#------------------------------------------------------------------------------
#$Date: 2025-12-07 05:20:23 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304102 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719847.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_7719847
loop_
_publ_author_name
'Heurix, Madeleine'
'Harmach, Petr'
'Torvisco, Ana'
'Fischer, Roland C.'
'Wiech, Mathias'
'Císařová, Ivana'
'Gescheidt, Georg'
'Štěpnička, Petr'
'Haas, Michael'
_publ_section_title
;
 Synthesis, structure, photochemical and electrochemical properties of
 α-germyl ferrocenyl ketones.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17611
_journal_page_last               17620
_journal_paper_doi               10.1039/d5dt02029h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H46 Fe O3 Si4'
_chemical_formula_sum            'C34 H46 Fe O3 Si4'
_chemical_formula_weight         670.92
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.662(3)
_cell_angle_beta                 105.985(3)
_cell_angle_gamma                91.460(3)
_cell_formula_units_Z            4
_cell_length_a                   11.0624(7)
_cell_length_b                   17.8802(13)
_cell_length_c                   18.5402(13)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.52
_cell_volume                     3521.8(4)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'Bruker Instrument Service v8.5.5.6'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            154544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'I\mS Diamond II'
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.746
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+8.9669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15836
_reflns_number_total             17463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02029h2.cif
_cod_data_source_block           hp160
_cod_depositor_comments
'Adding full bibliography for 7719844--7719848.cif.'
_cod_database_code               7719847
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.911
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 -0.12335(4) 0.77072(2) 0.12747(2) 0.02068(9) Uani 1 1 d . . . . .
Si1 Si -0.13137(7) 0.98383(4) 0.28960(4) 0.02314(15) Uani 1 1 d . . . . .
Si2 Si -0.03614(9) 0.82991(4) 0.36335(4) 0.02888(17) Uani 1 1 d . . . . .
Si3 Si 0.11355(7) 0.91696(4) 0.27784(4) 0.01788(13) Uani 1 1 d . . . . .
Si4 Si 0.28643(7) 1.04293(5) 0.37612(4) 0.02724(16) Uani 1 1 d . . . . .
O1 O 0.16401(18) 0.98731(10) 0.33497(10) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.13456(17) 0.93265(10) 0.19391(9) 0.0188(3) Uani 1 1 d . . . . .
O3 O 0.21563(18) 0.84842(10) 0.29714(10) 0.0218(4) Uani 1 1 d . . . . .
C1 C -0.1317(2) 0.85684(13) 0.20470(14) 0.0205(5) Uani 1 1 d . . . . .
C2 C -0.1426(2) 0.88409(14) 0.13103(14) 0.0209(5) Uani 1 1 d . . . . .
H2 H -0.087748 0.920293 0.118852 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2489(3) 0.84807(16) 0.07943(16) 0.0275(5) Uani 1 1 d . . . . .
H3 H -0.277762 0.856616 0.027239 0.033 Uiso 1 1 calc R U . . .
C4 C -0.3044(3) 0.79714(17) 0.11924(17) 0.0311(6) Uani 1 1 d . . . . .
H4 H -0.376530 0.765367 0.098513 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2325(3) 0.80226(15) 0.19589(16) 0.0262(5) Uani 1 1 d . . . . .
H5 H -0.248749 0.774004 0.235030 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0439(3) 0.71672(14) 0.15755(16) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.112069 0.727803 0.200883 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0268(3) 0.74848(14) 0.08620(16) 0.0251(5) Uani 1 1 d . . . . .
H7 H 0.081593 0.784357 0.073474 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0868(3) 0.71716(16) 0.03713(16) 0.0284(6) Uani 1 1 d . . . . .
H8 H -0.121347 0.728475 -0.014048 0.034 Uiso 1 1 calc R U . . .
C9 C -0.1398(3) 0.66568(15) 0.07858(17) 0.0295(6) Uani 1 1 d . . . . .
H9 H -0.215735 0.636680 0.059846 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0585(3) 0.66554(15) 0.15285(17) 0.0285(6) Uani 1 1 d . . . . .
H10 H -0.070570 0.636293 0.192422 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0486(2) 0.89170(13) 0.27886(13) 0.0197(4) Uani 1 1 d . . . . .
C12 C -0.0918(3) 1.05680(15) 0.22797(16) 0.0296(6) Uani 1 1 d . . . . .
H12A H -0.103950 1.035142 0.177198 0.044 Uiso 1 1 calc R U . . .
H12B H -0.003845 1.074091 0.248532 0.044 Uiso 1 1 calc R U . . .
H12C H -0.146825 1.099203 0.226041 0.044 Uiso 1 1 calc R U . . .
C13 C -0.3050(3) 0.9672(2) 0.2570(2) 0.0433(8) Uani 1 1 d . . . . .
H13A H -0.328922 0.924269 0.282383 0.065 Uiso 1 1 calc R U . . .
H13B H -0.330756 0.956856 0.202616 0.065 Uiso 1 1 calc R U . . .
H13C H -0.346722 1.011773 0.268836 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0885(3) 1.02436(16) 0.38804(16) 0.0308(6) Uani 1 1 d . . . . .
H14A H -0.141230 1.066996 0.390681 0.046 Uiso 1 1 calc R U . . .
H14B H 0.000225 1.041186 0.402840 0.046 Uiso 1 1 calc R U . . .
H14C H -0.101967 0.986108 0.422088 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0049(4) 0.73092(16) 0.34244(17) 0.0370(7) Uani 1 1 d . . . . .
H15A H 0.070851 0.729329 0.324823 0.055 Uiso 1 1 calc R U . . .
H15B H -0.076784 0.709024 0.303409 0.055 Uiso 1 1 calc R U . . .
H15C H 0.007786 0.702321 0.388067 0.055 Uiso 1 1 calc R U . . .
C16 C -0.1826(4) 0.82745(19) 0.3961(2) 0.0450(9) Uani 1 1 d . . . . .
H16A H -0.254698 0.810537 0.354338 0.068 Uiso 1 1 calc R U . . .
H16B H -0.197121 0.877718 0.413789 0.068 Uiso 1 1 calc R U . . .
H16C H -0.172420 0.792823 0.437187 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0991(4) 0.86365(19) 0.44346(16) 0.0395(7) Uani 1 1 d . . . . .
H17A H 0.100756 0.834365 0.487574 0.059 Uiso 1 1 calc R U . . .
H17B H 0.089610 0.916628 0.455094 0.059 Uiso 1 1 calc R U . . .
H17C H 0.177862 0.857671 0.429770 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4173(3) 1.0248(2) 0.33471(19) 0.0410(7) Uani 1 1 d . . . . .
H18A H 0.441933 0.972713 0.342495 0.061 Uiso 1 1 calc R U . . .
H18B H 0.489206 1.058461 0.358880 0.061 Uiso 1 1 calc R U . . .
H18C H 0.390143 1.033479 0.280771 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2339(4) 1.14063(19) 0.3624(3) 0.0555(11) Uani 1 1 d . . . . .
H19A H 0.211955 1.150988 0.308815 0.083 Uiso 1 1 calc R U . . .
H19B H 0.302045 1.175376 0.389967 0.083 Uiso 1 1 calc R U . . .
H19C H 0.160133 1.147078 0.381189 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3315(3) 1.0238(3) 0.47811(18) 0.0467(9) Uani 1 1 d . . . . .
H20A H 0.258001 1.028670 0.497470 0.070 Uiso 1 1 calc R U . . .
H20B H 0.398014 1.059858 0.505072 0.070 Uiso 1 1 calc R U . . .
H20C H 0.362291 0.972927 0.485470 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2336(2) 0.88993(13) 0.18460(13) 0.0174(4) Uani 1 1 d . . . . .
C22 C 0.2770(2) 0.84267(13) 0.24075(13) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.2703(2) 0.90456(13) 0.11578(13) 0.0178(4) Uani 1 1 d . . . . .
C24 C 0.3941(3) 0.89981(14) 0.11216(15) 0.0239(5) Uani 1 1 d . . . . .
H24 H 0.458037 0.885722 0.154863 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4240(3) 0.91573(16) 0.04592(18) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.508430 0.912236 0.043569 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3316(3) 0.93663(17) -0.01661(17) 0.0330(6) Uani 1 1 d . . . . .
H26 H 0.352642 0.947358 -0.061669 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2090(3) 0.94181(16) -0.01324(15) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.145637 0.956216 -0.056066 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1778(3) 0.92607(14) 0.05248(14) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.093301 0.929932 0.054449 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3711(2) 0.78476(14) 0.25297(14) 0.0206(5) Uani 1 1 d . . . . .
C30 C 0.4369(3) 0.77007(17) 0.32701(16) 0.0303(6) Uani 1 1 d . . . . .
H30 H 0.423049 0.799018 0.367586 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5226(3) 0.71310(19) 0.34102(18) 0.0361(7) Uani 1 1 d . . . . .
H31 H 0.566601 0.703113 0.391309 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5443(3) 0.67077(17) 0.28248(19) 0.0330(6) Uani 1 1 d . . . . .
H32 H 0.603238 0.632028 0.292530 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4798(3) 0.68517(15) 0.20910(17) 0.0284(6) Uani 1 1 d . . . . .
H33 H 0.495284 0.656477 0.168836 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3926(2) 0.74126(14) 0.19397(15) 0.0231(5) Uani 1 1 d . . . . .
H34 H 0.347600 0.750101 0.143566 0.028 Uiso 1 1 calc R U . . .
Fe2 Fe 0.71656(4) 0.34909(2) 0.09318(2) 0.02455(9) Uani 1 1 d . . . . .
Si5 Si 0.93169(7) 0.33053(4) 0.35424(4) 0.02557(15) Uani 1 1 d . . . . .
Si6 Si 0.83238(7) 0.48903(4) 0.29632(4) 0.02259(14) Uani 1 1 d . . . . .
Si7 Si 0.65015(7) 0.36183(4) 0.30019(4) 0.02161(14) Uani 1 1 d . . . . .
Si8 Si 0.58858(8) 0.34448(5) 0.45075(5) 0.03255(18) Uani 1 1 d . . . . .
O4 O 0.66881(19) 0.35857(12) 0.38942(11) 0.0283(4) Uani 1 1 d . . . . .
O5 O 0.56823(18) 0.28626(10) 0.25597(11) 0.0249(4) Uani 1 1 d . . . . .
O6 O 0.53895(17) 0.42170(10) 0.26247(11) 0.0241(4) Uani 1 1 d . . . . .
C41 C 0.8154(2) 0.35097(14) 0.20728(15) 0.0228(5) Uani 1 1 d . . . . .
C42 C 0.7805(3) 0.27586(15) 0.17729(16) 0.0265(5) Uani 1 1 d . . . . .
H42 H 0.729745 0.241087 0.194887 0.032 Uiso 1 1 calc R U . . .
C43 C 0.8343(3) 0.26231(16) 0.11716(18) 0.0302(6) Uani 1 1 d . . . . .
H43 H 0.826356 0.216815 0.088210 0.036 Uiso 1 1 calc R U . . .
C44 C 0.9018(3) 0.32794(17) 0.10746(17) 0.0305(6) Uani 1 1 d . . . . .
H44 H 0.946980 0.334255 0.071157 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8894(3) 0.38300(16) 0.16244(16) 0.0262(5) Uani 1 1 d . . . . .
H45 H 0.924415 0.432619 0.168329 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5539(3) 0.40807(17) 0.07179(16) 0.0304(6) Uani 1 1 d . . . . .
H46 H 0.524167 0.436001 0.107422 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5264(3) 0.33103(18) 0.05106(16) 0.0311(6) Uani 1 1 d . . . . .
H47 H 0.474505 0.298503 0.070312 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5896(3) 0.31105(19) -0.00327(17) 0.0342(6) Uani 1 1 d . . . . .
H48 H 0.587818 0.262843 -0.026552 0.041 Uiso 1 1 calc R U . . .
C49 C 0.6561(3) 0.3758(2) -0.01676(17) 0.0360(7) Uani 1 1 d . . . . .
H49 H 0.706530 0.378449 -0.050693 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6341(3) 0.43592(19) 0.02939(17) 0.0338(6) Uani 1 1 d . . . . .
H50 H 0.667032 0.485795 0.031619 0.041 Uiso 1 1 calc R U . . .
C51 C 0.8034(2) 0.38242(14) 0.28312(15) 0.0216(5) Uani 1 1 d . . . . .
C52 C 0.8752(3) 0.23223(16) 0.36252(19) 0.0350(6) Uani 1 1 d . . . . .
H52A H 0.858578 0.205370 0.313762 0.053 Uiso 1 1 calc R U . . .
H52B H 0.797651 0.233244 0.378300 0.053 Uiso 1 1 calc R U . . .
H52C H 0.939812 0.206700 0.399825 0.053 Uiso 1 1 calc R U . . .
C53 C 1.0749(3) 0.32433(18) 0.3202(2) 0.0353(7) Uani 1 1 d . . . . .
H53A H 1.144165 0.305516 0.359984 0.053 Uiso 1 1 calc R U . . .
H53B H 1.098593 0.374110 0.306723 0.053 Uiso 1 1 calc R U . . .
H53C H 1.057247 0.290111 0.276018 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9794(3) 0.37427(19) 0.45201(17) 0.0350(6) Uani 1 1 d . . . . .
H54A H 1.042725 0.343801 0.484770 0.052 Uiso 1 1 calc R U . . .
H54B H 0.905551 0.376900 0.471318 0.052 Uiso 1 1 calc R U . . .
H54C H 1.014851 0.424868 0.450823 0.052 Uiso 1 1 calc R U . . .
C55 C 0.7392(3) 0.53780(15) 0.21226(16) 0.0270(5) Uani 1 1 d . . . . .
H55A H 0.753402 0.592048 0.220852 0.040 Uiso 1 1 calc R U . . .
H55B H 0.649567 0.525077 0.203697 0.040 Uiso 1 1 calc R U . . .
H55C H 0.765857 0.521846 0.168152 0.040 Uiso 1 1 calc R U . . .
C56 C 1.0023(3) 0.51764(16) 0.31505(18) 0.0310(6) Uani 1 1 d . . . . .
H56A H 1.032783 0.501229 0.272516 0.046 Uiso 1 1 calc R U . . .
H56B H 1.051041 0.494440 0.360727 0.046 Uiso 1 1 calc R U . . .
H56C H 1.012002 0.572240 0.321740 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7790(3) 0.52441(16) 0.37875(16) 0.0293(6) Uani 1 1 d . . . . .
H57A H 0.795046 0.578668 0.385586 0.044 Uiso 1 1 calc R U . . .
H57B H 0.825443 0.499840 0.424152 0.044 Uiso 1 1 calc R U . . .
H57C H 0.688724 0.513143 0.369408 0.044 Uiso 1 1 calc R U . . .
C58 C 0.4351(4) 0.3879(3) 0.4207(3) 0.0671(14) Uani 1 1 d . . . . .
H58A H 0.447646 0.441911 0.416648 0.101 Uiso 1 1 calc R U . . .
H58B H 0.388376 0.379006 0.457697 0.101 Uiso 1 1 calc R U . . .
H58C H 0.387443 0.366002 0.371777 0.101 Uiso 1 1 calc R U . . .
C59 C 0.5664(4) 0.2419(2) 0.4565(2) 0.0557(10) Uani 1 1 d . . . . .
H59A H 0.525562 0.220089 0.406341 0.084 Uiso 1 1 calc R U . . .
H59B H 0.513381 0.231820 0.489922 0.084 Uiso 1 1 calc R U . . .
H59C H 0.648380 0.219641 0.476363 0.084 Uiso 1 1 calc R U . . .
C60 C 0.6845(4) 0.3857(3) 0.5429(2) 0.0578(11) Uani 1 1 d . . . . .
H60A H 0.759460 0.356197 0.561604 0.087 Uiso 1 1 calc R U . . .
H60B H 0.634288 0.385068 0.579016 0.087 Uiso 1 1 calc R U . . .
H60C H 0.710066 0.437401 0.536638 0.087 Uiso 1 1 calc R U . . .
C61 C 0.4463(2) 0.30680(14) 0.21839(15) 0.0228(5) Uani 1 1 d . . . . .
C62 C 0.4314(2) 0.38187(14) 0.22078(15) 0.0229(5) Uani 1 1 d . . . . .
C63 C 0.3593(2) 0.24396(14) 0.18577(15) 0.0222(5) Uani 1 1 d . . . . .
C64 C 0.2303(3) 0.24768(15) 0.17818(17) 0.0266(5) Uani 1 1 d . . . . .
H64 H 0.196953 0.292581 0.192086 0.032 Uiso 1 1 calc R U . . .
C65 C 0.1507(3) 0.18572(16) 0.15030(19) 0.0324(6) Uani 1 1 d . . . . .
H65 H 0.063354 0.188317 0.145959 0.039 Uiso 1 1 calc R U . . .
C66 C 0.1979(3) 0.12026(16) 0.12881(19) 0.0324(6) Uani 1 1 d . . . . .
H66 H 0.142922 0.078324 0.109372 0.039 Uiso 1 1 calc R U . . .
C67 C 0.3249(3) 0.11613(15) 0.13570(18) 0.0297(6) Uani 1 1 d . . . . .
H67 H 0.357353 0.071283 0.120939 0.036 Uiso 1 1 calc R U . . .
C68 C 0.4056(3) 0.17740(14) 0.16418(17) 0.0259(5) Uani 1 1 d . . . . .
H68 H 0.493011 0.174020 0.169024 0.031 Uiso 1 1 calc R U . . .
C69 C 0.3269(2) 0.42946(13) 0.18498(15) 0.0215(5) Uani 1 1 d . . . . .
C70 C 0.3123(3) 0.49655(15) 0.22206(16) 0.0267(5) Uani 1 1 d . . . . .
H70 H 0.367392 0.509449 0.270193 0.032 Uiso 1 1 calc R U . . .
C71 C 0.2177(3) 0.54423(15) 0.18880(17) 0.0282(6) Uani 1 1 d . . . . .
H71 H 0.208394 0.589518 0.214516 0.034 Uiso 1 1 calc R U . . .
C72 C 0.1367(3) 0.52667(15) 0.11865(17) 0.0265(5) Uani 1 1 d . . . . .
H72 H 0.071364 0.559239 0.096496 0.032 Uiso 1 1 calc R U . . .
C73 C 0.1521(3) 0.46061(16) 0.08082(16) 0.0282(5) Uani 1 1 d . . . . .
H73 H 0.097458 0.448295 0.032415 0.034 Uiso 1 1 calc R U . . .
C74 C 0.2466(2) 0.41293(14) 0.11344(15) 0.0240(5) Uani 1 1 d . . . . .
H74 H 0.257085 0.368430 0.086868 0.029 Uiso 1 1 calc R U . . .
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'
Si Si 0.0817 0.0704 '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 Fe1 C4 40.83(12) . . ?
C3 Fe1 C9 118.85(12) . . ?
C4 Fe1 C9 103.67(12) . . ?
C3 Fe1 C2 40.80(10) . . ?
C4 Fe1 C2 68.63(11) . . ?
C9 Fe1 C2 156.18(12) . . ?
C3 Fe1 C8 103.09(12) . . ?
C4 Fe1 C8 117.90(12) . . ?
C9 Fe1 C8 40.91(11) . . ?
C2 Fe1 C8 121.24(11) . . ?
C3 Fe1 C10 156.53(12) . . ?
C4 Fe1 C10 122.25(12) . . ?
C9 Fe1 C10 40.65(12) . . ?
C2 Fe1 C10 162.09(11) . . ?
C8 Fe1 C10 68.47(12) . . ?
C3 Fe1 C7 120.43(12) . . ?
C4 Fe1 C7 154.78(12) . . ?
C9 Fe1 C7 68.46(11) . . ?
C2 Fe1 C7 108.43(10) . . ?
C8 Fe1 C7 40.63(11) . . ?
C10 Fe1 C7 68.17(11) . . ?
C3 Fe1 C6 158.49(12) . . ?
C4 Fe1 C6 160.66(12) . . ?
C9 Fe1 C6 68.32(12) . . ?
C2 Fe1 C6 125.63(11) . . ?
C8 Fe1 C6 68.32(12) . . ?
C10 Fe1 C6 40.46(11) . . ?
C7 Fe1 C6 40.47(11) . . ?
C3 Fe1 C5 68.31(12) . . ?
C4 Fe1 C5 40.73(12) . . ?
C9 Fe1 C5 121.59(11) . . ?
C2 Fe1 C5 68.05(11) . . ?
C8 Fe1 C5 155.44(12) . . ?
C10 Fe1 C5 109.85(11) . . ?
C7 Fe1 C5 163.39(12) . . ?
C6 Fe1 C5 127.37(12) . . ?
C3 Fe1 C1 68.65(11) . . ?
C4 Fe1 C1 68.72(11) . . ?
C9 Fe1 C1 159.40(11) . . ?
C2 Fe1 C1 40.65(10) . . ?
C8 Fe1 C1 159.66(11) . . ?
C10 Fe1 C1 126.18(11) . . ?
C7 Fe1 C1 126.38(10) . . ?
C6 Fe1 C1 112.32(10) . . ?
C5 Fe1 C1 40.46(10) . . ?
C13 Si1 C14 108.70(16) . . ?
C13 Si1 C12 106.44(17) . . ?
C14 Si1 C12 107.72(13) . . ?
C13 Si1 C11 109.54(13) . . ?
C14 Si1 C11 113.78(13) . . ?
C12 Si1 C11 110.39(12) . . ?
C15 Si2 C17 106.07(16) . . ?
C15 Si2 C16 106.44(16) . . ?
C17 Si2 C16 108.58(17) . . ?
C15 Si2 C11 112.12(12) . . ?
C17 Si2 C11 110.00(13) . . ?
C16 Si2 C11 113.30(15) . . ?
O1 Si3 O2 110.98(10) . . ?
O1 Si3 O3 109.90(10) . . ?
O2 Si3 O3 94.88(9) . . ?
O1 Si3 C11 108.76(11) . . ?
O2 Si3 C11 116.03(10) . . ?
O3 Si3 C11 115.69(11) . . ?
O1 Si4 C18 109.90(13) . . ?
O1 Si4 C19 107.01(14) . . ?
C18 Si4 C19 111.7(2) . . ?
O1 Si4 C20 107.44(15) . . ?
C18 Si4 C20 111.13(16) . . ?
C19 Si4 C20 109.5(2) . . ?
Si3 O1 Si4 145.63(13) . . ?
C21 O2 Si3 108.88(14) . . ?
C22 O3 Si3 109.16(15) . . ?
C5 C1 C2 106.0(2) . . ?
C5 C1 C11 126.6(2) . . ?
C2 C1 C11 126.1(2) . . ?
C5 C1 Fe1 68.33(14) . . ?
C2 C1 Fe1 67.87(13) . . ?
C11 C1 Fe1 138.31(18) . . ?
C3 C2 C1 108.9(2) . . ?
C3 C2 Fe1 69.06(15) . . ?
C1 C2 Fe1 71.48(14) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 125.5 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe1 69.77(17) . . ?
C2 C3 Fe1 70.14(15) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 107.6(2) . . ?
C3 C4 Fe1 69.40(16) . . ?
C5 C4 Fe1 70.37(16) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 109.2(2) . . ?
C4 C5 Fe1 68.89(16) . . ?
C1 C5 Fe1 71.20(14) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 126.1 . . ?
C10 C6 C7 108.1(3) . . ?
C10 C6 Fe1 69.64(16) . . ?
C7 C6 Fe1 69.73(16) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.3 . . ?
C6 C7 C8 108.1(2) . . ?
C6 C7 Fe1 69.80(15) . . ?
C8 C7 Fe1 69.38(15) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.4 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe1 69.99(15) . . ?
C9 C8 Fe1 69.46(15) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 107.9(2) . . ?
C10 C9 Fe1 69.97(15) . . ?
C8 C9 Fe1 69.63(15) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 108.1(2) . . ?
C6 C10 Fe1 69.90(15) . . ?
C9 C10 Fe1 69.38(16) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.4 . . ?
C1 C11 Si3 114.49(16) . . ?
C1 C11 Si2 113.73(17) . . ?
Si3 C11 Si2 106.85(13) . . ?
C1 C11 Si1 102.92(16) . . ?
Si3 C11 Si1 107.46(12) . . ?
Si2 C11 Si1 111.26(12) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O2 113.5(2) . . ?
C22 C21 C23 132.3(2) . . ?
O2 C21 C23 114.2(2) . . ?
C21 C22 O3 113.1(2) . . ?
C21 C22 C29 133.2(2) . . ?
O3 C22 C29 113.7(2) . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 C21 122.4(2) . . ?
C28 C23 C21 118.5(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.1(2) . . ?
C34 C29 C22 122.5(2) . . ?
C30 C29 C22 118.2(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C43 Fe2 C48 102.02(13) . . ?
C43 Fe2 C49 116.47(13) . . ?
C48 Fe2 C49 40.87(13) . . ?
C43 Fe2 C44 40.75(12) . . ?
C48 Fe2 C44 118.45(13) . . ?
C49 Fe2 C44 103.19(13) . . ?
C43 Fe2 C47 121.18(13) . . ?
C48 Fe2 C47 40.70(12) . . ?
C49 Fe2 C47 68.46(12) . . ?
C44 Fe2 C47 155.98(12) . . ?
C43 Fe2 C42 40.68(11) . . ?
C48 Fe2 C42 118.85(12) . . ?
C49 Fe2 C42 152.99(13) . . ?
C44 Fe2 C42 68.57(12) . . ?
C47 Fe2 C42 108.14(12) . . ?
C43 Fe2 C45 68.47(12) . . ?
C48 Fe2 C45 157.10(12) . . ?
C49 Fe2 C45 123.21(12) . . ?
C44 Fe2 C45 40.99(11) . . ?
C47 Fe2 C45 161.85(12) . . ?
C42 Fe2 C45 68.20(11) . . ?
C43 Fe2 C50 153.84(13) . . ?
C48 Fe2 C50 68.52(13) . . ?
C49 Fe2 C50 40.65(13) . . ?
C44 Fe2 C50 120.85(13) . . ?
C47 Fe2 C50 68.24(13) . . ?
C42 Fe2 C50 165.12(12) . . ?
C45 Fe2 C50 110.45(12) . . ?
C43 Fe2 C46 160.12(12) . . ?
C48 Fe2 C46 68.50(13) . . ?
C49 Fe2 C46 68.47(13) . . ?
C44 Fe2 C46 159.12(13) . . ?
C47 Fe2 C46 40.53(12) . . ?
C42 Fe2 C46 127.40(12) . . ?
C45 Fe2 C46 126.64(12) . . ?
C50 Fe2 C46 40.62(12) . . ?
C43 Fe2 C41 68.55(11) . . ?
C48 Fe2 C41 157.01(12) . . ?
C49 Fe2 C41 162.12(12) . . ?
C44 Fe2 C41 68.80(11) . . ?
C47 Fe2 C41 125.18(11) . . ?
C42 Fe2 C41 40.63(10) . . ?
C45 Fe2 C41 40.55(10) . . ?
C50 Fe2 C41 128.75(12) . . ?
C46 Fe2 C41 113.14(11) . . ?
C53 Si5 C52 107.14(15) . . ?
C53 Si5 C54 108.31(16) . . ?
C52 Si5 C54 106.65(15) . . ?
C53 Si5 C51 109.81(13) . . ?
C52 Si5 C51 109.94(13) . . ?
C54 Si5 C51 114.69(13) . . ?
C55 Si6 C56 109.06(14) . . ?
C55 Si6 C57 106.88(13) . . ?
C56 Si6 C57 107.21(14) . . ?
C55 Si6 C51 110.89(12) . . ?
C56 Si6 C51 112.69(12) . . ?
C57 Si6 C51 109.88(12) . . ?
O4 Si7 O5 110.35(11) . . ?
O4 Si7 O6 110.29(11) . . ?
O5 Si7 O6 94.74(10) . . ?
O4 Si7 C51 109.03(12) . . ?
O5 Si7 C51 117.31(11) . . ?
O6 Si7 C51 114.42(11) . . ?
O4 Si8 C58 110.37(16) . . ?
O4 Si8 C59 107.62(16) . . ?
C58 Si8 C59 109.9(2) . . ?
O4 Si8 C60 107.33(15) . . ?
C58 Si8 C60 111.2(2) . . ?
C59 Si8 C60 110.3(2) . . ?
Si7 O4 Si8 141.17(14) . . ?
C61 O5 Si7 109.04(15) . . ?
C62 O6 Si7 109.36(16) . . ?
C45 C41 C42 106.1(2) . . ?
C45 C41 C51 126.6(2) . . ?
C42 C41 C51 125.6(2) . . ?
C45 C41 Fe2 68.15(16) . . ?
C42 C41 Fe2 68.01(15) . . ?
C51 C41 Fe2 139.44(18) . . ?
C43 C42 C41 108.8(2) . . ?
C43 C42 Fe2 68.92(17) . . ?
C41 C42 Fe2 71.36(16) . . ?
C43 C42 H42 125.6 . . ?
C41 C42 H42 125.6 . . ?
Fe2 C42 H42 125.7 . . ?
C44 C43 C42 108.7(2) . . ?
C44 C43 Fe2 69.93(17) . . ?
C42 C43 Fe2 70.40(16) . . ?
C44 C43 H43 125.7 . . ?
C42 C43 H43 125.7 . . ?
Fe2 C43 H43 125.6 . . ?
C43 C44 C45 107.5(3) . . ?
C43 C44 Fe2 69.31(16) . . ?
C45 C44 Fe2 70.03(16) . . ?
C43 C44 H44 126.3 . . ?
C45 C44 H44 126.3 . . ?
Fe2 C44 H44 126.0 . . ?
C44 C45 C41 108.9(2) . . ?
C44 C45 Fe2 68.98(16) . . ?
C41 C45 Fe2 71.30(15) . . ?
C44 C45 H45 125.5 . . ?
C41 C45 H45 125.5 . . ?
Fe2 C45 H45 125.8 . . ?
C47 C46 C50 107.7(3) . . ?
C47 C46 Fe2 69.27(17) . . ?
C50 C46 Fe2 69.58(18) . . ?
C47 C46 H46 126.2 . . ?
C50 C46 H46 126.2 . . ?
Fe2 C46 H46 126.6 . . ?
C48 C47 C46 108.3(3) . . ?
C48 C47 Fe2 69.12(17) . . ?
C46 C47 Fe2 70.19(17) . . ?
C48 C47 H47 125.8 . . ?
C46 C47 H47 125.8 . . ?
Fe2 C47 H47 126.4 . . ?
C47 C48 C49 108.0(3) . . ?
C47 C48 Fe2 70.18(17) . . ?
C49 C48 Fe2 69.76(18) . . ?
C47 C48 H48 126.0 . . ?
C49 C48 H48 126.0 . . ?
Fe2 C48 H48 125.6 . . ?
C48 C49 C50 108.1(3) . . ?
C48 C49 Fe2 69.37(18) . . ?
C50 C49 Fe2 70.35(17) . . ?
C48 C49 H49 126.0 . . ?
C50 C49 H49 126.0 . . ?
Fe2 C49 H49 125.9 . . ?
C49 C50 C46 107.9(3) . . ?
C49 C50 Fe2 69.00(19) . . ?
C46 C50 Fe2 69.80(17) . . ?
C49 C50 H50 126.0 . . ?
C46 C50 H50 126.0 . . ?
Fe2 C50 H50 126.7 . . ?
C41 C51 Si7 114.25(18) . . ?
C41 C51 Si6 113.47(17) . . ?
Si7 C51 Si6 106.60(13) . . ?
C41 C51 Si5 102.38(16) . . ?
Si7 C51 Si5 109.07(13) . . ?
Si6 C51 Si5 111.04(13) . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si8 C58 H58A 109.5 . . ?
Si8 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si8 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 O5 113.0(2) . . ?
C62 C61 C63 132.4(2) . . ?
O5 C61 C63 114.6(2) . . ?
C61 C62 O6 113.2(2) . . ?
C61 C62 C69 132.8(2) . . ?
O6 C62 C69 113.9(2) . . ?
C64 C63 C68 118.7(2) . . ?
C64 C63 C61 121.4(2) . . ?
C68 C63 C61 119.8(2) . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C63 C68 H68 119.7 . . ?
C74 C69 C70 118.6(2) . . ?
C74 C69 C62 122.7(2) . . ?
C70 C69 C62 118.6(2) . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C73 119.2(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C69 120.8(2) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?
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 C3 2.030(3) . ?
Fe1 C4 2.035(3) . ?
Fe1 C9 2.043(3) . ?
Fe1 C2 2.045(2) . ?
Fe1 C8 2.046(3) . ?
Fe1 C10 2.051(3) . ?
Fe1 C7 2.054(3) . ?
Fe1 C6 2.055(3) . ?
Fe1 C5 2.055(3) . ?
Fe1 C1 2.093(2) . ?
Si1 C13 1.861(3) . ?
Si1 C14 1.874(3) . ?
Si1 C12 1.880(3) . ?
Si1 C11 1.936(3) . ?
Si2 C15 1.862(3) . ?
Si2 C17 1.867(4) . ?
Si2 C16 1.880(4) . ?
Si2 C11 1.919(3) . ?
Si3 O1 1.6053(19) . ?
Si3 O2 1.6659(18) . ?
Si3 O3 1.6668(19) . ?
Si3 C11 1.844(3) . ?
Si4 O1 1.650(2) . ?
Si4 C18 1.847(3) . ?
Si4 C19 1.857(4) . ?
Si4 C20 1.862(4) . ?
O2 C21 1.398(3) . ?
O3 C22 1.397(3) . ?
C1 C5 1.435(4) . ?
C1 C2 1.438(3) . ?
C1 C11 1.532(3) . ?
C2 C3 1.421(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.420(4) . ?
C6 C7 1.421(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.351(3) . ?
C21 C23 1.470(3) . ?
C22 C29 1.465(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.399(3) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.401(4) . ?
C29 C30 1.402(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Fe2 C43 2.031(3) . ?
Fe2 C48 2.032(3) . ?
Fe2 C49 2.038(3) . ?
Fe2 C44 2.039(3) . ?
Fe2 C47 2.046(3) . ?
Fe2 C42 2.051(3) . ?
Fe2 C45 2.053(3) . ?
Fe2 C50 2.055(3) . ?
Fe2 C46 2.058(3) . ?
Fe2 C41 2.096(3) . ?
Si5 C53 1.864(3) . ?
Si5 C52 1.875(3) . ?
Si5 C54 1.883(3) . ?
Si5 C51 1.929(3) . ?
Si6 C55 1.868(3) . ?
Si6 C56 1.870(3) . ?
Si6 C57 1.883(3) . ?
Si6 C51 1.922(3) . ?
Si7 O4 1.613(2) . ?
Si7 O5 1.668(2) . ?
Si7 O6 1.669(2) . ?
Si7 C51 1.839(3) . ?
Si8 O4 1.645(2) . ?
Si8 C58 1.835(4) . ?
Si8 C59 1.854(4) . ?
Si8 C60 1.865(4) . ?
O5 C61 1.401(3) . ?
O6 C62 1.392(3) . ?
C41 C45 1.438(4) . ?
C41 C42 1.440(4) . ?
C41 C51 1.540(4) . ?
C42 C43 1.419(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.433(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.422(4) . ?
C46 C50 1.428(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.418(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.422(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.357(3) . ?
C61 C63 1.463(3) . ?
C62 C69 1.470(4) . ?
C63 C64 1.398(4) . ?
C63 C68 1.398(3) . ?
C64 C65 1.391(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.396(4) . ?
C69 C70 1.400(3) . ?
C70 C71 1.386(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.394(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
