#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:12:10 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708519
loop_
_publ_author_name
'Casper, Larissa Alina'
'Ebel, Viktoria'
'Linseis, Michael'
'Winter, Rainer'
_publ_section_title
;
 Five Shades of Green: Substituent Influence on the (Spectro-)
 Electrochemical Properties of Diferrocenylphenyl Methylium Dyes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03009D
_journal_year                    2021
_chemical_formula_moiety         'C28 H26 Fe2 O2'
_chemical_formula_sum            'C28 H26 Fe2 O2'
_chemical_formula_weight         506.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-17
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                112.121(9)
_cell_angle_beta                 96.839(9)
_cell_angle_gamma                101.771(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2870(9)
_cell_length_b                   10.1320(11)
_cell_length_c                   12.9067(16)
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.21
_cell_volume                     1075.4(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
 360 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       fragment
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+0.3807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4206
_reflns_number_total             4548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03009d2.cif
_cod_data_source_block           velc1
_cod_database_code               7708519
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.16713(3) 1.06040(2) 0.16760(2) 0.01802(8) Uani 1 1 d . . . . .
Fe2 Fe 0.18096(2) 0.72590(2) 0.29643(2) 0.01680(8) Uani 1 1 d . . . . .
O1 O -0.07633(14) 0.92851(12) 0.37947(9) 0.0194(2) Uani 1 1 d . . . . .
H1 H -0.008(3) 0.917(2) 0.4021(19) 0.023 Uiso 1 1 d R . . . .
O2 O -0.53851(14) 0.30396(13) 0.26469(10) 0.0242(3) Uani 1 1 d . . . . .
C1 C -0.13197(18) 0.81103(17) 0.26623(12) 0.0172(3) Uani 1 1 d . . . . .
C2 C -0.21666(17) 0.87061(17) 0.19379(13) 0.0174(3) Uani 1 1 d . . . . .
C3 C -0.32450(18) 0.95139(18) 0.22675(14) 0.0199(3) Uani 1 1 d . . . . .
H3 H -0.346460 0.987793 0.300787 0.024 Uiso 1 1 calc R . . . .
C4 C -0.39401(19) 0.96827(19) 0.12928(14) 0.0230(3) Uani 1 1 d . . . . .
H4 H -0.469483 1.018543 0.127350 0.028 Uiso 1 1 calc R . . . .
C5 C -0.3301(2) 0.89633(18) 0.03540(14) 0.0228(3) Uani 1 1 d . . . . .
H5 H -0.355752 0.889812 -0.040178 0.027 Uiso 1 1 calc R . . . .
C6 C -0.22090(19) 0.83595(17) 0.07514(13) 0.0196(3) Uani 1 1 d . . . . .
H6 H -0.161152 0.781928 0.030449 0.024 Uiso 1 1 calc R . . . .
C7 C 0.0300(2) 1.20226(18) 0.27694(14) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.087622 1.187988 0.335821 0.029 Uiso 1 1 calc R . . . .
C8 C 0.0467(2) 1.15658(18) 0.16143(14) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.117593 1.106469 0.129673 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0612(2) 1.19915(19) 0.10184(15) 0.0245(3) Uani 1 1 d . . . . .
H9 H -0.075006 1.182395 0.023336 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1452(2) 1.27136(18) 0.18047(15) 0.0249(3) Uani 1 1 d . . . . .
H10 H -0.224710 1.311131 0.163771 0.030 Uiso 1 1 calc R . . . .
C11 C -0.0883(2) 1.27300(18) 0.28866(14) 0.0245(3) Uani 1 1 d . . . . .
H11 H -0.123316 1.314275 0.356881 0.029 Uiso 1 1 calc R . . . .
C12 C -0.00210(18) 0.76305(17) 0.21681(12) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.00616(19) 0.61495(18) 0.15608(13) 0.0200(3) Uani 1 1 d . . . . .
H13 H -0.069348 0.527190 0.140899 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1467(2) 0.6217(2) 0.12239(13) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.181191 0.539155 0.080761 0.029 Uiso 1 1 calc R . . . .
C15 C 0.2270(2) 0.7729(2) 0.16149(14) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.324259 0.809065 0.150726 0.030 Uiso 1 1 calc R . . . .
C16 C 0.13550(19) 0.86065(19) 0.21984(14) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.161325 0.965710 0.254701 0.026 Uiso 1 1 calc R . . . .
C17 C 0.18631(19) 0.78420(18) 0.46827(13) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.123113 0.834667 0.511476 0.024 Uiso 1 1 calc R . . . .
C18 C 0.15717(19) 0.62771(18) 0.40889(13) 0.0209(3) Uani 1 1 d . . . . .
H18 H 0.070934 0.555603 0.405096 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2802(2) 0.59889(19) 0.35639(14) 0.0241(3) Uani 1 1 d . . . . .
H19 H 0.290329 0.503842 0.311411 0.029 Uiso 1 1 calc R . . . .
C20 C 0.38551(19) 0.7365(2) 0.38262(14) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.478243 0.749593 0.358668 0.029 Uiso 1 1 calc R . . . .
C21 C 0.32662(19) 0.85150(19) 0.45148(13) 0.0226(3) Uani 1 1 d . . . . .
H21 H 0.372992 0.954770 0.480892 0.027 Uiso 1 1 calc R . . . .
C22 C -0.24319(18) 0.67899(17) 0.27060(13) 0.0174(3) Uani 1 1 d . . . . .
C23 C -0.22894(18) 0.64765(18) 0.36687(13) 0.0188(3) Uani 1 1 d . . . . .
H23 H -0.152183 0.712071 0.432563 0.023 Uiso 1 1 calc R . . . .
C24 C -0.32516(19) 0.52338(18) 0.36908(13) 0.0194(3) Uani 1 1 d . . . . .
H24 H -0.313189 0.503385 0.435376 0.023 Uiso 1 1 calc R . . . .
C25 C -0.43813(18) 0.42965(18) 0.27370(14) 0.0199(3) Uani 1 1 d . . . . .
C26 C -0.45600(19) 0.46076(18) 0.17721(14) 0.0221(3) Uani 1 1 d . . . . .
H26 H -0.534501 0.397813 0.112306 0.027 Uiso 1 1 calc R . . . .
C27 C -0.35911(19) 0.58353(18) 0.17628(13) 0.0214(3) Uani 1 1 d . . . . .
H27 H -0.371693 0.603400 0.109953 0.026 Uiso 1 1 calc R . . . .
C28 C -0.5182(2) 0.2635(2) 0.35915(15) 0.0273(4) Uani 1 1 d . . . . .
H28A H -0.529815 0.341900 0.428095 0.033 Uiso 1 1 calc GR . . . .
H28B H -0.417067 0.249900 0.371914 0.033 Uiso 1 1 calc GR . . . .
H28C H -0.593657 0.170858 0.342209 0.033 Uiso 1 1 calc GR . . . .
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'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -1 0.1180
-7 -1 2 0.0310
-4 0 1 0.0200
-1 8 -4 0.2380
2 -6 3 0.2450
1 0 4 0.1360
-2 -1 -8 0.1050
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 C6 40.88(6) . . ?
C2 Fe1 C7 110.00(7) . . ?
C2 Fe1 C8 121.76(7) . . ?
C2 Fe1 C9 155.13(7) . . ?
C3 Fe1 C2 40.73(6) . . ?
C3 Fe1 C5 68.73(7) . . ?
C3 Fe1 C6 68.50(6) . . ?
C3 Fe1 C7 119.97(7) . . ?
C3 Fe1 C8 155.27(7) . . ?
C3 Fe1 C9 162.34(7) . . ?
C3 Fe1 C10 124.73(7) . . ?
C4 Fe1 C2 68.92(6) . . ?
C4 Fe1 C3 40.97(6) . . ?
C4 Fe1 C5 40.87(7) . . ?
C4 Fe1 C6 68.65(7) . . ?
C4 Fe1 C7 152.55(7) . . ?
C4 Fe1 C8 163.39(7) . . ?
C4 Fe1 C9 124.48(7) . . ?
C4 Fe1 C10 104.41(7) . . ?
C4 Fe1 C11 116.79(7) . . ?
C5 Fe1 C2 68.87(6) . . ?
C5 Fe1 C6 40.74(7) . . ?
C5 Fe1 C7 166.27(7) . . ?
C5 Fe1 C8 127.41(7) . . ?
C5 Fe1 C9 106.50(7) . . ?
C6 Fe1 C8 110.11(7) . . ?
C6 Fe1 C9 119.74(7) . . ?
C7 Fe1 C6 129.59(7) . . ?
C7 Fe1 C8 40.64(7) . . ?
C7 Fe1 C9 68.44(7) . . ?
C9 Fe1 C8 40.63(7) . . ?
C10 Fe1 C2 163.67(7) . . ?
C10 Fe1 C5 116.49(7) . . ?
C10 Fe1 C6 152.21(7) . . ?
C10 Fe1 C7 68.65(7) . . ?
C10 Fe1 C8 68.57(7) . . ?
C10 Fe1 C9 40.79(7) . . ?
C11 Fe1 C2 127.58(6) . . ?
C11 Fe1 C3 106.90(7) . . ?
C11 Fe1 C5 150.89(7) . . ?
C11 Fe1 C6 166.55(7) . . ?
C11 Fe1 C7 40.70(7) . . ?
C11 Fe1 C8 68.43(7) . . ?
C11 Fe1 C9 68.50(7) . . ?
C11 Fe1 C10 40.84(7) . . ?
C12 Fe2 C17 111.78(6) . . ?
C13 Fe2 C12 40.80(6) . . ?
C13 Fe2 C17 131.06(7) . . ?
C13 Fe2 C18 108.90(7) . . ?
C14 Fe2 C12 68.67(7) . . ?
C14 Fe2 C13 40.64(7) . . ?
C14 Fe2 C16 68.58(7) . . ?
C14 Fe2 C17 166.70(7) . . ?
C14 Fe2 C18 126.95(7) . . ?
C14 Fe2 C20 114.28(7) . . ?
C14 Fe2 C21 149.09(7) . . ?
C15 Fe2 C12 68.97(7) . . ?
C15 Fe2 C13 68.62(7) . . ?
C15 Fe2 C14 40.74(7) . . ?
C15 Fe2 C16 40.92(7) . . ?
C15 Fe2 C17 152.53(7) . . ?
C15 Fe2 C18 163.61(7) . . ?
C15 Fe2 C19 124.76(7) . . ?
C15 Fe2 C20 104.70(7) . . ?
C15 Fe2 C21 116.89(7) . . ?
C16 Fe2 C12 40.96(6) . . ?
C16 Fe2 C13 68.60(7) . . ?
C16 Fe2 C17 121.09(7) . . ?
C16 Fe2 C18 154.72(7) . . ?
C16 Fe2 C20 127.23(7) . . ?
C16 Fe2 C21 109.19(7) . . ?
C18 Fe2 C12 120.50(7) . . ?
C18 Fe2 C17 40.57(6) . . ?
C19 Fe2 C12 151.90(7) . . ?
C19 Fe2 C13 116.51(7) . . ?
C19 Fe2 C14 104.78(7) . . ?
C19 Fe2 C16 163.98(7) . . ?
C19 Fe2 C17 68.25(7) . . ?
C19 Fe2 C18 40.61(7) . . ?
C19 Fe2 C20 40.76(7) . . ?
C19 Fe2 C21 68.55(7) . . ?
C20 Fe2 C12 167.26(7) . . ?
C20 Fe2 C13 148.65(7) . . ?
C20 Fe2 C17 68.42(7) . . ?
C20 Fe2 C18 68.53(7) . . ?
C20 Fe2 C21 40.89(7) . . ?
C21 Fe2 C12 131.01(7) . . ?
C21 Fe2 C13 169.57(7) . . ?
C21 Fe2 C17 40.55(7) . . ?
C21 Fe2 C18 68.45(7) . . ?
C1 O1 H1 105.6(17) . . ?
C25 O2 C28 116.66(13) . . ?
O1 C1 C2 107.18(12) . . ?
O1 C1 C12 110.02(13) . . ?
O1 C1 C22 110.17(12) . . ?
C2 C1 C22 108.20(13) . . ?
C12 C1 C2 111.04(12) . . ?
C12 C1 C22 110.17(13) . . ?
C1 C2 Fe1 133.59(11) . . ?
C3 C2 Fe1 69.56(9) . . ?
C3 C2 C1 125.63(14) . . ?
C3 C2 C6 107.64(14) . . ?
C6 C2 Fe1 69.62(9) . . ?
C6 C2 C1 126.03(14) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.71(9) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.24(14) . . ?
C4 C3 Fe1 69.30(10) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 69.73(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.85(10) . . ?
C5 C4 C3 107.95(15) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.29(10) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 Fe1 69.71(9) . . ?
C6 C5 C4 107.85(14) . . ?
C6 C5 H5 126.1 . . ?
Fe1 C6 H6 126.7 . . ?
C2 C6 Fe1 69.50(9) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 69.55(9) . . ?
C5 C6 C2 108.31(14) . . ?
C5 C6 H6 125.8 . . ?
Fe1 C7 H7 126.3 . . ?
C8 C7 Fe1 69.82(10) . . ?
C8 C7 H7 126.0 . . ?
C11 C7 Fe1 69.42(10) . . ?
C11 C7 H7 126.0 . . ?
C11 C7 C8 107.95(15) . . ?
Fe1 C8 H8 126.5 . . ?
C7 C8 Fe1 69.53(10) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.59(10) . . ?
C9 C8 C7 108.02(15) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.78(10) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.14(15) . . ?
C10 C9 Fe1 69.49(9) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.2 . . ?
C9 C10 Fe1 69.72(9) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 Fe1 69.42(9) . . ?
C11 C10 C9 107.60(16) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 126.1 . . ?
C7 C11 Fe1 69.88(9) . . ?
C7 C11 C10 108.29(15) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 Fe1 69.75(10) . . ?
C10 C11 H11 125.9 . . ?
C1 C12 Fe2 128.11(10) . . ?
C13 C12 Fe2 69.39(9) . . ?
C13 C12 C1 127.37(14) . . ?
C13 C12 C16 107.23(14) . . ?
C16 C12 Fe2 69.04(9) . . ?
C16 C12 C1 125.38(14) . . ?
Fe2 C13 H13 126.5 . . ?
C12 C13 Fe2 69.81(9) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Fe2 69.37(9) . . ?
C14 C13 C12 108.26(15) . . ?
C14 C13 H13 125.9 . . ?
Fe2 C14 H14 126.2 . . ?
C13 C14 Fe2 69.98(9) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Fe2 69.56(9) . . ?
C15 C14 C13 108.43(15) . . ?
C15 C14 H14 125.8 . . ?
Fe2 C15 H15 126.1 . . ?
C14 C15 Fe2 69.70(9) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.79(15) . . ?
C16 C15 Fe2 69.63(9) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 126.3 . . ?
C12 C16 Fe2 70.00(9) . . ?
C12 C16 H16 125.9 . . ?
C15 C16 Fe2 69.44(9) . . ?
C15 C16 C12 108.28(15) . . ?
C15 C16 H16 125.9 . . ?
Fe2 C17 H17 126.9 . . ?
C18 C17 Fe2 69.47(9) . . ?
C18 C17 H17 126.0 . . ?
C21 C17 Fe2 69.20(9) . . ?
C21 C17 H17 126.0 . . ?
C21 C17 C18 108.05(15) . . ?
Fe2 C18 H18 126.3 . . ?
C17 C18 Fe2 69.95(9) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 Fe2 69.21(9) . . ?
C19 C18 C17 107.81(15) . . ?
C19 C18 H18 126.1 . . ?
Fe2 C19 H19 125.9 . . ?
C18 C19 Fe2 70.17(9) . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.45(15) . . ?
C20 C19 Fe2 69.74(10) . . ?
C20 C19 H19 125.8 . . ?
Fe2 C20 H20 126.3 . . ?
C19 C20 Fe2 69.50(10) . . ?
C19 C20 H20 126.2 . . ?
C19 C20 C21 107.65(15) . . ?
C21 C20 Fe2 69.63(9) . . ?
C21 C20 H20 126.2 . . ?
Fe2 C21 H21 125.9 . . ?
C17 C21 Fe2 70.24(9) . . ?
C17 C21 C20 108.03(15) . . ?
C17 C21 H21 126.0 . . ?
C20 C21 Fe2 69.48(9) . . ?
C20 C21 H21 126.0 . . ?
C23 C22 C1 121.29(14) . . ?
C23 C22 C27 117.77(14) . . ?
C27 C22 C1 120.91(14) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.49(14) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.45(14) . . ?
C25 C24 H24 120.3 . . ?
O2 C25 C24 125.10(14) . . ?
O2 C25 C26 115.01(14) . . ?
C24 C25 C26 119.89(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.83(15) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.55(15) . . ?
C26 C27 H27 119.2 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 C2 2.0467(15) . ?
Fe1 C3 2.0447(16) . ?
Fe1 C4 2.0389(18) . ?
Fe1 C5 2.0463(17) . ?
Fe1 C6 2.0484(16) . ?
Fe1 C7 2.0474(17) . ?
Fe1 C8 2.0513(18) . ?
Fe1 C9 2.0487(17) . ?
Fe1 C10 2.0457(17) . ?
Fe1 C11 2.0413(17) . ?
Fe2 C12 2.0553(15) . ?
Fe2 C13 2.0498(16) . ?
Fe2 C14 2.0417(16) . ?
Fe2 C15 2.0400(16) . ?
Fe2 C16 2.0425(16) . ?
Fe2 C17 2.0605(15) . ?
Fe2 C18 2.0541(16) . ?
Fe2 C19 2.0415(17) . ?
Fe2 C20 2.0447(17) . ?
Fe2 C21 2.0467(16) . ?
O1 H1 0.72(2) . ?
O1 C1 1.4418(18) . ?
O2 C25 1.372(2) . ?
O2 C28 1.430(2) . ?
C1 C2 1.517(2) . ?
C1 C12 1.512(2) . ?
C1 C22 1.538(2) . ?
C2 C3 1.424(2) . ?
C2 C6 1.430(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.426(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.423(2) . ?
C7 C11 1.422(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.426(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.431(2) . ?
C12 C16 1.434(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.421(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.427(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.427(2) . ?
C17 C21 1.423(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.421(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.429(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 C27 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C2 C3 C4 58.75(11) . . . . ?
Fe1 C2 C6 C5 -58.90(11) . . . . ?
Fe1 C3 C4 C5 59.62(12) . . . . ?
Fe1 C4 C5 C6 59.25(12) . . . . ?
Fe1 C5 C6 C2 58.86(11) . . . . ?
Fe1 C7 C8 C9 59.14(12) . . . . ?
Fe1 C7 C11 C10 -59.38(12) . . . . ?
Fe1 C8 C9 C10 59.10(12) . . . . ?
Fe1 C9 C10 C11 59.31(12) . . . . ?
Fe1 C10 C11 C7 59.47(12) . . . . ?
Fe2 C12 C13 C14 -58.89(11) . . . . ?
Fe2 C12 C16 C15 59.09(11) . . . . ?
Fe2 C13 C14 C15 -59.13(11) . . . . ?
Fe2 C14 C15 C16 -59.44(11) . . . . ?
Fe2 C15 C16 C12 -59.43(11) . . . . ?
Fe2 C17 C18 C19 59.07(11) . . . . ?
Fe2 C17 C21 C20 -59.43(11) . . . . ?
Fe2 C18 C19 C20 59.45(11) . . . . ?
Fe2 C19 C20 C21 59.40(11) . . . . ?
Fe2 C20 C21 C17 59.91(11) . . . . ?
O1 C1 C2 Fe1 48.51(19) . . . . ?
O1 C1 C2 C3 -46.6(2) . . . . ?
O1 C1 C2 C6 144.13(15) . . . . ?
O1 C1 C12 Fe2 44.11(18) . . . . ?
O1 C1 C12 C13 136.19(15) . . . . ?
O1 C1 C12 C16 -45.85(19) . . . . ?
O1 C1 C22 C23 -30.6(2) . . . . ?
O1 C1 C22 C27 151.52(15) . . . . ?
O2 C25 C26 C27 -178.88(16) . . . . ?
C1 C2 C3 Fe1 129.65(15) . . . . ?
C1 C2 C3 C4 -171.60(15) . . . . ?
C1 C2 C6 Fe1 -129.74(16) . . . . ?
C1 C2 C6 C5 171.37(15) . . . . ?
C1 C12 C13 Fe2 -122.86(15) . . . . ?
C1 C12 C13 C14 178.25(14) . . . . ?
C1 C12 C16 Fe2 122.59(14) . . . . ?
C1 C12 C16 C15 -178.32(14) . . . . ?
C1 C22 C23 C24 -176.71(14) . . . . ?
C1 C22 C27 C26 177.21(15) . . . . ?
C2 C1 C12 Fe2 162.60(11) . . . . ?
C2 C1 C12 C13 -105.32(17) . . . . ?
C2 C1 C12 C16 72.64(18) . . . . ?
C2 C1 C22 C23 -147.49(15) . . . . ?
C2 C1 C22 C27 34.65(19) . . . . ?
C2 C3 C4 Fe1 -59.01(11) . . . . ?
C2 C3 C4 C5 0.61(19) . . . . ?
C3 C2 C6 Fe1 59.40(11) . . . . ?
C3 C2 C6 C5 0.50(18) . . . . ?
C3 C4 C5 Fe1 -59.55(12) . . . . ?
C3 C4 C5 C6 -0.30(19) . . . . ?
C4 C5 C6 Fe1 -58.99(12) . . . . ?
C4 C5 C6 C2 -0.12(19) . . . . ?
C6 C2 C3 Fe1 -59.44(11) . . . . ?
C6 C2 C3 C4 -0.68(18) . . . . ?
C7 C8 C9 Fe1 -59.11(12) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C7 C11 Fe1 59.41(11) . . . . ?
C8 C7 C11 C10 0.03(19) . . . . ?
C8 C9 C10 Fe1 -59.28(12) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 Fe1 -59.50(12) . . . . ?
C9 C10 C11 C7 -0.03(19) . . . . ?
C11 C7 C8 Fe1 -59.15(12) . . . . ?
C11 C7 C8 C9 -0.01(19) . . . . ?
C12 C1 C2 Fe1 -71.68(18) . . . . ?
C12 C1 C2 C3 -166.78(14) . . . . ?
C12 C1 C2 C6 23.9(2) . . . . ?
C12 C1 C22 C23 90.95(17) . . . . ?
C12 C1 C22 C27 -86.91(18) . . . . ?
C12 C13 C14 Fe2 59.17(11) . . . . ?
C12 C13 C14 C15 0.04(18) . . . . ?
C13 C12 C16 Fe2 -59.11(10) . . . . ?
C13 C12 C16 C15 -0.02(17) . . . . ?
C13 C14 C15 Fe2 59.39(11) . . . . ?
C13 C14 C15 C16 -0.05(19) . . . . ?
C14 C15 C16 Fe2 59.48(11) . . . . ?
C14 C15 C16 C12 0.05(18) . . . . ?
C16 C12 C13 Fe2 58.88(10) . . . . ?
C16 C12 C13 C14 -0.01(17) . . . . ?
C17 C18 C19 Fe2 -59.54(11) . . . . ?
C17 C18 C19 C20 -0.09(18) . . . . ?
C18 C17 C21 Fe2 58.78(11) . . . . ?
C18 C17 C21 C20 -0.65(18) . . . . ?
C18 C19 C20 Fe2 -59.71(11) . . . . ?
C18 C19 C20 C21 -0.31(18) . . . . ?
C19 C20 C21 Fe2 -59.32(11) . . . . ?
C19 C20 C21 C17 0.59(18) . . . . ?
C21 C17 C18 Fe2 -58.62(11) . . . . ?
C21 C17 C18 C19 0.46(18) . . . . ?
C22 C1 C2 Fe1 167.30(12) . . . . ?
C22 C1 C2 C3 72.19(19) . . . . ?
C22 C1 C2 C6 -97.08(18) . . . . ?
C22 C1 C12 Fe2 -77.54(16) . . . . ?
C22 C1 C12 C13 14.5(2) . . . . ?
C22 C1 C12 C16 -167.50(14) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C24 C25 O2 179.37(15) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C27 C22 C23 C24 1.2(2) . . . . ?
C28 O2 C25 C24 -3.7(2) . . . . ?
C28 O2 C25 C26 176.36(16) . . . . ?
