#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:23:09 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248495.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_7248495
loop_
_publ_author_name
'Li, Jia'
'Ge, Shaozhong'
_publ_section_title
;
 Solvent-free copper-catalyzed trisilylation of alkynes: a practical and
 atom-economical approach for accessing 1,1,1-trisilylalkanes
;
_journal_issue                   10
_journal_name_full               'Green Chemistry'
_journal_page_first              6032
_journal_page_last               6038
_journal_paper_doi               10.1039/D4GC00220B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C30 H32 Fe Si3'
_chemical_formula_weight         532.67
_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   mixed
_atom_sites_solution_primary     'Dual Space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.8200(10)
_cell_angle_beta                 109.0390(10)
_cell_angle_gamma                96.8070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4380(3)
_cell_length_b                   10.4738(3)
_cell_length_c                   13.8516(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.94
_cell_volume                     1340.97(7)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         3.137
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+0.5733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6822
_reflns_number_total             8199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4gc00220b2.cif
_cod_data_source_block           L166
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248495.cif.
;
_cod_original_cell_volume        1340.96(7)
_cod_database_code               7248495
_shelx_shelxl_version_number     2018/3
_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. 
;
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
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 0.39309(2) 0.78349(2) 0.80081(2) 0.01346(5) Uani 1 1 d . . . . .
Si1 Si 0.55646(4) 0.30500(3) 0.58533(3) 0.01358(7) Uani 1 1 d . . . . .
H1A H 0.5824(18) 0.3863(18) 0.5227(14) 0.029(5) Uiso 1 1 d . . . . .
H1B H 0.6344(17) 0.2074(17) 0.5814(13) 0.022(4) Uiso 1 1 d . . . . .
Si2 Si 0.56516(4) 0.32789(4) 0.81804(3) 0.01627(8) Uani 1 1 d . . . . .
H2A H 0.4330(19) 0.2411(19) 0.7648(15) 0.033(5) Uiso 1 1 d . . . . .
H2B H 0.567(2) 0.4214(19) 0.9132(15) 0.037(5) Uiso 1 1 d . . . . .
Si3 Si 0.77958(4) 0.52637(4) 0.78919(3) 0.01448(8) Uani 1 1 d . . . . .
H3A H 0.7855(18) 0.6397(18) 0.7513(14) 0.029(5) Uiso 1 1 d . . . . .
H3B H 0.8232(18) 0.5735(18) 0.9016(14) 0.028(5) Uiso 1 1 d . . . . .
C1 C 0.21958(15) 0.69185(14) 0.66372(11) 0.0209(3) Uani 1 1 d . . . . .
H1 H 0.200903 0.598452 0.611052 0.025 Uiso 1 1 calc R U . . .
C2 C 0.18309(14) 0.72484(14) 0.75661(12) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.134080 0.658890 0.780520 0.024 Uiso 1 1 calc R U . . .
C3 C 0.22815(14) 0.86898(14) 0.80914(11) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.217267 0.921740 0.876858 0.024 Uiso 1 1 calc R U . . .
C4 C 0.29343(15) 0.92409(14) 0.74898(12) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.336528 1.022356 0.767183 0.026 Uiso 1 1 calc R U . . .
C5 C 0.28786(16) 0.81471(15) 0.65914(12) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.325923 0.822686 0.602950 0.027 Uiso 1 1 calc R U . . .
C6 C 0.51866(13) 0.64796(13) 0.80065(10) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.47954(14) 0.67034(14) 0.89268(11) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.427175 0.599044 0.909971 0.020 Uiso 1 1 calc R U . . .
C8 C 0.52653(15) 0.81210(15) 0.95508(11) 0.0204(3) Uani 1 1 d . . . . .
H8 H 0.512759 0.857230 1.023373 0.024 Uiso 1 1 calc R U . . .
C9 C 0.59494(14) 0.87792(14) 0.90199(12) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.637536 0.977529 0.926420 0.025 Uiso 1 1 calc R U . . .
C10 C 0.59007(14) 0.77739(13) 0.80703(11) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.629126 0.794422 0.753494 0.021 Uiso 1 1 calc R U . . .
C11 C 0.48573(13) 0.51595(12) 0.71026(10) 0.0141(2) Uani 1 1 d . . . . .
H11A H 0.476301 0.537275 0.643236 0.017 Uiso 1 1 calc R U . . .
H11B H 0.394016 0.462521 0.698788 0.017 Uiso 1 1 calc R U . . .
C12 C 0.59406(13) 0.42236(12) 0.72608(10) 0.0131(2) Uani 1 1 d . . . . .
C13 C 0.36920(13) 0.21371(13) 0.51487(10) 0.0151(2) Uani 1 1 d . . . . .
C14 C 0.27028(15) 0.27284(14) 0.45750(11) 0.0193(3) Uani 1 1 d . . . . .
H14 H 0.299467 0.359072 0.451940 0.023 Uiso 1 1 calc R U . . .
C15 C 0.12989(15) 0.20709(16) 0.40854(12) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.064129 0.248715 0.370209 0.028 Uiso 1 1 calc R U . . .
C16 C 0.08605(15) 0.08116(16) 0.41565(12) 0.0253(3) Uani 1 1 d . . . . .
H16 H -0.009846 0.036716 0.382618 0.030 Uiso 1 1 calc R U . . .
C17 C 0.18188(15) 0.01988(15) 0.47090(12) 0.0248(3) Uani 1 1 d . . . . .
H17 H 0.151853 -0.066843 0.475321 0.030 Uiso 1 1 calc R U . . .
C18 C 0.32192(15) 0.08539(14) 0.51982(12) 0.0201(3) Uani 1 1 d . . . . .
H18 H 0.386963 0.042494 0.557357 0.024 Uiso 1 1 calc R U . . .
C19 C 0.70074(14) 0.23073(13) 0.85874(11) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.71718(18) 0.12003(15) 0.78365(12) 0.0251(3) Uani 1 1 d . . . . .
H20 H 0.652491 0.087483 0.710868 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8261(2) 0.05722(17) 0.81371(15) 0.0342(4) Uani 1 1 d . . . . .
H21 H 0.836576 -0.016712 0.761374 0.041 Uiso 1 1 calc R U . . .
C22 C 0.91979(18) 0.10190(19) 0.91976(16) 0.0348(4) Uani 1 1 d . . . . .
H22 H 0.995869 0.060220 0.939774 0.042 Uiso 1 1 calc R U . . .
C23 C 0.90280(15) 0.20723(17) 0.99674(14) 0.0281(3) Uani 1 1 d . . . . .
H23 H 0.964915 0.235493 1.070163 0.034 Uiso 1 1 calc R U . . .
C24 C 0.79436(14) 0.27177(14) 0.96630(12) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.783770 0.344725 1.019324 0.025 Uiso 1 1 calc R U . . .
C25 C 0.91031(13) 0.43472(13) 0.75404(11) 0.0172(3) Uani 1 1 d . . . . .
C26 C 1.00460(15) 0.38809(15) 0.82701(13) 0.0247(3) Uani 1 1 d . . . . .
H26 H 1.000744 0.399448 0.896356 0.030 Uiso 1 1 calc R U . . .
C27 C 1.10409(17) 0.32517(17) 0.79912(16) 0.0332(4) Uani 1 1 d . . . . .
H27 H 1.167893 0.294690 0.849595 0.040 Uiso 1 1 calc R U . . .
C28 C 1.10989(16) 0.30712(16) 0.69790(16) 0.0333(4) Uani 1 1 d . . . . .
H28 H 1.177130 0.263530 0.678772 0.040 Uiso 1 1 calc R U . . .
C29 C 1.01797(16) 0.35247(16) 0.62471(14) 0.0284(3) Uani 1 1 d . . . . .
H29 H 1.021758 0.339765 0.555197 0.034 Uiso 1 1 calc R U . . .
C30 C 0.92007(15) 0.41661(15) 0.65288(12) 0.0217(3) Uani 1 1 d . . . . .
H30 H 0.858419 0.448886 0.602512 0.026 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'
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
C10 Fe1 C2 160.19(6) . . ?
C10 Fe1 C1 123.45(6) . . ?
C2 Fe1 C1 40.89(6) . . ?
C10 Fe1 C7 68.76(6) . . ?
C2 Fe1 C7 106.27(6) . . ?
C1 Fe1 C7 119.27(6) . . ?
C10 Fe1 C6 41.10(5) . . ?
C2 Fe1 C6 122.69(5) . . ?
C1 Fe1 C6 105.13(5) . . ?
C7 Fe1 C6 41.01(5) . . ?
C10 Fe1 C5 107.15(6) . . ?
C2 Fe1 C5 68.70(6) . . ?
C1 Fe1 C5 40.75(6) . . ?
C7 Fe1 C5 154.73(6) . . ?
C6 Fe1 C5 119.44(6) . . ?
C10 Fe1 C9 40.78(5) . . ?
C2 Fe1 C9 157.07(6) . . ?
C1 Fe1 C9 161.39(6) . . ?
C7 Fe1 C9 68.63(6) . . ?
C6 Fe1 C9 69.01(5) . . ?
C5 Fe1 C9 125.51(6) . . ?
C10 Fe1 C8 68.63(6) . . ?
C2 Fe1 C8 120.97(6) . . ?
C1 Fe1 C8 155.51(6) . . ?
C7 Fe1 C8 40.89(5) . . ?
C6 Fe1 C8 69.06(5) . . ?
C5 Fe1 C8 162.87(6) . . ?
C9 Fe1 C8 40.64(6) . . ?
C10 Fe1 C3 157.41(6) . . ?
C2 Fe1 C3 40.84(6) . . ?
C1 Fe1 C3 68.55(6) . . ?
C7 Fe1 C3 124.90(6) . . ?
C6 Fe1 C3 160.78(6) . . ?
C5 Fe1 C3 68.39(6) . . ?
C9 Fe1 C3 122.57(6) . . ?
C8 Fe1 C3 108.74(6) . . ?
C10 Fe1 C4 121.66(6) . . ?
C2 Fe1 C4 68.62(6) . . ?
C1 Fe1 C4 68.46(6) . . ?
C7 Fe1 C4 162.65(6) . . ?
C6 Fe1 C4 155.78(6) . . ?
C5 Fe1 C4 40.59(6) . . ?
C9 Fe1 C4 109.23(6) . . ?
C8 Fe1 C4 126.33(6) . . ?
C3 Fe1 C4 40.60(6) . . ?
C13 Si1 C12 111.91(6) . . ?
C13 Si1 H1A 105.9(7) . . ?
C12 Si1 H1A 108.2(7) . . ?
C13 Si1 H1B 107.3(7) . . ?
C12 Si1 H1B 114.2(7) . . ?
H1A Si1 H1B 109.0(10) . . ?
C19 Si2 C12 113.41(6) . . ?
C19 Si2 H2A 110.9(8) . . ?
C12 Si2 H2A 107.7(8) . . ?
C19 Si2 H2B 107.5(8) . . ?
C12 Si2 H2B 109.4(8) . . ?
H2A Si2 H2B 107.9(11) . . ?
C25 Si3 C12 115.17(6) . . ?
C25 Si3 H3A 105.6(7) . . ?
C12 Si3 H3A 108.6(7) . . ?
C25 Si3 H3B 107.5(7) . . ?
C12 Si3 H3B 110.3(7) . . ?
H3A Si3 H3B 109.3(10) . . ?
C5 C1 C2 108.17(12) . . ?
C5 C1 Fe1 69.95(8) . . ?
C2 C1 Fe1 69.55(8) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 125.9 . . ?
C1 C2 C3 107.82(13) . . ?
C1 C2 Fe1 69.56(8) . . ?
C3 C2 Fe1 70.13(8) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 107.92(13) . . ?
C4 C3 Fe1 69.70(8) . . ?
C2 C3 Fe1 69.02(8) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.07(13) . . ?
C5 C4 Fe1 69.47(8) . . ?
C3 C4 Fe1 69.69(8) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C1 C5 C4 108.02(13) . . ?
C1 C5 Fe1 69.30(8) . . ?
C4 C5 Fe1 69.94(8) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.14(11) . . ?
C7 C6 C11 127.21(12) . . ?
C10 C6 C11 125.58(12) . . ?
C7 C6 Fe1 69.41(7) . . ?
C10 C6 Fe1 69.29(7) . . ?
C11 C6 Fe1 124.09(9) . . ?
C8 C7 C6 108.47(12) . . ?
C8 C7 Fe1 69.94(8) . . ?
C6 C7 Fe1 69.59(7) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 107.85(12) . . ?
C9 C8 Fe1 69.67(8) . . ?
C7 C8 Fe1 69.17(7) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.05(12) . . ?
C8 C9 Fe1 69.69(8) . . ?
C10 C9 Fe1 69.17(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.50(12) . . ?
C9 C10 Fe1 70.05(8) . . ?
C6 C10 Fe1 69.61(7) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C6 C11 C12 116.77(10) . . ?
C6 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
C6 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 Si1 104.62(8) . . ?
C11 C12 Si2 108.68(8) . . ?
Si1 C12 Si2 112.62(6) . . ?
C11 C12 Si3 111.56(8) . . ?
Si1 C12 Si3 110.64(6) . . ?
Si2 C12 Si3 108.69(6) . . ?
C14 C13 C18 117.65(12) . . ?
C14 C13 Si1 121.03(10) . . ?
C18 C13 Si1 121.30(10) . . ?
C15 C14 C13 121.01(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.08(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.05(13) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.92(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.28(13) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.77(13) . . ?
C24 C19 Si2 120.08(11) . . ?
C20 C19 Si2 122.08(11) . . ?
C21 C20 C19 121.12(15) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.13(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.06(15) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.83(15) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 121.00(14) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 117.73(13) . . ?
C30 C25 Si3 119.53(11) . . ?
C26 C25 Si3 122.67(11) . . ?
C27 C26 C25 120.84(15) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.05(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.07(15) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.92(16) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.38(15) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
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 C10 2.0389(13) . ?
Fe1 C2 2.0390(14) . ?
Fe1 C1 2.0390(14) . ?
Fe1 C7 2.0407(13) . ?
Fe1 C6 2.0431(13) . ?
Fe1 C5 2.0476(14) . ?
Fe1 C9 2.0506(14) . ?
Fe1 C8 2.0510(14) . ?
Fe1 C3 2.0537(13) . ?
Fe1 C4 2.0538(14) . ?
Si1 C13 1.8684(13) . ?
Si1 C12 1.8830(13) . ?
Si1 H1A 1.433(18) . ?
Si1 H1B 1.380(17) . ?
Si2 C19 1.8681(14) . ?
Si2 C12 1.8867(13) . ?
Si2 H2A 1.395(19) . ?
Si2 H2B 1.406(19) . ?
Si3 C25 1.8734(14) . ?
Si3 C12 1.8913(13) . ?
Si3 H3A 1.426(18) . ?
Si3 H3B 1.393(18) . ?
C1 C5 1.423(2) . ?
C1 C2 1.424(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.428(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.425(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.423(2) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.4304(18) . ?
C6 C10 1.4329(18) . ?
C6 C11 1.5033(17) . ?
C7 C8 1.4294(19) . ?
C7 H7 1.0000 . ?
C8 C9 1.424(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.4248(19) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.5830(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.4020(18) . ?
C13 C18 1.4035(19) . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.4002(19) . ?
C19 C20 1.401(2) . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.401(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.395(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
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
C5 C1 C2 C3 0.45(16) . . . . ?
Fe1 C1 C2 C3 59.95(9) . . . . ?
C5 C1 C2 Fe1 -59.51(10) . . . . ?
C1 C2 C3 C4 -0.55(15) . . . . ?
Fe1 C2 C3 C4 59.04(10) . . . . ?
C1 C2 C3 Fe1 -59.59(9) . . . . ?
C2 C3 C4 C5 0.44(16) . . . . ?
Fe1 C3 C4 C5 59.06(10) . . . . ?
C2 C3 C4 Fe1 -58.62(9) . . . . ?
C2 C1 C5 C4 -0.17(16) . . . . ?
Fe1 C1 C5 C4 -59.43(10) . . . . ?
C2 C1 C5 Fe1 59.26(10) . . . . ?
C3 C4 C5 C1 -0.17(16) . . . . ?
Fe1 C4 C5 C1 59.04(10) . . . . ?
C3 C4 C5 Fe1 -59.20(10) . . . . ?
C10 C6 C7 C8 -0.06(15) . . . . ?
C11 C6 C7 C8 -177.12(12) . . . . ?
Fe1 C6 C7 C8 -59.32(9) . . . . ?
C10 C6 C7 Fe1 59.26(9) . . . . ?
C11 C6 C7 Fe1 -117.81(13) . . . . ?
C6 C7 C8 C9 -0.03(15) . . . . ?
Fe1 C7 C8 C9 -59.13(10) . . . . ?
C6 C7 C8 Fe1 59.10(9) . . . . ?
C7 C8 C9 C10 0.11(16) . . . . ?
Fe1 C8 C9 C10 -58.71(10) . . . . ?
C7 C8 C9 Fe1 58.82(9) . . . . ?
C8 C9 C10 C6 -0.15(16) . . . . ?
Fe1 C9 C10 C6 -59.18(9) . . . . ?
C8 C9 C10 Fe1 59.04(10) . . . . ?
C7 C6 C10 C9 0.13(15) . . . . ?
C11 C6 C10 C9 177.25(12) . . . . ?
Fe1 C6 C10 C9 59.46(9) . . . . ?
C7 C6 C10 Fe1 -59.33(9) . . . . ?
C11 C6 C10 Fe1 117.79(13) . . . . ?
C7 C6 C11 C12 -89.60(16) . . . . ?
C10 C6 C11 C12 93.85(15) . . . . ?
Fe1 C6 C11 C12 -178.49(8) . . . . ?
C6 C11 C12 Si1 -160.54(9) . . . . ?
C6 C11 C12 Si2 78.94(12) . . . . ?
C6 C11 C12 Si3 -40.88(13) . . . . ?
C13 Si1 C12 C11 -53.79(9) . . . . ?
C13 Si1 C12 Si2 64.07(8) . . . . ?
C13 Si1 C12 Si3 -174.06(6) . . . . ?
C19 Si2 C12 C11 -172.40(8) . . . . ?
C19 Si2 C12 Si1 72.16(8) . . . . ?
C19 Si2 C12 Si3 -50.80(8) . . . . ?
C25 Si3 C12 C11 -152.31(9) . . . . ?
C25 Si3 C12 Si1 -36.27(9) . . . . ?
C25 Si3 C12 Si2 87.87(8) . . . . ?
C12 Si1 C13 C14 86.40(12) . . . . ?
C12 Si1 C13 C18 -91.89(12) . . . . ?
C18 C13 C14 C15 0.9(2) . . . . ?
Si1 C13 C14 C15 -177.48(11) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C13 0.2(2) . . . . ?
C14 C13 C18 C17 -0.8(2) . . . . ?
Si1 C13 C18 C17 177.51(11) . . . . ?
C12 Si2 C19 C24 111.67(11) . . . . ?
C12 Si2 C19 C20 -65.25(13) . . . . ?
C24 C19 C20 C21 -2.9(2) . . . . ?
Si2 C19 C20 C21 174.11(12) . . . . ?
C19 C20 C21 C22 1.1(2) . . . . ?
C20 C21 C22 C23 1.7(2) . . . . ?
C21 C22 C23 C24 -2.6(2) . . . . ?
C22 C23 C24 C19 0.7(2) . . . . ?
C20 C19 C24 C23 2.0(2) . . . . ?
Si2 C19 C24 C23 -175.08(11) . . . . ?
C12 Si3 C25 C30 77.77(12) . . . . ?
C12 Si3 C25 C26 -105.25(12) . . . . ?
C30 C25 C26 C27 -0.3(2) . . . . ?
Si3 C25 C26 C27 -177.37(12) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 C25 -1.1(2) . . . . ?
C26 C25 C30 C29 1.2(2) . . . . ?
Si3 C25 C30 C29 178.28(11) . . . . ?
