# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_240718_xh_10_61_0m
_database_code_depnum_ccdc_archive 'CCDC 2380481'
loop_
_audit_author_name
_audit_author_address
'Heng Xu'
;Hang Zhou Normal University
China
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_audit_creation_date             2024-07-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 Cl Fe Si'
_chemical_formula_sum            'C33 H31 Cl Fe Si'
_chemical_formula_weight         546.97
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7294(4)
_cell_length_b                   9.1256(4)
_cell_length_c                   38.7823(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2735.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      56.967
_cell_measurement_theta_min      4.330
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.7356
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0972 after correction.
The Ratio of minimum to maximum transmission is 0.8562.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            54369
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.210
_diffrn_reflns_theta_min         3.967
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5019
_reflns_number_total             5609
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.990(5)
 0.010(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 Si1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C29(H29)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34780(5) 1.10983(4) 0.67646(2) 0.03304(12) Uani 1 1 d . . . . .
Cl1 Cl -0.04585(12) 0.44459(11) 0.74194(2) 0.0668(3) Uani 1 1 d . . . . .
Si1 Si 0.53307(9) 0.61958(7) 0.60694(2) 0.03223(17) Uani 1 1 d . . . . .
H1 H 0.604062 0.578878 0.626255 0.039 Uiso 1 1 calc R U . . .
C1 C 0.6087(4) 1.1457(4) 0.67978(9) 0.0550(8) Uani 1 1 d . . . . .
H1A H 0.684321 1.166597 0.661115 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5188(5) 1.2494(4) 0.69963(9) 0.0603(9) Uani 1 1 d . . . . .
H2 H 0.523350 1.352758 0.696792 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4199(5) 1.1731(4) 0.72466(9) 0.0573(9) Uani 1 1 d . . . . .
H3 H 0.345894 1.215744 0.741453 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4520(4) 1.0212(4) 0.71996(8) 0.0494(8) Uani 1 1 d . . . . .
H4 H 0.403476 0.944181 0.733296 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5667(4) 1.0041(3) 0.69250(8) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.609317 0.913639 0.683828 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2462(4) 0.9914(3) 0.63659(6) 0.0320(6) Uani 1 1 d . . . . .
C7 C 0.2694(4) 1.1423(3) 0.62675(6) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.339418 1.176614 0.608311 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1700(4) 1.2305(3) 0.64922(7) 0.0402(7) Uani 1 1 d . . . . .
H8 H 0.161479 1.334332 0.648385 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0856(4) 1.1382(3) 0.67312(7) 0.0378(6) Uani 1 1 d . . . . .
H9 H 0.010830 1.169214 0.691139 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1320(4) 0.9905(3) 0.66557(6) 0.0341(6) Uani 1 1 d . . . . .
H10 H 0.093699 0.906110 0.677700 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3461(3) 0.8748(2) 0.62002(6) 0.0319(5) Uani 1 1 d . . . . .
H11 H 0.413635 0.905231 0.600846 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3573(4) 0.7314(3) 0.62765(6) 0.0321(5) Uani 1 1 d . . . . .
C13 C 0.2551(4) 0.6631(3) 0.65610(6) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.3320(4) 0.6288(3) 0.68751(6) 0.0372(6) Uani 1 1 d . . . . .
H14 H 0.451221 0.649920 0.690760 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2398(4) 0.5649(3) 0.71418(7) 0.0426(7) Uani 1 1 d . . . . .
H15 H 0.294409 0.543291 0.735526 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0677(4) 0.5332(3) 0.70918(7) 0.0408(7) Uani 1 1 d . . . . .
C17 C -0.0153(4) 0.5688(3) 0.67879(7) 0.0394(6) Uani 1 1 d . . . . .
H17 H -0.135143 0.549117 0.675914 0.047 Uiso 1 1 calc R U . . .
C18 C 0.0790(3) 0.6335(3) 0.65263(6) 0.0345(6) Uani 1 1 d . . . . .
H18 H 0.022280 0.658578 0.631712 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6814(4) 0.7407(3) 0.58147(7) 0.0358(6) Uani 1 1 d . . . . .
C20 C 0.7839(4) 0.8482(3) 0.59721(8) 0.0465(7) Uani 1 1 d . . . . .
H20 H 0.776174 0.862163 0.621434 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8966(4) 0.9349(3) 0.57820(11) 0.0606(10) Uani 1 1 d . . . . .
H21 H 0.966511 1.005563 0.589576 0.073 Uiso 1 1 calc R U . . .
C22 C 0.9077(4) 0.9191(4) 0.54292(11) 0.0657(10) Uani 1 1 d . . . . .
H22 H 0.982328 0.980443 0.529864 0.079 Uiso 1 1 calc R U . . .
C23 C 0.8090(5) 0.8131(4) 0.52674(9) 0.0655(10) Uani 1 1 d . . . . .
H23 H 0.817347 0.800512 0.502485 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6979(4) 0.7251(3) 0.54573(7) 0.0463(7) Uani 1 1 d . . . . .
H24 H 0.631543 0.652507 0.534194 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4736(4) 0.4585(3) 0.57874(6) 0.0339(6) Uani 1 1 d . . . . .
C26 C 0.5974(4) 0.3459(3) 0.57478(7) 0.0382(6) Uani 1 1 d . . . . .
C27 C 0.5600(4) 0.2246(3) 0.55410(7) 0.0436(7) Uani 1 1 d . . . . .
H27 H 0.644346 0.149553 0.551701 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4038(4) 0.2107(3) 0.53703(7) 0.0431(7) Uani 1 1 d . . . . .
C29 C 0.2847(4) 0.3247(3) 0.54001(7) 0.0412(7) Uani 1 1 d . . . . .
H29 H 0.178323 0.318576 0.527824 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3171(4) 0.4466(3) 0.56025(6) 0.0353(6) Uani 1 1 d . . . . .
C31 C 0.7729(4) 0.3512(3) 0.59168(8) 0.0521(8) Uani 1 1 d . . . . .
H31A H 0.828692 0.445020 0.586430 0.078 Uiso 1 1 calc R U . . .
H31B H 0.844525 0.270816 0.582887 0.078 Uiso 1 1 calc R U . . .
H31C H 0.759677 0.341135 0.616696 0.078 Uiso 1 1 calc R U . . .
C32 C 0.3625(5) 0.0746(3) 0.51691(9) 0.0598(9) Uani 1 1 d . . . . .
H32A H 0.470306 0.025802 0.510170 0.090 Uiso 1 1 calc R U . . .
H32B H 0.296815 0.100873 0.496199 0.090 Uiso 1 1 calc R U . . .
H32C H 0.293440 0.008135 0.531216 0.090 Uiso 1 1 calc R U . . .
C33 C 0.1815(4) 0.5650(3) 0.56169(8) 0.0492(8) Uani 1 1 d . . . . .
H33A H 0.117092 0.557274 0.583377 0.074 Uiso 1 1 calc R U . . .
H33B H 0.101704 0.553660 0.542235 0.074 Uiso 1 1 calc R U . . .
H33C H 0.237492 0.661241 0.560388 0.074 Uiso 1 1 calc R U . . .


_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 2.047(3) . ?
Fe1 C2 2.044(3) . ?
Fe1 C3 2.034(3) . ?
Fe1 C4 2.037(3) . ?
Fe1 C5 2.045(3) . ?
Fe1 C6 2.043(2) . ?
Fe1 C7 2.043(3) . ?
Fe1 C8 2.054(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C10 2.036(3) . ?
Cl1 C16 1.743(3) . ?
Si1 H1 1.0000 . ?
Si1 C12 1.879(3) . ?
Si1 C19 1.874(3) . ?
Si1 C25 1.889(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.404(5) . ?
C1 C5 1.421(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(3) . ?
C6 C10 1.429(4) . ?
C6 C11 1.464(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.425(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.345(3) . ?
C12 C13 1.493(4) . ?
C13 C14 1.391(3) . ?
C13 C18 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(4) . ?
C19 C24 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(4) . ?
C25 C30 1.411(4) . ?
C26 C27 1.397(4) . ?
C26 C31 1.508(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 C29 1.394(4) . ?
C28 C32 1.502(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 C33 1.506(4) . ?
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 . ?

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 C8 127.28(13) . . ?
C1 Fe1 C9 163.53(12) . . ?
C2 Fe1 C1 40.15(13) . . ?
C2 Fe1 C5 68.00(13) . . ?
C2 Fe1 C6 155.65(14) . . ?
C2 Fe1 C8 108.93(12) . . ?
C2 Fe1 C9 126.08(12) . . ?
C3 Fe1 C1 68.09(15) . . ?
C3 Fe1 C2 40.69(14) . . ?
C3 Fe1 C4 40.83(13) . . ?
C3 Fe1 C5 68.15(13) . . ?
C3 Fe1 C6 161.94(13) . . ?
C3 Fe1 C7 155.15(13) . . ?
C3 Fe1 C8 120.24(12) . . ?
C3 Fe1 C9 107.05(13) . . ?
C3 Fe1 C10 124.53(13) . . ?
C4 Fe1 C1 67.77(13) . . ?
C4 Fe1 C2 68.13(14) . . ?
C4 Fe1 C5 39.95(13) . . ?
C4 Fe1 C6 124.66(12) . . ?
C4 Fe1 C7 163.08(12) . . ?
C4 Fe1 C8 154.63(12) . . ?
C4 Fe1 C9 119.60(13) . . ?
C5 Fe1 C1 40.64(12) . . ?
C5 Fe1 C8 164.43(12) . . ?
C5 Fe1 C9 153.90(12) . . ?
C6 Fe1 C1 120.74(13) . . ?
C6 Fe1 C5 107.38(11) . . ?
C6 Fe1 C8 68.73(10) . . ?
C6 Fe1 C9 68.81(10) . . ?
C7 Fe1 C1 109.19(13) . . ?
C7 Fe1 C2 121.11(14) . . ?
C7 Fe1 C5 126.96(12) . . ?
C7 Fe1 C6 41.28(10) . . ?
C7 Fe1 C8 40.37(10) . . ?
C7 Fe1 C9 68.17(11) . . ?
C9 Fe1 C8 40.30(11) . . ?
C10 Fe1 C1 154.90(12) . . ?
C10 Fe1 C2 162.59(13) . . ?
C10 Fe1 C4 106.47(12) . . ?
C10 Fe1 C5 119.25(12) . . ?
C10 Fe1 C6 41.00(10) . . ?
C10 Fe1 C7 68.82(10) . . ?
C10 Fe1 C8 68.41(11) . . ?
C10 Fe1 C9 40.85(10) . . ?
C12 Si1 H1 106.2 . . ?
C12 Si1 C25 119.61(12) . . ?
C19 Si1 H1 106.2 . . ?
C19 Si1 C12 110.32(11) . . ?
C19 Si1 C25 107.61(12) . . ?
C25 Si1 H1 106.2 . . ?
Fe1 C1 H1A 126.2 . . ?
C2 C1 Fe1 69.81(19) . . ?
C2 C1 H1A 126.0 . . ?
C2 C1 C5 108.1(3) . . ?
C5 C1 Fe1 69.61(18) . . ?
C5 C1 H1A 126.0 . . ?
Fe1 C2 H2 126.3 . . ?
C1 C2 Fe1 70.04(18) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.1(3) . . ?
C3 C2 Fe1 69.30(18) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 125.5 . . ?
C2 C3 Fe1 70.01(19) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.3(3) . . ?
C4 C3 Fe1 69.68(17) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 69.49(18) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 70.33(17) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 69.75(17) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 69.71(17) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 H5 126.0 . . ?
C7 C6 Fe1 69.33(14) . . ?
C7 C6 C11 120.9(2) . . ?
C10 C6 Fe1 69.22(14) . . ?
C10 C6 C7 106.9(2) . . ?
C10 C6 C11 131.9(2) . . ?
C11 C6 Fe1 120.93(18) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.40(14) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.24(15) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.8 . . ?
C7 C8 Fe1 69.40(16) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Fe1 69.59(15) . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 70.11(16) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(2) . . ?
C10 C9 Fe1 69.16(16) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 125.9 . . ?
C6 C10 Fe1 69.78(15) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 69.99(15) . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 H10 125.9 . . ?
C6 C11 H11 114.9 . . ?
C12 C11 C6 130.2(2) . . ?
C12 C11 H11 114.9 . . ?
C11 C12 Si1 118.8(2) . . ?
C11 C12 C13 122.3(2) . . ?
C13 C12 Si1 118.16(17) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 C18 117.3(3) . . ?
C18 C13 C12 121.8(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 Cl1 118.8(2) . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 Cl1 119.8(2) . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 Si1 122.0(2) . . ?
C24 C19 Si1 121.2(2) . . ?
C24 C19 C20 116.8(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 Si1 117.7(2) . . ?
C30 C25 Si1 124.26(19) . . ?
C30 C25 C26 118.0(2) . . ?
C25 C26 C31 122.6(2) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 C31 117.4(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 C32 120.7(3) . . ?
C29 C28 C32 121.3(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C33 121.5(2) . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 C33 118.1(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Fe1 C1 C2 C3 59.0(2) . . . . ?
Fe1 C1 C5 C4 -59.5(2) . . . . ?
Fe1 C2 C3 C4 60.0(2) . . . . ?
Fe1 C3 C4 C5 59.7(2) . . . . ?
Fe1 C4 C5 C1 59.5(2) . . . . ?
Fe1 C6 C7 C8 -59.7(2) . . . . ?
Fe1 C6 C10 C9 59.68(19) . . . . ?
Fe1 C6 C11 C12 89.3(3) . . . . ?
Fe1 C7 C8 C9 -58.83(19) . . . . ?
Fe1 C8 C9 C10 -58.83(19) . . . . ?
Fe1 C9 C10 C6 -59.56(19) . . . . ?
Cl1 C16 C17 C18 -177.4(2) . . . . ?
Si1 C12 C13 C14 66.6(3) . . . . ?
Si1 C12 C13 C18 -114.5(2) . . . . ?
Si1 C19 C20 C21 178.4(2) . . . . ?
Si1 C19 C24 C23 -179.2(2) . . . . ?
Si1 C25 C26 C27 -179.8(2) . . . . ?
Si1 C25 C26 C31 -0.8(4) . . . . ?
Si1 C25 C30 C29 179.6(2) . . . . ?
Si1 C25 C30 C33 -0.1(4) . . . . ?
C1 C2 C3 Fe1 -59.5(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C5 Fe1 59.4(2) . . . . ?
C2 C1 C5 C4 0.0(3) . . . . ?
C2 C3 C4 Fe1 -60.2(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 Fe1 -59.2(2) . . . . ?
C3 C4 C5 C1 0.3(3) . . . . ?
C5 C1 C2 Fe1 -59.3(2) . . . . ?
C5 C1 C2 C3 -0.3(4) . . . . ?
C6 C7 C8 Fe1 59.17(19) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C11 C12 Si1 -167.3(2) . . . . ?
C6 C11 C12 C13 2.3(4) . . . . ?
C7 C6 C10 Fe1 -59.34(18) . . . . ?
C7 C6 C10 C9 0.3(3) . . . . ?
C7 C6 C11 C12 172.3(3) . . . . ?
C7 C8 C9 Fe1 58.7(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 Fe1 59.42(19) . . . . ?
C8 C9 C10 C6 -0.1(3) . . . . ?
C10 C6 C7 Fe1 59.27(18) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
C10 C6 C11 C12 0.4(5) . . . . ?
C11 C6 C7 Fe1 -114.5(2) . . . . ?
C11 C6 C7 C8 -174.2(2) . . . . ?
C11 C6 C10 Fe1 113.5(3) . . . . ?
C11 C6 C10 C9 173.1(3) . . . . ?
C11 C12 C13 C14 -103.1(3) . . . . ?
C11 C12 C13 C18 75.7(3) . . . . ?
C12 Si1 C19 C20 64.6(2) . . . . ?
C12 Si1 C19 C24 -117.0(2) . . . . ?
C12 Si1 C25 C26 -155.70(19) . . . . ?
C12 Si1 C25 C30 27.2(3) . . . . ?
C12 C13 C14 C15 -179.7(2) . . . . ?
C12 C13 C18 C17 179.2(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C13 C18 C17 -1.9(4) . . . . ?
C14 C15 C16 Cl1 176.9(2) . . . . ?
C14 C15 C16 C17 -2.5(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C19 Si1 C12 C11 6.0(2) . . . . ?
C19 Si1 C12 C13 -164.16(18) . . . . ?
C19 Si1 C25 C26 77.5(2) . . . . ?
C19 Si1 C25 C30 -99.6(2) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C20 C21 C22 C23 -1.8(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
C25 Si1 C12 C11 -119.6(2) . . . . ?
C25 Si1 C12 C13 70.3(2) . . . . ?
C25 Si1 C19 C20 -163.3(2) . . . . ?
C25 Si1 C19 C24 15.0(3) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C25 C30 C29 2.6(4) . . . . ?
C26 C25 C30 C33 -177.2(3) . . . . ?
C26 C27 C28 C29 2.2(4) . . . . ?
C26 C27 C28 C32 -175.9(3) . . . . ?
C27 C28 C29 C30 -2.1(4) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C28 C29 C30 C33 179.5(3) . . . . ?
C30 C25 C26 C27 -2.5(4) . . . . ?
C30 C25 C26 C31 176.5(3) . . . . ?
C31 C26 C27 C28 -178.9(3) . . . . ?
C32 C28 C29 C30 175.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.990(5)
2 0.010(5)

