#------------------------------------------------------------------------------
#$Date: 2016-03-25 07:49:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001252.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_7001252
loop_
_publ_author_name
'Niemeyer, Jochen'
'Kehr, Gerald'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Selective synthesis of the 2-hydroxyferrocene-aldimine
 enantiomers---extended planar chiral analogues of the
 “flat” salicylaldimine ligand family
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3716
_journal_page_last               3730
_journal_paper_doi               10.1039/b822735g
_journal_year                    2009
_chemical_formula_sum            'C27 H28 Fe O2 Si'
_chemical_formula_weight         468.43
_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                91.75(1)
_cell_angle_beta                 103.04(1)
_cell_angle_gamma                106.67(1)
_cell_formula_units_Z            2
_cell_length_a                   9.377(1)
_cell_length_b                   10.308(1)
_cell_length_c                   12.984(1)
_cell_measurement_reflns_used    11999
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1165.1(2)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10991
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3438
_reflns_number_total             4713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822735g.txt
_cod_data_source_block           erk3373
_cod_original_cell_volume        1165.14(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001252
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
Fe Fe 0.98804(4) 0.34131(4) 0.24019(2) 0.03397(14) Uani 1 1 d . . .
Si1 Si 0.78177(8) -0.11016(7) 0.23554(5) 0.02699(18) Uani 1 1 d . . .
O1 O 0.7819(2) 0.04990(16) 0.22693(11) 0.0343(4) Uani 1 1 d . . .
O2 O 0.5830(3) 0.3616(2) 0.24757(17) 0.0680(7) Uani 1 1 d . . .
C1 C 0.8615(3) 0.1692(2) 0.28849(17) 0.0322(6) Uani 1 1 d . . .
C2 C 0.7961(3) 0.2775(3) 0.29727(18) 0.0351(6) Uani 1 1 d . . .
C3 C 0.9118(4) 0.3864(3) 0.36679(18) 0.0430(7) Uani 1 1 d . . .
H3 H 0.9020 0.4724 0.3863 0.052 Uiso 1 1 calc R . .
C4 C 1.0420(4) 0.3437(3) 0.40080(18) 0.0470(8) Uani 1 1 d . . .
H4 H 1.1351 0.3964 0.4483 0.056 Uiso 1 1 calc R . .
C5 C 1.0140(3) 0.2103(3) 0.35370(18) 0.0405(7) Uani 1 1 d . . .
H5 H 1.0838 0.1581 0.3637 0.049 Uiso 1 1 calc R . .
C6 C 0.6446(4) 0.2755(3) 0.2373(2) 0.0455(7) Uani 1 1 d . . .
H6 H 0.5893 0.2002 0.1856 0.055 Uiso 1 1 calc R . .
C7 C 0.6659(3) -0.1949(3) 0.09895(17) 0.0339(6) Uani 1 1 d . . .
C8 C 0.4979(3) -0.2049(4) 0.0870(2) 0.0584(9) Uani 1 1 d . . .
H8A H 0.4392 -0.2442 0.0149 0.088 Uiso 1 1 calc R . .
H8B H 0.4886 -0.1139 0.1000 0.088 Uiso 1 1 calc R . .
H8C H 0.4574 -0.2632 0.1385 0.088 Uiso 1 1 calc R . .
C9 C 0.6816(4) -0.3368(3) 0.0783(2) 0.0500(8) Uani 1 1 d . . .
H9A H 0.6166 -0.3790 0.0083 0.075 Uiso 1 1 calc R . .
H9B H 0.6495 -0.3934 0.1332 0.075 Uiso 1 1 calc R . .
H9C H 0.7889 -0.3288 0.0802 0.075 Uiso 1 1 calc R . .
C10 C 0.7244(4) -0.1078(3) 0.01428(18) 0.0441(7) Uani 1 1 d . . .
H10A H 0.8329 -0.0998 0.0210 0.066 Uiso 1 1 calc R . .
H10B H 0.7132 -0.0170 0.0245 0.066 Uiso 1 1 calc R . .
H10C H 0.6644 -0.1511 -0.0566 0.066 Uiso 1 1 calc R . .
C11 C 0.6888(3) -0.1764(2) 0.34402(16) 0.0283(5) Uani 1 1 d . . .
C12 C 0.6172(3) -0.3138(3) 0.34487(19) 0.0423(7) Uani 1 1 d . . .
H12 H 0.6173 -0.3761 0.2895 0.051 Uiso 1 1 calc R . .
C13 C 0.5453(4) -0.3632(3) 0.42416(19) 0.0495(8) Uani 1 1 d . . .
H13 H 0.4951 -0.4578 0.4220 0.059 Uiso 1 1 calc R . .
C14 C 0.5472(4) -0.2737(3) 0.5066(2) 0.0483(8) Uani 1 1 d . . .
H14 H 0.4993 -0.3066 0.5618 0.058 Uiso 1 1 calc R . .
C15 C 0.6185(4) -0.1375(3) 0.50791(19) 0.0448(7) Uani 1 1 d . . .
H15 H 0.6205 -0.0761 0.5647 0.054 Uiso 1 1 calc R . .
C16 C 0.6880(3) -0.0879(3) 0.42744(17) 0.0374(6) Uani 1 1 d . . .
H16 H 0.7354 0.0071 0.4291 0.045 Uiso 1 1 calc R . .
C17 C 0.9801(3) -0.1242(2) 0.26606(17) 0.0297(6) Uani 1 1 d . . .
C18 C 1.0290(3) -0.1988(3) 0.34795(18) 0.0353(6) Uani 1 1 d . . .
H18 H 0.9623 -0.2367 0.3919 0.042 Uiso 1 1 calc R . .
C19 C 1.1716(3) -0.2186(3) 0.36630(19) 0.0409(7) Uani 1 1 d . . .
H19 H 1.2017 -0.2700 0.4221 0.049 Uiso 1 1 calc R . .
C20 C 1.2703(3) -0.1645(3) 0.3043(2) 0.0419(7) Uani 1 1 d . . .
H20 H 1.3679 -0.1793 0.3165 0.050 Uiso 1 1 calc R . .
C21 C 1.2271(3) -0.0884(3) 0.2241(2) 0.0438(7) Uani 1 1 d . . .
H21 H 1.2954 -0.0500 0.1814 0.053 Uiso 1 1 calc R . .
C22 C 1.0850(3) -0.0684(3) 0.20617(19) 0.0377(6) Uani 1 1 d . . .
H22 H 1.0574 -0.0148 0.1513 0.045 Uiso 1 1 calc R . .
C31 C 0.9301(4) 0.3978(3) 0.09027(19) 0.0520(8) Uani 1 1 d . . .
H31 H 0.8296 0.3924 0.0511 0.062 Uiso 1 1 calc R . .
C32 C 1.0021(4) 0.2946(3) 0.0900(2) 0.0573(9) Uani 1 1 d . . .
H32 H 0.9581 0.2075 0.0506 0.069 Uiso 1 1 calc R . .
C33 C 1.1496(4) 0.3432(4) 0.1579(2) 0.0608(9) Uani 1 1 d . . .
H33 H 1.2231 0.2949 0.1728 0.073 Uiso 1 1 calc R . .
C34 C 1.1691(4) 0.4765(3) 0.2001(2) 0.0495(8) Uani 1 1 d . . .
H34 H 1.2586 0.5340 0.2483 0.059 Uiso 1 1 calc R . .
C35 C 1.0339(4) 0.5099(3) 0.1589(2) 0.0460(7) Uani 1 1 d . . .
H35 H 1.0157 0.5935 0.1747 0.055 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 '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_
_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
C3 Fe C4 40.34(11) . . ?
C3 Fe C1 69.13(10) . . ?
C4 Fe C1 68.29(11) . . ?
C3 Fe C32 163.32(14) . . ?
C4 Fe C32 155.16(14) . . ?
C1 Fe C32 107.68(11) . . ?
C3 Fe C33 155.24(14) . . ?
C4 Fe C33 119.97(14) . . ?
C1 Fe C33 123.38(12) . . ?
C32 Fe C33 40.27(14) . . ?
C3 Fe C2 41.22(11) . . ?
C4 Fe C2 68.33(12) . . ?
C1 Fe C2 41.12(10) . . ?
C32 Fe C2 125.76(13) . . ?
C33 Fe C2 161.35(12) . . ?
C3 Fe C34 121.06(12) . . ?
C4 Fe C34 107.30(12) . . ?
C1 Fe C34 159.90(11) . . ?
C32 Fe C34 67.59(12) . . ?
C33 Fe C34 40.41(12) . . ?
C2 Fe C34 157.37(11) . . ?
C3 Fe C31 126.40(13) . . ?
C4 Fe C31 162.17(12) . . ?
C1 Fe C31 122.63(11) . . ?
C32 Fe C31 40.51(12) . . ?
C33 Fe C31 67.88(13) . . ?
C2 Fe C31 109.57(12) . . ?
C34 Fe C31 67.40(12) . . ?
C3 Fe C5 68.76(11) . . ?
C4 Fe C5 40.61(10) . . ?
C1 Fe C5 40.76(10) . . ?
C32 Fe C5 120.23(12) . . ?
C33 Fe C5 105.76(12) . . ?
C2 Fe C5 68.88(11) . . ?
C34 Fe C5 123.19(12) . . ?
C31 Fe C5 156.69(12) . . ?
C3 Fe C35 108.75(11) . . ?
C4 Fe C35 124.97(11) . . ?
C1 Fe C35 158.27(12) . . ?
C32 Fe C35 67.78(12) . . ?
C33 Fe C35 67.86(13) . . ?
C2 Fe C35 122.99(11) . . ?
C34 Fe C35 40.06(12) . . ?
C31 Fe C35 40.13(11) . . ?
C5 Fe C35 160.30(12) . . ?
O1 Si1 C17 111.57(10) . . ?
O1 Si1 C11 108.25(10) . . ?
C17 Si1 C11 109.08(10) . . ?
O1 Si1 C7 102.34(10) . . ?
C17 Si1 C7 112.24(11) . . ?
C11 Si1 C7 113.17(12) . . ?
C1 O1 Si1 134.10(14) . . ?
O1 C1 C5 129.3(2) . . ?
O1 C1 C2 122.4(2) . . ?
C5 C1 C2 108.3(2) . . ?
O1 C1 Fe 126.27(15) . . ?
C5 C1 Fe 70.17(15) . . ?
C2 C1 Fe 69.70(15) . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 C6 128.6(2) . . ?
C1 C2 C6 124.1(2) . . ?
C3 C2 Fe 68.74(16) . . ?
C1 C2 Fe 69.18(15) . . ?
C6 C2 Fe 123.10(17) . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 Fe 69.98(15) . . ?
C2 C3 Fe 70.04(14) . . ?
C3 C4 C5 109.8(3) . . ?
C3 C4 Fe 69.68(14) . . ?
C5 C4 Fe 70.50(14) . . ?
C4 C5 C1 107.0(2) . . ?
C4 C5 Fe 68.89(14) . . ?
C1 C5 Fe 69.07(13) . . ?
O2 C6 C2 125.5(3) . . ?
C8 C7 C9 109.9(2) . . ?
C8 C7 C10 108.3(2) . . ?
C9 C7 C10 107.7(2) . . ?
C8 C7 Si1 109.74(17) . . ?
C9 C7 Si1 111.88(17) . . ?
C10 C7 Si1 109.18(18) . . ?
C12 C11 C16 117.4(2) . . ?
C12 C11 Si1 121.75(18) . . ?
C16 C11 Si1 120.8(2) . . ?
C11 C12 C13 122.0(2) . . ?
C14 C13 C12 119.5(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 C16 120.9(2) . . ?
C15 C16 C11 120.7(3) . . ?
C22 C17 C18 116.3(2) . . ?
C22 C17 Si1 122.61(17) . . ?
C18 C17 Si1 121.0(2) . . ?
C19 C18 C17 121.6(3) . . ?
C20 C19 C18 120.3(2) . . ?
C19 C20 C21 119.7(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C17 122.1(2) . . ?
C35 C31 C32 107.8(3) . . ?
C35 C31 Fe 70.03(14) . . ?
C32 C31 Fe 69.27(15) . . ?
C33 C32 C31 108.2(3) . . ?
C33 C32 Fe 69.91(16) . . ?
C31 C32 Fe 70.22(15) . . ?
C32 C33 C34 107.6(3) . . ?
C32 C33 Fe 69.82(18) . . ?
C34 C33 Fe 70.07(17) . . ?
C35 C34 C33 108.5(3) . . ?
C35 C34 Fe 70.22(17) . . ?
C33 C34 Fe 69.52(18) . . ?
C34 C35 C31 107.9(3) . . ?
C34 C35 Fe 69.72(16) . . ?
C31 C35 Fe 69.85(15) . . ?
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
Fe C3 2.026(3) . ?
Fe C4 2.029(2) . ?
Fe C1 2.036(3) . ?
Fe C32 2.036(3) . ?
Fe C33 2.037(3) . ?
Fe C2 2.043(3) . ?
Fe C34 2.044(3) . ?
Fe C31 2.049(2) . ?
Fe C5 2.051(2) . ?
Fe C35 2.051(3) . ?
Si1 O1 1.6567(16) . ?
Si1 C17 1.860(3) . ?
Si1 C11 1.866(2) . ?
Si1 C7 1.892(2) . ?
O1 C1 1.361(3) . ?
O2 C6 1.209(3) . ?
C1 C5 1.423(4) . ?
C1 C2 1.432(3) . ?
C2 C3 1.432(4) . ?
C2 C6 1.452(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.416(4) . ?
C7 C8 1.521(4) . ?
C7 C9 1.534(4) . ?
C7 C10 1.538(3) . ?
C11 C12 1.384(4) . ?
C11 C16 1.397(3) . ?
C12 C13 1.386(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.369(4) . ?
C15 C16 1.388(4) . ?
C17 C22 1.397(4) . ?
C17 C18 1.402(3) . ?
C18 C19 1.380(4) . ?
C19 C20 1.372(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.376(4) . ?
C31 C35 1.406(4) . ?
C31 C32 1.414(4) . ?
C32 C33 1.402(5) . ?
C33 C34 1.410(4) . ?
C34 C35 1.403(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
C17 Si1 O1 C1 -47.8(2) . . . . ?
C11 Si1 O1 C1 72.3(2) . . . . ?
C7 Si1 O1 C1 -168.0(2) . . . . ?
Si1 O1 C1 C5 31.6(4) . . . . ?
Si1 O1 C1 C2 -147.69(19) . . . . ?
Si1 O1 C1 Fe 124.86(18) . . . . ?
C3 Fe C1 O1 153.9(2) . . . . ?
C4 Fe C1 O1 -162.7(2) . . . . ?
C32 Fe C1 O1 -8.7(3) . . . . ?
C33 Fe C1 O1 -50.2(3) . . . . ?
C2 Fe C1 O1 115.9(3) . . . . ?
C34 Fe C1 O1 -81.7(4) . . . . ?
C31 Fe C1 O1 33.3(3) . . . . ?
C5 Fe C1 O1 -124.8(3) . . . . ?
C35 Fe C1 O1 65.5(4) . . . . ?
C3 Fe C1 C5 -81.28(16) . . . . ?
C4 Fe C1 C5 -37.86(16) . . . . ?
C32 Fe C1 C5 116.08(18) . . . . ?
C33 Fe C1 C5 74.58(19) . . . . ?
C2 Fe C1 C5 -119.3(2) . . . . ?
C34 Fe C1 C5 43.1(3) . . . . ?
C31 Fe C1 C5 158.05(16) . . . . ?
C35 Fe C1 C5 -169.7(3) . . . . ?
C3 Fe C1 C2 38.05(14) . . . . ?
C4 Fe C1 C2 81.48(16) . . . . ?
C32 Fe C1 C2 -124.59(17) . . . . ?
C33 Fe C1 C2 -166.09(16) . . . . ?
C34 Fe C1 C2 162.5(3) . . . . ?
C31 Fe C1 C2 -82.61(18) . . . . ?
C5 Fe C1 C2 119.3(2) . . . . ?
C35 Fe C1 C2 -50.4(3) . . . . ?
O1 C1 C2 C3 -179.3(2) . . . . ?
C5 C1 C2 C3 1.3(3) . . . . ?
Fe C1 C2 C3 -58.47(17) . . . . ?
O1 C1 C2 C6 -4.2(4) . . . . ?
C5 C1 C2 C6 176.4(2) . . . . ?
Fe C1 C2 C6 116.6(2) . . . . ?
O1 C1 C2 Fe -120.8(2) . . . . ?
C5 C1 C2 Fe 59.76(17) . . . . ?
C4 Fe C2 C3 37.70(15) . . . . ?
C1 Fe C2 C3 119.1(2) . . . . ?
C32 Fe C2 C3 -165.77(17) . . . . ?
C33 Fe C2 C3 158.0(3) . . . . ?
C34 Fe C2 C3 -45.3(3) . . . . ?
C31 Fe C2 C3 -123.37(17) . . . . ?
C5 Fe C2 C3 81.46(16) . . . . ?
C35 Fe C2 C3 -80.82(17) . . . . ?
C3 Fe C2 C1 -119.1(2) . . . . ?
C4 Fe C2 C1 -81.36(15) . . . . ?
C32 Fe C2 C1 75.17(18) . . . . ?
C33 Fe C2 C1 38.9(4) . . . . ?
C34 Fe C2 C1 -164.4(2) . . . . ?
C31 Fe C2 C1 117.57(15) . . . . ?
C5 Fe C2 C1 -37.60(14) . . . . ?
C35 Fe C2 C1 160.12(14) . . . . ?
C3 Fe C2 C6 123.0(3) . . . . ?
C4 Fe C2 C6 160.7(3) . . . . ?
C1 Fe C2 C6 -117.9(3) . . . . ?
C32 Fe C2 C6 -42.8(3) . . . . ?
C33 Fe C2 C6 -79.0(4) . . . . ?
C34 Fe C2 C6 77.7(4) . . . . ?
C31 Fe C2 C6 -0.4(3) . . . . ?
C5 Fe C2 C6 -155.5(2) . . . . ?
C35 Fe C2 C6 42.2(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C6 C2 C3 C4 -176.1(2) . . . . ?
Fe C2 C3 C4 -60.05(18) . . . . ?
C1 C2 C3 Fe 58.75(16) . . . . ?
C6 C2 C3 Fe -116.1(3) . . . . ?
C1 Fe C3 C4 80.64(18) . . . . ?
C32 Fe C3 C4 162.6(4) . . . . ?
C33 Fe C3 C4 -44.7(3) . . . . ?
C2 Fe C3 C4 118.6(2) . . . . ?
C34 Fe C3 C4 -80.0(2) . . . . ?
C31 Fe C3 C4 -163.53(17) . . . . ?
C5 Fe C3 C4 36.81(17) . . . . ?
C35 Fe C3 C4 -122.37(18) . . . . ?
C4 Fe C3 C2 -118.6(2) . . . . ?
C1 Fe C3 C2 -37.96(14) . . . . ?
C32 Fe C3 C2 44.0(4) . . . . ?
C33 Fe C3 C2 -163.3(3) . . . . ?
C34 Fe C3 C2 161.37(15) . . . . ?
C31 Fe C3 C2 77.87(19) . . . . ?
C5 Fe C3 C2 -81.79(16) . . . . ?
C35 Fe C3 C2 119.03(16) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
Fe C3 C4 C5 -59.25(19) . . . . ?
C2 C3 C4 Fe 60.09(17) . . . . ?
C1 Fe C4 C3 -82.91(18) . . . . ?
C32 Fe C4 C3 -168.2(3) . . . . ?
C33 Fe C4 C3 160.10(18) . . . . ?
C2 Fe C4 C3 -38.50(16) . . . . ?
C34 Fe C4 C3 117.92(18) . . . . ?
C31 Fe C4 C3 48.2(5) . . . . ?
C5 Fe C4 C3 -120.9(3) . . . . ?
C35 Fe C4 C3 77.4(2) . . . . ?
C3 Fe C4 C5 120.9(3) . . . . ?
C1 Fe C4 C5 37.99(17) . . . . ?
C32 Fe C4 C5 -47.3(4) . . . . ?
C33 Fe C4 C5 -79.0(2) . . . . ?
C2 Fe C4 C5 82.40(18) . . . . ?
C34 Fe C4 C5 -121.18(18) . . . . ?
C31 Fe C4 C5 169.1(4) . . . . ?
C35 Fe C4 C5 -161.67(17) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
Fe C4 C5 C1 -58.79(17) . . . . ?
C3 C4 C5 Fe 58.76(18) . . . . ?
O1 C1 C5 C4 179.9(2) . . . . ?
C2 C1 C5 C4 -0.8(3) . . . . ?
Fe C1 C5 C4 58.68(18) . . . . ?
O1 C1 C5 Fe 121.2(2) . . . . ?
C2 C1 C5 Fe -59.47(17) . . . . ?
C3 Fe C5 C4 -36.57(18) . . . . ?
C1 Fe C5 C4 -118.8(2) . . . . ?
C32 Fe C5 C4 159.1(2) . . . . ?
C33 Fe C5 C4 117.9(2) . . . . ?
C2 Fe C5 C4 -80.93(19) . . . . ?
C34 Fe C5 C4 77.5(2) . . . . ?
C31 Fe C5 C4 -171.6(3) . . . . ?
C35 Fe C5 C4 49.8(4) . . . . ?
C3 Fe C5 C1 82.27(17) . . . . ?
C4 Fe C5 C1 118.8(2) . . . . ?
C32 Fe C5 C1 -82.09(19) . . . . ?
C33 Fe C5 C1 -123.23(17) . . . . ?
C2 Fe C5 C1 37.92(14) . . . . ?
C34 Fe C5 C1 -163.69(15) . . . . ?
C31 Fe C5 C1 -52.7(4) . . . . ?
C35 Fe C5 C1 168.7(3) . . . . ?
C3 C2 C6 O2 -10.6(4) . . . . ?
C1 C2 C6 O2 175.4(3) . . . . ?
Fe C2 C6 O2 -98.7(3) . . . . ?
O1 Si1 C7 C8 -71.4(2) . . . . ?
C17 Si1 C7 C8 168.87(19) . . . . ?
C11 Si1 C7 C8 44.9(2) . . . . ?
O1 Si1 C7 C9 166.33(19) . . . . ?
C17 Si1 C7 C9 46.6(2) . . . . ?
C11 Si1 C7 C9 -77.4(2) . . . . ?
O1 Si1 C7 C10 47.2(2) . . . . ?
C17 Si1 C7 C10 -72.5(2) . . . . ?
C11 Si1 C7 C10 163.48(17) . . . . ?
O1 Si1 C11 C12 154.0(2) . . . . ?
C17 Si1 C11 C12 -84.4(2) . . . . ?
C7 Si1 C11 C12 41.3(2) . . . . ?
O1 Si1 C11 C16 -25.4(2) . . . . ?
C17 Si1 C11 C16 96.2(2) . . . . ?
C7 Si1 C11 C16 -138.1(2) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
Si1 C11 C12 C13 -178.7(2) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
Si1 C11 C16 C15 179.9(2) . . . . ?
O1 Si1 C17 C22 -52.8(2) . . . . ?
C11 Si1 C17 C22 -172.3(2) . . . . ?
C7 Si1 C17 C22 61.4(2) . . . . ?
O1 Si1 C17 C18 130.81(19) . . . . ?
C11 Si1 C17 C18 11.3(2) . . . . ?
C7 Si1 C17 C18 -115.0(2) . . . . ?
C22 C17 C18 C19 -1.6(4) . . . . ?
Si1 C17 C18 C19 175.06(19) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C17 -0.8(4) . . . . ?
C18 C17 C22 C21 1.8(4) . . . . ?
Si1 C17 C22 C21 -174.7(2) . . . . ?
C3 Fe C31 C35 75.2(2) . . . . ?
C4 Fe C31 C35 38.4(5) . . . . ?
C1 Fe C31 C35 162.15(17) . . . . ?
C32 Fe C31 C35 -119.0(3) . . . . ?
C33 Fe C31 C35 -81.4(2) . . . . ?
C2 Fe C31 C35 118.36(19) . . . . ?
C34 Fe C31 C35 -37.58(18) . . . . ?
C5 Fe C31 C35 -159.8(3) . . . . ?
C3 Fe C31 C32 -165.74(19) . . . . ?
C4 Fe C31 C32 157.4(4) . . . . ?
C1 Fe C31 C32 -78.8(2) . . . . ?
C33 Fe C31 C32 37.6(2) . . . . ?
C2 Fe C31 C32 -122.6(2) . . . . ?
C34 Fe C31 C32 81.5(2) . . . . ?
C5 Fe C31 C32 -40.7(4) . . . . ?
C35 Fe C31 C32 119.0(3) . . . . ?
C35 C31 C32 C33 -0.2(3) . . . . ?
Fe C31 C32 C33 -59.8(2) . . . . ?
C35 C31 C32 Fe 59.66(18) . . . . ?
C3 Fe C32 C33 162.7(4) . . . . ?
C4 Fe C32 C33 -44.8(4) . . . . ?
C1 Fe C32 C33 -121.13(19) . . . . ?
C2 Fe C32 C33 -162.98(17) . . . . ?
C34 Fe C32 C33 38.05(19) . . . . ?
C31 Fe C32 C33 119.0(3) . . . . ?
C5 Fe C32 C33 -78.4(2) . . . . ?
C35 Fe C32 C33 81.5(2) . . . . ?
C3 Fe C32 C31 43.7(5) . . . . ?
C4 Fe C32 C31 -163.8(3) . . . . ?
C1 Fe C32 C31 119.87(19) . . . . ?
C33 Fe C32 C31 -119.0(3) . . . . ?
C2 Fe C32 C31 78.0(2) . . . . ?
C34 Fe C32 C31 -81.0(2) . . . . ?
C5 Fe C32 C31 162.62(18) . . . . ?
C35 Fe C32 C31 -37.49(19) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
Fe C32 C33 C34 -60.1(2) . . . . ?
C31 C32 C33 Fe 60.03(19) . . . . ?
C3 Fe C33 C32 -168.2(2) . . . . ?
C4 Fe C33 C32 160.03(18) . . . . ?
C1 Fe C33 C32 77.6(2) . . . . ?
C2 Fe C33 C32 48.0(4) . . . . ?
C34 Fe C33 C32 -118.5(3) . . . . ?
C31 Fe C33 C32 -37.82(18) . . . . ?
C5 Fe C33 C32 118.43(19) . . . . ?
C35 Fe C33 C32 -81.3(2) . . . . ?
C3 Fe C33 C34 -49.8(4) . . . . ?
C4 Fe C33 C34 -81.5(2) . . . . ?
C1 Fe C33 C34 -163.93(16) . . . . ?
C32 Fe C33 C34 118.5(3) . . . . ?
C2 Fe C33 C34 166.4(3) . . . . ?
C31 Fe C33 C34 80.65(19) . . . . ?
C5 Fe C33 C34 -123.09(18) . . . . ?
C35 Fe C33 C34 37.18(17) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
Fe C33 C34 C35 -59.6(2) . . . . ?
C32 C33 C34 Fe 60.0(2) . . . . ?
C3 Fe C34 C35 -82.34(19) . . . . ?
C4 Fe C34 C35 -124.23(17) . . . . ?
C1 Fe C34 C35 161.8(3) . . . . ?
C32 Fe C34 C35 81.65(19) . . . . ?
C33 Fe C34 C35 119.6(3) . . . . ?
C2 Fe C34 C35 -49.2(3) . . . . ?
C31 Fe C34 C35 37.64(17) . . . . ?
C5 Fe C34 C35 -165.95(15) . . . . ?
C3 Fe C34 C33 158.08(19) . . . . ?
C4 Fe C34 C33 116.2(2) . . . . ?
C1 Fe C34 C33 42.2(4) . . . . ?
C32 Fe C34 C33 -37.92(19) . . . . ?
C2 Fe C34 C33 -168.8(2) . . . . ?
C31 Fe C34 C33 -81.9(2) . . . . ?
C5 Fe C34 C33 74.5(2) . . . . ?
C35 Fe C34 C33 -119.6(3) . . . . ?
C33 C34 C35 C31 -0.4(3) . . . . ?
Fe C34 C35 C31 -59.65(19) . . . . ?
C33 C34 C35 Fe 59.2(2) . . . . ?
C32 C31 C35 C34 0.4(3) . . . . ?
Fe C31 C35 C34 59.57(18) . . . . ?
C32 C31 C35 Fe -59.19(18) . . . . ?
C3 Fe C35 C34 116.29(18) . . . . ?
C4 Fe C35 C34 74.4(2) . . . . ?
C1 Fe C35 C34 -163.2(2) . . . . ?
C32 Fe C35 C34 -81.1(2) . . . . ?
C33 Fe C35 C34 -37.49(17) . . . . ?
C2 Fe C35 C34 159.68(16) . . . . ?
C31 Fe C35 C34 -119.0(3) . . . . ?
C5 Fe C35 C34 37.1(4) . . . . ?
C3 Fe C35 C31 -124.73(19) . . . . ?
C4 Fe C35 C31 -166.58(19) . . . . ?
C1 Fe C35 C31 -44.2(4) . . . . ?
C32 Fe C35 C31 37.8(2) . . . . ?
C33 Fe C35 C31 81.5(2) . . . . ?
C2 Fe C35 C31 -81.3(2) . . . . ?
C34 Fe C35 C31 119.0(3) . . . . ?
C5 Fe C35 C31 156.0(3) . . . . ?
