#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/60/4066074.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_4066074
loop_
_publ_author_name
'Bruña, Sonia'
'González-Vadillo, Ana M'
'Nieto, Daniel'
'Pastor, César'
'Cuadrado, Isabel'
_publ_section_title
;
 Vinyl-Functionalized Silanes and Disiloxanes with Electronically
 Communicated Ferrocenyl Units†
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2796
_journal_paper_doi               10.1021/om1002733
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C44 H42 Fe4 O Si2'
_chemical_formula_sum            'C44 H42 Fe4 O Si2'
_chemical_formula_weight         866.36
_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                109.368(5)
_cell_angle_beta                 105.461(5)
_cell_angle_gamma                94.265(7)
_cell_formula_units_Z            1
_cell_length_a                   8.4320(11)
_cell_length_b                   9.9481(13)
_cell_length_c                   11.9920(14)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.55
_cell_volume                     899.9(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42901
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.7295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0222
_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)+(0.0289P)²+0.3687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                4103
_reflns_number_total             4624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1002733_si_002.cif
_cod_data_source_block           8
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066074
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
Si1 Si 0.40555(5) 0.55215(4) 0.38930(3) 0.01624(9) Uani 1 1 d .
O1 O 0.5000 0.5000 0.5000 0.0290(4) Uani 1 2 d S
Fe1 Fe 0.09638(2) 0.24394(2) 0.227948(17) 0.01533(6) Uani 1 1 d .
Fe2 Fe 0.53035(2) 0.74010(2) 0.214734(18) 0.01599(6) Uani 1 1 d .
C1 C 0.2541(2) 0.66204(19) 0.44306(16) 0.0297(4) Uani 1 1 d .
C2 C 0.2207(2) 0.7839(2) 0.42943(19) 0.0359(4) Uani 1 1 d .
C3 C 0.29803(18) 0.38960(15) 0.24927(13) 0.0169(3) Uani 1 1 d .
C4 C 0.33617(18) 0.24611(15) 0.22052(13) 0.0175(3) Uani 1 1 d .
C5 C 0.22147(19) 0.15344(16) 0.10445(13) 0.0202(3) Uani 1 1 d .
C6 C 0.11095(19) 0.23762(16) 0.05925(13) 0.0204(3) Uani 1 1 d .
C7 C 0.15751(19) 0.38199(16) 0.14751(13) 0.0195(3) Uani 1 1 d .
C8 C 0.05816(19) 0.28781(18) 0.39696(14) 0.0223(3) Uani 1 1 d .
C9 C 0.0521(2) 0.13726(18) 0.33918(14) 0.0230(3) Uani 1 1 d .
C10 C -0.0775(2) 0.08583(19) 0.22401(15) 0.0268(3) Uani 1 1 d .
C11 C -0.1522(2) 0.2049(2) 0.21026(16) 0.0295(4) Uani 1 1 d .
C12 C -0.0680(2) 0.3300(2) 0.31670(16) 0.0268(3) Uani 1 1 d .
C13 C 0.56329(17) 0.65551(15) 0.35281(12) 0.0158(3) Uani 1 1 d .
C14 C 0.62856(19) 0.80836(16) 0.40269(13) 0.0196(3) Uani 1 1 d .
C15 C 0.75362(19) 0.83493(18) 0.34958(14) 0.0238(3) Uani 1 1 d .
C16 C 0.76814(19) 0.70070(19) 0.26610(14) 0.0240(3) Uani 1 1 d .
C17 C 0.65116(18) 0.59061(17) 0.26740(13) 0.0190(3) Uani 1 1 d .
C18 C 0.2808(2) 0.71952(18) 0.12954(15) 0.0240(3) Uani 1 1 d .
C19 C 0.3603(2) 0.86673(18) 0.17533(16) 0.0265(3) Uani 1 1 d .
C20 C 0.4853(2) 0.87472(19) 0.11763(16) 0.0285(3) Uani 1 1 d .
C21 C 0.4839(2) 0.7330(2) 0.03673(15) 0.0290(4) Uani 1 1 d .
C22 C 0.3568(2) 0.63693(19) 0.04426(14) 0.0256(3) Uani 1 1 d .
H1 H 0.195(3) 0.627(2) 0.483(2) 0.048(7) Uiso 1 1 d .
H2A H 0.140(3) 0.834(2) 0.466(2) 0.038(6) Uiso 1 1 d .
H2B H 0.274(3) 0.828(2) 0.391(2) 0.038(6) Uiso 1 1 d .
H4 H 0.422(2) 0.218(2) 0.2723(17) 0.022(4) Uiso 1 1 d .
H5 H 0.215(2) 0.054(2) 0.0652(18) 0.027(5) Uiso 1 1 d .
H6 H 0.018(2) 0.2002(19) -0.0147(17) 0.020(4) Uiso 1 1 d .
H7 H 0.104(2) 0.459(2) 0.1431(18) 0.025(5) Uiso 1 1 d .
H8 H 0.136(2) 0.352(2) 0.4735(18) 0.026(5) Uiso 1 1 d .
H9 H 0.120(3) 0.079(2) 0.3688(19) 0.036(5) Uiso 1 1 d .
H10 H -0.107(3) -0.012(2) 0.167(2) 0.041(6) Uiso 1 1 d .
H11 H -0.241(3) 0.197(2) 0.138(2) 0.034(5) Uiso 1 1 d .
H12 H -0.086(3) 0.428(2) 0.331(2) 0.039(6) Uiso 1 1 d .
H14 H 0.592(2) 0.881(2) 0.4591(17) 0.020(4) Uiso 1 1 d .
H15 H 0.811(2) 0.927(2) 0.3631(17) 0.022(4) Uiso 1 1 d .
H16 H 0.842(3) 0.689(2) 0.2176(19) 0.033(5) Uiso 1 1 d .
H17 H 0.632(2) 0.492(2) 0.2186(17) 0.022(4) Uiso 1 1 d .
H18 H 0.196(2) 0.682(2) 0.1513(17) 0.024(5) Uiso 1 1 d .
H19 H 0.332(2) 0.946(2) 0.2344(18) 0.029(5) Uiso 1 1 d .
H20 H 0.556(3) 0.961(2) 0.1313(19) 0.030(5) Uiso 1 1 d .
H21 H 0.557(3) 0.704(2) -0.0136(19) 0.032(5) Uiso 1 1 d .
H22 H 0.330(3) 0.537(2) 0.004(2) 0.037(6) 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 0.0033 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_3
O1 Si1 C1 107.45(6) .
O1 Si1 C13 108.91(5) .
C1 Si1 C13 112.43(7) .
O1 Si1 C3 108.51(5) .
C1 Si1 C3 111.13(7) .
C13 Si1 C3 108.33(6) .
Si1 O1 Si1 180.00(2) 2_666
C7 Fe1 C12 106.45(7) .
C7 Fe1 C6 40.91(6) .
C12 Fe1 C6 128.36(7) .
C7 Fe1 C11 114.46(7) .
C12 Fe1 C11 40.71(7) .
C6 Fe1 C11 106.71(7) .
C7 Fe1 C8 129.66(6) .
C12 Fe1 C8 40.78(6) .
C6 Fe1 C8 167.76(6) .
C11 Fe1 C8 68.38(7) .
C7 Fe1 C4 68.39(6) .
C12 Fe1 C4 149.62(6) .
C6 Fe1 C4 68.31(6) .
C11 Fe1 C4 169.44(7) .
C8 Fe1 C4 118.38(6) .
C7 Fe1 C9 169.37(6) .
C12 Fe1 C9 68.35(7) .
C6 Fe1 C9 149.53(6) .
C11 Fe1 C9 68.15(7) .
C8 Fe1 C9 40.51(6) .
C4 Fe1 C9 111.06(6) .
C7 Fe1 C10 147.63(6) .
C12 Fe1 C10 68.42(7) .
C6 Fe1 C10 115.88(6) .
C11 Fe1 C10 40.56(7) .
C8 Fe1 C10 68.26(6) .
C4 Fe1 C10 132.11(7) .
C9 Fe1 C10 40.47(6) .
C7 Fe1 C5 68.53(6) .
C12 Fe1 C5 167.53(6) .
C6 Fe1 C5 40.57(6) .
C11 Fe1 C5 129.73(7) .
C8 Fe1 C5 150.96(6) .
C4 Fe1 C5 40.61(6) .
C9 Fe1 C5 118.47(6) .
C10 Fe1 C5 109.29(7) .
C7 Fe1 C3 41.09(6) .
C12 Fe1 C3 115.14(7) .
C6 Fe1 C3 69.28(6) .
C11 Fe1 C3 147.36(7) .
C8 Fe1 C3 108.40(6) .
C4 Fe1 C3 41.01(6) .
C9 Fe1 C3 131.56(6) .
C10 Fe1 C3 170.77(6) .
C5 Fe1 C3 69.15(6) .
C14 Fe2 C15 40.83(6) .
C14 Fe2 C17 68.55(6) .
C15 Fe2 C17 68.57(6) .
C14 Fe2 C22 157.08(7) .
C15 Fe2 C22 161.23(7) .
C17 Fe2 C22 108.67(6) .
C14 Fe2 C18 121.90(7) .
C15 Fe2 C18 155.44(7) .
C17 Fe2 C18 127.48(6) .
C22 Fe2 C18 40.57(7) .
C14 Fe2 C21 160.84(7) .
C15 Fe2 C21 123.14(7) .
C17 Fe2 C21 119.90(7) .
C22 Fe2 C21 40.83(7) .
C18 Fe2 C21 68.45(7) .
C14 Fe2 C20 124.43(7) .
C15 Fe2 C20 105.36(7) .
C17 Fe2 C20 153.77(7) .
C22 Fe2 C20 68.46(7) .
C18 Fe2 C20 68.35(7) .
C21 Fe2 C20 40.66(7) .
C14 Fe2 C19 107.84(7) .
C15 Fe2 C19 119.11(7) .
C17 Fe2 C19 164.70(6) .
C22 Fe2 C19 68.50(7) .
C18 Fe2 C19 40.74(6) .
C21 Fe2 C19 68.51(7) .
C20 Fe2 C19 40.62(7) .
C14 Fe2 C16 68.54(6) .
C15 Fe2 C16 40.60(7) .
C17 Fe2 C16 40.89(6) .
C22 Fe2 C16 125.22(7) .
C18 Fe2 C16 163.59(7) .
C21 Fe2 C16 105.76(7) .
C20 Fe2 C16 117.97(7) .
C19 Fe2 C16 153.15(7) .
C14 Fe2 C13 41.16(6) .
C15 Fe2 C13 69.23(6) .
C17 Fe2 C13 40.92(6) .
C22 Fe2 C13 121.69(6) .
C18 Fe2 C13 109.45(6) .
C21 Fe2 C13 155.80(7) .
C20 Fe2 C13 162.91(7) .
C19 Fe2 C13 126.69(6) .
C16 Fe2 C13 69.15(6) .
C2 C1 Si1 128.36(14) .
C2 C1 H1 116.1(15) .
Si1 C1 H1 115.5(15) .
C1 C2 H2A 120.1(13) .
C1 C2 H2B 122.8(14) .
H2A C2 H2B 117.1(18) .
C7 C3 C4 105.99(12) .
C7 C3 Si1 126.47(11) .
C4 C3 Si1 127.53(11) .
C7 C3 Fe1 68.61(8) .
C4 C3 Fe1 69.27(8) .
Si1 C3 Fe1 126.23(7) .
C5 C4 C3 109.17(13) .
C5 C4 Fe1 69.87(8) .
C3 C4 Fe1 69.72(8) .
C5 C4 H4 125.8(11) .
C3 C4 H4 125.0(11) .
Fe1 C4 H4 125.2(11) .
C6 C5 C4 107.77(13) .
C6 C5 Fe1 69.30(9) .
C4 C5 Fe1 69.52(8) .
C6 C5 H5 124.9(12) .
C4 C5 H5 127.3(12) .
Fe1 C5 H5 124.6(12) .
C5 C6 C7 107.96(13) .
C5 C6 Fe1 70.14(8) .
C7 C6 Fe1 69.17(8) .
C5 C6 H6 124.7(11) .
C7 C6 H6 127.2(11) .
Fe1 C6 H6 123.0(11) .
C6 C7 C3 109.10(13) .
C6 C7 Fe1 69.92(8) .
C3 C7 Fe1 70.29(8) .
C6 C7 H7 126.5(12) .
C3 C7 H7 124.4(12) .
Fe1 C7 H7 124.0(12) .
C9 C8 C12 107.78(14) .
C9 C8 Fe1 69.80(8) .
C12 C8 Fe1 69.25(9) .
C9 C8 H8 127.1(11) .
C12 C8 H8 125.0(11) .
Fe1 C8 H8 123.7(12) .
C10 C9 C8 108.33(14) .
C10 C9 Fe1 69.83(9) .
C8 C9 Fe1 69.69(8) .
C10 C9 H9 124.0(13) .
C8 C9 H9 127.7(13) .
Fe1 C9 H9 125.7(13) .
C9 C10 C11 107.87(15) .
C9 C10 Fe1 69.70(9) .
C11 C10 Fe1 69.51(9) .
C9 C10 H10 124.8(13) .
C11 C10 H10 127.4(13) .
Fe1 C10 H10 125.8(14) .
C10 C11 C12 108.08(14) .
C10 C11 Fe1 69.93(9) .
C12 C11 Fe1 69.38(9) .
C10 C11 H11 123.2(13) .
C12 C11 H11 128.6(13) .
Fe1 C11 H11 124.6(13) .
C11 C12 C8 107.94(15) .
C11 C12 Fe1 69.92(10) .
C8 C12 Fe1 69.97(9) .
C11 C12 H12 127.1(13) .
C8 C12 H12 124.8(13) .
Fe1 C12 H12 122.6(13) .
C17 C13 C14 105.98(12) .
C17 C13 Si1 124.01(11) .
C14 C13 Si1 129.97(11) .
C17 C13 Fe2 68.74(8) .
C14 C13 Fe2 68.44(8) .
Si1 C13 Fe2 129.04(7) .
C15 C14 C13 109.00(13) .
C15 C14 Fe2 69.74(8) .
C13 C14 Fe2 70.40(8) .
C15 C14 H14 124.7(11) .
C13 C14 H14 126.2(11) .
Fe2 C14 H14 123.8(11) .
C16 C15 C14 108.09(13) .
C16 C15 Fe2 69.90(9) .
C14 C15 Fe2 69.43(8) .
C16 C15 H15 126.0(11) .
C14 C15 H15 125.8(11) .
Fe2 C15 H15 122.9(11) .
C15 C16 C17 107.83(13) .
C15 C16 Fe2 69.50(9) .
C17 C16 Fe2 69.39(8) .
C15 C16 H16 124.6(12) .
C17 C16 H16 127.5(12) .
Fe2 C16 H16 125.6(12) .
C16 C17 C13 109.09(13) .
C16 C17 Fe2 69.73(9) .
C13 C17 Fe2 70.34(8) .
C16 C17 H17 125.9(11) .
C13 C17 H17 125.0(11) .
Fe2 C17 H17 124.7(11) .
C22 C18 C19 108.22(15) .
C22 C18 Fe2 69.71(9) .
C19 C18 Fe2 69.66(9) .
C22 C18 H18 124.8(12) .
C19 C18 H18 127.0(12) .
Fe2 C18 H18 125.5(12) .
C20 C19 C18 107.78(15) .
C20 C19 Fe2 69.68(9) .
C18 C19 Fe2 69.59(9) .
C20 C19 H19 127.0(12) .
C18 C19 H19 125.2(12) .
Fe2 C19 H19 126.6(12) .
C19 C20 C21 108.26(15) .
C19 C20 Fe2 69.70(9) .
C21 C20 Fe2 69.65(9) .
C19 C20 H20 124.8(12) .
C21 C20 H20 126.9(12) .
Fe2 C20 H20 126.7(12) .
C20 C21 C22 107.80(15) .
C20 C21 Fe2 69.69(9) .
C22 C21 Fe2 69.58(9) .
C20 C21 H21 127.1(12) .
C22 C21 H21 125.1(12) .
Fe2 C21 H21 125.0(12) .
C18 C22 C21 107.94(15) .
C18 C22 Fe2 69.72(9) .
C21 C22 Fe2 69.59(9) .
C18 C22 H22 125.3(14) .
C21 C22 H22 126.7(14) .
Fe2 C22 H22 124.3(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O1 1.6187(4) .
Si1 C1 1.8492(18) .
Si1 C13 1.8502(14) .
Si1 C3 1.8509(15) .
O1 Si1 1.6188(4) 2_666
Fe1 C7 2.0300(14) .
Fe1 C12 2.0361(16) .
Fe1 C6 2.0399(14) .
Fe1 C11 2.0433(16) .
Fe1 C8 2.0456(15) .
Fe1 C4 2.0463(15) .
Fe1 C9 2.0470(15) .
Fe1 C10 2.0487(16) .
Fe1 C5 2.0509(15) .
Fe1 C3 2.0524(14) .
Fe2 C14 2.0331(15) .
Fe2 C15 2.0371(15) .
Fe2 C17 2.0379(15) .
Fe2 C22 2.0407(16) .
Fe2 C18 2.0409(16) .
Fe2 C21 2.0409(15) .
Fe2 C20 2.0416(15) .
Fe2 C19 2.0419(16) .
Fe2 C16 2.0425(16) .
Fe2 C13 2.0593(13) .
C1 C2 1.317(3) .
C1 H1 0.90(2) .
C2 H2A 0.98(2) .
C2 H2B 0.91(2) .
C3 C7 1.433(2) .
C3 C4 1.436(2) .
C4 C5 1.422(2) .
C4 H4 0.949(19) .
C5 C6 1.418(2) .
C5 H5 0.93(2) .
C6 C7 1.422(2) .
C6 H6 0.952(18) .
C7 H7 0.927(19) .
C8 C9 1.417(2) .
C8 C12 1.422(2) .
C8 H8 0.95(2) .
C9 C10 1.417(2) .
C9 H9 0.93(2) .
C10 C11 1.418(3) .
C10 H10 0.96(2) .
C11 C12 1.419(3) .
C11 H11 0.96(2) .
C12 H12 0.96(2) .
C13 C17 1.432(2) .
C13 C14 1.439(2) .
C14 C15 1.420(2) .
C14 H14 0.949(18) .
C15 C16 1.415(2) .
C15 H15 0.944(19) .
C16 C17 1.425(2) .
C16 H16 0.95(2) .
C17 H17 0.940(18) .
C18 C22 1.415(2) .
C18 C19 1.421(2) .
C18 H18 0.91(2) .
C19 C20 1.417(2) .
C19 H19 0.96(2) .
C20 C21 1.418(3) .
C20 H20 0.94(2) .
C21 C22 1.424(2) .
C21 H21 0.97(2) .
C22 H22 0.93(2) .
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
O1 Si1 C1 C2 137.95(18)
C13 Si1 C1 C2 18.1(2)
C3 Si1 C1 C2 -103.48(19)
O1 Si1 C3 C7 156.83(11)
C1 Si1 C3 C7 38.90(15)
C13 Si1 C3 C7 -85.08(13)
O1 Si1 C3 C4 -22.54(13)
C1 Si1 C3 C4 -140.46(13)
C13 Si1 C3 C4 95.55(13)
O1 Si1 C3 Fe1 68.01(9)
C1 Si1 C3 Fe1 -49.92(11)
C13 Si1 C3 Fe1 -173.90(8)
C12 Fe1 C3 C7 -86.44(10)
C6 Fe1 C3 C7 37.30(9)
C11 Fe1 C3 C7 -51.51(15)
C8 Fe1 C3 C7 -129.94(9)
C4 Fe1 C3 C7 117.69(12)
C9 Fe1 C3 C7 -169.04(9)
C5 Fe1 C3 C7 80.83(9)
C7 Fe1 C3 C4 -117.69(12)
C12 Fe1 C3 C4 155.88(8)
C6 Fe1 C3 C4 -80.38(9)
C11 Fe1 C3 C4 -169.20(11)
C8 Fe1 C3 C4 112.38(9)
C9 Fe1 C3 C4 73.27(11)
C5 Fe1 C3 C4 -36.85(8)
C7 Fe1 C3 Si1 120.29(13)
C12 Fe1 C3 Si1 33.86(11)
C6 Fe1 C3 Si1 157.59(11)
C11 Fe1 C3 Si1 68.78(15)
C8 Fe1 C3 Si1 -9.64(11)
C4 Fe1 C3 Si1 -122.02(13)
C9 Fe1 C3 Si1 -48.75(13)
C5 Fe1 C3 Si1 -158.88(11)
C7 C3 C4 C5 -0.18(16)
Si1 C3 C4 C5 179.28(11)
Fe1 C3 C4 C5 58.88(10)
C7 C3 C4 Fe1 -59.06(10)
Si1 C3 C4 Fe1 120.40(11)
C7 Fe1 C4 C5 -81.79(9)
C12 Fe1 C4 C5 -167.57(12)
C6 Fe1 C4 C5 -37.61(8)
C11 Fe1 C4 C5 26.0(4)
C8 Fe1 C4 C5 153.72(9)
C9 Fe1 C4 C5 109.61(9)
C10 Fe1 C4 C5 68.27(11)
C3 Fe1 C4 C5 -120.55(12)
C7 Fe1 C4 C3 38.76(8)
C12 Fe1 C4 C3 -47.02(15)
C6 Fe1 C4 C3 82.94(9)
C11 Fe1 C4 C3 146.5(3)
C8 Fe1 C4 C3 -85.73(9)
C9 Fe1 C4 C3 -129.84(8)
C10 Fe1 C4 C3 -171.18(8)
C5 Fe1 C4 C3 120.55(12)
C3 C4 C5 C6 0.15(16)
Fe1 C4 C5 C6 58.94(10)
C3 C4 C5 Fe1 -58.79(10)
C7 Fe1 C5 C6 -37.89(9)
C12 Fe1 C5 C6 30.4(3)
C11 Fe1 C5 C6 66.68(12)
C8 Fe1 C5 C6 -172.68(12)
C4 Fe1 C5 C6 -119.31(12)
C9 Fe1 C5 C6 150.95(9)
C10 Fe1 C5 C6 107.59(9)
C3 Fe1 C5 C6 -82.10(9)
C7 Fe1 C5 C4 81.41(9)
C12 Fe1 C5 C4 149.7(3)
C6 Fe1 C5 C4 119.31(12)
C11 Fe1 C5 C4 -174.01(9)
C8 Fe1 C5 C4 -53.37(16)
C9 Fe1 C5 C4 -89.74(10)
C10 Fe1 C5 C4 -133.10(9)
C3 Fe1 C5 C4 37.20(8)
C4 C5 C6 C7 -0.05(17)
Fe1 C5 C6 C7 59.03(10)
C4 C5 C6 Fe1 -59.08(10)
C7 Fe1 C6 C5 119.23(13)
C12 Fe1 C6 C5 -171.98(9)
C11 Fe1 C6 C5 -132.49(10)
C8 Fe1 C6 C5 163.0(3)
C4 Fe1 C6 C5 37.65(9)
C9 Fe1 C6 C5 -57.33(16)
C10 Fe1 C6 C5 -89.88(10)
C3 Fe1 C6 C5 81.77(9)
C12 Fe1 C6 C7 68.79(12)
C11 Fe1 C6 C7 108.28(10)
C8 Fe1 C6 C7 43.8(3)
C4 Fe1 C6 C7 -81.58(9)
C9 Fe1 C6 C7 -176.56(12)
C10 Fe1 C6 C7 150.89(9)
C5 Fe1 C6 C7 -119.23(13)
C3 Fe1 C6 C7 -37.46(9)
C5 C6 C7 C3 -0.07(17)
Fe1 C6 C7 C3 59.56(10)
C5 C6 C7 Fe1 -59.63(10)
C4 C3 C7 C6 0.15(16)
Si1 C3 C7 C6 -179.32(10)
Fe1 C3 C7 C6 -59.33(10)
C4 C3 C7 Fe1 59.49(9)
Si1 C3 C7 Fe1 -119.98(11)
C12 Fe1 C7 C6 -130.34(10)
C11 Fe1 C7 C6 -87.56(10)
C8 Fe1 C7 C6 -169.01(9)
C4 Fe1 C7 C6 81.39(9)
C9 Fe1 C7 C6 170.5(3)
C10 Fe1 C7 C6 -54.85(16)
C5 Fe1 C7 C6 37.58(9)
C3 Fe1 C7 C6 120.07(13)
C12 Fe1 C7 C3 109.59(9)
C6 Fe1 C7 C3 -120.07(13)
C11 Fe1 C7 C3 152.37(9)
C8 Fe1 C7 C3 70.93(11)
C4 Fe1 C7 C3 -38.68(8)
C9 Fe1 C7 C3 50.4(4)
C10 Fe1 C7 C3 -174.92(11)
C5 Fe1 C7 C3 -82.49(9)
C7 Fe1 C8 C9 -174.29(9)
C12 Fe1 C8 C9 119.16(14)
C6 Fe1 C8 C9 149.6(3)
C11 Fe1 C8 C9 81.24(10)
C4 Fe1 C8 C9 -89.80(10)
C10 Fe1 C8 C9 37.44(10)
C5 Fe1 C8 C9 -53.38(16)
C3 Fe1 C8 C9 -133.40(9)
C7 Fe1 C8 C12 66.55(12)
C6 Fe1 C8 C12 30.5(3)
C11 Fe1 C8 C12 -37.92(10)
C4 Fe1 C8 C12 151.04(10)
C9 Fe1 C8 C12 -119.16(14)
C10 Fe1 C8 C12 -81.72(11)
C5 Fe1 C8 C12 -172.54(12)
C3 Fe1 C8 C12 107.44(10)
C12 C8 C9 C10 -0.29(17)
Fe1 C8 C9 C10 -59.34(11)
C12 C8 C9 Fe1 59.04(11)
C7 Fe1 C9 C10 144.1(3)
C12 Fe1 C9 C10 81.70(11)
C6 Fe1 C9 C10 -48.24(17)
C11 Fe1 C9 C10 37.71(11)
C8 Fe1 C9 C10 119.56(14)
C4 Fe1 C9 C10 -130.98(10)
C5 Fe1 C9 C10 -86.75(11)
C3 Fe1 C9 C10 -173.30(10)
C7 Fe1 C9 C8 24.5(4)
C12 Fe1 C9 C8 -37.86(10)
C6 Fe1 C9 C8 -167.79(12)
C11 Fe1 C9 C8 -81.84(11)
C4 Fe1 C9 C8 109.47(10)
C10 Fe1 C9 C8 -119.56(14)
C5 Fe1 C9 C8 153.69(9)
C3 Fe1 C9 C8 67.14(12)
C8 C9 C10 C11 0.01(18)
Fe1 C9 C10 C11 -59.25(11)
C8 C9 C10 Fe1 59.25(11)
C7 Fe1 C10 C9 -168.33(11)
C12 Fe1 C10 C9 -81.50(11)
C6 Fe1 C10 C9 155.14(10)
C11 Fe1 C10 C9 -119.18(14)
C8 Fe1 C10 C9 -37.47(10)
C4 Fe1 C10 C9 71.75(12)
C5 Fe1 C10 C9 111.59(10)
C7 Fe1 C10 C11 -49.16(17)
C12 Fe1 C10 C11 37.67(10)
C6 Fe1 C10 C11 -85.68(11)
C8 Fe1 C10 C11 81.71(11)
C4 Fe1 C10 C11 -169.07(9)
C9 Fe1 C10 C11 119.18(14)
C5 Fe1 C10 C11 -129.24(10)
C9 C10 C11 C12 0.28(18)
Fe1 C10 C11 C12 -59.08(11)
C9 C10 C11 Fe1 59.36(11)
C7 Fe1 C11 C10 153.58(9)
C12 Fe1 C11 C10 -119.38(14)
C6 Fe1 C11 C10 110.49(10)
C8 Fe1 C11 C10 -81.39(10)
C4 Fe1 C11 C10 50.2(4)
C9 Fe1 C11 C10 -37.63(9)
C5 Fe1 C11 C10 71.91(12)
C3 Fe1 C11 C10 -172.00(10)
C7 Fe1 C11 C12 -87.04(11)
C6 Fe1 C11 C12 -130.13(10)
C8 Fe1 C11 C12 37.99(10)
C4 Fe1 C11 C12 169.5(3)
C9 Fe1 C11 C12 81.75(11)
C10 Fe1 C11 C12 119.38(14)
C5 Fe1 C11 C12 -168.71(9)
C3 Fe1 C11 C12 -52.62(16)
C10 C11 C12 C8 -0.46(19)
Fe1 C11 C12 C8 -59.89(11)
C10 C11 C12 Fe1 59.42(12)
C9 C8 C12 C11 0.47(18)
Fe1 C8 C12 C11 59.85(11)
C9 C8 C12 Fe1 -59.39(10)
C7 Fe1 C12 C11 108.59(10)
C6 Fe1 C12 C11 69.04(12)
C8 Fe1 C12 C11 -118.84(14)
C4 Fe1 C12 C11 -176.23(11)
C9 Fe1 C12 C11 -81.23(11)
C10 Fe1 C12 C11 -37.54(10)
C5 Fe1 C12 C11 44.2(3)
C3 Fe1 C12 C11 151.74(10)
C7 Fe1 C12 C8 -132.58(10)
C6 Fe1 C12 C8 -172.12(9)
C11 Fe1 C12 C8 118.84(14)
C4 Fe1 C12 C8 -57.39(16)
C9 Fe1 C12 C8 37.61(9)
C10 Fe1 C12 C8 81.30(10)
C5 Fe1 C12 C8 163.0(3)
C3 Fe1 C12 C8 -89.42(10)
O1 Si1 C13 C17 86.36(12)
C1 Si1 C13 C17 -154.68(12)
C3 Si1 C13 C17 -31.48(13)
O1 Si1 C13 C14 -90.98(13)
C1 Si1 C13 C14 27.99(15)
C3 Si1 C13 C14 151.19(13)
O1 Si1 C13 Fe2 175.43(7)
C1 Si1 C13 Fe2 -65.60(12)
C3 Si1 C13 Fe2 57.60(11)
C14 Fe2 C13 C17 -118.12(12)
C15 Fe2 C13 C17 -80.85(10)
C22 Fe2 C13 C17 82.08(10)
C18 Fe2 C13 C17 125.30(9)
C21 Fe2 C13 C17 44.77(19)
C20 Fe2 C13 C17 -155.2(2)
C19 Fe2 C13 C17 167.66(9)
C16 Fe2 C13 C17 -37.28(9)
C15 Fe2 C13 C14 37.27(9)
C17 Fe2 C13 C14 118.12(12)
C22 Fe2 C13 C14 -159.80(9)
C18 Fe2 C13 C14 -116.58(9)
C21 Fe2 C13 C14 162.90(15)
C20 Fe2 C13 C14 -37.1(2)
C19 Fe2 C13 C14 -74.22(11)
C16 Fe2 C13 C14 80.85(10)
C14 Fe2 C13 Si1 124.68(14)
C15 Fe2 C13 Si1 161.95(11)
C17 Fe2 C13 Si1 -117.20(13)
C22 Fe2 C13 Si1 -35.12(13)
C18 Fe2 C13 Si1 8.10(12)
C21 Fe2 C13 Si1 -72.43(19)
C20 Fe2 C13 Si1 87.6(2)
C19 Fe2 C13 Si1 50.46(12)
C16 Fe2 C13 Si1 -154.48(11)
C17 C13 C14 C15 -0.48(16)
Si1 C13 C14 C15 177.22(11)
Fe2 C13 C14 C15 -59.24(10)
C17 C13 C14 Fe2 58.75(9)
Si1 C13 C14 Fe2 -123.54(12)
C17 Fe2 C14 C15 81.63(10)
C22 Fe2 C14 C15 168.99(15)
C18 Fe2 C14 C15 -156.67(10)
C21 Fe2 C14 C15 -38.4(2)
C20 Fe2 C14 C15 -72.42(12)
C19 Fe2 C14 C15 -114.16(10)
C16 Fe2 C14 C15 37.54(10)
C13 Fe2 C14 C15 119.99(13)
C15 Fe2 C14 C13 -119.99(13)
C17 Fe2 C14 C13 -38.37(8)
C22 Fe2 C14 C13 49.0(2)
C18 Fe2 C14 C13 83.33(10)
C21 Fe2 C14 C13 -158.44(19)
C20 Fe2 C14 C13 167.58(9)
C19 Fe2 C14 C13 125.84(9)
C16 Fe2 C14 C13 -82.45(9)
C13 C14 C15 C16 0.22(17)
Fe2 C14 C15 C16 -59.42(11)
C13 C14 C15 Fe2 59.65(10)
C14 Fe2 C15 C16 119.37(13)
C17 Fe2 C15 C16 37.81(9)
C22 Fe2 C15 C16 -47.3(2)
C18 Fe2 C15 C16 173.36(13)
C21 Fe2 C15 C16 -74.73(11)
C20 Fe2 C15 C16 -115.26(10)
C19 Fe2 C15 C16 -156.84(9)
C13 Fe2 C15 C16 81.81(9)
C17 Fe2 C15 C14 -81.56(9)
C22 Fe2 C15 C14 -166.63(18)
C18 Fe2 C15 C14 53.98(18)
C21 Fe2 C15 C14 165.89(10)
C20 Fe2 C15 C14 125.37(10)
C19 Fe2 C15 C14 83.78(11)
C16 Fe2 C15 C14 -119.37(13)
C13 Fe2 C15 C14 -37.56(9)
C14 C15 C16 C17 0.13(17)
Fe2 C15 C16 C17 -59.00(10)
C14 C15 C16 Fe2 59.13(10)
C14 Fe2 C16 C15 -37.75(9)
C17 Fe2 C16 C15 -119.33(13)
C22 Fe2 C16 C15 163.19(9)
C18 Fe2 C16 C15 -170.2(2)
C21 Fe2 C16 C15 122.93(10)
C20 Fe2 C16 C15 80.88(11)
C19 Fe2 C16 C15 49.52(18)
C13 Fe2 C16 C15 -82.03(9)
C14 Fe2 C16 C17 81.58(9)
C15 Fe2 C16 C17 119.33(13)
C22 Fe2 C16 C17 -77.48(11)
C18 Fe2 C16 C17 -50.9(2)
C21 Fe2 C16 C17 -117.74(10)
C20 Fe2 C16 C17 -159.79(9)
C19 Fe2 C16 C17 168.85(13)
C13 Fe2 C16 C17 37.31(8)
C15 C16 C17 C13 -0.44(16)
Fe2 C16 C17 C13 -59.51(10)
C15 C16 C17 Fe2 59.06(11)
C14 C13 C17 C16 0.57(15)
Si1 C13 C17 C16 -177.31(10)
Fe2 C13 C17 C16 59.13(10)
C14 C13 C17 Fe2 -58.57(9)
Si1 C13 C17 Fe2 123.56(10)
C14 Fe2 C17 C16 -81.57(10)
C15 Fe2 C17 C16 -37.55(9)
C22 Fe2 C17 C16 122.67(10)
C18 Fe2 C17 C16 163.97(10)
C21 Fe2 C17 C16 79.31(11)
C20 Fe2 C17 C16 43.67(18)
C19 Fe2 C17 C16 -160.7(2)
C13 Fe2 C17 C16 -120.15(12)
C14 Fe2 C17 C13 38.58(8)
C15 Fe2 C17 C13 82.60(9)
C22 Fe2 C17 C13 -117.18(9)
C18 Fe2 C17 C13 -75.88(11)
C21 Fe2 C17 C13 -160.54(9)
C20 Fe2 C17 C13 163.83(14)
C19 Fe2 C17 C13 -40.5(3)
C16 Fe2 C17 C13 120.15(12)
C14 Fe2 C18 C22 -160.26(9)
C15 Fe2 C18 C22 161.21(14)
C17 Fe2 C18 C22 -74.02(11)
C21 Fe2 C18 C22 37.85(10)
C20 Fe2 C18 C22 81.74(11)
C19 Fe2 C18 C22 119.51(14)
C16 Fe2 C18 C22 -34.2(3)
C13 Fe2 C18 C22 -116.37(9)
C14 Fe2 C18 C19 80.23(11)
C15 Fe2 C18 C19 41.70(19)
C17 Fe2 C18 C19 166.47(9)
C22 Fe2 C18 C19 -119.51(14)
C21 Fe2 C18 C19 -81.66(11)
C20 Fe2 C18 C19 -37.77(10)
C16 Fe2 C18 C19 -153.8(2)
C13 Fe2 C18 C19 124.12(10)
C22 C18 C19 C20 0.20(17)
Fe2 C18 C19 C20 59.44(11)
C22 C18 C19 Fe2 -59.24(11)
C14 Fe2 C19 C20 122.49(10)
C15 Fe2 C19 C20 79.43(12)
C17 Fe2 C19 C20 -163.8(2)
C22 Fe2 C19 C20 -81.56(11)
C18 Fe2 C19 C20 -119.02(14)
C21 Fe2 C19 C20 -37.52(10)
C16 Fe2 C19 C20 44.92(19)
C13 Fe2 C19 C20 164.20(10)
C14 Fe2 C19 C18 -118.49(10)
C15 Fe2 C19 C18 -161.55(9)
C17 Fe2 C19 C18 -44.7(3)
C22 Fe2 C19 C18 37.46(10)
C21 Fe2 C19 C18 81.50(11)
C20 Fe2 C19 C18 119.02(14)
C16 Fe2 C19 C18 163.94(13)
C13 Fe2 C19 C18 -76.78(11)
C18 C19 C20 C21 -0.22(18)
Fe2 C19 C20 C21 59.16(11)
C18 C19 C20 Fe2 -59.39(11)
C14 Fe2 C20 C19 -76.77(12)
C15 Fe2 C20 C19 -117.04(10)
C17 Fe2 C20 C19 170.39(13)
C22 Fe2 C20 C19 81.66(11)
C18 Fe2 C20 C19 37.88(10)
C21 Fe2 C20 C19 119.58(15)
C16 Fe2 C20 C19 -158.83(10)
C13 Fe2 C20 C19 -48.0(3)
C14 Fe2 C20 C21 163.65(10)
C15 Fe2 C20 C21 123.38(10)
C17 Fe2 C20 C21 50.81(19)
C22 Fe2 C20 C21 -37.91(10)
C18 Fe2 C20 C21 -81.69(11)
C19 Fe2 C20 C21 -119.58(15)
C16 Fe2 C20 C21 81.59(11)
C13 Fe2 C20 C21 -167.56(19)
C19 C20 C21 C22 0.17(18)
Fe2 C20 C21 C22 59.36(11)
C19 C20 C21 Fe2 -59.20(11)
C14 Fe2 C21 C20 -45.0(3)
C15 Fe2 C21 C20 -74.07(12)
C17 Fe2 C21 C20 -156.73(10)
C22 Fe2 C21 C20 119.05(15)
C18 Fe2 C21 C20 81.43(11)
C19 Fe2 C21 C20 37.48(10)
C16 Fe2 C21 C20 -114.79(11)
C13 Fe2 C21 C20 171.12(14)
C14 Fe2 C21 C22 -164.07(18)
C15 Fe2 C21 C22 166.88(10)
C17 Fe2 C21 C22 84.22(11)
C18 Fe2 C21 C22 -37.62(10)
C20 Fe2 C21 C22 -119.05(15)
C19 Fe2 C21 C22 -81.57(11)
C16 Fe2 C21 C22 126.16(10)
C13 Fe2 C21 C22 52.1(2)
C19 C18 C22 C21 -0.10(17)
Fe2 C18 C22 C21 -59.31(11)
C19 C18 C22 Fe2 59.22(11)
C20 C21 C22 C18 -0.04(17)
Fe2 C21 C22 C18 59.40(10)
C20 C21 C22 Fe2 -59.44(11)
C14 Fe2 C22 C18 47.4(2)
C15 Fe2 C22 C18 -155.41(18)
C17 Fe2 C22 C18 126.36(9)
C21 Fe2 C22 C18 -119.20(14)
C20 Fe2 C22 C18 -81.44(10)
C19 Fe2 C22 C18 -37.62(9)
C16 Fe2 C22 C18 168.78(9)
C13 Fe2 C22 C18 83.14(10)
C14 Fe2 C22 C21 166.63(15)
C15 Fe2 C22 C21 -36.2(2)
C17 Fe2 C22 C21 -114.44(10)
C18 Fe2 C22 C21 119.20(14)
C20 Fe2 C22 C21 37.76(10)
C19 Fe2 C22 C21 81.57(11)
C16 Fe2 C22 C21 -72.02(12)
C13 Fe2 C22 C21 -157.66(10)
