 H9 125.8 . . ?
 Fe1 C10 H10 126.9 . . ?
 C9 C10 Fe1 69.22(8) . . ?
 C9 C10 H10 126.1 . . ?
 C11 C10 Fe1 69.39(9) . . ?
 C11 C10 C9 107.89(15) . . ?
 C11 C10 H10 126.1 . . ?
 Fe1 C11 H11 126.8 . . ?
 C10 C11 Fe1 69.99(9) . . ?
 C10 C11 H11 125.8 . . ?
 C12 C11 Fe1 68.93(8) . . ?
 C12 C11 C10 108.39(15) . . ?
 C12 C11 H11 125.8 . . ?
 Fe1 C12 H12 126.6 . . ?
 C8 C12 Fe1 68.96(8) . . ?
 C8 C12 H12 125.7 . . ?
 C11 C12 Fe1 70.31(9) . . ?
 C11 C12 C8 108.54(14) . . ?
 C11 C12 H12 125.7 . . ?
 C14 C13 N1 121.97(12) . . ?
 C18 C13 N1 121.90(12) . . ?
 C18 C13 C14 116.05(14) . . ?
 C13 C14 H14 119.2 . . ?
 C15 C14 C13 121.60(13) . . ?
 C15 C14 H14 119.2 . . ?
 C14 C15 H15 119.5 . . ?
 C14 C15 C16 121.06(14) . . ?
 C16 C15 H15 119.5 . . ?
 O1 C16 C15 116.48(14) . . ?
 O1 C16 C17 124.96(14) . . ?
 C17 C16 C15 118.55(15) . . ?
 C16 C17 H17 119.8 . . ?
 C16 C17 C18 120.41(14) . . ?
 C18 C17 H17 119.8 . . ?
 C13 C18 H18 118.8 . . ?
 C17 C18 C13 122.31(13) . . ?
 C17 C18 H18 118.8 . . ?
 O1 C19 H19A 109.5 . . ?
 O1 C19 H19B 109.5 . . ?
 O1 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 C1 C2 C3 59.59(10) . . . . ?
 Fe1 C1 C5 C4 -59.19(9) . . . . ?
 Fe1 C1 C6 N1 -33.75(18) . . . . ?
 Fe1 C2 C3 C4 58.93(10) . . . . ?
 Fe1 C3 C4 C5 58.18(10) . . . . ?
 Fe1 C4 C5 C1 57.89(9) . . . . ?
 Fe1 C8 C9 C10 58.70(10) . . . . ?
 Fe1 C8 C12 C11 -59.36(11) . . . . ?
 Fe1 C9 C10 C11 58.79(11) . . . . ?
 Fe1 C10 C11 C12 58.38(11) . . . . ?
 Fe1 C11 C12 C8 58.52(10) . . . . ?
 O1 C16 C17 C18 176.99(15) . . . . ?
 N1 C7 C8 Fe1 31.50(17) . . . . ?
 N1 C7 C8 C9 -55.51(19) . . . . ?
 N1 C7 C8 C12 116.18(15) . . . . ?
 N1 C13 C14 C15 -177.01(13) . . . . ?
 N1 C13 C18 C17 176.72(13) . . . . ?
 C1 C2 C3 Fe1 -58.31(9) . . . . ?
 C1 C2 C3 C4 0.62(16) . . . . ?
 C2 C1 C5 Fe1 60.37(9) . . . . ?
 C2 C1 C5 C4 1.18(14) . . . . ?
 C2 C1 C6 N1 -118.26(15) . . . . ?
 C2 C3 C4 Fe1 -58.06(10) . . . . ?
 C2 C3 C4 C5 0.12(16) . . . . ?
 C3 C4 C5 Fe1 -58.71(10) . . . . ?
 C3 C4 C5 C1 -0.81(15) . . . . ?
 C5 C1 C2 Fe1 -60.70(8) . . . . ?
 C5 C1 C2 C3 -1.10(15) . . . . ?
 C5 C1 C6 N1 53.12(19) . . . . ?
 C6 N1 C7 C8 -69.39(16) . . . . ?
 C6 N1 C13 C14 -15.06(18) . . . . ?
 C6 N1 C13 C18 168.39(12) . . . . ?
 C6 C1 C2 Fe1 112.20(12) . . . . ?
 C6 C1 C2 C3 171.80(12) . . . . ?
 C6 C1 C5 Fe1 -112.23(12) . . . . ?
 C6 C1 C5 C4 -171.42(12) . . . . ?
 C7 N1 C6 C1 70.88(16) . . . . ?
 C7 N1 C13 C14 -162.96(12) . . . . ?
 C7 N1 C13 C18 20.50(18) . . . . ?
 C7 C8 C9 Fe1 112.90(13) . . . . ?
 C7 C8 C9 C10 171.60(13) . . . . ?
 C7 C8 C12 Fe1 -112.66(13) . . . . ?
 C7 C8 C12 C11 -172.02(13) . . . . ?
 C8 C9 C10 Fe1 -57.78(9) . . . . ?
 C8 C9 C10 C11 1.01(17) . . . . ?
 C9 C8 C12 Fe1 60.48(9) . . . . ?
 C9 C8 C12 C11 1.12(16) . . . . ?
 C9 C10 C11 Fe1 -58.69(11) . . . . ?
 C9 C10 C11 C12 -0.31(19) . . . . ?
 C10 C11 C12 Fe1 -59.04(12) . . . . ?
 C10 C11 C12 C8 -0.51(18) . . . . ?
 C12 C8 C9 Fe1 -60.00(9) . . . . ?
 C12 C8 C9 C10 -1.31(15) . . . . ?
 C13 N1 C6 C1 -78.91(16) . . . . ?
 C13 N1 C7 C8 80.35(16) . . . . ?
 C13 C14 C15 C16 -0.3(2) . . . . ?
 C14 C13 C18 C17 0.0(2) . . . . ?
 C14 C15 C16 O1 -177.41(15) . . . . ?
 C14 C15 C16 C17 1.1(2) . . . . ?
 C15 C16 C17 C18 -1.4(2) . . . . ?
 C16 C17 C18 C13 0.9(2) . . . . ?
 C18 C13 C14 C15 -0.3(2) . . . . ?
 C19 O1 C16 C15 -177.39(17) . . . . ?
 C19 O1 C16 C17 4.2(3) . . . . ?

_olex2_date_sample_data_collection  2022-12-22
_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  1.096
_oxdiff_exptl_absorpt_empirical_full_min  0.923
