#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:59:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178415 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023693.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_4023693
loop_
_publ_author_name
'Rajesh K. Pandey'
'Lizhu Wang'
'Nathaniel J. Wallock'
'Sergey Lindeman'
'William A. Donaldson'
_publ_section_title
;
 Reactivity of (2-Alkenyl-3-pentene-1,5-diyl)iron Complexes:
 Preparation of Functionalized Vinylcyclopropanes
 and Cycloheptadienes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7236
_journal_page_last               7245
_journal_paper_doi               10.1021/jo801446q
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C20 H18 Fe O9'
_chemical_formula_weight         458.19
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.937(4)
_cell_angle_beta                 98.119(4)
_cell_angle_gamma                102.276(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9471(7)
_cell_length_b                   10.6535(10)
_cell_length_c                   12.4175(11)
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62
_cell_measurement_theta_min      4
_cell_volume                     1009.64(16)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7917
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    6.447
_exptl_absorpt_correction_T_max  0.5649
_exptl_absorpt_correction_T_min  0.2112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0460
_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)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                2667
_reflns_number_total             3279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801446q_si_003.cif
_cod_data_source_block           dono
_cod_database_code               4023693
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 0.05020(7) 0.25699(5) 0.37888(4) 0.02592(18) Uani 1 1 d . . .
O1 O -0.8701(3) -0.1633(2) 0.06203(19) 0.0350(6) Uani 1 1 d . . .
O2 O -0.7751(3) -0.3190(2) 0.14684(19) 0.0334(6) Uani 1 1 d . . .
O3 O -0.7262(3) -0.3767(2) -0.07630(18) 0.0310(5) Uani 1 1 d . . .
O4 O -0.4623(3) -0.4074(2) -0.09880(18) 0.0306(5) Uani 1 1 d . . .
O5 O -0.4362(3) 0.2241(2) 0.36663(19) 0.0353(6) Uani 1 1 d . . .
O6 O -0.3151(3) 0.1389(2) 0.50920(17) 0.0348(6) Uani 1 1 d . . .
O7 O -0.1283(3) 0.4715(2) 0.38502(19) 0.0385(6) Uani 1 1 d . . .
O8 O 0.3786(3) 0.4553(3) 0.4004(2) 0.0416(6) Uani 1 1 d . . .
O9 O 0.1056(3) 0.2087(2) 0.60876(19) 0.0389(6) Uani 1 1 d . . .
C1 C -0.3008(4) 0.0042(3) 0.1553(2) 0.0261(7) Uani 1 1 d . . .
C2 C -0.4807(4) -0.0462(3) 0.1514(3) 0.0262(7) Uani 1 1 d . . .
C3 C -0.5652(4) -0.1629(3) 0.0877(2) 0.0235(7) Uani 1 1 d . . .
C4 C -0.4730(4) -0.2287(3) 0.0228(2) 0.0256(7) Uani 1 1 d . . .
C5 C -0.2940(5) -0.1786(4) 0.0279(3) 0.0306(8) Uani 1 1 d . . .
C6 C -0.2102(5) -0.0644(3) 0.0937(3) 0.0292(8) Uani 1 1 d . . .
C7 C -0.7540(4) -0.2135(3) 0.0935(2) 0.0258(7) Uani 1 1 d . . .
C8 C -0.9543(5) -0.3792(5) 0.1515(4) 0.0434(10) Uani 1 1 d . . .
C9 C -0.5697(4) -0.3442(3) -0.0538(3) 0.0264(7) Uani 1 1 d . . .
C10 C -0.5491(5) -0.5151(4) -0.1811(3) 0.0335(8) Uani 1 1 d . . .
C11 C 0.1418(5) 0.0900(3) 0.3267(3) 0.0307(8) Uani 1 1 d . . .
C12 C 0.1177(5) 0.1657(3) 0.2411(3) 0.0293(8) Uani 1 1 d . . .
C13 C -0.0384(5) 0.1997(3) 0.2054(3) 0.0296(8) Uani 1 1 d . . .
C14 C -0.2160(4) 0.1310(3) 0.2256(3) 0.0263(7) Uani 1 1 d . . .
C15 C -0.1945(4) 0.1252(3) 0.3492(3) 0.0258(7) Uani 1 1 d . . .
C16 C -0.3270(4) 0.1680(3) 0.4047(3) 0.0289(7) Uani 1 1 d . . .
C17 C -0.0620(5) 0.3871(4) 0.3825(3) 0.0325(8) Uani 1 1 d . . .
C18 C 0.2564(5) 0.3749(4) 0.3912(3) 0.0319(8) Uani 1 1 d . . .
C19 C 0.0826(4) 0.2282(3) 0.5201(3) 0.0305(8) Uani 1 1 d . . .
C20 C -0.4327(6) 0.1855(5) 0.5739(3) 0.0421(10) Uani 1 1 d . . .
H2 H -0.541(5) 0.003(4) 0.192(3) 0.038(10) Uiso 1 1 d . . .
H5 H -0.237(5) -0.220(3) -0.010(3) 0.029(10) Uiso 1 1 d . . .
H6 H -0.092(5) -0.039(3) 0.096(3) 0.023(9) Uiso 1 1 d . . .
H8A H -1.024(5) -0.405(4) 0.080(4) 0.050(12) Uiso 1 1 d . . .
H8B H -0.945(6) -0.449(5) 0.190(4) 0.069(15) Uiso 1 1 d . . .
H8C H -0.999(6) -0.317(5) 0.194(4) 0.062(14) Uiso 1 1 d . . .
H10A H -0.449(5) -0.559(4) -0.201(3) 0.038(10) Uiso 1 1 d . . .
H10B H -0.599(5) -0.482(4) -0.246(3) 0.046(11) Uiso 1 1 d . . .
H10C H -0.632(4) -0.569(3) -0.150(3) 0.021(9) Uiso 1 1 d . . .
H11A H 0.043(4) 0.014(3) 0.337(2) 0.022(8) Uiso 1 1 d . . .
H11B H 0.255(5) 0.081(3) 0.356(3) 0.031(9) Uiso 1 1 d . . .
H12 H 0.222(5) 0.211(3) 0.222(3) 0.030(9) Uiso 1 1 d . . .
H13 H -0.035(4) 0.261(3) 0.158(3) 0.025(9) Uiso 1 1 d . . .
H14 H -0.292(4) 0.186(3) 0.210(2) 0.012(7) Uiso 1 1 d . . .
H15 H -0.168(4) 0.048(3) 0.370(3) 0.025(9) Uiso 1 1 d . . .
H20A H -0.435(5) 0.276(5) 0.574(3) 0.053(12) Uiso 1 1 d . . .
H20B H -0.400(6) 0.166(5) 0.644(4) 0.073(15) Uiso 1 1 d . . .
H20C H -0.549(6) 0.138(4) 0.542(3) 0.046(11) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C19 Fe1 C17 102.44(15) . . ?
C19 Fe1 C18 94.44(15) . . ?
C17 Fe1 C18 89.52(16) . . ?
C19 Fe1 C12 130.65(14) . . ?
C17 Fe1 C12 126.90(14) . . ?
C18 Fe1 C12 87.40(15) . . ?
C19 Fe1 C15 91.05(14) . . ?
C17 Fe1 C15 88.56(14) . . ?
C18 Fe1 C15 174.46(13) . . ?
C12 Fe1 C15 89.60(13) . . ?
C19 Fe1 C11 92.45(14) . . ?
C17 Fe1 C11 163.17(14) . . ?
C18 Fe1 C11 97.18(15) . . ?
C12 Fe1 C11 38.72(13) . . ?
C15 Fe1 C11 83.32(14) . . ?
C19 Fe1 C13 154.10(15) . . ?
C17 Fe1 C13 93.40(14) . . ?
C18 Fe1 C13 106.19(14) . . ?
C12 Fe1 C13 38.12(13) . . ?
C15 Fe1 C13 68.76(13) . . ?
C11 Fe1 C13 69.93(13) . . ?
C7 O2 C8 114.7(3) . . ?
C9 O4 C10 114.9(3) . . ?
C16 O6 C20 115.7(3) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C14 123.1(3) . . ?
C2 C1 C14 118.6(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 122(2) . . ?
C1 C2 H2 117(2) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C7 117.3(3) . . ?
C4 C3 C7 122.6(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C9 122.1(3) . . ?
C3 C4 C9 119.1(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 120(2) . . ?
C4 C5 H5 119(2) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 122(2) . . ?
C5 C6 H6 116(2) . . ?
O1 C7 O2 123.9(3) . . ?
O1 C7 C3 125.4(3) . . ?
O2 C7 C3 110.6(3) . . ?
O2 C8 H8A 113(2) . . ?
O2 C8 H8B 103(3) . . ?
H8A C8 H8B 112(4) . . ?
O2 C8 H8C 107(3) . . ?
H8A C8 H8C 111(4) . . ?
H8B C8 H8C 110(4) . . ?
O3 C9 O4 123.2(3) . . ?
O3 C9 C4 124.5(3) . . ?
O4 C9 C4 112.3(3) . . ?
O4 C10 H10A 105(2) . . ?
O4 C10 H10B 109(2) . . ?
H10A C10 H10B 109(3) . . ?
O4 C10 H10C 108(2) . . ?
H10A C10 H10C 114(3) . . ?
H10B C10 H10C 113(3) . . ?
C12 C11 Fe1 68.4(2) . . ?
C12 C11 H11A 120.3(17) . . ?
Fe1 C11 H11A 103.0(18) . . ?
C12 C11 H11B 121(2) . . ?
Fe1 C11 H11B 121(2) . . ?
H11A C11 H11B 114(3) . . ?
C13 C12 C11 124.1(3) . . ?
C13 C12 Fe1 73.8(2) . . ?
C11 C12 Fe1 72.86(19) . . ?
C13 C12 H12 120(2) . . ?
C11 C12 H12 114(2) . . ?
Fe1 C12 H12 113(2) . . ?
C12 C13 C14 125.2(3) . . ?
C12 C13 Fe1 68.03(19) . . ?
C14 C13 Fe1 91.42(19) . . ?
C12 C13 H13 117(2) . . ?
C14 C13 H13 117(2) . . ?
Fe1 C13 H13 120(2) . . ?
C13 C14 C1 117.0(3) . . ?
C13 C14 C15 105.0(3) . . ?
C1 C14 C15 115.4(3) . . ?
C13 C14 H14 107.1(18) . . ?
C1 C14 H14 105.4(18) . . ?
C15 C14 H14 106.3(17) . . ?
C16 C15 C14 115.8(3) . . ?
C16 C15 Fe1 114.1(2) . . ?
C14 C15 Fe1 93.04(19) . . ?
C16 C15 H15 114.3(19) . . ?
C14 C15 H15 114(2) . . ?
Fe1 C15 H15 103(2) . . ?
O5 C16 O6 121.6(3) . . ?
O5 C16 C15 127.0(3) . . ?
O6 C16 C15 111.4(3) . . ?
O7 C17 Fe1 178.0(3) . . ?
O8 C18 Fe1 175.0(3) . . ?
O9 C19 Fe1 178.6(3) . . ?
O6 C20 H20A 117(2) . . ?
O6 C20 H20B 105(3) . . ?
H20A C20 H20B 112(4) . . ?
O6 C20 H20C 106(2) . . ?
H20A C20 H20C 106(3) . . ?
H20B C20 H20C 112(4) . . ?
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 C19 1.798(3) . ?
Fe1 C17 1.801(4) . ?
Fe1 C18 1.819(4) . ?
Fe1 C12 2.087(3) . ?
Fe1 C15 2.106(3) . ?
Fe1 C11 2.145(4) . ?
Fe1 C13 2.162(3) . ?
O1 C7 1.198(4) . ?
O2 C7 1.344(4) . ?
O2 C8 1.444(4) . ?
O3 C9 1.203(4) . ?
O4 C9 1.344(4) . ?
O4 C10 1.449(4) . ?
O5 C16 1.219(4) . ?
O6 C16 1.354(4) . ?
O6 C20 1.451(4) . ?
O7 C17 1.136(4) . ?
O8 C18 1.135(4) . ?
O9 C19 1.135(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.408(5) . ?
C1 C14 1.511(5) . ?
C2 C3 1.395(5) . ?
C2 H2 0.95(4) . ?
C3 C4 1.402(4) . ?
C3 C7 1.497(4) . ?
C4 C5 1.399(5) . ?
C4 C9 1.483(5) . ?
C5 C6 1.386(5) . ?
C5 H5 0.85(4) . ?
C6 H6 0.92(3) . ?
C8 H8A 0.96(4) . ?
C8 H8B 0.93(5) . ?
C8 H8C 0.97(5) . ?
C10 H10A 1.05(4) . ?
C10 H10B 0.97(4) . ?
C10 H10C 0.93(3) . ?
C11 C12 1.404(5) . ?
C11 H11A 1.03(3) . ?
C11 H11B 0.95(4) . ?
C12 C13 1.389(5) . ?
C12 H12 0.94(4) . ?
C13 C14 1.510(5) . ?
C13 H13 0.92(3) . ?
C14 C15 1.529(4) . ?
C14 H14 0.94(3) . ?
C15 C16 1.465(5) . ?
C15 H15 0.94(3) . ?
C20 H20A 0.97(5) . ?
C20 H20B 0.93(5) . ?
C20 H20C 0.96(4) . ?
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
C6 C1 C2 C3 0.5(4) . . . . ?
C14 C1 C2 C3 180.0(3) . . . . ?
C1 C2 C3 C4 -2.9(5) . . . . ?
C1 C2 C3 C7 176.4(3) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C7 C3 C4 C5 -175.8(3) . . . . ?
C2 C3 C4 C9 -173.0(3) . . . . ?
C7 C3 C4 C9 7.8(4) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C9 C4 C5 C6 174.7(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C14 C1 C6 C5 -178.2(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C8 O2 C7 O1 7.8(5) . . . . ?
C8 O2 C7 C3 -176.8(3) . . . . ?
C2 C3 C7 O1 66.0(4) . . . . ?
C4 C3 C7 O1 -114.8(4) . . . . ?
C2 C3 C7 O2 -109.4(3) . . . . ?
C4 C3 C7 O2 69.9(4) . . . . ?
C10 O4 C9 O3 2.8(4) . . . . ?
C10 O4 C9 C4 -175.2(3) . . . . ?
C5 C4 C9 O3 -165.4(3) . . . . ?
C3 C4 C9 O3 10.9(5) . . . . ?
C5 C4 C9 O4 12.5(4) . . . . ?
C3 C4 C9 O4 -171.2(3) . . . . ?
C19 Fe1 C11 C12 -171.5(2) . . . . ?
C17 Fe1 C11 C12 36.1(6) . . . . ?
C18 Fe1 C11 C12 -76.7(2) . . . . ?
C15 Fe1 C11 C12 97.8(2) . . . . ?
C13 Fe1 C11 C12 28.0(2) . . . . ?
Fe1 C11 C12 C13 -55.9(3) . . . . ?
C19 Fe1 C12 C13 145.7(2) . . . . ?
C17 Fe1 C12 C13 -33.2(3) . . . . ?
C18 Fe1 C12 C13 -120.7(2) . . . . ?
C15 Fe1 C12 C13 54.7(2) . . . . ?
C11 Fe1 C12 C13 134.5(3) . . . . ?
C19 Fe1 C12 C11 11.3(3) . . . . ?
C17 Fe1 C12 C11 -167.7(2) . . . . ?
C18 Fe1 C12 C11 104.9(2) . . . . ?
C15 Fe1 C12 C11 -79.8(2) . . . . ?
C13 Fe1 C12 C11 -134.5(3) . . . . ?
C11 C12 C13 C14 -20.0(5) . . . . ?
Fe1 C12 C13 C14 -75.4(3) . . . . ?
C11 C12 C13 Fe1 55.5(3) . . . . ?
C19 Fe1 C13 C12 -78.0(4) . . . . ?
C17 Fe1 C13 C12 154.0(2) . . . . ?
C18 Fe1 C13 C12 63.5(2) . . . . ?
C15 Fe1 C13 C12 -118.9(2) . . . . ?
C11 Fe1 C13 C12 -28.4(2) . . . . ?
C19 Fe1 C13 C14 49.7(4) . . . . ?
C17 Fe1 C13 C14 -78.3(2) . . . . ?
C18 Fe1 C13 C14 -168.8(2) . . . . ?
C12 Fe1 C13 C14 127.7(3) . . . . ?
C15 Fe1 C13 C14 8.81(19) . . . . ?
C11 Fe1 C13 C14 99.3(2) . . . . ?
C12 C13 C14 C1 -77.2(4) . . . . ?
Fe1 C13 C14 C1 -141.1(2) . . . . ?
C12 C13 C14 C15 52.1(4) . . . . ?
Fe1 C13 C14 C15 -11.7(3) . . . . ?
C6 C1 C14 C13 15.3(4) . . . . ?
C2 C1 C14 C13 -164.2(3) . . . . ?
C6 C1 C14 C15 -108.9(4) . . . . ?
C2 C1 C14 C15 71.6(4) . . . . ?
C13 C14 C15 C16 130.8(3) . . . . ?
C1 C14 C15 C16 -98.9(4) . . . . ?
C13 C14 C15 Fe1 12.1(3) . . . . ?
C1 C14 C15 Fe1 142.3(2) . . . . ?
C19 Fe1 C15 C16 67.8(3) . . . . ?
C17 Fe1 C15 C16 -34.6(3) . . . . ?
C18 Fe1 C15 C16 -104.4(15) . . . . ?
C12 Fe1 C15 C16 -161.6(3) . . . . ?
C11 Fe1 C15 C16 160.1(3) . . . . ?
C13 Fe1 C15 C16 -128.9(3) . . . . ?
C19 Fe1 C15 C14 -172.1(2) . . . . ?
C17 Fe1 C15 C14 85.5(2) . . . . ?
C18 Fe1 C15 C14 15.7(16) . . . . ?
C12 Fe1 C15 C14 -41.4(2) . . . . ?
C11 Fe1 C15 C14 -79.7(2) . . . . ?
C13 Fe1 C15 C14 -8.71(19) . . . . ?
C20 O6 C16 O5 -3.5(5) . . . . ?
C20 O6 C16 C15 175.8(3) . . . . ?
C14 C15 C16 O5 -11.3(5) . . . . ?
Fe1 C15 C16 O5 95.1(4) . . . . ?
C14 C15 C16 O6 169.5(3) . . . . ?
Fe1 C15 C16 O6 -84.2(3) . . . . ?
C19 Fe1 C17 O7 95(8) . . . . ?
C18 Fe1 C17 O7 1(8) . . . . ?
C12 Fe1 C17 O7 -85(8) . . . . ?
C15 Fe1 C17 O7 -174(100) . . . . ?
C11 Fe1 C17 O7 -113(8) . . . . ?
C13 Fe1 C17 O7 -105(8) . . . . ?
C19 Fe1 C18 O8 -93(3) . . . . ?
C17 Fe1 C18 O8 10(3) . . . . ?
C12 Fe1 C18 O8 137(3) . . . . ?
C15 Fe1 C18 O8 80(4) . . . . ?
C11 Fe1 C18 O8 174(3) . . . . ?
C13 Fe1 C18 O8 103(3) . . . . ?
C17 Fe1 C19 O9 -163(14) . . . . ?
C18 Fe1 C19 O9 -73(14) . . . . ?
C12 Fe1 C19 O9 18(14) . . . . ?
C15 Fe1 C19 O9 108(14) . . . . ?
C11 Fe1 C19 O9 25(14) . . . . ?
C13 Fe1 C19 O9 70(14) . . . . ?
