# 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[Si(TMS)3]2(ITMe)2
_database_code_depnum_ccdc_archive 'CCDC 2258218'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C32 H78 Fe N4 Si8'
_chemical_formula_moiety         'C32 H78 Fe N4 Si8'
_chemical_formula_weight         799.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4550(3)
_cell_length_b                   11.6117(3)
_cell_length_c                   11.8561(3)
_cell_angle_alpha                95.209(2)
_cell_angle_beta                 109.339(3)
_cell_angle_gamma                105.223(2)
_cell_volume                     1162.32(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16528
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.27
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436.00
_exptl_absorpt_coefficient_mu    0.556
_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  0.243
_exptl_absorpt_correction_T_max  0.757

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            19300
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_theta_max         31.103
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6744
_reflns_number_gt                5929
_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          0.0505
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1194
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6744
_refine_ls_number_parameters     218
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0748P)²+0.1103P] 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          0.000
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.85
_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
Fe Fe 0.3463 0.8444
;
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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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)
;

#==============================================================================
# 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 0.500000 0.500000 0.500000 0.01414(9) Uani 1 2 d S . P . .
Si1 Si 0.33740(4) 0.32428(3) 0.32077(3) 0.01576(10) Uani 1 1 d . . . . .
Si2 Si 0.47500(5) 0.24754(4) 0.21330(4) 0.02030(10) Uani 1 1 d . . . . .
Si3 Si 0.17849(5) 0.13730(4) 0.34085(4) 0.02078(11) Uani 1 1 d . . . . .
Si4 Si 0.15066(5) 0.37940(4) 0.16587(3) 0.02010(10) Uani 1 1 d . . . . .
N1 N 0.31575(15) 0.38747(11) 0.64332(11) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.49671(15) 0.30680(11) 0.65394(11) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.5440(2) 0.35322(16) 0.11718(15) 0.0293(3) Uani 1 1 d . . . . .
H1A H 0.625732 0.332029 0.097526 0.035 Uiso 1 1 calc R U . . .
H1B H 0.584202 0.435550 0.161694 0.035 Uiso 1 1 calc R U . . .
H1C H 0.457025 0.345878 0.043393 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3602(2) 0.09863(15) 0.10213(15) 0.0318(4) Uani 1 1 d . . . . .
H2A H 0.325148 0.037339 0.144598 0.038 Uiso 1 1 calc R U . . .
H2B H 0.426574 0.074484 0.064831 0.038 Uiso 1 1 calc R U . . .
H2C H 0.270488 0.108286 0.040394 0.038 Uiso 1 1 calc R U . . .
C3 C 0.65052(19) 0.21297(16) 0.31907(15) 0.0292(3) Uani 1 1 d . . . . .
H3A H 0.703727 0.182816 0.272519 0.035 Uiso 1 1 calc R U . . .
H3B H 0.615651 0.152613 0.362501 0.035 Uiso 1 1 calc R U . . .
H3C H 0.721613 0.285867 0.376086 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0334(2) 0.03752(17) 0.19130(16) 0.0415(5) Uani 1 1 d . . . . .
H4A H 0.078712 0.047403 0.129968 0.050 Uiso 1 1 calc R U . . .
H4B H -0.061322 0.060307 0.167587 0.050 Uiso 1 1 calc R U . . .
H4C H 0.008722 -0.045994 0.200132 0.050 Uiso 1 1 calc R U . . .
C5 C 0.04849(19) 0.15062(16) 0.42789(16) 0.0303(3) Uani 1 1 d . . . . .
H5A H 0.111135 0.175073 0.513429 0.036 Uiso 1 1 calc R U . . .
H5B H -0.029949 0.073334 0.413015 0.036 Uiso 1 1 calc R U . . .
H5C H -0.002334 0.210274 0.401808 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2957(2) 0.03955(15) 0.41750(17) 0.0346(4) Uani 1 1 d . . . . .
H6A H 0.225125 -0.036932 0.417318 0.041 Uiso 1 1 calc R U . . .
H6B H 0.360560 0.079966 0.500018 0.041 Uiso 1 1 calc R U . . .
H6C H 0.361401 0.025626 0.374358 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0062(2) 0.25906(16) 0.02984(15) 0.0358(4) Uani 1 1 d . . . . .
H7A H -0.041486 0.297278 -0.034553 0.043 Uiso 1 1 calc R U . . .
H7B H -0.074111 0.208378 0.052312 0.043 Uiso 1 1 calc R U . . .
H7C H 0.060546 0.210213 0.002444 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2449(2) 0.49878(15) 0.09351(14) 0.0283(3) Uani 1 1 d . . . . .
H8A H 0.175484 0.545490 0.062817 0.034 Uiso 1 1 calc R U . . .
H8B H 0.264575 0.460309 0.027605 0.034 Uiso 1 1 calc R U . . .
H8C H 0.342712 0.551576 0.153115 0.034 Uiso 1 1 calc R U . . .
C9 C 0.02369(19) 0.43857(16) 0.23444(16) 0.0312(4) Uani 1 1 d . . . . .
H9A H -0.042190 0.472919 0.176025 0.037 Uiso 1 1 calc R U . . .
H9B H 0.089773 0.500030 0.305802 0.037 Uiso 1 1 calc R U . . .
H9C H -0.041168 0.372913 0.256409 0.037 Uiso 1 1 calc R U . . .
C10 C 0.43598(17) 0.39206(12) 0.60381(12) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.20449(19) 0.45299(15) 0.59966(15) 0.0269(3) Uani 1 1 d . . . . .
H11A H 0.242628 0.510634 0.555058 0.032 Uiso 1 1 calc R U . . .
H11B H 0.192484 0.495221 0.667673 0.032 Uiso 1 1 calc R U . . .
H11C H 0.104364 0.396669 0.547224 0.032 Uiso 1 1 calc R U . . .
C12 C 0.30400(19) 0.30291(13) 0.71884(13) 0.0248(3) Uani 1 1 d . . . . .
C13 C 0.1815(2) 0.28198(17) 0.77413(17) 0.0362(4) Uani 1 1 d . . . . .
H13A H 0.078895 0.248193 0.710924 0.043 Uiso 1 1 calc R U . . .
H13B H 0.188203 0.357870 0.818502 0.043 Uiso 1 1 calc R U . . .
H13C H 0.198295 0.226363 0.828641 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4178(2) 0.25258(13) 0.72576(13) 0.0257(3) Uani 1 1 d . . . . .
C15 C 0.4644(3) 0.15809(16) 0.79323(17) 0.0387(4) Uani 1 1 d . . . . .
H15A H 0.394555 0.130787 0.835243 0.046 Uiso 1 1 calc R U . . .
H15B H 0.570596 0.192058 0.851193 0.046 Uiso 1 1 calc R U . . .
H15C H 0.458146 0.090512 0.736743 0.046 Uiso 1 1 calc R U . . .
C16 C 0.63081(19) 0.28079(15) 0.63799(15) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.654740 0.320487 0.575957 0.034 Uiso 1 1 calc R U . . .
H16B H 0.606674 0.194512 0.614083 0.034 Uiso 1 1 calc R U . . .
H16C H 0.720195 0.310074 0.713325 0.034 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 C10 1.9563(15) . ?
Fe1 C10 1.9564(15) 2_666 ?
Fe1 Si1 2.5385(4) 2_666 ?
Fe1 Si1 2.5385(4) . ?
Si1 Si4 2.3578(5) . ?
Si1 Si2 2.3687(5) . ?
Si1 Si3 2.3760(6) . ?
Si2 C3 1.8843(16) . ?
Si2 C1 1.8856(18) . ?
Si2 C2 1.8863(16) . ?
Si3 C5 1.8737(17) . ?
Si3 C6 1.8771(17) . ?
Si3 C4 1.8841(17) . ?
Si4 C8 1.8773(18) . ?
Si4 C7 1.8838(16) . ?
Si4 C9 1.8848(16) . ?
N1 C10 1.3565(19) . ?
N1 C12 1.3951(19) . ?
N1 C11 1.444(2) . ?
N2 C10 1.3574(18) . ?
N2 C14 1.396(2) . ?
N2 C16 1.444(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.337(2) . ?
C12 C13 1.488(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.489(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 C10 180.00(8) . 2_666 ?
C10 Fe1 Si1 92.65(4) . 2_666 ?
C10 Fe1 Si1 87.35(4) 2_666 2_666 ?
C10 Fe1 Si1 87.35(4) . . ?
C10 Fe1 Si1 92.65(4) 2_666 . ?
Si1 Fe1 Si1 180.0 2_666 . ?
Si4 Si1 Si2 102.273(19) . . ?
Si4 Si1 Si3 101.10(2) . . ?
Si2 Si1 Si3 99.218(19) . . ?
Si4 Si1 Fe1 111.868(17) . . ?
Si2 Si1 Fe1 116.914(17) . . ?
Si3 Si1 Fe1 122.514(18) . . ?
C3 Si2 C1 108.57(8) . . ?
C3 Si2 C2 102.96(8) . . ?
C1 Si2 C2 103.64(8) . . ?
C3 Si2 Si1 111.82(5) . . ?
C1 Si2 Si1 113.15(5) . . ?
C2 Si2 Si1 115.85(6) . . ?
C5 Si3 C6 105.28(9) . . ?
C5 Si3 C4 102.43(9) . . ?
C6 Si3 C4 104.95(9) . . ?
C5 Si3 Si1 115.65(6) . . ?
C6 Si3 Si1 113.35(6) . . ?
C4 Si3 Si1 113.95(6) . . ?
C8 Si4 C7 102.48(8) . . ?
C8 Si4 C9 109.27(8) . . ?
C7 Si4 C9 104.60(8) . . ?
C8 Si4 Si1 112.64(5) . . ?
C7 Si4 Si1 118.92(6) . . ?
C9 Si4 Si1 108.35(6) . . ?
C10 N1 C12 111.83(13) . . ?
C10 N1 C11 122.72(13) . . ?
C12 N1 C11 125.08(13) . . ?
C10 N2 C14 111.59(13) . . ?
C10 N2 C16 123.28(13) . . ?
C14 N2 C16 125.07(13) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 103.49(12) . . ?
N1 C10 Fe1 126.15(11) . . ?
N2 C10 Fe1 130.36(11) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 N1 106.41(14) . . ?
C14 C12 C13 131.78(16) . . ?
N1 C12 C13 121.81(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 N2 106.65(14) . . ?
C12 C14 C15 131.24(16) . . ?
N2 C14 C15 122.10(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
C12 N1 C10 N2 1.31(15) . . . . ?
C11 N1 C10 N2 -172.11(12) . . . . ?
C12 N1 C10 Fe1 -178.28(10) . . . . ?
C11 N1 C10 Fe1 8.30(19) . . . . ?
C14 N2 C10 N1 -1.48(15) . . . . ?
C16 N2 C10 N1 -178.96(12) . . . . ?
C14 N2 C10 Fe1 178.08(10) . . . . ?
C16 N2 C10 Fe1 0.6(2) . . . . ?
C10 N1 C12 C14 -0.67(16) . . . . ?
C11 N1 C12 C14 172.56(13) . . . . ?
C10 N1 C12 C13 179.64(13) . . . . ?
C11 N1 C12 C13 -7.1(2) . . . . ?
N1 C12 C14 N2 -0.27(16) . . . . ?
C13 C12 C14 N2 179.38(16) . . . . ?
N1 C12 C14 C15 179.36(16) . . . . ?
C13 C12 C14 C15 -1.0(3) . . . . ?
C10 N2 C14 C12 1.13(16) . . . . ?
C16 N2 C14 C12 178.56(13) . . . . ?
C10 N2 C14 C15 -178.54(14) . . . . ?
C16 N2 C14 C15 -1.1(2) . . . . ?

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

#==============================================================================
# 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[Si8Me14](ITMe)2
_database_code_depnum_ccdc_archive 'CCDC 2258219'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-04-22 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H66 Fe N4 Si8'
_chemical_formula_moiety         'C28 H66 Fe N4 Si8'
_chemical_formula_weight         739.39
_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                   10.1857(2)
_cell_length_b                   22.6499(6)
_cell_length_c                   18.6628(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.809(2)
_cell_angle_gamma                90.0000
_cell_volume                     4296.09(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22932
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      31.29
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600.00
_exptl_absorpt_coefficient_mu    0.596
_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  0.674
_exptl_absorpt_correction_T_max  0.942

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            40854
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_theta_max         31.233
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12586
_reflns_number_gt                9949
_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          0.0499
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0772
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12586
_refine_ls_number_parameters     392
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0411P)²+0.6263P] 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         0.41
_refine_diff_density_min         -0.24
_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
Fe Fe 0.3463 0.8444
;
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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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)
;

#==============================================================================
# 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 0.46521(2) 0.69987(2) 0.27085(2) 0.01784(5) Uani 1 1 d . . . . .
Si1 Si 0.56887(4) 0.61794(2) 0.21470(2) 0.01853(8) Uani 1 1 d . . . . .
Si2 Si 0.47266(4) 0.60438(2) 0.09878(2) 0.02292(9) Uani 1 1 d . . . . .
Si3 Si 0.39581(4) 0.69964(2) 0.07205(2) 0.02223(8) Uani 1 1 d . . . . .
Si4 Si 0.50663(4) 0.75492(2) 0.16315(2) 0.01991(8) Uani 1 1 d . . . . .
Si5 Si 0.72831(4) 0.74545(2) 0.13786(2) 0.02574(9) Uani 1 1 d . . . . .
Si6 Si 0.77705(4) 0.65672(2) 0.19830(2) 0.02500(9) Uani 1 1 d . . . . .
Si7 Si 0.60882(4) 0.52321(2) 0.26189(2) 0.02183(8) Uani 1 1 d . . . . .
Si8 Si 0.44436(4) 0.85294(2) 0.13934(2) 0.02448(9) Uani 1 1 d . . . . .
N1 N 0.29839(11) 0.61080(5) 0.34566(6) 0.0218(2) Uani 1 1 d . . . . .
N2 N 0.46484(12) 0.63739(5) 0.41238(6) 0.0241(2) Uani 1 1 d . . . . .
N3 N 0.28108(11) 0.79267(5) 0.31606(6) 0.0220(2) Uani 1 1 d . . . . .
N4 N 0.47482(12) 0.81668(5) 0.35397(6) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.46139(15) 0.48606(6) 0.29676(8) 0.0286(3) Uani 1 1 d . . . . .
H1A H 0.483617 0.446241 0.310399 0.034 Uiso 1 1 calc R U . . .
H1B H 0.390935 0.485680 0.259948 0.034 Uiso 1 1 calc R U . . .
H1C H 0.434142 0.507227 0.337793 0.034 Uiso 1 1 calc R U . . .
C2 C 0.73750(17) 0.52382(7) 0.33905(9) 0.0337(4) Uani 1 1 d . . . . .
H2A H 0.817948 0.539820 0.323272 0.040 Uiso 1 1 calc R U . . .
H2B H 0.752519 0.484227 0.356032 0.040 Uiso 1 1 calc R U . . .
H2C H 0.707673 0.547727 0.377219 0.040 Uiso 1 1 calc R U . . .
C3 C 0.66864(16) 0.47163(7) 0.19214(8) 0.0303(3) Uani 1 1 d . . . . .
H3A H 0.683894 0.433280 0.212942 0.036 Uiso 1 1 calc R U . . .
H3B H 0.749129 0.486551 0.175132 0.036 Uiso 1 1 calc R U . . .
H3C H 0.603429 0.468741 0.152722 0.036 Uiso 1 1 calc R U . . .
C4 C 0.32817(16) 0.55182(7) 0.09720(9) 0.0331(3) Uani 1 1 d . . . . .
H4A H 0.262780 0.567090 0.126997 0.040 Uiso 1 1 calc R U . . .
H4B H 0.357451 0.513952 0.114966 0.040 Uiso 1 1 calc R U . . .
H4C H 0.290939 0.547761 0.048832 0.040 Uiso 1 1 calc R U . . .
C5 C 0.58480(18) 0.57467(7) 0.03131(8) 0.0353(4) Uani 1 1 d . . . . .
H5A H 0.653456 0.602735 0.024403 0.042 Uiso 1 1 calc R U . . .
H5B H 0.535293 0.567940 -0.013528 0.042 Uiso 1 1 calc R U . . .
H5C H 0.622917 0.538172 0.048588 0.042 Uiso 1 1 calc R U . . .
C6 C 0.21228(15) 0.69796(7) 0.08245(9) 0.0308(3) Uani 1 1 d . . . . .
H6A H 0.171363 0.670781 0.048385 0.037 Uiso 1 1 calc R U . . .
H6B H 0.176337 0.736710 0.073991 0.037 Uiso 1 1 calc R U . . .
H6C H 0.196054 0.685539 0.130239 0.037 Uiso 1 1 calc R U . . .
C7 C 0.41492(16) 0.72413(8) -0.02354(8) 0.0338(4) Uani 1 1 d . . . . .
H7A H 0.384549 0.693408 -0.055984 0.041 Uiso 1 1 calc R U . . .
H7B H 0.505936 0.732199 -0.029905 0.041 Uiso 1 1 calc R U . . .
H7C H 0.363969 0.759225 -0.033281 0.041 Uiso 1 1 calc R U . . .
C8 C 0.50752(18) 0.90808(7) 0.20811(10) 0.0386(4) Uani 1 1 d . . . . .
H8A H 0.464782 0.902057 0.251849 0.046 Uiso 1 1 calc R U . . .
H8B H 0.489375 0.947277 0.190574 0.046 Uiso 1 1 calc R U . . .
H8C H 0.600760 0.903142 0.217144 0.046 Uiso 1 1 calc R U . . .
C9 C 0.26097(16) 0.86163(7) 0.13356(10) 0.0354(4) Uani 1 1 d . . . . .
H9A H 0.238530 0.901604 0.120763 0.043 Uiso 1 1 calc R U . . .
H9B H 0.227894 0.852451 0.179232 0.043 Uiso 1 1 calc R U . . .
H9C H 0.222561 0.835299 0.097711 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5041(2) 0.87881(8) 0.05175(10) 0.0478(5) Uani 1 1 d . . . . .
H10A H 0.598235 0.875551 0.053159 0.057 Uiso 1 1 calc R U . . .
H10B H 0.478983 0.919258 0.043842 0.057 Uiso 1 1 calc R U . . .
H10C H 0.465755 0.854866 0.013413 0.057 Uiso 1 1 calc R U . . .
C11 C 0.82995(16) 0.80818(7) 0.17996(10) 0.0379(4) Uani 1 1 d . . . . .
H11A H 0.800076 0.844978 0.159198 0.046 Uiso 1 1 calc R U . . .
H11B H 0.920872 0.802398 0.171210 0.046 Uiso 1 1 calc R U . . .
H11C H 0.820330 0.808915 0.230775 0.046 Uiso 1 1 calc R U . . .
C12 C 0.77221(17) 0.74358(8) 0.04124(9) 0.0393(4) Uani 1 1 d . . . . .
H12A H 0.743583 0.779486 0.017747 0.047 Uiso 1 1 calc R U . . .
H12B H 0.729572 0.710559 0.017315 0.047 Uiso 1 1 calc R U . . .
H12C H 0.865805 0.739747 0.039496 0.047 Uiso 1 1 calc R U . . .
C13 C 0.85638(16) 0.67757(7) 0.28937(9) 0.0355(4) Uani 1 1 d . . . . .
H13A H 0.941322 0.694601 0.283572 0.043 Uiso 1 1 calc R U . . .
H13B H 0.866141 0.642932 0.318893 0.043 Uiso 1 1 calc R U . . .
H13C H 0.801911 0.705738 0.311828 0.043 Uiso 1 1 calc R U . . .
C14 C 0.89868(16) 0.60738(8) 0.15538(10) 0.0381(4) Uani 1 1 d . . . . .
H14A H 0.918097 0.573862 0.185728 0.046 Uiso 1 1 calc R U . . .
H14B H 0.978169 0.628990 0.149055 0.046 Uiso 1 1 calc R U . . .
H14C H 0.861695 0.594188 0.109494 0.046 Uiso 1 1 calc R U . . .
C15 C 0.40622(13) 0.64603(6) 0.34587(7) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.20826(15) 0.60117(7) 0.28337(8) 0.0293(3) Uani 1 1 d . . . . .
H16A H 0.240340 0.621131 0.242653 0.035 Uiso 1 1 calc R U . . .
H16B H 0.123061 0.616376 0.292657 0.035 Uiso 1 1 calc R U . . .
H16C H 0.201655 0.559638 0.273539 0.035 Uiso 1 1 calc R U . . .
C17 C 0.29032(15) 0.58100(6) 0.41087(8) 0.0262(3) Uani 1 1 d . . . . .
C18 C 0.18354(17) 0.53863(7) 0.42319(9) 0.0369(4) Uani 1 1 d . . . . .
H18A H 0.186813 0.506498 0.389806 0.044 Uiso 1 1 calc R U . . .
H18B H 0.100067 0.558219 0.416397 0.044 Uiso 1 1 calc R U . . .
H18C H 0.194488 0.523681 0.471347 0.044 Uiso 1 1 calc R U . . .
C19 C 0.39554(16) 0.59796(6) 0.45269(8) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.4423(2) 0.58045(8) 0.52681(8) 0.0415(4) Uani 1 1 d . . . . .
H20A H 0.380284 0.553639 0.545728 0.050 Uiso 1 1 calc R U . . .
H20B H 0.450247 0.614931 0.556704 0.050 Uiso 1 1 calc R U . . .
H20C H 0.526412 0.561486 0.525871 0.050 Uiso 1 1 calc R U . . .
C21 C 0.58398(16) 0.66789(7) 0.43779(8) 0.0333(4) Uani 1 1 d . . . . .
H21A H 0.561946 0.700428 0.467688 0.040 Uiso 1 1 calc R U . . .
H21B H 0.628252 0.682365 0.397487 0.040 Uiso 1 1 calc R U . . .
H21C H 0.640697 0.641089 0.465025 0.040 Uiso 1 1 calc R U . . .
C22 C 0.40706(13) 0.77386(6) 0.31641(7) 0.0210(3) Uani 1 1 d . . . . .
C23 C 0.17142(15) 0.75836(7) 0.28604(9) 0.0332(4) Uani 1 1 d . . . . .
H23A H 0.102805 0.784423 0.267760 0.040 Uiso 1 1 calc R U . . .
H23B H 0.138778 0.733645 0.322678 0.040 Uiso 1 1 calc R U . . .
H23C H 0.199720 0.734194 0.247725 0.040 Uiso 1 1 calc R U . . .
C24 C 0.14141(17) 0.87638(7) 0.35511(9) 0.0359(4) Uani 1 1 d . . . . .
H24A H 0.154179 0.913496 0.379409 0.043 Uiso 1 1 calc R U . . .
H24B H 0.083053 0.852167 0.380790 0.043 Uiso 1 1 calc R U . . .
H24C H 0.103845 0.883111 0.307265 0.043 Uiso 1 1 calc R U . . .
C25 C 0.26985(15) 0.84604(6) 0.35181(8) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.39181(16) 0.86115(6) 0.37631(8) 0.0290(3) Uani 1 1 d . . . . .
C27 C 0.4423(2) 0.91336(8) 0.41806(10) 0.0462(5) Uani 1 1 d . . . . .
H27A H 0.370052 0.938502 0.428373 0.055 Uiso 1 1 calc R U . . .
H27B H 0.502648 0.934849 0.390492 0.055 Uiso 1 1 calc R U . . .
H27C H 0.486738 0.900390 0.462247 0.055 Uiso 1 1 calc R U . . .
C28 C 0.61643(16) 0.81748(7) 0.36531(10) 0.0359(4) Uani 1 1 d . . . . .
H28A H 0.653487 0.788401 0.335142 0.043 Uiso 1 1 calc R U . . .
H28B H 0.641094 0.808721 0.414707 0.043 Uiso 1 1 calc R U . . .
H28C H 0.648844 0.855855 0.353620 0.043 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 C15 1.9800(13) . ?
Fe1 C22 1.9873(14) . ?
Fe1 Si1 2.4091(4) . ?
Fe1 Si4 2.4259(4) . ?
Si1 Si6 2.3341(5) . ?
Si1 Si2 2.3353(5) . ?
Si1 Si7 2.3446(5) . ?
Si2 C5 1.8800(16) . ?
Si2 C4 1.8916(16) . ?
Si2 Si3 2.3377(5) . ?
Si3 C7 1.8907(15) . ?
Si3 C6 1.8925(16) . ?
Si3 Si4 2.3405(5) . ?
Si4 Si8 2.3434(5) . ?
Si4 Si5 2.3471(6) . ?
Si5 C12 1.8869(17) . ?
Si5 C11 1.8974(17) . ?
Si5 Si6 2.3418(6) . ?
Si6 C14 1.8860(16) . ?
Si6 C13 1.8927(17) . ?
Si7 C1 1.8752(15) . ?
Si7 C3 1.8803(15) . ?
Si7 C2 1.8819(16) . ?
Si8 C8 1.8738(17) . ?
Si8 C9 1.8743(16) . ?
Si8 C10 1.8757(17) . ?
N1 C15 1.3574(17) . ?
N1 C17 1.3988(18) . ?
N1 C16 1.4491(19) . ?
N2 C15 1.3554(18) . ?
N2 C19 1.3900(18) . ?
N2 C21 1.4485(18) . ?
N3 C22 1.3517(17) . ?
N3 C25 1.3889(18) . ?
N3 C23 1.4430(18) . ?
N4 C22 1.3581(18) . ?
N4 C26 1.3965(19) . ?
N4 C28 1.4439(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.339(2) . ?
C17 C18 1.480(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.487(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.483(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.339(2) . ?
C26 C27 1.489(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C15 Fe1 C22 95.96(5) . . ?
C15 Fe1 Si1 89.74(4) . . ?
C22 Fe1 Si1 170.90(4) . . ?
C15 Fe1 Si4 168.55(4) . . ?
C22 Fe1 Si4 89.67(4) . . ?
Si1 Fe1 Si4 85.997(14) . . ?
Si6 Si1 Si2 104.89(2) . . ?
Si6 Si1 Si7 104.90(2) . . ?
Si2 Si1 Si7 106.22(2) . . ?
Si6 Si1 Fe1 101.268(18) . . ?
Si2 Si1 Fe1 109.584(18) . . ?
Si7 Si1 Fe1 127.717(19) . . ?
C5 Si2 C4 105.73(8) . . ?
C5 Si2 Si1 115.56(6) . . ?
C4 Si2 Si1 112.05(5) . . ?
C5 Si2 Si3 113.40(5) . . ?
C4 Si2 Si3 109.17(5) . . ?
Si1 Si2 Si3 100.97(2) . . ?
C7 Si3 C6 105.48(7) . . ?
C7 Si3 Si2 114.72(6) . . ?
C6 Si3 Si2 106.18(5) . . ?
C7 Si3 Si4 116.97(6) . . ?
C6 Si3 Si4 111.61(5) . . ?
Si2 Si3 Si4 101.55(2) . . ?
Si3 Si4 Si8 104.93(2) . . ?
Si3 Si4 Si5 103.24(2) . . ?
Si8 Si4 Si5 107.47(2) . . ?
Si3 Si4 Fe1 102.994(18) . . ?
Si8 Si4 Fe1 125.75(2) . . ?
Si5 Si4 Fe1 110.016(18) . . ?
C12 Si5 C11 104.78(8) . . ?
C12 Si5 Si6 112.64(6) . . ?
C11 Si5 Si6 110.54(6) . . ?
C12 Si5 Si4 119.11(6) . . ?
C11 Si5 Si4 110.73(6) . . ?
Si6 Si5 Si4 99.06(2) . . ?
C14 Si6 C13 106.02(8) . . ?
C14 Si6 Si1 117.45(6) . . ?
C13 Si6 Si1 108.27(6) . . ?
C14 Si6 Si5 115.35(6) . . ?
C13 Si6 Si5 106.42(5) . . ?
Si1 Si6 Si5 102.76(2) . . ?
C1 Si7 C3 105.39(7) . . ?
C1 Si7 C2 105.71(7) . . ?
C3 Si7 C2 107.05(8) . . ?
C1 Si7 Si1 114.71(5) . . ?
C3 Si7 Si1 111.39(5) . . ?
C2 Si7 Si1 112.05(5) . . ?
C8 Si8 C9 105.36(8) . . ?
C8 Si8 C10 105.80(9) . . ?
C9 Si8 C10 107.27(9) . . ?
C8 Si8 Si4 115.17(6) . . ?
C9 Si8 Si4 111.51(5) . . ?
C10 Si8 Si4 111.21(6) . . ?
C15 N1 C17 112.05(12) . . ?
C15 N1 C16 124.07(12) . . ?
C17 N1 C16 123.69(12) . . ?
C15 N2 C19 112.31(12) . . ?
C15 N2 C21 122.65(12) . . ?
C19 N2 C21 125.01(12) . . ?
C22 N3 C25 112.36(12) . . ?
C22 N3 C23 122.83(12) . . ?
C25 N3 C23 124.67(12) . . ?
C22 N4 C26 111.85(12) . . ?
C22 N4 C28 123.58(13) . . ?
C26 N4 C28 124.47(13) . . ?
Si7 C1 H1A 109.5 . . ?
Si7 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si7 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C2 H2A 109.5 . . ?
Si7 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si7 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si7 C3 H3A 109.5 . . ?
Si7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si8 C8 H8A 109.5 . . ?
Si8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si8 C9 H9A 109.5 . . ?
Si8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si8 C10 H10A 109.5 . . ?
Si8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si6 C13 H13A 109.5 . . ?
Si6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si6 C14 H14A 109.5 . . ?
Si6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N1 103.00(11) . . ?
N2 C15 Fe1 126.91(10) . . ?
N1 C15 Fe1 130.05(10) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 N1 106.12(12) . . ?
C19 C17 C18 131.55(14) . . ?
N1 C17 C18 122.30(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 N2 106.52(12) . . ?
C17 C19 C20 131.30(14) . . ?
N2 C19 C20 122.16(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 103.12(12) . . ?
N3 C22 Fe1 125.00(10) . . ?
N4 C22 Fe1 131.87(10) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 106.40(13) . . ?
C26 C25 C24 131.93(14) . . ?
N3 C25 C24 121.62(14) . . ?
C25 C26 N4 106.26(12) . . ?
C25 C26 C27 131.45(15) . . ?
N4 C26 C27 122.29(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C19 N2 C15 N1 -0.11(15) . . . . ?
C21 N2 C15 N1 -178.29(13) . . . . ?
C19 N2 C15 Fe1 177.95(10) . . . . ?
C21 N2 C15 Fe1 -0.2(2) . . . . ?
C17 N1 C15 N2 0.11(15) . . . . ?
C16 N1 C15 N2 -174.94(12) . . . . ?
C17 N1 C15 Fe1 -177.86(10) . . . . ?
C16 N1 C15 Fe1 7.1(2) . . . . ?
C15 N1 C17 C19 -0.07(16) . . . . ?
C16 N1 C17 C19 174.99(13) . . . . ?
C15 N1 C17 C18 -178.21(13) . . . . ?
C16 N1 C17 C18 -3.1(2) . . . . ?
N1 C17 C19 N2 0.00(16) . . . . ?
C18 C17 C19 N2 177.90(15) . . . . ?
N1 C17 C19 C20 -178.33(16) . . . . ?
C18 C17 C19 C20 -0.4(3) . . . . ?
C15 N2 C19 C17 0.07(17) . . . . ?
C21 N2 C19 C17 178.20(14) . . . . ?
C15 N2 C19 C20 178.59(14) . . . . ?
C21 N2 C19 C20 -3.3(2) . . . . ?
C25 N3 C22 N4 0.51(15) . . . . ?
C23 N3 C22 N4 -175.40(13) . . . . ?
C25 N3 C22 Fe1 -179.71(9) . . . . ?
C23 N3 C22 Fe1 4.38(19) . . . . ?
C26 N4 C22 N3 -0.06(16) . . . . ?
C28 N4 C22 N3 -176.53(13) . . . . ?
C26 N4 C22 Fe1 -179.81(11) . . . . ?
C28 N4 C22 Fe1 3.7(2) . . . . ?
C22 N3 C25 C26 -0.78(16) . . . . ?
C23 N3 C25 C26 175.04(14) . . . . ?
C22 N3 C25 C24 177.02(13) . . . . ?
C23 N3 C25 C24 -7.2(2) . . . . ?
N3 C25 C26 N4 0.69(16) . . . . ?
C24 C25 C26 N4 -176.79(15) . . . . ?
N3 C25 C26 C27 179.77(17) . . . . ?
C24 C25 C26 C27 2.3(3) . . . . ?
C22 N4 C26 C25 -0.42(17) . . . . ?
C28 N4 C26 C25 176.02(14) . . . . ?
C22 N4 C26 C27 -179.60(14) . . . . ?
C28 N4 C26 C27 -3.2(2) . . . . ?

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

#==============================================================================
# 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_(Si)2Fe(CAAC)
_database_code_depnum_ccdc_archive 'CCDC 2258220'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C35 H65 Fe Si8'
_chemical_formula_moiety         'C35 H65 Fe Si8'
_chemical_formula_weight         766.43
_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                   9.4785(7)
_cell_length_b                   23.6413(17)
_cell_length_c                   21.2483(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.331(7)
_cell_angle_gamma                90.0000
_cell_volume                     4651.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25009
_cell_measurement_theta_min      0.76
_cell_measurement_theta_max      15.57
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41220
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            68058
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_theta_max         15.525
_diffrn_reflns_theta_min         0.999
_diffrn_reflns_theta_full        14.319
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10527
_reflns_number_gt                9339
_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          0.0366
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0833
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10527
_refine_ls_number_parameters     444
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0500P)²+1.4709P] 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         -0.28
_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)
;
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 0.56152(2) 0.73348(2) 0.35505(2) 0.01774(6) Uani 1 1 d . . . . .
Si1 Si 0.64413(4) 0.72167(2) 0.25224(2) 0.01757(8) Uani 1 1 d . . . . .
Si2 Si 0.84637(4) 0.78172(2) 0.27045(2) 0.01950(9) Uani 1 1 d . . . . .
Si3 Si 0.81791(4) 0.84418(2) 0.35239(2) 0.02169(9) Uani 1 1 d . . . . .
Si4 Si 0.57206(4) 0.83957(2) 0.35279(2) 0.02023(9) Uani 1 1 d . . . . .
Si5 Si 0.45871(4) 0.86166(2) 0.24673(2) 0.01982(9) Uani 1 1 d . . . . .
Si6 Si 0.46237(4) 0.77704(2) 0.18948(2) 0.01854(9) Uani 1 1 d . . . . .
Si7 Si 0.69629(5) 0.64724(2) 0.18843(2) 0.02440(9) Uani 1 1 d . . . . .
Si8 Si 0.52483(6) 0.91335(2) 0.41910(2) 0.02927(10) Uani 1 1 d . . . . .
C1 C 0.50990(15) 0.68816(6) 0.43007(7) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.51506(13) 0.63434(5) 0.44403(5) 0.0089(2) Uani 1 1 d . . . . .
C3 C 0.46848(16) 0.61751(6) 0.50614(7) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.3939(6) 0.67243(16) 0.5209(2) 0.0341(9) Uani 0.5 1 d . . P . .
C5 C 0.4684(4) 0.67556(15) 0.53834(16) 0.0200(7) Uani 0.5 1 d . . P . .
C6 C 0.45371(19) 0.71954(6) 0.48206(7) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.56171(15) 0.59070(6) 0.40484(6) 0.0162(3) Uani 1 1 d . . . . .
C8 C 0.45841(15) 0.56383(6) 0.35741(7) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.50450(16) 0.51841(6) 0.32508(7) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.436559 0.499112 0.292892 0.026 Uiso 1 1 calc R U . . .
C10 C 0.64609(17) 0.50095(6) 0.33876(7) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.674262 0.468946 0.317352 0.028 Uiso 1 1 calc R U . . .
C11 C 0.74778(16) 0.52997(6) 0.38375(7) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.845933 0.518332 0.391831 0.026 Uiso 1 1 calc R U . . .
C12 C 0.70860(15) 0.57588(6) 0.41731(7) 0.0176(3) Uani 1 1 d . . . . .
C13 C 0.30373(15) 0.58388(6) 0.33656(7) 0.0204(3) Uani 1 1 d . . . . .
H13 H 0.285614 0.613084 0.367949 0.024 Uiso 1 1 calc R U . . .
C14 C 0.28318(18) 0.61154(7) 0.27008(8) 0.0283(3) Uani 1 1 d . . . . .
H14A H 0.293697 0.582881 0.238070 0.034 Uiso 1 1 calc R U . . .
H14B H 0.356113 0.641107 0.271140 0.034 Uiso 1 1 calc R U . . .
H14C H 0.186580 0.628331 0.258462 0.034 Uiso 1 1 calc R U . . .
C15 C 0.19408(17) 0.53632(7) 0.33458(8) 0.0268(3) Uani 1 1 d . . . . .
H15A H 0.204083 0.509078 0.301047 0.032 Uiso 1 1 calc R U . . .
H15B H 0.096255 0.552135 0.324970 0.032 Uiso 1 1 calc R U . . .
H15C H 0.211475 0.517204 0.376452 0.032 Uiso 1 1 calc R U . . .
C16 C 0.82489(15) 0.60992(6) 0.46119(7) 0.0195(3) Uani 1 1 d . . . . .
H16 H 0.776800 0.636071 0.487088 0.023 Uiso 1 1 calc R U . . .
C17 C 0.90637(16) 0.64579(7) 0.42084(8) 0.0246(3) Uani 1 1 d . . . . .
H17A H 0.975799 0.670154 0.449291 0.030 Uiso 1 1 calc R U . . .
H17B H 0.837640 0.669277 0.390891 0.030 Uiso 1 1 calc R U . . .
H17C H 0.957928 0.620963 0.396438 0.030 Uiso 1 1 calc R U . . .
C18 C 0.93129(17) 0.57310(7) 0.50791(8) 0.0260(3) Uani 1 1 d . . . . .
H18A H 0.986320 0.549598 0.483688 0.031 Uiso 1 1 calc R U . . .
H18B H 0.878094 0.548743 0.532091 0.031 Uiso 1 1 calc R U . . .
H18C H 0.997738 0.597336 0.537940 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3281(7) 0.5882(2) 0.4917(3) 0.0260(11) Uani 0.5 1 d . . P . .
C20 C 0.5852(6) 0.5786(2) 0.5476(3) 0.0258(10) Uani 0.5 1 d . . P . .
C21 C 0.3544(7) 0.5679(2) 0.4932(3) 0.0313(12) Uani 0.5 1 d . . P . .
C22 C 0.5941(7) 0.6007(2) 0.5568(3) 0.0310(11) Uani 0.5 1 d . . P . .
C23 C 0.31269(18) 0.74814(9) 0.45149(10) 0.0376(4) Uani 1 1 d . . . . .
H23A H 0.243875 0.719732 0.429821 0.045 Uiso 1 1 calc R U . . .
H23B H 0.329992 0.776133 0.419965 0.045 Uiso 1 1 calc R U . . .
H23C H 0.272980 0.767070 0.484915 0.045 Uiso 1 1 calc R U . . .
C24 C 0.56227(19) 0.76361(8) 0.51348(8) 0.0338(4) Uani 1 1 d . . . . .
H24A H 0.575755 0.791573 0.481221 0.041 Uiso 1 1 calc R U . . .
H24B H 0.654723 0.745215 0.531497 0.041 Uiso 1 1 calc R U . . .
H24C H 0.526541 0.782553 0.548030 0.041 Uiso 1 1 calc R U . . .
C25 C 0.87221(17) 0.82154(8) 0.19661(8) 0.0278(3) Uani 1 1 d . . . . .
H25A H 0.781304 0.839859 0.176012 0.033 Uiso 1 1 calc R U . . .
H25B H 0.901423 0.795076 0.166252 0.033 Uiso 1 1 calc R U . . .
H25C H 0.947294 0.850331 0.209265 0.033 Uiso 1 1 calc R U . . .
C26 C 1.01877(16) 0.74044(7) 0.29803(8) 0.0272(3) Uani 1 1 d . . . . .
H26A H 1.011819 0.717669 0.335795 0.033 Uiso 1 1 calc R U . . .
H26B H 1.100221 0.766705 0.309407 0.033 Uiso 1 1 calc R U . . .
H26C H 1.033850 0.715485 0.263232 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8931(2) 0.91671(8) 0.34144(10) 0.0355(4) Uani 1 1 d . . . . .
H27A H 0.991961 0.913002 0.334898 0.043 Uiso 1 1 calc R U . . .
H27B H 0.893616 0.939621 0.379920 0.043 Uiso 1 1 calc R U . . .
H27C H 0.832755 0.935114 0.303810 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9265(2) 0.81612(8) 0.43132(8) 0.0341(4) Uani 1 1 d . . . . .
H28A H 0.913774 0.841066 0.466521 0.041 Uiso 1 1 calc R U . . .
H28B H 1.028927 0.814777 0.429547 0.041 Uiso 1 1 calc R U . . .
H28C H 0.893120 0.777969 0.438805 0.041 Uiso 1 1 calc R U . . .
C29 C 0.26588(17) 0.88367(7) 0.24408(9) 0.0295(3) Uani 1 1 d . . . . .
H29A H 0.215760 0.889601 0.199220 0.035 Uiso 1 1 calc R U . . .
H29B H 0.265201 0.918906 0.268312 0.035 Uiso 1 1 calc R U . . .
H29C H 0.216682 0.853937 0.263321 0.035 Uiso 1 1 calc R U . . .
C30 C 0.54588(17) 0.92039(7) 0.20827(8) 0.0263(3) Uani 1 1 d . . . . .
H30A H 0.487658 0.928323 0.165234 0.032 Uiso 1 1 calc R U . . .
H30B H 0.643143 0.908792 0.204724 0.032 Uiso 1 1 calc R U . . .
H30C H 0.552067 0.954518 0.234893 0.032 Uiso 1 1 calc R U . . .
C31 C 0.28011(16) 0.74308(7) 0.18407(8) 0.0249(3) Uani 1 1 d . . . . .
H31A H 0.204576 0.768199 0.160680 0.030 Uiso 1 1 calc R U . . .
H31B H 0.264300 0.736425 0.227569 0.030 Uiso 1 1 calc R U . . .
H31C H 0.276744 0.706960 0.161165 0.030 Uiso 1 1 calc R U . . .
C32 C 0.47909(18) 0.78858(7) 0.10331(7) 0.0275(3) Uani 1 1 d . . . . .
H32A H 0.401083 0.813441 0.081519 0.033 Uiso 1 1 calc R U . . .
H32B H 0.472345 0.752131 0.080902 0.033 Uiso 1 1 calc R U . . .
H32C H 0.572518 0.806151 0.102866 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7843(3) 0.67453(9) 0.12313(9) 0.0438(5) Uani 1 1 d . . . . .
H33A H 0.801609 0.643009 0.095808 0.053 Uiso 1 1 calc R U . . .
H33B H 0.876373 0.692540 0.142601 0.053 Uiso 1 1 calc R U . . .
H33C H 0.720672 0.702289 0.096934 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5335(2) 0.60616(11) 0.14874(12) 0.0543(6) Uani 1 1 d . . . . .
H34A H 0.491333 0.587663 0.181698 0.065 Uiso 1 1 calc R U . . .
H34B H 0.561237 0.577436 0.120424 0.065 Uiso 1 1 calc R U . . .
H34C H 0.462241 0.631816 0.123263 0.065 Uiso 1 1 calc R U . . .
C35 C 0.8281(2) 0.59714(8) 0.23728(9) 0.0365(4) Uani 1 1 d . . . . .
H35A H 0.854332 0.567958 0.209066 0.044 Uiso 1 1 calc R U . . .
H35B H 0.784273 0.579285 0.270079 0.044 Uiso 1 1 calc R U . . .
H35C H 0.914955 0.617872 0.258320 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3438(2) 0.90777(8) 0.44062(11) 0.0416(4) Uani 1 1 d . . . . .
H36A H 0.323194 0.942838 0.461546 0.050 Uiso 1 1 calc R U . . .
H36B H 0.344090 0.875906 0.470144 0.050 Uiso 1 1 calc R U . . .
H36C H 0.269461 0.901649 0.401437 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6652(3) 0.91787(9) 0.49581(10) 0.0452(5) Uani 1 1 d . . . . .
H37A H 0.665902 0.882614 0.520122 0.054 Uiso 1 1 calc R U . . .
H37B H 0.642895 0.949619 0.521693 0.054 Uiso 1 1 calc R U . . .
H37C H 0.760340 0.923751 0.485715 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5309(3) 0.98250(8) 0.37645(11) 0.0459(5) Uani 1 1 d . . . . .
H38A H 0.623196 0.985870 0.362983 0.055 Uiso 1 1 calc R U . . .
H38B H 0.521252 1.013684 0.405627 0.055 Uiso 1 1 calc R U . . .
H38C H 0.451448 0.984068 0.338468 0.055 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (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
Fe1 C1 2.0643(14) . ?
Fe1 Si1 2.4889(5) . ?
Fe1 Si4 2.5109(5) . ?
Si1 Si7 2.3378(6) . ?
Si1 Si6 2.3406(6) . ?
Si1 Si2 2.3501(6) . ?
Si2 C26 1.8861(16) . ?
Si2 C25 1.8901(16) . ?
Si2 Si3 2.3420(6) . ?
Si3 C27 1.8903(18) . ?
Si3 C28 1.8909(17) . ?
Si3 Si4 2.3347(6) . ?
Si4 Si5 2.3391(6) . ?
Si4 Si8 2.3448(6) . ?
Si5 C30 1.8886(16) . ?
Si5 C29 1.8896(16) . ?
Si5 Si6 2.3454(6) . ?
Si6 C31 1.8861(16) . ?
Si6 C32 1.8910(16) . ?
Si7 C34 1.866(2) . ?
Si7 C35 1.8676(18) . ?
Si7 C33 1.8789(19) . ?
Si8 C36 1.872(2) . ?
Si8 C37 1.874(2) . ?
Si8 C38 1.876(2) . ?
C1 C2 1.3051(18) . ?
C1 C6 1.5185(19) . ?
C2 C7 1.4527(17) . ?
C2 C3 1.5309(17) . ?
C3 C19 1.474(7) . ?
C3 C22 1.479(6) . ?
C3 C5 1.534(4) . ?
C3 C4 1.543(4) . ?
C3 C20 1.559(6) . ?
C3 C21 1.579(7) . ?
C4 C5 0.728(5) . ?
C4 C6 1.563(4) . ?
C5 C6 1.568(4) . ?
C6 C23 1.515(2) . ?
C6 C24 1.515(2) . ?
C7 C8 1.3987(19) . ?
C7 C12 1.4050(19) . ?
C8 C9 1.394(2) . ?
C8 C13 1.5143(19) . ?
C9 C10 1.375(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C16 1.514(2) . ?
C13 C15 1.525(2) . ?
C13 C14 1.531(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.527(2) . ?
C16 C17 1.528(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 0.539(5) . ?
C20 C22 0.559(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 Si1 142.23(4) . . ?
C1 Fe1 Si4 123.38(4) . . ?
Si1 Fe1 Si4 94.243(14) . . ?
Si7 Si1 Si6 108.16(2) . . ?
Si7 Si1 Si2 106.51(2) . . ?
Si6 Si1 Si2 103.37(2) . . ?
Si7 Si1 Fe1 137.62(2) . . ?
Si6 Si1 Fe1 96.085(18) . . ?
Si2 Si1 Fe1 100.726(19) . . ?
C26 Si2 C25 104.98(7) . . ?
C26 Si2 Si3 108.96(6) . . ?
C25 Si2 Si3 111.04(6) . . ?
C26 Si2 Si1 111.14(6) . . ?
C25 Si2 Si1 114.20(6) . . ?
Si3 Si2 Si1 106.50(2) . . ?
C27 Si3 C28 106.22(9) . . ?
C27 Si3 Si4 116.47(6) . . ?
C28 Si3 Si4 109.58(7) . . ?
C27 Si3 Si2 111.97(7) . . ?
C28 Si3 Si2 108.11(6) . . ?
Si4 Si3 Si2 104.28(2) . . ?
Si3 Si4 Si5 103.86(2) . . ?
Si3 Si4 Si8 106.63(2) . . ?
Si5 Si4 Si8 107.79(2) . . ?
Si3 Si4 Fe1 95.196(18) . . ?
Si5 Si4 Fe1 103.267(19) . . ?
Si8 Si4 Fe1 135.90(2) . . ?
C30 Si5 C29 107.12(7) . . ?
C30 Si5 Si4 115.32(6) . . ?
C29 Si5 Si4 109.43(6) . . ?
C30 Si5 Si6 110.26(6) . . ?
C29 Si5 Si6 109.93(6) . . ?
Si4 Si5 Si6 104.75(2) . . ?
C31 Si6 C32 105.52(7) . . ?
C31 Si6 Si1 110.48(5) . . ?
C32 Si6 Si1 115.38(6) . . ?
C31 Si6 Si5 106.25(6) . . ?
C32 Si6 Si5 113.12(6) . . ?
Si1 Si6 Si5 105.79(2) . . ?
C34 Si7 C35 108.17(11) . . ?
C34 Si7 C33 107.45(11) . . ?
C35 Si7 C33 106.17(9) . . ?
C34 Si7 Si1 113.38(7) . . ?
C35 Si7 Si1 110.75(6) . . ?
C33 Si7 Si1 110.60(7) . . ?
C36 Si8 C37 108.01(10) . . ?
C36 Si8 C38 107.68(10) . . ?
C37 Si8 C38 106.32(11) . . ?
C36 Si8 Si4 113.38(7) . . ?
C37 Si8 Si4 111.95(7) . . ?
C38 Si8 Si4 109.18(7) . . ?
C2 C1 C6 108.23(12) . . ?
C2 C1 Fe1 132.69(10) . . ?
C6 C1 Fe1 119.08(10) . . ?
C1 C2 C7 124.28(12) . . ?
C1 C2 C3 116.47(11) . . ?
C7 C2 C3 119.25(11) . . ?
C19 C3 C22 125.2(3) . . ?
C19 C3 C2 110.9(3) . . ?
C22 C3 C2 111.2(3) . . ?
C19 C3 C5 115.3(3) . . ?
C22 C3 C5 89.6(3) . . ?
C2 C3 C5 100.35(16) . . ?
C19 C3 C4 90.3(3) . . ?
C22 C3 C4 114.3(3) . . ?
C2 C3 C4 100.72(16) . . ?
C5 C3 C4 27.36(18) . . ?
C19 C3 C20 109.9(3) . . ?
C22 C3 C20 20.97(19) . . ?
C2 C3 C20 109.9(2) . . ?
C5 C3 C20 110.1(3) . . ?
C4 C3 C20 133.1(3) . . ?
C19 C3 C21 19.9(2) . . ?
C22 C3 C21 110.0(3) . . ?
C2 C3 C21 110.8(3) . . ?
C5 C3 C21 132.6(3) . . ?
C4 C3 C21 109.5(3) . . ?
C20 C3 C21 92.1(3) . . ?
C5 C4 C3 75.6(5) . . ?
C5 C4 C6 76.9(5) . . ?
C3 C4 C6 105.0(2) . . ?
C4 C5 C3 77.0(5) . . ?
C4 C5 C6 76.2(4) . . ?
C3 C5 C6 105.2(2) . . ?
C23 C6 C24 109.63(14) . . ?
C23 C6 C1 108.70(13) . . ?
C24 C6 C1 110.23(13) . . ?
C23 C6 C4 99.1(2) . . ?
C24 C6 C4 123.1(2) . . ?
C1 C6 C4 105.03(17) . . ?
C23 C6 C5 123.3(2) . . ?
C24 C6 C5 100.29(18) . . ?
C1 C6 C5 104.06(16) . . ?
C4 C6 C5 26.87(18) . . ?
C8 C7 C12 122.38(12) . . ?
C8 C7 C2 118.92(12) . . ?
C12 C7 C2 118.67(12) . . ?
C9 C8 C7 117.39(13) . . ?
C9 C8 C13 118.85(13) . . ?
C7 C8 C13 123.62(12) . . ?
C10 C9 C8 121.44(14) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.07(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.14(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.39(13) . . ?
C11 C12 C16 119.41(13) . . ?
C7 C12 C16 123.04(12) . . ?
C8 C13 C15 112.88(12) . . ?
C8 C13 C14 109.15(12) . . ?
C15 C13 C14 109.74(13) . . ?
C8 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 112.96(12) . . ?
C12 C16 C17 109.77(12) . . ?
C18 C16 C17 109.78(12) . . ?
C12 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C3 91.2(14) . . ?
C22 C20 C3 71.3(11) . . ?
C19 C21 C3 68.9(13) . . ?
C20 C22 C3 87.7(11) . . ?
C6 C23 H23A 109.5 . . ?
C6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7 C34 H34A 109.5 . . ?
Si7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
C6 C1 C2 C7 179.15(13) . . . . ?
Fe1 C1 C2 C7 -0.8(2) . . . . ?
C6 C1 C2 C3 -0.96(17) . . . . ?
Fe1 C1 C2 C3 179.04(10) . . . . ?
C1 C2 C3 C19 108.4(2) . . . . ?
C7 C2 C3 C19 -71.7(3) . . . . ?
C1 C2 C3 C22 -107.6(3) . . . . ?
C7 C2 C3 C22 72.3(3) . . . . ?
C1 C2 C3 C5 -13.9(2) . . . . ?
C7 C2 C3 C5 165.96(18) . . . . ?
C1 C2 C3 C4 13.9(3) . . . . ?
C7 C2 C3 C4 -166.2(2) . . . . ?
C1 C2 C3 C20 -129.9(2) . . . . ?
C7 C2 C3 C20 50.0(3) . . . . ?
C1 C2 C3 C21 129.7(3) . . . . ?
C7 C2 C3 C21 -50.4(3) . . . . ?
C19 C3 C4 C5 156.8(5) . . . . ?
C22 C3 C4 C5 27.4(5) . . . . ?
C2 C3 C4 C5 -91.8(5) . . . . ?
C20 C3 C4 C5 38.7(6) . . . . ?
C21 C3 C4 C5 151.3(5) . . . . ?
C19 C3 C4 C6 -131.2(4) . . . . ?
C22 C3 C4 C6 99.4(4) . . . . ?
C2 C3 C4 C6 -19.9(3) . . . . ?
C5 C3 C4 C6 72.0(5) . . . . ?
C20 C3 C4 C6 110.7(4) . . . . ?
C21 C3 C4 C6 -136.7(4) . . . . ?
C6 C4 C5 C3 -109.46(15) . . . . ?
C3 C4 C5 C6 109.46(15) . . . . ?
C19 C3 C5 C4 -25.8(6) . . . . ?
C22 C3 C5 C4 -155.2(5) . . . . ?
C2 C3 C5 C4 93.3(4) . . . . ?
C20 C3 C5 C4 -150.9(5) . . . . ?
C21 C3 C5 C4 -37.9(6) . . . . ?
C19 C3 C5 C6 -97.4(3) . . . . ?
C22 C3 C5 C6 133.3(3) . . . . ?
C2 C3 C5 C6 21.8(2) . . . . ?
C4 C3 C5 C6 -71.6(4) . . . . ?
C20 C3 C5 C6 137.6(3) . . . . ?
C21 C3 C5 C6 -109.4(4) . . . . ?
C2 C1 C6 C23 -117.77(15) . . . . ?
Fe1 C1 C6 C23 62.24(16) . . . . ?
C2 C1 C6 C24 122.06(14) . . . . ?
Fe1 C1 C6 C24 -57.94(16) . . . . ?
C2 C1 C6 C4 -12.5(3) . . . . ?
Fe1 C1 C6 C4 167.5(2) . . . . ?
C2 C1 C6 C5 15.3(2) . . . . ?
Fe1 C1 C6 C5 -164.71(17) . . . . ?
C5 C4 C6 C23 -156.2(4) . . . . ?
C3 C4 C6 C23 132.8(3) . . . . ?
C5 C4 C6 C24 -35.5(5) . . . . ?
C3 C4 C6 C24 -106.5(3) . . . . ?
C5 C4 C6 C1 91.5(5) . . . . ?
C3 C4 C6 C1 20.5(4) . . . . ?
C3 C4 C6 C5 -71.0(5) . . . . ?
C4 C5 C6 C23 28.5(5) . . . . ?
C3 C5 C6 C23 100.6(2) . . . . ?
C4 C5 C6 C24 150.4(4) . . . . ?
C3 C5 C6 C24 -137.5(2) . . . . ?
C4 C5 C6 C1 -95.6(5) . . . . ?
C3 C5 C6 C1 -23.4(3) . . . . ?
C3 C5 C6 C4 72.1(4) . . . . ?
C1 C2 C7 C8 -91.59(17) . . . . ?
C3 C2 C7 C8 88.52(15) . . . . ?
C1 C2 C7 C12 90.27(17) . . . . ?
C3 C2 C7 C12 -89.61(15) . . . . ?
C12 C7 C8 C9 4.3(2) . . . . ?
C2 C7 C8 C9 -173.78(12) . . . . ?
C12 C7 C8 C13 -171.38(13) . . . . ?
C2 C7 C8 C13 10.6(2) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C13 C8 C9 C10 175.30(14) . . . . ?
C8 C9 C10 C11 -2.5(2) . . . . ?
C9 C10 C11 C12 2.1(2) . . . . ?
C10 C11 C12 C7 1.4(2) . . . . ?
C10 C11 C12 C16 -174.07(13) . . . . ?
C8 C7 C12 C11 -4.7(2) . . . . ?
C2 C7 C12 C11 173.36(12) . . . . ?
C8 C7 C12 C16 170.64(13) . . . . ?
C2 C7 C12 C16 -11.29(19) . . . . ?
C9 C8 C13 C15 53.01(18) . . . . ?
C7 C8 C13 C15 -131.39(15) . . . . ?
C9 C8 C13 C14 -69.30(17) . . . . ?
C7 C8 C13 C14 106.30(16) . . . . ?
C11 C12 C16 C18 -50.11(18) . . . . ?
C7 C12 C16 C18 134.63(14) . . . . ?
C11 C12 C16 C17 72.77(16) . . . . ?
C7 C12 C16 C17 -102.49(15) . . . . ?
C22 C3 C19 C21 -44.3(15) . . . . ?
C2 C3 C19 C21 93.7(13) . . . . ?
C5 C3 C19 C21 -153.2(13) . . . . ?
C4 C3 C19 C21 -164.7(13) . . . . ?
C20 C3 C19 C21 -28.0(14) . . . . ?
C19 C3 C20 C22 -140.2(11) . . . . ?
C2 C3 C20 C22 97.5(11) . . . . ?
C5 C3 C20 C22 -12.1(12) . . . . ?
C4 C3 C20 C22 -30.0(13) . . . . ?
C21 C3 C20 C22 -149.4(12) . . . . ?
C22 C3 C21 C19 142.6(13) . . . . ?
C2 C3 C21 C19 -94.0(13) . . . . ?
C5 C3 C21 C19 33.7(15) . . . . ?
C4 C3 C21 C19 16.2(14) . . . . ?
C20 C3 C21 C19 153.8(13) . . . . ?
C19 C3 C22 C20 47.4(13) . . . . ?
C2 C3 C22 C20 -90.4(11) . . . . ?
C5 C3 C22 C20 168.6(11) . . . . ?
C4 C3 C22 C20 156.4(11) . . . . ?
C21 C3 C22 C20 32.7(12) . . . . ?


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





#==============================================================================
#     End of CIF
#==============================================================================
