data_pg159smart
_audit_creation_date               2022-11-25
_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           'C28 H28 Fe N2'
_chemical_formula_sum              'C28 H28 Fe N2'
_chemical_formula_weight           448.37
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Fe C28 H28 N2'
_chemical_oxdiff_usercomment       'KR34 kryst. z DCM/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'

_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                     13.5944(8)
_cell_length_b                     9.3269(5)
_cell_length_c                     18.0996(10)
_cell_angle_alpha                  90
_cell_angle_beta                   107.951(7)
_cell_angle_gamma                  90
_cell_volume                       2183.2(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8092
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        26.8930
_cell_measurement_theta_min        3.8260
_shelx_estimated_absorpt_T_max     0.981
_shelx_estimated_absorpt_T_min     0.681
_exptl_absorpt_coefficient_mu      0.709
_exptl_absorpt_correction_T_max    0.982
_exptl_absorpt_correction_T_min    0.769
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
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      1.364
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               944
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 1 0.0728
 0 0 -1 0.1018
 0 1 0 0.2690
 5 -12 -8 0.2732
 -17 -2 -2 0.0170
 17 2 2 0.0100

_exptl_crystal_size_max            0.586
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.027
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 -0.0135 -0.0115 0.0372
 -0.0000 -0.0000 -1.0000 0.0135 0.0115 -0.0372
 0.0000 1.0000 -0.0000 0.0018 -0.0729 -0.0218
 4.8320 -12.3320 -7.7440 -0.1829 0.9827 -0.0266
 -17.0000 -2.0000 -2.0000 0.9551 0.1845 -0.0047
 17.0000 2.0000 2.0000 -0.9551 -0.1845 0.0047

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0418
_diffrn_reflns_av_unetI/netI       0.0390
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.894
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              21873
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.894
_diffrn_reflns_theta_full          26.000
_diffrn_reflns_theta_max           28.607
_diffrn_reflns_theta_min           3.220
_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  0.997
_diffrn_measured_fraction_theta_max  0.894
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -35.00  67.00   0.50  150.00    --   -8.75  38.00-180.00  204
  2  ω    -17.00  85.00   0.50  150.00    --    9.22  38.00 -60.00  204
  3  ω    -24.00  39.00   0.50  150.00    --    9.22  77.00 -30.00  126
  4  ω    -24.00  39.00   0.50  150.00    --    9.22  77.00  30.00  126
  5  ω    -67.00   6.00   0.50  150.00    --    9.22 -38.00 -30.00  146
;
_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        -0.0548110000
_diffrn_orient_matrix_UB_12        0.0018421000
_diffrn_orient_matrix_UB_13        -0.0135146000
_diffrn_orient_matrix_UB_21        -0.0009324000
_diffrn_orient_matrix_UB_22        -0.0728562000
_diffrn_orient_matrix_UB_23        -0.0114657000
_diffrn_orient_matrix_UB_31        -0.0015332000
_diffrn_orient_matrix_UB_32        -0.0217846000
_diffrn_orient_matrix_UB_33        0.0371701000
_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                  3457
_reflns_number_total               5006
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_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           0.768
_refine_diff_density_min           -0.459
_refine_diff_density_rms           0.057
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.068
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       299
_refine_ls_number_reflns           5006
_refine_ls_number_restraints       28
_refine_ls_R_factor_all            0.0859
_refine_ls_R_factor_gt             0.0488
_refine_ls_restrained_S_all        1.070
_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)+(0.0607P)²+0.7533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1115
_refine_ls_wR_factor_ref           0.1323
_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
 C8A-C9A = C8-C9
 1.34 with sigma of 0.002
 C9A-C10 \\sim C9-C10 \\sim C8-C7 \\sim C8A-C7
 with sigma of 0.001
3. Rigid bond restraints
 C8, C9, C8A, C9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C8, C9, C8A, C9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H7BC)=Sof(H7BD)=Sof(H10C)=Sof(H10D)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=1-
 FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(H10A)=Sof(H10B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7AA,H7AB), C7(H7BC,H7BD), C10(H10A,H10B), C10(H10C,H10D),
 C11(H11A,H11B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C8(H8), C9(H9), C8A(H8A), C9A(H9A)
;
_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 0.16735(3) 0.39835(4) 0.16120(2) 0.04357(15) Uani 1 1 d . . . . .
 N1 N 0.24455(17) 0.3535(3) 0.39933(13) 0.0519(6) Uani 1 1 d . . . . .
 N2 N 0.49089(18) 0.4948(3) 0.23105(13) 0.0624(7) Uani 1 1 d . . . . .
 C1 C 0.1299(2) 0.3785(3) 0.26263(16) 0.0513(7) Uani 1 1 d . . . . .
 C2 C 0.0446(2) 0.3405(4) 0.19803(17) 0.0623(8) Uani 1 1 d . . . . .
 H2 H 0.011246 0.252168 0.190379 0.075 Uiso 1 1 calc R U . . .
 C3 C 0.0187(2) 0.4586(4) 0.14719(19) 0.0714(9) Uani 1 1 d . . . . .
 H3 H -0.034034 0.461659 0.100067 0.086 Uiso 1 1 calc R U . . .
 C4 C 0.0868(3) 0.5712(4) 0.18055(18) 0.0653(9) Uani 1 1 d . . . . .
 H4 H 0.086511 0.662182 0.159474 0.078 Uiso 1 1 calc R U . . .
 C5 C 0.1555(2) 0.5224(3) 0.25130(15) 0.0538(7) Uani 1 1 d . . . . .
 H5 H 0.208641 0.575465 0.284842 0.065 Uiso 1 1 calc R U . . .
 C6 C 0.1766(3) 0.2829(3) 0.33168(16) 0.0599(7) Uani 1 1 d . . . . .
 H6A H 0.120874 0.237941 0.346200 0.072 Uiso 1 1 calc R U . . .
 H6B H 0.215030 0.207323 0.316095 0.072 Uiso 1 1 calc R U . . .
 C7 C 0.3533(2) 0.3188(4) 0.42460(19) 0.0710(9) Uani 1 1 d D . . . .
 H7AA H 0.363950 0.224746 0.405549 0.085 Uiso 0.751(7) 1 calc R U P A 1
 H7AB H 0.379167 0.317314 0.480883 0.085 Uiso 0.751(7) 1 calc R U P A 1
 H7BC H 0.354468 0.216390 0.434071 0.085 Uiso 0.249(7) 1 calc R U P A 2
 H7BD H 0.378641 0.362578 0.475586 0.085 Uiso 0.249(7) 1 calc R U P A 2
 C10 C 0.5176(3) 0.5157(4) 0.31463(17) 0.0729(9) Uani 1 1 d D . . . .
 H10A H 0.491625 0.607874 0.325093 0.087 Uiso 0.751(7) 1 calc R U P A 1
 H10B H 0.592238 0.516254 0.337235 0.087 Uiso 0.751(7) 1 calc R U P A 1
 H10C H 0.526112 0.617305 0.326287 0.087 Uiso 0.249(7) 1 calc R U P A 2
 H10D H 0.582876 0.468576 0.340108 0.087 Uiso 0.249(7) 1 calc R U P A 2
 C11 C 0.3894(2) 0.5440(3) 0.18561(19) 0.0624(8) Uani 1 1 d . . . . .
 H11A H 0.397326 0.605967 0.144799 0.075 Uiso 1 1 calc R U . . .
 H11B H 0.361460 0.602011 0.218913 0.075 Uiso 1 1 calc R U . . .
 C12 C 0.3108(2) 0.4299(3) 0.14851(16) 0.0497(6) Uani 1 1 d . . . . .
 C13 C 0.2329(2) 0.4458(3) 0.07592(16) 0.0541(7) Uani 1 1 d . . . . .
 H13 H 0.221384 0.527470 0.044925 0.065 Uiso 1 1 calc R U . . .
 C14 C 0.1757(2) 0.3172(3) 0.05856(15) 0.0554(7) Uani 1 1 d . . . . .
 H14 H 0.119729 0.299469 0.014645 0.066 Uiso 1 1 calc R U . . .
 C15 C 0.2186(2) 0.2205(3) 0.11966(16) 0.0534(7) Uani 1 1 d . . . . .
 H15 H 0.196146 0.127291 0.122997 0.064 Uiso 1 1 calc R U . . .
 C16 C 0.3019(2) 0.2894(3) 0.17521(16) 0.0509(6) Uani 1 1 d . . . . .
 H16 H 0.343514 0.249247 0.221281 0.061 Uiso 1 1 calc R U . . .
 C17 C 0.2077(2) 0.4590(3) 0.43705(13) 0.0446(6) Uani 1 1 d . . . . .
 C18 C 0.1024(2) 0.4900(3) 0.41683(15) 0.0554(7) Uani 1 1 d . . . . .
 H18 H 0.056389 0.439188 0.376639 0.066 Uiso 1 1 calc R U . . .
 C19 C 0.0651(3) 0.5941(4) 0.45498(19) 0.0721(9) Uani 1 1 d . . . . .
 H19 H -0.005575 0.611824 0.440532 0.086 Uiso 1 1 calc R U . . .
 C20 C 0.1299(4) 0.6709(4) 0.5132(2) 0.0809(11) Uani 1 1 d . . . . .
 H20 H 0.104044 0.741950 0.538188 0.097 Uiso 1 1 calc R U . . .
 C21 C 0.2322(4) 0.6439(4) 0.53474(18) 0.0750(10) Uani 1 1 d . . . . .
 H21 H 0.276334 0.695778 0.575466 0.090 Uiso 1 1 calc R U . . .
 C22 C 0.2731(2) 0.5404(3) 0.49747(16) 0.0593(7) Uani 1 1 d . . . . .
 H22 H 0.344145 0.524995 0.512660 0.071 Uiso 1 1 calc R U . . .
 C23 C 0.5613(2) 0.4478(3) 0.19530(15) 0.0484(6) Uani 1 1 d . . . . .
 C24 C 0.6660(2) 0.4261(3) 0.23630(17) 0.0562(7) Uani 1 1 d . . . . .
 H24 H 0.689117 0.440435 0.289739 0.067 Uiso 1 1 calc R U . . .
 C25 C 0.7355(3) 0.3835(3) 0.1984(2) 0.0680(9) Uani 1 1 d . . . . .
 H25 H 0.804674 0.371143 0.226898 0.082 Uiso 1 1 calc R U . . .
 C26 C 0.7046(3) 0.3595(4) 0.1205(2) 0.0761(10) Uani 1 1 d . . . . .
 H26 H 0.751922 0.331804 0.095498 0.091 Uiso 1 1 calc R U . . .
 C27 C 0.6019(3) 0.3773(4) 0.0797(2) 0.0750(10) Uani 1 1 d . . . . .
 H27 H 0.579579 0.359840 0.026561 0.090 Uiso 1 1 calc R U . . .
 C28 C 0.5314(2) 0.4201(3) 0.11569(17) 0.0614(8) Uani 1 1 d . . . . .
 H28 H 0.462357 0.430898 0.086403 0.074 Uiso 1 1 calc R U . . .
 C8 C 0.4102(3) 0.4300(4) 0.3935(2) 0.0540(12) Uani 0.751(7) 1 d D U P A 1
 H8 H 0.401286 0.525870 0.404205 0.065 Uiso 0.751(7) 1 calc R U P A 1
 C9 C 0.4727(3) 0.3992(4) 0.3515(2) 0.0558(12) Uani 0.751(7) 1 d D U P A 1
 H9 H 0.488656 0.304007 0.345022 0.067 Uiso 0.751(7) 1 calc R U P A 1
 C8A C 0.4399(6) 0.3412(12) 0.3907(6) 0.059(4) Uani 0.249(7) 1 d D U P A 2
 H8A H 0.494938 0.277161 0.400763 0.071 Uiso 0.249(7) 1 calc R U P A 2
 C9A C 0.4355(6) 0.4563(12) 0.3456(7) 0.062(4) Uani 0.249(7) 1 d D U P A 2
 H9A H 0.373173 0.506100 0.331618 0.074 Uiso 0.249(7) 1 calc R U P A 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 2.059(3) . ?
 Fe1 C2 2.051(3) . ?
 Fe1 C3 2.037(3) . ?
 Fe1 C4 2.039(3) . ?
 Fe1 C5 2.046(2) . ?
 Fe1 C12 2.054(3) . ?
 Fe1 C13 2.054(3) . ?
 Fe1 C14 2.041(2) . ?
 Fe1 C15 2.031(3) . ?
 Fe1 C16 2.039(3) . ?
 N1 C6 1.445(4) . ?
 N1 C7 1.443(4) . ?
 N1 C17 1.377(3) . ?
 N2 C10 1.456(4) . ?
 N2 C11 1.447(4) . ?
 N2 C23 1.381(3) . ?
 C1 C2 1.415(4) . ?
 C1 C5 1.417(4) . ?
 C1 C6 1.507(4) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.409(5) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.407(5) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.408(4) . ?
 C5 H5 0.9300 . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C7 H7AA 0.9700 . ?
 C7 H7AB 0.9700 . ?
 C7 H7BC 0.9700 . ?
 C7 H7BD 0.9700 . ?
 C7 C8 1.503(3) . ?
 C7 C8A 1.501(3) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 H10C 0.9700 . ?
 C10 H10D 0.9700 . ?
 C10 C9 1.500(3) . ?
 C10 C9A 1.502(3) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.511(4) . ?
 C12 C13 1.419(4) . ?
 C12 C16 1.414(4) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.412(4) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.406(4) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.415(4) . ?
 C16 H16 0.9300 . ?
 C17 C18 1.393(4) . ?
 C17 C22 1.401(4) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.376(4) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.352(5) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.347(5) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.389(5) . ?
 C22 H22 0.9300 . ?
 C23 C24 1.403(4) . ?
 C23 C28 1.395(4) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.385(4) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.360(5) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.374(5) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.374(4) . ?
 C28 H28 0.9300 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.3351(19) . ?
 C9 H9 0.9300 . ?
 C8A H8A 0.9300 . ?
 C8A C9A 1.339(2) . ?
 C9A H9A 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
 C2 Fe1 C1 40.26(11) . . ?
 C2 Fe1 C12 165.87(12) . . ?
 C2 Fe1 C13 152.34(12) . . ?
 C3 Fe1 C1 68.10(13) . . ?
 C3 Fe1 C2 40.32(14) . . ?
 C3 Fe1 C4 40.39(14) . . ?
 C3 Fe1 C5 67.94(13) . . ?
 C3 Fe1 C12 152.43(14) . . ?
 C3 Fe1 C13 119.37(13) . . ?
 C3 Fe1 C14 108.68(13) . . ?
 C3 Fe1 C16 166.10(14) . . ?
 C4 Fe1 C1 67.93(12) . . ?
 C4 Fe1 C2 67.57(14) . . ?
 C4 Fe1 C5 40.32(12) . . ?
 C4 Fe1 C12 119.00(13) . . ?
 C4 Fe1 C13 109.80(12) . . ?
 C4 Fe1 C14 129.27(12) . . ?
 C5 Fe1 C1 40.38(10) . . ?
 C5 Fe1 C2 67.54(12) . . ?
 C5 Fe1 C12 108.59(12) . . ?
 C5 Fe1 C13 129.49(12) . . ?
 C12 Fe1 C1 128.09(11) . . ?
 C12 Fe1 C13 40.41(11) . . ?
 C13 Fe1 C1 166.65(11) . . ?
 C14 Fe1 C1 151.21(12) . . ?
 C14 Fe1 C2 118.50(12) . . ?
 C14 Fe1 C5 167.22(12) . . ?
 C14 Fe1 C12 68.31(11) . . ?
 C14 Fe1 C13 40.32(11) . . ?
 C15 Fe1 C1 117.66(11) . . ?
 C15 Fe1 C2 108.18(13) . . ?
 C15 Fe1 C3 128.31(14) . . ?
 C15 Fe1 C4 166.67(13) . . ?
 C15 Fe1 C5 151.30(12) . . ?
 C15 Fe1 C12 68.25(11) . . ?
 C15 Fe1 C13 67.67(12) . . ?
 C15 Fe1 C14 40.41(11) . . ?
 C15 Fe1 C16 40.70(11) . . ?
 C16 Fe1 C1 107.66(11) . . ?
 C16 Fe1 C2 128.10(13) . . ?
 C16 Fe1 C4 151.82(13) . . ?
 C16 Fe1 C5 118.08(11) . . ?
 C16 Fe1 C12 40.44(11) . . ?
 C16 Fe1 C13 67.72(12) . . ?
 C16 Fe1 C14 68.22(11) . . ?
 C7 N1 C6 119.4(2) . . ?
 C17 N1 C6 120.7(2) . . ?
 C17 N1 C7 119.8(2) . . ?
 C11 N2 C10 115.9(2) . . ?
 C23 N2 C10 122.8(3) . . ?
 C23 N2 C11 120.8(2) . . ?
 C2 C1 Fe1 69.54(15) . . ?
 C2 C1 C5 107.1(3) . . ?
 C2 C1 C6 124.4(3) . . ?
 C5 C1 Fe1 69.29(15) . . ?
 C5 C1 C6 128.4(3) . . ?
 C6 C1 Fe1 129.5(2) . . ?
 Fe1 C2 H2 126.4 . . ?
 C1 C2 Fe1 70.20(16) . . ?
 C1 C2 H2 125.7 . . ?
 C3 C2 Fe1 69.33(17) . . ?
 C3 C2 C1 108.7(3) . . ?
 C3 C2 H2 125.7 . . ?
 Fe1 C3 H3 125.2 . . ?
 C2 C3 Fe1 70.35(17) . . ?
 C2 C3 H3 126.1 . . ?
 C4 C3 Fe1 69.86(18) . . ?
 C4 C3 C2 107.7(3) . . ?
 C4 C3 H3 126.1 . . ?
 Fe1 C4 H4 125.9 . . ?
 C3 C4 Fe1 69.74(17) . . ?
 C3 C4 H4 125.9 . . ?
 C3 C4 C5 108.3(3) . . ?
 C5 C4 Fe1 70.11(16) . . ?
 C5 C4 H4 125.9 . . ?
 Fe1 C5 H5 125.8 . . ?
 C1 C5 Fe1 70.32(14) . . ?
 C1 C5 H5 125.9 . . ?
 C4 C5 Fe1 69.57(15) . . ?
 C4 C5 C1 108.3(3) . . ?
 C4 C5 H5 125.9 . . ?
 N1 C6 C1 115.4(2) . . ?
 N1 C6 H6A 108.4 . . ?
 N1 C6 H6B 108.4 . . ?
 C1 C6 H6A 108.4 . . ?
 C1 C6 H6B 108.4 . . ?
 H6A C6 H6B 107.5 . . ?
 N1 C7 H7AA 109.9 . . ?
 N1 C7 H7AB 109.9 . . ?
 N1 C7 H7BC 103.7 . . ?
 N1 C7 H7BD 103.7 . . ?
 N1 C7 C8 108.8(2) . . ?
 N1 C7 C8A 134.1(4) . . ?
 H7AA C7 H7AB 108.3 . . ?
 H7BC C7 H7BD 105.3 . . ?
 C8 C7 H7AA 109.9 . . ?
 C8 C7 H7AB 109.9 . . ?
 C8A C7 H7BC 103.7 . . ?
 C8A C7 H7BD 103.7 . . ?
 N2 C10 H10A 109.4 . . ?
 N2 C10 H10B 109.4 . . ?
 N2 C10 H10C 109.4 . . ?
 N2 C10 H10D 109.4 . . ?
 N2 C10 C9 111.1(3) . . ?
 N2 C10 C9A 111.3(5) . . ?
 H10A C10 H10B 108.0 . . ?
 H10C C10 H10D 108.0 . . ?
 C9 C10 H10A 109.4 . . ?
 C9 C10 H10B 109.4 . . ?
 C9A C10 H10C 109.4 . . ?
 C9A C10 H10D 109.4 . . ?
 N2 C11 H11A 108.1 . . ?
 N2 C11 H11B 108.1 . . ?
 N2 C11 C12 116.7(3) . . ?
 H11A C11 H11B 107.3 . . ?
 C12 C11 H11A 108.1 . . ?
 C12 C11 H11B 108.1 . . ?
 C11 C12 Fe1 128.07(19) . . ?
 C13 C12 Fe1 69.82(15) . . ?
 C13 C12 C11 124.2(3) . . ?
 C16 C12 Fe1 69.21(15) . . ?
 C16 C12 C11 128.6(3) . . ?
 C16 C12 C13 107.2(2) . . ?
 Fe1 C13 H13 126.8 . . ?
 C12 C13 Fe1 69.77(15) . . ?
 C12 C13 H13 125.7 . . ?
 C14 C13 Fe1 69.35(15) . . ?
 C14 C13 C12 108.6(3) . . ?
 C14 C13 H13 125.7 . . ?
 Fe1 C14 H14 125.7 . . ?
 C13 C14 Fe1 70.32(15) . . ?
 C13 C14 H14 126.2 . . ?
 C15 C14 Fe1 69.39(14) . . ?
 C15 C14 C13 107.6(2) . . ?
 C15 C14 H14 126.2 . . ?
 Fe1 C15 H15 125.6 . . ?
 C14 C15 Fe1 70.20(15) . . ?
 C14 C15 H15 125.8 . . ?
 C14 C15 C16 108.4(3) . . ?
 C16 C15 Fe1 69.94(15) . . ?
 C16 C15 H15 125.8 . . ?
 Fe1 C16 H16 125.9 . . ?
 C12 C16 Fe1 70.35(15) . . ?
 C12 C16 C15 108.2(3) . . ?
 C12 C16 H16 125.9 . . ?
 C15 C16 Fe1 69.36(15) . . ?
 C15 C16 H16 125.9 . . ?
 N1 C17 C18 121.3(2) . . ?
 N1 C17 C22 122.2(3) . . ?
 C18 C17 C22 116.5(3) . . ?
 C17 C18 H18 119.3 . . ?
 C19 C18 C17 121.5(3) . . ?
 C19 C18 H18 119.3 . . ?
 C18 C19 H19 119.6 . . ?
 C20 C19 C18 120.9(3) . . ?
 C20 C19 H19 119.6 . . ?
 C19 C20 H20 120.2 . . ?
 C21 C20 C19 119.5(3) . . ?
 C21 C20 H20 120.2 . . ?
 C20 C21 H21 119.3 . . ?
 C20 C21 C22 121.5(3) . . ?
 C22 C21 H21 119.3 . . ?
 C17 C22 H22 119.9 . . ?
 C21 C22 C17 120.2(3) . . ?
 C21 C22 H22 119.9 . . ?
 N2 C23 C24 122.3(3) . . ?
 N2 C23 C28 121.3(3) . . ?
 C28 C23 C24 116.4(3) . . ?
 C23 C24 H24 119.5 . . ?
 C25 C24 C23 121.0(3) . . ?
 C25 C24 H24 119.5 . . ?
 C24 C25 H25 119.3 . . ?
 C26 C25 C24 121.4(3) . . ?
 C26 C25 H25 119.3 . . ?
 C25 C26 H26 120.8 . . ?
 C25 C26 C27 118.3(3) . . ?
 C27 C26 H26 120.8 . . ?
 C26 C27 H27 119.2 . . ?
 C28 C27 C26 121.5(3) . . ?
 C28 C27 H27 119.2 . . ?
 C23 C28 H28 119.4 . . ?
 C27 C28 C23 121.3(3) . . ?
 C27 C28 H28 119.4 . . ?
 C7 C8 H8 118.1 . . ?
 C9 C8 C7 123.8(3) . . ?
 C9 C8 H8 118.1 . . ?
 C10 C9 H9 119.5 . . ?
 C8 C9 C10 121.0(3) . . ?
 C8 C9 H9 119.5 . . ?
 C7 C8A H8A 121.1 . . ?
 C9A C8A C7 117.8(4) . . ?
 C9A C8A H8A 121.1 . . ?
 C10 C9A H9A 115.7 . . ?
 C8A C9A C10 128.7(6) . . ?
 C8A C9A H9A 115.7 . . ?

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 -58.8(2) . . . . ?
 Fe1 C1 C5 C4 59.42(19) . . . . ?
 Fe1 C1 C6 N1 104.3(3) . . . . ?
 Fe1 C2 C3 C4 -60.2(2) . . . . ?
 Fe1 C3 C4 C5 -59.7(2) . . . . ?
 Fe1 C4 C5 C1 -59.90(19) . . . . ?
 Fe1 C12 C13 C14 -58.61(18) . . . . ?
 Fe1 C12 C16 C15 59.27(18) . . . . ?
 Fe1 C13 C14 C15 -59.61(18) . . . . ?
 Fe1 C14 C15 C16 -59.76(18) . . . . ?
 Fe1 C15 C16 C12 -59.89(18) . . . . ?
 N1 C7 C8 C9 -125.7(4) . . . . ?
 N1 C7 C8A C9A 30.5(15) . . . . ?
 N1 C17 C18 C19 179.2(3) . . . . ?
 N1 C17 C22 C21 -178.8(3) . . . . ?
 N2 C10 C9 C8 -123.1(4) . . . . ?
 N2 C10 C9A C8A 110.1(13) . . . . ?
 N2 C11 C12 Fe1 123.3(3) . . . . ?
 N2 C11 C12 C13 -146.6(3) . . . . ?
 N2 C11 C12 C16 30.6(4) . . . . ?
 N2 C23 C24 C25 -177.8(3) . . . . ?
 N2 C23 C28 C27 178.2(3) . . . . ?
 C1 C2 C3 Fe1 59.36(19) . . . . ?
 C1 C2 C3 C4 -0.8(3) . . . . ?
 C2 C1 C5 Fe1 -59.54(18) . . . . ?
 C2 C1 C5 C4 -0.1(3) . . . . ?
 C2 C1 C6 N1 -164.8(2) . . . . ?
 C2 C3 C4 Fe1 60.5(2) . . . . ?
 C2 C3 C4 C5 0.7(3) . . . . ?
 C3 C4 C5 Fe1 59.5(2) . . . . ?
 C3 C4 C5 C1 -0.4(3) . . . . ?
 C5 C1 C2 Fe1 59.38(18) . . . . ?
 C5 C1 C2 C3 0.6(3) . . . . ?
 C5 C1 C6 N1 10.4(4) . . . . ?
 C6 N1 C7 C8 97.5(3) . . . . ?
 C6 N1 C7 C8A 66.7(8) . . . . ?
 C6 N1 C17 C18 7.2(4) . . . . ?
 C6 N1 C17 C22 -173.0(2) . . . . ?
 C6 C1 C2 Fe1 -124.5(3) . . . . ?
 C6 C1 C2 C3 176.7(3) . . . . ?
 C6 C1 C5 Fe1 124.6(3) . . . . ?
 C6 C1 C5 C4 -176.0(3) . . . . ?
 C7 N1 C6 C1 -113.5(3) . . . . ?
 C7 N1 C17 C18 -176.6(2) . . . . ?
 C7 N1 C17 C22 3.3(4) . . . . ?
 C7 C8 C9 C10 172.9(3) . . . . ?
 C7 C8A C9A C10 170.0(9) . . . . ?
 C10 N2 C11 C12 -110.1(3) . . . . ?
 C10 N2 C23 C24 -4.5(4) . . . . ?
 C10 N2 C23 C28 175.8(3) . . . . ?
 C11 N2 C10 C9 81.6(4) . . . . ?
 C11 N2 C10 C9A 51.8(6) . . . . ?
 C11 N2 C23 C24 167.2(3) . . . . ?
 C11 N2 C23 C28 -12.4(4) . . . . ?
 C11 C12 C13 Fe1 -123.0(3) . . . . ?
 C11 C12 C13 C14 178.4(2) . . . . ?
 C11 C12 C16 Fe1 122.7(3) . . . . ?
 C11 C12 C16 C15 -178.0(3) . . . . ?
 C12 C13 C14 Fe1 58.87(18) . . . . ?
 C12 C13 C14 C15 -0.7(3) . . . . ?
 C13 C12 C16 Fe1 -59.75(18) . . . . ?
 C13 C12 C16 C15 -0.5(3) . . . . ?
 C13 C14 C15 Fe1 60.20(18) . . . . ?
 C13 C14 C15 C16 0.4(3) . . . . ?
 C14 C15 C16 Fe1 59.92(18) . . . . ?
 C14 C15 C16 C12 0.0(3) . . . . ?
 C16 C12 C13 Fe1 59.36(18) . . . . ?
 C16 C12 C13 C14 0.8(3) . . . . ?
 C17 N1 C6 C1 62.8(3) . . . . ?
 C17 N1 C7 C8 -78.8(3) . . . . ?
 C17 N1 C7 C8A -109.6(7) . . . . ?
 C17 C18 C19 C20 0.6(5) . . . . ?
 C18 C17 C22 C21 1.0(4) . . . . ?
 C18 C19 C20 C21 -0.8(5) . . . . ?
 C19 C20 C21 C22 1.2(5) . . . . ?
 C20 C21 C22 C17 -1.3(5) . . . . ?
 C22 C17 C18 C19 -0.7(4) . . . . ?
 C23 N2 C10 C9 -106.2(3) . . . . ?
 C23 N2 C10 C9A -136.0(5) . . . . ?
 C23 N2 C11 C12 77.6(4) . . . . ?
 C23 C24 C25 C26 -0.9(5) . . . . ?
 C24 C23 C28 C27 -1.5(4) . . . . ?
 C24 C25 C26 C27 -0.6(5) . . . . ?
 C25 C26 C27 C28 0.9(6) . . . . ?
 C26 C27 C28 C23 0.1(5) . . . . ?
 C28 C23 C24 C25 1.9(4) . . . . ?

_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  1.293
_oxdiff_exptl_absorpt_empirical_full_min  0.828
