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

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

data_FeigeF200507
_database_code_depnum_ccdc_archive 'CCDC 2127793'
loop_
_audit_author_name
_audit_author_address
'Simon Grabowsky'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_date             2021-12-02T20:43:57-00:00

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

_chemical_formula_moiety         'C12 H1 F27.025 O3 Si1'
_chemical_formula_sum            'C12 H F27.02 O3 Si'
_chemical_formula_weight         734.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_Int_Tables_number      147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   10.4987(3)
_cell_length_b                   10.4987(3)
_cell_length_c                   11.6734(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1114.29(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      34.64
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    2.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708

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

_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.966

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

_diffrn_ambient_temperature      120.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_number            53400
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             2264
_reflns_number_gt                1881
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+0.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2264
_refine_ls_number_parameters     336
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.034
_olex2_refinement_description    
;
        1. Twinned data refinement
 Scales: 0.501(4)
 0.499(4)
        2. Restrained distances
 Si1-H1 = Si1A-H1A
 1.458 with sigma of 0.05
 F2A-C2A \\sim F1A-C2A \\sim F3A-C2A
 with sigma of 0.02
 C4-C1 \\sim C2A-C1A \\sim C3A-C1A
 with sigma of 0.02
 F6A-C3A \\sim F5A-C3A \\sim F4A-C3A
 with sigma of 0.02
 C3-C1 \\sim C4A-C1A \\sim C2B-C1
 with sigma of 0.02
 F9-C4 \\sim F7-C4 \\sim F8-C4
 with sigma of 0.02
 C7-C1 \\sim C2A-C1A \\sim C2B-C1 \\sim C6-C1A \\sim C4A-C1A \\sim C4-C1 \\sim
        C5-C1 \\sim C3-C1 \\sim C3A-C1A
 with sigma of 0.002
 Si1A-O1A \\sim Si1-O1
 with sigma of 0.02
 F6-C3 \\sim F5-C3 \\sim F4-C3
 with sigma of 0.02
 F1-C2B \\sim F2-C2B \\sim F3-C2B
 with sigma of 0.02
 Si1A-H1A \\sim Si1-H1
 with sigma of 0.01
        3. Rigid bond restraints
 Si1A, O1A, C1A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F10, C7, F4A, F1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F11, C6, F2A, F9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, O1, Si1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C3A, F6A, F5A, F4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F6, C3, F5, F4
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.006
 F13, C5, F14, F12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
F1 \\sim F1A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
        0.08 within 1.7A
C1 \\sim C1A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 1.7A
O1 \\sim O1A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 1.7A
C3 \\sim C3A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 1.7A
C4A \\sim C4: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 1.7A
C2B \\sim C2A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 1.7A
Uanis(F6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
        0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9A) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.005 and sigma for
        terminal atoms of 0.01
Uanis(C4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.015
Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C3A) \\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.01
Uanis(F7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(F12) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(F14) \\sim Ueq: with sigma of
        0.01 and sigma for terminal atoms of 0.02
Uanis(F10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        Uiso(H1A) = Uiso(H1)
        5. Others
 1*[Sof(C3)+Sof(F4)+Sof(F5)+Sof(F6)+Sof(C4)+Sof(F7)+Sof(F8)+Sof(C2B)+Sof(F1)+
 Sof(F2)+Sof(F3)]+1*[Sof(C2A)+Sof(F3A)+Sof(C3A)+Sof(F5A)+Sof(F6A)+Sof(C4A)+
 Sof(F7A)+Sof(F8A)+Sof(F9A)]+1*[Sof(C6)+Sof(C7)+Sof(F10)+Sof(F11)+Sof(F12)+
 Sof(F13)+Sof(F14)+Sof(C5)]=1 with esd of 0.0001
 Sof(C3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(C2B)=Sof(F1)=
 Sof(F2)=Sof(F3)=FVAR(1)
 Sof(C2A)=Sof(F3A)=Sof(C3A)=Sof(F5A)=Sof(F6A)=Sof(C4A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=FVAR(2)
 Sof(C6)=Sof(C7)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(C5)=FVAR(3)
 Sof(O1A)=Sof(C1A)=1-FVAR(4)
 Sof(O1)=Sof(C1)=FVAR(4)
 Fixed Sof: Si1A(0.16667) F1A(0.55326) F2A(0.55326) F9(0.55326) Si1(0.16667)
 F4A(0.55326) H1A(0.16667) H1(0.16667)
 Fixed X: C5(0.614341)
 Fixed Y: C5(0.63362)
 Fixed Z: C5(0.85155)
;

#----------------------------------------------------------------------------#
#                          TWINNING                                          #
#----------------------------------------------------------------------------#

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.501(4)
2 0.499(4)

#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Si1A Si 0.666667 0.333333 0.69537(15) 0.0291(3) Uani 0.5 3 d DS TU P A 2
O1A O 0.6401(7) 0.4626(7) 0.7429(11) 0.0279(12) Uani 0.561(18) 1 d D U P A 2
C1A C 0.7050(6) 0.6154(7) 0.7380(6) 0.0332(10) Uani 0.561(18) 1 d D U P A 2
C2A C 0.8048(7) 0.6663(7) 0.6306(5) 0.0363(11) Uani 0.458(3) 1 d D U P A 2
F1A F 0.7332(4) 0.5774(7) 0.5477(3) 0.1030(17) Uani 0.5533 1 d D U P A 2
F2A F 0.9142(7) 0.6507(9) 0.6442(8) 0.0687(15) Uani 0.5533 1 d D . P A 2
F3A F 0.8302(5) 0.7963(5) 0.6045(5) 0.0815(15) Uani 0.458(3) 1 d D . P A 2
C3 C 0.5750(7) 0.6392(7) 0.7784(8) 0.0653(15) Uani 0.446(2) 1 d D U P A 1
F4 F 0.4709(7) 0.5674(7) 0.6979(7) 0.0864(15) Uani 0.446(2) 1 d D U P A 1
F5 F 0.5150(6) 0.6011(6) 0.8814(5) 0.0834(13) Uani 0.446(2) 1 d D U P A 1
F6 F 0.6229(6) 0.7840(5) 0.7690(5) 0.0577(17) Uani 0.446(2) 1 d D U P A 1
C4 C 0.8028(11) 0.6625(12) 0.8696(8) 0.055(2) Uani 0.446(2) 1 d D U P A 1
F7 F 0.7308(5) 0.5696(4) 0.9545(3) 0.0715(12) Uani 0.446(2) 1 d D . P A 1
F8 F 0.8284(6) 0.7933(6) 0.9050(4) 0.0764(14) Uani 0.446(2) 1 d D . P A 1
F9 F 0.9264(3) 0.6679(4) 0.8475(4) 0.0616(9) Uani 0.5533 1 d D U P A 1
Si1 Si 0.666667 0.333333 0.80339(14) 0.0294(3) Uani 0.5 3 d DS TU P A 1
O1 O 0.6371(11) 0.4547(10) 0.7608(15) 0.0347(17) Uani 0.439(18) 1 d D U P A 1
C1 C 0.7001(7) 0.6032(9) 0.7640(7) 0.0302(12) Uani 0.439(18) 1 d D U P A 1
C2B C 0.7921(8) 0.6863(9) 0.6576(6) 0.0487(14) Uani 0.446(2) 1 d D U P A 1
F1 F 0.7129(9) 0.6693(7) 0.5617(5) 0.105(2) Uani 0.446(2) 1 d D U P A 1
F2 F 0.8846(14) 0.6455(15) 0.6302(10) 0.110(3) Uani 0.446(2) 1 d D . P A 1
F3 F 0.8887(5) 0.8306(4) 0.6754(5) 0.0705(12) Uani 0.446(2) 1 d D U P A 1
C3A C 0.5747(5) 0.6447(6) 0.7329(6) 0.0541(13) Uani 0.458(3) 1 d D U P A 2
F4A F 0.5072(5) 0.5987(6) 0.6354(5) 0.0928(13) Uani 0.5533 1 d D U P A 2
F5A F 0.4754(5) 0.5741(6) 0.8107(8) 0.0801(17) Uani 0.458(3) 1 d D U P A 2
F6A F 0.6232(7) 0.7845(6) 0.7123(7) 0.0790(18) Uani 0.458(3) 1 d D U P A 2
C4A C 0.7953(13) 0.6838(13) 0.8485(8) 0.059(2) Uani 0.458(3) 1 d D U P A 2
F7A F 0.7174(6) 0.6637(7) 0.9373(4) 0.0872(16) Uani 0.458(3) 1 d . U P A 2
F8A F 0.8781(7) 0.8270(5) 0.8410(5) 0.0855(15) Uani 0.458(3) 1 d . U P A 2
F9A F 0.8802(5) 0.6258(4) 0.8727(3) 0.0497(8) Uani 0.458(3) 1 d . U P A 2
H1A H 0.666667 0.333333 0.579(2) 0.063(10) Uiso 0.5 3 d DS . P B 2
H1 H 0.666667 0.333333 0.920(2) 0.063(10) Uiso 0.5 3 d DS . P C 1
C6 C 0.869(2) 0.6992(17) 0.7678(15) 0.062(5) Uani 0.096(2) 1 d . U P D 3
C7 C 0.661(3) 0.664(3) 0.607(3) 0.077(7) Uani 0.096(2) 1 d . U P D 3
F10 F 0.736(3) 0.7957(17) 0.6194(18) 0.105(6) Uani 0.096(2) 1 d . U P D 3
F11 F 0.9070(19) 0.838(2) 0.7886(15) 0.060(4) Uani 0.096(2) 1 d . U P D 3
F12 F 0.479(2) 0.546(2) 0.8399(13) 0.053(3) Uani 0.096(2) 1 d . U P D 3
F13 F 0.631(2) 0.586(2) 0.9399(14) 0.102(5) Uani 0.096(2) 1 d . U P D 3
F14 F 0.623(3) 0.771(3) 0.828(3) 0.105(7) Uani 0.096(2) 1 d . U P D 3
C5 C 0.614341 0.63362 0.85155 0.066(4) Uani 0.096(2) 1 d . U P D 3



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1A O1A 1.615(7) 3_665 ?
Si1A O1A 1.615(7) . ?
Si1A O1A 1.615(7) 2_655 ?
Si1A H1A 1.36(3) . ?
O1A C1A 1.395(9) . ?
C1A C2A 1.548(2) . ?
C1A C3A 1.547(2) . ?
C1A C4A 1.548(2) . ?
C2A F1A 1.292(7) . ?
C2A F2A 1.249(7) . ?
C2A F3A 1.289(7) . ?
C3 F4 1.350(8) . ?
C3 F5 1.323(9) . ?
C3 F6 1.346(7) . ?
C3 C1 1.547(2) . ?
C4 F7 1.329(11) . ?
C4 F8 1.327(10) . ?
C4 F9 1.297(11) . ?
C4 C1 1.548(2) . ?
Si1 O1 1.537(9) 2_655 ?
Si1 O1 1.537(9) . ?
Si1 O1 1.537(9) 3_665 ?
Si1 H1 1.36(3) . ?
O1 C1 1.356(12) . ?
C1 C2B 1.548(2) . ?
C2B F1 1.352(9) . ?
C2B F2 1.282(9) . ?
C2B F3 1.353(9) . ?
C3A F4A 1.299(8) . ?
C3A F5A 1.299(8) . ?
C3A F6A 1.313(7) . ?
C4A F7A 1.270(12) . ?
C4A F8A 1.310(13) . ?
C4A F9A 1.337(13) . ?
C6 F11 1.32(2) . ?
C7 F10 1.21(3) . ?
F12 C5 1.26(2) . ?
F13 C5 1.20(2) . ?
F14 C5 1.42(2) . ?

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
O1A Si1A O1A 108.8(4) 3_665 2_655 ?
O1A Si1A O1A 108.8(4) 3_665 . ?
O1A Si1A O1A 108.8(4) 2_655 . ?
O1A Si1A H1A 110.1(4) 3_665 . ?
O1A Si1A H1A 110.1(4) . . ?
O1A Si1A H1A 110.1(4) 2_655 . ?
C1A O1A Si1A 139.6(6) . . ?
O1A C1A C2A 106.7(6) . . ?
O1A C1A C3A 104.9(5) . . ?
O1A C1A C4A 109.5(7) . . ?
C2A C1A C4A 111.3(6) . . ?
C3A C1A C2A 114.4(5) . . ?
C3A C1A C4A 109.7(7) . . ?
F1A C2A C1A 108.0(5) . . ?
F2A C2A C1A 111.0(6) . . ?
F2A C2A F1A 104.0(6) . . ?
F2A C2A F3A 116.8(6) . . ?
F3A C2A C1A 107.6(5) . . ?
F3A C2A F1A 109.0(6) . . ?
F4 C3 C1 109.7(6) . . ?
F5 C3 F4 109.5(6) . . ?
F5 C3 F6 105.6(6) . . ?
F5 C3 C1 111.0(6) . . ?
F6 C3 F4 108.3(6) . . ?
F6 C3 C1 112.5(6) . . ?
F7 C4 C1 105.8(7) . . ?
F8 C4 F7 105.9(8) . . ?
F8 C4 C1 113.8(8) . . ?
F9 C4 F7 111.7(8) . . ?
F9 C4 F8 109.7(7) . . ?
F9 C4 C1 109.9(7) . . ?
O1 Si1 O1 110.0(6) 3_665 2_655 ?
O1 Si1 O1 110.0(6) 2_655 . ?
O1 Si1 O1 110.0(6) 3_665 . ?
O1 Si1 H1 108.9(6) 3_665 . ?
O1 Si1 H1 108.9(6) . . ?
O1 Si1 H1 108.9(6) 2_655 . ?
C1 O1 Si1 139.4(9) . . ?
C3 C1 C4 108.7(7) . . ?
C3 C1 C2B 108.5(6) . . ?
O1 C1 C3 107.3(6) . . ?
O1 C1 C4 109.0(8) . . ?
O1 C1 C2B 115.7(9) . . ?
C2B C1 C4 107.4(7) . . ?
F1 C2B C1 114.9(7) . . ?
F1 C2B F3 110.0(6) . . ?
F2 C2B C1 112.0(7) . . ?
F2 C2B F1 105.6(9) . . ?
F2 C2B F3 98.3(8) . . ?
F3 C2B C1 114.5(6) . . ?
F4A C3A C1A 109.4(5) . . ?
F4A C3A F6A 95.2(6) . . ?
F5A C3A C1A 113.3(5) . . ?
F5A C3A F4A 105.5(5) . . ?
F5A C3A F6A 121.2(6) . . ?
F6A C3A C1A 110.0(5) . . ?
F7A C4A C1A 114.1(9) . . ?
F7A C4A F8A 104.4(8) . . ?
F7A C4A F9A 105.8(9) . . ?
F8A C4A C1A 112.2(9) . . ?
F8A C4A F9A 109.0(9) . . ?
F9A C4A C1A 110.9(7) . . ?
F12 C5 F14 101.6(14) . . ?
F13 C5 F12 97.7(12) . . ?
F13 C5 F14 129.9(17) . . ?

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
Si1A O1A C1A C2A 21.2(13) . . . . ?
Si1A O1A C1A C3A 143.0(10) . . . . ?
Si1A O1A C1A C4A -99.4(13) . . . . ?
O1A Si1A O1A C1A 179.1(8) 2_655 . . . ?
O1A Si1A O1A C1A 60.6(17) 3_665 . . . ?
O1A C1A C2A F1A 43.5(7) . . . . ?
O1A C1A C2A F2A -70.0(8) . . . . ?
O1A C1A C2A F3A 161.0(6) . . . . ?
O1A C1A C3A F4A -68.1(7) . . . . ?
O1A C1A C3A F5A 49.3(9) . . . . ?
O1A C1A C3A F6A -171.4(8) . . . . ?
O1A C1A C4A F7A -72.1(10) . . . . ?
O1A C1A C4A F8A 169.4(8) . . . . ?
O1A C1A C4A F9A 47.3(10) . . . . ?
C2A C1A C3A F4A 48.5(7) . . . . ?
C2A C1A C3A F5A 165.9(6) . . . . ?
C2A C1A C3A F6A -54.8(8) . . . . ?
C2A C1A C4A F7A 170.2(9) . . . . ?
C2A C1A C4A F8A 51.7(10) . . . . ?
C2A C1A C4A F9A -70.4(10) . . . . ?
C3 C1 C2B F1 -50.0(9) . . . . ?
C3 C1 C2B F2 -170.5(10) . . . . ?
C3 C1 C2B F3 78.7(8) . . . . ?
F4 C3 C1 C4 -169.6(7) . . . . ?
F4 C3 C1 O1 -51.8(10) . . . . ?
F4 C3 C1 C2B 73.8(8) . . . . ?
F5 C3 C1 C4 -48.4(8) . . . . ?
F5 C3 C1 O1 69.4(10) . . . . ?
F5 C3 C1 C2B -165.0(6) . . . . ?
F6 C3 C1 C4 69.7(8) . . . . ?
F6 C3 C1 O1 -172.5(9) . . . . ?
F6 C3 C1 C2B -46.9(9) . . . . ?
C4 C1 C2B F1 -167.4(7) . . . . ?
C4 C1 C2B F2 72.1(12) . . . . ?
C4 C1 C2B F3 -38.6(9) . . . . ?
F7 C4 C1 C3 75.4(8) . . . . ?
F7 C4 C1 O1 -41.3(10) . . . . ?
F7 C4 C1 C2B -167.4(7) . . . . ?
F8 C4 C1 C3 -40.5(10) . . . . ?
F8 C4 C1 O1 -157.2(9) . . . . ?
F8 C4 C1 C2B 76.7(9) . . . . ?
F9 C4 C1 C3 -163.9(7) . . . . ?
F9 C4 C1 O1 79.4(10) . . . . ?
F9 C4 C1 C2B -46.7(10) . . . . ?
Si1 O1 C1 C3 -141.9(15) . . . . ?
Si1 O1 C1 C4 -24.3(19) . . . . ?
Si1 O1 C1 C2B 96.8(18) . . . . ?
O1 Si1 O1 C1 -56(2) 3_665 . . . ?
O1 Si1 O1 C1 -177.1(11) 2_655 . . . ?
O1 C1 C2B F1 70.6(9) . . . . ?
O1 C1 C2B F2 -49.9(12) . . . . ?
O1 C1 C2B F3 -160.7(7) . . . . ?
C3A C1A C2A F1A -72.1(7) . . . . ?
C3A C1A C2A F2A 174.4(7) . . . . ?
C3A C1A C2A F3A 45.4(8) . . . . ?
C3A C1A C4A F7A 42.6(11) . . . . ?
C3A C1A C4A F8A -75.9(10) . . . . ?
C3A C1A C4A F9A 162.0(8) . . . . ?
C4A C1A C2A F1A 162.8(7) . . . . ?
C4A C1A C2A F2A 49.4(9) . . . . ?
C4A C1A C2A F3A -79.6(7) . . . . ?
C4A C1A C3A F4A 174.4(7) . . . . ?
C4A C1A C3A F5A -68.2(9) . . . . ?
C4A C1A C3A F6A 71.1(9) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_FeigeF191018_0m
_database_code_depnum_ccdc_archive 'CCDC 2127794'
loop_
_audit_author_name
_audit_author_address
'Simon Grabowsky'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled Nov 19 2021 09:31:55, GUI svn.r6287)
;
_chemical_formula_moiety         'C38 H1 Cl1 F30 O2 Si1'
_chemical_formula_sum            'C38 H Cl F30 O2 Si'
_chemical_formula_weight         1122.920
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.2008(4)
_cell_length_b                   14.2304(4)
_cell_length_c                   20.1079(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.871(1)
_cell_angle_gamma                90
_cell_volume                     3667.17(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.9619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             2187.699
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_crystal_description       plate


_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            120588
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      99.92
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -12
_reflns_number_gt                7687
_reflns_number_total             9084
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3099
_refine_diff_density_min         -0.3122
_refine_diff_density_rms         0.0636
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.7608
_refine_ls_extinction_coef       0.00119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0732
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.0720
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+0.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0369
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges 
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2021-11-18_17-09-52
;
_olex2_refinement_description    
;
1. Shared sites
{Si1, Si1a}
2. Restrained distances
 Cl1-Si1 \\sim Cl1a-Si1a
 with sigma of 0.001
 Cl1-H1 \\sim Cl1a-H1a
 with sigma of 0.04
 Si1-H1 \\sim Si1a-H1a
 with sigma of 0.001
 Cl1-O1 \\sim Cl1a-O1
 with sigma of 0.04
 O2-H1 \\sim O2-H1a
 with sigma of 0.04
 O1-H1 \\sim O1-H1a
 with sigma of 0.04
 Cl1-O2 \\sim Cl1a-O2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Si1a \\sim Si1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(Cl1a)=Sof(Si1a)=Sof(H1a)=1-FVAR(1)
 Sof(Cl1)=Sof(Si1)=Sof(H1)=FVAR(1)
 Uiso(H1)=Uiso(H1a)=FVAR(2)
 Fixed Uiso: Cl1a(0.03)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cl1 Cl 0.342160(16) 0.632908(14) 0.516638(10) 0.01696(6) Uani 0.9857(5) D . 1
Si1 Si 0.369399(17) 0.616615(15) 0.619696(11) 0.01074(5) Uani 0.9857(5) D U 1
F41 F 0.59590(4) 0.65345(3) 0.56069(2) 0.01765(11) Uani 1.000000 . . .
F45 F 0.75907(4) 0.45964(3) 0.74773(2) 0.01887(11) Uani 1.000000 . . .
F55 F 0.48721(4) 0.44972(3) 0.57531(2) 0.01667(10) Uani 1.000000 . . .
F65 F 0.42918(4) 0.57246(3) 0.77042(2) 0.01697(10) Uani 1.000000 . . .
F11 F 0.14777(4) 0.65091(3) 0.57973(3) 0.01976(11) Uani 1.000000 . . .
F42 F 0.74461(4) 0.61461(4) 0.50073(2) 0.02123(11) Uani 1.000000 . . .
F35 F 0.51812(4) 0.80845(3) 0.69535(2) 0.01905(11) Uani 1.000000 . . .
F61 F 0.76787(4) 0.66833(4) 0.75715(3) 0.02078(11) Uani 1.000000 . . .
F64 F 0.44397(4) 0.68486(4) 0.87914(2) 0.02053(11) Uani 1.000000 . . .
F21 F 0.40652(4) 0.98467(3) 0.68847(2) 0.02023(11) Uani 1.000000 . . .
F25 F 0.21743(4) 0.72575(3) 0.74616(2) 0.01925(11) Uani 1.000000 . . .
F51 F 0.59904(4) 0.44062(3) 0.81766(2) 0.01973(11) Uani 1.000000 . . .
F24 F 0.24984(4) 0.79132(4) 0.87290(2) 0.02162(11) Uani 1.000000 . . .
F22 F 0.42943(4) 1.05108(3) 0.81318(3) 0.02161(11) Uani 1.000000 . . .
F43 F 0.90479(4) 0.49727(4) 0.55967(3) 0.02267(12) Uani 1.000000 . . .
F23 F 0.35940(4) 0.95294(4) 0.90928(2) 0.02127(11) Uani 1.000000 . . .
F44 F 0.90939(4) 0.42181(3) 0.68487(3) 0.02128(11) Uani 1.000000 . . .
F54 F 0.44595(4) 0.26709(3) 0.57489(3) 0.02328(12) Uani 1.000000 . . .
F31 F 0.25264(4) 0.87241(4) 0.49560(2) 0.02334(12) Uani 1.000000 . . .
F52 F 0.55798(5) 0.25910(4) 0.81449(3) 0.02898(13) Uani 1.000000 . . .
F15 F 0.20169(4) 0.97797(3) 0.61859(3) 0.02468(12) Uani 1.000000 . . .
F63 F 0.61961(4) 0.78691(4) 0.92763(2) 0.02404(12) Uani 1.000000 . . .
F53 F 0.48092(4) 0.16922(3) 0.69399(3) 0.02904(13) Uani 1.000000 . . .
F62 F 0.78053(4) 0.77483(4) 0.86541(3) 0.02590(12) Uani 1.000000 . . .
F34 F 0.66134(4) 0.84802(4) 0.62675(3) 0.02900(13) Uani 1.000000 . . .
F14 F -0.00224(4) 1.00599(4) 0.56888(3) 0.02725(12) Uani 1.000000 . . .
F12 F -0.04932(4) 0.68327(4) 0.52611(3) 0.03071(13) Uani 1.000000 . . .
F33 F 0.60338(5) 0.90233(4) 0.49342(3) 0.03164(14) Uani 1.000000 . . .
F32 F 0.39697(5) 0.91209(4) 0.42975(3) 0.03029(13) Uani 1.000000 . . .
O2 O 0.49475(4) 0.61110(4) 0.64732(3) 0.01232(11) Uani 1.000000 D . .
O1 O 0.32615(4) 0.70580(4) 0.65501(3) 0.01339(12) Uani 1.000000 D . .
F13 F -0.12999(4) 0.85953(4) 0.52017(3) 0.03296(14) Uani 1.000000 . . .
C41 C 0.66938(6) 0.59554(5) 0.59417(4) 0.01231(16) Uani 1.000000 . . .
C40 C 0.66721(6) 0.55450(5) 0.65676(4) 0.01095(16) Uani 1.000000 . . .
C45 C 0.75257(6) 0.49792(6) 0.68611(4) 0.01330(16) Uani 1.000000 . . .
C42 C 0.74942(6) 0.57711(6) 0.56164(4) 0.01460(17) Uani 1.000000 . . .
C50 C 0.54158(6) 0.45561(5) 0.69639(4) 0.01177(16) Uani 1.000000 . . .
C55 C 0.50290(6) 0.40583(6) 0.63557(4) 0.01292(16) Uani 1.000000 . . .
C54 C 0.48129(6) 0.31057(6) 0.63404(4) 0.01636(17) Uani 1.000000 . . .
C51 C 0.55881(6) 0.40268(6) 0.75649(4) 0.01506(17) Uani 1.000000 . . .
C23 C 0.34279(6) 0.92101(6) 0.84587(4) 0.01621(17) Uani 1.000000 . . .
C20 C 0.31603(6) 0.84854(6) 0.71178(4) 0.01335(16) Uani 1.000000 . . .
C61 C 0.68629(6) 0.66685(6) 0.78550(4) 0.01456(17) Uani 1.000000 . . .
C60 C 0.59763(6) 0.61341(5) 0.75898(4) 0.01174(16) Uani 1.000000 . . .
C44 C 0.83234(6) 0.47920(6) 0.65471(4) 0.01525(17) Uani 1.000000 . . .
C43 C 0.83075(6) 0.51804(6) 0.59125(4) 0.01565(17) Uani 1.000000 . . .
C21 C 0.36644(6) 0.93387(6) 0.73155(4) 0.01509(17) Uani 1.000000 . . .
C24 C 0.28837(6) 0.83803(6) 0.82735(4) 0.01578(17) Uani 1.000000 . . .
C22 C 0.37912(6) 0.97026(6) 0.79704(4) 0.01631(17) Uani 1.000000 . . .
C53 C 0.49929(7) 0.26037(6) 0.69472(5) 0.01891(18) Uani 1.000000 . . .
C25 C 0.27433(6) 0.80373(6) 0.76117(4) 0.01455(17) Uani 1.000000 . . .
C11 C 0.11740(6) 0.74004(6) 0.57901(4) 0.01483(17) Uani 1.000000 . . .
C2 C 0.57446(6) 0.55935(5) 0.69085(4) 0.01056(15) Uani 1.000000 . . .
C52 C 0.53818(7) 0.30680(6) 0.75600(4) 0.01906(18) Uani 1.000000 . . .
C30 C 0.37812(6) 0.83876(5) 0.59974(4) 0.01449(17) Uani 1.000000 . . .
C10 C 0.18565(6) 0.81328(6) 0.60445(4) 0.01399(16) Uani 1.000000 . . .
C65 C 0.51718(6) 0.62155(6) 0.79294(4) 0.01314(16) Uani 1.000000 . . .
C1 C 0.30200(6) 0.80181(5) 0.64073(4) 0.01248(16) Uani 1.000000 . . .
C64 C 0.52305(6) 0.67878(6) 0.84919(4) 0.01524(17) Uani 1.000000 . . .
C63 C 0.61308(7) 0.73057(6) 0.87445(4) 0.01692(18) Uani 1.000000 . . .
C15 C 0.14111(7) 0.90306(6) 0.59888(4) 0.01732(18) Uani 1.000000 . . .
C34 C 0.56104(7) 0.85459(6) 0.59535(5) 0.02075(19) Uani 1.000000 . . .
C62 C 0.69461(7) 0.72403(6) 0.84256(4) 0.01734(18) Uani 1.000000 . . .
C35 C 0.48535(7) 0.83371(6) 0.63000(4) 0.01702(18) Uani 1.000000 . . .
C31 C 0.35169(7) 0.86653(6) 0.53135(4) 0.01811(18) Uani 1.000000 . . .
C13 C -0.02962(7) 0.84460(6) 0.54675(4) 0.02093(19) Uani 1.000000 . . .
C14 C 0.03600(7) 0.91919(6) 0.57183(4) 0.01986(19) Uani 1.000000 . . .
C12 C 0.01179(7) 0.75535(6) 0.55007(4) 0.01926(18) Uani 1.000000 . . .
C33 C 0.53156(7) 0.88161(6) 0.52713(5) 0.0228(2) Uani 1.000000 . . .
C32 C 0.42684(8) 0.88726(6) 0.49538(4) 0.02168(19) Uani 1.000000 . . .
H1 H 0.3180(7) 0.5318(4) 0.6348(5) 0.012(2) Uiso 0.9857(5) D . 1
Cl1a Cl 0.3029(13) 0.4968(7) 0.6436(9) 0.030000 Uiso 0.0143(5) D . 2
Si1a Si 0.369399(17) 0.616615(15) 0.619696(11) 0.0107(6) Uani 0.0143(5) D U 2
H1a H 0.339(8) 0.632(7) 0.5462(8) 0.012(2) Uiso 0.0143(5) D . 2


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
Cl1 Si1 2.0298(3) . ?
Si1 O2 1.6162(6) . ?
Si1 O1 1.6234(6) . ?
Si1 H1 1.453(2) . ?
F41 C41 1.3266(9) . ?
F45 C45 1.3372(9) . ?
F55 C55 1.3345(9) . ?
F65 C65 1.3380(9) . ?
F11 C11 1.3291(9) . ?
F42 C42 1.3234(9) . ?
F35 C35 1.3307(10) . ?
F61 C61 1.3339(9) . ?
F64 C64 1.3271(9) . ?
F21 C21 1.3314(9) . ?
F25 C25 1.3334(9) . ?
F51 C51 1.3317(9) . ?
F24 C24 1.3277(9) . ?
F22 C22 1.3288(9) . ?
F43 C43 1.3205(9) . ?
F23 C23 1.3213(9) . ?
F44 C44 1.3317(9) . ?
F54 C54 1.3224(9) . ?
F31 C31 1.3353(10) . ?
F52 C52 1.3286(10) . ?
F15 C15 1.3345(10) . ?
F63 C63 1.3226(9) . ?
F53 C53 1.3191(9) . ?
F62 C62 1.3305(9) . ?
F34 C34 1.3265(10) . ?
F14 C14 1.3304(10) . ?
F12 C12 1.3223(10) . ?
F33 C33 1.3241(10) . ?
F32 C32 1.3312(10) . ?
O2 C2 1.4051(9) . ?
O2 Si1a 1.6162(6) . ?
O1 C1 1.4166(9) . ?
O1 Si1a 1.6234(6) . ?
F13 C13 1.3217(10) . ?
C41 C40 1.3941(11) . ?
C41 C42 1.3944(11) . ?
C40 C45 1.3954(11) . ?
C40 C2 1.5415(10) . ?
C45 C44 1.3776(11) . ?
C42 C43 1.3810(11) . ?
C50 C55 1.3995(11) . ?
C50 C51 1.3957(11) . ?
C50 C2 1.5502(11) . ?
C55 C54 1.3841(11) . ?
C54 C53 1.3844(12) . ?
C51 C52 1.3909(11) . ?
C23 C24 1.3860(12) . ?
C23 C22 1.3824(12) . ?
C23 Cl1a 2.259(10) 2_556 ?
C20 C21 1.3959(11) . ?
C20 C25 1.3994(11) . ?
C20 C1 1.5462(11) . ?
C61 C60 1.3904(11) . ?
C61 C62 1.3894(11) . ?
C60 C2 1.5366(11) . ?
C60 C65 1.3983(11) . ?
C44 C43 1.3860(12) . ?
C21 C22 1.3874(11) . ?
C24 C25 1.3875(11) . ?
C53 C52 1.3838(12) . ?
C11 C10 1.3925(11) . ?
C11 C12 1.3932(12) . ?
C30 C1 1.5369(11) . ?
C30 C35 1.4022(12) . ?
C30 C31 1.3925(12) . ?
C10 C1 1.5429(11) . ?
C10 C15 1.3996(11) . ?
C65 C64 1.3807(11) . ?
C64 C63 1.3871(12) . ?
C63 C62 1.3817(12) . ?
C15 C14 1.3828(12) . ?
C34 C35 1.3806(12) . ?
C34 C33 1.3876(13) . ?
C31 C32 1.3923(12) . ?
C13 C14 1.3862(13) . ?
C13 C12 1.3780(12) . ?
C33 C32 1.3791(13) . ?
Cl1a Si1a 2.028(2) . ?
Si1a H1a 1.453(2) . ?

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
O2 Si1 Cl1 105.82(2) . . ?
O1 Si1 Cl1 111.25(2) . . ?
O1 Si1 O2 109.03(3) . . ?
H1 Si1 Cl1 109.4(4) . . ?
H1 Si1 O2 112.2(4) . . ?
H1 Si1 O1 109.1(4) . . ?
C2 O2 Si1 142.34(5) . . ?
Si1a O2 C2 142.34(5) . . ?
C1 O1 Si1 138.67(5) . . ?
Si1a O1 C1 138.67(5) . . ?
C40 C41 F41 123.20(7) . . ?
C42 C41 F41 115.02(7) . . ?
C42 C41 C40 121.77(7) . . ?
C45 C40 C41 115.74(7) . . ?
C2 C40 C41 124.97(7) . . ?
C2 C40 C45 118.99(7) . . ?
C40 C45 F45 119.53(7) . . ?
C44 C45 F45 117.36(7) . . ?
C44 C45 C40 123.11(7) . . ?
C41 C42 F42 118.98(7) . . ?
C43 C42 F42 120.29(7) . . ?
C43 C42 C41 120.69(7) . . ?
C51 C50 C55 115.66(7) . . ?
C2 C50 C55 117.98(7) . . ?
C2 C50 C51 125.86(7) . . ?
C50 C55 F55 120.08(7) . . ?
C54 C55 F55 116.86(7) . . ?
C54 C55 C50 123.04(7) . . ?
C55 C54 F54 120.31(7) . . ?
C53 C54 F54 120.02(7) . . ?
C53 C54 C55 119.66(8) . . ?
C50 C51 F51 121.81(7) . . ?
C52 C51 F51 116.00(7) . . ?
C52 C51 C50 122.16(8) . . ?
C24 C23 F23 120.51(7) . . ?
C22 C23 F23 120.36(7) . . ?
C22 C23 C24 119.13(7) . . ?
Cl1a C23 F23 72.2(5) 2_556 . ?
Cl1a C23 C24 91.9(4) 2_556 . ?
Cl1a C23 C22 105.8(5) 2_556 . ?
C25 C20 C21 115.86(7) . . ?
C1 C20 C21 125.49(7) . . ?
C1 C20 C25 118.65(7) . . ?
C60 C61 F61 122.44(7) . . ?
C62 C61 F61 115.57(7) . . ?
C62 C61 C60 121.98(7) . . ?
C2 C60 C61 125.80(7) . . ?
C65 C60 C61 115.81(7) . . ?
C65 C60 C2 117.70(7) . . ?
C45 C44 F44 119.61(7) . . ?
C43 C44 F44 120.35(7) . . ?
C43 C44 C45 120.02(7) . . ?
C42 C43 F43 121.15(7) . . ?
C44 C43 F43 120.25(7) . . ?
C44 C43 C42 118.58(7) . . ?
C20 C21 F21 121.58(7) . . ?
C22 C21 F21 116.01(7) . . ?
C22 C21 C20 122.40(8) . . ?
C23 C24 F24 120.05(7) . . ?
C25 C24 F24 120.02(7) . . ?
C25 C24 C23 119.93(8) . . ?
C23 C22 F22 120.23(7) . . ?
C21 C22 F22 119.63(7) . . ?
C21 C22 C23 120.10(8) . . ?
C54 C53 F53 120.35(8) . . ?
C52 C53 F53 120.49(8) . . ?
C52 C53 C54 119.15(8) . . ?
C20 C25 F25 120.98(7) . . ?
C24 C25 F25 116.64(7) . . ?
C24 C25 C20 122.38(7) . . ?
C10 C11 F11 122.91(7) . . ?
C12 C11 F11 115.01(7) . . ?
C12 C11 C10 122.07(7) . . ?
C40 C2 O2 107.60(6) . . ?
C50 C2 O2 111.29(6) . . ?
C50 C2 C40 104.78(6) . . ?
C60 C2 O2 104.61(6) . . ?
C60 C2 C40 114.16(6) . . ?
C60 C2 C50 114.34(6) . . ?
C51 C52 F52 119.88(8) . . ?
C53 C52 F52 119.78(7) . . ?
C53 C52 C51 120.32(8) . . ?
C35 C30 C1 118.14(7) . . ?
C31 C30 C1 125.83(7) . . ?
C31 C30 C35 115.52(7) . . ?
C1 C10 C11 125.28(7) . . ?
C15 C10 C11 115.56(7) . . ?
C15 C10 C1 119.07(7) . . ?
C60 C65 F65 119.39(7) . . ?
C64 C65 F65 117.32(7) . . ?
C64 C65 C60 123.29(7) . . ?
C20 C1 O1 104.84(6) . . ?
C30 C1 O1 107.12(6) . . ?
C30 C1 C20 113.55(6) . . ?
C10 C1 O1 110.36(6) . . ?
C10 C1 C20 106.05(6) . . ?
C10 C1 C30 114.52(7) . . ?
C65 C64 F64 120.96(7) . . ?
C63 C64 F64 119.82(7) . . ?
C63 C64 C65 119.23(7) . . ?
C64 C63 F63 120.14(7) . . ?
C62 C63 F63 120.59(8) . . ?
C62 C63 C64 119.25(7) . . ?
C10 C15 F15 119.67(7) . . ?
C14 C15 F15 117.23(7) . . ?
C14 C15 C10 123.07(8) . . ?
C35 C34 F34 120.35(8) . . ?
C33 C34 F34 120.10(8) . . ?
C33 C34 C35 119.55(8) . . ?
C61 C62 F62 119.70(7) . . ?
C63 C62 F62 119.84(7) . . ?
C63 C62 C61 120.43(8) . . ?
C30 C35 F35 119.84(7) . . ?
C34 C35 F35 116.96(8) . . ?
C34 C35 C30 123.20(8) . . ?
C30 C31 F31 122.05(7) . . ?
C32 C31 F31 115.77(8) . . ?
C32 C31 C30 122.16(8) . . ?
C14 C13 F13 120.16(8) . . ?
C12 C13 F13 121.02(8) . . ?
C12 C13 C14 118.83(8) . . ?
C15 C14 F14 120.39(8) . . ?
C13 C14 F14 119.83(8) . . ?
C13 C14 C15 119.78(8) . . ?
C11 C12 F12 119.53(8) . . ?
C13 C12 F12 119.81(8) . . ?
C13 C12 C11 120.66(8) . . ?
C34 C33 F33 120.15(9) . . ?
C32 C33 F33 120.76(9) . . ?
C32 C33 C34 119.09(8) . . ?
C31 C32 F32 119.51(8) . . ?
C33 C32 F32 120.01(8) . . ?
C33 C32 C31 120.47(8) . . ?
Si1a Cl1a C23 148.2(9) . 2_546 ?
O1 Si1a O2 109.03(3) . . ?
Cl1a Si1a O2 110.1(5) . . ?
Cl1a Si1a O1 109.6(5) . . ?
H1a Si1a O2 111(4) . . ?
H1a Si1a O1 107(4) . . ?
H1a Si1a Cl1a 110(4) . . ?

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
Cl1 Si1 O2 C2 -133.29(5) . . . . ?
Cl1 Si1 O1 C1 -23.24(5) . . . . ?
Si1 O2 C2 C40 143.29(9) . . . . ?
Si1 O2 C2 C50 29.03(8) . . . . ?
Si1 O2 C2 C60 -94.94(8) . . . . ?
Si1 O1 C1 C20 -153.50(8) . . . . ?
Si1 O1 C1 C30 -32.57(7) . . . . ?
Si1 O1 C1 C10 92.71(8) . . . . ?
F41 C41 C40 C45 -177.84(8) . . . . ?
F41 C41 C40 C2 8.53(9) . . . . ?
F41 C41 C42 F42 -2.36(8) . . . . ?
F41 C41 C42 C43 179.89(7) . . . . ?
F45 C45 C40 C41 176.73(7) . . . . ?
F45 C45 C40 C2 -9.23(9) . . . . ?
F45 C45 C44 F44 2.65(8) . . . . ?
F45 C45 C44 C43 -179.03(7) . . . . ?
F55 C55 C50 C51 -177.78(7) . . . . ?
F55 C55 C50 C2 -5.45(8) . . . . ?
F55 C55 C54 F54 -0.57(8) . . . . ?
F55 C55 C54 C53 177.84(7) . . . . ?
F65 C65 C60 C61 179.87(7) . . . . ?
F65 C65 C60 C2 8.82(8) . . . . ?
F65 C65 C64 F64 -0.40(8) . . . . ?
F65 C65 C64 C63 179.68(7) . . . . ?
F11 C11 C10 C1 -4.25(10) . . . . ?
F11 C11 C10 C15 179.16(8) . . . . ?
F11 C11 C12 F12 0.05(8) . . . . ?
F11 C11 C12 C13 179.46(7) . . . . ?
F42 C42 C41 C40 176.78(7) . . . . ?
F42 C42 C43 F43 -0.36(9) . . . . ?
F42 C42 C43 C44 -179.18(8) . . . . ?
F35 C35 C30 C1 -8.17(9) . . . . ?
F35 C35 C30 C31 179.53(7) . . . . ?
F35 C35 C34 F34 0.84(8) . . . . ?
F35 C35 C34 C33 -179.83(7) . . . . ?
F61 C61 C60 C2 -7.70(10) . . . . ?
F61 C61 C60 C65 -177.92(8) . . . . ?
F61 C61 C62 F62 -0.46(8) . . . . ?
F61 C61 C62 C63 177.61(7) . . . . ?
F64 C64 C65 C60 179.21(7) . . . . ?
F64 C64 C63 F63 -0.97(9) . . . . ?
F64 C64 C63 C62 -179.63(7) . . . . ?
F21 C21 C20 C25 -177.90(8) . . . . ?
F21 C21 C20 C1 1.24(10) . . . . ?
F21 C21 C22 F22 -0.34(8) . . . . ?
F21 C21 C22 C23 -178.08(7) . . . . ?
F25 C25 C20 C21 174.63(8) . . . . ?
F25 C25 C20 C1 -4.57(9) . . . . ?
F25 C25 C24 F24 2.89(8) . . . . ?
F25 C25 C24 C23 -177.22(7) . . . . ?
F51 C51 C50 C55 177.50(7) . . . . ?
F51 C51 C50 C2 5.87(9) . . . . ?
F51 C51 C52 F52 0.53(8) . . . . ?
F51 C51 C52 C53 -178.02(7) . . . . ?
F24 C24 C23 F23 1.94(9) . . . . ?
F24 C24 C23 C22 -177.76(7) . . . . ?
F24 C24 C23 Cl1a -68.4(5) . . . 2_556 ?
F24 C24 C25 C20 -177.96(7) . . . . ?
F22 C22 C23 F23 -1.24(9) . . . . ?
F22 C22 C23 C24 178.46(7) . . . . ?
F22 C22 C23 Cl1a 77.0(4) . . . 2_556 ?
F22 C22 C21 C20 178.83(7) . . . . ?
F43 C43 C42 C41 177.36(7) . . . . ?
F43 C43 C44 F44 1.07(9) . . . . ?
F43 C43 C44 C45 -177.24(8) . . . . ?
F23 C23 C24 C25 -177.96(7) . . . . ?
F23 C23 C22 C21 176.49(7) . . . . ?
F44 C44 C45 C40 -177.63(7) . . . . ?
F44 C44 C43 C42 179.91(8) . . . . ?
F54 C54 C55 C50 -179.23(7) . . . . ?
F54 C54 C53 F53 -0.32(9) . . . . ?
F54 C54 C53 C52 178.77(8) . . . . ?
F31 C31 C30 C1 6.87(10) . . . . ?
F31 C31 C30 C35 178.50(8) . . . . ?
F31 C31 C32 F32 0.79(8) . . . . ?
F31 C31 C32 C33 -178.78(7) . . . . ?
F52 C52 C51 C50 178.57(7) . . . . ?
F52 C52 C53 F53 0.56(9) . . . . ?
F52 C52 C53 C54 -178.52(8) . . . . ?
F15 C15 C10 C11 -176.44(8) . . . . ?
F15 C15 C10 C1 6.75(9) . . . . ?
F15 C15 C14 F14 -2.91(9) . . . . ?
F15 C15 C14 C13 176.18(7) . . . . ?
F63 C63 C64 C65 178.95(7) . . . . ?
F63 C63 C62 F62 -0.05(9) . . . . ?
F63 C63 C62 C61 -178.12(8) . . . . ?
F53 C53 C54 C55 -178.73(8) . . . . ?
F53 C53 C52 C51 179.11(8) . . . . ?
F62 C62 C61 C60 -179.07(7) . . . . ?
F62 C62 C63 C64 178.60(8) . . . . ?
F34 C34 C35 C30 -179.66(7) . . . . ?
F34 C34 C33 F33 -1.04(9) . . . . ?
F34 C34 C33 C32 179.50(8) . . . . ?
F14 C14 C15 C10 178.88(7) . . . . ?
F14 C14 C13 F13 -0.22(9) . . . . ?
F14 C14 C13 C12 179.72(8) . . . . ?
F12 C12 C11 C10 179.37(7) . . . . ?
F12 C12 C13 F13 0.29(10) . . . . ?
F12 C12 C13 C14 -179.64(8) . . . . ?
F33 C33 C34 C35 179.62(8) . . . . ?
F33 C33 C32 F32 1.25(9) . . . . ?
F33 C33 C32 C31 -179.18(8) . . . . ?
F32 C32 C31 C30 178.99(7) . . . . ?
F32 C32 C33 C34 -179.29(8) . . . . ?
O2 C2 C40 C41 0.47(8) . . . . ?
O2 C2 C40 C45 -172.97(6) . . . . ?
O2 C2 C50 C55 51.59(7) . . . . ?
O2 C2 C50 C51 -136.96(6) . . . . ?
O2 C2 C60 C61 -107.84(6) . . . . ?
O2 C2 C60 C65 62.21(7) . . . . ?
O2 Si1a O1 C1 93.09(6) . . . . ?
O1 C1 C20 C21 135.76(6) . . . . ?
O1 C1 C20 C25 -45.13(7) . . . . ?
O1 C1 C30 C35 -59.25(7) . . . . ?
O1 C1 C30 C31 112.18(7) . . . . ?
O1 C1 C10 C11 -9.81(8) . . . . ?
O1 C1 C10 C15 166.66(6) . . . . ?
F13 C13 C14 C15 -179.31(8) . . . . ?
F13 C13 C12 C11 -179.12(8) . . . . ?
C41 C40 C45 C44 -2.98(9) . . . . ?
C41 C40 C2 C50 119.01(8) . . . . ?
C41 C40 C2 C60 -115.15(8) . . . . ?
C41 C42 C43 C44 -1.47(9) . . . . ?
C40 C45 C44 C43 0.69(10) . . . . ?
C40 C2 C50 C55 -64.42(7) . . . . ?
C40 C2 C50 C51 107.03(7) . . . . ?
C40 C2 C60 C61 9.51(8) . . . . ?
C40 C2 C60 C65 179.57(6) . . . . ?
C45 C44 C43 C42 1.60(10) . . . . ?
C50 C55 C54 C53 -0.82(9) . . . . ?
C50 C51 C52 C53 0.02(10) . . . . ?
C50 C2 C60 C61 130.17(7) . . . . ?
C50 C2 C60 C65 -59.77(7) . . . . ?
C55 C54 C53 C52 0.35(9) . . . . ?
C54 C53 C52 C51 0.03(10) . . . . ?
C23 C24 C25 C20 1.94(10) . . . . ?
C23 C22 C21 C20 1.09(10) . . . . ?
C20 C1 C30 C35 56.00(8) . . . . ?
C20 C1 C30 C31 -132.57(7) . . . . ?
C20 C1 C10 C11 -122.83(7) . . . . ?
C20 C1 C10 C15 53.64(7) . . . . ?
C61 C60 C65 C64 0.27(9) . . . . ?
C61 C62 C63 C64 0.52(10) . . . . ?
C60 C65 C64 C63 -0.71(9) . . . . ?
C11 C10 C1 C30 111.15(8) . . . . ?
C11 C10 C15 C14 1.73(9) . . . . ?
C11 C12 C13 C14 0.94(10) . . . . ?
C30 C1 C10 C15 -72.38(8) . . . . ?
C30 C35 C34 C33 -0.33(10) . . . . ?
C30 C31 C32 C33 -0.58(10) . . . . ?
C10 C15 C14 C13 -2.03(10) . . . . ?
C65 C64 C63 C62 0.29(9) . . . . ?
C15 C14 C13 C12 0.62(10) . . . . ?
C34 C33 C32 C31 0.27(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl1 Si1 1 1
Cl1 O2 1 3
Cl1 O1 1 2
Cl1 H1 1 4
Si1 H1 1 5
O2 H1 1 6
O2 H1a 1 6
O1 H1 1 7
O1 H1a 1 7
Cl1a O2 1 3
Cl1a O1 1 2
Cl1a Si1a 1 1
Cl1a H1a 1 4
Si1a H1a 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0010 2.0289 0.0009 0.0009
2 0.0400 3.0088 0.0152 0.0152
3 0.0400 2.9575 0.0385 0.0385
4 0.0400 2.8649 0.0037 0.0037
5 0.0010 1.4526 0.0000 0.0000
6 0.0400 2.5437 0.0059 0.0059
7 0.0400 2.4885 0.0195 0.0195

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Si1 Si1a 0.0010

