data_pg172
_audit_creation_date               2023-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c185 for OlexSys, GUI svn.r6748)
;
_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           'C32 H36 Fe N2 O2'
_chemical_formula_sum              'C32 H36 Fe N2 O2'
_chemical_formula_weight           536.48
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Fe1 C32 H36 N2 O2'
_chemical_oxdiff_usercomment       'krystalizowany z n-heksanu'
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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     8.1888(2)
_cell_length_b                     9.2298(4)
_cell_length_c                     9.9792(5)
_cell_angle_alpha                  74.069(4)
_cell_angle_beta                   84.518(3)
_cell_angle_gamma                  67.755(4)
_cell_volume                       671.26(5)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      8895
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        30.5290
_cell_measurement_theta_min        3.6510
_shelx_estimated_absorpt_T_max     0.971
_shelx_estimated_absorpt_T_min     0.787
_exptl_absorpt_coefficient_mu      0.594
_exptl_absorpt_correction_T_max    0.971
_exptl_absorpt_correction_T_min    0.837
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (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              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.327
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               284
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -5 -1 -1 0.1010
 5 1 1 0.1010
 2 -4 -5 0.1633
 2 1 1 0.0792
 2 4 5 0.1629
 1 5 -4 0.0407
 -1 -5 4 0.0087
 -2 -4 -5 0.2177

_exptl_crystal_size_max            0.423
_exptl_crystal_size_mid            0.202
_exptl_crystal_size_min            0.049
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
 -4.9919 -0.9993 -0.9966 0.0349 -0.0252 0.4439
 4.9919 0.9993 0.9966 -0.0349 0.0252 -0.4439
 1.9975 -3.9920 -4.9947 -0.1704 0.4563 -0.1792
 1.9967 0.9987 0.9979 0.0125 -0.0422 -0.1760
 1.9961 3.9930 4.9928 0.1072 -0.3665 -0.1780
 0.9999 4.9944 -3.9909 0.5403 0.1529 0.0130
 -0.9999 -4.9944 3.9909 -0.5403 -0.1529 -0.0130
 -1.9961 -3.9930 -4.9928 -0.1072 0.3665 0.1780

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0540
_diffrn_reflns_av_unetI/netI       0.0428
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.942
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -14
_diffrn_reflns_number              30443
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.942
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.984
_diffrn_reflns_theta_min           3.215
_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  0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00  39.00   1.00   45.00    --  -19.65  77.00 -30.00   92
  2  ω   -109.00  70.00   1.00   45.00    --  -19.65   0.00 150.00  179
  3  ω     60.00 110.00   1.00   45.00    --   19.96 179.00 -60.00   50
  4  ω     60.00 110.00   1.00   45.00    --   19.96 179.00   0.00   50
  5  ω    -14.00  39.00   1.00   45.00    --   19.96  77.00-180.00   53
  6  ω     60.00 110.00   1.00   45.00    --   19.96 179.00-180.00   50
  7  ω    -14.00  39.00   1.00   45.00    --   19.96  77.00  30.00   53
  8  ω    -96.00   7.00   1.00   45.00    --  -19.65 -38.00 -90.00  103
  9  ω    -96.00   7.00   1.00   45.00    --  -19.65 -38.00   0.00  103
 10  ω    -46.00  56.00   1.00   45.00    --  -19.65  38.00 -60.00  102
 11  ω    -18.00  54.00   1.00   45.00    --   19.96 -77.00 150.00   72
 12  ω    -14.00  39.00   1.00   45.00    --   19.96  77.00-150.00   53
 13  ω    -14.00  39.00   1.00   45.00    --   19.96  77.00 -60.00   53
 14  ω    -73.00   5.00   1.00   45.00    --  -19.65 118.00 -78.00   78
 15  ω    -14.00  39.00   1.00   45.00    --   19.96  77.00-120.00   53
 16  ω      1.00  62.00   1.00   45.00    --   19.96 -99.00  90.00   61
 17  ω      1.00  62.00   1.00   45.00    --   19.96 -99.00 -90.00   61
 18  ω     60.00 110.00   1.00   45.00    --   19.96 179.00-120.00   50
 19  ω      1.00  62.00   1.00   45.00    --   19.96 -99.00-150.00   61
 20  ω     -6.00  51.00   1.00   45.00    --   19.96  38.00-180.00   57
 21  ω     60.00 110.00   1.00   45.00    --   19.96 179.00  30.00   50
;
_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        -0.0158504000
_diffrn_orient_matrix_UB_12        0.0815036000
_diffrn_orient_matrix_UB_13        -0.0373639000
_diffrn_orient_matrix_UB_21        0.0224777000
_diffrn_orient_matrix_UB_22        -0.0242331000
_diffrn_orient_matrix_UB_23        -0.0630029000
_diffrn_orient_matrix_UB_31        -0.0894543000
_diffrn_orient_matrix_UB_32        0.0125712000
_diffrn_orient_matrix_UB_33        -0.0099387000
_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                  3490
_reflns_number_total               4756
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.41.123a (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           0.375
_refine_diff_density_min           -0.246
_refine_diff_density_rms           0.062
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       170
_refine_ls_number_reflns           4756
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0768
_refine_ls_R_factor_gt             0.0471
_refine_ls_restrained_S_all        1.034
_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)+(0.0528P)²+0.2019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1077
_refine_ls_wR_factor_ref           0.1226
_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:
 C11(H11), C5(H5), C12(H12), C14(H14), C15(H15), C8(H8), C3(H3), C4(H4), C2(H2)
2.c X=CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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 0.500000 0.000000 0.000000 0.03125(11) Uani 1 2 d S . P . .
 O1 O 0.07461(19) 1.12686(16) -0.38581(16) 0.0504(3) Uani 1 1 d . . . . .
 N1 N 0.49396(18) 0.46556(17) -0.28122(15) 0.0339(3) Uani 1 1 d . . . . .
 C11 C 0.2705(2) 0.6998(2) -0.20893(18) 0.0350(3) Uani 1 1 d . . . . .
 H11 H 0.261617 0.633475 -0.121858 0.042 Uiso 1 1 calc R U . . .
 C13 C 0.1790(2) 0.9659(2) -0.36769(19) 0.0357(4) Uani 1 1 d . . . . .
 C6 C 0.4632(2) 0.3599(2) -0.15048(19) 0.0377(4) Uani 1 1 d . . . . .
 H6A H 0.337361 0.393232 -0.133383 0.045 Uiso 1 1 calc R U . . .
 H6B H 0.518071 0.372155 -0.074443 0.045 Uiso 1 1 calc R U . . .
 C1 C 0.5355(2) 0.1851(2) -0.15273(18) 0.0328(3) Uani 1 1 d . . . . .
 C5 C 0.4443(2) 0.1086(2) -0.20718(18) 0.0363(4) Uani 1 1 d . . . . .
 H5 H 0.332797 0.159227 -0.248476 0.044 Uiso 1 1 calc R U . . .
 C12 C 0.1672(2) 0.8634(2) -0.24024(19) 0.0379(4) Uani 1 1 d . . . . .
 H12 H 0.088647 0.905007 -0.174313 0.046 Uiso 1 1 calc R U . . .
 C14 C 0.2934(2) 0.9022(2) -0.46620(19) 0.0404(4) Uani 1 1 d . . . . .
 H14 H 0.301987 0.969338 -0.552946 0.049 Uiso 1 1 calc R U . . .
 C15 C 0.3954(2) 0.7380(2) -0.43527(18) 0.0370(4) Uani 1 1 d . . . . .
 H15 H 0.471132 0.696597 -0.502679 0.044 Uiso 1 1 calc R U . . .
 C10 C 0.3880(2) 0.6331(2) -0.30661(17) 0.0306(3) Uani 1 1 d . . . . .
 C8 C 0.7759(3) 0.4782(3) -0.2218(3) 0.0520(5) Uani 1 1 d . . . . .
 H8 H 0.718945 0.579703 -0.204807 0.062 Uiso 1 1 calc R U . . .
 C7 C 0.6819(2) 0.4297(2) -0.31410(19) 0.0382(4) Uani 1 1 d . . . . .
 H7A H 0.692174 0.485861 -0.410244 0.046 Uiso 1 1 calc R U . . .
 H7B H 0.739905 0.314348 -0.305400 0.046 Uiso 1 1 calc R U . . .
 C3 C 0.7106(2) -0.0846(2) -0.1224(2) 0.0446(4) Uani 1 1 d . . . . .
 H3 H 0.805000 -0.183000 -0.098032 0.054 Uiso 1 1 calc R U . . .
 C4 C 0.5519(3) -0.0570(2) -0.18781(19) 0.0410(4) Uani 1 1 d . . . . .
 H4 H 0.523318 -0.134124 -0.213540 0.049 Uiso 1 1 calc R U . . .
 C16 C 0.0896(3) 1.2354(3) -0.5133(3) 0.0561(5) Uani 1 1 d . . . . .
 H16A H 0.051650 1.209122 -0.588550 0.084 Uiso 1 1 calc R U . . .
 H16B H 0.210351 1.226454 -0.526872 0.084 Uiso 1 1 calc R U . . .
 H16C H 0.017021 1.344232 -0.510858 0.084 Uiso 1 1 calc R U . . .
 C2 C 0.7006(2) 0.0645(2) -0.1004(2) 0.0396(4) Uani 1 1 d . . . . .
 H2 H 0.787323 0.080246 -0.058872 0.048 Uiso 1 1 calc R U . . .
 C9 C 0.9282(3) 0.3916(4) -0.1645(3) 0.0727(7) Uani 1 1 d . . . . .
 H9A H 0.989717 0.289320 -0.178760 0.087 Uiso 1 1 calc R U . . .
 H9B H 0.976774 0.431094 -0.108732 0.087 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 2.0465(16) . ?
 Fe1 C1 2.0465(16) 2_655 ?
 Fe1 C5 2.0455(18) 2_655 ?
 Fe1 C5 2.0454(18) . ?
 Fe1 C3 2.0438(17) . ?
 Fe1 C3 2.0438(17) 2_655 ?
 Fe1 C4 2.0471(18) 2_655 ?
 Fe1 C4 2.0470(18) . ?
 Fe1 C2 2.0383(16) 2_655 ?
 Fe1 C2 2.0383(16) . ?
 O1 C13 1.375(2) . ?
 O1 C16 1.414(3) . ?
 N1 C6 1.463(2) . ?
 N1 C10 1.422(2) . ?
 N1 C7 1.471(2) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.385(2) . ?
 C11 C10 1.399(2) . ?
 C13 C12 1.381(3) . ?
 C13 C14 1.384(3) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C1 1.500(2) . ?
 C1 C5 1.428(2) . ?
 C1 C2 1.420(2) . ?
 C5 H5 0.9300 . ?
 C5 C4 1.415(3) . ?
 C12 H12 0.9300 . ?
 C14 H14 0.9300 . ?
 C14 C15 1.387(3) . ?
 C15 H15 0.9300 . ?
 C15 C10 1.391(2) . ?
 C8 H8 0.9300 . ?
 C8 C7 1.505(3) . ?
 C8 C9 1.285(3) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C3 H3 0.9300 . ?
 C3 C4 1.414(3) . ?
 C3 C2 1.423(3) . ?
 C4 H4 0.9300 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C2 H2 0.9300 . ?
 C9 H9A 0.9300 . ?
 C9 H9B 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
 C1 Fe1 C1 180.0 2_655 . ?
 C1 Fe1 C4 111.35(7) . 2_655 ?
 C1 Fe1 C4 68.65(7) . . ?
 C1 Fe1 C4 68.65(7) 2_655 2_655 ?
 C1 Fe1 C4 111.35(7) 2_655 . ?
 C5 Fe1 C1 40.84(7) 2_655 2_655 ?
 C5 Fe1 C1 139.15(7) 2_655 . ?
 C5 Fe1 C1 139.16(7) . 2_655 ?
 C5 Fe1 C1 40.85(7) . . ?
 C5 Fe1 C5 180.0 . 2_655 ?
 C5 Fe1 C4 40.45(7) 2_655 2_655 ?
 C5 Fe1 C4 139.55(7) 2_655 . ?
 C5 Fe1 C4 139.55(7) . 2_655 ?
 C5 Fe1 C4 40.45(7) . . ?
 C3 Fe1 C1 68.58(7) 2_655 2_655 ?
 C3 Fe1 C1 68.58(7) . . ?
 C3 Fe1 C1 111.42(7) . 2_655 ?
 C3 Fe1 C1 111.42(7) 2_655 . ?
 C3 Fe1 C5 68.01(8) 2_655 2_655 ?
 C3 Fe1 C5 111.99(8) 2_655 . ?
 C3 Fe1 C5 68.01(8) . . ?
 C3 Fe1 C5 111.99(8) . 2_655 ?
 C3 Fe1 C3 180.0 2_655 . ?
 C3 Fe1 C4 40.45(8) . . ?
 C3 Fe1 C4 139.55(8) 2_655 . ?
 C3 Fe1 C4 40.45(8) 2_655 2_655 ?
 C3 Fe1 C4 139.55(8) . 2_655 ?
 C4 Fe1 C4 180.0 . 2_655 ?
 C2 Fe1 C1 139.33(7) 2_655 . ?
 C2 Fe1 C1 139.33(7) . 2_655 ?
 C2 Fe1 C1 40.67(7) . . ?
 C2 Fe1 C1 40.67(7) 2_655 2_655 ?
 C2 Fe1 C5 111.76(7) 2_655 . ?
 C2 Fe1 C5 111.76(7) . 2_655 ?
 C2 Fe1 C5 68.24(7) 2_655 2_655 ?
 C2 Fe1 C5 68.24(7) . . ?
 C2 Fe1 C3 40.82(8) 2_655 2_655 ?
 C2 Fe1 C3 139.18(8) . 2_655 ?
 C2 Fe1 C3 139.18(8) 2_655 . ?
 C2 Fe1 C3 40.82(8) . . ?
 C2 Fe1 C4 68.42(8) 2_655 2_655 ?
 C2 Fe1 C4 68.42(8) . . ?
 C2 Fe1 C4 111.58(8) 2_655 . ?
 C2 Fe1 C4 111.58(8) . 2_655 ?
 C2 Fe1 C2 180.00(11) . 2_655 ?
 C13 O1 C16 117.28(16) . . ?
 C6 N1 C7 113.57(14) . . ?
 C10 N1 C6 116.48(13) . . ?
 C10 N1 C7 114.92(13) . . ?
 C12 C11 H11 119.6 . . ?
 C12 C11 C10 120.83(16) . . ?
 C10 C11 H11 119.6 . . ?
 O1 C13 C12 116.18(16) . . ?
 O1 C13 C14 124.85(17) . . ?
 C12 C13 C14 118.97(16) . . ?
 N1 C6 H6A 109.1 . . ?
 N1 C6 H6B 109.1 . . ?
 N1 C6 C1 112.30(14) . . ?
 H6A C6 H6B 107.9 . . ?
 C1 C6 H6A 109.1 . . ?
 C1 C6 H6B 109.1 . . ?
 C6 C1 Fe1 125.17(12) . . ?
 C5 C1 Fe1 69.54(9) . . ?
 C5 C1 C6 124.83(16) . . ?
 C2 C1 Fe1 69.36(10) . . ?
 C2 C1 C6 128.03(16) . . ?
 C2 C1 C5 107.12(15) . . ?
 Fe1 C5 H5 126.4 . . ?
 C1 C5 Fe1 69.62(10) . . ?
 C1 C5 H5 125.7 . . ?
 C4 C5 Fe1 69.84(10) . . ?
 C4 C5 C1 108.59(16) . . ?
 C4 C5 H5 125.7 . . ?
 C11 C12 H12 119.4 . . ?
 C13 C12 C11 121.12(16) . . ?
 C13 C12 H12 119.4 . . ?
 C13 C14 H14 120.1 . . ?
 C13 C14 C15 119.85(16) . . ?
 C15 C14 H14 120.1 . . ?
 C14 C15 H15 119.0 . . ?
 C14 C15 C10 122.10(16) . . ?
 C10 C15 H15 119.0 . . ?
 C11 C10 N1 123.18(15) . . ?
 C15 C10 N1 119.68(14) . . ?
 C15 C10 C11 117.12(15) . . ?
 C7 C8 H8 117.2 . . ?
 C9 C8 H8 117.2 . . ?
 C9 C8 C7 125.6(2) . . ?
 N1 C7 C8 113.61(15) . . ?
 N1 C7 H7A 108.8 . . ?
 N1 C7 H7B 108.8 . . ?
 C8 C7 H7A 108.8 . . ?
 C8 C7 H7B 108.8 . . ?
 H7A C7 H7B 107.7 . . ?
 Fe1 C3 H3 126.3 . . ?
 C4 C3 Fe1 69.90(10) . . ?
 C4 C3 H3 126.0 . . ?
 C4 C3 C2 108.09(16) . . ?
 C2 C3 Fe1 69.39(10) . . ?
 C2 C3 H3 126.0 . . ?
 Fe1 C4 H4 126.2 . . ?
 C5 C4 Fe1 69.72(10) . . ?
 C5 C4 H4 126.1 . . ?
 C3 C4 Fe1 69.65(11) . . ?
 C3 C4 C5 107.90(16) . . ?
 C3 C4 H4 126.1 . . ?
 O1 C16 H16A 109.5 . . ?
 O1 C16 H16B 109.5 . . ?
 O1 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 Fe1 C2 H2 126.0 . . ?
 C1 C2 Fe1 69.97(9) . . ?
 C1 C2 C3 108.30(16) . . ?
 C1 C2 H2 125.8 . . ?
 C3 C2 Fe1 69.80(10) . . ?
 C3 C2 H2 125.8 . . ?
 C8 C9 H9A 120.0 . . ?
 C8 C9 H9B 120.0 . . ?
 H9A C9 H9B 120.0 . . ?

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 C5 C4 -59.14(12) . . . . ?
 Fe1 C1 C2 C3 59.49(12) . . . . ?
 Fe1 C5 C4 C3 -59.41(13) . . . . ?
 Fe1 C3 C4 C5 59.45(12) . . . . ?
 Fe1 C3 C2 C1 -59.60(12) . . . . ?
 O1 C13 C12 C11 -177.92(16) . . . . ?
 O1 C13 C14 C15 178.59(17) . . . . ?
 N1 C6 C1 Fe1 -173.54(12) . . . . ?
 N1 C6 C1 C5 -85.3(2) . . . . ?
 N1 C6 C1 C2 96.3(2) . . . . ?
 C13 C14 C15 C10 -0.5(3) . . . . ?
 C6 N1 C10 C11 5.6(2) . . . . ?
 C6 N1 C10 C15 -172.70(16) . . . . ?
 C6 N1 C7 C8 -71.6(2) . . . . ?
 C6 C1 C5 Fe1 -119.29(16) . . . . ?
 C6 C1 C5 C4 -178.43(16) . . . . ?
 C6 C1 C2 Fe1 119.12(17) . . . . ?
 C6 C1 C2 C3 178.61(16) . . . . ?
 C1 C5 C4 Fe1 59.00(12) . . . . ?
 C1 C5 C4 C3 -0.4(2) . . . . ?
 C5 C1 C2 Fe1 -59.54(12) . . . . ?
 C5 C1 C2 C3 0.0(2) . . . . ?
 C12 C11 C10 N1 -178.48(16) . . . . ?
 C12 C11 C10 C15 -0.2(3) . . . . ?
 C12 C13 C14 C15 -0.7(3) . . . . ?
 C14 C13 C12 C11 1.4(3) . . . . ?
 C14 C15 C10 N1 179.27(16) . . . . ?
 C14 C15 C10 C11 0.9(3) . . . . ?
 C10 N1 C6 C1 161.74(14) . . . . ?
 C10 N1 C7 C8 66.1(2) . . . . ?
 C10 C11 C12 C13 -1.0(3) . . . . ?
 C7 N1 C6 C1 -61.3(2) . . . . ?
 C7 N1 C10 C11 -130.83(17) . . . . ?
 C7 N1 C10 C15 50.9(2) . . . . ?
 C4 C3 C2 Fe1 59.40(13) . . . . ?
 C4 C3 C2 C1 -0.2(2) . . . . ?
 C16 O1 C13 C12 177.44(17) . . . . ?
 C16 O1 C13 C14 -1.9(3) . . . . ?
 C2 C1 C5 Fe1 59.42(12) . . . . ?
 C2 C1 C5 C4 0.28(19) . . . . ?
 C2 C3 C4 Fe1 -59.08(13) . . . . ?
 C2 C3 C4 C5 0.4(2) . . . . ?
 C9 C8 C7 N1 135.1(3) . . . . ?

_olex2_date_sample_data_collection  2022-03-23
_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  1.238
_oxdiff_exptl_absorpt_empirical_full_min  0.749
