# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MW1662
_database_code_depnum_ccdc_archive 'CCDC 2127411'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;ISCR
France
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 05 octobre 2021                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H18 Fe O S'
_chemical_formula_sum            'C14 H18 Fe O S'
_chemical_formula_weight         290.19
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
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                   5.9280(4)
_cell_length_b                   9.8602(7)
_cell_length_c                   22.3535(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1306.59(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.2575
_cell_measurement_theta_max      27.4721
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0942464
_diffrn_orient_matrix_UB_21      -0.0904608
_diffrn_orient_matrix_UB_31      -0.1067283
_diffrn_orient_matrix_UB_12      -0.0839591
_diffrn_orient_matrix_UB_22      -0.0318880
_diffrn_orient_matrix_UB_32      -0.0471125
_diffrn_orient_matrix_UB_13      0.0022448
_diffrn_orient_matrix_UB_23      0.0350418
_diffrn_orient_matrix_UB_33      -0.0277184


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             608
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.925

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX3 2016.9-0        #
# Number of scans            :        2                                        #
# Total number of frames     :      199                                        #
# Total length of scans      :   199.00 (deg.)                                 #
# Rotation speed             :    10.00 sec./deg.                              #
# Total exposition time      :         33.2 min.                               #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Phi     10.0  1.00    34.0   199  199.0    1.9  272.7  264.5   23.0 150.0 #
#  2 Fast     1.0  1.00    34.0   180  180.0    0.0  360.0    0.0   54.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0510
_diffrn_reflns_av_r_equivalents  0.0493
_diffrn_reflns_number            9431
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             2953
_reflns_number_gt                2849
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.993

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.0091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2953
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
Flack x determined using 1129 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(16)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.26040(7) 0.48170(4) 0.32608(2) 0.01549(14) Uani 1 1 d . . . . .
S1 S 0.34416(12) 0.39892(7) 0.46635(3) 0.01485(17) Uani 1 1 d . . . . .
C1 C 0.1799(6) 0.2980(3) 0.28913(12) 0.0259(7) Uani 1 1 d . . . . .
H1 H 0.052469 0.243720 0.298668 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3953(6) 0.2923(4) 0.31726(13) 0.0288(8) Uani 1 1 d . . . . .
H2 H 0.436892 0.233114 0.348930 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5356(6) 0.3893(4) 0.29011(14) 0.0328(8) Uani 1 1 d . . . . .
H3 H 0.688024 0.407364 0.300517 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4111(6) 0.4557(3) 0.24454(13) 0.0295(8) Uani 1 1 d . . . . .
H4 H 0.465824 0.525215 0.218923 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1905(6) 0.4002(3) 0.24396(12) 0.0256(7) Uani 1 1 d . . . . .
H5 H 0.070914 0.426322 0.218110 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3813(5) 0.6214(3) 0.38557(11) 0.0177(6) Uani 1 1 d . . . . .
H6 H 0.535313 0.640713 0.393651 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2428(6) 0.6860(3) 0.34195(12) 0.0219(6) Uani 1 1 d . . . . .
H7 H 0.289189 0.756342 0.315618 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0237(5) 0.6279(3) 0.34439(12) 0.0207(6) Uani 1 1 d . . . . .
H8 H -0.101054 0.652949 0.320131 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0230(5) 0.5249(3) 0.38964(11) 0.0170(6) Uani 1 1 d . . . . .
H9 H -0.101024 0.469308 0.400742 0.020 Uiso 1 1 calc R U . . .
C10 C 0.2446(5) 0.5220(2) 0.41489(11) 0.0148(5) Uani 1 1 d . . . . .
O11 O 0.5957(3) 0.3958(2) 0.45890(9) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.2910(5) 0.4871(3) 0.53824(12) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.4071(6) 0.6242(3) 0.53910(14) 0.0248(7) Uani 1 1 d . . . . .
H13A H 0.333892 0.684667 0.510237 0.037 Uiso 1 1 calc R U . . .
H13B H 0.566250 0.612965 0.528350 0.037 Uiso 1 1 calc R U . . .
H13C H 0.396051 0.663412 0.579271 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0347(5) 0.4989(3) 0.54531(12) 0.0234(6) Uani 1 1 d . . . . .
H14A H -0.000605 0.536315 0.584825 0.035 Uiso 1 1 calc R U . . .
H14B H -0.033884 0.408889 0.541371 0.035 Uiso 1 1 calc R U . . .
H14C H -0.025387 0.558999 0.514240 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3909(6) 0.3916(3) 0.58500(12) 0.0239(7) Uani 1 1 d . . . . .
H15A H 0.553009 0.380891 0.577735 0.036 Uiso 1 1 calc R U . . .
H15B H 0.316834 0.302945 0.582267 0.036 Uiso 1 1 calc R U . . .
H15C H 0.367173 0.429568 0.625017 0.036 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 2.027(2) . ?
Fe1 C3 2.034(3) . ?
Fe1 C2 2.041(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C6 2.044(3) . ?
Fe1 C4 2.046(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C1 2.047(3) . ?
Fe1 C7 2.049(3) . ?
Fe1 C8 2.053(3) . ?
S1 O11 1.501(2) . ?
S1 C10 1.773(3) . ?
S1 C12 1.854(3) . ?
C1 C5 1.428(4) . ?
C1 C2 1.424(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.425(4) . ?
C6 C10 1.431(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.431(4) . ?
C9 H9 0.9500 . ?
C12 C13 1.517(4) . ?
C12 C15 1.527(4) . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C10 Fe1 C3 120.80(13) . . ?
C10 Fe1 C2 106.98(11) . . ?
C3 Fe1 C2 40.36(15) . . ?
C10 Fe1 C9 41.14(11) . . ?
C3 Fe1 C9 156.94(13) . . ?
C2 Fe1 C9 121.83(13) . . ?
C10 Fe1 C6 41.15(11) . . ?
C3 Fe1 C6 106.13(13) . . ?
C2 Fe1 C6 122.83(13) . . ?
C9 Fe1 C6 69.45(12) . . ?
C10 Fe1 C4 156.54(14) . . ?
C3 Fe1 C4 40.68(14) . . ?
C2 Fe1 C4 68.19(13) . . ?
C9 Fe1 C4 161.01(14) . . ?
C6 Fe1 C4 120.71(13) . . ?
C10 Fe1 C5 161.14(13) . . ?
C3 Fe1 C5 68.41(13) . . ?
C2 Fe1 C5 68.49(12) . . ?
C9 Fe1 C5 124.45(13) . . ?
C6 Fe1 C5 156.80(12) . . ?
C4 Fe1 C5 40.55(13) . . ?
C10 Fe1 C1 123.91(11) . . ?
C3 Fe1 C1 68.36(15) . . ?
C2 Fe1 C1 40.78(14) . . ?
C9 Fe1 C1 107.72(13) . . ?
C6 Fe1 C1 160.12(12) . . ?
C4 Fe1 C1 68.38(13) . . ?
C5 Fe1 C1 40.83(12) . . ?
C10 Fe1 C7 68.61(10) . . ?
C3 Fe1 C7 123.35(15) . . ?
C2 Fe1 C7 159.50(15) . . ?
C9 Fe1 C7 68.87(12) . . ?
C6 Fe1 C7 40.76(12) . . ?
C4 Fe1 C7 107.43(13) . . ?
C5 Fe1 C7 122.09(12) . . ?
C1 Fe1 C7 158.15(14) . . ?
C10 Fe1 C8 68.63(11) . . ?
C3 Fe1 C8 160.29(14) . . ?
C2 Fe1 C8 158.36(14) . . ?
C9 Fe1 C8 40.94(11) . . ?
C6 Fe1 C8 68.70(12) . . ?
C4 Fe1 C8 124.32(13) . . ?
C5 Fe1 C8 108.43(12) . . ?
C1 Fe1 C8 122.85(14) . . ?
C7 Fe1 C8 40.53(13) . . ?
O11 S1 C10 105.81(13) . . ?
O11 S1 C12 105.94(12) . . ?
C10 S1 C12 100.66(12) . . ?
C5 C1 C2 107.5(3) . . ?
C5 C1 Fe1 69.56(17) . . ?
C2 C1 Fe1 69.38(18) . . ?
C5 C1 H1 126.2 . . ?
C2 C1 H1 126.2 . . ?
Fe1 C1 H1 126.4 . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe1 69.55(19) . . ?
C1 C2 Fe1 69.84(18) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.3 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Fe1 70.09(18) . . ?
C4 C3 Fe1 70.11(19) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 Fe1 69.21(17) . . ?
C5 C4 Fe1 69.75(16) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe1 69.71(17) . . ?
C1 C5 Fe1 69.62(16) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 107.1(3) . . ?
C7 C6 Fe1 69.78(15) . . ?
C10 C6 Fe1 68.76(15) . . ?
C7 C6 H6 126.5 . . ?
C10 C6 H6 126.5 . . ?
Fe1 C6 H6 126.6 . . ?
C8 C7 C6 108.6(2) . . ?
C8 C7 Fe1 69.88(16) . . ?
C6 C7 Fe1 69.46(15) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.6 . . ?
C7 C8 C9 108.4(3) . . ?
C7 C8 Fe1 69.59(16) . . ?
C9 C8 Fe1 69.24(16) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 127.0 . . ?
C8 C9 C10 106.9(3) . . ?
C8 C9 Fe1 69.82(16) . . ?
C10 C9 Fe1 68.75(15) . . ?
C8 C9 H9 126.6 . . ?
C10 C9 H9 126.6 . . ?
Fe1 C9 H9 126.4 . . ?
C6 C10 C9 109.0(2) . . ?
C6 C10 S1 125.3(2) . . ?
C9 C10 S1 125.1(2) . . ?
C6 C10 Fe1 70.09(15) . . ?
C9 C10 Fe1 70.11(14) . . ?
S1 C10 Fe1 119.08(13) . . ?
C13 C12 C15 111.4(2) . . ?
C13 C12 C14 112.4(3) . . ?
C15 C12 C14 111.2(2) . . ?
C13 C12 S1 110.6(2) . . ?
C15 C12 S1 103.78(18) . . ?
C14 C12 S1 107.08(18) . . ?
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 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C5 C1 C2 C3 0.2(3) . . . . ?
Fe1 C1 C2 C3 -59.2(2) . . . . ?
C5 C1 C2 Fe1 59.3(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
Fe1 C2 C3 C4 -59.8(2) . . . . ?
C1 C2 C3 Fe1 59.3(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
Fe1 C3 C4 C5 -59.2(2) . . . . ?
C2 C3 C4 Fe1 59.8(2) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
Fe1 C4 C5 C1 -59.4(2) . . . . ?
C3 C4 C5 Fe1 58.9(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Fe1 C1 C5 C4 59.4(2) . . . . ?
C2 C1 C5 Fe1 -59.2(2) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
Fe1 C6 C7 C8 59.07(19) . . . . ?
C10 C6 C7 Fe1 -58.87(18) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
Fe1 C7 C8 C9 58.5(2) . . . . ?
C6 C7 C8 Fe1 -58.81(19) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
Fe1 C8 C9 C10 59.01(18) . . . . ?
C7 C8 C9 Fe1 -58.70(19) . . . . ?
C7 C6 C10 C9 0.0(3) . . . . ?
Fe1 C6 C10 C9 -59.52(19) . . . . ?
C7 C6 C10 S1 171.66(19) . . . . ?
Fe1 C6 C10 S1 112.15(19) . . . . ?
C7 C6 C10 Fe1 59.51(17) . . . . ?
C8 C9 C10 C6 -0.2(3) . . . . ?
Fe1 C9 C10 C6 59.51(18) . . . . ?
C8 C9 C10 S1 -171.87(19) . . . . ?
Fe1 C9 C10 S1 -112.18(19) . . . . ?
C8 C9 C10 Fe1 -59.69(18) . . . . ?
O11 S1 C10 C6 -15.4(2) . . . . ?
C12 S1 C10 C6 94.7(2) . . . . ?
O11 S1 C10 C9 154.9(2) . . . . ?
C12 S1 C10 C9 -95.0(2) . . . . ?
O11 S1 C10 Fe1 69.75(18) . . . . ?
C12 S1 C10 Fe1 179.86(15) . . . . ?
O11 S1 C12 C13 54.1(2) . . . . ?
C10 S1 C12 C13 -55.9(2) . . . . ?
O11 S1 C12 C15 -65.5(2) . . . . ?
C10 S1 C12 C15 -175.5(2) . . . . ?
O11 S1 C12 C14 176.85(19) . . . . ?
C10 S1 C12 C14 66.8(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_MW3062
_database_code_depnum_ccdc_archive 'CCDC 2127412'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;ISCR
France
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 23 avril 2021                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H38 Fe O S2 Si2'
_chemical_formula_sum            'C26 H38 Fe O S2 Si2'
_chemical_formula_weight         542.71
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.3403(6)
_cell_length_b                   13.3410(8)
_cell_length_c                   12.3446(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.899(3)
_cell_angle_gamma                90
_cell_volume                     1446.40(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3762
_cell_measurement_theta_min      2.3189
_cell_measurement_theta_max      26.4166
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0919780
_diffrn_orient_matrix_UB_21      0.0661312
_diffrn_orient_matrix_UB_31      -0.0114478
_diffrn_orient_matrix_UB_12      0.0125981
_diffrn_orient_matrix_UB_22      -0.0047574
_diffrn_orient_matrix_UB_32      0.0737375
_diffrn_orient_matrix_UB_13      0.0694547
_diffrn_orient_matrix_UB_23      -0.0487114
_diffrn_orient_matrix_UB_33      -0.0150092


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             576
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.905

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      294                                        #
# Total length of scans      :   294.00 (deg.)                                 #
# Rotation speed             :    10.00 sec./deg.                              #
# Total exposition time      :         49.0 min.                               #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   10.0  1.00    35.0   104  104.0   16.0   14.4  109.3  311.0 150.0 #
#  2 Omega   10.0  1.00    35.0    94   94.0  344.0  254.0  287.0   23.6 150.0 #
#  3 Omega   10.0  1.00    35.0    96   96.0  344.0  251.0  222.0   30.3 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0484
_diffrn_reflns_av_r_equivalents  0.0341
_diffrn_reflns_number            10178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             4769
_reflns_number_gt                4250
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.393
_reflns_Friedel_fraction_max     0.425
_reflns_Friedel_fraction_full    0.502

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+0.0361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4769
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
Flack x determined using 1160 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(14)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.38567(5) 0.61643(3) 0.27123(4) 0.02346(13) Uani 1 1 d . . . . .
S1 S 0.52060(12) 0.38759(7) 0.37617(9) 0.0352(2) Uani 1 1 d . . . . .
S2 S 0.68900(9) 0.61694(8) 0.50379(7) 0.02559(19) Uani 1 1 d . . . . .
Si2 Si 0.64427(12) 0.80025(8) 0.25369(9) 0.0289(2) Uani 1 1 d . . . . .
Si1 Si 0.03361(12) 0.50038(9) 0.11694(9) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.2272(4) 0.5776(3) 0.3448(3) 0.0341(9) Uani 1 1 d . . . . .
H1 H 0.226616 0.517444 0.385913 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3011(4) 0.6689(4) 0.3935(4) 0.0447(12) Uani 1 1 d . . . . .
H2 H 0.358765 0.679394 0.472468 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2747(4) 0.7405(3) 0.3061(4) 0.0446(12) Uani 1 1 d . . . . .
H3 H 0.309994 0.807827 0.315049 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1852(4) 0.6939(3) 0.2015(4) 0.0345(10) Uani 1 1 d . . . . .
H4 H 0.151272 0.725382 0.128080 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1540(4) 0.5921(3) 0.2235(3) 0.0279(9) Uani 1 1 d . . . . .
C6 C 0.0617(6) 0.5173(5) -0.0242(4) 0.0677(17) Uani 1 1 d . . . . .
H6A H 0.164883 0.496210 -0.017444 0.102 Uiso 1 1 calc R U . . .
H6B H 0.047796 0.588118 -0.046551 0.102 Uiso 1 1 calc R U . . .
H6C H -0.012750 0.476610 -0.082837 0.102 Uiso 1 1 calc R U . . .
C7 C -0.1703(4) 0.5271(3) 0.0969(4) 0.0468(12) Uani 1 1 d . . . . .
H7A H -0.234026 0.471707 0.054689 0.070 Uiso 1 1 calc R U . . .
H7B H -0.201574 0.589383 0.053062 0.070 Uiso 1 1 calc R U . . .
H7C H -0.182317 0.534246 0.172335 0.070 Uiso 1 1 calc R U . . .
C8 C 0.0837(5) 0.3713(3) 0.1737(5) 0.0624(15) Uani 1 1 d . . . . .
H8A H 0.020099 0.322823 0.118430 0.094 Uiso 1 1 calc R U . . .
H8B H 0.066158 0.364628 0.247301 0.094 Uiso 1 1 calc R U . . .
H8C H 0.191172 0.358251 0.185433 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5363(4) 0.4997(3) 0.3040(3) 0.0230(7) Uani 1 1 d . . . . .
C10 C 0.4700(4) 0.5153(3) 0.1834(3) 0.0246(8) Uani 1 1 d . . . . .
H10 H 0.412674 0.467277 0.129077 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5030(3) 0.6136(3) 0.1575(3) 0.0229(7) Uani 1 1 d . . . . .
H11 H 0.472425 0.641734 0.082315 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5899(4) 0.6651(3) 0.2614(3) 0.0232(8) Uani 1 1 d . . . . .
C13 C 0.6119(3) 0.5920(2) 0.3526(3) 0.0215(8) Uani 1 1 d . . . . .
C14 C 0.5580(4) 0.2954(3) 0.2857(3) 0.0273(8) Uani 1 1 d . . . . .
C15 C 0.4787(5) 0.2057(3) 0.2765(3) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.401781 0.199287 0.310358 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5126(5) 0.1256(3) 0.2177(4) 0.0435(10) Uani 1 1 d . . . . .
H16 H 0.461009 0.063665 0.213691 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6200(5) 0.1350(3) 0.1651(3) 0.0389(10) Uani 1 1 d . . . . .
H17 H 0.642316 0.079838 0.124878 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6960(5) 0.2257(3) 0.1709(3) 0.0347(9) Uani 1 1 d . . . . .
H18 H 0.768315 0.233312 0.132901 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6656(4) 0.3049(3) 0.2325(3) 0.0313(9) Uani 1 1 d . . . . .
H19 H 0.719164 0.366327 0.238084 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8250(5) 0.8073(4) 0.2205(4) 0.0481(12) Uani 1 1 d . . . . .
H20A H 0.843632 0.876814 0.203481 0.072 Uiso 1 1 calc R U . . .
H20B H 0.816247 0.765054 0.153551 0.072 Uiso 1 1 calc R U . . .
H20C H 0.909932 0.783551 0.287057 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6622(4) 0.8737(3) 0.3862(3) 0.0340(9) Uani 1 1 d . . . . .
H21A H 0.689102 0.943210 0.375834 0.051 Uiso 1 1 calc R U . . .
H21B H 0.741966 0.844160 0.452161 0.051 Uiso 1 1 calc R U . . .
H21C H 0.565110 0.872428 0.400229 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4923(5) 0.8545(3) 0.1267(4) 0.0525(14) Uani 1 1 d . . . . .
H22A H 0.394124 0.850442 0.138899 0.079 Uiso 1 1 calc R U . . .
H22B H 0.486892 0.816807 0.057297 0.079 Uiso 1 1 calc R U . . .
H22C H 0.516055 0.924831 0.117217 0.079 Uiso 1 1 calc R U . . .
O23 O 0.6146(3) 0.54474(19) 0.5615(2) 0.0355(7) Uani 1 1 d . . . . .
C24 C 0.8896(4) 0.5754(3) 0.5406(3) 0.0362(10) Uani 1 1 d . . . . .
C25 C 0.9003(5) 0.4695(4) 0.4995(4) 0.0630(16) Uani 1 1 d . . . . .
H25A H 0.863518 0.468250 0.415091 0.095 Uiso 1 1 calc R U . . .
H25B H 0.837637 0.424742 0.527826 0.095 Uiso 1 1 calc R U . . .
H25C H 1.006479 0.447110 0.528974 0.095 Uiso 1 1 calc R U . . .
C26 C 0.9497(5) 0.5794(4) 0.6729(3) 0.0520(13) Uani 1 1 d . . . . .
H26A H 0.894170 0.530922 0.703270 0.078 Uiso 1 1 calc R U . . .
H26B H 0.934881 0.646983 0.698432 0.078 Uiso 1 1 calc R U . . .
H26C H 1.058474 0.562953 0.701500 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9691(5) 0.6510(5) 0.4911(4) 0.0612(15) Uani 1 1 d . . . . .
H27A H 1.078961 0.638077 0.520204 0.092 Uiso 1 1 calc R U . . .
H27B H 0.949232 0.718534 0.513756 0.092 Uiso 1 1 calc R U . . .
H27C H 0.931063 0.645746 0.406846 0.092 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 C13 2.033(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C10 2.049(4) . ?
Fe1 C1 2.050(4) . ?
Fe1 C2 2.051(4) . ?
Fe1 C4 2.053(4) . ?
Fe1 C11 2.055(3) . ?
Fe1 C12 2.057(4) . ?
Fe1 C5 2.065(3) . ?
Fe1 C3 2.075(4) . ?
S1 C9 1.772(4) . ?
S1 C14 1.774(4) . ?
S2 O23 1.501(3) . ?
S2 C13 1.788(3) . ?
S2 C24 1.856(4) . ?
Si2 C21 1.865(4) . ?
Si2 C22 1.866(4) . ?
Si2 C20 1.870(4) . ?
Si2 C12 1.885(4) . ?
Si1 C8 1.859(5) . ?
Si1 C6 1.862(5) . ?
Si1 C5 1.867(4) . ?
Si1 C7 1.870(4) . ?
C1 C2 1.429(6) . ?
C1 C5 1.432(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.434(5) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.420(5) . ?
C9 C13 1.444(5) . ?
C10 C11 1.409(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.450(5) . ?
C14 C19 1.381(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C27 1.501(7) . ?
C24 C25 1.515(6) . ?
C24 C26 1.537(5) . ?
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 . ?

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
C13 Fe1 C9 41.47(13) . . ?
C13 Fe1 C10 68.52(13) . . ?
C9 Fe1 C10 40.60(13) . . ?
C13 Fe1 C1 121.75(14) . . ?
C9 Fe1 C1 105.77(16) . . ?
C10 Fe1 C1 122.26(15) . . ?
C13 Fe1 C2 106.69(15) . . ?
C9 Fe1 C2 121.74(17) . . ?
C10 Fe1 C2 158.17(18) . . ?
C1 Fe1 C2 40.78(16) . . ?
C13 Fe1 C4 159.00(14) . . ?
C9 Fe1 C4 159.08(14) . . ?
C10 Fe1 C4 124.71(16) . . ?
C1 Fe1 C4 67.68(16) . . ?
C2 Fe1 C4 67.17(17) . . ?
C13 Fe1 C11 68.19(13) . . ?
C9 Fe1 C11 68.29(14) . . ?
C10 Fe1 C11 40.16(14) . . ?
C1 Fe1 C11 158.74(14) . . ?
C2 Fe1 C11 159.73(17) . . ?
C4 Fe1 C11 110.18(15) . . ?
C13 Fe1 C12 41.51(13) . . ?
C9 Fe1 C12 70.27(14) . . ?
C10 Fe1 C12 69.23(14) . . ?
C1 Fe1 C12 158.43(14) . . ?
C2 Fe1 C12 122.20(15) . . ?
C4 Fe1 C12 123.22(15) . . ?
C11 Fe1 C12 40.94(13) . . ?
C13 Fe1 C5 158.00(14) . . ?
C9 Fe1 C5 121.35(14) . . ?
C10 Fe1 C5 107.43(14) . . ?
C1 Fe1 C5 40.74(15) . . ?
C2 Fe1 C5 68.60(15) . . ?
C4 Fe1 C5 40.75(15) . . ?
C11 Fe1 C5 123.55(14) . . ?
C12 Fe1 C5 159.24(14) . . ?
C13 Fe1 C3 122.28(14) . . ?
C9 Fe1 C3 157.72(16) . . ?
C10 Fe1 C3 160.83(17) . . ?
C1 Fe1 C3 67.82(17) . . ?
C2 Fe1 C3 39.62(18) . . ?
C4 Fe1 C3 40.26(16) . . ?
C11 Fe1 C3 125.24(18) . . ?
C12 Fe1 C3 107.42(15) . . ?
C5 Fe1 C3 68.64(15) . . ?
C9 S1 C14 101.61(17) . . ?
O23 S2 C13 106.76(15) . . ?
O23 S2 C24 106.47(18) . . ?
C13 S2 C24 102.40(16) . . ?
C21 Si2 C22 110.4(2) . . ?
C21 Si2 C20 110.33(19) . . ?
C22 Si2 C20 106.4(2) . . ?
C21 Si2 C12 113.82(17) . . ?
C22 Si2 C12 105.83(17) . . ?
C20 Si2 C12 109.75(18) . . ?
C8 Si1 C6 111.6(3) . . ?
C8 Si1 C5 109.1(2) . . ?
C6 Si1 C5 109.7(2) . . ?
C8 Si1 C7 109.9(2) . . ?
C6 Si1 C7 108.3(2) . . ?
C5 Si1 C7 108.10(18) . . ?
C2 C1 C5 108.3(4) . . ?
C2 C1 Fe1 69.6(2) . . ?
C5 C1 Fe1 70.2(2) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Fe1 C1 H1 125.9 . . ?
C3 C2 C1 109.0(4) . . ?
C3 C2 Fe1 71.1(3) . . ?
C1 C2 Fe1 69.6(2) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 125.4 . . ?
C2 C3 C4 107.3(4) . . ?
C2 C3 Fe1 69.3(2) . . ?
C4 C3 Fe1 69.1(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 109.7(4) . . ?
C3 C4 Fe1 70.7(2) . . ?
C5 C4 Fe1 70.1(2) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Fe1 C4 H4 125.7 . . ?
C1 C5 C4 105.7(3) . . ?
C1 C5 Si1 127.3(3) . . ?
C4 C5 Si1 126.9(3) . . ?
C1 C5 Fe1 69.1(2) . . ?
C4 C5 Fe1 69.2(2) . . ?
Si1 C5 Fe1 128.72(19) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C13 106.7(3) . . ?
C10 C9 S1 124.7(3) . . ?
C13 C9 S1 128.6(3) . . ?
C10 C9 Fe1 69.9(2) . . ?
C13 C9 Fe1 68.84(18) . . ?
S1 C9 Fe1 124.97(19) . . ?
C11 C10 C9 108.9(3) . . ?
C11 C10 Fe1 70.2(2) . . ?
C9 C10 Fe1 69.55(19) . . ?
C11 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
Fe1 C10 H10 126.3 . . ?
C10 C11 C12 110.0(3) . . ?
C10 C11 Fe1 69.7(2) . . ?
C12 C11 Fe1 69.6(2) . . ?
C10 C11 H11 125.0 . . ?
C12 C11 H11 125.0 . . ?
Fe1 C11 H11 127.4 . . ?
C11 C12 C13 105.0(3) . . ?
C11 C12 Si2 119.4(3) . . ?
C13 C12 Si2 135.5(2) . . ?
C11 C12 Fe1 69.47(18) . . ?
C13 C12 Fe1 68.37(19) . . ?
Si2 C12 Fe1 125.18(18) . . ?
C9 C13 C12 109.3(3) . . ?
C9 C13 S2 123.9(3) . . ?
C12 C13 S2 125.8(2) . . ?
C9 C13 Fe1 69.69(18) . . ?
C12 C13 Fe1 70.11(18) . . ?
S2 C13 Fe1 117.87(17) . . ?
C19 C14 C15 119.6(3) . . ?
C19 C14 S1 124.5(3) . . ?
C15 C14 S1 115.7(3) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C24 C25 113.1(4) . . ?
C27 C24 C26 110.9(4) . . ?
C25 C24 C26 110.3(4) . . ?
C27 C24 S2 107.3(3) . . ?
C25 C24 S2 111.8(3) . . ?
C26 C24 S2 102.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C5 C1 C2 C3 0.7(4) . . . . ?
Fe1 C1 C2 C3 60.4(3) . . . . ?
C5 C1 C2 Fe1 -59.8(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
Fe1 C2 C3 C4 58.8(3) . . . . ?
C1 C2 C3 Fe1 -59.5(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
Fe1 C3 C4 C5 59.4(3) . . . . ?
C2 C3 C4 Fe1 -58.9(3) . . . . ?
C2 C1 C5 C4 -0.4(4) . . . . ?
Fe1 C1 C5 C4 -59.8(2) . . . . ?
C2 C1 C5 Si1 -177.2(3) . . . . ?
Fe1 C1 C5 Si1 123.4(3) . . . . ?
C2 C1 C5 Fe1 59.4(3) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
Fe1 C4 C5 C1 59.7(2) . . . . ?
C3 C4 C5 Si1 176.8(3) . . . . ?
Fe1 C4 C5 Si1 -123.5(3) . . . . ?
C3 C4 C5 Fe1 -59.8(3) . . . . ?
C8 Si1 C5 C1 -23.7(4) . . . . ?
C6 Si1 C5 C1 -146.2(4) . . . . ?
C7 Si1 C5 C1 95.9(4) . . . . ?
C8 Si1 C5 C4 160.2(3) . . . . ?
C6 Si1 C5 C4 37.7(4) . . . . ?
C7 Si1 C5 C4 -80.3(4) . . . . ?
C8 Si1 C5 Fe1 68.4(3) . . . . ?
C6 Si1 C5 Fe1 -54.2(3) . . . . ?
C7 Si1 C5 Fe1 -172.1(2) . . . . ?
C14 S1 C9 C10 45.6(3) . . . . ?
C14 S1 C9 C13 -136.3(3) . . . . ?
C14 S1 C9 Fe1 134.0(2) . . . . ?
C13 C9 C10 C11 0.1(4) . . . . ?
S1 C9 C10 C11 178.6(2) . . . . ?
Fe1 C9 C10 C11 59.3(2) . . . . ?
C13 C9 C10 Fe1 -59.2(2) . . . . ?
S1 C9 C10 Fe1 119.2(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
Fe1 C10 C11 C12 58.0(2) . . . . ?
C9 C10 C11 Fe1 -58.9(2) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
Fe1 C11 C12 C13 59.5(2) . . . . ?
C10 C11 C12 Si2 -177.7(2) . . . . ?
Fe1 C11 C12 Si2 -119.7(2) . . . . ?
C10 C11 C12 Fe1 -58.0(2) . . . . ?
C21 Si2 C12 C11 150.1(3) . . . . ?
C22 Si2 C12 C11 28.6(3) . . . . ?
C20 Si2 C12 C11 -85.7(3) . . . . ?
C21 Si2 C12 C13 -28.7(4) . . . . ?
C22 Si2 C12 C13 -150.2(4) . . . . ?
C20 Si2 C12 C13 95.5(4) . . . . ?
C21 Si2 C12 Fe1 65.5(2) . . . . ?
C22 Si2 C12 Fe1 -55.9(3) . . . . ?
C20 Si2 C12 Fe1 -170.3(2) . . . . ?
C10 C9 C13 C12 0.8(4) . . . . ?
S1 C9 C13 C12 -177.6(3) . . . . ?
Fe1 C9 C13 C12 -59.1(2) . . . . ?
C10 C9 C13 S2 170.5(2) . . . . ?
S1 C9 C13 S2 -7.9(5) . . . . ?
Fe1 C9 C13 S2 110.6(2) . . . . ?
C10 C9 C13 Fe1 59.9(2) . . . . ?
S1 C9 C13 Fe1 -118.5(3) . . . . ?
C11 C12 C13 C9 -1.4(4) . . . . ?
Si2 C12 C13 C9 177.5(3) . . . . ?
Fe1 C12 C13 C9 58.8(2) . . . . ?
C11 C12 C13 S2 -170.8(2) . . . . ?
Si2 C12 C13 S2 8.1(5) . . . . ?
Fe1 C12 C13 S2 -110.6(3) . . . . ?
C11 C12 C13 Fe1 -60.2(2) . . . . ?
Si2 C12 C13 Fe1 118.7(3) . . . . ?
O23 S2 C13 C9 -19.1(3) . . . . ?
C24 S2 C13 C9 92.6(3) . . . . ?
O23 S2 C13 C12 148.9(3) . . . . ?
C24 S2 C13 C12 -99.5(3) . . . . ?
O23 S2 C13 Fe1 64.2(2) . . . . ?
C24 S2 C13 Fe1 175.9(2) . . . . ?
C9 S1 C14 C19 38.8(3) . . . . ?
C9 S1 C14 C15 -145.9(3) . . . . ?
C19 C14 C15 C16 2.4(6) . . . . ?
S1 C14 C15 C16 -173.2(3) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C15 C14 C19 C18 -0.6(6) . . . . ?
S1 C14 C19 C18 174.6(3) . . . . ?
C17 C18 C19 C14 -1.5(6) . . . . ?
O23 S2 C24 C27 -175.9(3) . . . . ?
C13 S2 C24 C27 72.2(3) . . . . ?
O23 S2 C24 C25 59.6(4) . . . . ?
C13 S2 C24 C25 -52.3(4) . . . . ?
O23 S2 C24 C26 -58.8(3) . . . . ?
C13 S2 C24 C26 -170.7(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_MW3041
_database_code_depnum_ccdc_archive 'CCDC 2127413'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;ISCR
France
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 23 avril 2021                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H25 Fe I O S Si'
_chemical_formula_sum            'C17 H25 Fe I O S Si'
_chemical_formula_weight         488.27
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
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                   10.6604(5)
_cell_length_b                   11.6304(6)
_cell_length_c                   15.9593(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1978.71(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5521
_cell_measurement_theta_min      2.5524
_cell_measurement_theta_max      27.3547
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0083233
_diffrn_orient_matrix_UB_21      0.0542290
_diffrn_orient_matrix_UB_31      0.0760882
_diffrn_orient_matrix_UB_12      -0.0226594
_diffrn_orient_matrix_UB_22      0.0663515
_diffrn_orient_matrix_UB_32      -0.0497682
_diffrn_orient_matrix_UB_13      -0.0601880
_diffrn_orient_matrix_UB_23      -0.0166123
_diffrn_orient_matrix_UB_33      0.0052558


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             976
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.623

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      281                                        #
# Total length of scans      :   281.00 (deg.)                                 #
# Rotation speed             :     5.00 sec./deg.                              #
# Total exposition time      :         23.4 min.                               #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega    5.0  1.00    35.0    94   94.0  344.0  254.1  313.9   23.3 150.0 #
#  2 Omega    5.0  1.00    35.0    93   93.0   49.3  320.5  239.1   24.7 150.0 #
#  3 Omega    5.0  1.00    35.0    94   94.0  344.0  254.0   25.5   23.6 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0392
_diffrn_reflns_av_r_equivalents  0.0318
_diffrn_reflns_number            12288
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         27.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             4437
_reflns_number_gt                4192
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.996

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4437
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
Flack x determined using 1704 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(12)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.50259(5) 0.57394(5) 0.36313(4) 0.01559(13) Uani 1 1 d . . . . .
I1 I 0.17588(2) 0.60343(2) 0.43460(2) 0.02239(8) Uani 1 1 d . . . . .
S1 S 0.48894(8) 0.62531(7) 0.56889(6) 0.01504(19) Uani 1 1 d . . . . .
Si1 Si 0.72471(11) 0.42118(11) 0.48425(8) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.6457(4) 0.6900(4) 0.3431(3) 0.0276(10) Uani 1 1 d . . . . .
H1 H 0.720134 0.697776 0.375432 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5301(5) 0.7476(4) 0.3574(3) 0.0292(10) Uani 1 1 d . . . . .
H2 H 0.513532 0.800526 0.401313 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4442(4) 0.7127(4) 0.2952(3) 0.0302(11) Uani 1 1 d . . . . .
H3 H 0.360027 0.738385 0.289877 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5051(5) 0.6327(4) 0.2418(3) 0.0286(11) Uani 1 1 d . . . . .
H4 H 0.469080 0.595208 0.194707 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6295(4) 0.6188(4) 0.2717(3) 0.0278(10) Uani 1 1 d . . . . .
H5 H 0.691500 0.570117 0.247939 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3510(3) 0.5202(3) 0.4296(3) 0.0175(8) Uani 1 1 d . . . . .
C7 C 0.3805(4) 0.4380(3) 0.3662(3) 0.0201(9) Uani 1 1 d . . . . .
H7 H 0.326214 0.413674 0.322414 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5049(4) 0.3989(4) 0.3799(3) 0.0206(8) Uani 1 1 d . . . . .
H8 H 0.547138 0.343652 0.346330 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5578(4) 0.4550(3) 0.4516(3) 0.0176(9) Uani 1 1 d . . . . .
C10 C 0.4600(4) 0.5304(3) 0.4830(3) 0.0146(8) Uani 1 1 d . . . . .
O11 O 0.4116(3) 0.7320(2) 0.5584(2) 0.0219(6) Uani 1 1 d . . . . .
C12 C 0.4206(4) 0.5448(4) 0.6589(3) 0.0183(9) Uani 1 1 d . . . . .
C13 C 0.2854(4) 0.5098(4) 0.6451(3) 0.0222(9) Uani 1 1 d . . . . .
H13A H 0.280896 0.454330 0.598958 0.033 Uiso 1 1 calc R U . . .
H13B H 0.235449 0.577863 0.631040 0.033 Uiso 1 1 calc R U . . .
H13C H 0.252325 0.474536 0.696294 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4322(4) 0.6305(4) 0.7318(3) 0.0255(10) Uani 1 1 d . . . . .
H14A H 0.373856 0.694513 0.722956 0.038 Uiso 1 1 calc R U . . .
H14B H 0.518187 0.660024 0.734303 0.038 Uiso 1 1 calc R U . . .
H14C H 0.411817 0.591643 0.784538 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5027(4) 0.4388(4) 0.6740(3) 0.0305(11) Uani 1 1 d . . . . .
H15A H 0.474883 0.399515 0.725043 0.046 Uiso 1 1 calc R U . . .
H15B H 0.590338 0.462673 0.680443 0.046 Uiso 1 1 calc R U . . .
H15C H 0.495413 0.386405 0.626170 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8195(5) 0.4014(5) 0.3863(3) 0.0462(14) Uani 1 1 d . . . . .
H16A H 0.831783 0.476079 0.359037 0.069 Uiso 1 1 calc R U . . .
H16B H 0.774917 0.349630 0.348052 0.069 Uiso 1 1 calc R U . . .
H16C H 0.901200 0.368194 0.400555 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7234(5) 0.2789(4) 0.5395(4) 0.0414(14) Uani 1 1 d . . . . .
H17A H 0.809898 0.253600 0.549335 0.062 Uiso 1 1 calc R U . . .
H17B H 0.679905 0.221995 0.504781 0.062 Uiso 1 1 calc R U . . .
H17C H 0.679883 0.286700 0.593279 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8029(4) 0.5331(4) 0.5496(3) 0.0305(11) Uani 1 1 d . . . . .
H18A H 0.890022 0.510382 0.560283 0.046 Uiso 1 1 calc R U . . .
H18B H 0.758305 0.540838 0.602962 0.046 Uiso 1 1 calc R U . . .
H18C H 0.801637 0.606773 0.519845 0.046 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.031(4) . ?
Fe1 C10 2.030(4) . ?
Fe1 C3 2.041(4) . ?
Fe1 C2 2.043(4) . ?
Fe1 C7 2.048(4) . ?
Fe1 C4 2.053(4) . ?
Fe1 C8 2.053(4) . ?
Fe1 C5 2.057(4) . ?
Fe1 C9 2.063(4) . ?
Fe1 C1 2.063(4) . ?
I1 C6 2.104(4) . ?
S1 O11 1.499(3) . ?
S1 C10 1.787(4) . ?
S1 C12 1.863(4) . ?
Si1 C18 1.864(5) . ?
Si1 C16 1.876(5) . ?
Si1 C17 1.875(5) . ?
Si1 C9 1.896(4) . ?
C1 C5 1.419(6) . ?
C1 C2 1.421(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.427(6) . ?
C6 C10 1.445(5) . ?
C7 C8 1.420(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.451(5) . ?
C12 C13 1.514(6) . ?
C12 C15 1.531(6) . ?
C12 C14 1.536(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C6 Fe1 C10 41.69(16) . . ?
C6 Fe1 C3 106.15(17) . . ?
C10 Fe1 C3 129.03(18) . . ?
C6 Fe1 C2 116.22(18) . . ?
C10 Fe1 C2 108.74(18) . . ?
C3 Fe1 C2 40.41(19) . . ?
C6 Fe1 C7 40.96(16) . . ?
C10 Fe1 C7 69.08(16) . . ?
C3 Fe1 C7 115.40(18) . . ?
C2 Fe1 C7 148.80(18) . . ?
C6 Fe1 C4 127.22(18) . . ?
C10 Fe1 C4 166.98(18) . . ?
C3 Fe1 C4 40.52(19) . . ?
C2 Fe1 C4 68.09(19) . . ?
C7 Fe1 C4 106.69(18) . . ?
C6 Fe1 C8 68.71(15) . . ?
C10 Fe1 C8 68.45(16) . . ?
C3 Fe1 C8 148.93(19) . . ?
C2 Fe1 C8 169.80(18) . . ?
C7 Fe1 C8 40.50(15) . . ?
C4 Fe1 C8 116.90(18) . . ?
C6 Fe1 C5 166.31(18) . . ?
C10 Fe1 C5 151.49(18) . . ?
C3 Fe1 C5 67.84(19) . . ?
C2 Fe1 C5 67.8(2) . . ?
C7 Fe1 C5 129.10(19) . . ?
C4 Fe1 C5 40.39(18) . . ?
C8 Fe1 C5 109.63(18) . . ?
C6 Fe1 C9 70.30(16) . . ?
C10 Fe1 C9 41.51(15) . . ?
C3 Fe1 C9 168.77(19) . . ?
C2 Fe1 C9 130.75(19) . . ?
C7 Fe1 C9 69.36(16) . . ?
C4 Fe1 C9 149.91(18) . . ?
C8 Fe1 C9 40.76(16) . . ?
C5 Fe1 C9 117.94(17) . . ?
C6 Fe1 C1 150.53(18) . . ?
C10 Fe1 C1 118.34(17) . . ?
C3 Fe1 C1 68.02(18) . . ?
C2 Fe1 C1 40.49(19) . . ?
C7 Fe1 C1 168.27(18) . . ?
C4 Fe1 C1 68.09(18) . . ?
C8 Fe1 C1 131.31(17) . . ?
C5 Fe1 C1 40.31(18) . . ?
C9 Fe1 C1 109.51(17) . . ?
O11 S1 C10 109.32(18) . . ?
O11 S1 C12 106.68(18) . . ?
C10 S1 C12 102.34(18) . . ?
C18 Si1 C16 108.1(2) . . ?
C18 Si1 C17 110.9(2) . . ?
C16 Si1 C17 106.7(3) . . ?
C18 Si1 C9 115.38(19) . . ?
C16 Si1 C9 107.6(2) . . ?
C17 Si1 C9 107.8(2) . . ?
C5 C1 C2 107.3(4) . . ?
C5 C1 Fe1 69.6(2) . . ?
C2 C1 Fe1 69.0(2) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Fe1 C1 H1 126.6 . . ?
C3 C2 C1 108.4(4) . . ?
C3 C2 Fe1 69.8(3) . . ?
C1 C2 Fe1 70.5(2) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.5 . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 Fe1 69.8(3) . . ?
C4 C3 Fe1 70.2(3) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C4 C5 107.5(4) . . ?
C3 C4 Fe1 69.3(3) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 70.1(2) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 107.2(3) . . ?
C7 C6 Fe1 70.2(2) . . ?
C10 C6 Fe1 69.1(2) . . ?
C7 C6 I1 122.0(3) . . ?
C10 C6 I1 130.8(3) . . ?
Fe1 C6 I1 125.74(19) . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 68.9(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.8 . . ?
C7 C8 C9 110.2(4) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 Fe1 70.0(2) . . ?
C7 C8 H8 124.9 . . ?
C9 C8 H8 124.9 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 105.6(3) . . ?
C8 C9 Si1 119.6(3) . . ?
C10 C9 Si1 134.9(3) . . ?
C8 C9 Fe1 69.3(2) . . ?
C10 C9 Fe1 68.1(2) . . ?
Si1 C9 Fe1 126.5(2) . . ?
C6 C10 C9 108.9(3) . . ?
C6 C10 S1 129.9(3) . . ?
C9 C10 S1 120.9(3) . . ?
C6 C10 Fe1 69.2(2) . . ?
C9 C10 Fe1 70.4(2) . . ?
S1 C10 Fe1 122.0(2) . . ?
C13 C12 C15 110.5(4) . . ?
C13 C12 C14 111.2(3) . . ?
C15 C12 C14 111.0(4) . . ?
C13 C12 S1 113.2(3) . . ?
C15 C12 S1 107.6(3) . . ?
C14 C12 S1 103.1(3) . . ?
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 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C5 C1 C2 C3 -0.4(5) . . . . ?
Fe1 C1 C2 C3 -59.7(3) . . . . ?
C5 C1 C2 Fe1 59.3(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
Fe1 C2 C3 C4 -59.9(3) . . . . ?
C1 C2 C3 Fe1 60.2(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Fe1 C3 C4 C5 -59.8(3) . . . . ?
C2 C3 C4 Fe1 59.7(3) . . . . ?
C3 C4 C5 C1 -0.1(5) . . . . ?
Fe1 C4 C5 C1 -59.5(3) . . . . ?
C3 C4 C5 Fe1 59.4(3) . . . . ?
C2 C1 C5 C4 0.3(5) . . . . ?
Fe1 C1 C5 C4 59.2(3) . . . . ?
C2 C1 C5 Fe1 -59.0(3) . . . . ?
C10 C6 C7 C8 -0.4(4) . . . . ?
Fe1 C6 C7 C8 59.1(3) . . . . ?
I1 C6 C7 C8 179.5(3) . . . . ?
C10 C6 C7 Fe1 -59.4(3) . . . . ?
I1 C6 C7 Fe1 120.5(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
Fe1 C7 C8 C9 58.3(3) . . . . ?
C6 C7 C8 Fe1 -58.4(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
Fe1 C8 C9 C10 58.6(3) . . . . ?
C7 C8 C9 Si1 -179.1(3) . . . . ?
Fe1 C8 C9 Si1 -121.1(3) . . . . ?
C7 C8 C9 Fe1 -58.0(3) . . . . ?
C18 Si1 C9 C8 158.0(3) . . . . ?
C16 Si1 C9 C8 37.3(4) . . . . ?
C17 Si1 C9 C8 -77.5(4) . . . . ?
C18 Si1 C9 C10 -21.6(5) . . . . ?
C16 Si1 C9 C10 -142.4(4) . . . . ?
C17 Si1 C9 C10 102.9(4) . . . . ?
C18 Si1 C9 Fe1 73.0(3) . . . . ?
C16 Si1 C9 Fe1 -47.8(3) . . . . ?
C17 Si1 C9 Fe1 -162.5(3) . . . . ?
C7 C6 C10 C9 0.7(4) . . . . ?
Fe1 C6 C10 C9 -59.4(3) . . . . ?
I1 C6 C10 C9 -179.2(3) . . . . ?
C7 C6 C10 S1 175.0(3) . . . . ?
Fe1 C6 C10 S1 114.9(3) . . . . ?
I1 C6 C10 S1 -4.9(6) . . . . ?
C7 C6 C10 Fe1 60.1(3) . . . . ?
I1 C6 C10 Fe1 -119.8(3) . . . . ?
C8 C9 C10 C6 -0.8(4) . . . . ?
Si1 C9 C10 C6 178.9(3) . . . . ?
Fe1 C9 C10 C6 58.6(3) . . . . ?
C8 C9 C10 S1 -175.7(3) . . . . ?
Si1 C9 C10 S1 4.0(6) . . . . ?
Fe1 C9 C10 S1 -116.3(3) . . . . ?
C8 C9 C10 Fe1 -59.4(3) . . . . ?
Si1 C9 C10 Fe1 120.3(4) . . . . ?
O11 S1 C10 C6 -25.7(4) . . . . ?
C12 S1 C10 C6 87.1(4) . . . . ?
O11 S1 C10 C9 148.0(3) . . . . ?
C12 S1 C10 C9 -99.2(3) . . . . ?
O11 S1 C10 Fe1 63.0(3) . . . . ?
C12 S1 C10 Fe1 175.8(2) . . . . ?
O11 S1 C12 C13 60.7(3) . . . . ?
C10 S1 C12 C13 -54.0(3) . . . . ?
O11 S1 C12 C15 -176.8(3) . . . . ?
C10 S1 C12 C15 68.4(3) . . . . ?
O11 S1 C12 C14 -59.5(3) . . . . ?
C10 S1 C12 C14 -174.3(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


