data_pg181
_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           'C29.98 H32 Fe N2'
_chemical_formula_sum              'C29.98 H32 Fe N2'
_chemical_formula_weight           476.18
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Fe C30 H32 N2'
_chemical_oxdiff_usercomment       'substrat do metatezy z prod KR34'
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     10.2946(2)
_cell_length_b                     10.13360(10)
_cell_length_c                     12.3564(3)
_cell_angle_alpha                  90
_cell_angle_beta                   104.866(2)
_cell_angle_gamma                  90
_cell_volume                       1245.89(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      23545
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        30.1530
_cell_measurement_theta_min        3.9430
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.625
_exptl_absorpt_correction_T_max    0.940
_exptl_absorpt_correction_T_min    0.895
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (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      1.269
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               504
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 12 -8 -3 0.2104
 4 14 -2 0.1284
 4 13 3 0.1446
 -12 -6 -2 0.2353
 3 8 12 0.1674
 14 0 0 0.2187
 -11 -1 -7 0.2221
 2 4 15 0.1755
 12 -3 5 0.2093
 -10 6 -8 0.2059
 5 -9 11 0.1673
 -2 9 -12 0.1624
 0 -11 10 0.1542
 0 11 -10 0.1361
 -3 -13 7 0.1625
 1 -14 5 0.1214
 10 -10 -1 0.1880
 1 13 -6 0.1165
 1 -14 -1 0.1219
 -14 4 6 0.1966
 2 -14 -5 0.1295
 11 9 -1 0.1933
 1 -9 -13 0.1572
 0 -1 -17 0.1809
 2 0 16 0.1789

_exptl_crystal_preparation         'cut from a bigger crystal'
_exptl_crystal_recrystallization_method  'crystallizazed from n-hexane'
_exptl_crystal_size_max            0.506
_exptl_crystal_size_mid            0.381
_exptl_crystal_size_min            0.259
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
 12.0125 -8.0120 -3.3286 0.3209 0.1318 0.9379
 3.9612 13.7312 -1.8178 -0.7598 -0.6499 0.0163
 3.9115 13.1770 3.4417 -0.5219 -0.8530 -0.0090
 -11.9006 -6.2946 -2.4852 0.1789 0.7513 -0.6352
 3.3404 8.2083 12.1946 0.0791 -0.9968 -0.0091
 13.9637 0.4682 0.2605 0.0378 -0.4597 0.8873
 -11.1740 -0.8117 -7.2611 -0.2892 0.6944 -0.6589
 2.3930 4.4092 15.0370 0.3832 -0.9235 -0.0184
 12.1131 -2.9380 4.8744 0.3891 -0.4532 0.8020
 -9.5050 5.6009 -7.9507 -0.6384 0.3895 -0.6639
 4.7208 -8.8575 10.5677 0.8916 -0.2129 0.3996
 -2.3243 8.6830 -12.3805 -0.9462 0.2262 -0.2313
 -0.2976 -11.4944 10.0829 0.9887 0.0787 0.1279
 0.3774 11.4814 -10.1246 -0.9894 -0.0787 -0.1223
 -3.1933 -13.0581 6.7144 0.9236 0.3833 -0.0091
 0.6451 -13.6071 4.8658 0.8920 0.3706 0.2588
 9.9229 -10.3256 -1.3677 0.5097 0.2127 0.8336
 1.2227 13.4648 -5.8131 -0.9157 -0.3802 -0.1304
 1.3997 -14.2161 -0.5167 0.7112 0.6089 0.3513
 -13.9016 3.8318 6.0384 -0.0061 -0.0069 -1.0000
 1.7665 -13.5405 -5.4946 0.4795 0.7846 0.3931
 11.1758 8.7890 -0.6025 -0.4322 -0.7050 0.5623
 0.8957 -8.9073 -13.3984 -0.0759 0.9505 0.3014
 0.4492 -0.6126 -16.9550 -0.6434 0.7519 0.1438
 2.3288 -0.1176 15.9035 0.6490 -0.7589 0.0544

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0359
_diffrn_reflns_av_unetI/netI       0.0149
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.972
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              74020
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.972
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.855
_diffrn_reflns_theta_min           3.412
_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  0.972
_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   17.50    --  -19.65  77.00  60.00   92
  2  ω    -53.00  39.00   1.00   17.50    --  -19.65  77.00 -60.00   92
  3  ω    -18.00  54.00   1.00   17.50    --   19.96 -77.00-120.00   72
  4  ω    -14.00  39.00   1.00   17.50    --   19.96  77.00-180.00   53
  5  ω    -96.00   7.00   1.00   17.50    --  -19.65 -38.00 -60.00  103
  6  ω    -96.00   7.00   1.00   17.50    --  -19.65 -38.00   0.00  103
  7  ω    -94.00  10.00   1.00   17.50    --  -19.65 -57.00-150.00  104
  8  ω    -96.00   7.00   1.00   17.50    --  -19.65 -38.00  90.00  103
  9  ω    -14.00  39.00   1.00   17.50    --   19.96  77.00 120.00   53
 10  ω      1.00  62.00   1.00   17.50    --   19.96 -99.00-180.00   61
 11  ω    -53.00  39.00   1.00   17.50    --  -19.65  77.00 120.00   92
 12  ω     39.00  94.00   1.00   17.50    --   19.96-151.00 110.00   55
 13  ω    -14.00  39.00   1.00   17.50    --   19.96  77.00 -30.00   53
 14  ω      1.00  62.00   1.00   17.50    --   19.96 -99.00 -30.00   61
 15  ω    -18.00  54.00   1.00   17.50    --   19.96 -77.00  90.00   72
 16  ω    -18.00  54.00   1.00   17.50    --   19.96 -77.00   0.00   72
 17  ω   -109.00  70.00   1.00   17.50    --  -19.65   0.00-150.00  179
 18  ω   -109.00  70.00   1.00   17.50    --  -19.65   0.00-180.00  179
 19  ω    -65.00  16.00   1.00   17.50    --  -19.65 105.00 -88.00   81
 20  ω    -10.00  94.00   1.00   17.50    --   19.96  57.00  30.00  104
 21  ω    -56.00  46.00   1.00   17.50    --   19.96 -38.00 -30.00  102
 22  ω     20.00  75.00   1.00   17.50    --   19.96-122.00 -88.00   55
 23  ω   -109.00 -62.00   1.00   17.50    --  -19.65   0.00-120.00   47
;
_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        0.0036745000
_diffrn_orient_matrix_UB_12        -0.0511163000
_diffrn_orient_matrix_UB_13        0.0398894000
_diffrn_orient_matrix_UB_21        -0.0306229000
_diffrn_orient_matrix_UB_22        -0.0442627000
_diffrn_orient_matrix_UB_23        -0.0435610000
_diffrn_orient_matrix_UB_31        0.0642653000
_diffrn_orient_matrix_UB_32        -0.0181641000
_diffrn_orient_matrix_UB_33        -0.0061222000
_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                  3148
_reflns_number_total               4514
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.57a (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  (Sheldrick, 2015)'
_refine_diff_density_max           0.294
_refine_diff_density_min           -0.207
_refine_diff_density_rms           0.037
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.010
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       161
_refine_ls_number_reflns           4514
_refine_ls_number_restraints       8
_refine_ls_R_factor_all            0.0663
_refine_ls_R_factor_gt             0.0402
_refine_ls_restrained_S_all        1.009
_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)+(0.0424P)²+0.3026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0929
_refine_ls_wR_factor_ref           0.1084
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.04
 C9A-C8A \\sim C9-C8
 with sigma of 0.001
 C8-C7 \\sim C8A-C7
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(H7BC)=Sof(H7BD)=1-FVAR(2)
 Sof(H7AA)=Sof(H7AB)=Sof(C8)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C14(H14), C5(H5), C2(H2), C12(H12), C13(H13), C8(H8),
 C3(H3), C4(H4), C8A(H8A)
5.c X=CH2 refined with riding coordinates:
 C9(H9A,H9B), C9A(H9AA,H9AB)
;
_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 0.500000 0.05165(11) Uani 1 2 d S . P . .
 N1 N 0.29841(12) 0.39076(11) 0.46729(10) 0.0503(3) Uani 1 1 d . . . . .
 C1 C 0.44430(13) 0.19357(12) 0.48407(12) 0.0482(3) Uani 1 1 d . . . . .
 C10 C 0.22133(12) 0.43395(12) 0.36460(11) 0.0427(3) Uani 1 1 d . . . . .
 C7 C 0.35874(15) 0.48357(15) 0.55541(13) 0.0544(3) Uani 1 1 d D . . . .
 H7AA H 0.389949 0.559357 0.521241 0.065 Uiso 0.894(8) 1 calc R U P A 1
 H7AB H 0.437096 0.442052 0.604136 0.065 Uiso 0.894(8) 1 calc R U P A 1
 H7BC H 0.374960 0.569383 0.526642 0.065 Uiso 0.106(8) 1 calc R U P A 2
 H7BD H 0.440543 0.450046 0.605578 0.065 Uiso 0.106(8) 1 calc R U P A 2
 C6 C 0.31423(14) 0.25059(13) 0.49618(13) 0.0511(3) Uani 1 1 d . . . . .
 H6A H 0.240302 0.201919 0.448348 0.061 Uiso 1 1 calc R U . . .
 H6B H 0.309211 0.239140 0.572937 0.061 Uiso 1 1 calc R U . . .
 C15 C 0.19337(14) 0.56894(13) 0.34560(13) 0.0506(3) Uani 1 1 d . . . . .
 H15 H 0.227676 0.629305 0.402441 0.061 Uiso 1 1 calc R U . . .
 C11 C 0.16817(15) 0.34814(15) 0.27541(13) 0.0551(3) Uani 1 1 d . . . . .
 H11 H 0.186293 0.258281 0.283838 0.066 Uiso 1 1 calc R U . . .
 C14 C 0.11575(17) 0.61332(16) 0.24387(14) 0.0627(4) Uani 1 1 d . . . . .
 H14 H 0.099539 0.703276 0.233171 0.075 Uiso 1 1 calc R U . . .
 C5 C 0.47401(18) 0.14887(15) 0.38455(16) 0.0648(4) Uani 1 1 d . . . . .
 H5 H 0.415194 0.149197 0.313482 0.078 Uiso 1 1 calc R U . . .
 C2 C 0.56201(16) 0.17693(15) 0.57193(18) 0.0724(5) Uani 1 1 d . . . . .
 H2 H 0.571845 0.198971 0.646661 0.087 Uiso 1 1 calc R U . . .
 C12 C 0.08929(17) 0.39511(19) 0.17520(14) 0.0651(4) Uani 1 1 d . . . . .
 H12 H 0.053738 0.335784 0.117819 0.078 Uiso 1 1 calc R U . . .
 C13 C 0.06191(19) 0.5273(2) 0.15799(15) 0.0683(5) Uani 1 1 d . . . . .
 H13 H 0.008413 0.557734 0.090121 0.082 Uiso 1 1 calc R U . . .
 C8 C 0.2705(2) 0.5323(2) 0.62638(17) 0.0655(7) Uani 0.894(8) 1 d D . P A 1
 H8 H 0.306178 0.595331 0.680546 0.079 Uiso 0.904(6) 1 calc R U P B 1
 C3 C 0.66237(17) 0.12080(17) 0.5262(3) 0.0998(9) Uani 1 1 d . . . . .
 H3 H 0.749359 0.099105 0.565827 0.120 Uiso 1 1 calc R U . . .
 C4 C 0.6079(2) 0.10381(18) 0.4116(3) 0.0940(8) Uani 1 1 d . . . . .
 H4 H 0.652436 0.068703 0.361539 0.113 Uiso 1 1 calc R U . . .
 C9 C 0.1481(2) 0.4934(2) 0.6182(2) 0.0739(7) Uani 0.904(6) 1 d D . P A 1
 H9A H 0.108857 0.430486 0.565080 0.089 Uiso 0.904(6) 1 calc R U P B 1
 H9B H 0.099773 0.528496 0.665510 0.089 Uiso 0.904(6) 1 calc R U P B 1
 C8A C 0.2422(15) 0.484(2) 0.6073(18) 0.078(9) Uiso 0.096(6) 1 d D . P A 2
 H8A H 0.212656 0.402311 0.625881 0.094 Uiso 0.096(6) 1 calc R U P B 2
 C9A C 0.178(3) 0.587(2) 0.629(3) 0.136(14) Uiso 0.096(6) 1 d D . P A 2
 H9AA H 0.204072 0.670968 0.611970 0.164 Uiso 0.096(6) 1 calc R U P B 2
 H9AB H 0.106817 0.577181 0.661503 0.164 Uiso 0.096(6) 1 calc R U P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 C1 2.0390(12) . ?
 Fe1 C1 2.0390(12) 3_656 ?
 Fe1 C5 2.0461(16) 3_656 ?
 Fe1 C5 2.0461(16) . ?
 Fe1 C2 2.0300(16) . ?
 Fe1 C2 2.0300(16) 3_656 ?
 Fe1 C3 2.0297(16) . ?
 Fe1 C3 2.0297(16) 3_656 ?
 Fe1 C4 2.0388(19) 3_656 ?
 Fe1 C4 2.0387(19) . ?
 N1 C10 1.3836(17) . ?
 N1 C7 1.4523(18) . ?
 N1 C6 1.4634(17) . ?
 C1 C6 1.5007(18) . ?
 C1 C5 1.416(2) . ?
 C1 C2 1.414(2) . ?
 C10 C15 1.4052(18) . ?
 C10 C11 1.4003(19) . ?
 C7 H7AA 0.9700 . ?
 C7 H7AB 0.9700 . ?
 C7 H7BC 0.9700 . ?
 C7 H7BD 0.9700 . ?
 C7 C8 1.499(2) . ?
 C7 C8A 1.499(3) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C15 H15 0.9300 . ?
 C15 C14 1.380(2) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.380(2) . ?
 C14 H14 0.9300 . ?
 C14 C13 1.375(3) . ?
 C5 H5 0.9300 . ?
 C5 C4 1.409(3) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.417(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.374(2) . ?
 C13 H13 0.9300 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.299(3) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.394(3) . ?
 C4 H4 0.9300 . ?
 C9 H9A 0.9300 . ?
 C9 H9B 0.9300 . ?
 C8A H8A 0.9300 . ?
 C8A C9A 1.299(3) . ?
 C9A H9AA 0.9300 . ?
 C9A H9AB 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 . 3_656 ?
 C1 Fe1 C5 139.45(6) . 3_656 ?
 C1 Fe1 C5 40.55(6) . . ?
 C1 Fe1 C5 139.45(6) 3_656 . ?
 C1 Fe1 C5 40.55(6) 3_656 3_656 ?
 C5 Fe1 C5 180.0 . 3_656 ?
 C2 Fe1 C1 139.32(6) 3_656 . ?
 C2 Fe1 C1 40.68(6) 3_656 3_656 ?
 C2 Fe1 C1 40.68(6) . . ?
 C2 Fe1 C1 139.32(6) . 3_656 ?
 C2 Fe1 C5 67.93(8) 3_656 3_656 ?
 C2 Fe1 C5 112.07(8) . 3_656 ?
 C2 Fe1 C5 67.93(8) . . ?
 C2 Fe1 C5 112.07(8) 3_656 . ?
 C2 Fe1 C2 180.0 . 3_656 ?
 C2 Fe1 C4 112.00(10) . 3_656 ?
 C2 Fe1 C4 68.00(10) 3_656 3_656 ?
 C2 Fe1 C4 112.00(10) 3_656 . ?
 C2 Fe1 C4 68.00(10) . . ?
 C3 Fe1 C1 111.42(6) 3_656 . ?
 C3 Fe1 C1 68.58(6) 3_656 3_656 ?
 C3 Fe1 C1 68.58(6) . . ?
 C3 Fe1 C1 111.42(6) . 3_656 ?
 C3 Fe1 C5 67.77(9) . . ?
 C3 Fe1 C5 112.23(9) . 3_656 ?
 C3 Fe1 C5 67.77(9) 3_656 3_656 ?
 C3 Fe1 C5 112.23(9) 3_656 . ?
 C3 Fe1 C2 40.87(9) 3_656 3_656 ?
 C3 Fe1 C2 139.13(9) . 3_656 ?
 C3 Fe1 C2 139.13(9) 3_656 . ?
 C3 Fe1 C2 40.87(9) . . ?
 C3 Fe1 C3 180.0 . 3_656 ?
 C3 Fe1 C4 139.94(10) . 3_656 ?
 C3 Fe1 C4 40.06(10) 3_656 3_656 ?
 C3 Fe1 C4 139.94(10) 3_656 . ?
 C3 Fe1 C4 40.06(10) . . ?
 C4 Fe1 C1 111.70(7) . 3_656 ?
 C4 Fe1 C1 111.70(7) 3_656 . ?
 C4 Fe1 C1 68.30(7) . . ?
 C4 Fe1 C1 68.30(7) 3_656 3_656 ?
 C4 Fe1 C5 139.65(8) . 3_656 ?
 C4 Fe1 C5 40.35(8) . . ?
 C4 Fe1 C5 40.35(8) 3_656 3_656 ?
 C4 Fe1 C5 139.65(8) 3_656 . ?
 C4 Fe1 C4 180.0 . 3_656 ?
 C10 N1 C7 121.13(11) . . ?
 C10 N1 C6 122.17(12) . . ?
 C7 N1 C6 116.50(12) . . ?
 C6 C1 Fe1 126.64(9) . . ?
 C5 C1 Fe1 70.00(8) . . ?
 C5 C1 C6 127.37(14) . . ?
 C2 C1 Fe1 69.32(8) . . ?
 C2 C1 C6 125.45(15) . . ?
 C2 C1 C5 107.17(15) . . ?
 N1 C10 C15 120.39(12) . . ?
 N1 C10 C11 122.80(12) . . ?
 C11 C10 C15 116.81(12) . . ?
 N1 C7 H7AA 108.2 . . ?
 N1 C7 H7AB 108.2 . . ?
 N1 C7 H7BC 112.7 . . ?
 N1 C7 H7BD 112.7 . . ?
 N1 C7 C8 116.43(15) . . ?
 N1 C7 C8A 95.0(9) . . ?
 H7AA C7 H7AB 107.3 . . ?
 H7BC C7 H7BD 110.2 . . ?
 C8 C7 H7AA 108.2 . . ?
 C8 C7 H7AB 108.2 . . ?
 C8A C7 H7BC 112.7 . . ?
 C8A C7 H7BD 112.7 . . ?
 N1 C6 C1 113.31(11) . . ?
 N1 C6 H6A 108.9 . . ?
 N1 C6 H6B 108.9 . . ?
 C1 C6 H6A 108.9 . . ?
 C1 C6 H6B 108.9 . . ?
 H6A C6 H6B 107.7 . . ?
 C10 C15 H15 119.5 . . ?
 C14 C15 C10 121.01(14) . . ?
 C14 C15 H15 119.5 . . ?
 C10 C11 H11 119.6 . . ?
 C12 C11 C10 120.89(14) . . ?
 C12 C11 H11 119.6 . . ?
 C15 C14 H14 119.3 . . ?
 C13 C14 C15 121.37(15) . . ?
 C13 C14 H14 119.3 . . ?
 Fe1 C5 H5 126.7 . . ?
 C1 C5 Fe1 69.45(8) . . ?
 C1 C5 H5 125.9 . . ?
 C4 C5 Fe1 69.54(11) . . ?
 C4 C5 C1 108.29(19) . . ?
 C4 C5 H5 125.9 . . ?
 Fe1 C2 H2 126.1 . . ?
 C1 C2 Fe1 70.00(8) . . ?
 C1 C2 H2 126.0 . . ?
 C1 C2 C3 108.10(19) . . ?
 C3 C2 Fe1 69.55(10) . . ?
 C3 C2 H2 126.0 . . ?
 C11 C12 H12 119.2 . . ?
 C13 C12 C11 121.69(16) . . ?
 C13 C12 H12 119.2 . . ?
 C14 C13 H13 120.9 . . ?
 C12 C13 C14 118.20(15) . . ?
 C12 C13 H13 120.9 . . ?
 C7 C8 H8 117.4 . . ?
 C9 C8 C7 125.2(2) . . ?
 C9 C8 H8 117.4 . . ?
 Fe1 C3 H3 125.7 . . ?
 C2 C3 Fe1 69.58(9) . . ?
 C2 C3 H3 126.0 . . ?
 C4 C3 Fe1 70.32(11) . . ?
 C4 C3 C2 108.07(16) . . ?
 C4 C3 H3 126.0 . . ?
 Fe1 C4 H4 126.0 . . ?
 C5 C4 Fe1 70.11(10) . . ?
 C5 C4 H4 125.8 . . ?
 C3 C4 Fe1 69.62(12) . . ?
 C3 C4 C5 108.37(19) . . ?
 C3 C4 H4 125.8 . . ?
 C8 C9 H9A 120.0 . . ?
 C8 C9 H9B 120.0 . . ?
 H9A C9 H9B 120.0 . . ?
 C7 C8A H8A 116.8 . . ?
 C9A C8A C7 126(2) . . ?
 C9A C8A H8A 116.8 . . ?
 C8A C9A H9AA 120.0 . . ?
 C8A C9A H9AB 120.0 . . ?
 H9AA C9A H9AB 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 C6 N1 -173.45(10) . . . . ?
 Fe1 C1 C5 C4 -58.87(11) . . . . ?
 Fe1 C1 C2 C3 59.33(11) . . . . ?
 Fe1 C5 C4 C3 -59.31(13) . . . . ?
 Fe1 C2 C3 C4 60.03(12) . . . . ?
 Fe1 C3 C4 C5 59.62(12) . . . . ?
 N1 C10 C15 C14 -179.50(13) . . . . ?
 N1 C10 C11 C12 178.54(14) . . . . ?
 N1 C7 C8 C9 3.4(3) . . . . ?
 N1 C7 C8A C9A -127(3) . . . . ?
 C1 C5 C4 Fe1 58.81(11) . . . . ?
 C1 C5 C4 C3 -0.50(19) . . . . ?
 C1 C2 C3 Fe1 -59.61(11) . . . . ?
 C1 C2 C3 C4 0.42(19) . . . . ?
 C10 N1 C7 C8 83.33(19) . . . . ?
 C10 N1 C7 C8A 90.9(8) . . . . ?
 C10 N1 C6 C1 100.09(15) . . . . ?
 C10 C15 C14 C13 0.7(2) . . . . ?
 C10 C11 C12 C13 1.3(2) . . . . ?
 C7 N1 C10 C15 -3.66(19) . . . . ?
 C7 N1 C10 C11 176.11(13) . . . . ?
 C7 N1 C6 C1 -84.88(16) . . . . ?
 C6 N1 C10 C15 171.15(12) . . . . ?
 C6 N1 C10 C11 -9.1(2) . . . . ?
 C6 N1 C7 C8 -91.75(17) . . . . ?
 C6 N1 C7 C8A -84.2(8) . . . . ?
 C6 C1 C5 Fe1 -121.41(13) . . . . ?
 C6 C1 C5 C4 179.72(13) . . . . ?
 C6 C1 C2 Fe1 120.95(13) . . . . ?
 C6 C1 C2 C3 -179.71(13) . . . . ?
 C15 C10 C11 C12 -1.7(2) . . . . ?
 C15 C14 C13 C12 -1.1(3) . . . . ?
 C11 C10 C15 C14 0.72(19) . . . . ?
 C11 C12 C13 C14 0.2(3) . . . . ?
 C5 C1 C6 N1 -81.64(18) . . . . ?
 C5 C1 C2 Fe1 -60.05(10) . . . . ?
 C5 C1 C2 C3 -0.71(17) . . . . ?
 C2 C1 C6 N1 97.16(16) . . . . ?
 C2 C1 C5 Fe1 59.62(10) . . . . ?
 C2 C1 C5 C4 0.75(17) . . . . ?
 C2 C3 C4 Fe1 -59.57(12) . . . . ?
 C2 C3 C4 C5 0.1(2) . . . . ?

_olex2_date_sample_data_collection  2022-06-15
_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  1.111
_oxdiff_exptl_absorpt_empirical_full_min  0.880
