# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe(C20H25Si)Br(dcpe)
_database_code_depnum_ccdc_archive 'CCDC 2300419'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H73 Br Fe P2 Si'
_chemical_formula_moiety         'C46 H73 Br Fe P2 Si'
_chemical_formula_weight         851.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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
#------------------------------------------------------------------------------
_cell_length_a                   10.3693(7)
_cell_length_b                   22.8549(15)
_cell_length_c                   18.8063(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.720(6)
_cell_angle_gamma                90.0000
_cell_volume                     4441.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9371
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      30.90
_cell_measurement_temperature    128
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816.00
_exptl_absorpt_coefficient_mu    1.371
_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_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      128
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.445
_diffrn_reflns_number            40562
_diffrn_reflns_av_unetI/netI     0.2194
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_theta_max         31.079
_diffrn_reflns_theta_min         1.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12724
_reflns_number_gt                5966
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1204
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12724
_refine_ls_number_parameters     460
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe(C20H25Si)(dcype)
_database_code_depnum_ccdc_archive 'CCDC 2300420'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H73 Fe P2 Si'
_chemical_formula_moiety         'C46 H73 Fe P2 Si'
_chemical_formula_weight         771.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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
#------------------------------------------------------------------------------
_cell_length_a                   12.3907(2)
_cell_length_b                   17.3731(3)
_cell_length_c                   19.8465(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.6727(17)
_cell_angle_gamma                90.0000
_cell_volume                     4243.31(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21866
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      21.69
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676.00
_exptl_absorpt_coefficient_mu    0.000
_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_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41440
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_reflns_number            167094
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_theta_max         21.818
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_full        14.397
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             20732
_reflns_number_gt                14819
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1060
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         20732
_refine_ls_number_parameters     456
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0316P)²+0.8296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


