#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005722.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_7005722
loop_
_publ_author_name
'Scapens, David'
'Adams, Harry'
'Johnson, Tony R.'
'Mann, Brian E.'
'Sawle, Philip'
'Aqil, Rehan'
'Perrior, Trevor'
'Motterlini, Roberto'
_publ_section_title
;
 [(Eta-C5H4R)Fe(CO)2X], X = Cl, Br, I, NO3, CO2Me and
 [(eta-C5H4R)Fe(CO)3]+, R = (CH2)nCO2Me (n = 0-2), and CO2CH2CH2OH: a
 new group of CO-releasing molecules.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4962
_journal_page_last               4973
_journal_paper_doi               10.1039/b704832g
_journal_year                    2007
_chemical_formula_sum            'C20 H18 Fe2 O10'
_chemical_formula_weight         530.04
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.139(5)
_cell_angle_beta                 97.091(5)
_cell_angle_gamma                98.965(5)
_cell_formula_units_Z            2
_cell_length_a                   7.283(4)
_cell_length_b                   8.083(4)
_cell_length_c                   17.632(8)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.41
_cell_volume                     984.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+0.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                3633
_reflns_number_total             3875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704832g.txt
_cod_data_source_block           ime112
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005722
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14895(3) 0.61124(3) 0.379554(13) 0.01322(7) Uani 1 1 d . . .
Fe2 Fe -0.01560(3) 0.47027(3) 0.239980(13) 0.01271(7) Uani 1 1 d . . .
O1 O 0.2604(2) 0.31817(18) 0.43030(8) 0.0301(3) Uani 1 1 d . . .
O2 O -0.01283(19) 0.10839(16) 0.23452(8) 0.0264(3) Uani 1 1 d . . .
O3 O -0.24439(17) 0.44393(16) 0.36251(7) 0.0212(3) Uani 1 1 d . . .
O4 O 0.39307(17) 0.54154(17) 0.26191(7) 0.0224(3) Uani 1 1 d . . .
O5 O 0.62433(18) 0.89710(17) 0.36800(8) 0.0246(3) Uani 1 1 d . . .
O6 O 0.38824(17) 0.96880(16) 0.29426(7) 0.0200(3) Uani 1 1 d . . .
O8 O 0.30858(18) 0.62359(16) 0.09543(8) 0.0228(3) Uani 1 1 d . . .
O9 O 0.14889(18) 0.35192(16) 0.04415(7) 0.0223(3) Uani 1 1 d . . .
C1 C 0.2149(3) 0.4320(2) 0.40943(10) 0.0197(4) Uani 1 1 d . . .
C2 C -0.0104(2) 0.2516(2) 0.23634(10) 0.0181(4) Uani 1 1 d . . .
C3 C -0.1044(2) 0.4871(2) 0.33987(10) 0.0159(3) Uani 1 1 d . . .
C4 C 0.2469(2) 0.5385(2) 0.28349(10) 0.0158(3) Uani 1 1 d . . .
C5 C 0.1223(2) 0.8750(2) 0.38778(10) 0.0169(3) Uani 1 1 d . . .
H5A H 0.0595 0.9200 0.3451 0.020 Uiso 1 1 calc R . .
C6 C 0.0354(3) 0.8158(2) 0.44655(10) 0.0194(4) Uani 1 1 d . . .
H6A H -0.0999 0.8115 0.4526 0.023 Uiso 1 1 calc R . .
C7 C 0.1722(3) 0.7635(2) 0.49512(10) 0.0221(4) Uani 1 1 d . . .
H7A H 0.1518 0.7194 0.5426 0.026 Uiso 1 1 calc R . .
C8 C 0.3474(3) 0.7926(2) 0.46693(10) 0.0213(4) Uani 1 1 d . . .
H8A H 0.4711 0.7735 0.4914 0.026 Uiso 1 1 calc R . .
C9 C 0.3166(2) 0.8631(2) 0.40127(10) 0.0173(3) Uani 1 1 d . . .
C10 C -0.1552(2) 0.4079(2) 0.12321(10) 0.0185(4) Uani 1 1 d . . .
H10A H -0.1869 0.2901 0.0860 0.022 Uiso 1 1 calc R . .
C11 C -0.2735(3) 0.4843(2) 0.17352(10) 0.0204(4) Uani 1 1 d . . .
H11A H -0.4020 0.4282 0.1790 0.024 Uiso 1 1 calc R . .
C12 C -0.1797(2) 0.6526(2) 0.21394(10) 0.0184(4) Uani 1 1 d . . .
H12A H -0.2299 0.7363 0.2534 0.022 Uiso 1 1 calc R . .
C13 C -0.0034(2) 0.6845(2) 0.18875(10) 0.0165(3) Uani 1 1 d . . .
H13A H 0.0920 0.7947 0.2067 0.020 Uiso 1 1 calc R . .
C14 C 0.0115(2) 0.5335(2) 0.13148(10) 0.0164(3) Uani 1 1 d . . .
C15 C 0.4618(2) 0.9097(2) 0.35433(10) 0.0187(4) Uani 1 1 d . . .
C16 C 0.5178(3) 1.0116(3) 0.24257(12) 0.0284(4) Uani 1 1 d . A .
H16A H 0.5612 0.9066 0.2159 0.034 Uiso 1 1 calc R . .
H16B H 0.6293 1.0974 0.2734 0.034 Uiso 1 1 calc R . .
C17 C 0.4168(3) 1.0844(3) 0.18319(13) 0.0354(5) Uani 1 1 d D . .
H17A H 0.3541 1.1748 0.2111 0.042 Uiso 0.584(4) 1 calc PR A 1
H17B H 0.5105 1.1409 0.1563 0.042 Uiso 0.584(4) 1 calc PR A 1
H17C H 0.2902 1.0108 0.1639 0.042 Uiso 0.416(4) 1 calc PR A 2
H17D H 0.3985 1.2006 0.2104 0.042 Uiso 0.416(4) 1 calc PR A 2
C18 C 0.1728(2) 0.5121(2) 0.08997(10) 0.0170(3) Uani 1 1 d . . .
C19 C 0.3004(3) 0.3112(2) 0.00182(11) 0.0237(4) Uani 1 1 d . B .
H19A H 0.4141 0.3123 0.0392 0.028 Uiso 1 1 calc R . .
H19B H 0.3326 0.3974 -0.0287 0.028 Uiso 1 1 calc R . .
C20 C 0.2327(2) 0.13375(19) -0.05293(9) 0.0297(4) Uani 1 1 d D . .
H20A H 0.1032 0.1254 -0.0804 0.036 Uiso 0.510(14) 1 calc PR B 1
H20B H 0.3155 0.1144 -0.0933 0.036 Uiso 0.510(14) 1 calc PR B 1
H20C H 0.1422 0.1427 -0.0979 0.036 Uiso 0.490(14) 1 calc PR B 2
H20D H 0.3415 0.0928 -0.0744 0.036 Uiso 0.490(14) 1 calc PR B 2
O7A O 0.2903(2) 0.97032(19) 0.12967(9) 0.0298(7) Uani 0.584(4) 1 d PRD A 1
H7A1 H 0.3098 0.8704 0.1292 0.045 Uiso 0.584(4) 1 calc PR A 1
O7B O 0.4956(4) 1.0994(4) 0.12181(17) 0.0246(9) Uani 0.416(4) 1 d PD A 2
H7B H 0.4161 1.0563 0.0805 0.037 Uiso 0.416(4) 1 calc PR A 2
O10A O 0.2337(17) 0.0036(6) -0.0095(3) 0.0500(16) Uani 0.510(14) 1 d PDU B 1
H10C H 0.3165 0.0403 0.0311 0.075 Uiso 0.510(14) 1 calc PR B 1
O10B O 0.1430(12) 0.0060(5) -0.0169(3) 0.0365(12) Uani 0.490(14) 1 d PDU B 2
H10B H 0.0351 0.0243 -0.0100 0.055 Uiso 0.490(14) 1 calc PR B 2
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'
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 C3 91.53(8) . . ?
C1 Fe1 C4 88.75(8) . . ?
C3 Fe1 C4 96.25(8) . . ?
C1 Fe1 C8 93.96(8) . . ?
C3 Fe1 C8 150.88(7) . . ?
C4 Fe1 C8 112.42(8) . . ?
C1 Fe1 C7 94.50(8) . . ?
C3 Fe1 C7 111.14(8) . . ?
C4 Fe1 C7 152.28(8) . . ?
C8 Fe1 C7 39.93(8) . . ?
C1 Fe1 C9 126.96(8) . . ?
C3 Fe1 C9 141.12(7) . . ?
C4 Fe1 C9 90.46(7) . . ?
C8 Fe1 C9 39.05(7) . . ?
C7 Fe1 C9 65.71(7) . . ?
C1 Fe1 C6 127.61(8) . . ?
C3 Fe1 C6 88.37(8) . . ?
C4 Fe1 C6 143.30(7) . . ?
C8 Fe1 C6 65.80(8) . . ?
C7 Fe1 C6 38.84(7) . . ?
C9 Fe1 C6 65.04(8) . . ?
C1 Fe1 C5 158.27(8) . . ?
C3 Fe1 C5 102.79(7) . . ?
C4 Fe1 C5 105.56(7) . . ?
C8 Fe1 C5 65.68(7) . . ?
C7 Fe1 C5 65.24(7) . . ?
C9 Fe1 C5 39.02(7) . . ?
C6 Fe1 C5 38.48(7) . . ?
C1 Fe1 Fe2 101.10(6) . . ?
C3 Fe1 Fe2 49.35(5) . . ?
C4 Fe1 Fe2 48.74(6) . . ?
C8 Fe1 Fe2 154.90(5) . . ?
C7 Fe1 Fe2 154.81(6) . . ?
C9 Fe1 Fe2 117.28(5) . . ?
C6 Fe1 Fe2 117.35(6) . . ?
C5 Fe1 Fe2 100.62(5) . . ?
C2 Fe2 C4 91.70(8) . . ?
C2 Fe2 C3 87.65(7) . . ?
C4 Fe2 C3 96.11(8) . . ?
C2 Fe2 C10 91.96(8) . . ?
C4 Fe2 C10 131.15(7) . . ?
C3 Fe2 C10 132.70(8) . . ?
C2 Fe2 C14 113.32(7) . . ?
C4 Fe2 C14 95.60(7) . . ?
C3 Fe2 C14 155.59(7) . . ?
C10 Fe2 C14 39.61(7) . . ?
C2 Fe2 C11 108.62(8) . . ?
C4 Fe2 C11 156.35(7) . . ?
C3 Fe2 C11 96.67(8) . . ?
C10 Fe2 C11 39.37(7) . . ?
C14 Fe2 C11 65.68(7) . . ?
C2 Fe2 C13 152.60(8) . . ?
C4 Fe2 C13 91.07(7) . . ?
C3 Fe2 C13 119.12(7) . . ?
C10 Fe2 C13 66.17(7) . . ?
C14 Fe2 C13 39.29(6) . . ?
C11 Fe2 C13 65.31(7) . . ?
C2 Fe2 C12 146.59(8) . . ?
C4 Fe2 C12 121.66(7) . . ?
C3 Fe2 C12 90.19(7) . . ?
C10 Fe2 C12 65.69(7) . . ?
C14 Fe2 C12 65.45(7) . . ?
C11 Fe2 C12 38.62(7) . . ?
C13 Fe2 C12 38.89(7) . . ?
C2 Fe2 Fe1 100.38(6) . . ?
C4 Fe2 Fe1 49.07(5) . . ?
C3 Fe2 Fe1 48.89(6) . . ?
C10 Fe2 Fe1 167.66(5) . . ?
C14 Fe2 Fe1 132.29(5) . . ?
C11 Fe2 Fe1 133.90(5) . . ?
C13 Fe2 Fe1 101.97(5) . . ?
C12 Fe2 Fe1 103.14(5) . . ?
C15 O6 C16 115.22(15) . . ?
C18 O9 C19 116.65(14) . . ?
O1 C1 Fe1 178.41(17) . . ?
O2 C2 Fe2 177.79(16) . . ?
O3 C3 Fe1 140.27(14) . . ?
O3 C3 Fe2 137.95(14) . . ?
Fe1 C3 Fe2 81.77(7) . . ?
O4 C4 Fe2 138.87(14) . . ?
O4 C4 Fe1 138.86(14) . . ?
Fe2 C4 Fe1 82.19(7) . . ?
C6 C5 C9 107.95(16) . . ?
C6 C5 Fe1 70.72(10) . . ?
C9 C5 Fe1 69.95(9) . . ?
C6 C5 H5A 126.0 . . ?
C9 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C7 C6 C5 108.23(17) . . ?
C7 C6 Fe1 68.88(10) . . ?
C5 C6 Fe1 70.81(10) . . ?
C7 C6 H6A 125.9 . . ?
C5 C6 H6A 125.9 . . ?
Fe1 C6 H6A 125.9 . . ?
C6 C7 C8 108.10(16) . . ?
C6 C7 Fe1 72.29(10) . . ?
C8 C7 Fe1 69.76(10) . . ?
C6 C7 H7A 125.9 . . ?
C8 C7 H7A 125.9 . . ?
Fe1 C7 H7A 125.9 . . ?
C9 C8 C7 107.66(16) . . ?
C9 C8 Fe1 71.96(10) . . ?
C7 C8 Fe1 70.31(10) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.1 . . ?
C8 C9 C5 108.04(16) . . ?
C8 C9 C15 124.81(17) . . ?
C5 C9 C15 127.12(16) . . ?
C8 C9 Fe1 68.99(10) . . ?
C5 C9 Fe1 71.03(10) . . ?
C15 C9 Fe1 124.01(12) . . ?
C11 C10 C14 107.64(16) . . ?
C11 C10 Fe2 71.38(10) . . ?
C14 C10 Fe2 70.98(10) . . ?
C11 C10 H10A 126.1 . . ?
C14 C10 H10A 126.1 . . ?
Fe2 C10 H10A 126.1 . . ?
C12 C11 C10 108.32(16) . . ?
C12 C11 Fe2 71.01(10) . . ?
C10 C11 Fe2 69.24(10) . . ?
C12 C11 H11A 125.8 . . ?
C10 C11 H11A 125.8 . . ?
Fe2 C11 H11A 125.8 . . ?
C11 C12 C13 108.52(16) . . ?
C11 C12 Fe2 70.37(11) . . ?
C13 C12 Fe2 70.31(10) . . ?
C11 C12 H12A 125.7 . . ?
C13 C12 H12A 125.7 . . ?
Fe2 C12 H12A 125.7 . . ?
C12 C13 C14 107.75(15) . . ?
C12 C13 Fe2 70.80(10) . . ?
C14 C13 Fe2 70.00(10) . . ?
C12 C13 H13A 126.1 . . ?
C14 C13 H13A 126.1 . . ?
Fe2 C13 H13A 126.1 . . ?
C13 C14 C10 107.74(15) . . ?
C13 C14 C18 125.51(15) . . ?
C10 C14 C18 126.74(16) . . ?
C13 C14 Fe2 70.71(10) . . ?
C10 C14 Fe2 69.41(9) . . ?
C18 C14 Fe2 124.48(12) . . ?
O5 C15 O6 124.42(17) . . ?
O5 C15 C9 124.70(17) . . ?
O6 C15 C9 110.87(15) . . ?
O6 C16 C17 107.88(16) . . ?
O6 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O6 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O7B C17 O7A 82.5(2) . . ?
O7B C17 C16 117.4(2) . . ?
O7A C17 C16 114.38(18) . . ?
O7B C17 H17A 122.3 . . ?
O7A C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
O7B C17 H17B 26.6 . . ?
O7A C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
O7B C17 H17C 108.0 . . ?
O7A C17 H17C 26.8 . . ?
C16 C17 H17C 108.0 . . ?
H17A C17 H17C 87.6 . . ?
H17B C17 H17C 132.7 . . ?
O7B C17 H17D 108.0 . . ?
O7A C17 H17D 124.8 . . ?
C16 C17 H17D 108.0 . . ?
H17A C17 H17D 20.9 . . ?
H17B C17 H17D 88.7 . . ?
H17C C17 H17D 107.2 . . ?
O8 C18 O9 123.90(16) . . ?
O8 C18 C14 125.29(16) . . ?
O9 C18 C14 110.81(15) . . ?
O9 C19 C20 107.11(15) . . ?
O9 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O9 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
O10A C20 O10B 26.6(2) . . ?
O10A C20 C19 110.4(3) . . ?
O10B C20 C19 114.6(2) . . ?
O10A C20 H20A 109.6 . . ?
O10B C20 H20A 84.0 . . ?
C19 C20 H20A 109.6 . . ?
O10A C20 H20B 109.6 . . ?
O10B C20 H20B 126.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O10A C20 H20C 131.2 . . ?
O10B C20 H20C 108.6 . . ?
C19 C20 H20C 108.6 . . ?
H20A C20 H20C 27.7 . . ?
H20B C20 H20C 83.1 . . ?
O10A C20 H20D 86.5 . . ?
O10B C20 H20D 108.6 . . ?
C19 C20 H20D 108.6 . . ?
H20A C20 H20D 129.3 . . ?
H20B C20 H20D 26.0 . . ?
H20C C20 H20D 107.6 . . ?
C17 O7A H7A1 109.5 . . ?
C17 O7B H7B 109.5 . . ?
C20 O10A H10C 109.5 . . ?
C20 O10B H10B 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 C1 1.7633(19) . ?
Fe1 C3 1.920(2) . ?
Fe1 C4 1.9234(18) . ?
Fe1 C8 2.0915(19) . ?
Fe1 C7 2.0988(19) . ?
Fe1 C9 2.1302(19) . ?
Fe1 C6 2.1434(18) . ?
Fe1 C5 2.145(2) . ?
Fe1 Fe2 2.5224(10) . ?
Fe2 C2 1.760(2) . ?
Fe2 C4 1.914(2) . ?
Fe2 C3 1.9335(18) . ?
Fe2 C10 2.0927(19) . ?
Fe2 C14 2.1135(19) . ?
Fe2 C11 2.121(2) . ?
Fe2 C13 2.1228(18) . ?
Fe2 C12 2.1292(19) . ?
O1 C1 1.145(2) . ?
O2 C2 1.148(2) . ?
O3 C3 1.172(2) . ?
O4 C4 1.173(2) . ?
O5 C15 1.203(2) . ?
O6 C15 1.344(2) . ?
O6 C16 1.447(2) . ?
O8 C18 1.207(2) . ?
O9 C18 1.334(2) . ?
O9 C19 1.445(2) . ?
C5 C6 1.413(3) . ?
C5 C9 1.428(3) . ?
C5 H5A 1.0000 . ?
C6 C7 1.411(3) . ?
C6 H6A 1.0000 . ?
C7 C8 1.431(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.411(3) . ?
C8 H8A 1.0000 . ?
C9 C15 1.476(3) . ?
C10 C11 1.420(3) . ?
C10 C14 1.425(2) . ?
C10 H10A 1.0000 . ?
C11 C12 1.405(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.416(3) . ?
C12 H12A 1.0000 . ?
C13 C14 1.424(2) . ?
C13 H13A 1.0000 . ?
C14 C18 1.471(2) . ?
C16 C17 1.486(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O7B 1.306(3) . ?
C17 O7A 1.310(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C19 C20 1.505(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O10A 1.435(3) . ?
C20 O10B 1.445(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
O7A H7A1 0.8400 . ?
O7B H7B 0.8400 . ?
O10A H10C 0.8400 . ?
O10B H10B 0.8400 . ?
