# 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_af246(1)
_database_code_depnum_ccdc_archive 'CCDC 2354889'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Dr. Bauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 Fe S Si'
_chemical_formula_sum            'C19 H20 Fe S Si'
_chemical_formula_weight         364.35
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Fe S Si'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   7.5566(2)
_cell_length_b                   13.3052(3)
_cell_length_c                   17.1617(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1725.47(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    122.98(10)
_cell_measurement_theta_max      66.7400
_cell_measurement_theta_min      4.1650
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    8.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -4 0 0.0767
0 -7 7 0.0848
4 3 -4 0.1872
0 -4 10 0.0572
-3 -2 8 0.0495
0 4 -10 0.0596
0 -1 11 0.0366
0 1 -11 0.0597
0 1 11 0.0267
5 -3 0 0.2391
1 0 11 0.0774
0 3 11 0.0363
-1 -8 -2 0.1204
0 9 2 0.0795
-1 -2 -11 0.0664

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.4157 -3.7552 0.2789 -0.0541 0.6859 0.7257
0.0161 -6.5169 7.3217 -0.4939 0.8054 -0.3277
4.3082 2.8467 -3.8599 0.3845 -0.6272 -0.6774
-0.1136 -3.7474 10.0405 -0.7966 0.5471 -0.2571
-3.0626 -2.0425 8.2951 -0.7579 0.5206 0.3931
0.0061 3.7793 -10.0240 0.7917 -0.5437 0.2786
-0.2553 -0.6369 11.0963 -0.9619 0.2306 -0.1469
0.2397 0.6446 -11.0973 0.9614 -0.2305 0.1502
-0.4416 0.8616 11.0379 -0.9950 0.0780 -0.0621
4.6861 -2.5421 -0.2294 0.1972 -0.0155 -0.9802
1.2289 -0.0542 10.7865 -0.9097 0.0713 -0.4091
0.1097 2.8668 10.5013 -0.9787 -0.1817 -0.0955
-0.7090 -8.4221 -1.8543 0.3317 0.9376 -0.1039
0.2438 8.5305 1.6329 -0.3267 -0.9236 0.2004
-0.6183 -1.6543 -10.8417 0.9683 0.0765 0.2377

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.873
_diffrn_reflns_theta_max         66.873
_diffrn_reflns_theta_min         4.204
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -17.00   1.00    4.83    --  -42.93 113.00-143.00   70
  2  ω     -4.00  84.00   1.00    4.83    --   42.93-113.00 125.00   88
  3  ω     13.00  84.00   1.00   19.32    --   86.50-113.00 125.00   71
  4  ω     82.00 158.00   1.00   19.32    --   86.50 113.00-143.00   76
  5  ω   -163.00-103.00   1.00   19.32    --  -90.00-113.00 125.00   60
  6  ω   -109.00 -22.00   1.00   19.32    --  -90.00 113.00-143.00   87
  7  ω     18.00 112.00   1.00    4.83    --   42.93  57.00-150.00   94
  8  ω    -73.00 -30.00   1.00   19.32    --  -90.00  77.00 -90.00   43
  9  ω   -160.00 -99.00   1.00   19.32    --  -90.00-125.00  90.00   61
 10  ω   -133.00-106.00   1.00   19.32    --  -90.00 -77.00 -30.00   27
 11  ω    -65.00 -21.00   1.00   19.32    --  -90.00  61.00-120.00   44
 12  ω   -100.00 -73.00   1.00   19.32    --  -90.00 108.00 173.48   27
 13  ω    -51.00 -24.00   1.00   19.32    --  -90.00 108.00 173.48   27
 14  ω   -150.00 -70.00   1.00   19.32    --  -90.00 -55.00-172.55   80
 15  ω   -150.00-123.00   1.00   19.32    --  -90.00 -54.00  37.94   27
 16  ω   -101.00 -67.00   1.00   19.32    --  -90.00 -54.00  37.94   34
 17  ω   -117.00 -39.00   1.00   19.32    --  -90.00  61.00 150.00   78
 18  ω   -160.00 -68.00   1.00   19.32    --  -90.00 -51.00 151.71   92
 19  ω   -161.00-119.00   1.00   19.32    --  -90.00 -77.00  30.00   42
 20  ω   -151.00-103.00   1.00   19.32    --  -90.00 -77.00  90.00   48
 21  ω   -161.00-134.00   1.00   19.32    --  -90.00-125.00-120.00   27
 22  ω   -115.00 -59.00   1.00   19.32    --  -90.00 129.00 -25.52   56
 23  ω   -100.00 -73.00   1.00   19.32    --  -90.00 137.00 -13.06   27
 24  ω   -135.00-110.00   1.00   19.32    --  -90.00 -77.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0257012000
_diffrn_orient_matrix_UB_12      -0.0223132000
_diffrn_orient_matrix_UB_13      -0.0873755000
_diffrn_orient_matrix_UB_21      -0.0618006000
_diffrn_orient_matrix_UB_22      -0.1090141000
_diffrn_orient_matrix_UB_23      0.0131051000
_diffrn_orient_matrix_UB_31      -0.1925788000
_diffrn_orient_matrix_UB_32      0.0320294000
_diffrn_orient_matrix_UB_33      -0.0158299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2777
_reflns_number_total             3049
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+0.2954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1A)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C16(H16), C6(H6), C13(H13), C17(H17), C12(H12), C14(H14),
 C11(H11), C18(H18), C15(H15), C19(H19)
1.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.46246(10) 0.60396(6) 0.38200(5) 0.0217(3) Uani 1 1 d . . . . .
Si1 Si 0.44279(19) 0.60462(12) 0.17846(8) 0.0244(3) Uani 1 1 d . . . . .
S1 S 0.3742(3) 0.50743(14) 0.08521(11) 0.0515(5) Uani 1 1 d . . . . .
C7 C 0.2986(7) 0.4822(4) 0.3925(3) 0.0293(13) Uani 1 1 d . . . . .
H7 H 0.290510 0.437976 0.435800 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1978(8) 0.5721(4) 0.3820(4) 0.0292(12) Uani 1 1 d . . . . .
H8 H 0.112752 0.598715 0.417152 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1929(7) 0.7023(4) 0.2623(3) 0.0258(12) Uani 1 1 d . . . . .
C9 C 0.2485(6) 0.6146(4) 0.3091(3) 0.0218(11) Uani 1 1 d . . . . .
C5 C 0.3843(7) 0.5518(4) 0.2753(3) 0.0220(10) Uani 1 1 d . . . . .
C1 C 0.6771(7) 0.6430(5) 0.1606(3) 0.0300(13) Uani 1 1 d . . . . .
H1A H 0.707561 0.694862 0.200574 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6211(8) 0.7286(4) 0.3778(4) 0.0342(13) Uani 1 1 d . . . . .
H16 H 0.625930 0.776433 0.336719 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2771(7) 0.7087(4) 0.1893(3) 0.0263(12) Uani 1 1 d . . . . .
C6 C 0.4124(7) 0.4698(4) 0.3276(3) 0.0260(12) Uani 1 1 d . . . . .
H6 H 0.493524 0.416167 0.320093 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0948(8) 0.8524(5) 0.1580(4) 0.0375(15) Uani 1 1 d . . . . .
H13 H 0.059275 0.902895 0.122200 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7240(8) 0.6418(5) 0.3843(4) 0.0380(14) Uani 1 1 d . . . . .
H17 H 0.810405 0.620800 0.347497 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0158(8) 0.8461(5) 0.2313(4) 0.0364(15) Uani 1 1 d . . . . .
H12 H -0.072661 0.893404 0.245376 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2262(8) 0.7839(5) 0.1379(4) 0.0338(13) Uani 1 1 d . . . . .
H14 H 0.281722 0.788666 0.088417 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0641(7) 0.7721(4) 0.2838(4) 0.0288(12) Uani 1 1 d . . . . .
H11 H 0.010340 0.768838 0.333730 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6817(10) 0.5909(6) 0.4520(4) 0.0490(19) Uani 1 1 d . . . . .
H18 H 0.733504 0.529907 0.469569 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7021(10) 0.6919(6) 0.0804(4) 0.0444(16) Uani 1 1 d . . . . .
H2A H 0.681837 0.641665 0.039585 0.067 Uiso 1 1 calc R U . . .
H2B H 0.822948 0.718006 0.076081 0.067 Uiso 1 1 calc R U . . .
H2C H 0.617507 0.747127 0.074341 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8044(9) 0.5551(6) 0.1722(4) 0.0467(17) Uani 1 1 d . . . . .
H3A H 0.787648 0.526682 0.224385 0.070 Uiso 1 1 calc R U . . .
H3B H 0.926515 0.578917 0.166793 0.070 Uiso 1 1 calc R U . . .
H3C H 0.780760 0.503356 0.132955 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5075(8) 0.7325(6) 0.4442(5) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.421601 0.782390 0.455784 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5500(11) 0.6449(7) 0.4899(4) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.496626 0.626982 0.538014 0.064 Uiso 1 1 calc R U . . .
H1 H 0.247(14) 0.498(8) 0.114(6) 0.08(3) Uiso 1 1 d . . . . .


_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 C7 2.047(6) . ?
Fe1 C8 2.044(6) . ?
Fe1 C9 2.049(5) . ?
Fe1 C5 2.046(5) . ?
Fe1 C16 2.048(6) . ?
Fe1 C6 2.050(6) . ?
Fe1 C17 2.040(6) . ?
Fe1 C18 2.054(7) . ?
Fe1 C15 2.044(7) . ?
Fe1 C19 2.040(7) . ?
Si1 S1 2.122(2) . ?
Si1 C5 1.857(6) . ?
Si1 C1 1.868(6) . ?
Si1 C4 1.876(6) . ?
S1 H1 1.09(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(9) . ?
C7 C6 1.417(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(8) . ?
C10 C9 1.478(8) . ?
C10 C4 1.407(8) . ?
C10 C11 1.395(8) . ?
C9 C5 1.445(8) . ?
C5 C6 1.428(8) . ?
C1 H1A 1.0000 . ?
C1 C2 1.534(9) . ?
C1 C3 1.527(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(9) . ?
C16 C15 1.427(10) . ?
C4 C14 1.388(8) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.394(10) . ?
C13 C14 1.390(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(9) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C19 1.441(12) . ?
C19 H19 0.9500 . ?

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
C7 Fe1 C9 68.4(2) . . ?
C7 Fe1 C16 176.6(3) . . ?
C7 Fe1 C6 40.5(2) . . ?
C7 Fe1 C18 111.7(3) . . ?
C8 Fe1 C7 40.9(2) . . ?
C8 Fe1 C9 40.8(2) . . ?
C8 Fe1 C5 69.3(2) . . ?
C8 Fe1 C16 137.8(2) . . ?
C8 Fe1 C6 68.8(2) . . ?
C8 Fe1 C18 140.5(3) . . ?
C9 Fe1 C6 68.7(2) . . ?
C9 Fe1 C18 178.0(3) . . ?
C5 Fe1 C7 68.6(2) . . ?
C5 Fe1 C9 41.3(2) . . ?
C5 Fe1 C16 114.3(2) . . ?
C5 Fe1 C6 40.8(2) . . ?
C5 Fe1 C18 136.7(3) . . ?
C16 Fe1 C9 112.6(2) . . ?
C16 Fe1 C6 142.9(3) . . ?
C16 Fe1 C18 67.5(3) . . ?
C6 Fe1 C18 110.0(3) . . ?
C17 Fe1 C7 141.2(3) . . ?
C17 Fe1 C8 177.4(3) . . ?
C17 Fe1 C9 139.4(3) . . ?
C17 Fe1 C5 112.4(3) . . ?
C17 Fe1 C16 40.0(3) . . ?
C17 Fe1 C6 113.7(3) . . ?
C17 Fe1 C18 39.5(3) . . ?
C17 Fe1 C15 67.8(3) . . ?
C15 Fe1 C7 135.8(3) . . ?
C15 Fe1 C8 109.6(3) . . ?
C15 Fe1 C9 113.1(3) . . ?
C15 Fe1 C5 143.0(3) . . ?
C15 Fe1 C16 40.8(3) . . ?
C15 Fe1 C6 175.6(3) . . ?
C15 Fe1 C18 68.3(3) . . ?
C19 Fe1 C7 109.1(3) . . ?
C19 Fe1 C8 111.9(3) . . ?
C19 Fe1 C9 142.3(3) . . ?
C19 Fe1 C5 175.3(3) . . ?
C19 Fe1 C16 68.0(3) . . ?
C19 Fe1 C6 134.9(3) . . ?
C19 Fe1 C17 66.6(3) . . ?
C19 Fe1 C18 39.6(3) . . ?
C19 Fe1 C15 41.3(4) . . ?
C5 Si1 S1 112.72(17) . . ?
C5 Si1 C1 118.4(3) . . ?
C5 Si1 C4 91.8(3) . . ?
C1 Si1 S1 105.9(2) . . ?
C1 Si1 C4 116.6(3) . . ?
C4 Si1 S1 111.21(19) . . ?
Si1 S1 H1 87(6) . . ?
Fe1 C7 H7 126.7 . . ?
C8 C7 Fe1 69.4(3) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 Fe1 69.8(3) . . ?
C6 C7 H7 125.6 . . ?
C6 C7 C8 108.7(5) . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 69.7(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 C7 107.4(5) . . ?
C9 C8 H8 126.3 . . ?
C4 C10 C9 113.8(5) . . ?
C11 C10 C9 125.5(5) . . ?
C11 C10 C4 120.7(5) . . ?
C8 C9 Fe1 69.4(3) . . ?
C8 C9 C10 135.6(5) . . ?
C8 C9 C5 108.3(5) . . ?
C10 C9 Fe1 127.7(4) . . ?
C5 C9 Fe1 69.2(3) . . ?
C5 C9 C10 116.1(5) . . ?
Si1 C5 Fe1 127.2(3) . . ?
C9 C5 Fe1 69.5(3) . . ?
C9 C5 Si1 108.0(4) . . ?
C6 C5 Fe1 69.7(3) . . ?
C6 C5 Si1 144.6(4) . . ?
C6 C5 C9 107.1(5) . . ?
Si1 C1 H1A 107.1 . . ?
C2 C1 Si1 112.3(4) . . ?
C2 C1 H1A 107.1 . . ?
C3 C1 Si1 111.5(5) . . ?
C3 C1 H1A 107.1 . . ?
C3 C1 C2 111.4(5) . . ?
Fe1 C16 H16 126.2 . . ?
C17 C16 Fe1 69.7(3) . . ?
C17 C16 H16 126.2 . . ?
C17 C16 C15 107.5(6) . . ?
C15 C16 Fe1 69.4(4) . . ?
C15 C16 H16 126.2 . . ?
C10 C4 Si1 110.2(4) . . ?
C14 C4 Si1 130.9(5) . . ?
C14 C4 C10 118.9(5) . . ?
Fe1 C6 H6 126.6 . . ?
C7 C6 Fe1 69.7(3) . . ?
C7 C6 C5 108.4(5) . . ?
C7 C6 H6 125.8 . . ?
C5 C6 Fe1 69.4(3) . . ?
C5 C6 H6 125.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.3(6) . . ?
Fe1 C17 H17 125.5 . . ?
C16 C17 Fe1 70.3(3) . . ?
C16 C17 H17 125.0 . . ?
C18 C17 Fe1 70.8(4) . . ?
C18 C17 C16 110.1(7) . . ?
C18 C17 H17 125.0 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.1(6) . . ?
C11 C12 H12 119.4 . . ?
C4 C14 C13 120.8(6) . . ?
C4 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
Fe1 C18 H18 126.2 . . ?
C17 C18 Fe1 69.7(4) . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C19 107.8(7) . . ?
C19 C18 Fe1 69.6(4) . . ?
C19 C18 H18 126.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Fe1 C15 H15 125.5 . . ?
C16 C15 Fe1 69.8(4) . . ?
C16 C15 H15 127.1 . . ?
C16 C15 C19 105.7(6) . . ?
C19 C15 Fe1 69.2(4) . . ?
C19 C15 H15 127.1 . . ?
Fe1 C19 H19 125.8 . . ?
C18 C19 Fe1 70.7(4) . . ?
C18 C19 C15 108.9(6) . . ?
C18 C19 H19 125.6 . . ?
C15 C19 Fe1 69.5(4) . . ?
C15 C19 H19 125.6 . . ?

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 C7 C8 C9 59.9(4) . . . . ?
Fe1 C7 C6 C5 -58.8(4) . . . . ?
Fe1 C8 C9 C10 -123.3(6) . . . . ?
Fe1 C8 C9 C5 58.4(3) . . . . ?
Fe1 C9 C5 Si1 -123.8(3) . . . . ?
Fe1 C9 C5 C6 59.8(4) . . . . ?
Fe1 C5 C6 C7 59.0(4) . . . . ?
Fe1 C16 C17 C18 -59.8(4) . . . . ?
Fe1 C16 C15 C19 60.2(4) . . . . ?
Fe1 C17 C18 C19 -59.4(5) . . . . ?
Fe1 C18 C19 C15 -59.2(4) . . . . ?
Fe1 C15 C19 C18 60.0(5) . . . . ?
Si1 C5 C6 Fe1 126.3(6) . . . . ?
Si1 C5 C6 C7 -174.7(5) . . . . ?
Si1 C4 C14 C13 178.1(5) . . . . ?
S1 Si1 C5 Fe1 168.1(3) . . . . ?
S1 Si1 C5 C9 -114.4(3) . . . . ?
S1 Si1 C5 C6 59.6(7) . . . . ?
S1 Si1 C1 C2 56.4(5) . . . . ?
S1 Si1 C1 C3 -69.4(5) . . . . ?
S1 Si1 C4 C10 117.1(4) . . . . ?
S1 Si1 C4 C14 -60.8(6) . . . . ?
C7 C8 C9 Fe1 -59.8(4) . . . . ?
C7 C8 C9 C10 176.9(6) . . . . ?
C7 C8 C9 C5 -1.4(6) . . . . ?
C8 C7 C6 Fe1 58.7(4) . . . . ?
C8 C7 C6 C5 -0.2(6) . . . . ?
C8 C9 C5 Fe1 -58.6(4) . . . . ?
C8 C9 C5 Si1 177.6(3) . . . . ?
C8 C9 C5 C6 1.3(6) . . . . ?
C10 C9 C5 Fe1 122.8(4) . . . . ?
C10 C9 C5 Si1 -1.0(5) . . . . ?
C10 C9 C5 C6 -177.4(4) . . . . ?
C10 C4 C14 C13 0.3(9) . . . . ?
C9 C10 C4 Si1 -2.8(6) . . . . ?
C9 C10 C4 C14 175.4(5) . . . . ?
C9 C10 C11 C12 -174.9(5) . . . . ?
C9 C5 C6 Fe1 -59.7(3) . . . . ?
C9 C5 C6 C7 -0.7(6) . . . . ?
C5 Si1 C1 C2 -176.0(4) . . . . ?
C5 Si1 C1 C3 58.2(5) . . . . ?
C5 Si1 C4 C10 1.9(4) . . . . ?
C5 Si1 C4 C14 -176.0(6) . . . . ?
C1 Si1 C5 Fe1 43.7(5) . . . . ?
C1 Si1 C5 C9 121.2(4) . . . . ?
C1 Si1 C5 C6 -64.8(7) . . . . ?
C1 Si1 C4 C10 -121.3(4) . . . . ?
C1 Si1 C4 C14 60.7(6) . . . . ?
C16 C17 C18 Fe1 59.6(4) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C16 C15 C19 Fe1 -60.5(4) . . . . ?
C16 C15 C19 C18 -0.6(7) . . . . ?
C4 Si1 C5 Fe1 -78.0(4) . . . . ?
C4 Si1 C5 C9 -0.5(4) . . . . ?
C4 Si1 C5 C6 173.5(7) . . . . ?
C4 Si1 C1 C2 -67.9(5) . . . . ?
C4 Si1 C1 C3 166.3(4) . . . . ?
C4 C10 C9 Fe1 85.6(6) . . . . ?
C4 C10 C9 C8 -175.6(6) . . . . ?
C4 C10 C9 C5 2.6(6) . . . . ?
C4 C10 C11 C12 2.1(8) . . . . ?
C6 C7 C8 Fe1 -58.9(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C13 C12 C11 C10 -0.6(9) . . . . ?
C17 C16 C15 Fe1 -59.5(4) . . . . ?
C17 C16 C15 C19 0.6(7) . . . . ?
C17 C18 C19 Fe1 59.5(4) . . . . ?
C17 C18 C19 C15 0.3(7) . . . . ?
C12 C13 C14 C4 1.1(9) . . . . ?
C14 C13 C12 C11 -0.9(10) . . . . ?
C11 C10 C9 Fe1 -97.2(6) . . . . ?
C11 C10 C9 C8 1.6(9) . . . . ?
C11 C10 C9 C5 179.8(5) . . . . ?
C11 C10 C4 Si1 179.9(4) . . . . ?
C11 C10 C4 C14 -1.9(8) . . . . ?
C15 C16 C17 Fe1 59.4(4) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.521
####################################################################### 
# 
# 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_af250new
_database_code_depnum_ccdc_archive 'CCDC 2354890'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Dr. Bauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Fe S Si'
_chemical_formula_sum            'C22 H24 Fe S Si'
_chemical_formula_weight         404.41
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Si Fe S '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   8.3489(2)
_cell_length_b                   12.9052(2)
_cell_length_c                   17.6385(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1900.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10750
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.7520
_cell_measurement_theta_min      4.2170
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    7.984
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -3 0.0498
2 0 -11 0.0471
-2 0 11 0.0609
1 8 -2 0.1029
1 -7 -5 0.0865
-1 -7 6 0.0897
-2 3 10 0.0748
1 -1 11 0.0512
5 -4 -1 0.0675
5 0 4 0.0305
4 -2 -7 0.0512
2 1 11 0.0539
4 5 0 0.0675
-4 6 -2 0.1038

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.2579 -0.4373 -2.6895 0.9920 -0.0257 0.1235
2.0817 0.1104 -10.5775 -0.0427 -0.2298 -0.9723
-2.0842 -0.1737 10.5737 0.0440 0.2371 0.9705
0.7222 8.2230 -1.5413 -0.1818 -0.9822 0.0465
0.5966 -7.4836 -4.9858 0.1411 0.7628 -0.6310
-1.4736 -6.8915 5.7159 0.1692 0.9140 0.3688
-1.8166 2.9366 10.0192 -0.0246 -0.1339 0.9907
1.3422 -1.1818 10.9796 -0.5457 0.3749 0.7494
4.6183 -4.2625 -1.3841 -0.7004 0.4810 -0.5273
5.1228 -0.2824 3.7032 -0.9901 0.1301 -0.0532
4.3046 -1.6641 -6.5778 -0.5233 0.0687 -0.8494
1.8840 1.2566 10.6005 -0.6584 0.0865 0.7477
4.3624 4.9640 -0.0230 -0.8134 -0.5593 -0.1599
-3.5263 6.1709 -2.1003 0.5928 -0.7720 0.2293

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17334
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.894
_diffrn_reflns_theta_max         66.894
_diffrn_reflns_theta_min         4.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  69.00   1.00    6.09    --   43.68 -33.00-113.00   98
  2  ω      3.00  81.00   1.00   24.35    --   86.50 -94.00 123.00   78
  3  ω     83.00 158.00   1.00   24.35    --   86.50 109.00 131.00   75
  4  ω   -166.00-103.00   1.00   24.35    --  -90.00-109.00  35.00   63
  5  ω   -162.00 -80.00   1.00   24.35    --  -90.00 -33.00-113.00   82
  6  ω    -82.00 -55.00   1.00    6.09    --  -43.68 -19.00  60.00   27
  7  ω     11.00  63.00   1.00    6.09    --   43.68-125.00-120.00   52
  8  ω   -110.00 -84.00   1.00   24.35    --  -90.00  79.00 140.51   26
  9  ω   -160.00-103.00   1.00   24.35    --  -90.00-125.00-150.00   57
 10  ω    -92.00 -49.00   1.00   24.35    --  -90.00  61.00 -60.00   43
 11  ω   -111.00 -62.00   1.00   24.35    --  -90.00 125.00  60.00   49
 12  ω   -111.00 -61.00   1.00   24.35    --  -90.00 -68.00 129.05   50
 13  ω   -124.00 -64.00   1.00   24.35    --  -90.00 -66.00-149.74   60
 14  ω   -116.00 -89.00   1.00   24.35    --  -90.00 -61.00-150.00   27
 15  ω   -161.00-136.00   1.00   24.35    --  -90.00 -77.00 -90.00   25
 16  ω   -169.00-104.00   1.00   24.35    --  -90.00 -94.00 150.00   65
 17  ω    -90.00 -59.00   1.00   24.35    --  -90.00 115.00 114.23   31
 18  ω   -116.00 -86.00   1.00   24.35    --  -90.00  30.00 -60.00   30
 19  ω    -60.00 -18.00   1.00   24.35    --  -90.00  30.00 -60.00   42
 20  ω   -140.00 -73.00   1.00   24.35    --  -90.00 -15.00-180.00   67
 21  ω   -172.00-121.00   1.00   24.35    --  -90.00 -94.00 120.00   51
 22  ω    -72.00 -15.00   1.00   24.35    --  -90.00  79.00 140.51   57
 23  ω   -149.00-122.00   1.00   24.35    --  -90.00-118.00 -60.36   27
 24  ω   -158.00-131.00   1.00   24.35    --  -90.00 -77.00-120.00   27
 25  ω   -152.00 -99.00   1.00   24.35    --  -90.00 -67.00  54.31   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1722763000
_diffrn_orient_matrix_UB_12      -0.0125953000
_diffrn_orient_matrix_UB_13      -0.0300010000
_diffrn_orient_matrix_UB_21      0.0036524000
_diffrn_orient_matrix_UB_22      -0.1157903000
_diffrn_orient_matrix_UB_23      0.0212386000
_diffrn_orient_matrix_UB_31      -0.0661699000
_diffrn_orient_matrix_UB_32      0.0263006000
_diffrn_orient_matrix_UB_33      0.0791734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3179
_reflns_number_total             3366
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.051
_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)+(0.1002P)²+3.3861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C18-C19 = C18-C1C = C19-C1A = C1A-C1B = C1B-C1C
 1.42 with sigma of 0.02
 C18-C1A = C18-C1B = C19-C1B = C1A-C1C
 2.29 with sigma of 0.04
 C19-C1A \\sim C18-C19 \\sim C1A-C1B \\sim C18-C1C \\sim C1B-C1C
 with sigma of 0.02
 C1A-C1C \\sim C19-C1B \\sim C18-C1B \\sim C18-C1A \\sim C19-C1C
 with sigma of 0.04
2. Restrained planarity
 C18, C19, C1A, C1B, C1C
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C1A \\sim C1B \\sim C1C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C18, C19, C1A, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C15(H15), C5(H5), C17(H17), C3(H3), C4(H4), C18(H18),
 C19(H19), C1A(H1AA), C1B(H1B), C1C(H1C)
5.d Tetrahedral OH refined with riding coordinates:
 S1(H1)
;
_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 0.56033(13) 0.62203(8) 0.62234(6) 0.0327(3) Uani 1 1 d . . . . .
Si1 Si 0.6137(2) 0.61565(14) 0.81746(9) 0.0253(4) Uani 1 1 d . . . . .
S1 S 0.7167(3) 0.52000(17) 0.90315(12) 0.0506(5) Uani 1 1 d . . . . .
H1 H 0.627419 0.515288 0.956356 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3895(8) 0.7065(5) 0.9196(3) 0.0246(13) Uani 1 1 d . . . . .
H11A H 0.433120 0.662922 0.960901 0.030 Uiso 1 1 calc R U . . .
H11B H 0.454085 0.770674 0.916985 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2171(8) 0.7341(5) 0.9374(4) 0.0278(13) Uani 1 1 d . . . . .
H10A H 0.176803 0.783245 0.898752 0.033 Uiso 1 1 calc R U . . .
H10B H 0.212156 0.768829 0.987358 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8263(8) 0.7144(6) 0.7275(4) 0.0317(15) Uani 1 1 d . . . . .
C12 C 0.7552(8) 0.7258(5) 0.7992(4) 0.0323(15) Uani 1 1 d . . . . .
C6 C 0.6465(8) 0.5609(5) 0.7220(4) 0.0291(14) Uani 1 1 d . . . . .
C1 C 0.4036(8) 0.6481(5) 0.8444(3) 0.0261(13) Uani 1 1 d . . . . .
H1A H 0.360592 0.694831 0.804031 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1096(9) 0.6380(5) 0.9386(4) 0.0335(15) Uani 1 1 d . . . . .
H9A H -0.003054 0.659240 0.946572 0.040 Uiso 1 1 calc R U . . .
H9B H 0.141356 0.592487 0.981228 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9454(9) 0.7839(6) 0.7034(4) 0.0406(17) Uani 1 1 d . . . . .
H14 H 0.993842 0.775556 0.655042 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9201(9) 0.8781(6) 0.8194(5) 0.0451(19) Uani 1 1 d . . . . .
H16 H 0.950757 0.934897 0.850409 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7675(8) 0.6234(5) 0.6843(4) 0.0316(14) Uani 1 1 d . . . . .
C15 C 0.9910(10) 0.8625(7) 0.7491(5) 0.046(2) Uani 1 1 d . . . . .
H15 H 1.073390 0.908192 0.732755 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6022(10) 0.4790(5) 0.6704(4) 0.0353(16) Uani 1 1 d . . . . .
H5 H 0.526151 0.425790 0.679949 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8033(9) 0.8087(6) 0.8434(4) 0.0352(15) Uani 1 1 d . . . . .
H17 H 0.754892 0.818587 0.891579 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7946(10) 0.5824(6) 0.6109(4) 0.0412(18) Uani 1 1 d . . . . .
H3 H 0.866388 0.609342 0.574061 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6931(11) 0.4922(6) 0.6022(4) 0.0439(19) Uani 1 1 d . . . . .
H4 H 0.687837 0.449011 0.558683 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1239(9) 0.5784(6) 0.8639(4) 0.0376(17) Uani 1 1 d . . . . .
H8A H 0.078468 0.620857 0.822360 0.045 Uiso 1 1 calc R U . . .
H8B H 0.060494 0.513731 0.867330 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2984(9) 0.5514(6) 0.8450(4) 0.0334(15) Uani 1 1 d . . . . .
H7A H 0.339833 0.501814 0.883118 0.040 Uiso 1 1 calc R U . . .
H7B H 0.303030 0.517478 0.794727 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4398(13) 0.7573(7) 0.6332(6) 0.069(3) Uani 1 1 d D U . . .
H18 H 0.457050 0.807638 0.671567 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3327(12) 0.6780(8) 0.6369(5) 0.068(3) Uani 1 1 d D U . . .
H19 H 0.265054 0.664146 0.678982 0.082 Uiso 1 1 calc R U . . .
C1A C 0.3362(12) 0.6214(9) 0.5717(5) 0.072(3) Uani 1 1 d D U . . .
H1AA H 0.270639 0.563360 0.560123 0.087 Uiso 1 1 calc R U . . .
C1B C 0.4523(14) 0.6637(9) 0.5259(5) 0.084(3) Uani 1 1 d D U . . .
H1B H 0.482792 0.638746 0.477286 0.101 Uiso 1 1 calc R U . . .
C1C C 0.5202(14) 0.7528(8) 0.5641(7) 0.091(3) Uani 1 1 d D U . . .
H1C H 0.601454 0.798085 0.546070 0.109 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 C6 2.057(7) . ?
Fe1 C2 2.046(7) . ?
Fe1 C5 2.061(7) . ?
Fe1 C3 2.032(8) . ?
Fe1 C4 2.041(7) . ?
Fe1 C18 2.023(8) . ?
Fe1 C19 2.049(9) . ?
Fe1 C1A 2.073(9) . ?
Fe1 C1B 2.000(9) . ?
Fe1 C1C 2.004(9) . ?
Si1 S1 2.132(3) . ?
Si1 C12 1.876(7) . ?
Si1 C6 1.846(7) . ?
Si1 C1 1.865(7) . ?
S1 H1 1.2000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.516(10) . ?
C11 C1 1.530(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.530(9) . ?
C13 C12 1.404(10) . ?
C13 C14 1.405(10) . ?
C13 C2 1.484(11) . ?
C12 C17 1.383(10) . ?
C6 C2 1.453(10) . ?
C6 C5 1.443(10) . ?
C1 H1A 1.0000 . ?
C1 C7 1.526(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.531(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.351(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(13) . ?
C16 C17 1.390(10) . ?
C2 C3 1.417(10) . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.432(11) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.448(13) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.534(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.360(12) . ?
C18 C1C 1.392(12) . ?
C19 H19 0.9500 . ?
C19 C1A 1.362(11) . ?
C1A H1AA 0.9500 . ?
C1A C1B 1.376(12) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.449(12) . ?
C1C H1C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C5 41.0(3) . . ?
C6 Fe1 C1A 133.0(4) . . ?
C2 Fe1 C6 41.5(3) . . ?
C2 Fe1 C5 69.2(3) . . ?
C2 Fe1 C19 135.6(3) . . ?
C2 Fe1 C1A 173.2(3) . . ?
C5 Fe1 C1A 109.1(4) . . ?
C3 Fe1 C6 69.6(3) . . ?
C3 Fe1 C2 40.7(3) . . ?
C3 Fe1 C5 69.7(3) . . ?
C3 Fe1 C4 41.7(4) . . ?
C3 Fe1 C19 173.7(4) . . ?
C3 Fe1 C1A 145.6(4) . . ?
C4 Fe1 C6 69.1(3) . . ?
C4 Fe1 C2 68.9(3) . . ?
C4 Fe1 C5 40.9(3) . . ?
C4 Fe1 C19 144.6(4) . . ?
C4 Fe1 C1A 114.4(4) . . ?
C18 Fe1 C6 115.1(3) . . ?
C18 Fe1 C2 111.3(3) . . ?
C18 Fe1 C5 144.9(4) . . ?
C18 Fe1 C3 134.8(4) . . ?
C18 Fe1 C4 174.2(4) . . ?
C18 Fe1 C19 39.0(3) . . ?
C18 Fe1 C1A 66.1(4) . . ?
C19 Fe1 C6 110.6(3) . . ?
C19 Fe1 C5 114.9(4) . . ?
C19 Fe1 C1A 38.6(3) . . ?
C1B Fe1 C6 171.2(4) . . ?
C1B Fe1 C2 146.5(4) . . ?
C1B Fe1 C5 131.9(4) . . ?
C1B Fe1 C3 114.7(4) . . ?
C1B Fe1 C4 108.5(4) . . ?
C1B Fe1 C18 67.9(4) . . ?
C1B Fe1 C19 66.0(4) . . ?
C1B Fe1 C1A 39.4(4) . . ?
C1B Fe1 C1C 42.4(4) . . ?
C1C Fe1 C6 145.1(4) . . ?
C1C Fe1 C2 114.1(4) . . ?
C1C Fe1 C5 173.4(4) . . ?
C1C Fe1 C3 108.8(4) . . ?
C1C Fe1 C4 133.9(4) . . ?
C1C Fe1 C18 40.4(4) . . ?
C1C Fe1 C19 67.2(4) . . ?
C1C Fe1 C1A 68.4(5) . . ?
C12 Si1 S1 107.9(2) . . ?
C6 Si1 S1 111.4(2) . . ?
C6 Si1 C12 92.3(3) . . ?
C6 Si1 C1 117.2(3) . . ?
C1 Si1 S1 109.2(2) . . ?
C1 Si1 C12 117.8(3) . . ?
Si1 S1 H1 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C1 111.6(5) . . ?
C1 C11 H11A 109.3 . . ?
C1 C11 H11B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C11 C10 C9 111.7(5) . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C12 C13 C14 120.3(7) . . ?
C12 C13 C2 113.9(6) . . ?
C14 C13 C2 125.7(7) . . ?
C13 C12 Si1 110.0(5) . . ?
C17 C12 Si1 132.2(6) . . ?
C17 C12 C13 117.8(7) . . ?
Si1 C6 Fe1 125.5(3) . . ?
C2 C6 Fe1 68.8(4) . . ?
C2 C6 Si1 107.9(5) . . ?
C5 C6 Fe1 69.6(4) . . ?
C5 C6 Si1 144.8(6) . . ?
C5 C6 C2 107.2(6) . . ?
Si1 C1 H1A 107.0 . . ?
C11 C1 Si1 113.8(4) . . ?
C11 C1 H1A 107.0 . . ?
C7 C1 Si1 111.1(5) . . ?
C7 C1 C11 110.6(5) . . ?
C7 C1 H1A 107.0 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C10 C9 C8 110.4(5) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C13 C2 Fe1 124.1(5) . . ?
C6 C2 Fe1 69.7(4) . . ?
C6 C2 C13 115.7(6) . . ?
C3 C2 Fe1 69.1(4) . . ?
C3 C2 C13 135.3(7) . . ?
C3 C2 C6 108.8(7) . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
Fe1 C5 H5 127.4 . . ?
C6 C5 Fe1 69.3(4) . . ?
C6 C5 H5 126.1 . . ?
C4 C5 Fe1 68.8(4) . . ?
C4 C5 C6 107.9(7) . . ?
C4 C5 H5 126.1 . . ?
C12 C17 C16 122.0(7) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
Fe1 C3 H3 125.7 . . ?
C2 C3 Fe1 70.2(4) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(6) . . ?
C4 C3 Fe1 69.5(5) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 126.6 . . ?
C5 C4 Fe1 70.3(4) . . ?
C5 C4 C3 108.5(6) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 Fe1 68.8(4) . . ?
C3 C4 H4 125.8 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C9 C8 C7 112.0(6) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C1 C7 C8 111.2(6) . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
Fe1 C18 H18 125.6 . . ?
C19 C18 Fe1 71.5(5) . . ?
C19 C18 H18 125.4 . . ?
C19 C18 C1C 109.2(8) . . ?
C1C C18 Fe1 69.0(5) . . ?
C1C C18 H18 125.4 . . ?
Fe1 C19 H19 125.7 . . ?
C18 C19 Fe1 69.5(5) . . ?
C18 C19 H19 124.8 . . ?
C18 C19 C1A 110.4(9) . . ?
C1A C19 Fe1 71.7(5) . . ?
C1A C19 H19 124.8 . . ?
Fe1 C1A H1AA 128.0 . . ?
C19 C1A Fe1 69.8(5) . . ?
C19 C1A H1AA 126.3 . . ?
C19 C1A C1B 107.4(9) . . ?
C1B C1A Fe1 67.4(5) . . ?
C1B C1A H1AA 126.3 . . ?
Fe1 C1B H1B 123.7 . . ?
C1A C1B Fe1 73.2(5) . . ?
C1A C1B H1B 125.8 . . ?
C1A C1B C1C 108.5(8) . . ?
C1C C1B Fe1 68.9(5) . . ?
C1C C1B H1B 125.8 . . ?
Fe1 C1C H1C 124.8 . . ?
C18 C1C Fe1 70.5(5) . . ?
C18 C1C C1B 104.6(8) . . ?
C18 C1C H1C 127.7 . . ?
C1B C1C Fe1 68.6(5) . . ?
C1B C1C H1C 127.7 . . ?

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 C6 C2 C13 119.0(6) . . . . ?
Fe1 C6 C2 C3 -58.1(5) . . . . ?
Fe1 C6 C5 C4 58.2(5) . . . . ?
Fe1 C2 C3 C4 -59.7(5) . . . . ?
Fe1 C5 C4 C3 58.4(5) . . . . ?
Fe1 C3 C4 C5 -59.4(5) . . . . ?
Fe1 C18 C19 C1A -60.1(7) . . . . ?
Fe1 C18 C1C C1B 60.6(6) . . . . ?
Fe1 C19 C1A C1B -57.0(7) . . . . ?
Fe1 C1A C1B C1C -60.2(7) . . . . ?
Fe1 C1B C1C C18 -61.9(6) . . . . ?
Si1 C12 C17 C16 175.3(6) . . . . ?
Si1 C6 C2 Fe1 -121.9(4) . . . . ?
Si1 C6 C2 C13 -2.9(7) . . . . ?
Si1 C6 C2 C3 179.9(5) . . . . ?
Si1 C6 C5 Fe1 123.2(9) . . . . ?
Si1 C6 C5 C4 -178.6(7) . . . . ?
Si1 C1 C7 C8 -177.6(5) . . . . ?
S1 Si1 C12 C13 109.8(5) . . . . ?
S1 Si1 C12 C17 -67.1(7) . . . . ?
S1 Si1 C6 Fe1 177.0(3) . . . . ?
S1 Si1 C6 C2 -106.6(4) . . . . ?
S1 Si1 C6 C5 71.3(9) . . . . ?
S1 Si1 C1 C11 60.1(5) . . . . ?
S1 Si1 C1 C7 -65.5(5) . . . . ?
C11 C10 C9 C8 -55.0(8) . . . . ?
C11 C1 C7 C8 55.0(8) . . . . ?
C10 C11 C1 Si1 178.0(4) . . . . ?
C10 C11 C1 C7 -56.1(7) . . . . ?
C10 C9 C8 C7 54.4(8) . . . . ?
C13 C12 C17 C16 -1.3(10) . . . . ?
C13 C14 C15 C16 -1.4(11) . . . . ?
C13 C2 C3 Fe1 -117.9(8) . . . . ?
C13 C2 C3 C4 -177.6(7) . . . . ?
C12 Si1 C6 Fe1 -72.8(5) . . . . ?
C12 Si1 C6 C2 3.6(5) . . . . ?
C12 Si1 C6 C5 -178.5(9) . . . . ?
C12 Si1 C1 C11 -63.3(5) . . . . ?
C12 Si1 C1 C7 171.1(4) . . . . ?
C12 C13 C14 C15 -0.5(11) . . . . ?
C12 C13 C2 Fe1 82.2(7) . . . . ?
C12 C13 C2 C6 0.2(8) . . . . ?
C12 C13 C2 C3 176.4(7) . . . . ?
C6 Si1 C12 C13 -3.6(5) . . . . ?
C6 Si1 C12 C17 179.5(7) . . . . ?
C6 Si1 C1 C11 -172.1(4) . . . . ?
C6 Si1 C1 C7 62.3(5) . . . . ?
C6 C2 C3 Fe1 58.5(5) . . . . ?
C6 C2 C3 C4 -1.2(8) . . . . ?
C6 C5 C4 Fe1 -58.5(5) . . . . ?
C6 C5 C4 C3 -0.1(8) . . . . ?
C1 Si1 C12 C13 -126.2(5) . . . . ?
C1 Si1 C12 C17 56.9(8) . . . . ?
C1 Si1 C6 Fe1 50.2(5) . . . . ?
C1 Si1 C6 C2 126.6(5) . . . . ?
C1 Si1 C6 C5 -55.4(10) . . . . ?
C1 C11 C10 C9 56.4(7) . . . . ?
C9 C8 C7 C1 -55.0(8) . . . . ?
C14 C13 C12 Si1 -175.5(5) . . . . ?
C14 C13 C12 C17 1.9(10) . . . . ?
C14 C13 C2 Fe1 -99.8(8) . . . . ?
C14 C13 C2 C6 178.2(6) . . . . ?
C14 C13 C2 C3 -5.6(13) . . . . ?
C2 C13 C12 Si1 2.6(7) . . . . ?
C2 C13 C12 C17 179.9(6) . . . . ?
C2 C13 C14 C15 -178.4(7) . . . . ?
C2 C6 C5 Fe1 -58.8(4) . . . . ?
C2 C6 C5 C4 -0.6(8) . . . . ?
C2 C3 C4 Fe1 60.1(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C15 C16 C17 C12 -0.5(11) . . . . ?
C5 C6 C2 Fe1 59.3(5) . . . . ?
C5 C6 C2 C13 178.3(6) . . . . ?
C5 C6 C2 C3 1.1(8) . . . . ?
C17 C16 C15 C14 1.9(11) . . . . ?
C18 C19 C1A Fe1 58.8(6) . . . . ?
C18 C19 C1A C1B 1.8(10) . . . . ?
C19 C18 C1C Fe1 -60.5(7) . . . . ?
C19 C18 C1C C1B 0.1(10) . . . . ?
C19 C1A C1B Fe1 58.5(6) . . . . ?
C19 C1A C1B C1C -1.7(11) . . . . ?
C1A C1B C1C Fe1 62.9(7) . . . . ?
C1A C1B C1C C18 1.0(11) . . . . ?
C1C C18 C19 Fe1 59.0(7) . . . . ?
C1C C18 C19 C1A -1.2(10) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.948
_oxdiff_exptl_absorpt_empirical_full_min 0.670
# start Validation Reply Form
_vrf_PLAT230_af250new            
;
PROBLEM: Hirshfeld Test Diff for    S1       --Si1      .       14.9 s.u.  
RESPONSE: The bonding parameters of the sulfur-silicon bond 
are within the normal range. The presence of an S-Si bond can also be 
clearly deduced from the experimental procedure.
;
