#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:04:08 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714485.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_7714485
loop_
_publ_author_name
'Suga, Yuto'
'Sunada, Yusuke'
_publ_section_title
;
 Reduction-induced hapticity increase in a silacycle-bridged biaryl-based
 ligand coordinated to an iron center.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              862
_journal_page_last               865
_journal_paper_doi               10.1039/d3dt03788f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H73 Fe P2 Si'
_chemical_formula_sum            'C46 H73 Fe P2 Si'
_chemical_formula_weight         771.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.6727(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.3907(2)
_cell_length_b                   17.3731(3)
_cell_length_c                   19.8465(4)
_cell_measurement_reflns_used    21866
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      1.61
_cell_volume                     4243.31(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41440
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            167094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        14.397
_diffrn_reflns_theta_max         21.818
_diffrn_reflns_theta_min         1.494
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1676.00
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     456
_refine_ls_number_reflns         20732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0316P)²+0.8296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14819
_reflns_number_total             20732
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3dt03788f2.cif
_cod_data_source_block           Fe(C20H25Si)(dcype)
_cod_depositor_comments
'Adding full bibliography for 7714484--7714485.cif.'
_cod_database_code               7714485
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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 0.57091(2) 0.40082(2) 0.74625(2) 0.01623(4) Uani 1 1 d . . . . .
P1 P 0.45410(2) 0.32778(2) 0.79255(2) 0.01635(6) Uani 1 1 d . . . . .
P2 P 0.69460(2) 0.31296(2) 0.78029(2) 0.01588(6) Uani 1 1 d . . . . .
Si1 Si 0.85908(3) 0.53302(2) 0.63086(2) 0.01792(6) Uani 1 1 d . . . . .
C1 C 0.80781(10) 0.52669(7) 0.71327(6) 0.0196(2) Uani 1 1 d . . . . .
H1 H 0.853301 0.539011 0.752396 0.024 Uiso 1 1 calc R U . . .
C2 C 0.42397(11) 0.47506(9) 0.60578(7) 0.0278(3) Uani 1 1 d . . . . .
H2A H 0.368345 0.512469 0.610570 0.033 Uiso 1 1 calc R U . . .
H2B H 0.392683 0.424441 0.603742 0.033 Uiso 1 1 calc R U . . .
H2C H 0.455905 0.485003 0.564832 0.033 Uiso 1 1 calc R U . . .
C3 C 0.70233(10) 0.50383(6) 0.71821(6) 0.01802(19) Uani 1 1 d . . . . .
C4 C 0.65889(10) 0.50508(7) 0.78350(6) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.706816 0.501267 0.823053 0.024 Uiso 1 1 calc R U . . .
C5 C 0.54785(11) 0.51180(7) 0.78856(6) 0.0217(2) Uani 1 1 d . . . . .
H5 H 0.522902 0.523335 0.829819 0.026 Uiso 1 1 calc R U . . .
C6 C 0.47369(10) 0.50055(7) 0.72893(7) 0.0223(2) Uani 1 1 d . . . . .
H6 H 0.399590 0.506609 0.731076 0.027 Uiso 1 1 calc R U . . .
C7 C 0.51095(10) 0.48023(7) 0.66622(6) 0.0203(2) Uani 1 1 d . . . . .
C8 C 0.62615(9) 0.47010(6) 0.66278(6) 0.01757(19) Uani 1 1 d . . . . .
C9 C 0.66744(10) 0.43982(7) 0.60017(6) 0.01820(19) Uani 1 1 d . . . . .
C10 C 0.60734(10) 0.38276(7) 0.56127(6) 0.0212(2) Uani 1 1 d . . . . .
H10 H 0.541226 0.366662 0.574266 0.025 Uiso 1 1 calc R U . . .
C11 C 0.64402(11) 0.34996(8) 0.50416(7) 0.0245(2) Uani 1 1 d . . . . .
H11 H 0.601761 0.313377 0.479103 0.029 Uiso 1 1 calc R U . . .
C12 C 0.74411(12) 0.37183(8) 0.48435(7) 0.0257(2) Uani 1 1 d . . . . .
H12 H 0.769199 0.350089 0.446276 0.031 Uiso 1 1 calc R U . . .
C13 C 0.80547(11) 0.42669(8) 0.52265(6) 0.0227(2) Uani 1 1 d . . . . .
H13 H 0.872678 0.440692 0.509950 0.027 Uiso 1 1 calc R U . . .
C14 C 0.76964(10) 0.46191(7) 0.58003(6) 0.01854(19) Uani 1 1 d . . . . .
C15 C 0.83812(11) 0.63177(7) 0.58958(6) 0.0211(2) Uani 1 1 d . . . . .
H15 H 0.862492 0.670374 0.624028 0.025 Uiso 1 1 calc R U . . .
C16 C 0.90318(12) 0.64435(8) 0.52901(7) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.887601 0.694578 0.510177 0.033 Uiso 1 1 calc R U . . .
H16B H 0.883076 0.606001 0.495033 0.033 Uiso 1 1 calc R U . . .
H16C H 0.979464 0.640325 0.544028 0.033 Uiso 1 1 calc R U . . .
C17 C 0.71608(11) 0.64575(8) 0.56775(7) 0.0265(2) Uani 1 1 d . . . . .
H17A H 0.691557 0.612395 0.530532 0.032 Uiso 1 1 calc R U . . .
H17B H 0.704981 0.698387 0.553950 0.032 Uiso 1 1 calc R U . . .
H17C H 0.675786 0.635153 0.605196 0.032 Uiso 1 1 calc R U . . .
C18 C 1.00978(10) 0.50961(7) 0.63435(7) 0.0222(2) Uani 1 1 d . . . . .
H18 H 1.029968 0.514382 0.588232 0.027 Uiso 1 1 calc R U . . .
C19 C 1.07668(12) 0.56869(9) 0.67903(9) 0.0331(3) Uani 1 1 d . . . . .
H19A H 1.152689 0.558431 0.678419 0.040 Uiso 1 1 calc R U . . .
H19B H 1.058851 0.565037 0.724716 0.040 Uiso 1 1 calc R U . . .
H19C H 1.060333 0.619555 0.661887 0.040 Uiso 1 1 calc R U . . .
C20 C 1.03919(12) 0.42772(8) 0.65938(8) 0.0287(3) Uani 1 1 d . . . . .
H20A H 1.017403 0.420702 0.703837 0.034 Uiso 1 1 calc R U . . .
H20B H 1.116254 0.420339 0.661189 0.034 Uiso 1 1 calc R U . . .
H20C H 1.002284 0.390977 0.628751 0.034 Uiso 1 1 calc R U . . .
C21 C 0.51490(9) 0.23306(7) 0.81979(6) 0.0187(2) Uani 1 1 d . . . . .
H21A H 0.483347 0.214777 0.859334 0.022 Uiso 1 1 calc R U . . .
H21B H 0.499015 0.195673 0.783703 0.022 Uiso 1 1 calc R U . . .
C22 C 0.63867(9) 0.24124(7) 0.83692(6) 0.0188(2) Uani 1 1 d . . . . .
H22A H 0.672960 0.191713 0.831880 0.023 Uiso 1 1 calc R U . . .
H22B H 0.655195 0.257404 0.883771 0.023 Uiso 1 1 calc R U . . .
C23 C 0.33083(9) 0.29954(7) 0.73470(6) 0.01808(19) Uani 1 1 d . . . . .
H23 H 0.290359 0.347049 0.722890 0.022 Uiso 1 1 calc R U . . .
C24 C 0.36345(10) 0.26665(8) 0.66795(6) 0.0227(2) Uani 1 1 d . . . . .
H24A H 0.411916 0.302352 0.648914 0.027 Uiso 1 1 calc R U . . .
H24B H 0.401938 0.218450 0.676971 0.027 Uiso 1 1 calc R U . . .
C25 C 0.26262(11) 0.25305(9) 0.61681(7) 0.0265(3) Uani 1 1 d . . . . .
H25A H 0.226672 0.301777 0.605708 0.032 Uiso 1 1 calc R U . . .
H25B H 0.284581 0.231578 0.575385 0.032 Uiso 1 1 calc R U . . .
C26 C 0.18321(11) 0.19788(8) 0.64578(7) 0.0276(3) Uani 1 1 d . . . . .
H26A H 0.118565 0.192269 0.613562 0.033 Uiso 1 1 calc R U . . .
H26B H 0.216742 0.147606 0.652640 0.033 Uiso 1 1 calc R U . . .
C27 C 0.15122(10) 0.22769(8) 0.71317(7) 0.0234(2) Uani 1 1 d . . . . .
H27A H 0.105957 0.189732 0.732183 0.028 Uiso 1 1 calc R U . . .
H27B H 0.108985 0.274489 0.705168 0.028 Uiso 1 1 calc R U . . .
C28 C 0.25149(10) 0.24426(7) 0.76426(6) 0.0212(2) Uani 1 1 d . . . . .
H28A H 0.288504 0.196278 0.776818 0.025 Uiso 1 1 calc R U . . .
H28B H 0.228353 0.266714 0.804968 0.025 Uiso 1 1 calc R U . . .
C29 C 0.39400(9) 0.35541(7) 0.87112(6) 0.01850(19) Uani 1 1 d . . . . .
H29 H 0.352727 0.310687 0.883944 0.022 Uiso 1 1 calc R U . . .
C30 C 0.48194(10) 0.37118(8) 0.93108(6) 0.0223(2) Uani 1 1 d . . . . .
H30A H 0.530773 0.327459 0.937278 0.027 Uiso 1 1 calc R U . . .
H30B H 0.524151 0.415894 0.921036 0.027 Uiso 1 1 calc R U . . .
C31 C 0.43026(12) 0.38538(9) 0.99672(7) 0.0268(3) Uani 1 1 d . . . . .
H31A H 0.393980 0.338861 1.009075 0.032 Uiso 1 1 calc R U . . .
H31B H 0.486773 0.397563 1.033177 0.032 Uiso 1 1 calc R U . . .
C32 C 0.34812(12) 0.45152(9) 0.98820(7) 0.0289(3) Uani 1 1 d . . . . .
H32A H 0.312871 0.456533 1.029141 0.035 Uiso 1 1 calc R U . . .
H32B H 0.385842 0.499333 0.981459 0.035 Uiso 1 1 calc R U . . .
C33 C 0.26254(11) 0.43722(8) 0.92782(7) 0.0262(2) Uani 1 1 d . . . . .
H33A H 0.214712 0.481496 0.921688 0.031 Uiso 1 1 calc R U . . .
H33B H 0.218990 0.392986 0.937298 0.031 Uiso 1 1 calc R U . . .
C34 C 0.31350(10) 0.42276(8) 0.86194(6) 0.0218(2) Uani 1 1 d . . . . .
H34A H 0.256748 0.411150 0.825467 0.026 Uiso 1 1 calc R U . . .
H34B H 0.350985 0.468796 0.849663 0.026 Uiso 1 1 calc R U . . .
C35 C 0.75219(9) 0.24484(7) 0.72119(6) 0.01731(19) Uani 1 1 d . . . . .
H35 H 0.798641 0.208708 0.749224 0.021 Uiso 1 1 calc R U . . .
C36 C 0.82385(10) 0.28394(7) 0.67324(6) 0.0208(2) Uani 1 1 d . . . . .
H36A H 0.881305 0.312482 0.699661 0.025 Uiso 1 1 calc R U . . .
H36B H 0.780459 0.320142 0.644383 0.025 Uiso 1 1 calc R U . . .
C37 C 0.87416(11) 0.22441(8) 0.62892(7) 0.0255(2) Uani 1 1 d . . . . .
H37A H 0.915791 0.250829 0.597480 0.031 Uiso 1 1 calc R U . . .
H37B H 0.923508 0.191563 0.657520 0.031 Uiso 1 1 calc R U . . .
C38 C 0.78676(12) 0.17478(8) 0.58905(7) 0.0265(2) Uani 1 1 d . . . . .
H38A H 0.743097 0.206576 0.556198 0.032 Uiso 1 1 calc R U . . .
H38B H 0.821219 0.135212 0.564490 0.032 Uiso 1 1 calc R U . . .
C39 C 0.71345(11) 0.13704(8) 0.63638(7) 0.0249(2) Uani 1 1 d . . . . .
H39A H 0.755608 0.100546 0.665604 0.030 Uiso 1 1 calc R U . . .
H39B H 0.655944 0.108912 0.609607 0.030 Uiso 1 1 calc R U . . .
C40 C 0.66314(10) 0.19690(7) 0.68013(7) 0.0218(2) Uani 1 1 d . . . . .
H40A H 0.619710 0.171011 0.710891 0.026 Uiso 1 1 calc R U . . .
H40B H 0.615691 0.230682 0.651226 0.026 Uiso 1 1 calc R U . . .
C41 C 0.81855(9) 0.35060(7) 0.83259(6) 0.01710(19) Uani 1 1 d . . . . .
H41 H 0.845058 0.393558 0.807053 0.021 Uiso 1 1 calc R U . . .
C42 C 0.91506(10) 0.29517(7) 0.84836(6) 0.0205(2) Uani 1 1 d . . . . .
H42A H 0.893915 0.252877 0.875917 0.025 Uiso 1 1 calc R U . . .
H42B H 0.935236 0.273994 0.806369 0.025 Uiso 1 1 calc R U . . .
C43 C 1.01302(10) 0.33739(8) 0.88634(7) 0.0237(2) Uani 1 1 d . . . . .
H43A H 1.071515 0.300883 0.897786 0.028 Uiso 1 1 calc R U . . .
H43B H 1.038611 0.376087 0.856739 0.028 Uiso 1 1 calc R U . . .
C44 C 0.98468(10) 0.37618(9) 0.95137(7) 0.0251(2) Uani 1 1 d . . . . .
H44A H 0.968377 0.337109 0.983612 0.030 Uiso 1 1 calc R U . . .
H44B H 1.046644 0.405584 0.971671 0.030 Uiso 1 1 calc R U . . .
C45 C 0.88664(10) 0.42969(7) 0.93616(6) 0.0221(2) Uani 1 1 d . . . . .
H45A H 0.905109 0.471704 0.907416 0.027 Uiso 1 1 calc R U . . .
H45B H 0.867197 0.451370 0.978141 0.027 Uiso 1 1 calc R U . . .
C46 C 0.79003(10) 0.38468(7) 0.90043(6) 0.0193(2) Uani 1 1 d . . . . .
H46A H 0.727810 0.418616 0.891717 0.023 Uiso 1 1 calc R U . . .
H46B H 0.770740 0.343372 0.929668 0.023 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 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0000 0.0000
;
International Tables for Crystallography
(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
C6 Fe1 C5 39.17(5) . . ?
C6 Fe1 C7 38.72(5) . . ?
C5 Fe1 C7 70.34(5) . . ?
C6 Fe1 C4 68.31(5) . . ?
C5 Fe1 C4 37.56(5) . . ?
C7 Fe1 C4 80.58(5) . . ?
C6 Fe1 P1 98.64(4) . . ?
C5 Fe1 P1 103.39(3) . . ?
C7 Fe1 P1 119.07(3) . . ?
C4 Fe1 P1 131.18(3) . . ?
C6 Fe1 P2 167.40(4) . . ?
C5 Fe1 P2 128.50(4) . . ?
C7 Fe1 P2 145.97(3) . . ?
C4 Fe1 P2 99.61(4) . . ?
P1 Fe1 P2 86.595(12) . . ?
C6 Fe1 C8 69.74(4) . . ?
C5 Fe1 C8 82.58(4) . . ?
C7 Fe1 C8 38.51(4) . . ?
C4 Fe1 C8 67.67(4) . . ?
P1 Fe1 C8 153.88(3) . . ?
P2 Fe1 C8 109.83(3) . . ?
C21 P1 C23 102.75(5) . . ?
C21 P1 C29 99.89(5) . . ?
C23 P1 C29 101.77(5) . . ?
C21 P1 Fe1 111.50(4) . . ?
C23 P1 Fe1 115.15(4) . . ?
C29 P1 Fe1 123.02(4) . . ?
C22 P2 C35 98.70(5) . . ?
C22 P2 C41 103.77(5) . . ?
C35 P2 C41 102.80(5) . . ?
C22 P2 Fe1 110.63(4) . . ?
C35 P2 Fe1 123.21(4) . . ?
C41 P2 Fe1 115.06(4) . . ?
C1 Si1 C14 101.36(5) . . ?
C1 Si1 C18 113.36(6) . . ?
C14 Si1 C18 113.25(6) . . ?
C1 Si1 C15 113.27(5) . . ?
C14 Si1 C15 108.63(6) . . ?
C18 Si1 C15 106.98(6) . . ?
C3 C1 Si1 120.80(9) . . ?
C3 C1 H1 119.6 . . ?
Si1 C1 H1 119.6 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C7 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 120.56(11) . . ?
C1 C3 C8 125.94(10) . . ?
C4 C3 C8 113.29(10) . . ?
C5 C4 C3 122.22(12) . . ?
C5 C4 Fe1 68.81(7) . . ?
C3 C4 Fe1 84.77(7) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
Fe1 C4 H4 117.9 . . ?
C4 C5 C6 118.33(11) . . ?
C4 C5 Fe1 73.63(7) . . ?
C6 C5 Fe1 69.66(7) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
Fe1 C5 H5 127.9 . . ?
C7 C6 C5 121.17(11) . . ?
C7 C6 Fe1 72.67(7) . . ?
C5 C6 Fe1 71.17(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
Fe1 C6 H6 129.2 . . ?
C6 C7 C8 119.60(11) . . ?
C6 C7 C2 115.67(11) . . ?
C8 C7 C2 124.64(11) . . ?
C6 C7 Fe1 68.61(7) . . ?
C8 C7 Fe1 72.63(7) . . ?
C2 C7 Fe1 133.77(9) . . ?
C7 C8 C3 117.56(10) . . ?
C7 C8 C9 121.14(11) . . ?
C3 C8 C9 120.38(10) . . ?
C7 C8 Fe1 68.87(6) . . ?
C3 C8 Fe1 83.44(7) . . ?
C9 C8 Fe1 126.53(8) . . ?
C10 C9 C14 117.69(11) . . ?
C10 C9 C8 119.44(10) . . ?
C14 C9 C8 122.71(11) . . ?
C11 C10 C9 122.05(12) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.18(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.69(12) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 122.43(12) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C9 118.93(11) . . ?
C13 C14 Si1 119.94(9) . . ?
C9 C14 Si1 121.06(9) . . ?
C16 C15 C17 110.09(11) . . ?
C16 C15 Si1 113.96(9) . . ?
C17 C15 Si1 110.03(9) . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
Si1 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 109.91(12) . . ?
C19 C18 Si1 109.85(9) . . ?
C20 C18 Si1 113.84(9) . . ?
C19 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
Si1 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 109.97(8) . . ?
C22 C21 H21A 109.7 . . ?
P1 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
P1 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 P2 111.06(8) . . ?
C21 C22 H22A 109.4 . . ?
P2 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
P2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 109.87(10) . . ?
C28 C23 P1 116.30(8) . . ?
C24 C23 P1 110.42(8) . . ?
C28 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
P1 C23 H23 106.6 . . ?
C25 C24 C23 110.59(10) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 110.93(11) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.07(11) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.64(11) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 111.64(10) . . ?
C27 C28 H28A 109.3 . . ?
C23 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C23 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 110.34(10) . . ?
C34 C29 P1 114.44(8) . . ?
C30 C29 P1 112.06(8) . . ?
C34 C29 H29 106.5 . . ?
C30 C29 H29 106.5 . . ?
P1 C29 H29 106.5 . . ?
C31 C30 C29 110.86(10) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 111.34(11) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.91(11) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 112.22(11) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C29 C34 C33 110.43(11) . . ?
C29 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C29 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C40 110.03(10) . . ?
C36 C35 P2 113.61(8) . . ?
C40 C35 P2 111.92(8) . . ?
C36 C35 H35 107.0 . . ?
C40 C35 H35 107.0 . . ?
P2 C35 H35 107.0 . . ?
C35 C36 C37 111.09(10) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 111.43(11) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 111.06(11) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 111.53(11) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C35 110.70(10) . . ?
C39 C40 H40A 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C46 108.22(10) . . ?
C42 C41 P2 117.58(8) . . ?
C46 C41 P2 111.15(8) . . ?
C42 C41 H41 106.4 . . ?
C46 C41 H41 106.4 . . ?
P2 C41 H41 106.4 . . ?
C43 C42 C41 110.58(10) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 112.16(10) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 110.79(11) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 109.90(10) . . ?
C44 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 C41 110.62(9) . . ?
C45 C46 H46A 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
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 C6 2.1154(12) . ?
Fe1 C5 2.1354(12) . ?
Fe1 C7 2.1687(12) . ?
Fe1 C4 2.1974(12) . ?
Fe1 P1 2.2042(3) . ?
Fe1 P2 2.2125(3) . ?
Fe1 C8 2.2191(11) . ?
P1 C21 1.8636(12) . ?
P1 C23 1.8666(12) . ?
P1 C29 1.8672(12) . ?
P2 C22 1.8646(12) . ?
P2 C35 1.8654(11) . ?
P2 C41 1.8690(12) . ?
Si1 C1 1.8253(12) . ?
Si1 C14 1.8741(13) . ?
Si1 C18 1.9044(13) . ?
Si1 C15 1.9058(13) . ?
C1 C3 1.3803(17) . ?
C1 H1 0.9300 . ?
C2 C7 1.5194(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.4599(16) . ?
C3 C8 1.4843(17) . ?
C4 C5 1.3961(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.4250(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.4213(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.4476(17) . ?
C8 C9 1.4935(16) . ?
C9 C10 1.4141(17) . ?
C9 C14 1.4242(16) . ?
C10 C11 1.3913(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.3966(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.3892(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.4092(17) . ?
C13 H13 0.9300 . ?
C15 C16 1.5390(17) . ?
C15 C17 1.5430(19) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.535(2) . ?
C18 C20 1.5366(19) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.5384(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.5384(17) . ?
C23 C24 1.5391(17) . ?
C23 H23 0.9800 . ?
C24 C25 1.5337(18) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.533(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.529(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.5367(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.5346(17) . ?
C29 C30 1.5417(17) . ?
C29 H29 0.9800 . ?
C30 C31 1.5369(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.531(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.525(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.5373(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.5337(16) . ?
C35 C40 1.5382(17) . ?
C35 H35 0.9800 . ?
C36 C37 1.5362(17) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.531(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.528(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.5329(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.5389(16) . ?
C41 C46 1.5489(16) . ?
C41 H41 0.9800 . ?
C42 C43 1.5385(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.5324(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.5316(19) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.5330(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
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
C14 Si1 C1 C3 -25.86(11) . . . . ?
C18 Si1 C1 C3 -147.55(10) . . . . ?
C15 Si1 C1 C3 90.31(11) . . . . ?
Si1 C1 C3 C4 -174.80(9) . . . . ?
Si1 C1 C3 C8 10.87(17) . . . . ?
C1 C3 C4 C5 154.81(12) . . . . ?
C8 C3 C4 C5 -30.19(16) . . . . ?
C1 C3 C4 Fe1 -144.32(11) . . . . ?
C8 C3 C4 Fe1 30.68(9) . . . . ?
C3 C4 C5 C6 13.66(18) . . . . ?
Fe1 C4 C5 C6 -55.25(10) . . . . ?
C3 C4 C5 Fe1 68.90(11) . . . . ?
C4 C5 C6 C7 2.25(18) . . . . ?
Fe1 C5 C6 C7 -54.96(11) . . . . ?
C4 C5 C6 Fe1 57.22(10) . . . . ?
C5 C6 C7 C8 0.53(18) . . . . ?
Fe1 C6 C7 C8 -53.75(10) . . . . ?
C5 C6 C7 C2 -176.22(12) . . . . ?
Fe1 C6 C7 C2 129.50(11) . . . . ?
C5 C6 C7 Fe1 54.28(11) . . . . ?
C6 C7 C8 C3 -18.24(16) . . . . ?
C2 C7 C8 C3 158.20(12) . . . . ?
Fe1 C7 C8 C3 -70.13(9) . . . . ?
C6 C7 C8 C9 172.69(11) . . . . ?
C2 C7 C8 C9 -10.87(18) . . . . ?
Fe1 C7 C8 C9 120.81(10) . . . . ?
C6 C7 C8 Fe1 51.89(10) . . . . ?
C2 C7 C8 Fe1 -131.68(13) . . . . ?
C1 C3 C8 C7 -153.74(12) . . . . ?
C4 C3 C8 C7 31.57(15) . . . . ?
C1 C3 C8 C9 15.41(18) . . . . ?
C4 C3 C8 C9 -159.27(10) . . . . ?
C1 C3 C8 Fe1 144.25(12) . . . . ?
C4 C3 C8 Fe1 -30.43(9) . . . . ?
C7 C8 C9 C10 -36.03(16) . . . . ?
C3 C8 C9 C10 155.21(11) . . . . ?
Fe1 C8 C9 C10 49.57(15) . . . . ?
C7 C8 C9 C14 148.60(12) . . . . ?
C3 C8 C9 C14 -20.16(17) . . . . ?
Fe1 C8 C9 C14 -125.79(11) . . . . ?
C14 C9 C10 C11 -1.55(18) . . . . ?
C8 C9 C10 C11 -177.14(12) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
C12 C13 C14 C9 0.87(19) . . . . ?
C12 C13 C14 Si1 177.94(11) . . . . ?
C10 C9 C14 C13 0.41(17) . . . . ?
C8 C9 C14 C13 175.86(11) . . . . ?
C10 C9 C14 Si1 -176.62(9) . . . . ?
C8 C9 C14 Si1 -1.18(16) . . . . ?
C1 Si1 C14 C13 -155.76(10) . . . . ?
C18 Si1 C14 C13 -34.00(12) . . . . ?
C15 Si1 C14 C13 84.69(11) . . . . ?
C1 Si1 C14 C9 21.24(11) . . . . ?
C18 Si1 C14 C9 143.00(10) . . . . ?
C15 Si1 C14 C9 -98.30(10) . . . . ?
C23 P1 C21 C22 151.86(8) . . . . ?
C29 P1 C21 C22 -103.56(8) . . . . ?
Fe1 P1 C21 C22 27.99(9) . . . . ?
P1 C21 C22 P2 -34.65(10) . . . . ?
C35 P2 C22 C21 -102.04(9) . . . . ?
C41 P2 C22 C21 152.41(8) . . . . ?
Fe1 P2 C22 C21 28.48(9) . . . . ?
C21 P1 C23 C28 54.73(10) . . . . ?
C29 P1 C23 C28 -48.39(10) . . . . ?
Fe1 P1 C23 C28 176.15(7) . . . . ?
C21 P1 C23 C24 -71.32(9) . . . . ?
C29 P1 C23 C24 -174.44(9) . . . . ?
Fe1 P1 C23 C24 50.10(9) . . . . ?
C28 C23 C24 C25 57.67(14) . . . . ?
P1 C23 C24 C25 -172.74(9) . . . . ?
C23 C24 C25 C26 -58.21(14) . . . . ?
C24 C25 C26 C27 56.15(15) . . . . ?
C25 C26 C27 C28 -54.21(15) . . . . ?
C26 C27 C28 C23 54.62(14) . . . . ?
C24 C23 C28 C27 -55.93(13) . . . . ?
P1 C23 C28 C27 177.74(9) . . . . ?
C21 P1 C29 C34 -166.45(9) . . . . ?
C23 P1 C29 C34 -61.07(10) . . . . ?
Fe1 P1 C29 C34 69.71(9) . . . . ?
C21 P1 C29 C30 66.97(9) . . . . ?
C23 P1 C29 C30 172.35(9) . . . . ?
Fe1 P1 C29 C30 -56.87(10) . . . . ?
C34 C29 C30 C31 57.21(13) . . . . ?
P1 C29 C30 C31 -174.02(9) . . . . ?
C29 C30 C31 C32 -56.33(15) . . . . ?
C30 C31 C32 C33 54.77(15) . . . . ?
C31 C32 C33 C34 -54.91(16) . . . . ?
C30 C29 C34 C33 -56.61(13) . . . . ?
P1 C29 C34 C33 175.92(9) . . . . ?
C32 C33 C34 C29 56.08(15) . . . . ?
C22 P2 C35 C36 -170.00(9) . . . . ?
C41 P2 C35 C36 -63.64(9) . . . . ?
Fe1 P2 C35 C36 68.26(9) . . . . ?
C22 P2 C35 C40 64.64(9) . . . . ?
C41 P2 C35 C40 170.99(8) . . . . ?
Fe1 P2 C35 C40 -57.11(9) . . . . ?
C40 C35 C36 C37 -57.01(13) . . . . ?
P2 C35 C36 C37 176.62(9) . . . . ?
C35 C36 C37 C38 55.97(15) . . . . ?
C36 C37 C38 C39 -54.53(15) . . . . ?
C37 C38 C39 C40 55.09(15) . . . . ?
C38 C39 C40 C35 -56.73(15) . . . . ?
C36 C35 C40 C39 57.29(13) . . . . ?
P2 C35 C40 C39 -175.40(9) . . . . ?
C22 P2 C41 C42 68.43(10) . . . . ?
C35 P2 C41 C42 -34.00(10) . . . . ?
Fe1 P2 C41 C42 -170.58(7) . . . . ?
C22 P2 C41 C46 -57.04(9) . . . . ?
C35 P2 C41 C46 -159.47(8) . . . . ?
Fe1 P2 C41 C46 63.95(9) . . . . ?
C46 C41 C42 C43 -57.99(13) . . . . ?
P2 C41 C42 C43 175.11(8) . . . . ?
C41 C42 C43 C44 55.98(15) . . . . ?
C42 C43 C44 C45 -54.43(15) . . . . ?
C43 C44 C45 C46 56.00(14) . . . . ?
C44 C45 C46 C41 -60.27(13) . . . . ?
C42 C41 C46 C45 60.95(13) . . . . ?
P2 C41 C46 C45 -168.51(8) . . . . ?
