#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:04:08 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714484.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_7714484
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 Br Fe P2 Si'
_chemical_formula_sum            'C46 H73 Br Fe P2 Si'
_chemical_formula_weight         851.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 94.720(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3693(7)
_cell_length_b                   22.8549(15)
_cell_length_c                   18.8063(13)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    128
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      2.04
_cell_volume                     4441.8(5)
_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 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      128
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_av_unetI/netI     0.2194
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.079
_diffrn_reflns_theta_min         1.782
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.548
_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            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816.00
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     460
_refine_ls_number_reflns         12724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             12724
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3dt03788f2.cif
_cod_data_source_block           Fe(C20H25Si)Br(dcpe)
_cod_depositor_comments
'Adding full bibliography for 7714484--7714485.cif.'
_cod_database_code               7714484
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+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
Br1 Br 0.06504(5) 0.68183(2) 0.77542(3) 0.02792(15) Uani 1 1 d . . . . .
Fe1 Fe 0.27787(6) 0.68151(3) 0.73083(3) 0.01676(16) Uani 1 1 d . . . . .
P1 P 0.35377(11) 0.77108(5) 0.79600(6) 0.0172(3) Uani 1 1 d . . . . .
P2 P 0.41462(11) 0.62888(5) 0.82619(6) 0.0176(3) Uani 1 1 d . . . . .
Si1 Si 0.17310(12) 0.63895(6) 0.57147(7) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.3227(4) 0.65380(19) 0.6300(2) 0.0152(10) Uani 1 1 d . . . . .
C2 C 0.3606(5) 0.8296(2) 0.4637(3) 0.0362(14) Uani 1 1 d . . . . .
C3 C 0.3978(4) 0.6957(2) 0.5877(2) 0.0217(11) Uani 1 1 d . . . . .
C4 C 0.5282(4) 0.6821(2) 0.5766(2) 0.0217(11) Uani 1 1 d . . . . .
C5 C 0.5975(4) 0.7153(2) 0.5327(3) 0.0275(12) Uani 1 1 d . . . . .
C6 C 0.5415(5) 0.7633(2) 0.4984(3) 0.0285(13) Uani 1 1 d . . . . .
C7 C 0.4153(5) 0.7790(2) 0.5081(3) 0.0244(12) Uani 1 1 d . . . . .
C8 C 0.3439(4) 0.7465(2) 0.5545(2) 0.0191(11) Uani 1 1 d . . . . .
C9 C 0.2039(4) 0.7616(2) 0.5636(2) 0.0212(11) Uani 1 1 d . . . . .
C10 C 0.1660(5) 0.8190(2) 0.5716(3) 0.0261(12) Uani 1 1 d . . . . .
C11 C 0.0363(5) 0.8332(2) 0.5788(2) 0.0286(13) Uani 1 1 d . . . . .
C12 C -0.0553(5) 0.7891(2) 0.5783(3) 0.0287(13) Uani 1 1 d . . . . .
C13 C -0.0168(4) 0.7319(2) 0.5730(3) 0.0252(12) Uani 1 1 d . . . . .
C14 C 0.1114(4) 0.7157(2) 0.5656(2) 0.0201(11) Uani 1 1 d . . . . .
C15 C 0.0530(5) 0.5896(2) 0.6125(3) 0.0251(12) Uani 1 1 d . . . . .
C16 C 0.1189(5) 0.5369(2) 0.6495(3) 0.0399(15) Uani 1 1 d . . . . .
C17 C -0.0596(5) 0.5707(2) 0.5610(3) 0.0430(16) Uani 1 1 d . . . . .
C18 C 0.2040(5) 0.6091(2) 0.4796(3) 0.0308(13) Uani 1 1 d . . . . .
C19 C 0.2963(6) 0.5566(2) 0.4864(3) 0.0492(18) Uani 1 1 d . . . . .
C20 C 0.2538(5) 0.6533(3) 0.4276(3) 0.0386(15) Uani 1 1 d . . . . .
C21 C 0.4133(4) 0.74240(19) 0.8841(2) 0.0190(10) Uani 1 1 d . . . . .
H21A H 0.467097 0.772961 0.909297 0.023 Uiso 1 1 calc R U . . .
H21B H 0.337817 0.735450 0.912017 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4923(4) 0.6861(2) 0.8840(2) 0.0187(10) Uani 1 1 d . . . . .
C23 C 0.2250(4) 0.82088(19) 0.8224(2) 0.0169(10) Uani 1 1 d . . . . .
H23 H 0.169259 0.796199 0.851360 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1353(4) 0.8426(2) 0.7598(2) 0.0228(11) Uani 1 1 d . . . . .
H24A H 0.101690 0.808790 0.731040 0.027 Uiso 1 1 calc R U . . .
H24B H 0.184432 0.867880 0.728885 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0222(4) 0.8771(2) 0.7858(3) 0.0298(13) Uani 1 1 d . . . . .
H25A H -0.031828 0.892622 0.744126 0.036 Uiso 1 1 calc R U . . .
H25B H -0.032306 0.850658 0.812320 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0692(5) 0.9274(2) 0.8337(3) 0.0337(14) Uani 1 1 d . . . . .
H26A H -0.005938 0.948000 0.851346 0.040 Uiso 1 1 calc R U . . .
H26B H 0.117449 0.955740 0.806147 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1566(5) 0.9049(2) 0.8967(3) 0.0300(13) Uani 1 1 d . . . . .
H27A H 0.106199 0.879175 0.926464 0.036 Uiso 1 1 calc R U . . .
H27B H 0.189115 0.938334 0.926521 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2709(4) 0.8709(2) 0.8714(3) 0.0238(11) Uani 1 1 d . . . . .
H28A H 0.326104 0.897583 0.845679 0.029 Uiso 1 1 calc R U . . .
H28B H 0.323857 0.855011 0.913247 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4886(4) 0.81735(19) 0.7684(2) 0.0182(10) Uani 1 1 d . . . . .
H29 H 0.520431 0.842367 0.809833 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6001(4) 0.7786(2) 0.7486(3) 0.0242(11) Uani 1 1 d . . . . .
H30A H 0.632274 0.755332 0.790808 0.029 Uiso 1 1 calc R U . . .
H30B H 0.567642 0.750886 0.710735 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7116(4) 0.8138(2) 0.7224(3) 0.0253(12) Uani 1 1 d . . . . .
H31A H 0.751837 0.837616 0.762256 0.030 Uiso 1 1 calc R U . . .
H31B H 0.778144 0.786646 0.706846 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6668(4) 0.8535(2) 0.6614(3) 0.0239(12) Uani 1 1 d . . . . .
H32A H 0.636079 0.829600 0.619402 0.029 Uiso 1 1 calc R U . . .
H32B H 0.740171 0.877732 0.648044 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5589(4) 0.8926(2) 0.6820(3) 0.0327(14) Uani 1 1 d . . . . .
H33A H 0.528360 0.917221 0.640729 0.039 Uiso 1 1 calc R U . . .
H33B H 0.592150 0.918858 0.721202 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4455(4) 0.8572(2) 0.7061(3) 0.0257(12) Uani 1 1 d . . . . .
H34A H 0.377730 0.884176 0.720601 0.031 Uiso 1 1 calc R U . . .
H34B H 0.407627 0.833224 0.665813 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3447(4) 0.57924(19) 0.8902(2) 0.0187(11) Uani 1 1 d . . . . .
H35 H 0.417450 0.566155 0.924739 0.022 Uiso 1 1 calc R U . . .
C36 C 0.2448(4) 0.6088(2) 0.9337(2) 0.0226(11) Uani 1 1 d . . . . .
C37 C 0.1964(5) 0.5653(2) 0.9877(3) 0.0294(13) Uani 1 1 d . . . . .
C38 C 0.1419(5) 0.5102(2) 0.9519(3) 0.0340(14) Uani 1 1 d . . . . .
C39 C 0.2404(5) 0.4817(2) 0.9075(3) 0.0333(14) Uani 1 1 d . . . . .
C40 C 0.2884(5) 0.5247(2) 0.8533(3) 0.0269(12) Uani 1 1 d . . . . .
C41 C 0.5510(4) 0.58529(19) 0.7960(2) 0.0178(10) Uani 1 1 d . . . . .
H41 H 0.511799 0.555341 0.761999 0.021 Uiso 1 1 calc R U . . .
C42 C 0.6319(4) 0.5518(2) 0.8538(3) 0.0261(12) Uani 1 1 d . . . . .
C43 C 0.7363(5) 0.5153(2) 0.8212(3) 0.0348(14) Uani 1 1 d . . . . .
C44 C 0.8209(5) 0.5520(2) 0.7767(3) 0.0340(14) Uani 1 1 d . . . . .
C45 C 0.7407(5) 0.5854(2) 0.7199(3) 0.0318(14) Uani 1 1 d . . . . .
C46 C 0.6394(4) 0.6229(2) 0.7539(3) 0.0237(11) Uani 1 1 d . . . . .
H1 H 0.371930 0.617391 0.635780 0.018 Uiso 1 1 d . U . . .
H2A H 0.271009 0.822391 0.449289 0.043 Uiso 1 1 d . U . . .
H2B H 0.407629 0.833780 0.422000 0.043 Uiso 1 1 d . U . . .
H2C H 0.368341 0.865001 0.491230 0.043 Uiso 1 1 d . U . . .
H4 H 0.567301 0.649830 0.599629 0.026 Uiso 1 1 d . U . . .
H5 H 0.682740 0.705429 0.526070 0.033 Uiso 1 1 d . U . . .
H6 H 0.588970 0.785310 0.468270 0.034 Uiso 1 1 d . U . . .
H10 H 0.227250 0.848750 0.572109 0.031 Uiso 1 1 d . U . . .
H11 H 0.011950 0.872000 0.583880 0.034 Uiso 1 1 d . U . . .
H12 H -0.142019 0.798150 0.581650 0.034 Uiso 1 1 d . U . . .
H13 H -0.078639 0.702519 0.574449 0.030 Uiso 1 1 d . U . . .
H15 H 0.016250 0.612530 0.649820 0.030 Uiso 1 1 d . U . . .
H16A H 0.153550 0.512010 0.614510 0.048 Uiso 1 1 d . U . . .
H16B H 0.056600 0.515310 0.674100 0.048 Uiso 1 1 d . U . . .
H16C H 0.187510 0.549870 0.683010 0.048 Uiso 1 1 d . U . . .
H17A H -0.104570 0.604670 0.541830 0.051 Uiso 1 1 d . U . . .
H17B H -0.118119 0.547100 0.585920 0.051 Uiso 1 1 d . U . . .
H17C H -0.028151 0.548361 0.522901 0.051 Uiso 1 1 d . U . . .
H18 H 0.120961 0.594580 0.457960 0.037 Uiso 1 1 d . U . . .
H19A H 0.380610 0.569469 0.504930 0.059 Uiso 1 1 d . U . . .
H19B H 0.301961 0.539169 0.440320 0.059 Uiso 1 1 d . U . . .
H19C H 0.264170 0.528251 0.518241 0.059 Uiso 1 1 d . U . . .
H20A H 0.255730 0.635540 0.381480 0.046 Uiso 1 1 d . U . . .
H20B H 0.339589 0.665441 0.444499 0.046 Uiso 1 1 d . U . . .
H20C H 0.197570 0.686709 0.424240 0.046 Uiso 1 1 d . U . . .
H22A H 0.505180 0.670940 0.933429 0.022 Uiso 1 1 d . U . . .
H22B H 0.578469 0.694981 0.867770 0.022 Uiso 1 1 d . U . . .
H36A H 0.171250 0.622850 0.901480 0.027 Uiso 1 1 d . U . . .
H36B H 0.284709 0.642961 0.959419 0.027 Uiso 1 1 d . U . . .
H37A H 0.268770 0.554800 1.022840 0.035 Uiso 1 1 d . U . . .
H37B H 0.128391 0.584280 1.013500 0.035 Uiso 1 1 d . U . . .
H38A H 0.063281 0.519990 0.920860 0.041 Uiso 1 1 d . U . . .
H38B H 0.117530 0.482380 0.988760 0.041 Uiso 1 1 d . U . . .
H39A H 0.200800 0.447499 0.882210 0.040 Uiso 1 1 d . U . . .
H39B H 0.314950 0.467830 0.939448 0.040 Uiso 1 1 d . U . . .
H40A H 0.355301 0.505520 0.826840 0.032 Uiso 1 1 d . U . . .
H40B H 0.215480 0.535800 0.818710 0.032 Uiso 1 1 d . U . . .
H42A H 0.575250 0.525721 0.879340 0.031 Uiso 1 1 d . U . . .
H42B H 0.673690 0.579749 0.888690 0.031 Uiso 1 1 d . U . . .
H43A H 0.791201 0.496069 0.859880 0.042 Uiso 1 1 d . U . . .
H43B H 0.694040 0.484200 0.790770 0.042 Uiso 1 1 d . U . . .
H44A H 0.871350 0.579929 0.808101 0.041 Uiso 1 1 d . U . . .
H44B H 0.882240 0.526340 0.754009 0.041 Uiso 1 1 d . U . . .
H45A H 0.696600 0.557529 0.685690 0.038 Uiso 1 1 d . U . . .
H45B H 0.797560 0.610730 0.693610 0.038 Uiso 1 1 d . U . . .
H46A H 0.683910 0.652181 0.786139 0.028 Uiso 1 1 d . U . . .
H46B H 0.586800 0.644310 0.716020 0.028 Uiso 1 1 d . 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 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)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
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
C1 Fe1 Br1 126.31(12) . . ?
C1 Fe1 P1 127.87(12) . . ?
Br1 Fe1 P1 95.01(3) . . ?
C1 Fe1 P2 110.49(12) . . ?
Br1 Fe1 P2 103.41(4) . . ?
P1 Fe1 P2 84.52(5) . . ?
C21 P1 C23 99.9(2) . . ?
C21 P1 C29 104.4(2) . . ?
C23 P1 C29 107.5(2) . . ?
C21 P1 Fe1 102.72(15) . . ?
C23 P1 Fe1 115.66(15) . . ?
C29 P1 Fe1 123.12(15) . . ?
C22 P2 C35 103.2(2) . . ?
C22 P2 C41 104.7(2) . . ?
C35 P2 C41 102.67(19) . . ?
C22 P2 Fe1 106.02(15) . . ?
C35 P2 Fe1 122.23(16) . . ?
C41 P2 Fe1 116.11(15) . . ?
C1 Si1 C14 97.4(2) . . ?
C1 Si1 C15 114.4(2) . . ?
C14 Si1 C15 110.5(2) . . ?
C1 Si1 C18 114.0(2) . . ?
C14 Si1 C18 111.4(2) . . ?
C15 Si1 C18 108.7(2) . . ?
C3 C1 Si1 104.3(3) . . ?
C3 C1 Fe1 116.8(3) . . ?
Si1 C1 Fe1 110.9(2) . . ?
C3 C1 H1 108.2 . . ?
Si1 C1 H1 108.2 . . ?
Fe1 C1 H1 108.1 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
H2A C2 H2B 109.3 . . ?
C7 C2 H2C 109.6 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.4 . . ?
C8 C3 C4 117.5(4) . . ?
C8 C3 C1 123.7(4) . . ?
C4 C3 C1 118.7(4) . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.9(5) . . ?
C6 C7 C2 116.2(4) . . ?
C8 C7 C2 123.8(4) . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 C9 120.6(4) . . ?
C3 C8 C9 119.0(4) . . ?
C10 C9 C14 119.9(4) . . ?
C10 C9 C8 120.8(4) . . ?
C14 C9 C8 119.3(4) . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 123.0(5) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C9 117.1(4) . . ?
C13 C14 Si1 124.5(4) . . ?
C9 C14 Si1 117.7(3) . . ?
C17 C15 C16 111.0(5) . . ?
C17 C15 Si1 114.1(4) . . ?
C16 C15 Si1 111.9(3) . . ?
C17 C15 H15 106.6 . . ?
C16 C15 H15 106.4 . . ?
Si1 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 109.3 . . ?
C15 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.3 . . ?
C15 C17 H17C 109.7 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.2(4) . . ?
C20 C18 Si1 115.7(4) . . ?
C19 C18 Si1 110.8(4) . . ?
C20 C18 H18 106.8 . . ?
C19 C18 H18 106.9 . . ?
Si1 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.4 . . ?
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 109.4 . . ?
C22 C21 P1 116.1(3) . . ?
C22 C21 H21A 108.3 . . ?
P1 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
P1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 P2 113.0(3) . . ?
C21 C22 H22A 109.0 . . ?
P2 C22 H22A 108.8 . . ?
C21 C22 H22B 109.1 . . ?
P2 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C28 C23 C24 111.4(4) . . ?
C28 C23 P1 115.3(3) . . ?
C24 C23 P1 113.6(3) . . ?
C28 C23 H23 105.1 . . ?
C24 C23 H23 105.1 . . ?
P1 C23 H23 105.1 . . ?
C23 C24 C25 110.9(4) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.3(4) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.4(4) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.0(4) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 111.1(4) . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 109.9(4) . . ?
C34 C29 P1 112.0(3) . . ?
C30 C29 P1 109.8(3) . . ?
C34 C29 H29 108.3 . . ?
C30 C29 H29 108.3 . . ?
P1 C29 H29 108.3 . . ?
C31 C30 C29 112.4(4) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 111.7(4) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 110.4(4) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.6(4) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C29 C34 C33 111.2(4) . . ?
C29 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C29 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C40 C35 C36 110.8(4) . . ?
C40 C35 P2 111.3(3) . . ?
C36 C35 P2 113.4(3) . . ?
C40 C35 H35 107.0 . . ?
C36 C35 H35 107.0 . . ?
P2 C35 H35 107.0 . . ?
C35 C36 C37 109.9(4) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 112.1(4) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 110.9(4) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 111.3(4) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.1 . . ?
C35 C40 C39 110.9(4) . . ?
C35 C40 H40A 109.5 . . ?
C39 C40 H40A 109.4 . . ?
C35 C40 H40B 109.5 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 109.5(4) . . ?
C42 C41 P2 116.2(3) . . ?
C46 C41 P2 111.2(3) . . ?
C42 C41 H41 106.5 . . ?
C46 C41 H41 106.5 . . ?
P2 C41 H41 106.5 . . ?
C41 C42 C43 110.7(4) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 112.3(4) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 111.2(4) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 110.1(4) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.3 . . ?
C41 C46 C45 111.2(4) . . ?
C41 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C41 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
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
Br1 Fe1 2.4245(8) . ?
Fe1 C1 2.087(4) . ?
Fe1 P1 2.4808(14) . ?
Fe1 P2 2.5011(14) . ?
P1 C21 1.841(5) . ?
P1 C23 1.853(4) . ?
P1 C29 1.861(4) . ?
P2 C22 1.844(5) . ?
P2 C35 1.845(4) . ?
P2 C41 1.856(4) . ?
Si1 C1 1.858(5) . ?
Si1 C14 1.867(5) . ?
Si1 C15 1.891(5) . ?
Si1 C18 1.909(5) . ?
C1 C3 1.503(6) . ?
C1 H1 0.9779 . ?
C2 C7 1.510(7) . ?
C2 H2A 0.9607 . ?
C2 H2B 0.9608 . ?
C2 H2C 0.9599 . ?
C3 C8 1.412(6) . ?
C3 C4 1.420(6) . ?
C4 C5 1.368(6) . ?
C4 H4 0.9309 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9301 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9292 . ?
C7 C8 1.402(6) . ?
C8 C9 1.515(6) . ?
C9 C10 1.383(6) . ?
C9 C14 1.424(6) . ?
C10 C11 1.400(6) . ?
C10 H10 0.9295 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9301 . ?
C12 C13 1.374(7) . ?
C12 H12 0.9294 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9302 . ?
C15 C17 1.517(7) . ?
C15 C16 1.525(7) . ?
C15 H15 0.9785 . ?
C16 H16A 0.9604 . ?
C16 H16B 0.9612 . ?
C16 H16C 0.9587 . ?
C17 H17A 0.9612 . ?
C17 H17B 0.9612 . ?
C17 H17C 0.9587 . ?
C18 C20 1.525(7) . ?
C18 C19 1.533(7) . ?
C18 H18 0.9798 . ?
C19 H19A 0.9605 . ?
C19 H19B 0.9602 . ?
C19 H19C 0.9597 . ?
C20 H20A 0.9596 . ?
C20 H20B 0.9604 . ?
C20 H20C 0.9607 . ?
C21 C22 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9908 . ?
C22 H22B 0.9888 . ?
C23 C28 1.519(6) . ?
C23 C24 1.523(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.526(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.521(6) . ?
C29 C30 1.527(6) . ?
C29 H29 1.0000 . ?
C30 C31 1.524(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.509(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.520(6) . ?
C35 C36 1.530(6) . ?
C35 H35 1.0000 . ?
C36 C37 1.534(6) . ?
C36 H36A 0.9883 . ?
C36 H36B 0.9906 . ?
C37 C38 1.515(7) . ?
C37 H37A 0.9887 . ?
C37 H37B 0.9887 . ?
C38 C39 1.518(7) . ?
C38 H38A 0.9894 . ?
C38 H38B 0.9880 . ?
C39 C40 1.528(6) . ?
C39 H39A 0.9877 . ?
C39 H39B 0.9906 . ?
C40 H40A 0.9885 . ?
C40 H40B 0.9895 . ?
C41 C42 1.523(6) . ?
C41 C46 1.526(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.534(6) . ?
C42 H42A 0.9893 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(6) . ?
C43 H43A 0.9895 . ?
C43 H43B 0.9915 . ?
C44 C45 1.506(7) . ?
C44 H44A 0.9886 . ?
C44 H44B 0.9887 . ?
C45 C46 1.535(6) . ?
C45 H45A 0.9896 . ?
C45 H45B 0.9882 . ?
C46 H46A 0.9911 . ?
C46 H46B 0.9896 . ?
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 -60.6(3) . . . . ?
C15 Si1 C1 C3 -177.2(3) . . . . ?
C18 Si1 C1 C3 56.8(4) . . . . ?
C14 Si1 C1 Fe1 65.9(2) . . . . ?
C15 Si1 C1 Fe1 -50.6(3) . . . . ?
C18 Si1 C1 Fe1 -176.6(2) . . . . ?
Si1 C1 C3 C8 49.0(5) . . . . ?
Fe1 C1 C3 C8 -73.8(5) . . . . ?
Si1 C1 C3 C4 -127.2(4) . . . . ?
Fe1 C1 C3 C4 110.1(4) . . . . ?
C8 C3 C4 C5 -3.1(7) . . . . ?
C1 C3 C4 C5 173.3(4) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C5 C6 C7 C2 -175.6(5) . . . . ?
C6 C7 C8 C3 -3.9(7) . . . . ?
C2 C7 C8 C3 172.6(5) . . . . ?
C6 C7 C8 C9 -177.5(4) . . . . ?
C2 C7 C8 C9 -1.0(7) . . . . ?
C4 C3 C8 C7 4.8(7) . . . . ?
C1 C3 C8 C7 -171.4(4) . . . . ?
C4 C3 C8 C9 178.5(4) . . . . ?
C1 C3 C8 C9 2.3(7) . . . . ?
C7 C8 C9 C10 -44.5(7) . . . . ?
C3 C8 C9 C10 141.9(5) . . . . ?
C7 C8 C9 C14 137.0(5) . . . . ?
C3 C8 C9 C14 -36.7(6) . . . . ?
C14 C9 C10 C11 -2.5(7) . . . . ?
C8 C9 C10 C11 178.9(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C11 C12 C13 C14 -2.2(8) . . . . ?
C12 C13 C14 C9 0.0(7) . . . . ?
C12 C13 C14 Si1 170.7(4) . . . . ?
C10 C9 C14 C13 2.4(7) . . . . ?
C8 C9 C14 C13 -179.1(4) . . . . ?
C10 C9 C14 Si1 -169.0(4) . . . . ?
C8 C9 C14 Si1 9.6(6) . . . . ?
C1 Si1 C14 C13 -134.6(4) . . . . ?
C15 Si1 C14 C13 -15.1(5) . . . . ?
C18 Si1 C14 C13 105.9(4) . . . . ?
C1 Si1 C14 C9 36.0(4) . . . . ?
C15 Si1 C14 C9 155.6(3) . . . . ?
C18 Si1 C14 C9 -83.5(4) . . . . ?
C1 Si1 C15 C17 -171.8(3) . . . . ?
C14 Si1 C15 C17 79.6(4) . . . . ?
C18 Si1 C15 C17 -43.0(4) . . . . ?
C1 Si1 C15 C16 -44.8(4) . . . . ?
C14 Si1 C15 C16 -153.4(4) . . . . ?
C18 Si1 C15 C16 84.0(4) . . . . ?
C23 P1 C21 C22 162.0(3) . . . . ?
C29 P1 C21 C22 -86.9(4) . . . . ?
Fe1 P1 C21 C22 42.6(3) . . . . ?
P1 C21 C22 P2 -48.5(4) . . . . ?
C35 P2 C22 C21 -102.2(3) . . . . ?
C41 P2 C22 C21 150.7(3) . . . . ?
Fe1 P2 C22 C21 27.4(3) . . . . ?
C21 P1 C23 C28 62.1(4) . . . . ?
C29 P1 C23 C28 -46.6(4) . . . . ?
Fe1 P1 C23 C28 171.5(3) . . . . ?
C21 P1 C23 C24 -167.6(3) . . . . ?
C29 P1 C23 C24 83.7(4) . . . . ?
Fe1 P1 C23 C24 -58.2(4) . . . . ?
C28 C23 C24 C25 -54.7(5) . . . . ?
P1 C23 C24 C25 173.0(3) . . . . ?
C23 C24 C25 C26 55.8(5) . . . . ?
C24 C25 C26 C27 -56.9(5) . . . . ?
C25 C26 C27 C28 57.0(5) . . . . ?
C24 C23 C28 C27 55.1(5) . . . . ?
P1 C23 C28 C27 -173.5(3) . . . . ?
C26 C27 C28 C23 -56.3(5) . . . . ?
C21 P1 C29 C34 -165.3(3) . . . . ?
C23 P1 C29 C34 -59.7(4) . . . . ?
Fe1 P1 C29 C34 78.7(3) . . . . ?
C21 P1 C29 C30 72.4(4) . . . . ?
C23 P1 C29 C30 177.9(3) . . . . ?
Fe1 P1 C29 C30 -43.7(4) . . . . ?
C34 C29 C30 C31 54.0(5) . . . . ?
P1 C29 C30 C31 177.6(3) . . . . ?
C29 C30 C31 C32 -54.7(5) . . . . ?
C30 C31 C32 C33 55.1(5) . . . . ?
C31 C32 C33 C34 -56.8(6) . . . . ?
C30 C29 C34 C33 -54.9(5) . . . . ?
P1 C29 C34 C33 -177.3(3) . . . . ?
C32 C33 C34 C29 57.4(6) . . . . ?
C22 P2 C35 C40 -173.6(3) . . . . ?
C41 P2 C35 C40 -64.9(4) . . . . ?
Fe1 P2 C35 C40 67.6(3) . . . . ?
C22 P2 C35 C36 60.7(4) . . . . ?
C41 P2 C35 C36 169.4(3) . . . . ?
Fe1 P2 C35 C36 -58.2(4) . . . . ?
C40 C35 C36 C37 56.5(5) . . . . ?
P2 C35 C36 C37 -177.5(3) . . . . ?
C35 C36 C37 C38 -55.8(5) . . . . ?
C36 C37 C38 C39 55.3(6) . . . . ?
C37 C38 C39 C40 -55.1(6) . . . . ?
C36 C35 C40 C39 -57.3(5) . . . . ?
P2 C35 C40 C39 175.5(3) . . . . ?
C38 C39 C40 C35 56.4(6) . . . . ?
C22 P2 C41 C42 65.2(4) . . . . ?
C35 P2 C41 C42 -42.3(4) . . . . ?
Fe1 P2 C41 C42 -178.3(3) . . . . ?
C22 P2 C41 C46 -61.0(4) . . . . ?
C35 P2 C41 C46 -168.4(3) . . . . ?
Fe1 P2 C41 C46 55.6(4) . . . . ?
C46 C41 C42 C43 -56.0(5) . . . . ?
P2 C41 C42 C43 177.1(3) . . . . ?
C41 C42 C43 C44 55.0(6) . . . . ?
C42 C43 C44 C45 -55.0(6) . . . . ?
C43 C44 C45 C46 55.9(6) . . . . ?
C42 C41 C46 C45 58.4(5) . . . . ?
P2 C41 C46 C45 -171.9(3) . . . . ?
C44 C45 C46 C41 -58.5(6) . . . . ?
