data_exp_299
_audit_creation_date               2020-08-06
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number       '2016/6'
_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           'C15 H21 Fe O6'
_chemical_formula_sum              'C15 H21 Fe O6'
_chemical_formula_weight           353.17
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C15 H21 Fe1 O6'
_chemical_oxdiff_usercomment       'Dylan Sotir Chem 110'
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'
 '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                     15.4883(9)
_cell_length_b                     13.6013(7)
_cell_length_c                     16.6081(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3498.7(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      5671
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        23.0480
_cell_measurement_theta_min        2.4400
_shelx_estimated_absorpt_T_max     0.895
_shelx_estimated_absorpt_T_min     0.827
_exptl_absorpt_coefficient_mu      0.885
_exptl_absorpt_correction_T_max    0.910
_exptl_absorpt_correction_T_min    0.845
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
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              'clear red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.341
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1480
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 5 3 0 0.0591
 -5 -3 0 0.0983
 3 0 5 0.0875
 3 -5 0 0.0964
 -3 5 0 0.1176
 -5 5 -2 0.1007
 2 3 5 0.0811
 0 0 -1 0.0370
 0 0 1 0.0711
 -3 0 5 0.0807
 5 -2 0 0.0944
 -5 3 0 0.1033
 0 -5 2 0.1029
 2 5 -3 0.0685

_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.223
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.128
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
 5.0077 3.0034 0.0067 0.1202 -0.2337 -0.0899
 -5.0077 -3.0034 -0.0067 -0.1202 0.2337 0.0899
 2.9943 0.0011 5.0091 0.2497 0.0113 -0.0461
 3.0006 -5.0040 0.0019 0.1249 0.0013 0.2670
 -3.0006 5.0040 -0.0019 -0.1249 -0.0013 -0.2670
 -4.9992 5.0035 -2.0064 -0.2477 0.0216 -0.2569
 1.9948 3.0036 5.0089 0.1977 -0.0169 -0.1981
 0.0019 -0.0001 -1.0011 -0.0327 -0.0228 0.0154
 -0.0019 0.0001 1.0011 0.0327 0.0228 -0.0154
 -3.0129 0.0002 5.0022 0.0775 0.2168 -0.1082
 5.0047 -2.0011 0.0051 0.1590 -0.1296 0.1461
 -5.0042 3.0020 -0.0048 -0.1668 0.1088 -0.1933
 -0.0067 -5.0042 2.0007 0.1042 0.1497 0.2052
 2.0109 5.0044 -2.9995 -0.0796 -0.2410 -0.1690

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1365
_diffrn_reflns_av_unetI/netI       0.0579
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              51732
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.103
_diffrn_reflns_theta_min           2.340
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   75.00    --   20.00  54.00-120.00  368
  2  ω    -74.00 110.00   0.50   75.00    --   20.00  54.00   0.00  368
  3  ω    -74.00 110.00   0.50   75.00    --   20.00  54.00-180.00  368
  4  ω    -74.00 110.00   0.50   75.00    --   20.00  54.00 120.00  368
  5  ω    -74.00 110.00   0.50   75.00    --   20.00  54.00 -60.00  368
  6  ω    -74.00  36.00   0.50   75.00    --   20.00  54.00  60.00  220
;
_diffrn_measurement_device         'two-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Mini II'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0286303000
_diffrn_orient_matrix_UB_12        -0.0077839000
_diffrn_orient_matrix_UB_13        0.0327312000
_diffrn_orient_matrix_UB_21        -0.0342346000
_diffrn_orient_matrix_UB_22        -0.0207769000
_diffrn_orient_matrix_UB_23        0.0227260000
_diffrn_orient_matrix_UB_31        0.0103566000
_diffrn_orient_matrix_UB_32        -0.0471618000
_diffrn_orient_matrix_UB_33        -0.0153871000
_diffrn_oxdiff_digest_frames
;
012217ccd44d7f8f2e856b8527cf739c5002060e285
;
_diffrn_oxdiff_digest_hkl
;
01fb74f9c69777bedb761336452e26c5d661bc
;
_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                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2065
_reflns_number_total               3851
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       27.04
_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 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.182
_refine_diff_density_min           -0.184
_refine_diff_density_rms           0.051
_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       205
_refine_ls_number_reflns           3851
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1162
_refine_ls_R_factor_gt             0.0519
_refine_ls_restrained_S_all        1.010
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0515P)²+0.3414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1053
_refine_ls_wR_factor_ref           0.1251
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_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 0.35718(3) 0.26895(3) 0.25401(2) 0.04861(17) Uani 1 1 d . . . . .
 O1 O 0.45549(14) 0.17401(15) 0.25017(13) 0.0637(6) Uani 1 1 d . . . . .
 O2 O 0.42368(16) 0.35260(15) 0.17852(12) 0.0636(6) Uani 1 1 d . . . . .
 O3 O 0.29763(15) 0.19529(14) 0.16699(12) 0.0626(6) Uani 1 1 d . . . . .
 O4 O 0.26234(15) 0.36705(14) 0.24868(14) 0.0620(6) Uani 1 1 d . . . . .
 O5 O 0.29770(14) 0.18012(14) 0.33241(13) 0.0617(6) Uani 1 1 d . . . . .
 O6 O 0.40577(15) 0.33901(15) 0.34951(13) 0.0651(6) Uani 1 1 d . . . . .
 C1 C 0.5852(2) 0.0910(3) 0.2206(3) 0.0895(13) Uani 1 1 d . . . . .
 H1A H 0.579031 0.064075 0.273718 0.134 Uiso 1 1 calc GR . . . .
 H1B H 0.643845 0.111353 0.212421 0.134 Uiso 1 1 calc GR . . . .
 H1C H 0.570216 0.041889 0.181457 0.134 Uiso 1 1 calc GR . . . .
 C2 C 0.5260(2) 0.1784(2) 0.2114(2) 0.0576(9) Uani 1 1 d . . . . .
 C3 C 0.5480(2) 0.2570(3) 0.1622(2) 0.0724(11) Uani 1 1 d . . . . .
 H3 H 0.601364 0.254379 0.136654 0.087 Uiso 1 1 calc R . . . .
 C4 C 0.4977(3) 0.3384(2) 0.14807(19) 0.0653(10) Uani 1 1 d . . . . .
 C5 C 0.5277(3) 0.4191(3) 0.0914(2) 0.1079(15) Uani 1 1 d . . . . .
 H5A H 0.495183 0.416001 0.042261 0.162 Uiso 1 1 calc GR . . . .
 H5B H 0.587966 0.410410 0.079704 0.162 Uiso 1 1 calc GR . . . .
 H5C H 0.519082 0.482030 0.116349 0.162 Uiso 1 1 calc GR . . . .
 C6 C 0.1937(3) 0.1345(3) 0.0772(3) 0.1215(17) Uani 1 1 d . . . . .
 H6A H 0.233553 0.129575 0.033047 0.182 Uiso 1 1 calc GR . . . .
 H6B H 0.137724 0.152175 0.057148 0.182 Uiso 1 1 calc GR . . . .
 H6C H 0.190285 0.072268 0.104315 0.182 Uiso 1 1 calc GR . . . .
 C7 C 0.2248(3) 0.2124(3) 0.1356(2) 0.0702(10) Uani 1 1 d . . . . .
 C8 C 0.1755(3) 0.2939(3) 0.1508(2) 0.0823(11) Uani 1 1 d . . . . .
 H8 H 0.123598 0.299618 0.123141 0.099 Uiso 1 1 calc R . . . .
 C9 C 0.1967(2) 0.3691(2) 0.2043(2) 0.0623(9) Uani 1 1 d . . . . .
 C10 C 0.1388(2) 0.4570(3) 0.2114(3) 0.0962(13) Uani 1 1 d . . . . .
 H10A H 0.144760 0.485287 0.264092 0.144 Uiso 1 1 calc GR . . . .
 H10B H 0.079925 0.437208 0.203233 0.144 Uiso 1 1 calc GR . . . .
 H10C H 0.154538 0.504772 0.171506 0.144 Uiso 1 1 calc GR . . . .
 C11 C 0.2614(3) 0.0881(2) 0.4481(2) 0.1023(14) Uani 1 1 d . . . . .
 H11A H 0.203070 0.108249 0.458497 0.153 Uiso 1 1 calc GR . . . .
 H11B H 0.289321 0.072033 0.497998 0.153 Uiso 1 1 calc GR . . . .
 H11C H 0.261251 0.031504 0.413600 0.153 Uiso 1 1 calc GR . . . .
 C12 C 0.3096(2) 0.1708(2) 0.4075(2) 0.0621(9) Uani 1 1 d . . . . .
 C13 C 0.3602(3) 0.2332(3) 0.4530(2) 0.0801(11) Uani 1 1 d . . . . .
 H13 H 0.365685 0.219563 0.507595 0.096 Uiso 1 1 calc R . . . .
 C14 C 0.4037(2) 0.3148(3) 0.4233(2) 0.0645(9) Uani 1 1 d . . . . .
 C15 C 0.4507(3) 0.3839(3) 0.4798(2) 0.1064(16) Uani 1 1 d . . . . .
 H15A H 0.509342 0.362491 0.486029 0.160 Uiso 1 1 calc GR . . . .
 H15B H 0.422528 0.383842 0.531302 0.160 Uiso 1 1 calc GR . . . .
 H15C H 0.449911 0.449230 0.457884 0.160 Uiso 1 1 calc GR . . . .


_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 O1 1.997(2) . ?
 Fe1 O2 1.982(2) . ?
 Fe1 O3 1.986(2) . ?
 Fe1 O4 1.986(2) . ?
 Fe1 O5 2.0009(19) . ?
 Fe1 O6 1.998(2) . ?
 O1 C2 1.269(4) . ?
 O2 C4 1.268(4) . ?
 O3 C7 1.264(4) . ?
 O4 C9 1.255(4) . ?
 O5 C12 1.267(4) . ?
 O6 C14 1.269(4) . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C1 C2 1.510(4) . ?
 C2 C3 1.388(4) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.374(4) . ?
 C4 C5 1.520(4) . ?
 C5 H5A 0.9600 . ?
 C5 H5B 0.9600 . ?
 C5 H5C 0.9600 . ?
 C6 H6A 0.9600 . ?
 C6 H6B 0.9600 . ?
 C6 H6C 0.9600 . ?
 C6 C7 1.515(4) . ?
 C7 C8 1.370(5) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.393(4) . ?
 C9 C10 1.500(4) . ?
 C10 H10A 0.9600 . ?
 C10 H10B 0.9600 . ?
 C10 H10C 0.9600 . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C11 C12 1.508(4) . ?
 C12 C13 1.380(4) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.388(4) . ?
 C14 C15 1.515(4) . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 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
 O1 Fe1 O5 88.94(9) . . ?
 O2 Fe1 O1 87.41(9) . . ?
 O2 Fe1 O3 94.05(9) . . ?
 O2 Fe1 O4 88.31(9) . . ?
 O2 Fe1 O5 176.06(9) . . ?
 O2 Fe1 O6 91.87(9) . . ?
 O3 Fe1 O1 90.27(9) . . ?
 O3 Fe1 O4 87.88(9) . . ?
 O3 Fe1 O5 87.43(9) . . ?
 O3 Fe1 O6 173.50(10) . . ?
 O4 Fe1 O1 175.20(9) . . ?
 O4 Fe1 O5 95.40(9) . . ?
 O4 Fe1 O6 89.63(9) . . ?
 O6 Fe1 O1 92.67(10) . . ?
 O6 Fe1 O5 86.84(9) . . ?
 C2 O1 Fe1 129.9(2) . . ?
 C4 O2 Fe1 129.4(2) . . ?
 C7 O3 Fe1 128.5(2) . . ?
 C9 O4 Fe1 129.7(2) . . ?
 C12 O5 Fe1 129.4(2) . . ?
 C14 O6 Fe1 129.3(2) . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 O1 C2 C1 115.7(3) . . ?
 O1 C2 C3 123.2(3) . . ?
 C3 C2 C1 121.1(3) . . ?
 C2 C3 H3 117.2 . . ?
 C4 C3 C2 125.6(3) . . ?
 C4 C3 H3 117.2 . . ?
 O2 C4 C3 124.6(3) . . ?
 O2 C4 C5 114.5(3) . . ?
 C3 C4 C5 121.0(4) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C7 C6 H6A 109.5 . . ?
 C7 C6 H6B 109.5 . . ?
 C7 C6 H6C 109.5 . . ?
 O3 C7 C6 114.8(3) . . ?
 O3 C7 C8 124.7(3) . . ?
 C8 C7 C6 120.5(4) . . ?
 C7 C8 H8 117.2 . . ?
 C7 C8 C9 125.5(3) . . ?
 C9 C8 H8 117.2 . . ?
 O4 C9 C8 123.3(3) . . ?
 O4 C9 C10 117.1(3) . . ?
 C8 C9 C10 119.6(4) . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C9 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C12 C11 H11A 109.5 . . ?
 C12 C11 H11B 109.5 . . ?
 C12 C11 H11C 109.5 . . ?
 O5 C12 C11 116.3(3) . . ?
 O5 C12 C13 124.0(3) . . ?
 C13 C12 C11 119.7(3) . . ?
 C12 C13 H13 117.5 . . ?
 C12 C13 C14 124.9(3) . . ?
 C14 C13 H13 117.5 . . ?
 O6 C14 C13 124.2(3) . . ?
 O6 C14 C15 115.1(3) . . ?
 C13 C14 C15 120.6(3) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 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 O1 C2 C1 -178.1(2) . . . . ?
 Fe1 O1 C2 C3 0.8(5) . . . . ?
 Fe1 O2 C4 C3 0.6(5) . . . . ?
 Fe1 O2 C4 C5 179.4(2) . . . . ?
 Fe1 O3 C7 C6 -173.1(2) . . . . ?
 Fe1 O3 C7 C8 7.3(5) . . . . ?
 Fe1 O4 C9 C8 4.3(5) . . . . ?
 Fe1 O4 C9 C10 -176.6(2) . . . . ?
 Fe1 O5 C12 C11 -172.8(2) . . . . ?
 Fe1 O5 C12 C13 9.7(5) . . . . ?
 Fe1 O6 C14 C13 -4.1(5) . . . . ?
 Fe1 O6 C14 C15 177.6(3) . . . . ?
 O1 C2 C3 C4 -0.8(6) . . . . ?
 O3 C7 C8 C9 -1.7(6) . . . . ?
 O5 C12 C13 C14 1.1(6) . . . . ?
 C1 C2 C3 C4 178.0(3) . . . . ?
 C2 C3 C4 O2 0.1(6) . . . . ?
 C2 C3 C4 C5 -178.6(3) . . . . ?
 C6 C7 C8 C9 178.7(4) . . . . ?
 C7 C8 C9 O4 -4.4(6) . . . . ?
 C7 C8 C9 C10 176.5(4) . . . . ?
 C11 C12 C13 C14 -176.3(3) . . . . ?
 C12 C13 C14 O6 -4.0(6) . . . . ?
 C12 C13 C14 C15 174.2(3) . . . . ?


_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  1.399
_oxdiff_exptl_absorpt_empirical_full_min  0.739
