# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_feigef201017_0m
_database_code_depnum_ccdc_archive 'CCDC 2114061'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 Cl3 F15 O Si'
_chemical_formula_sum            'C19 Cl3 F15 O Si'
_chemical_formula_weight         663.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0060 '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'

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

_cell_length_a                   11.0941(6)
_cell_length_b                   11.1405(7)
_cell_length_c                   11.2786(8)
_cell_angle_alpha                60.792(2)
_cell_angle_beta                 63.338(2)
_cell_angle_gamma                65.129(2)
_cell_volume                     1050.41(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4134
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.239
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7089
_reflns_number_total             8044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.5014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.77717(3) 0.92513(3) 0.60672(4) 0.02499(7) Uani 1 1 d . . . . .
Cl2 Cl 0.90214(3) 0.58449(3) 0.77090(3) 0.02517(7) Uani 1 1 d . . . . .
Cl3 Cl 0.58155(4) 0.74996(4) 0.91322(3) 0.02664(7) Uani 1 1 d . . . . .
Si1 Si 0.72924(3) 0.73616(3) 0.72848(3) 0.01342(6) Uani 1 1 d . . . . .
F31 F 0.45902(7) 0.42532(7) 0.73883(8) 0.01811(13) Uani 1 1 d . . . . .
F25 F 0.64948(8) 0.45663(8) 0.87647(7) 0.02096(14) Uani 1 1 d . . . . .
F21 F 0.75066(8) 0.47618(7) 0.41150(7) 0.01926(13) Uani 1 1 d . . . . .
F32 F 0.19060(8) 0.46863(8) 0.88036(8) 0.02109(14) Uani 1 1 d . . . . .
F14 F 0.46379(8) 0.88299(8) 0.17416(8) 0.02187(14) Uani 1 1 d . . . . .
F15 F 0.41305(7) 0.74311(8) 0.45147(7) 0.01795(13) Uani 1 1 d . . . . .
F22 F 0.88368(8) 0.20588(8) 0.48825(8) 0.02255(15) Uani 1 1 d . . . . .
F24 F 0.78852(9) 0.18259(8) 0.94961(8) 0.02527(16) Uani 1 1 d . . . . .
F35 F 0.43451(9) 0.89954(8) 0.64258(9) 0.02403(15) Uani 1 1 d . . . . .
F11 F 0.87656(8) 0.69984(9) 0.40219(9) 0.02400(15) Uani 1 1 d . . . . .
F23 F 0.90834(8) 0.05310(8) 0.75527(9) 0.02692(17) Uani 1 1 d . . . . .
F12 F 0.92359(8) 0.83948(9) 0.12287(8) 0.02640(16) Uani 1 1 d . . . . .
F34 F 0.16529(9) 0.93825(9) 0.78543(10) 0.02855(17) Uani 1 1 d . . . . .
F13 F 0.71836(10) 0.93169(9) 0.00359(8) 0.02851(17) Uani 1 1 d . . . . .
F33 F 0.03714(8) 0.72551(10) 0.90521(9) 0.02860(17) Uani 1 1 d . . . . .
O1 O 0.67493(10) 0.70746(10) 0.63977(9) 0.02093(16) Uani 1 1 d . . . . .
C10 C 0.63955(11) 0.72292(11) 0.44303(11) 0.01350(17) Uani 1 1 d . . . . .
C21 C 0.76146(11) 0.41202(11) 0.54383(11) 0.01512(18) Uani 1 1 d . . . . .
C31 C 0.39320(11) 0.55202(11) 0.75320(11) 0.01399(17) Uani 1 1 d . . . . .
C1 C 0.61896(11) 0.64050(11) 0.60402(11) 0.01366(17) Uani 1 1 d . . . . .
C14 C 0.56386(12) 0.84209(11) 0.23114(11) 0.01605(18) Uani 1 1 d . . . . .
C20 C 0.70140(11) 0.48327(11) 0.63800(11) 0.01429(17) Uani 1 1 d . . . . .
C24 C 0.78212(12) 0.25661(12) 0.81617(12) 0.0185(2) Uani 1 1 d . . . . .
C15 C 0.53890(11) 0.77022(11) 0.37745(11) 0.01375(17) Uani 1 1 d . . . . .
C32 C 0.25162(12) 0.57322(12) 0.82570(11) 0.01639(18) Uani 1 1 d . . . . .
C11 C 0.76938(12) 0.74948(12) 0.35124(12) 0.01653(18) Uani 1 1 d . . . . .
C34 C 0.23906(13) 0.81119(13) 0.77666(13) 0.0200(2) Uani 1 1 d . . . . .
C23 C 0.84230(11) 0.19036(12) 0.71872(13) 0.0190(2) Uani 1 1 d . . . . .
C25 C 0.71285(12) 0.39951(12) 0.77540(11) 0.01644(18) Uani 1 1 d . . . . .
C30 C 0.46349(11) 0.65709(11) 0.69174(11) 0.01401(17) Uani 1 1 d . . . . .
C22 C 0.83107(11) 0.26853(12) 0.58250(12) 0.01689(19) Uani 1 1 d . . . . .
C12 C 0.79699(12) 0.81946(13) 0.20488(12) 0.0186(2) Uani 1 1 d . . . . .
C13 C 0.69333(13) 0.86647(12) 0.14425(11) 0.0188(2) Uani 1 1 d . . . . .
C33 C 0.17348(12) 0.70353(13) 0.83775(12) 0.0195(2) Uani 1 1 d . . . . .
C35 C 0.38038(12) 0.78782(12) 0.70504(12) 0.01749(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0162(4) . ?
Cl2 Si1 2.0178(4) . ?
Cl3 Si1 2.0216(4) . ?
Si1 O1 1.5753(9) . ?
F31 C31 1.3424(12) . ?
F25 C25 1.3458(13) . ?
F21 C21 1.3416(12) . ?
F32 C32 1.3356(13) . ?
F14 C14 1.3350(13) . ?
F15 C15 1.3417(12) . ?
F22 C22 1.3350(14) . ?
F24 C24 1.3363(13) . ?
F35 C35 1.3414(14) . ?
F11 C11 1.3415(13) . ?
F23 C23 1.3261(13) . ?
F12 C12 1.3320(13) . ?
F34 C34 1.3314(13) . ?
F13 C13 1.3309(13) . ?
F33 C33 1.3283(14) . ?
O1 C1 1.4186(13) . ?
C10 C1 1.5393(14) . ?
C10 C15 1.3919(14) . ?
C10 C11 1.3983(15) . ?
C21 C20 1.3946(15) . ?
C21 C22 1.3876(15) . ?
C31 C32 1.3840(15) . ?
C31 C30 1.3963(15) . ?
C1 C20 1.5374(15) . ?
C1 C30 1.5383(15) . ?
C14 C15 1.3884(14) . ?
C14 C13 1.3793(16) . ?
C20 C25 1.3978(14) . ?
C24 C23 1.3846(18) . ?
C24 C25 1.3820(16) . ?
C32 C33 1.3804(16) . ?
C11 C12 1.3848(16) . ?
C34 C33 1.3858(18) . ?
C34 C35 1.3797(17) . ?
C23 C22 1.3818(16) . ?
C30 C35 1.3976(15) . ?
C12 C13 1.3835(17) . ?

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
Cl1 Si1 Cl2 108.898(19) . . ?
Cl1 Si1 Cl3 108.31(2) . . ?
Cl2 Si1 Cl3 109.442(19) . . ?
O1 Si1 Cl1 106.56(4) . . ?
O1 Si1 Cl2 111.49(4) . . ?
O1 Si1 Cl3 112.00(4) . . ?
C1 O1 Si1 160.26(8) . . ?
C15 C10 C1 124.93(9) . . ?
C15 C10 C11 115.53(9) . . ?
C11 C10 C1 119.49(9) . . ?
F21 C21 C20 122.19(9) . . ?
F21 C21 C22 115.37(10) . . ?
C22 C21 C20 122.38(10) . . ?
F31 C31 C32 115.77(9) . . ?
F31 C31 C30 121.27(9) . . ?
C32 C31 C30 122.88(10) . . ?
O1 C1 C10 104.28(8) . . ?
O1 C1 C20 108.38(8) . . ?
O1 C1 C30 107.79(9) . . ?
C20 C1 C10 112.16(8) . . ?
C20 C1 C30 111.90(8) . . ?
C30 C1 C10 111.89(8) . . ?
F14 C14 C15 119.81(10) . . ?
F14 C14 C13 120.04(10) . . ?
C13 C14 C15 120.11(10) . . ?
C21 C20 C1 125.16(9) . . ?
C21 C20 C25 115.47(10) . . ?
C25 C20 C1 119.27(9) . . ?
F24 C24 C23 120.37(10) . . ?
F24 C24 C25 120.05(11) . . ?
C25 C24 C23 119.56(10) . . ?
F15 C15 C10 121.78(9) . . ?
F15 C15 C14 115.58(9) . . ?
C14 C15 C10 122.56(10) . . ?
F32 C32 C31 119.77(10) . . ?
F32 C32 C33 120.33(10) . . ?
C33 C32 C31 119.87(10) . . ?
F11 C11 C10 120.38(10) . . ?
F11 C11 C12 116.69(10) . . ?
C12 C11 C10 122.83(10) . . ?
F34 C34 C33 119.97(11) . . ?
F34 C34 C35 119.80(11) . . ?
C35 C34 C33 120.22(10) . . ?
F23 C23 C24 120.86(11) . . ?
F23 C23 C22 119.93(11) . . ?
C22 C23 C24 119.20(10) . . ?
F25 C25 C20 119.69(10) . . ?
F25 C25 C24 117.11(10) . . ?
C24 C25 C20 123.15(11) . . ?
C31 C30 C1 124.53(9) . . ?
C31 C30 C35 115.42(10) . . ?
C35 C30 C1 119.88(9) . . ?
F22 C22 C21 119.43(10) . . ?
F22 C22 C23 120.33(10) . . ?
C23 C22 C21 120.21(11) . . ?
F12 C12 C11 119.96(11) . . ?
F12 C12 C13 120.27(10) . . ?
C13 C12 C11 119.76(10) . . ?
F13 C13 C14 120.05(11) . . ?
F13 C13 C12 120.75(11) . . ?
C14 C13 C12 119.19(10) . . ?
F33 C33 C32 120.28(11) . . ?
F33 C33 C34 120.71(11) . . ?
C32 C33 C34 119.01(11) . . ?
F35 C35 C34 116.54(10) . . ?
F35 C35 C30 120.83(10) . . ?
C34 C35 C30 122.57(11) . . ?

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 O1 C1 -176.3(2) . . . . ?
Cl2 Si1 O1 C1 65.0(3) . . . . ?
Cl3 Si1 O1 C1 -58.1(3) . . . . ?
Si1 O1 C1 C10 -170.4(2) . . . . ?
Si1 O1 C1 C20 -50.7(3) . . . . ?
Si1 O1 C1 C30 70.6(3) . . . . ?
F31 C31 C32 F32 2.37(14) . . . . ?
F31 C31 C32 C33 -175.85(10) . . . . ?
F31 C31 C30 C1 -0.21(15) . . . . ?
F31 C31 C30 C35 175.07(9) . . . . ?
F21 C21 C20 C1 -0.88(17) . . . . ?
F21 C21 C20 C25 175.48(10) . . . . ?
F21 C21 C22 F22 1.31(15) . . . . ?
F21 C21 C22 C23 -176.87(10) . . . . ?
F32 C32 C33 F33 0.74(16) . . . . ?
F32 C32 C33 C34 -178.30(10) . . . . ?
F14 C14 C15 F15 2.02(15) . . . . ?
F14 C14 C15 C10 179.01(10) . . . . ?
F14 C14 C13 F13 0.46(17) . . . . ?
F14 C14 C13 C12 -178.06(10) . . . . ?
F24 C24 C23 F23 -0.65(17) . . . . ?
F24 C24 C23 C22 178.34(10) . . . . ?
F24 C24 C25 F25 -2.46(16) . . . . ?
F24 C24 C25 C20 -179.67(10) . . . . ?
F11 C11 C12 F12 -2.61(16) . . . . ?
F11 C11 C12 C13 176.44(10) . . . . ?
F23 C23 C22 F22 1.50(17) . . . . ?
F23 C23 C22 C21 179.66(10) . . . . ?
F12 C12 C13 F13 0.26(17) . . . . ?
F12 C12 C13 C14 178.77(10) . . . . ?
F34 C34 C33 F33 0.09(17) . . . . ?
F34 C34 C33 C32 179.12(10) . . . . ?
F34 C34 C35 F35 -2.54(16) . . . . ?
F34 C34 C35 C30 -179.83(10) . . . . ?
O1 C1 C20 C21 -128.90(11) . . . . ?
O1 C1 C20 C25 54.87(13) . . . . ?
O1 C1 C30 C31 -141.21(10) . . . . ?
O1 C1 C30 C35 43.70(12) . . . . ?
C10 C1 C20 C21 -14.32(14) . . . . ?
C10 C1 C20 C25 169.45(9) . . . . ?
C10 C1 C30 C31 104.70(11) . . . . ?
C10 C1 C30 C35 -70.38(12) . . . . ?
C10 C11 C12 F12 -178.90(10) . . . . ?
C10 C11 C12 C13 0.15(18) . . . . ?
C21 C20 C25 F25 -175.28(9) . . . . ?
C21 C20 C25 C24 1.86(16) . . . . ?
C31 C32 C33 F33 178.95(10) . . . . ?
C31 C32 C33 C34 -0.09(17) . . . . ?
C31 C30 C35 F35 -175.77(9) . . . . ?
C31 C30 C35 C34 1.41(16) . . . . ?
C1 C10 C15 F15 -2.04(16) . . . . ?
C1 C10 C15 C14 -178.84(10) . . . . ?
C1 C10 C11 F11 2.05(15) . . . . ?
C1 C10 C11 C12 178.21(10) . . . . ?
C1 C20 C25 F25 1.32(15) . . . . ?
C1 C20 C25 C24 178.46(10) . . . . ?
C1 C30 C35 F35 -0.25(15) . . . . ?
C1 C30 C35 C34 176.93(10) . . . . ?
C20 C21 C22 F22 178.57(10) . . . . ?
C20 C21 C22 C23 0.40(17) . . . . ?
C20 C1 C30 C31 -22.14(13) . . . . ?
C20 C1 C30 C35 162.78(9) . . . . ?
C24 C23 C22 F22 -177.50(10) . . . . ?
C24 C23 C22 C21 0.66(17) . . . . ?
C15 C10 C1 O1 -134.83(11) . . . . ?
C15 C10 C1 C20 108.11(12) . . . . ?
C15 C10 C1 C30 -18.59(14) . . . . ?
C15 C10 C11 F11 -175.45(10) . . . . ?
C15 C10 C11 C12 0.71(16) . . . . ?
C15 C14 C13 F13 178.04(10) . . . . ?
C15 C14 C13 C12 -0.49(17) . . . . ?
C32 C31 C30 C1 -176.82(10) . . . . ?
C32 C31 C30 C35 -1.53(15) . . . . ?
C11 C10 C1 O1 47.92(12) . . . . ?
C11 C10 C1 C20 -69.14(12) . . . . ?
C11 C10 C1 C30 164.16(9) . . . . ?
C11 C10 C15 F15 175.31(9) . . . . ?
C11 C10 C15 C14 -1.50(16) . . . . ?
C11 C12 C13 F13 -178.79(10) . . . . ?
C11 C12 C13 C14 -0.28(17) . . . . ?
C23 C24 C25 F25 176.30(10) . . . . ?
C23 C24 C25 C20 -0.91(17) . . . . ?
C25 C24 C23 F23 -179.40(10) . . . . ?
C25 C24 C23 C22 -0.41(17) . . . . ?
C30 C31 C32 F32 179.14(9) . . . . ?
C30 C31 C32 C33 0.92(16) . . . . ?
C30 C1 C20 C21 112.38(11) . . . . ?
C30 C1 C20 C25 -63.86(12) . . . . ?
C22 C21 C20 C1 -177.96(10) . . . . ?
C22 C21 C20 C25 -1.60(16) . . . . ?
C13 C14 C15 F15 -175.55(10) . . . . ?
C13 C14 C15 C10 1.43(17) . . . . ?
C33 C34 C35 F35 176.61(10) . . . . ?
C33 C34 C35 C30 -0.69(17) . . . . ?
C35 C34 C33 F33 -179.06(10) . . . . ?
C35 C34 C33 C32 -0.02(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_feigef200831_0m
_database_code_depnum_ccdc_archive 'CCDC 2114064'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_feigef200831_0m     
;
PROBLEM: Atom O2              has ADP max/min Ratio .....        5.5 prolat
RESPONSE: The O atom belongs to flexible siloxane linkage (flat bending potential). Attempts to split over two sites gave rise to a run away atom
;
# Added during the CSD deposition process: Tuesday 05 October 2021 07:14 PM
# end Validation Reply Form

_audit_creation_date             2020-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 Cl4 F30 O3 Si2'
_chemical_formula_sum            'C38 Cl4 F30 O3 Si2'
_chemical_formula_weight         1272.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0060 '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'

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

_cell_length_a                   9.7408(6)
_cell_length_b                   9.8621(5)
_cell_length_c                   11.9048(6)
_cell_angle_alpha                85.373(2)
_cell_angle_beta                 78.198(2)
_cell_angle_gamma                63.964(2)
_cell_volume                     1005.80(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28633
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3713
_reflns_number_total             4964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.2811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cl2(0.53) Cl3(0.47)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27583(8) 0.78967(7) 1.09485(6) 0.02718(16) Uani 1 1 d . . . . .
Si1 Si 0.12699(8) 0.82946(9) 0.98843(6) 0.02248(18) Uani 1 1 d . . . . .
Cl2 Cl 0.0312(3) 0.6678(3) 1.0292(3) 0.0279(5) Uani 0.53 1 d . . . A 1
F11 F 0.61002(15) 0.46103(15) 0.67874(12) 0.0202(3) Uani 1 1 d . . . . .
F35 F 0.37874(16) 0.49889(15) 0.91729(12) 0.0188(3) Uani 1 1 d . . . . .
F31 F 0.22870(18) 0.64704(16) 0.55598(12) 0.0235(3) Uani 1 1 d . . . . .
F25 F -0.00484(16) 0.93632(18) 0.75134(12) 0.0254(3) Uani 1 1 d . . . . .
F24 F -0.09611(17) 1.15987(17) 0.60683(13) 0.0279(4) Uani 1 1 d . . . . .
F15 F 0.38354(18) 0.94713(16) 0.85037(13) 0.0274(4) Uani 1 1 d . . . . .
F12 F 0.88692(16) 0.42739(17) 0.70454(14) 0.0264(3) Uani 1 1 d . . . . .
F32 F 0.18513(17) 0.40266(17) 0.54899(13) 0.0254(3) Uani 1 1 d . . . . .
F34 F 0.34289(19) 0.24804(17) 0.90410(14) 0.0284(4) Uani 1 1 d . . . . .
F33 F 0.24286(19) 0.19769(17) 0.71944(15) 0.0310(4) Uani 1 1 d . . . . .
F14 F 0.6637(2) 0.90804(19) 0.87489(15) 0.0353(4) Uani 1 1 d . . . . .
F23 F 0.1115(2) 1.19137(19) 0.42679(15) 0.0341(4) Uani 1 1 d . . . . .
F13 F 0.91899(19) 0.6474(2) 0.80261(15) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.21346(19) 0.80022(18) 0.86059(14) 0.0202(4) Uani 1 1 d . . . . .
F21 F 0.51217(18) 0.7683(2) 0.54606(14) 0.0496(6) Uani 1 1 d . . . . .
F22 F 0.4155(2) 0.9881(3) 0.39789(16) 0.0534(6) Uani 1 1 d . . . . .
O2 O 0.000000 1.000000 1.000000 0.0653(13) Uani 1 2 d S T P A .
C25 C 0.1062(3) 0.9518(3) 0.67136(19) 0.0137(4) Uani 1 1 d . . . . .
C24 C 0.0559(3) 1.0667(3) 0.5940(2) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.7614(3) 0.5530(3) 0.7439(2) 0.0183(5) Uani 1 1 d . . . . .
C20 C 0.2615(3) 0.8507(3) 0.66424(19) 0.0144(5) Uani 1 1 d . . . . .
C30 C 0.2999(2) 0.5876(3) 0.73997(19) 0.0131(4) Uani 1 1 d . . . . .
C10 C 0.4812(3) 0.7020(3) 0.77058(19) 0.0135(4) Uani 1 1 d . . . . .
C23 C 0.1592(3) 1.0823(3) 0.5033(2) 0.0225(5) Uani 1 1 d . . . . .
C11 C 0.6151(3) 0.5722(3) 0.73285(19) 0.0147(5) Uani 1 1 d . . . . .
C33 C 0.2628(3) 0.3222(3) 0.7259(2) 0.0207(5) Uani 1 1 d . . . . .
C31 C 0.2546(3) 0.5550(3) 0.6461(2) 0.0161(5) Uani 1 1 d . . . . .
C32 C 0.2342(3) 0.4259(3) 0.6396(2) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.3286(3) 0.4788(3) 0.8252(2) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.5043(3) 0.8141(3) 0.8178(2) 0.0189(5) Uani 1 1 d . . . . .
C21 C 0.3614(3) 0.8670(3) 0.5680(2) 0.0261(6) Uani 1 1 d . . . . .
C13 C 0.7773(3) 0.6649(3) 0.7936(2) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.3159(3) 0.7321(2) 0.75760(19) 0.0132(4) Uani 1 1 d . . . . .
C14 C 0.6487(3) 0.7962(3) 0.8301(2) 0.0221(5) Uani 1 1 d . . . . .
C34 C 0.3118(3) 0.3483(3) 0.8197(2) 0.0197(5) Uani 1 1 d . . . . .
C22 C 0.3126(3) 0.9800(4) 0.4893(2) 0.0293(6) Uani 1 1 d . . . . .
Cl3 Cl 0.0022(5) 0.7298(4) 1.0397(4) 0.0525(10) Uani 0.47 1 d . . . A -1


_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
Cl1 Si1 2.0081(9) . ?
Si1 Cl2 2.155(3) . ?
Si1 O1 1.5627(17) . ?
Si1 O2 1.5872(7) . ?
Si1 Cl3 1.862(4) . ?
Cl2 Cl3 0.561(4) . ?
F11 C11 1.339(3) . ?
F35 C35 1.349(3) . ?
F31 C31 1.338(3) . ?
F25 C25 1.342(3) . ?
F24 C24 1.340(3) . ?
F15 C15 1.340(3) . ?
F12 C12 1.333(3) . ?
F32 C32 1.338(3) . ?
F34 C34 1.334(3) . ?
F33 C33 1.335(3) . ?
F14 C14 1.338(3) . ?
F23 C23 1.334(3) . ?
F13 C13 1.339(3) . ?
O1 C1 1.412(3) . ?
F21 C21 1.343(3) . ?
F22 C22 1.344(3) . ?
C25 C24 1.379(3) . ?
C25 C20 1.388(3) . ?
C24 C23 1.367(4) . ?
C12 C11 1.386(3) . ?
C12 C13 1.373(4) . ?
C20 C21 1.391(3) . ?
C20 C1 1.540(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.391(3) . ?
C30 C1 1.535(3) . ?
C10 C11 1.389(3) . ?
C10 C15 1.399(3) . ?
C10 C1 1.542(3) . ?
C23 C22 1.372(4) . ?
C33 C32 1.370(4) . ?
C33 C34 1.383(4) . ?
C31 C32 1.383(4) . ?
C35 C34 1.375(3) . ?
C15 C14 1.376(4) . ?
C21 C22 1.376(4) . ?
C13 C14 1.371(4) . ?

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
Cl1 Si1 Cl2 106.69(9) . . ?
O1 Si1 Cl1 111.24(8) . . ?
O1 Si1 Cl2 106.87(11) . . ?
O1 Si1 O2 107.82(7) . . ?
O1 Si1 Cl3 116.29(16) . . ?
O2 Si1 Cl1 110.34(4) . . ?
O2 Si1 Cl2 113.88(8) . . ?
O2 Si1 Cl3 100.66(12) . . ?
Cl3 Si1 Cl1 109.92(14) . . ?
Cl3 Si1 Cl2 13.72(14) . . ?
Cl3 Cl2 Si1 51.9(7) . . ?
C1 O1 Si1 163.39(16) . . ?
Si1 O2 Si1 180.00(6) . 2_577 ?
F25 C25 C24 116.2(2) . . ?
F25 C25 C20 120.9(2) . . ?
C24 C25 C20 122.8(2) . . ?
F24 C24 C25 119.2(2) . . ?
F24 C24 C23 120.4(2) . . ?
C23 C24 C25 120.3(2) . . ?
F12 C12 C11 120.2(2) . . ?
F12 C12 C13 119.9(2) . . ?
C13 C12 C11 119.8(2) . . ?
C25 C20 C21 114.8(2) . . ?
C25 C20 C1 121.5(2) . . ?
C21 C20 C1 123.7(2) . . ?
C31 C30 C35 115.4(2) . . ?
C31 C30 C1 125.8(2) . . ?
C35 C30 C1 118.8(2) . . ?
C11 C10 C15 115.5(2) . . ?
C11 C10 C1 124.8(2) . . ?
C15 C10 C1 119.6(2) . . ?
F23 C23 C24 120.9(2) . . ?
F23 C23 C22 120.2(2) . . ?
C24 C23 C22 118.9(2) . . ?
F11 C11 C12 116.2(2) . . ?
F11 C11 C10 121.4(2) . . ?
C12 C11 C10 122.4(2) . . ?
F33 C33 C32 120.1(2) . . ?
F33 C33 C34 120.5(2) . . ?
C32 C33 C34 119.3(2) . . ?
F31 C31 C30 121.8(2) . . ?
F31 C31 C32 115.9(2) . . ?
C32 C31 C30 122.3(2) . . ?
F32 C32 C33 119.9(2) . . ?
F32 C32 C31 119.8(2) . . ?
C33 C32 C31 120.3(2) . . ?
F35 C35 C30 119.2(2) . . ?
F35 C35 C34 117.4(2) . . ?
C34 C35 C30 123.4(2) . . ?
F15 C15 C10 120.1(2) . . ?
F15 C15 C14 117.1(2) . . ?
C14 C15 C10 122.8(2) . . ?
F21 C21 C20 120.6(2) . . ?
F21 C21 C22 116.4(2) . . ?
C22 C21 C20 123.0(2) . . ?
F13 C13 C12 119.8(2) . . ?
F13 C13 C14 120.3(2) . . ?
C14 C13 C12 119.8(2) . . ?
O1 C1 C20 105.12(17) . . ?
O1 C1 C30 106.88(18) . . ?
O1 C1 C10 107.66(18) . . ?
C20 C1 C10 110.15(18) . . ?
C30 C1 C20 113.26(18) . . ?
C30 C1 C10 113.23(18) . . ?
F14 C14 C15 120.1(2) . . ?
F14 C14 C13 120.2(2) . . ?
C13 C14 C15 119.7(2) . . ?
F34 C34 C33 120.5(2) . . ?
F34 C34 C35 120.2(2) . . ?
C35 C34 C33 119.3(2) . . ?
F22 C22 C23 120.2(2) . . ?
F22 C22 C21 119.7(3) . . ?
C23 C22 C21 120.1(2) . . ?
Cl2 Cl3 Si1 114.4(8) . . ?

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 O1 C1 57.4(6) . . . . ?
Cl1 Si1 Cl3 Cl2 -78.7(9) . . . . ?
Si1 O1 C1 C20 174.9(5) . . . . ?
Si1 O1 C1 C30 54.3(7) . . . . ?
Si1 O1 C1 C10 -67.7(7) . . . . ?
Cl2 Si1 O1 C1 -58.7(6) . . . . ?
F35 C35 C34 F34 0.8(3) . . . . ?
F35 C35 C34 C33 -179.1(2) . . . . ?
F31 C31 C32 F32 -2.6(3) . . . . ?
F31 C31 C32 C33 177.9(2) . . . . ?
F25 C25 C24 F24 3.9(3) . . . . ?
F25 C25 C24 C23 -173.9(2) . . . . ?
F25 C25 C20 C21 171.3(2) . . . . ?
F25 C25 C20 C1 -9.3(3) . . . . ?
F24 C24 C23 F23 0.9(4) . . . . ?
F24 C24 C23 C22 -176.5(2) . . . . ?
F15 C15 C14 F14 1.2(4) . . . . ?
F15 C15 C14 C13 -177.2(2) . . . . ?
F12 C12 C11 F11 -1.8(3) . . . . ?
F12 C12 C11 C10 -178.8(2) . . . . ?
F12 C12 C13 F13 -0.1(4) . . . . ?
F12 C12 C13 C14 177.6(2) . . . . ?
F33 C33 C32 F32 0.5(3) . . . . ?
F33 C33 C32 C31 179.9(2) . . . . ?
F33 C33 C34 F34 1.3(4) . . . . ?
F33 C33 C34 C35 -178.8(2) . . . . ?
F23 C23 C22 F22 -0.7(4) . . . . ?
F23 C23 C22 C21 -179.6(3) . . . . ?
F13 C13 C14 F14 0.1(4) . . . . ?
F13 C13 C14 C15 178.5(2) . . . . ?
O1 Si1 Cl3 Cl2 48.8(9) . . . . ?
F21 C21 C22 F22 -1.3(4) . . . . ?
F21 C21 C22 C23 177.7(3) . . . . ?
O2 Si1 O1 C1 178.5(6) . . . . ?
O2 Si1 Cl3 Cl2 164.9(9) . . . . ?
C25 C24 C23 F23 178.8(2) . . . . ?
C25 C24 C23 C22 1.4(4) . . . . ?
C25 C20 C21 F21 -174.3(2) . . . . ?
C25 C20 C21 C22 3.8(4) . . . . ?
C25 C20 C1 O1 -31.5(3) . . . . ?
C25 C20 C1 C30 84.8(3) . . . . ?
C25 C20 C1 C10 -147.2(2) . . . . ?
C24 C25 C20 C21 -4.7(3) . . . . ?
C24 C25 C20 C1 174.7(2) . . . . ?
C24 C23 C22 F22 176.8(3) . . . . ?
C24 C23 C22 C21 -2.2(4) . . . . ?
C12 C13 C14 F14 -177.6(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C20 C25 C24 F24 -179.9(2) . . . . ?
C20 C25 C24 C23 2.2(4) . . . . ?
C20 C21 C22 F22 -179.5(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C30 C31 C32 F32 177.7(2) . . . . ?
C30 C31 C32 C33 -1.8(4) . . . . ?
C30 C35 C34 F34 179.3(2) . . . . ?
C30 C35 C34 C33 -0.6(4) . . . . ?
C10 C15 C14 F14 179.4(2) . . . . ?
C10 C15 C14 C13 1.0(4) . . . . ?
C11 C12 C13 F13 -179.0(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C11 C10 C15 F15 176.0(2) . . . . ?
C11 C10 C15 C14 -2.1(3) . . . . ?
C11 C10 C1 O1 139.1(2) . . . . ?
C11 C10 C1 C20 -106.8(2) . . . . ?
C11 C10 C1 C30 21.1(3) . . . . ?
C31 C30 C35 F35 177.55(19) . . . . ?
C31 C30 C35 C34 -0.9(3) . . . . ?
C31 C30 C1 O1 120.6(2) . . . . ?
C31 C30 C1 C20 5.3(3) . . . . ?
C31 C30 C1 C10 -121.0(2) . . . . ?
C32 C33 C34 F34 -178.9(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C35 C30 C31 F31 -177.5(2) . . . . ?
C35 C30 C31 C32 2.1(3) . . . . ?
C35 C30 C1 O1 -57.6(3) . . . . ?
C35 C30 C1 C20 -172.86(19) . . . . ?
C35 C30 C1 C10 60.8(3) . . . . ?
C15 C10 C11 F11 -175.3(2) . . . . ?
C15 C10 C11 C12 1.6(3) . . . . ?
C15 C10 C1 O1 -44.6(3) . . . . ?
C15 C10 C1 C20 69.5(3) . . . . ?
C15 C10 C1 C30 -162.5(2) . . . . ?
C21 C20 C1 O1 147.7(2) . . . . ?
C21 C20 C1 C30 -95.9(3) . . . . ?
C21 C20 C1 C10 32.0(3) . . . . ?
C13 C12 C11 F11 177.0(2) . . . . ?
C13 C12 C11 C10 0.0(4) . . . . ?
C1 C20 C21 F21 6.4(4) . . . . ?
C1 C20 C21 C22 -175.5(3) . . . . ?
C1 C30 C31 F31 4.2(3) . . . . ?
C1 C30 C31 C32 -176.1(2) . . . . ?
C1 C30 C35 F35 -4.1(3) . . . . ?
C1 C30 C35 C34 177.4(2) . . . . ?
C1 C10 C11 F11 1.2(3) . . . . ?
C1 C10 C11 C12 178.1(2) . . . . ?
C1 C10 C15 F15 -0.7(3) . . . . ?
C1 C10 C15 C14 -178.8(2) . . . . ?
C34 C33 C32 F32 -179.3(2) . . . . ?
C34 C33 C32 C31 0.2(4) . . . . ?
Cl3 Si1 O1 C1 -69.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_feigef201030_0m
_database_code_depnum_ccdc_archive 'CCDC 2114065'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H4 F30 O7 Si2'
_chemical_formula_sum            'C38 H4 F30 O7 Si2'
_chemical_formula_weight         1198.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   11.0814(13)
_cell_length_b                   13.9764(15)
_cell_length_c                   14.1905(17)
_cell_angle_alpha                108.150(4)
_cell_angle_beta                 104.185(4)
_cell_angle_gamma                100.559(4)
_cell_volume                     1942.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7350.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7278
_reflns_number_total             9698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1122P)²+1.2350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Idealised tetrahedral OH refined as rotating group:
 O6(H6), O7(H7), O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.01198(7) 0.92314(6) 0.32601(6) 0.01998(17) Uani 1 1 d . . . . .
Si2 Si 0.28339(7) 0.90952(5) 0.44334(6) 0.01692(16) Uani 1 1 d . . . . .
F11 F -0.19462(15) 0.92591(12) 0.04752(12) 0.0210(3) Uani 1 1 d . . . . .
F51 F 0.15649(16) 0.68590(13) 0.64450(13) 0.0259(4) Uani 1 1 d . . . . .
F12 F -0.38585(16) 1.00410(14) 0.08688(13) 0.0264(4) Uani 1 1 d . . . . .
F13 F -0.52298(16) 0.93755(14) 0.19980(14) 0.0276(4) Uani 1 1 d . . . . .
F15 F -0.27641(16) 0.70572(13) 0.23348(14) 0.0262(4) Uani 1 1 d . . . . .
F55 F 0.49592(15) 0.80644(13) 0.52370(14) 0.0268(4) Uani 1 1 d . . . . .
F35 F 0.08649(16) 0.66697(13) 0.15710(13) 0.0266(4) Uani 1 1 d . . . . .
F45 F 0.10520(15) 0.84037(12) 0.56516(13) 0.0239(3) Uani 1 1 d . . . . .
F65 F 0.32161(16) 0.68435(13) 0.27292(14) 0.0261(4) Uani 1 1 d . . . . .
F25 F -0.24482(15) 0.70280(14) -0.08465(13) 0.0275(4) Uani 1 1 d . . . . .
O5 O 0.24584(18) 0.78477(14) 0.41792(14) 0.0195(4) Uani 1 1 d . . . . .
F23 F 0.10570(17) 0.84973(14) -0.17189(13) 0.0282(4) Uani 1 1 d . . . . .
F41 F 0.03214(16) 0.50055(13) 0.31336(13) 0.0259(4) Uani 1 1 d . . . . .
F31 F -0.36923(16) 0.60083(13) 0.01659(15) 0.0299(4) Uani 1 1 d . . . . .
F44 F -0.15047(16) 0.80315(14) 0.52907(14) 0.0295(4) Uani 1 1 d . . . . .
F43 F -0.31610(16) 0.61893(15) 0.37970(15) 0.0308(4) Uani 1 1 d . . . . .
O1 O -0.02326(17) 0.80780(14) 0.23307(14) 0.0180(4) Uani 1 1 d . . . . .
F24 F -0.14665(18) 0.74090(15) -0.22831(13) 0.0311(4) Uani 1 1 d . . . . .
F22 F 0.25918(15) 0.91924(14) 0.03340(14) 0.0292(4) Uani 1 1 d . . . . .
F21 F 0.16664(15) 0.88479(14) 0.17593(13) 0.0255(4) Uani 1 1 d . . . . .
F62 F 0.3538(2) 0.38289(14) 0.43479(15) 0.0376(5) Uani 1 1 d . . . . .
F63 F 0.45825(18) 0.39120(15) 0.28228(16) 0.0369(5) Uani 1 1 d . . . . .
F14 F -0.46289(18) 0.78961(14) 0.27475(15) 0.0318(4) Uani 1 1 d . . . . .
F42 F -0.21957(16) 0.47093(14) 0.27368(14) 0.0309(4) Uani 1 1 d . . . . .
F64 F 0.43376(17) 0.54169(15) 0.20094(14) 0.0320(4) Uani 1 1 d . . . . .
F54 F 0.66147(17) 0.87695(15) 0.71848(16) 0.0376(5) Uani 1 1 d . . . . .
F34 F 0.05524(19) 0.46383(15) 0.11682(15) 0.0346(4) Uani 1 1 d . . . . .
O4 O 0.15107(19) 0.93948(15) 0.40665(16) 0.0249(4) Uani 1 1 d . . . . .
F52 F 0.3249(2) 0.75543(15) 0.83642(14) 0.0345(4) Uani 1 1 d . . . . .
F61 F 0.23807(19) 0.52833(13) 0.51137(14) 0.0302(4) Uani 1 1 d . . . . .
O6 O 0.35575(19) 0.98021(15) 0.56515(15) 0.0224(4) Uani 1 1 d . . . . .
H6 H 0.435128 1.003842 0.575263 0.034 Uiso 1 1 calc GR . . . .
O7 O 0.37787(19) 0.93227(16) 0.37632(16) 0.0260(4) Uani 1 1 d . . . . .
H7 H 0.349775 0.884981 0.316144 0.039 Uiso 1 1 calc GR . . . .
F32 F -0.3949(2) 0.39789(15) -0.02476(18) 0.0423(5) Uani 1 1 d . . . . .
C1 C -0.1110(2) 0.7662(2) 0.1293(2) 0.0172(5) Uani 1 1 d . . . . .
C24 C -0.0708(3) 0.7767(2) -0.1279(2) 0.0219(5) Uani 1 1 d . . . . .
F53 F 0.5780(2) 0.85178(15) 0.87634(15) 0.0406(5) Uani 1 1 d . . . . .
C65 C 0.3283(2) 0.6153(2) 0.3187(2) 0.0199(5) Uani 1 1 d . . . . .
O2 O 0.0120(2) 1.00822(16) 0.27099(17) 0.0301(5) Uani 1 1 d . . . . .
H2 H 0.035338 1.068854 0.317223 0.045 Uiso 1 1 calc GR . . . .
O3 O -0.0912(2) 0.92056(19) 0.38827(18) 0.0359(5) Uani 1 1 d . . . . .
H3 H -0.105073 0.979566 0.407858 0.054 Uiso 1 1 calc GR . . . .
C14 C -0.3990(3) 0.8203(2) 0.2158(2) 0.0225(5) Uani 1 1 d . . . . .
C63 C 0.3984(3) 0.4626(2) 0.3188(2) 0.0262(6) Uani 1 1 d . . . . .
F33 F -0.1872(2) 0.32704(15) 0.02618(19) 0.0459(5) Uani 1 1 d . . . . .
C20 C -0.0463(2) 0.7941(2) 0.0529(2) 0.0178(5) Uani 1 1 d . . . . .
C22 C 0.1334(3) 0.8691(2) 0.0045(2) 0.0215(5) Uani 1 1 d . . . . .
C13 C -0.4288(3) 0.8959(2) 0.1787(2) 0.0218(5) Uani 1 1 d . . . . .
C42 C -0.1393(3) 0.5618(2) 0.3471(2) 0.0234(6) Uani 1 1 d . . . . .
C60 C 0.2805(2) 0.6173(2) 0.4004(2) 0.0184(5) Uani 1 1 d . . . . .
C21 C 0.0822(2) 0.8491(2) 0.0780(2) 0.0192(5) Uani 1 1 d . . . . .
C55 C 0.4492(3) 0.7955(2) 0.5994(2) 0.0224(6) Uani 1 1 d . . . . .
C50 C 0.3170(3) 0.7474(2) 0.5757(2) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.2297(2) 0.7066(2) 0.4597(2) 0.0183(5) Uani 1 1 d . . . . .
C25 C -0.1202(3) 0.7576(2) -0.0534(2) 0.0214(5) Uani 1 1 d . . . . .
C40 C 0.0821(2) 0.6731(2) 0.4422(2) 0.0182(5) Uani 1 1 d . . . . .
C31 C -0.2611(3) 0.5718(2) 0.0446(2) 0.0240(6) Uani 1 1 d . . . . .
C32 C -0.2770(3) 0.4657(2) 0.0215(3) 0.0307(7) Uani 1 1 d . . . . .
C64 C 0.3872(3) 0.5388(2) 0.2786(2) 0.0236(6) Uani 1 1 d . . . . .
C34 C -0.0501(3) 0.4985(2) 0.0944(2) 0.0275(6) Uani 1 1 d . . . . .
C41 C -0.0058(3) 0.5791(2) 0.3685(2) 0.0208(5) Uani 1 1 d . . . . .
C15 C -0.3022(3) 0.7781(2) 0.1939(2) 0.0220(5) Uani 1 1 d . . . . .
C11 C -0.2607(2) 0.8859(2) 0.1005(2) 0.0177(5) Uani 1 1 d . . . . .
C10 C -0.2305(2) 0.8077(2) 0.1342(2) 0.0180(5) Uani 1 1 d . . . . .
C54 C 0.5363(3) 0.8311(2) 0.6995(3) 0.0280(6) Uani 1 1 d . . . . .
C62 C 0.3474(3) 0.4597(2) 0.3972(2) 0.0279(6) Uani 1 1 d . . . . .
C45 C 0.0279(3) 0.7471(2) 0.4926(2) 0.0201(5) Uani 1 1 d . . . . .
C51 C 0.2792(3) 0.7352(2) 0.6584(2) 0.0224(5) Uani 1 1 d . . . . .
C30 C -0.1403(3) 0.6454(2) 0.0959(2) 0.0197(5) Uani 1 1 d . . . . .
C23 C 0.0570(3) 0.8333(2) -0.0994(2) 0.0209(5) Uani 1 1 d . . . . .
C12 C -0.3586(3) 0.9294(2) 0.1213(2) 0.0211(5) Uani 1 1 d . . . . .
C44 C -0.1046(3) 0.7299(2) 0.4748(2) 0.0231(6) Uani 1 1 d . . . . .
C35 C -0.0351(3) 0.6046(2) 0.1171(2) 0.0231(6) Uani 1 1 d . . . . .
C61 C 0.2899(3) 0.5358(2) 0.4367(2) 0.0235(6) Uani 1 1 d . . . . .
C53 C 0.4944(3) 0.8186(2) 0.7791(2) 0.0296(7) Uani 1 1 d . . . . .
C43 C -0.1885(3) 0.6360(2) 0.3997(2) 0.0241(6) Uani 1 1 d . . . . .
C52 C 0.3656(3) 0.7707(2) 0.7597(2) 0.0268(6) Uani 1 1 d . . . . .
C33 C -0.1716(3) 0.4290(2) 0.0477(3) 0.0319(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6380(19) . ?
Si1 O4 1.607(2) . ?
Si1 O2 1.613(2) . ?
Si1 O3 1.609(2) . ?
Si2 O5 1.6162(19) . ?
Si2 O4 1.607(2) . ?
Si2 O6 1.604(2) . ?
Si2 O7 1.630(2) . ?
F11 C11 1.340(3) . ?
F51 C51 1.343(3) . ?
F12 C12 1.334(3) . ?
F13 C13 1.336(3) . ?
F15 C15 1.342(3) . ?
F55 C55 1.339(3) . ?
F35 C35 1.336(3) . ?
F45 C45 1.348(3) . ?
F65 C65 1.323(3) . ?
F25 C25 1.338(3) . ?
O5 C2 1.401(3) . ?
F23 C23 1.333(3) . ?
F41 C41 1.338(3) . ?
F31 C31 1.343(3) . ?
F44 C44 1.339(3) . ?
F43 C43 1.332(3) . ?
O1 C1 1.417(3) . ?
F24 C24 1.342(3) . ?
F22 C22 1.336(3) . ?
F21 C21 1.347(3) . ?
F62 C62 1.345(3) . ?
F63 C63 1.339(3) . ?
F14 C14 1.336(3) . ?
F42 C42 1.340(3) . ?
F64 C64 1.335(3) . ?
F54 C54 1.338(3) . ?
F34 C34 1.349(3) . ?
F52 C52 1.335(4) . ?
F61 C61 1.345(3) . ?
O6 H6 0.8400 . ?
O7 H7 0.8400 . ?
F32 C32 1.332(4) . ?
C1 C20 1.544(4) . ?
C1 C10 1.549(3) . ?
C1 C30 1.550(4) . ?
C24 C25 1.377(4) . ?
C24 C23 1.380(4) . ?
F53 C53 1.339(3) . ?
C65 C60 1.384(4) . ?
C65 C64 1.397(4) . ?
O2 H2 0.8400 . ?
O3 H3 0.8400 . ?
C14 C13 1.376(4) . ?
C14 C15 1.370(4) . ?
C63 C64 1.366(4) . ?
C63 C62 1.372(5) . ?
F33 C33 1.329(3) . ?
C20 C21 1.388(4) . ?
C20 C25 1.403(4) . ?
C22 C21 1.378(4) . ?
C22 C23 1.384(4) . ?
C13 C12 1.379(4) . ?
C42 C41 1.393(4) . ?
C42 C43 1.362(4) . ?
C60 C2 1.555(4) . ?
C60 C61 1.399(4) . ?
C55 C50 1.403(4) . ?
C55 C54 1.381(4) . ?
C50 C2 1.551(4) . ?
C50 C51 1.385(4) . ?
C2 C40 1.550(3) . ?
C40 C41 1.395(4) . ?
C40 C45 1.385(4) . ?
C31 C32 1.382(4) . ?
C31 C30 1.389(4) . ?
C32 C33 1.376(5) . ?
C34 C35 1.384(4) . ?
C34 C33 1.370(5) . ?
C15 C10 1.395(4) . ?
C11 C10 1.385(4) . ?
C11 C12 1.386(4) . ?
C54 C53 1.369(5) . ?
C62 C61 1.379(4) . ?
C45 C44 1.389(4) . ?
C51 C52 1.392(4) . ?
C30 C35 1.398(4) . ?
C44 C43 1.385(4) . ?
C53 C52 1.380(5) . ?

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
O4 Si1 O1 106.14(10) . . ?
O4 Si1 O2 113.44(12) . . ?
O4 Si1 O3 107.21(12) . . ?
O2 Si1 O1 107.18(11) . . ?
O3 Si1 O1 108.98(12) . . ?
O3 Si1 O2 113.59(13) . . ?
O5 Si2 O7 107.07(11) . . ?
O4 Si2 O5 107.64(10) . . ?
O4 Si2 O7 110.89(12) . . ?
O6 Si2 O5 113.92(11) . . ?
O6 Si2 O4 108.08(11) . . ?
O6 Si2 O7 109.25(11) . . ?
C2 O5 Si2 145.68(18) . . ?
C1 O1 Si1 130.16(16) . . ?
Si1 O4 Si2 154.04(14) . . ?
Si2 O6 H6 109.5 . . ?
Si2 O7 H7 109.5 . . ?
O1 C1 C20 111.5(2) . . ?
O1 C1 C10 106.6(2) . . ?
O1 C1 C30 105.1(2) . . ?
C20 C1 C10 113.6(2) . . ?
C20 C1 C30 105.7(2) . . ?
C10 C1 C30 114.2(2) . . ?
F24 C24 C25 120.3(3) . . ?
F24 C24 C23 119.7(2) . . ?
C25 C24 C23 120.0(2) . . ?
F65 C65 C60 123.1(2) . . ?
F65 C65 C64 115.4(2) . . ?
C60 C65 C64 121.5(3) . . ?
Si1 O2 H2 109.5 . . ?
Si1 O3 H3 109.5 . . ?
F14 C14 C13 120.0(2) . . ?
F14 C14 C15 120.2(3) . . ?
C15 C14 C13 119.8(2) . . ?
F63 C63 C64 120.5(3) . . ?
F63 C63 C62 120.1(3) . . ?
C64 C63 C62 119.4(3) . . ?
C21 C20 C1 126.2(2) . . ?
C21 C20 C25 115.3(2) . . ?
C25 C20 C1 118.5(2) . . ?
F22 C22 C21 119.5(2) . . ?
F22 C22 C23 120.0(2) . . ?
C21 C22 C23 120.5(2) . . ?
F13 C13 C14 120.2(2) . . ?
F13 C13 C12 120.6(2) . . ?
C14 C13 C12 119.2(2) . . ?
F42 C42 C41 119.3(3) . . ?
F42 C42 C43 120.0(2) . . ?
C43 C42 C41 120.8(3) . . ?
C65 C60 C2 125.3(2) . . ?
C65 C60 C61 115.9(2) . . ?
C61 C60 C2 118.6(2) . . ?
F21 C21 C20 122.1(2) . . ?
F21 C21 C22 115.3(2) . . ?
C22 C21 C20 122.6(2) . . ?
F55 C55 C50 120.3(2) . . ?
F55 C55 C54 117.4(3) . . ?
C54 C55 C50 122.3(3) . . ?
C55 C50 C2 117.6(2) . . ?
C51 C50 C55 115.9(2) . . ?
C51 C50 C2 126.4(2) . . ?
O5 C2 C60 107.7(2) . . ?
O5 C2 C50 111.0(2) . . ?
O5 C2 C40 104.4(2) . . ?
C50 C2 C60 105.1(2) . . ?
C40 C2 C60 113.9(2) . . ?
C40 C2 C50 114.6(2) . . ?
F25 C25 C24 117.9(2) . . ?
F25 C25 C20 119.2(2) . . ?
C24 C25 C20 122.9(2) . . ?
C41 C40 C2 125.6(2) . . ?
C45 C40 C2 118.2(2) . . ?
C45 C40 C41 115.6(2) . . ?
F31 C31 C32 116.5(3) . . ?
F31 C31 C30 121.3(2) . . ?
C32 C31 C30 122.2(3) . . ?
F32 C32 C31 120.4(3) . . ?
F32 C32 C33 119.2(3) . . ?
C33 C32 C31 120.4(3) . . ?
F64 C64 C65 119.0(3) . . ?
F64 C64 C63 120.3(3) . . ?
C63 C64 C65 120.7(3) . . ?
F34 C34 C35 119.8(3) . . ?
F34 C34 C33 120.3(3) . . ?
C33 C34 C35 119.9(3) . . ?
F41 C41 C42 115.9(2) . . ?
F41 C41 C40 122.4(2) . . ?
C42 C41 C40 121.8(3) . . ?
F15 C15 C14 117.1(2) . . ?
F15 C15 C10 119.8(2) . . ?
C14 C15 C10 123.1(3) . . ?
F11 C11 C10 121.8(2) . . ?
F11 C11 C12 115.8(2) . . ?
C10 C11 C12 122.4(2) . . ?
C15 C10 C1 117.6(2) . . ?
C11 C10 C1 125.9(2) . . ?
C11 C10 C15 115.5(2) . . ?
F54 C54 C55 120.2(3) . . ?
F54 C54 C53 120.0(3) . . ?
C53 C54 C55 119.8(3) . . ?
F62 C62 C63 119.9(3) . . ?
F62 C62 C61 120.4(3) . . ?
C63 C62 C61 119.6(3) . . ?
F45 C45 C40 119.9(2) . . ?
F45 C45 C44 116.6(2) . . ?
C40 C45 C44 123.4(2) . . ?
F51 C51 C50 121.5(2) . . ?
F51 C51 C52 115.9(3) . . ?
C50 C51 C52 122.6(3) . . ?
C31 C30 C1 126.9(2) . . ?
C31 C30 C35 115.6(2) . . ?
C35 C30 C1 117.5(2) . . ?
F23 C23 C24 120.0(2) . . ?
F23 C23 C22 121.3(2) . . ?
C24 C23 C22 118.6(2) . . ?
F12 C12 C13 119.2(2) . . ?
F12 C12 C11 120.8(2) . . ?
C13 C12 C11 119.9(2) . . ?
F44 C44 C45 120.5(3) . . ?
F44 C44 C43 120.5(2) . . ?
C43 C44 C45 119.0(3) . . ?
F35 C35 C34 116.6(2) . . ?
F35 C35 C30 120.8(2) . . ?
C34 C35 C30 122.5(3) . . ?
F61 C61 C60 119.4(2) . . ?
F61 C61 C62 117.7(3) . . ?
C62 C61 C60 122.9(3) . . ?
F53 C53 C54 120.5(3) . . ?
F53 C53 C52 119.3(3) . . ?
C54 C53 C52 120.2(3) . . ?
F43 C43 C42 120.6(3) . . ?
F43 C43 C44 120.0(3) . . ?
C42 C43 C44 119.4(2) . . ?
F52 C52 C51 120.3(3) . . ?
F52 C52 C53 120.5(3) . . ?
C53 C52 C51 119.2(3) . . ?
F33 C33 C32 120.3(3) . . ?
F33 C33 C34 120.4(3) . . ?
C34 C33 C32 119.2(3) . . ?

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
Si1 O1 C1 C20 87.1(2) . . . . ?
Si1 O1 C1 C10 -37.4(3) . . . . ?
Si1 O1 C1 C30 -158.93(18) . . . . ?
Si2 O5 C2 C60 -142.2(3) . . . . ?
Si2 O5 C2 C50 -27.6(4) . . . . ?
Si2 O5 C2 C40 96.5(3) . . . . ?
F11 C11 C10 C1 8.2(4) . . . . ?
F11 C11 C10 C15 176.3(2) . . . . ?
F11 C11 C12 F12 1.9(4) . . . . ?
F11 C11 C12 C13 -177.7(2) . . . . ?
F51 C51 C52 F52 -0.1(4) . . . . ?
F51 C51 C52 C53 177.6(2) . . . . ?
F13 C13 C12 F12 0.0(4) . . . . ?
F13 C13 C12 C11 179.6(2) . . . . ?
F15 C15 C10 C1 -8.2(4) . . . . ?
F15 C15 C10 C11 -177.4(2) . . . . ?
F55 C55 C50 C2 1.1(4) . . . . ?
F55 C55 C50 C51 177.0(2) . . . . ?
F55 C55 C54 F54 1.7(4) . . . . ?
F55 C55 C54 C53 -177.8(2) . . . . ?
F45 C45 C44 F44 -0.8(4) . . . . ?
F45 C45 C44 C43 178.9(2) . . . . ?
F65 C65 C60 C2 -8.5(4) . . . . ?
F65 C65 C60 C61 177.2(2) . . . . ?
F65 C65 C64 F64 1.4(4) . . . . ?
F65 C65 C64 C63 -179.3(2) . . . . ?
O5 Si2 O4 Si1 -46.2(4) . . . . ?
O5 C2 C40 C41 107.0(3) . . . . ?
O5 C2 C40 C45 -63.4(3) . . . . ?
F31 C31 C32 F32 -0.9(4) . . . . ?
F31 C31 C32 C33 -179.8(3) . . . . ?
F31 C31 C30 C1 1.0(4) . . . . ?
F31 C31 C30 C35 -177.7(2) . . . . ?
F44 C44 C43 F43 1.3(4) . . . . ?
F44 C44 C43 C42 -178.6(2) . . . . ?
O1 Si1 O4 Si2 10.1(4) . . . . ?
O1 C1 C20 C21 2.3(3) . . . . ?
O1 C1 C20 C25 179.4(2) . . . . ?
O1 C1 C10 C15 -62.6(3) . . . . ?
O1 C1 C10 C11 105.4(3) . . . . ?
O1 C1 C30 C31 135.1(3) . . . . ?
O1 C1 C30 C35 -46.2(3) . . . . ?
F24 C24 C25 F25 0.0(4) . . . . ?
F24 C24 C25 C20 -179.2(2) . . . . ?
F24 C24 C23 F23 -1.8(4) . . . . ?
F24 C24 C23 C22 -179.7(2) . . . . ?
F22 C22 C21 F21 0.9(4) . . . . ?
F22 C22 C21 C20 -177.5(2) . . . . ?
F22 C22 C23 F23 -1.4(4) . . . . ?
F22 C22 C23 C24 176.5(2) . . . . ?
F62 C62 C61 F61 -1.8(4) . . . . ?
F62 C62 C61 C60 -179.9(3) . . . . ?
F63 C63 C64 F64 1.2(4) . . . . ?
F63 C63 C64 C65 -178.1(2) . . . . ?
F63 C63 C62 F62 -2.2(4) . . . . ?
F63 C63 C62 C61 177.8(3) . . . . ?
F14 C14 C13 F13 -1.2(4) . . . . ?
F14 C14 C13 C12 177.6(3) . . . . ?
F14 C14 C15 F15 0.3(4) . . . . ?
F14 C14 C15 C10 -179.0(3) . . . . ?
F42 C42 C41 F41 -1.0(4) . . . . ?
F42 C42 C41 C40 178.4(2) . . . . ?
F42 C42 C43 F43 0.6(4) . . . . ?
F42 C42 C43 C44 -179.5(3) . . . . ?
F54 C54 C53 F53 -0.1(4) . . . . ?
F54 C54 C53 C52 -179.6(3) . . . . ?
F34 C34 C35 F35 2.6(4) . . . . ?
F34 C34 C35 C30 -180.0(2) . . . . ?
F34 C34 C33 F33 1.6(5) . . . . ?
F34 C34 C33 C32 -177.2(3) . . . . ?
O4 Si1 O1 C1 -159.1(2) . . . . ?
O4 Si2 O5 C2 -103.6(3) . . . . ?
O6 Si2 O5 C2 16.2(3) . . . . ?
O6 Si2 O4 Si1 -169.6(3) . . . . ?
O7 Si2 O5 C2 137.1(3) . . . . ?
O7 Si2 O4 Si1 70.6(4) . . . . ?
F32 C32 C33 F33 0.6(5) . . . . ?
F32 C32 C33 C34 179.4(3) . . . . ?
C1 C20 C21 F21 0.2(4) . . . . ?
C1 C20 C21 C22 178.6(2) . . . . ?
C1 C20 C25 F25 1.9(4) . . . . ?
C1 C20 C25 C24 -178.8(2) . . . . ?
C1 C30 C35 F35 -5.2(4) . . . . ?
C1 C30 C35 C34 177.5(3) . . . . ?
F53 C53 C52 F52 -1.5(4) . . . . ?
F53 C53 C52 C51 -179.2(2) . . . . ?
C65 C60 C2 O5 -2.1(3) . . . . ?
C65 C60 C2 C50 -120.6(3) . . . . ?
C65 C60 C2 C40 113.2(3) . . . . ?
C65 C60 C61 F61 -175.7(2) . . . . ?
C65 C60 C61 C62 2.4(4) . . . . ?
O2 Si1 O1 C1 -37.6(2) . . . . ?
O2 Si1 O4 Si2 -107.4(3) . . . . ?
O3 Si1 O1 C1 85.7(2) . . . . ?
O3 Si1 O4 Si2 126.4(3) . . . . ?
C14 C13 C12 F12 -178.8(3) . . . . ?
C14 C13 C12 C11 0.8(4) . . . . ?
C14 C15 C10 C1 171.1(3) . . . . ?
C14 C15 C10 C11 1.9(4) . . . . ?
C63 C62 C61 F61 178.2(2) . . . . ?
C63 C62 C61 C60 0.1(4) . . . . ?
C20 C1 C10 C15 174.3(2) . . . . ?
C20 C1 C10 C11 -17.8(4) . . . . ?
C20 C1 C30 C31 -106.9(3) . . . . ?
C20 C1 C30 C35 71.8(3) . . . . ?
C13 C14 C15 F15 179.1(2) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C60 C65 C64 F64 -178.8(2) . . . . ?
C60 C65 C64 C63 0.5(4) . . . . ?
C60 C2 C40 C41 -10.2(4) . . . . ?
C60 C2 C40 C45 179.4(2) . . . . ?
C21 C20 C25 F25 179.3(2) . . . . ?
C21 C20 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 F23 -178.4(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C55 C50 C2 O5 -51.4(3) . . . . ?
C55 C50 C2 C60 64.8(3) . . . . ?
C55 C50 C2 C40 -169.4(2) . . . . ?
C55 C50 C51 F51 -176.9(2) . . . . ?
C55 C50 C51 C52 1.8(4) . . . . ?
C55 C54 C53 F53 179.3(2) . . . . ?
C55 C54 C53 C52 -0.2(4) . . . . ?
C50 C55 C54 F54 -179.7(2) . . . . ?
C50 C55 C54 C53 0.9(4) . . . . ?
C50 C2 C40 C41 -131.3(3) . . . . ?
C50 C2 C40 C45 58.3(3) . . . . ?
C50 C51 C52 F52 -178.9(2) . . . . ?
C50 C51 C52 C53 -1.1(4) . . . . ?
C2 C60 C61 F61 9.5(4) . . . . ?
C2 C60 C61 C62 -172.4(3) . . . . ?
C2 C50 C51 F51 -1.4(4) . . . . ?
C2 C50 C51 C52 177.3(2) . . . . ?
C2 C40 C41 F41 9.1(4) . . . . ?
C2 C40 C41 C42 -170.3(2) . . . . ?
C2 C40 C45 F45 -8.6(4) . . . . ?
C2 C40 C45 C44 173.2(2) . . . . ?
C25 C24 C23 F23 178.4(2) . . . . ?
C25 C24 C23 C22 0.5(4) . . . . ?
C25 C20 C21 F21 -176.9(2) . . . . ?
C25 C20 C21 C22 1.5(4) . . . . ?
C40 C45 C44 F44 177.4(2) . . . . ?
C40 C45 C44 C43 -2.8(4) . . . . ?
C31 C32 C33 F33 179.5(3) . . . . ?
C31 C32 C33 C34 -1.7(5) . . . . ?
C31 C30 C35 F35 173.7(2) . . . . ?
C31 C30 C35 C34 -3.7(4) . . . . ?
C32 C31 C30 C1 -177.7(3) . . . . ?
C32 C31 C30 C35 3.6(4) . . . . ?
C64 C65 C60 C2 171.7(2) . . . . ?
C64 C65 C60 C61 -2.7(4) . . . . ?
C64 C63 C62 F62 177.6(3) . . . . ?
C64 C63 C62 C61 -2.4(4) . . . . ?
C41 C42 C43 F43 -179.5(2) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C41 C40 C45 F45 180.0(2) . . . . ?
C41 C40 C45 C44 1.8(4) . . . . ?
C15 C14 C13 F13 -180.0(3) . . . . ?
C15 C14 C13 C12 -1.2(4) . . . . ?
C10 C1 C20 C21 122.8(3) . . . . ?
C10 C1 C20 C25 -60.1(3) . . . . ?
C10 C1 C30 C31 18.7(4) . . . . ?
C10 C1 C30 C35 -162.6(2) . . . . ?
C10 C11 C12 F12 -179.4(2) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C54 C55 C50 C2 -177.6(2) . . . . ?
C54 C55 C50 C51 -1.7(4) . . . . ?
C54 C53 C52 F52 178.0(3) . . . . ?
C54 C53 C52 C51 0.3(4) . . . . ?
C62 C63 C64 F64 -178.6(2) . . . . ?
C62 C63 C64 C65 2.1(4) . . . . ?
C45 C40 C41 F41 179.8(2) . . . . ?
C45 C40 C41 C42 0.4(4) . . . . ?
C45 C44 C43 F43 -178.4(2) . . . . ?
C45 C44 C43 C42 1.6(4) . . . . ?
C51 C50 C2 O5 133.2(3) . . . . ?
C51 C50 C2 C60 -110.6(3) . . . . ?
C51 C50 C2 C40 15.2(4) . . . . ?
C30 C1 C20 C21 -111.3(3) . . . . ?
C30 C1 C20 C25 65.8(3) . . . . ?
C30 C1 C10 C15 52.9(3) . . . . ?
C30 C1 C10 C11 -139.1(3) . . . . ?
C30 C31 C32 F32 177.8(3) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C23 C24 C25 F25 179.8(2) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C23 C22 C21 F21 177.9(2) . . . . ?
C23 C22 C21 C20 -0.6(4) . . . . ?
C12 C11 C10 C1 -170.4(3) . . . . ?
C12 C11 C10 C15 -2.2(4) . . . . ?
C35 C34 C33 F33 -179.5(3) . . . . ?
C35 C34 C33 C32 1.6(5) . . . . ?
C61 C60 C2 O5 172.1(2) . . . . ?
C61 C60 C2 C50 53.6(3) . . . . ?
C61 C60 C2 C40 -72.6(3) . . . . ?
C43 C42 C41 F41 179.1(2) . . . . ?
C43 C42 C41 C40 -1.5(4) . . . . ?
C33 C34 C35 F35 -176.3(3) . . . . ?
C33 C34 C35 C30 1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_feigef201026_0m
_database_code_depnum_ccdc_archive 'CCDC 2114062'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H9 Cl3 F18 O Si'
_chemical_formula_sum            'C25 H9 Cl3 F18 O Si'
_chemical_formula_weight         801.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9614(7)
_cell_length_b                   14.8057(8)
_cell_length_c                   16.8083(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.266(2)
_cell_angle_gamma                90
_cell_volume                     2964.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4081
_reflns_number_total             6101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+7.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C21(H21), C11(H11), C23(H23), C35(H35), C31(H31),
 C33(H33), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.10712(8) 0.14275(6) 0.56993(6) 0.0244(2) Uani 1 1 d . . . . .
Cl2 Cl -0.07653(8) 0.24965(7) 0.66933(6) 0.0266(2) Uani 1 1 d . . . . .
Cl1 Cl 0.14985(9) 0.15565(7) 0.76329(6) 0.0302(3) Uani 1 1 d . . . . .
Si1 Si 0.08676(9) 0.22269(7) 0.66459(6) 0.0174(2) Uani 1 1 d . . . . .
O1 O 0.1435(2) 0.32021(16) 0.65879(15) 0.0163(6) Uani 1 1 d . . . . .
F22 F 0.0188(2) 0.68575(17) 0.65470(16) 0.0402(7) Uani 1 1 d . . . . .
F21 F -0.0822(2) 0.57489(16) 0.61022(17) 0.0409(7) Uani 1 1 d . . . . .
F33 F 0.3775(2) 0.15582(17) 0.35174(14) 0.0379(6) Uani 1 1 d . . . . .
F16 F 0.65811(19) 0.40914(19) 0.76264(15) 0.0400(7) Uani 1 1 d . . . . .
F23 F -0.0365(2) 0.67795(18) 0.53073(16) 0.0414(7) Uani 1 1 d . . . . .
F34 F 0.5532(3) 0.03270(18) 0.59666(16) 0.0502(8) Uani 1 1 d . . . . .
F35 F 0.4513(2) 0.04543(17) 0.69429(16) 0.0462(7) Uani 1 1 d . . . . .
F36 F 0.5936(2) 0.13035(18) 0.68840(18) 0.0486(8) Uani 1 1 d . . . . .
F31 F 0.2434(3) 0.24992(19) 0.35620(15) 0.0498(8) Uani 1 1 d . . . . .
F14 F 0.6540(2) 0.4373(2) 0.88785(16) 0.0523(8) Uani 1 1 d . . . . .
F26 F 0.3896(3) 0.54499(18) 0.41397(18) 0.0527(8) Uani 1 1 d . . . . .
F24 F 0.3248(2) 0.67837(19) 0.4257(2) 0.0577(9) Uani 1 1 d . . . . .
F25 F 0.4574(2) 0.6286(2) 0.50670(18) 0.0580(9) Uani 1 1 d . . . . .
F13 F 0.2001(3) 0.46898(19) 0.95965(19) 0.0629(10) Uani 1 1 d . . . . .
F12 F 0.3139(3) 0.3715(3) 1.01130(16) 0.0687(10) Uani 1 1 d . . . . .
F32 F 0.4107(3) 0.2980(2) 0.36135(16) 0.0701(11) Uani 1 1 d . . . . .
F11 F 0.1688(3) 0.3303(2) 0.94094(18) 0.0670(10) Uani 1 1 d . . . . .
F15 F 0.6105(2) 0.53958(19) 0.8007(2) 0.0691(11) Uani 1 1 d . . . . .
C15 C 0.4242(3) 0.4048(2) 0.7367(2) 0.0190(8) Uani 1 1 d . . . . .
H15 H 0.462899 0.409004 0.689968 0.023 Uiso 1 1 calc R . . . .
C1 C 0.2519(3) 0.3586(2) 0.6482(2) 0.0152(8) Uani 1 1 d . . . . .
C30 C 0.3179(3) 0.2919(2) 0.6010(2) 0.0153(8) Uani 1 1 d . . . . .
C22 C 0.1061(3) 0.5778(2) 0.5793(2) 0.0174(8) Uani 1 1 d . . . . .
C10 C 0.3122(3) 0.3796(2) 0.7307(2) 0.0150(8) Uani 1 1 d . . . . .
C25 C 0.3033(3) 0.4884(2) 0.5586(2) 0.0175(8) Uani 1 1 d . . . . .
H25 H 0.372944 0.459428 0.552834 0.021 Uiso 1 1 calc R . . . .
C24 C 0.2786(3) 0.5698(3) 0.5201(2) 0.0188(9) Uani 1 1 d . . . . .
C21 C 0.1278(3) 0.4948(2) 0.6161(2) 0.0163(8) Uani 1 1 d . . . . .
H21 H 0.075094 0.469286 0.648568 0.020 Uiso 1 1 calc R . . . .
C11 C 0.2552(3) 0.3772(2) 0.7991(2) 0.0172(8) Uani 1 1 d . . . . .
H11 H 0.177478 0.362877 0.795215 0.021 Uiso 1 1 calc R . . . .
C20 C 0.2272(3) 0.4491(2) 0.6052(2) 0.0159(8) Uani 1 1 d . . . . .
C23 C 0.1807(3) 0.6152(3) 0.5301(2) 0.0202(9) Uani 1 1 d . . . . .
H23 H 0.164425 0.671169 0.503869 0.024 Uiso 1 1 calc R . . . .
C35 C 0.3851(3) 0.2266(2) 0.6408(2) 0.0178(8) Uani 1 1 d . . . . .
H35 H 0.395506 0.226551 0.697482 0.021 Uiso 1 1 calc R . . . .
C31 C 0.3033(3) 0.2901(2) 0.5179(2) 0.0173(8) Uani 1 1 d . . . . .
H31 H 0.255685 0.333156 0.489912 0.021 Uiso 1 1 calc R . . . .
C14 C 0.4802(3) 0.4239(3) 0.8109(2) 0.0216(9) Uani 1 1 d . . . . .
C12 C 0.3121(3) 0.3959(3) 0.8731(2) 0.0215(9) Uani 1 1 d . . . . .
C26 C 0.0017(3) 0.6283(3) 0.5938(2) 0.0233(9) Uani 1 1 d . . . . .
C34 C 0.4371(3) 0.1614(2) 0.5979(2) 0.0206(9) Uani 1 1 d . . . . .
C33 C 0.4247(3) 0.1605(3) 0.5152(2) 0.0218(9) Uani 1 1 d . . . . .
H33 H 0.461092 0.115918 0.486129 0.026 Uiso 1 1 calc R . . . .
C27 C 0.3610(3) 0.6066(3) 0.4667(3) 0.0271(10) Uani 1 1 d . . . . .
C13 C 0.4244(4) 0.4183(2) 0.8792(2) 0.0238(9) Uani 1 1 d . . . . .
H13 H 0.463193 0.429920 0.930080 0.029 Uiso 1 1 calc R . . . .
C32 C 0.3579(3) 0.2259(3) 0.4759(2) 0.0204(9) Uani 1 1 d . . . . .
C16 C 0.2502(4) 0.3926(3) 0.9462(2) 0.0290(10) Uani 1 1 d . . . . .
C37 C 0.5087(4) 0.0925(3) 0.6437(3) 0.0319(11) Uani 1 1 d . . . . .
C17 C 0.6007(4) 0.4519(3) 0.8155(3) 0.0334(11) Uani 1 1 d . . . . .
C36 C 0.3475(4) 0.2316(3) 0.3863(3) 0.0320(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 Si1 2.0155(14) . ?
Cl2 Si1 2.0023(14) . ?
Cl1 Si1 2.0191(14) . ?
Si1 O1 1.602(3) . ?
O1 C1 1.442(4) . ?
F22 C26 1.332(5) . ?
F21 C26 1.326(4) . ?
F33 C36 1.328(5) . ?
F16 C17 1.331(5) . ?
F23 C26 1.336(4) . ?
F34 C37 1.330(5) . ?
F35 C37 1.336(5) . ?
F36 C37 1.331(5) . ?
F31 C36 1.329(5) . ?
F14 C17 1.338(5) . ?
F26 C27 1.339(5) . ?
F24 C27 1.318(5) . ?
F25 C27 1.321(5) . ?
F13 C16 1.310(5) . ?
F12 C16 1.312(5) . ?
F32 C36 1.330(5) . ?
F11 C16 1.338(5) . ?
F15 C17 1.329(5) . ?
C15 H15 0.9500 . ?
C15 C10 1.385(5) . ?
C15 C14 1.388(5) . ?
C1 C30 1.530(5) . ?
C1 C10 1.536(5) . ?
C1 C20 1.538(5) . ?
C30 C35 1.389(5) . ?
C30 C31 1.393(5) . ?
C22 C21 1.389(5) . ?
C22 C23 1.386(5) . ?
C22 C26 1.496(5) . ?
C10 C11 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(5) . ?
C25 C20 1.383(5) . ?
C24 C23 1.375(5) . ?
C24 C27 1.496(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C14 C13 1.383(6) . ?
C14 C17 1.495(6) . ?
C12 C13 1.378(6) . ?
C12 C16 1.491(6) . ?
C34 C33 1.384(5) . ?
C34 C37 1.499(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(5) . ?
C13 H13 0.9500 . ?
C32 C36 1.502(6) . ?

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
Cl3 Si1 Cl1 107.27(6) . . ?
Cl2 Si1 Cl3 109.72(6) . . ?
Cl2 Si1 Cl1 110.95(6) . . ?
O1 Si1 Cl3 113.50(11) . . ?
O1 Si1 Cl2 104.05(10) . . ?
O1 Si1 Cl1 111.38(11) . . ?
C1 O1 Si1 138.9(2) . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
O1 C1 C30 108.8(3) . . ?
O1 C1 C10 108.8(3) . . ?
O1 C1 C20 105.3(3) . . ?
C30 C1 C10 112.2(3) . . ?
C30 C1 C20 113.9(3) . . ?
C10 C1 C20 107.6(3) . . ?
C35 C30 C1 120.2(3) . . ?
C35 C30 C31 118.9(3) . . ?
C31 C30 C1 120.6(3) . . ?
C21 C22 C26 119.6(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 C26 119.3(3) . . ?
C15 C10 C1 119.4(3) . . ?
C15 C10 C11 119.5(3) . . ?
C11 C10 C1 121.1(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.5(3) . . ?
C25 C24 C27 118.2(3) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 C27 120.7(3) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C25 C20 C1 121.7(3) . . ?
C25 C20 C21 118.9(3) . . ?
C21 C20 C1 119.4(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C15 C14 C17 119.1(4) . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 C17 120.7(4) . . ?
C11 C12 C16 119.4(4) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 C16 120.0(4) . . ?
F22 C26 F23 106.0(3) . . ?
F22 C26 C22 111.9(3) . . ?
F21 C26 F22 106.6(3) . . ?
F21 C26 F23 106.4(3) . . ?
F21 C26 C22 113.3(3) . . ?
F23 C26 C22 112.1(3) . . ?
C35 C34 C37 118.0(4) . . ?
C33 C34 C35 121.2(4) . . ?
C33 C34 C37 120.8(3) . . ?
C34 C33 H33 120.8 . . ?
C34 C33 C32 118.5(4) . . ?
C32 C33 H33 120.8 . . ?
F26 C27 C24 111.8(3) . . ?
F24 C27 F26 107.1(4) . . ?
F24 C27 F25 107.3(4) . . ?
F24 C27 C24 113.9(3) . . ?
F25 C27 F26 103.9(3) . . ?
F25 C27 C24 112.2(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 C36 118.2(4) . . ?
C33 C32 C36 120.7(4) . . ?
F13 C16 F12 107.5(4) . . ?
F13 C16 F11 105.3(4) . . ?
F13 C16 C12 112.6(4) . . ?
F12 C16 F11 104.8(4) . . ?
F12 C16 C12 113.6(4) . . ?
F11 C16 C12 112.4(3) . . ?
F34 C37 F35 106.8(3) . . ?
F34 C37 F36 106.8(4) . . ?
F34 C37 C34 112.9(4) . . ?
F35 C37 C34 112.3(4) . . ?
F36 C37 F35 105.7(4) . . ?
F36 C37 C34 111.9(3) . . ?
F16 C17 F14 107.3(3) . . ?
F16 C17 C14 112.8(4) . . ?
F14 C17 C14 112.3(4) . . ?
F15 C17 F16 106.2(4) . . ?
F15 C17 F14 106.6(4) . . ?
F15 C17 C14 111.2(4) . . ?
F33 C36 F31 106.7(3) . . ?
F33 C36 F32 107.6(4) . . ?
F33 C36 C32 112.9(4) . . ?
F31 C36 F32 105.7(4) . . ?
F31 C36 C32 112.4(4) . . ?
F32 C36 C32 111.1(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
Cl3 Si1 O1 C1 -55.5(4) . . . . ?
Cl2 Si1 O1 C1 -174.7(3) . . . . ?
Cl1 Si1 O1 C1 65.7(4) . . . . ?
Si1 O1 C1 C30 27.7(5) . . . . ?
Si1 O1 C1 C10 -94.8(4) . . . . ?
Si1 O1 C1 C20 150.1(3) . . . . ?
O1 C1 C30 C35 -89.4(4) . . . . ?
O1 C1 C30 C31 84.4(4) . . . . ?
O1 C1 C10 C15 170.7(3) . . . . ?
O1 C1 C10 C11 -11.8(4) . . . . ?
O1 C1 C20 C25 -154.8(3) . . . . ?
O1 C1 C20 C21 28.0(4) . . . . ?
C15 C10 C11 C12 -3.0(5) . . . . ?
C15 C14 C13 C12 -1.6(6) . . . . ?
C15 C14 C17 F16 -36.4(5) . . . . ?
C15 C14 C17 F14 -157.9(4) . . . . ?
C15 C14 C17 F15 82.9(5) . . . . ?
C1 C30 C35 C34 174.4(3) . . . . ?
C1 C30 C31 C32 -175.9(3) . . . . ?
C1 C10 C11 C12 179.5(3) . . . . ?
C30 C1 C10 C15 50.3(4) . . . . ?
C30 C1 C10 C11 -132.2(3) . . . . ?
C30 C1 C20 C25 -35.7(5) . . . . ?
C30 C1 C20 C21 147.1(3) . . . . ?
C30 C35 C34 C33 0.8(6) . . . . ?
C30 C35 C34 C37 -179.9(4) . . . . ?
C30 C31 C32 C33 2.3(6) . . . . ?
C30 C31 C32 C36 -174.8(3) . . . . ?
C22 C21 C20 C1 178.2(3) . . . . ?
C22 C21 C20 C25 1.0(5) . . . . ?
C10 C15 C14 C13 -0.3(6) . . . . ?
C10 C15 C14 C17 -179.3(3) . . . . ?
C10 C1 C30 C35 31.0(4) . . . . ?
C10 C1 C30 C31 -155.2(3) . . . . ?
C10 C1 C20 C25 89.2(4) . . . . ?
C10 C1 C20 C21 -88.0(4) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C10 C11 C12 C16 -179.6(3) . . . . ?
C25 C24 C23 C22 -0.4(6) . . . . ?
C25 C24 C27 F26 51.0(5) . . . . ?
C25 C24 C27 F24 172.5(4) . . . . ?
C25 C24 C27 F25 -65.3(5) . . . . ?
C24 C25 C20 C1 179.6(3) . . . . ?
C24 C25 C20 C21 -3.2(5) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C21 C22 C26 F22 92.0(4) . . . . ?
C21 C22 C26 F21 -28.6(5) . . . . ?
C21 C22 C26 F23 -149.0(3) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C16 F13 -86.0(5) . . . . ?
C11 C12 C16 F12 151.5(4) . . . . ?
C11 C12 C16 F11 32.8(5) . . . . ?
C20 C1 C30 C35 153.4(3) . . . . ?
C20 C1 C30 C31 -32.7(5) . . . . ?
C20 C1 C10 C15 -75.7(4) . . . . ?
C20 C1 C10 C11 101.8(4) . . . . ?
C20 C25 C24 C23 2.9(6) . . . . ?
C20 C25 C24 C27 -176.6(4) . . . . ?
C23 C22 C21 C20 1.5(6) . . . . ?
C23 C22 C26 F22 -87.0(4) . . . . ?
C23 C22 C26 F21 152.4(4) . . . . ?
C23 C22 C26 F23 31.9(5) . . . . ?
C23 C24 C27 F26 -128.6(4) . . . . ?
C23 C24 C27 F24 -7.0(6) . . . . ?
C23 C24 C27 F25 115.1(4) . . . . ?
C35 C30 C31 C32 -2.0(5) . . . . ?
C35 C34 C33 C32 -0.6(6) . . . . ?
C35 C34 C37 F34 179.2(4) . . . . ?
C35 C34 C37 F35 58.4(5) . . . . ?
C35 C34 C37 F36 -60.3(5) . . . . ?
C31 C30 C35 C34 0.5(5) . . . . ?
C31 C32 C36 F33 -163.7(3) . . . . ?
C31 C32 C36 F31 -42.9(5) . . . . ?
C31 C32 C36 F32 75.2(5) . . . . ?
C14 C15 C10 C1 -179.9(3) . . . . ?
C14 C15 C10 C11 2.6(5) . . . . ?
C26 C22 C21 C20 -177.5(3) . . . . ?
C26 C22 C23 C24 177.2(4) . . . . ?
C34 C33 C32 C31 -1.0(6) . . . . ?
C34 C33 C32 C36 176.0(4) . . . . ?
C33 C34 C37 F34 -1.5(6) . . . . ?
C33 C34 C37 F35 -122.3(4) . . . . ?
C33 C34 C37 F36 119.0(4) . . . . ?
C33 C32 C36 F33 19.3(6) . . . . ?
C33 C32 C36 F31 140.0(4) . . . . ?
C33 C32 C36 F32 -101.8(5) . . . . ?
C27 C24 C23 C22 179.1(4) . . . . ?
C13 C14 C17 F16 144.5(4) . . . . ?
C13 C14 C17 F14 23.1(5) . . . . ?
C13 C14 C17 F15 -96.2(5) . . . . ?
C13 C12 C16 F13 93.2(5) . . . . ?
C13 C12 C16 F12 -29.3(6) . . . . ?
C13 C12 C16 F11 -148.0(4) . . . . ?
C16 C12 C13 C14 -178.0(4) . . . . ?
C37 C34 C33 C32 -179.8(4) . . . . ?
C17 C14 C13 C12 177.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_feigef201110_0m
_database_code_depnum_ccdc_archive 'CCDC 2114066'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_feigef201110_0m     
;
PROBLEM: Atom F33             has ADP max/min Ratio .....        5.1 prolat
RESPONSE: problem due to disorder
;
_vrf_PLAT215_feigef201110_0m     
;
PROBLEM: Disordered F27       has ADP max/min Ratio .....        6.0 Note
RESPONSE: problem due to disorder
;
_vrf_PLAT097_feigef201110_0m     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.96 eA-3
RESPONSE: problem due to disorder
;
_vrf_PLAT213_feigef201110_0m_2   
;
PROBLEM: Atom F71             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: problem due to disorder
;
_vrf_PLAT215_feigef201110_0m_2   
;
PROBLEM: Disordered F65       has ADP max/min Ratio .....        4.8 Note
RESPONSE: problem due to disorder
;
# Added during the CSD deposition process: Tuesday 05 October 2021 07:14 PM
# end Validation Reply Form

_audit_creation_date             2020-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H22 F36 O7 Si2, C4 H10 O'
_chemical_formula_sum            'C54 H32 F36 O8 Si2'
_chemical_formula_weight         1548.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8065(7)
_cell_length_b                   25.8702(10)
_cell_length_c                   18.0791(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.562(2)
_cell_angle_gamma                90
_cell_volume                     6189.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9601.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            164878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11621
_reflns_number_total             15340
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         15340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+10.9707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: F25(0.5) F28(0.5) F63(0.6) F66(0.5) F67(0.25) F70(0.6) F02P(0.5)
 F02R(0.5) F1(0.5) F0AA(0.5) F65(0.5) F68(0.6) F71(0.3) F64(0.4) F27(0.5)
 F24(0.5) F69(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C15(H15), C45(H45), C11(H11), C21(H21), C51(H51), C65(H65),
 C53(H53), C35(H35), C31(H31), C43(H43), C25(H25), C13(H13), C55(H55), C23(H23),
  C33(H33), C63(H63), C61(H61)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O7(H7), O6(H6), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.48969(5) 0.54349(2) 0.63047(4) 0.01092(13) Uani 1 1 d . . . . .
Si2 Si 0.50402(5) 0.60106(2) 0.48280(4) 0.01084(13) Uani 1 1 d . . . . .
F41 F 0.76941(12) 0.74971(6) 0.74721(9) 0.0229(3) Uani 1 1 d . . . . .
F52 F 0.31894(12) 0.67592(7) 0.13342(9) 0.0288(4) Uani 1 1 d . . . . .
F42 F 0.72992(12) 0.67104(6) 0.76003(9) 0.0263(4) Uani 1 1 d . . . . .
F43 F 0.88525(12) 0.69148(7) 0.77298(9) 0.0264(4) Uani 1 1 d . . . . .
O1 O 0.48418(12) 0.58443(6) 0.69724(9) 0.0117(3) Uani 1 1 d . . . . .
F22 F 0.38158(16) 0.38576(6) 0.82575(10) 0.0380(4) Uani 1 1 d . . . . .
F009 F 0.45185(16) 0.65517(7) 1.02735(9) 0.0373(5) Uani 1 1 d . . . . .
F51 F 0.29441(13) 0.63562(8) 0.23012(10) 0.0369(5) Uani 1 1 d . . . . .
O2 O 0.57018(14) 0.49955(7) 0.66847(10) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.575521 0.478786 0.634129 0.027 Uiso 1 1 calc GR . . . .
O5 O 0.49019(12) 0.66358(6) 0.48493(9) 0.0124(3) Uani 1 1 d . . . . .
F56 F 0.70727(14) 0.80598(7) 0.28750(10) 0.0343(4) Uani 1 1 d . . . . .
F21 F 0.34965(16) 0.38605(7) 0.70336(11) 0.0400(5) Uani 1 1 d . . . . .
O7 O 0.39966(13) 0.57669(7) 0.42703(10) 0.0157(3) Uani 1 1 d . . . . .
H7 H 0.354115 0.578340 0.449399 0.024 Uiso 1 1 calc GR . . . .
F46 F 0.89010(14) 0.65025(8) 0.43292(10) 0.0387(5) Uani 1 1 d . . . . .
F53 F 0.40085(14) 0.60650(7) 0.17400(11) 0.0378(4) Uani 1 1 d . . . . .
O6 O 0.59469(13) 0.58763(6) 0.44718(10) 0.0164(3) Uani 1 1 d . . . . .
H6 H 0.592237 0.556155 0.435363 0.025 Uiso 1 1 calc GR . . . .
O4 O 0.52290(13) 0.57941(7) 0.56915(10) 0.0167(4) Uani 1 1 d . . . . .
O3 O 0.38261(13) 0.51487(6) 0.58998(10) 0.0155(3) Uani 1 1 d . . . . .
H3 H 0.341626 0.536375 0.563392 0.023 Uiso 1 1 calc GR . . . .
F54 F 0.61417(15) 0.79091(9) 0.17315(11) 0.0460(5) Uani 1 1 d . . . . .
F31 F 0.83688(13) 0.56866(9) 0.75541(11) 0.0426(5) Uani 1 1 d . . . . .
F45 F 0.99767(13) 0.65665(9) 0.54311(12) 0.0429(5) Uani 1 1 d . . . . .
F55 F 0.73140(15) 0.73874(8) 0.22793(14) 0.0486(6) Uani 1 1 d . . . . .
F44 F 0.90902(18) 0.58878(7) 0.51499(14) 0.0508(6) Uani 1 1 d . . . . .
F00Q F 0.31975(16) 0.69789(12) 0.96990(11) 0.0634(8) Uani 1 1 d . . . . .
F00R F 0.4589(2) 0.73679(8) 1.01706(12) 0.0586(7) Uani 1 1 d . . . . .
F62 F 0.51794(17) 0.93565(7) 0.53054(15) 0.0616(8) Uani 1 1 d . . . . .
F36 F 0.62700(17) 0.51863(10) 1.05654(11) 0.0543(6) Uani 1 1 d . . . . .
O8 O 0.23317(14) 0.56684(8) 0.47924(12) 0.0285(4) Uani 1 1 d . . . . .
F34 F 0.77459(15) 0.48992(12) 1.06677(12) 0.0625(8) Uani 1 1 d . . . . .
F00W F 0.4442(2) 0.81240(8) 0.75969(17) 0.0705(9) Uani 1 1 d . . . . .
F23 F 0.22874(16) 0.37942(7) 0.75491(18) 0.0631(8) Uani 1 1 d . . . . .
F35 F 0.6444(3) 0.44570(10) 1.01215(14) 0.0761(9) Uani 1 1 d . . . . .
F25 F 0.0943(10) 0.6008(4) 0.6869(10) 0.046(3) Uani 0.5 1 d . . P . .
F26 F 0.09829(18) 0.58789(12) 0.79751(16) 0.0705(8) Uani 1 1 d . . . . .
F32 F 0.91177(18) 0.59138(13) 0.86633(15) 0.0753(9) Uani 1 1 d . . . . .
C41 C 0.67885(17) 0.70503(9) 0.59747(13) 0.0131(4) Uani 1 1 d . . . . .
H41 H 0.628450 0.719124 0.618017 0.016 Uiso 1 1 calc R . . . .
F33 F 0.9087(2) 0.51222(11) 0.8371(2) 0.1044(14) Uani 1 1 d . . . . .
F61 F 0.6069(3) 0.89352(10) 0.62605(19) 0.1011(14) Uani 1 1 d . . . . .
F28 F 0.0286(8) 0.5299(5) 0.7096(10) 0.083(5) Uani 0.5 1 d . . P . .
C40 C 0.65762(17) 0.69716(9) 0.51839(13) 0.0126(4) Uani 1 1 d . . . . .
C15 C 0.58543(18) 0.53304(9) 0.89610(13) 0.0140(5) Uani 1 1 d . . . . .
H15 H 0.526067 0.527948 0.911812 0.017 Uiso 1 1 calc R . . . .
C45 C 0.73211(18) 0.67579(9) 0.48952(14) 0.0137(4) Uani 1 1 d . . . . .
H45 H 0.718511 0.669632 0.435724 0.016 Uiso 1 1 calc R . . . .
C14 C 0.67878(19) 0.51712(10) 0.94364(14) 0.0166(5) Uani 1 1 d . . . . .
C52 C 0.44762(18) 0.68084(9) 0.25066(14) 0.0148(5) Uani 1 1 d . . . . .
C11 C 0.66726(18) 0.56337(9) 0.80405(13) 0.0128(4) Uani 1 1 d . . . . .
H11 H 0.664449 0.580159 0.756748 0.015 Uiso 1 1 calc R . . . .
C2 C 0.54893(17) 0.70503(8) 0.46757(13) 0.0111(4) Uani 1 1 d . . . . .
C42 C 0.77310(18) 0.69249(9) 0.64677(14) 0.0144(5) Uani 1 1 d . . . . .
C10 C 0.57914(17) 0.55638(8) 0.82570(13) 0.0113(4) Uani 1 1 d . . . . .
C1 C 0.47882(17) 0.57817(9) 0.77433(12) 0.0106(4) Uani 1 1 d . . . . .
C21 C 0.39331(18) 0.49076(9) 0.77172(13) 0.0129(4) Uani 1 1 d . . . . .
H21 H 0.457164 0.474566 0.779360 0.016 Uiso 1 1 calc R . . . .
C51 C 0.46081(17) 0.67876(9) 0.32971(13) 0.0131(4) Uani 1 1 d . . . . .
H51 H 0.416561 0.658194 0.349168 0.016 Uiso 1 1 calc R . . . .
C60 C 0.50111(17) 0.75512(9) 0.48673(13) 0.0127(4) Uani 1 1 d . . . . .
C65 C 0.39755(19) 0.75634(10) 0.47674(14) 0.0172(5) Uani 1 1 d . . . . .
H65 H 0.358220 0.726120 0.460282 0.021 Uiso 1 1 calc R . . . .
C53 C 0.51105(18) 0.71076(9) 0.22087(14) 0.0160(5) Uani 1 1 d . . . . .
H53 H 0.502496 0.712008 0.166867 0.019 Uiso 1 1 calc R . . . .
C30 C 0.46773(17) 0.63274(9) 0.80433(13) 0.0118(4) Uani 1 1 d . . . . .
C35 C 0.48022(18) 0.67620(9) 0.76293(14) 0.0150(5) Uani 1 1 d . . . . .
H35 H 0.493242 0.672351 0.714388 0.018 Uiso 1 1 calc R . . . .
C31 C 0.44895(18) 0.63916(9) 0.87555(13) 0.0147(5) Uani 1 1 d . . . . .
H31 H 0.440613 0.609778 0.904648 0.018 Uiso 1 1 calc R . . . .
C20 C 0.38645(17) 0.54443(9) 0.77141(12) 0.0119(4) Uani 1 1 d . . . . .
C43 C 0.84810(18) 0.67182(9) 0.61833(14) 0.0161(5) Uani 1 1 d . . . . .
H43 H 0.912721 0.663596 0.652018 0.019 Uiso 1 1 calc R . . . .
C50 C 0.53760(17) 0.70627(9) 0.38057(13) 0.0124(4) Uani 1 1 d . . . . .
C22 C 0.30655(19) 0.46077(9) 0.76083(14) 0.0160(5) Uani 1 1 d . . . . .
C44 C 0.82630(18) 0.66344(9) 0.53921(14) 0.0152(5) Uani 1 1 d . . . . .
C25 C 0.29145(18) 0.56707(9) 0.75921(14) 0.0149(5) Uani 1 1 d . . . . .
H25 H 0.285236 0.603653 0.758358 0.018 Uiso 1 1 calc R . . . .
F63 F 0.6429(9) 0.8977(5) 0.5097(7) 0.085(4) Uani 0.6 1 d . . P . .
C54 C 0.58727(18) 0.73883(9) 0.27163(14) 0.0148(5) Uani 1 1 d . . . . .
C32 C 0.44245(18) 0.68840(10) 0.90391(14) 0.0161(5) Uani 1 1 d . . . . .
C13 C 0.76606(19) 0.52289(10) 0.92163(15) 0.0180(5) Uani 1 1 d . . . . .
H13 H 0.829297 0.511335 0.953970 0.022 Uiso 1 1 calc R . . . .
C24 C 0.20599(19) 0.53644(10) 0.74832(15) 0.0192(5) Uani 1 1 d . . . . .
C55 C 0.60023(17) 0.73715(9) 0.35089(14) 0.0137(4) Uani 1 1 d . . . . .
H55 H 0.651929 0.757125 0.384772 0.016 Uiso 1 1 calc R . . . .
C020 C 0.4187(2) 0.69417(11) 0.97940(15) 0.0247(6) Uani 1 1 d . . . . .
C23 C 0.21257(19) 0.48312(10) 0.74923(14) 0.0183(5) Uani 1 1 d . . . . .
H23 H 0.153864 0.462352 0.742051 0.022 Uiso 1 1 calc R . . . .
C12 C 0.75899(18) 0.54596(10) 0.85114(14) 0.0160(5) Uani 1 1 d . . . . .
C023 C 0.79023(18) 0.70115(10) 0.73176(14) 0.0182(5) Uani 1 1 d . . . . .
C33 C 0.45470(19) 0.73184(10) 0.86284(15) 0.0185(5) Uani 1 1 d . . . . .
H33 H 0.450135 0.765476 0.882661 0.022 Uiso 1 1 calc R . . . .
C025 C 0.6593(2) 0.76873(10) 0.24006(15) 0.0205(5) Uani 1 1 d . . . . .
C026 C 0.3652(2) 0.64973(11) 0.19740(15) 0.0213(5) Uani 1 1 d . . . . .
C34 C 0.47375(19) 0.72529(9) 0.79226(15) 0.0190(5) Uani 1 1 d . . . . .
C028 C 0.6823(2) 0.49284(13) 1.01970(16) 0.0285(6) Uani 1 1 d . . . . .
C64 C 0.3513(2) 0.80138(11) 0.49065(16) 0.0225(5) Uani 1 1 d . . . . .
F66 F 0.1941(7) 0.8329(5) 0.4237(7) 0.070(4) Uani 0.5 1 d . . P . .
C02B C 0.9044(2) 0.63951(11) 0.50747(16) 0.0223(5) Uani 1 1 d . . . . .
C02C C 0.3162(2) 0.40300(10) 0.76148(17) 0.0240(6) Uani 1 1 d . . . . .
C63 C 0.4068(2) 0.84576(11) 0.51413(17) 0.0270(6) Uani 1 1 d . . . . .
H63 H 0.374953 0.876453 0.524167 0.032 Uiso 1 1 calc R . . . .
C62 C 0.5098(2) 0.84486(10) 0.52285(17) 0.0259(6) Uani 1 1 d . . . . .
C02F C 0.8534(2) 0.55252(13) 0.82609(17) 0.0286(6) Uani 1 1 d . . . . .
C61 C 0.55727(19) 0.79985(9) 0.50916(15) 0.0184(5) Uani 1 1 d . . . . .
H61 H 0.627899 0.799766 0.515150 0.022 Uiso 1 1 calc R . . . .
C02H C 0.4890(3) 0.77178(11) 0.7475(2) 0.0365(8) Uani 1 1 d . . . . .
C02I C 0.1048(2) 0.56202(12) 0.7360(2) 0.0307(7) Uani 1 1 d . . . . .
F67 F 0.1894(12) 0.7791(12) 0.4141(10) 0.080(8) Uani 0.25 1 d . . P . .
C02K C 0.2393(2) 0.80208(13) 0.4800(2) 0.0356(7) Uani 1 1 d . . . . .
C6 C 0.2617(3) 0.64149(13) 0.5612(2) 0.0371(7) Uani 1 1 d . . . . .
H6A H 0.316405 0.652181 0.539961 0.056 Uiso 1 1 calc GR . . . .
H6B H 0.289417 0.620433 0.607444 0.056 Uiso 1 1 calc GR . . . .
H6C H 0.228778 0.672191 0.574750 0.056 Uiso 1 1 calc GR . . . .
F70 F 0.2171(7) 0.7968(6) 0.5432(5) 0.095(5) Uani 0.6 1 d . . P . .
C02O C 0.5715(3) 0.89247(12) 0.5498(3) 0.0509(11) Uani 1 1 d . . . . .
F02P F 0.5884(4) 0.7940(2) 0.7911(4) 0.0601(14) Uani 0.5 1 d . . P . .
C5 C 0.1866(3) 0.61075(17) 0.5028(3) 0.0581(12) Uani 1 1 d . . . . .
H5A H 0.132349 0.599066 0.524795 0.070 Uiso 1 1 calc R . . . .
H5B H 0.155529 0.632670 0.457346 0.070 Uiso 1 1 calc R . . . .
F02R F 0.4150(5) 0.76779(19) 0.6699(3) 0.0573(13) Uani 0.5 1 d . . P . .
C3 C 0.1608(3) 0.53348(18) 0.4277(3) 0.0615(13) Uani 1 1 d . . . . .
H3A H 0.126374 0.552802 0.380257 0.074 Uiso 1 1 calc R . . . .
H3B H 0.108995 0.522702 0.452828 0.074 Uiso 1 1 calc R . . . .
C4 C 0.2088(3) 0.4880(2) 0.4073(3) 0.0658(13) Uani 1 1 d . . . . .
H4A H 0.252257 0.498136 0.375335 0.099 Uiso 1 1 calc GR . . . .
H4B H 0.156935 0.463908 0.378423 0.099 Uiso 1 1 calc GR . . . .
H4C H 0.249811 0.471089 0.454391 0.099 Uiso 1 1 calc GR . . . .
F1 F 0.5042(7) 0.76312(16) 0.6838(3) 0.0595(17) Uani 0.5 1 d . . P . .
F0AA F 0.5692(4) 0.7741(2) 0.7316(5) 0.0580(16) Uani 0.5 1 d . . P . .
F65 F 0.1957(9) 0.8450(5) 0.4593(11) 0.100(6) Uani 0.5 1 d . . P . .
F68 F 0.1927(5) 0.7589(3) 0.4508(9) 0.082(4) Uani 0.6 1 d . . P . .
F71 F 0.2184(11) 0.8320(9) 0.5368(11) 0.084(7) Uani 0.3 1 d . . P . .
F64 F 0.6568(13) 0.8934(6) 0.5436(9) 0.065(5) Uani 0.4 1 d . . P . .
F27 F 0.0337(8) 0.5299(6) 0.7326(10) 0.090(5) Uani 0.5 1 d . . P . .
F24 F 0.0784(12) 0.5911(6) 0.6753(10) 0.080(5) Uani 0.5 1 d . . P . .
F69 F 0.2096(12) 0.7681(12) 0.509(2) 0.117(15) Uani 0.25 1 d . . P . .


_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
Si1 O1 1.6237(16) . ?
Si1 O2 1.6012(18) . ?
Si1 O4 1.6101(18) . ?
Si1 O3 1.6287(18) . ?
Si2 O5 1.6303(17) . ?
Si2 O7 1.6316(18) . ?
Si2 O6 1.6007(18) . ?
Si2 O4 1.6084(17) . ?
F41 C023 1.336(3) . ?
F52 C026 1.336(3) . ?
F42 C023 1.343(3) . ?
F43 C023 1.335(3) . ?
O1 C1 1.426(3) . ?
F22 C02C 1.329(3) . ?
F009 C020 1.324(3) . ?
F51 C026 1.330(3) . ?
O2 H2 0.8400 . ?
O5 C2 1.432(3) . ?
F56 C025 1.334(3) . ?
F21 C02C 1.337(3) . ?
O7 H7 0.8400 . ?
F46 C02B 1.335(3) . ?
F53 C026 1.338(3) . ?
O6 H6 0.8400 . ?
O3 H3 0.8400 . ?
F54 C025 1.323(3) . ?
F31 C02F 1.301(3) . ?
F45 C02B 1.340(3) . ?
F55 C025 1.328(3) . ?
F44 C02B 1.319(3) . ?
F00Q C020 1.331(4) . ?
F00R C020 1.331(3) . ?
F62 C02O 1.330(4) . ?
F36 C028 1.327(4) . ?
O8 C5 1.429(4) . ?
O8 C3 1.442(4) . ?
F34 C028 1.317(3) . ?
F00W C02H 1.270(3) . ?
F23 C02C 1.327(3) . ?
F35 C028 1.319(4) . ?
F25 C02I 1.320(13) . ?
F26 C02I 1.322(4) . ?
F32 C02F 1.362(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.390(3) . ?
C41 C42 1.390(3) . ?
F33 C02F 1.274(4) . ?
F61 C02O 1.325(5) . ?
F28 C02I 1.319(9) . ?
C40 C45 1.394(3) . ?
C40 C2 1.533(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(3) . ?
C15 C10 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.391(3) . ?
C14 C13 1.381(4) . ?
C14 C028 1.500(4) . ?
C52 C51 1.389(3) . ?
C52 C53 1.388(3) . ?
C52 C026 1.498(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(3) . ?
C11 C12 1.385(3) . ?
C2 C60 1.538(3) . ?
C2 C50 1.536(3) . ?
C42 C43 1.388(3) . ?
C42 C023 1.503(3) . ?
C10 C1 1.538(3) . ?
C1 C30 1.536(3) . ?
C1 C20 1.534(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(3) . ?
C21 C22 1.393(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(3) . ?
C60 C65 1.390(3) . ?
C60 C61 1.387(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.386(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(3) . ?
C30 C35 1.388(3) . ?
C30 C31 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C20 C25 1.395(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(3) . ?
C50 C55 1.392(3) . ?
C22 C23 1.381(4) . ?
C22 C02C 1.500(4) . ?
C44 C02B 1.493(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(3) . ?
F63 C02O 1.387(16) . ?
F63 F64 0.60(2) . ?
C54 C55 1.393(3) . ?
C54 C025 1.496(3) . ?
C32 C020 1.499(3) . ?
C32 C33 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C24 C23 1.382(4) . ?
C24 C02I 1.504(4) . ?
C55 H55 0.9500 . ?
C23 H23 0.9500 . ?
C12 C02F 1.506(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 C02H 1.497(4) . ?
C64 C63 1.378(4) . ?
C64 C02K 1.503(4) . ?
F66 F67 1.40(3) . ?
F66 C02K 1.303(9) . ?
F66 F65 0.711(18) . ?
C63 H63 0.9500 . ?
C63 C62 1.385(4) . ?
C62 C61 1.393(4) . ?
C62 C02O 1.498(4) . ?
C61 H61 0.9500 . ?
C02H F02P 1.490(6) . ?
C02H F02R 1.485(6) . ?
C02H F1 1.249(5) . ?
C02H F0AA 1.223(5) . ?
C02I F27 1.274(11) . ?
C02I F24 1.295(16) . ?
F67 C02K 1.334(17) . ?
F67 F68 0.83(2) . ?
F67 F69 1.68(3) . ?
C02K F70 1.273(9) . ?
C02K F65 1.268(11) . ?
C02K F68 1.323(7) . ?
C02K F71 1.381(12) . ?
C02K F69 1.155(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C5 1.482(5) . ?
F70 F71 0.918(17) . ?
F70 F69 0.96(4) . ?
C02O F64 1.21(2) . ?
F02P F0AA 1.153(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
F02R F1 1.191(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.450(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F1 F0AA 1.092(8) . ?
F65 F71 1.39(2) . ?
F68 F69 1.04(4) . ?
F71 F69 1.72(4) . ?

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
O1 Si1 O3 113.68(9) . . ?
O2 Si1 O1 108.54(9) . . ?
O2 Si1 O4 113.96(10) . . ?
O2 Si1 O3 107.47(10) . . ?
O4 Si1 O1 102.61(9) . . ?
O4 Si1 O3 110.67(9) . . ?
O5 Si2 O7 108.01(9) . . ?
O6 Si2 O5 109.59(9) . . ?
O6 Si2 O7 108.77(9) . . ?
O6 Si2 O4 112.70(10) . . ?
O4 Si2 O5 108.07(9) . . ?
O4 Si2 O7 109.60(9) . . ?
C1 O1 Si1 132.78(14) . . ?
Si1 O2 H2 109.5 . . ?
C2 O5 Si2 131.31(14) . . ?
Si2 O7 H7 109.5 . . ?
Si2 O6 H6 109.5 . . ?
Si2 O4 Si1 150.47(12) . . ?
Si1 O3 H3 109.5 . . ?
C5 O8 C3 112.4(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C41 C40 C45 118.8(2) . . ?
C41 C40 C2 118.7(2) . . ?
C45 C40 C2 121.9(2) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0(2) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C15 C14 C028 118.2(2) . . ?
C13 C14 C15 121.4(2) . . ?
C13 C14 C028 120.4(2) . . ?
C51 C52 C026 119.6(2) . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 C026 119.9(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
O5 C2 C40 106.73(17) . . ?
O5 C2 C60 105.98(18) . . ?
O5 C2 C50 109.96(18) . . ?
C40 C2 C60 112.74(18) . . ?
C40 C2 C50 114.38(19) . . ?
C50 C2 C60 106.74(18) . . ?
C41 C42 C023 117.8(2) . . ?
C43 C42 C41 120.9(2) . . ?
C43 C42 C023 121.3(2) . . ?
C15 C10 C11 118.9(2) . . ?
C15 C10 C1 121.5(2) . . ?
C11 C10 C1 119.4(2) . . ?
O1 C1 C10 110.07(17) . . ?
O1 C1 C30 106.21(17) . . ?
O1 C1 C20 107.77(17) . . ?
C30 C1 C10 106.68(18) . . ?
C20 C1 C10 114.15(18) . . ?
C20 C1 C30 111.69(18) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C52 C51 H51 119.5 . . ?
C50 C51 C52 120.9(2) . . ?
C50 C51 H51 119.5 . . ?
C65 C60 C2 118.8(2) . . ?
C61 C60 C2 121.9(2) . . ?
C61 C60 C65 119.2(2) . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(2) . . ?
C54 C53 H53 120.7 . . ?
C35 C30 C1 120.9(2) . . ?
C35 C30 C31 119.1(2) . . ?
C31 C30 C1 120.0(2) . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C21 C20 C1 120.8(2) . . ?
C21 C20 C25 118.6(2) . . ?
C25 C20 C1 120.1(2) . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.4(2) . . ?
C44 C43 H43 120.8 . . ?
C51 C50 C2 120.3(2) . . ?
C51 C50 C55 118.7(2) . . ?
C55 C50 C2 120.9(2) . . ?
C21 C22 C02C 118.9(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 C02C 119.7(2) . . ?
C45 C44 C43 121.1(2) . . ?
C45 C44 C02B 119.5(2) . . ?
C43 C44 C02B 119.4(2) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
F64 F63 C02O 61(3) . . ?
C53 C54 C55 121.0(2) . . ?
C53 C54 C025 118.7(2) . . ?
C55 C54 C025 120.3(2) . . ?
C31 C32 C020 118.9(2) . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 C020 120.0(2) . . ?
C14 C13 H13 120.9 . . ?
C14 C13 C12 118.3(2) . . ?
C12 C13 H13 120.9 . . ?
C25 C24 C02I 119.1(2) . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 C02I 119.7(2) . . ?
C50 C55 C54 120.2(2) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
F009 C020 F00Q 106.9(3) . . ?
F009 C020 F00R 106.3(2) . . ?
F009 C020 C32 113.3(2) . . ?
F00Q C020 F00R 105.6(3) . . ?
F00Q C020 C32 111.9(2) . . ?
F00R C020 C32 112.4(3) . . ?
C22 C23 C24 118.4(2) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 C02F 119.8(2) . . ?
C13 C12 C02F 119.0(2) . . ?
F41 C023 F42 105.8(2) . . ?
F41 C023 C42 111.9(2) . . ?
F42 C023 C42 111.6(2) . . ?
F43 C023 F41 107.2(2) . . ?
F43 C023 F42 107.2(2) . . ?
F43 C023 C42 112.7(2) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(2) . . ?
C34 C33 H33 120.7 . . ?
F56 C025 C54 113.0(2) . . ?
F54 C025 F56 107.0(2) . . ?
F54 C025 F55 106.4(2) . . ?
F54 C025 C54 112.4(2) . . ?
F55 C025 F56 105.7(2) . . ?
F55 C025 C54 111.8(2) . . ?
F52 C026 F53 106.2(2) . . ?
F52 C026 C52 111.9(2) . . ?
F51 C026 F52 107.1(2) . . ?
F51 C026 F53 107.1(2) . . ?
F51 C026 C52 112.4(2) . . ?
F53 C026 C52 111.9(2) . . ?
C35 C34 C02H 119.6(2) . . ?
C33 C34 C35 120.9(2) . . ?
C33 C34 C02H 119.5(2) . . ?
F36 C028 C14 112.1(2) . . ?
F34 C028 F36 107.1(3) . . ?
F34 C028 F35 107.2(3) . . ?
F34 C028 C14 112.9(2) . . ?
F35 C028 F36 104.4(3) . . ?
F35 C028 C14 112.6(3) . . ?
C65 C64 C02K 119.8(3) . . ?
C63 C64 C65 120.8(2) . . ?
C63 C64 C02K 119.4(3) . . ?
C02K F66 F67 58.9(8) . . ?
F65 F66 F67 123(2) . . ?
F65 F66 C02K 71.3(13) . . ?
F46 C02B F45 105.2(2) . . ?
F46 C02B C44 112.7(2) . . ?
F45 C02B C44 112.2(2) . . ?
F44 C02B F46 107.5(2) . . ?
F44 C02B F45 105.6(2) . . ?
F44 C02B C44 113.1(2) . . ?
F22 C02C F21 106.0(2) . . ?
F22 C02C C22 112.2(2) . . ?
F21 C02C C22 111.7(2) . . ?
F23 C02C F22 107.3(2) . . ?
F23 C02C F21 106.8(2) . . ?
F23 C02C C22 112.4(2) . . ?
C64 C63 H63 120.5 . . ?
C64 C63 C62 118.9(2) . . ?
C62 C63 H63 120.5 . . ?
C63 C62 C61 120.9(3) . . ?
C63 C62 C02O 119.6(3) . . ?
C61 C62 C02O 119.5(3) . . ?
F31 C02F F32 101.5(3) . . ?
F31 C02F C12 114.0(2) . . ?
F32 C02F C12 110.7(2) . . ?
F33 C02F F31 110.2(3) . . ?
F33 C02F F32 106.4(3) . . ?
F33 C02F C12 113.1(3) . . ?
C60 C61 C62 119.8(2) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
F00W C02H C34 114.9(3) . . ?
F00W C02H F02P 90.6(3) . . ?
F00W C02H F02R 89.0(4) . . ?
F02P C02H C34 106.0(3) . . ?
F02R C02H C34 106.8(3) . . ?
F02R C02H F02P 143.9(4) . . ?
F1 C02H F00W 121.8(4) . . ?
F1 C02H C34 116.1(3) . . ?
F1 C02H F02P 100.6(5) . . ?
F1 C02H F02R 50.8(4) . . ?
F0AA C02H F00W 121.3(4) . . ?
F0AA C02H C34 116.2(3) . . ?
F0AA C02H F02P 49.1(4) . . ?
F0AA C02H F02R 101.9(5) . . ?
F0AA C02H F1 52.4(4) . . ?
F25 C02I F26 99.2(8) . . ?
F25 C02I C24 110.7(7) . . ?
F26 C02I C24 112.4(3) . . ?
F28 C02I F25 108.2(10) . . ?
F28 C02I F26 112.7(7) . . ?
F28 C02I C24 112.8(6) . . ?
F27 C02I F25 121.8(10) . . ?
F27 C02I F26 97.8(8) . . ?
F27 C02I F28 17.7(15) . . ?
F27 C02I C24 113.0(7) . . ?
F27 C02I F24 108.1(11) . . ?
F24 C02I F25 15.7(12) . . ?
F24 C02I F26 110.4(8) . . ?
F24 C02I F28 93.3(11) . . ?
F24 C02I C24 113.9(8) . . ?
F66 F67 F69 93.1(16) . . ?
C02K F67 F66 56.8(9) . . ?
C02K F67 F69 43.3(9) . . ?
F68 F67 F66 122(2) . . ?
F68 F67 C02K 71.0(13) . . ?
F68 F67 F69 29.4(14) . . ?
F66 C02K C64 110.7(5) . . ?
F66 C02K F67 64.2(12) . . ?
F66 C02K F68 97.8(8) . . ?
F66 C02K F71 94.8(9) . . ?
F67 C02K C64 111.1(7) . . ?
F67 C02K F71 138.6(10) . . ?
F70 C02K C64 112.7(5) . . ?
F70 C02K F66 125.6(7) . . ?
F70 C02K F67 123.9(11) . . ?
F70 C02K F68 93.0(7) . . ?
F70 C02K F71 40.2(8) . . ?
F65 C02K C64 115.7(6) . . ?
F65 C02K F66 32.0(8) . . ?
F65 C02K F67 92.6(11) . . ?
F65 C02K F70 98.2(8) . . ?
F65 C02K F68 119.1(8) . . ?
F65 C02K F71 63.0(9) . . ?
F68 C02K C64 114.0(4) . . ?
F68 C02K F67 36.6(9) . . ?
F68 C02K F71 126.1(9) . . ?
F71 C02K C64 109.7(7) . . ?
F69 C02K C64 114.7(8) . . ?
F69 C02K F66 131.7(11) . . ?
F69 C02K F67 84.4(19) . . ?
F69 C02K F70 46(2) . . ?
F69 C02K F65 126.9(13) . . ?
F69 C02K F68 48.8(19) . . ?
F69 C02K F71 85(2) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
F71 F70 C02K 76.2(12) . . ?
F71 F70 F69 134(2) . . ?
F69 F70 C02K 60.4(11) . . ?
F62 C02O F63 101.9(6) . . ?
F62 C02O C62 112.5(3) . . ?
F61 C02O F62 105.5(3) . . ?
F61 C02O F63 115.9(5) . . ?
F61 C02O C62 111.2(4) . . ?
F63 C02O C62 109.5(6) . . ?
F64 C02O F62 116.2(8) . . ?
F64 C02O F61 90.9(8) . . ?
F64 C02O F63 25.6(9) . . ?
F64 C02O C62 117.6(8) . . ?
F0AA F02P C02H 53.3(3) . . ?
O8 C5 C6 110.9(3) . . ?
O8 C5 H5A 109.5 . . ?
O8 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
F1 F02R C02H 54.3(3) . . ?
O8 C3 H3A 109.3 . . ?
O8 C3 H3B 109.3 . . ?
O8 C3 C4 111.6(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F02R F1 C02H 74.9(4) . . ?
F0AA F1 C02H 62.6(4) . . ?
F0AA F1 F02R 135.1(6) . . ?
F02P F0AA C02H 77.6(5) . . ?
F1 F0AA C02H 65.0(4) . . ?
F1 F0AA F02P 140.6(6) . . ?
F66 F65 C02K 76.7(15) . . ?
F66 F65 F71 138(2) . . ?
C02K F65 F71 62.5(7) . . ?
F67 F68 C02K 72.4(15) . . ?
F67 F68 F69 127(2) . . ?
F69 F68 C02K 57.1(10) . . ?
C02K F71 F65 54.5(7) . . ?
C02K F71 F69 41.9(9) . . ?
F70 F71 C02K 63.6(9) . . ?
F70 F71 F65 111.1(15) . . ?
F70 F71 F69 23.7(13) . . ?
F65 F71 F69 87.6(11) . . ?
F63 F64 C02O 93(3) . . ?
F67 F69 F71 96.6(12) . . ?
C02K F69 F67 52.3(12) . . ?
C02K F69 F71 53.0(14) . . ?
F70 F69 F67 119.3(17) . . ?
F70 F69 C02K 73.5(17) . . ?
F70 F69 F68 142.3(18) . . ?
F70 F69 F71 22.7(11) . . ?
F68 F69 F67 23.4(10) . . ?
F68 F69 C02K 74.1(15) . . ?
F68 F69 F71 119.8(13) . . ?

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
Si1 O1 C1 C10 68.9(2) . . . . ?
Si1 O1 C1 C30 -175.99(15) . . . . ?
Si1 O1 C1 C20 -56.2(2) . . . . ?
Si2 O5 C2 C40 -55.4(2) . . . . ?
Si2 O5 C2 C60 -175.76(15) . . . . ?
Si2 O5 C2 C50 69.2(2) . . . . ?
O1 Si1 O4 Si2 -125.0(2) . . . . ?
O1 C1 C30 C35 -10.0(3) . . . . ?
O1 C1 C30 C31 172.7(2) . . . . ?
O1 C1 C20 C21 85.7(2) . . . . ?
O1 C1 C20 C25 -86.7(2) . . . . ?
O2 Si1 O1 C1 -44.9(2) . . . . ?
O2 Si1 O4 Si2 117.9(2) . . . . ?
O5 Si2 O4 Si1 119.1(2) . . . . ?
O5 C2 C60 C65 -32.2(3) . . . . ?
O5 C2 C60 C61 151.8(2) . . . . ?
O5 C2 C50 C51 14.7(3) . . . . ?
O5 C2 C50 C55 -168.9(2) . . . . ?
O7 Si2 O5 C2 -124.57(19) . . . . ?
O7 Si2 O4 Si1 1.7(3) . . . . ?
O6 Si2 O5 C2 -6.2(2) . . . . ?
O6 Si2 O4 Si1 -119.6(2) . . . . ?
O4 Si1 O1 C1 -165.84(19) . . . . ?
O4 Si2 O5 C2 116.94(19) . . . . ?
O3 Si1 O1 C1 74.6(2) . . . . ?
O3 Si1 O4 Si2 -3.3(3) . . . . ?
F62 C02O F64 F63 -60(3) . . . . ?
F00W C02H F02P F0AA -132.7(4) . . . . ?
F00W C02H F02R F1 133.9(4) . . . . ?
F00W C02H F1 F02R -57.9(5) . . . . ?
F00W C02H F1 F0AA 107.1(6) . . . . ?
F00W C02H F0AA F02P 59.3(6) . . . . ?
F00W C02H F0AA F1 -108.0(6) . . . . ?
C41 C40 C45 C44 -1.0(3) . . . . ?
C41 C40 C2 O5 -70.0(2) . . . . ?
C41 C40 C2 C60 46.0(3) . . . . ?
C41 C40 C2 C50 168.2(2) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C41 C42 C023 F41 -54.4(3) . . . . ?
C41 C42 C023 F42 64.0(3) . . . . ?
C41 C42 C023 F43 -175.3(2) . . . . ?
F61 C02O F64 F63 -168(3) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C40 C41 C42 C023 -178.9(2) . . . . ?
C40 C45 C44 C43 0.3(4) . . . . ?
C40 C45 C44 C02B 178.7(2) . . . . ?
C40 C2 C60 C65 -148.6(2) . . . . ?
C40 C2 C60 C61 35.4(3) . . . . ?
C40 C2 C50 C51 134.8(2) . . . . ?
C40 C2 C50 C55 -48.9(3) . . . . ?
C15 C14 C13 C12 1.2(4) . . . . ?
C15 C14 C028 F36 -44.7(4) . . . . ?
C15 C14 C028 F34 -165.7(3) . . . . ?
C15 C14 C028 F35 72.7(4) . . . . ?
C15 C10 C1 O1 -161.4(2) . . . . ?
C15 C10 C1 C30 83.8(2) . . . . ?
C15 C10 C1 C20 -40.0(3) . . . . ?
C45 C40 C2 O5 101.2(2) . . . . ?
C45 C40 C2 C60 -142.9(2) . . . . ?
C45 C40 C2 C50 -20.7(3) . . . . ?
C45 C44 C02B F46 24.2(3) . . . . ?
C45 C44 C02B F45 142.8(2) . . . . ?
C45 C44 C02B F44 -98.0(3) . . . . ?
C14 C15 C10 C11 0.0(3) . . . . ?
C14 C15 C10 C1 -175.3(2) . . . . ?
C14 C13 C12 C11 0.7(4) . . . . ?
C14 C13 C12 C02F -179.9(2) . . . . ?
C52 C51 C50 C2 177.9(2) . . . . ?
C52 C51 C50 C55 1.5(3) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C52 C53 C54 C025 176.6(2) . . . . ?
C11 C10 C1 O1 23.3(3) . . . . ?
C11 C10 C1 C30 -91.5(2) . . . . ?
C11 C10 C1 C20 144.6(2) . . . . ?
C11 C12 C02F F31 -8.6(4) . . . . ?
C11 C12 C02F F32 105.1(3) . . . . ?
C11 C12 C02F F33 -135.6(3) . . . . ?
C2 C40 C45 C44 -172.1(2) . . . . ?
C2 C60 C65 C64 -177.6(2) . . . . ?
C2 C60 C61 C62 177.4(2) . . . . ?
C2 C50 C55 C54 -178.4(2) . . . . ?
C42 C41 C40 C45 0.9(3) . . . . ?
C42 C41 C40 C2 172.3(2) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C42 C43 C44 C02B -177.8(2) . . . . ?
C10 C15 C14 C13 -1.5(4) . . . . ?
C10 C15 C14 C028 179.1(2) . . . . ?
C10 C11 C12 C13 -2.2(4) . . . . ?
C10 C11 C12 C02F 178.4(2) . . . . ?
C10 C1 C30 C35 107.4(2) . . . . ?
C10 C1 C30 C31 -69.9(3) . . . . ?
C10 C1 C20 C21 -36.9(3) . . . . ?
C10 C1 C20 C25 150.7(2) . . . . ?
C1 C30 C35 C34 -177.5(2) . . . . ?
C1 C30 C31 C32 177.7(2) . . . . ?
C1 C20 C25 C24 173.1(2) . . . . ?
C21 C20 C25 C24 0.5(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C21 C22 C02C F22 55.3(3) . . . . ?
C21 C22 C02C F21 -63.6(3) . . . . ?
C21 C22 C02C F23 176.4(3) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C52 C026 F52 139.8(2) . . . . ?
C51 C52 C026 F51 19.3(3) . . . . ?
C51 C52 C026 F53 -101.2(3) . . . . ?
C51 C50 C55 C54 -2.0(3) . . . . ?
C60 C2 C50 C51 -99.8(2) . . . . ?
C60 C2 C50 C55 76.6(3) . . . . ?
C60 C65 C64 C63 0.4(4) . . . . ?
C60 C65 C64 C02K -179.7(3) . . . . ?
C65 C60 C61 C62 1.3(4) . . . . ?
C65 C64 C63 C62 0.7(4) . . . . ?
C65 C64 C02K F66 -114.7(8) . . . . ?
C65 C64 C02K F67 -45.3(15) . . . . ?
C65 C64 C02K F70 98.8(8) . . . . ?
C65 C64 C02K F65 -149.3(10) . . . . ?
C65 C64 C02K F68 -5.7(8) . . . . ?
C65 C64 C02K F71 142.0(12) . . . . ?
C65 C64 C02K F69 48(3) . . . . ?
C53 C52 C51 C50 -0.2(4) . . . . ?
C53 C52 C026 F52 -41.2(3) . . . . ?
C53 C52 C026 F51 -161.7(2) . . . . ?
C53 C52 C026 F53 77.7(3) . . . . ?
C53 C54 C55 C50 1.2(4) . . . . ?
C53 C54 C025 F56 160.1(2) . . . . ?
C53 C54 C025 F54 38.9(3) . . . . ?
C53 C54 C025 F55 -80.8(3) . . . . ?
C30 C1 C20 C21 -158.0(2) . . . . ?
C30 C1 C20 C25 29.5(3) . . . . ?
C30 C35 C34 C33 -0.1(4) . . . . ?
C30 C35 C34 C02H 179.1(3) . . . . ?
C30 C31 C32 C020 177.9(2) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C35 C30 C31 C32 0.3(3) . . . . ?
C35 C34 C02H F00W 152.9(3) . . . . ?
C35 C34 C02H F02P -108.8(4) . . . . ?
C35 C34 C02H F02R 56.0(4) . . . . ?
C35 C34 C02H F1 2.0(7) . . . . ?
C35 C34 C02H F0AA -57.0(6) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C31 C32 C020 F009 30.1(4) . . . . ?
C31 C32 C020 F00Q -90.8(3) . . . . ?
C31 C32 C020 F00R 150.6(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C20 C1 C30 C35 -127.2(2) . . . . ?
C20 C1 C30 C31 55.4(3) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C20 C21 C22 C02C -180.0(2) . . . . ?
C20 C25 C24 C23 0.0(4) . . . . ?
C20 C25 C24 C02I 179.4(2) . . . . ?
C43 C42 C023 F41 126.7(2) . . . . ?
C43 C42 C023 F42 -114.9(2) . . . . ?
C43 C42 C023 F43 5.8(3) . . . . ?
C43 C44 C02B F46 -157.4(2) . . . . ?
C43 C44 C02B F45 -38.8(3) . . . . ?
C43 C44 C02B F44 80.4(3) . . . . ?
C50 C2 C60 C65 85.0(2) . . . . ?
C50 C2 C60 C61 -91.0(3) . . . . ?
C22 C21 C20 C1 -173.2(2) . . . . ?
C22 C21 C20 C25 -0.7(3) . . . . ?
C25 C24 C23 C22 -0.4(4) . . . . ?
C25 C24 C02I F25 44.4(8) . . . . ?
C25 C24 C02I F26 -65.5(4) . . . . ?
C25 C24 C02I F28 165.8(9) . . . . ?
C25 C24 C02I F27 -175.0(9) . . . . ?
C25 C24 C02I F24 61.0(9) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C32 C33 C34 C02H -179.0(3) . . . . ?
C13 C14 C028 F36 135.9(3) . . . . ?
C13 C14 C028 F34 14.9(4) . . . . ?
C13 C14 C028 F35 -106.7(3) . . . . ?
C13 C12 C02F F31 172.0(3) . . . . ?
C13 C12 C02F F32 -74.4(3) . . . . ?
C13 C12 C02F F33 45.0(4) . . . . ?
C55 C54 C025 F56 -23.3(3) . . . . ?
C55 C54 C025 F54 -144.5(2) . . . . ?
C55 C54 C025 F55 95.8(3) . . . . ?
C020 C32 C33 C34 -178.2(2) . . . . ?
C23 C22 C02C F22 -125.0(3) . . . . ?
C23 C22 C02C F21 116.1(3) . . . . ?
C23 C22 C02C F23 -3.9(4) . . . . ?
C23 C24 C02I F25 -136.1(8) . . . . ?
C23 C24 C02I F26 114.0(3) . . . . ?
C23 C24 C02I F28 -14.7(9) . . . . ?
C23 C24 C02I F27 4.4(10) . . . . ?
C23 C24 C02I F24 -119.5(8) . . . . ?
C12 C11 C10 C15 1.8(3) . . . . ?
C12 C11 C10 C1 177.3(2) . . . . ?
C023 C42 C43 C44 178.2(2) . . . . ?
C33 C32 C020 F009 -151.7(3) . . . . ?
C33 C32 C020 F00Q 87.4(3) . . . . ?
C33 C32 C020 F00R -31.2(4) . . . . ?
C33 C34 C02H F00W -27.9(5) . . . . ?
C33 C34 C02H F02P 70.4(4) . . . . ?
C33 C34 C02H F02R -124.9(4) . . . . ?
C33 C34 C02H F1 -178.9(5) . . . . ?
C33 C34 C02H F0AA 122.2(6) . . . . ?
C025 C54 C55 C50 -175.3(2) . . . . ?
C026 C52 C51 C50 178.7(2) . . . . ?
C026 C52 C53 C54 -179.4(2) . . . . ?
C34 C02H F02P F0AA 111.1(4) . . . . ?
C34 C02H F02R F1 -110.3(4) . . . . ?
C34 C02H F1 F02R 90.9(4) . . . . ?
C34 C02H F1 F0AA -104.1(4) . . . . ?
C34 C02H F0AA F02P -88.8(5) . . . . ?
C34 C02H F0AA F1 103.9(4) . . . . ?
C028 C14 C13 C12 -179.4(2) . . . . ?
C64 C63 C62 C61 -0.8(4) . . . . ?
C64 C63 C62 C02O -178.8(3) . . . . ?
C64 C02K F70 F71 94.0(13) . . . . ?
C64 C02K F70 F69 -103.0(12) . . . . ?
C64 C02K F65 F66 88.4(19) . . . . ?
C64 C02K F65 F71 -100.1(9) . . . . ?
C64 C02K F68 F67 -93.6(14) . . . . ?
C64 C02K F68 F69 102.5(14) . . . . ?
C64 C02K F71 F70 -102.3(12) . . . . ?
C64 C02K F71 F65 109.6(8) . . . . ?
C64 C02K F71 F69 -114.5(10) . . . . ?
C64 C02K F69 F67 -110.7(10) . . . . ?
C64 C02K F69 F70 98.5(14) . . . . ?
C64 C02K F69 F68 -101.2(9) . . . . ?
C64 C02K F69 F71 109.4(12) . . . . ?
F66 F67 C02K C64 -103.6(7) . . . . ?
F66 F67 C02K F70 117.0(11) . . . . ?
F66 F67 C02K F65 15.3(10) . . . . ?
F66 F67 C02K F68 154.2(16) . . . . ?
F66 F67 C02K F71 66(2) . . . . ?
F66 F67 C02K F69 142.1(14) . . . . ?
F66 F67 F68 C02K -25.5(15) . . . . ?
F66 F67 F68 F69 -9(3) . . . . ?
F66 F67 F69 C02K -31.0(11) . . . . ?
F66 F67 F69 F70 1(2) . . . . ?
F66 F67 F69 F68 173(2) . . . . ?
F66 F67 F69 F71 0.2(13) . . . . ?
F66 C02K F70 F71 -46.5(16) . . . . ?
F66 C02K F70 F69 116.5(14) . . . . ?
F66 C02K F65 F71 172(2) . . . . ?
F66 C02K F68 F67 23.3(15) . . . . ?
F66 C02K F68 F69 -140.6(14) . . . . ?
F66 C02K F71 F70 143.7(13) . . . . ?
F66 C02K F71 F65 -4.5(12) . . . . ?
F66 C02K F71 F69 131.5(11) . . . . ?
F66 C02K F69 F67 48(3) . . . . ?
F66 C02K F69 F70 -103(2) . . . . ?
F66 C02K F69 F68 57(3) . . . . ?
F66 C02K F69 F71 -92(2) . . . . ?
F66 F65 F71 C02K 12(3) . . . . ?
F66 F65 F71 F70 -18(4) . . . . ?
F66 F65 F71 F69 -15(4) . . . . ?
C02C C22 C23 C24 -179.5(2) . . . . ?
C63 C64 C02K F66 65.2(8) . . . . ?
C63 C64 C02K F67 134.6(15) . . . . ?
C63 C64 C02K F70 -81.3(8) . . . . ?
C63 C64 C02K F65 30.6(11) . . . . ?
C63 C64 C02K F68 174.3(8) . . . . ?
C63 C64 C02K F71 -38.1(13) . . . . ?
C63 C64 C02K F69 -132(3) . . . . ?
C63 C62 C61 C60 -0.2(4) . . . . ?
C63 C62 C02O F62 -28.0(5) . . . . ?
C63 C62 C02O F61 90.1(4) . . . . ?
C63 C62 C02O F63 -140.6(6) . . . . ?
C63 C62 C02O F64 -167.1(8) . . . . ?
C62 C02O F64 F63 77(3) . . . . ?
C61 C60 C65 C64 -1.4(4) . . . . ?
C61 C62 C02O F62 153.9(3) . . . . ?
C61 C62 C02O F61 -88.0(4) . . . . ?
C61 C62 C02O F63 41.3(6) . . . . ?
C61 C62 C02O F64 14.8(9) . . . . ?
C02H F02P F0AA F1 18.3(7) . . . . ?
C02H F02R F1 F0AA -19.0(6) . . . . ?
C02H F1 F0AA F02P -19.8(8) . . . . ?
C02I C24 C23 C22 -179.8(2) . . . . ?
F67 F66 C02K C64 104.2(9) . . . . ?
F67 F66 C02K F70 -114.6(12) . . . . ?
F67 F66 C02K F65 -150(2) . . . . ?
F67 F66 C02K F68 -15.2(10) . . . . ?
F67 F66 C02K F71 -142.6(12) . . . . ?
F67 F66 C02K F69 -55(3) . . . . ?
F67 F66 F65 C02K 30.3(18) . . . . ?
F67 F66 F65 F71 19(4) . . . . ?
F67 C02K F70 F71 -127.2(16) . . . . ?
F67 C02K F70 F69 35.8(17) . . . . ?
F67 C02K F65 F66 -27(2) . . . . ?
F67 C02K F65 F71 144.9(12) . . . . ?
F67 C02K F68 F69 -163.9(17) . . . . ?
F67 C02K F71 F70 88(2) . . . . ?
F67 C02K F71 F65 -60(2) . . . . ?
F67 C02K F71 F69 75.8(19) . . . . ?
F67 C02K F69 F70 -150.8(14) . . . . ?
F67 C02K F69 F68 9.6(10) . . . . ?
F67 C02K F69 F71 -139.9(11) . . . . ?
F67 F68 F69 C02K -19(2) . . . . ?
F67 F68 F69 F70 12(4) . . . . ?
F67 F68 F69 F71 9(3) . . . . ?
C02K C64 C63 C62 -179.2(3) . . . . ?
C02K F66 F67 F68 29.1(17) . . . . ?
C02K F66 F67 F69 24.9(7) . . . . ?
C02K F66 F65 F71 -11(3) . . . . ?
C02K F67 F68 F69 17.0(17) . . . . ?
C02K F67 F69 F70 32.5(14) . . . . ?
C02K F67 F69 F68 -156(2) . . . . ?
C02K F67 F69 F71 31.2(8) . . . . ?
C02K F70 F71 F65 27.4(11) . . . . ?
C02K F70 F71 F69 21(2) . . . . ?
C02K F70 F69 F67 -26.3(12) . . . . ?
C02K F70 F69 F68 -32(3) . . . . ?
C02K F70 F69 F71 -23(2) . . . . ?
C02K F65 F71 F70 -30.4(13) . . . . ?
C02K F65 F71 F69 -27.7(7) . . . . ?
C02K F68 F69 F67 19(2) . . . . ?
C02K F68 F69 F70 32(2) . . . . ?
C02K F68 F69 F71 27.9(10) . . . . ?
C02K F71 F69 F67 -30.9(10) . . . . ?
C02K F71 F69 F70 152(3) . . . . ?
C02K F71 F69 F68 -34.3(15) . . . . ?
F70 C02K F65 F66 -151.4(18) . . . . ?
F70 C02K F65 F71 20.1(10) . . . . ?
F70 C02K F68 F67 149.9(14) . . . . ?
F70 C02K F68 F69 -14.0(14) . . . . ?
F70 C02K F71 F65 -148.2(15) . . . . ?
F70 C02K F71 F69 -12.2(14) . . . . ?
F70 C02K F69 F67 150.8(14) . . . . ?
F70 C02K F69 F68 160.4(17) . . . . ?
F70 C02K F69 F71 10.9(12) . . . . ?
F70 F71 F69 F67 177(3) . . . . ?
F70 F71 F69 C02K -152(3) . . . . ?
F70 F71 F69 F68 174(3) . . . . ?
C02O C62 C61 C60 177.8(3) . . . . ?
F02P C02H F02R F1 44.3(7) . . . . ?
F02P C02H F1 F02R -155.3(4) . . . . ?
F02P C02H F1 F0AA 9.7(4) . . . . ?
F02P C02H F0AA F1 -167.3(5) . . . . ?
C5 O8 C3 C4 -177.3(4) . . . . ?
F02R C02H F02P F0AA -43.6(7) . . . . ?
F02R C02H F1 F0AA 165.0(5) . . . . ?
F02R C02H F0AA F02P 155.5(4) . . . . ?
F02R C02H F0AA F1 -11.8(4) . . . . ?
F02R F1 F0AA C02H 20.7(6) . . . . ?
F02R F1 F0AA F02P 0.9(13) . . . . ?
C3 O8 C5 C6 174.7(4) . . . . ?
F1 C02H F02P F0AA -10.2(4) . . . . ?
F1 C02H F0AA F02P 167.3(5) . . . . ?
F0AA C02H F02R F1 12.1(4) . . . . ?
F0AA C02H F1 F02R -165.0(5) . . . . ?
F65 F66 F67 C02K -34(2) . . . . ?
F65 F66 F67 F68 -5(3) . . . . ?
F65 F66 F67 F69 -9(3) . . . . ?
F65 F66 C02K C64 -105.6(18) . . . . ?
F65 F66 C02K F67 150(2) . . . . ?
F65 F66 C02K F70 36(2) . . . . ?
F65 F66 C02K F68 135.0(18) . . . . ?
F65 F66 C02K F71 8(2) . . . . ?
F65 F66 C02K F69 95(4) . . . . ?
F65 C02K F70 F71 -28.3(14) . . . . ?
F65 C02K F70 F69 134.6(14) . . . . ?
F65 C02K F68 F67 48.7(17) . . . . ?
F65 C02K F68 F69 -115.2(15) . . . . ?
F65 C02K F71 F70 148.2(15) . . . . ?
F65 C02K F71 F69 136.0(12) . . . . ?
F65 C02K F69 F67 89(2) . . . . ?
F65 C02K F69 F70 -62(2) . . . . ?
F65 C02K F69 F68 99(2) . . . . ?
F65 C02K F69 F71 -50.7(18) . . . . ?
F65 F71 F69 F67 3.6(13) . . . . ?
F65 F71 F69 C02K 34.5(9) . . . . ?
F65 F71 F69 F70 -174(3) . . . . ?
F65 F71 F69 F68 0.2(18) . . . . ?
F68 F67 C02K C64 102.2(12) . . . . ?
F68 F67 C02K F66 -154.2(16) . . . . ?
F68 F67 C02K F70 -37.1(18) . . . . ?
F68 F67 C02K F65 -138.9(13) . . . . ?
F68 F67 C02K F71 -88(2) . . . . ?
F68 F67 C02K F69 -12.1(14) . . . . ?
F68 F67 F69 C02K 156(2) . . . . ?
F68 F67 F69 F70 -171(3) . . . . ?
F68 F67 F69 F71 -173(2) . . . . ?
F68 C02K F70 F71 -148.3(12) . . . . ?
F68 C02K F70 F69 14.7(12) . . . . ?
F68 C02K F65 F66 -53(2) . . . . ?
F68 C02K F65 F71 118.2(11) . . . . ?
F68 C02K F71 F70 40.5(16) . . . . ?
F68 C02K F71 F65 -107.7(11) . . . . ?
F68 C02K F71 F69 28.3(11) . . . . ?
F68 C02K F69 F67 -9.6(10) . . . . ?
F68 C02K F69 F70 -160.4(17) . . . . ?
F68 C02K F69 F71 -149.4(12) . . . . ?
F71 C02K F70 F69 163.0(18) . . . . ?
F71 C02K F65 F66 -172(2) . . . . ?
F71 C02K F68 F67 125.1(17) . . . . ?
F71 C02K F68 F69 -38.8(17) . . . . ?
F71 C02K F69 F67 139.9(11) . . . . ?
F71 C02K F69 F70 -10.9(12) . . . . ?
F71 C02K F69 F68 149.4(12) . . . . ?
F71 F70 F69 F67 -3(3) . . . . ?
F71 F70 F69 C02K 23(2) . . . . ?
F71 F70 F69 F68 -9(4) . . . . ?
F64 F63 C02O F62 127(3) . . . . ?
F64 F63 C02O F61 13(3) . . . . ?
F64 F63 C02O C62 -113(3) . . . . ?
F69 F67 C02K C64 114.3(12) . . . . ?
F69 F67 C02K F66 -142.1(14) . . . . ?
F69 F67 C02K F70 -25.0(16) . . . . ?
F69 F67 C02K F65 -126.8(14) . . . . ?
F69 F67 C02K F68 12.1(14) . . . . ?
F69 F67 C02K F71 -76(2) . . . . ?
F69 F67 F68 C02K -17.0(17) . . . . ?
F69 C02K F70 F71 -163.0(18) . . . . ?
F69 C02K F65 F66 -112(3) . . . . ?
F69 C02K F65 F71 60(3) . . . . ?
F69 C02K F68 F67 163.9(17) . . . . ?
F69 C02K F71 F70 12.2(14) . . . . ?
F69 C02K F71 F65 -136.0(12) . . . . ?
F69 F70 F71 C02K -21(2) . . . . ?
F69 F70 F71 F65 7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_feigef201012_0m
_database_code_depnum_ccdc_archive 'CCDC 2114063'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H3 F15 O4 Si), C4 H10 O, C6 H6'
_chemical_formula_sum            'C48 H22 F30 O9 Si2'
_chemical_formula_weight         1368.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0975(4)
_cell_length_b                   26.7831(9)
_cell_length_c                   15.9648(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.2010(10)
_cell_angle_gamma                90
_cell_volume                     5074.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1145 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.9557.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            285954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10810
_reflns_number_total             12569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+8.2215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C73(H73), C71(H71), C70(H70), C72(H72), C75(H75), C74(H74)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8), O6(H6), O3(H3), O4(H4), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.33579(4) 0.47056(2) 0.43023(3) 0.00998(11) Uani 1 1 d . . . . .
Si1 Si 0.19945(5) 0.58735(2) 0.22634(4) 0.01491(12) Uani 1 1 d . . . . .
F45 F 0.40013(10) 0.36953(5) 0.61636(7) 0.0149(2) Uani 1 1 d . . . . .
F15 F 0.02271(10) 0.71181(5) 0.26899(8) 0.0158(2) Uani 1 1 d . . . . .
F55 F 0.42452(10) 0.27622(4) 0.50850(8) 0.0168(2) Uani 1 1 d . . . . .
F51 F 0.57356(10) 0.43229(4) 0.44429(8) 0.0151(2) Uani 1 1 d . . . . .
F52 F 0.77480(10) 0.40293(5) 0.51842(9) 0.0195(3) Uani 1 1 d . . . . .
F44 F 0.23259(12) 0.37548(5) 0.70021(8) 0.0203(3) Uani 1 1 d . . . . .
F61 F 0.48850(10) 0.37612(5) 0.29328(8) 0.0161(2) Uani 1 1 d . . . . .
F65 F 0.21912(11) 0.27623(4) 0.39818(8) 0.0176(3) Uani 1 1 d . . . . .
F35 F 0.08854(10) 0.74024(5) 0.00917(8) 0.0192(3) Uani 1 1 d . . . . .
F11 F 0.29852(11) 0.76863(5) 0.11520(9) 0.0220(3) Uani 1 1 d . . . . .
F43 F 0.01467(12) 0.37381(5) 0.61648(9) 0.0249(3) Uani 1 1 d . . . . .
F64 F 0.21874(11) 0.21377(5) 0.27235(9) 0.0212(3) Uani 1 1 d . . . . .
F34 F -0.12297(11) 0.74757(5) -0.07964(8) 0.0207(3) Uani 1 1 d . . . . .
F53 F 0.81013(11) 0.31072(5) 0.59073(9) 0.0221(3) Uani 1 1 d . . . . .
F41 F 0.13370(10) 0.36778(5) 0.35480(8) 0.0177(3) Uani 1 1 d . . . . .
F42 F -0.03250(11) 0.36977(6) 0.44241(9) 0.0249(3) Uani 1 1 d . . . . .
F62 F 0.48975(11) 0.31035(5) 0.17017(8) 0.0214(3) Uani 1 1 d . . . . .
F31 F -0.03528(10) 0.61680(5) 0.18467(8) 0.0190(3) Uani 1 1 d . . . . .
F54 F 0.63258(11) 0.24772(5) 0.58541(9) 0.0228(3) Uani 1 1 d . . . . .
F63 F 0.35676(12) 0.22724(5) 0.15837(8) 0.0224(3) Uani 1 1 d . . . . .
F14 F 0.00239(12) 0.80452(5) 0.32340(9) 0.0238(3) Uani 1 1 d . . . . .
F33 F -0.28772(11) 0.68737(5) -0.04114(9) 0.0245(3) Uani 1 1 d . . . . .
F21 F 0.14216(11) 0.63969(6) -0.02382(8) 0.0232(3) Uani 1 1 d . . . . .
F12 F 0.27668(12) 0.85929(5) 0.17221(10) 0.0261(3) Uani 1 1 d . . . . .
F13 F 0.12704(13) 0.87966(5) 0.27509(9) 0.0265(3) Uani 1 1 d . . . . .
F32 F -0.23777(11) 0.62333(5) 0.09339(9) 0.0241(3) Uani 1 1 d . . . . .
F25 F 0.38690(11) 0.69297(5) 0.23047(8) 0.0217(3) Uani 1 1 d . . . . .
F24 F 0.56288(11) 0.66284(6) 0.16603(10) 0.0299(3) Uani 1 1 d . . . . .
O5 O 0.36049(12) 0.41631(5) 0.38947(9) 0.0110(3) Uani 1 1 d . . . . .
F22 F 0.31867(13) 0.61144(7) -0.08579(10) 0.0389(4) Uani 1 1 d . . . . .
O7 O 0.40344(12) 0.51249(5) 0.38684(9) 0.0133(3) Uani 1 1 d . . . . .
H7 H 0.468826 0.515673 0.415909 0.020 Uiso 1 1 calc GR . . . .
O8 O 0.20299(12) 0.48218(6) 0.40603(10) 0.0172(3) Uani 1 1 d . . . . .
H8 H 0.192600 0.509272 0.379136 0.026 Uiso 1 1 calc GR . . . .
O1 O 0.17313(12) 0.64754(5) 0.22497(9) 0.0144(3) Uani 1 1 d . . . . .
O6 O 0.38146(12) 0.46676(5) 0.53270(9) 0.0128(3) Uani 1 1 d . . . . .
H6 H 0.333373 0.479012 0.558310 0.019 Uiso 1 1 calc GR . . . .
F23 F 0.53081(12) 0.62134(7) 0.00668(11) 0.0391(4) Uani 1 1 d . . . . .
O3 O 0.14002(13) 0.56444(6) 0.30145(10) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.081095 0.580602 0.303519 0.028 Uiso 1 1 calc GR . . . .
O4 O 0.14714(15) 0.56691(6) 0.13176(10) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.173608 0.538491 0.125248 0.034 Uiso 1 1 calc GR . . . .
O2 O 0.33201(13) 0.57606(7) 0.25202(11) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.344544 0.557504 0.295251 0.036 Uiso 1 1 calc GR . . . .
O9 O 0.28310(18) 0.49010(10) 0.66088(13) 0.0448(5) Uani 1 1 d . . . . .
C40 C 0.27503(16) 0.36538(7) 0.48106(12) 0.0109(3) Uani 1 1 d . . . . .
C54 C 0.61585(18) 0.29363(8) 0.55239(13) 0.0150(4) Uani 1 1 d . . . . .
C44 C 0.20883(18) 0.37125(7) 0.61551(13) 0.0148(4) Uani 1 1 d . . . . .
C42 C 0.07443(17) 0.36936(8) 0.48460(15) 0.0172(4) Uani 1 1 d . . . . .
C53 C 0.70619(17) 0.32553(8) 0.55552(13) 0.0151(4) Uani 1 1 d . . . . .
C51 C 0.58061(17) 0.38683(7) 0.47990(12) 0.0117(4) Uani 1 1 d . . . . .
C55 C 0.50961(17) 0.30893(7) 0.51266(12) 0.0128(4) Uani 1 1 d . . . . .
C45 C 0.29545(17) 0.36817(7) 0.56980(13) 0.0121(4) Uani 1 1 d . . . . .
C34 C -0.09874(18) 0.71414(8) -0.01625(13) 0.0149(4) Uani 1 1 d . . . . .
C43 C 0.09849(18) 0.37119(8) 0.57294(14) 0.0169(4) Uani 1 1 d . . . . .
C52 C 0.68812(16) 0.37203(8) 0.51893(13) 0.0138(4) Uani 1 1 d . . . . .
C50 C 0.48727(16) 0.35613(7) 0.47622(12) 0.0102(3) Uani 1 1 d . . . . .
C33 C -0.18261(17) 0.68401(8) 0.00351(13) 0.0160(4) Uani 1 1 d . . . . .
C21 C 0.24337(18) 0.64752(9) 0.02585(14) 0.0184(4) Uani 1 1 d . . . . .
C31 C -0.04833(17) 0.64866(8) 0.11860(13) 0.0141(4) Uani 1 1 d . . . . .
C32 C -0.15709(17) 0.65141(8) 0.07118(14) 0.0157(4) Uani 1 1 d . . . . .
C41 C 0.16193(17) 0.36776(7) 0.44047(13) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.36693(16) 0.36833(7) 0.42640(12) 0.0097(3) Uani 1 1 d . . . . .
C24 C 0.45868(18) 0.65781(9) 0.11946(15) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.09026(17) 0.74647(8) 0.24602(13) 0.0138(4) Uani 1 1 d . . . . .
C30 C 0.03934(16) 0.67754(7) 0.09951(13) 0.0125(4) Uani 1 1 d . . . . .
C60 C 0.35124(16) 0.33085(7) 0.35108(12) 0.0108(3) Uani 1 1 d . . . . .
C12 C 0.21617(18) 0.82241(8) 0.19770(14) 0.0182(4) Uani 1 1 d . . . . .
C35 C 0.00914(17) 0.71028(8) 0.03097(13) 0.0139(4) Uani 1 1 d . . . . .
C20 C 0.25570(17) 0.66886(8) 0.10654(13) 0.0148(4) Uani 1 1 d . . . . .
C25 C 0.36672(18) 0.67301(8) 0.15200(14) 0.0172(4) Uani 1 1 d . . . . .
C61 C 0.41852(16) 0.33710(7) 0.28982(13) 0.0125(4) Uani 1 1 d . . . . .
C62 C 0.42109(17) 0.30304(8) 0.22507(13) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.22679(17) 0.77421(8) 0.16914(13) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.07785(18) 0.79449(8) 0.27448(13) 0.0167(4) Uani 1 1 d . . . . .
C63 C 0.35379(18) 0.26093(8) 0.21911(13) 0.0157(4) Uani 1 1 d . . . . .
C64 C 0.28520(17) 0.25389(7) 0.27731(13) 0.0148(4) Uani 1 1 d . . . . .
C23 C 0.44302(19) 0.63692(10) 0.03871(17) 0.0255(5) Uani 1 1 d . . . . .
C13 C 0.14126(19) 0.83296(8) 0.25023(14) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.15956(16) 0.68081(7) 0.15458(12) 0.0122(4) Uani 1 1 d . . . . .
C10 C 0.16458(17) 0.73437(8) 0.19175(13) 0.0134(4) Uani 1 1 d . . . . .
C65 C 0.28558(17) 0.28780(7) 0.34261(13) 0.0134(4) Uani 1 1 d . . . . .
C22 C 0.3353(2) 0.63208(10) -0.00772(15) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.3706(4) 0.5048(2) 0.7336(3) 0.0811(16) Uani 1 1 d . . . . .
H5A H 0.443401 0.507472 0.714379 0.097 Uiso 1 1 calc R . . . .
H5B H 0.352072 0.538221 0.753471 0.097 Uiso 1 1 calc R . . . .
C4 C 0.0966(4) 0.50661(16) 0.5963(4) 0.0759(15) Uani 1 1 d . . . . .
H4A H 0.108674 0.528560 0.549785 0.114 Uiso 1 1 calc GR . . . .
H4B H 0.025540 0.515451 0.613350 0.114 Uiso 1 1 calc GR . . . .
H4C H 0.093284 0.471835 0.576863 0.114 Uiso 1 1 calc GR . . . .
C3 C 0.1809(4) 0.5120(2) 0.6624(5) 0.116(3) Uani 1 1 d . . . . .
H3A H 0.154879 0.499213 0.713463 0.139 Uiso 1 1 calc R . . . .
H3B H 0.194302 0.548247 0.671248 0.139 Uiso 1 1 calc R . . . .
C6 C 0.3830(6) 0.4714(2) 0.8024(5) 0.131(3) Uani 1 1 d . . . . .
H6A H 0.401091 0.438093 0.783301 0.196 Uiso 1 1 calc GR . . . .
H6B H 0.312479 0.469820 0.823891 0.196 Uiso 1 1 calc GR . . . .
H6C H 0.443968 0.482775 0.848037 0.196 Uiso 1 1 calc GR . . . .
C73 C 0.1999(6) 0.43185(17) 0.1747(3) 0.0793(16) Uani 1 1 d . . . . .
H73 H 0.209096 0.419588 0.231439 0.095 Uiso 1 1 calc R . . . .
C71 C 0.0885(5) 0.44735(18) 0.0414(4) 0.0837(17) Uani 1 1 d . . . . .
H71 H 0.018549 0.445667 0.002381 0.100 Uiso 1 1 calc R . . . .
C70 C 0.1836(7) 0.46630(19) 0.0147(3) 0.095(2) Uani 1 1 d . . . . .
H70 H 0.178319 0.478770 -0.041600 0.113 Uiso 1 1 calc R . . . .
C72 C 0.0961(5) 0.43085(19) 0.1254(4) 0.0912(17) Uani 1 1 d . . . . .
H72 H 0.032103 0.419643 0.146411 0.109 Uiso 1 1 calc R . . . .
C75 C 0.2893(6) 0.4666(2) 0.0739(5) 0.097(2) Uani 1 1 d . . . . .
H75 H 0.355574 0.479378 0.058114 0.116 Uiso 1 1 calc R . . . .
C74 C 0.2911(6) 0.4492(2) 0.1480(5) 0.104(3) Uani 1 1 d . . . . .
H74 H 0.361239 0.448419 0.186927 0.125 Uiso 1 1 calc R . . . .


_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
Si2 O5 1.6428(14) . ?
Si2 O7 1.6222(15) . ?
Si2 O8 1.6082(15) . ?
Si2 O6 1.6251(15) . ?
Si1 O1 1.6425(15) . ?
Si1 O3 1.6328(16) . ?
Si1 O4 1.6153(17) . ?
Si1 O2 1.6049(17) . ?
F45 C45 1.339(2) . ?
F15 C15 1.334(2) . ?
F55 C55 1.343(2) . ?
F51 C51 1.339(2) . ?
F52 C52 1.337(2) . ?
F44 C44 1.331(2) . ?
F61 C61 1.339(2) . ?
F65 C65 1.344(2) . ?
F35 C35 1.348(2) . ?
F11 C11 1.344(2) . ?
F43 C43 1.338(2) . ?
F64 C64 1.335(2) . ?
F34 C34 1.340(2) . ?
F53 C53 1.334(2) . ?
F41 C41 1.344(2) . ?
F42 C42 1.337(2) . ?
F62 C62 1.334(2) . ?
F31 C31 1.342(2) . ?
F54 C54 1.337(2) . ?
F63 C63 1.330(2) . ?
F14 C14 1.339(2) . ?
F33 C33 1.335(2) . ?
F21 C21 1.340(2) . ?
F12 C12 1.339(2) . ?
F13 C13 1.333(2) . ?
F32 C32 1.334(2) . ?
F25 C25 1.340(2) . ?
F24 C24 1.340(2) . ?
O5 C2 1.410(2) . ?
F22 C22 1.342(3) . ?
O7 H7 0.8400 . ?
O8 H8 0.8400 . ?
O1 C1 1.418(2) . ?
O6 H6 0.8400 . ?
F23 C23 1.332(3) . ?
O3 H3 0.8400 . ?
O4 H4 0.8400 . ?
O2 H2 0.8400 . ?
O9 C5 1.465(5) . ?
O9 C3 1.372(5) . ?
C40 C45 1.392(3) . ?
C40 C41 1.397(3) . ?
C40 C2 1.543(3) . ?
C54 C53 1.380(3) . ?
C54 C55 1.380(3) . ?
C44 C45 1.391(3) . ?
C44 C43 1.375(3) . ?
C42 C43 1.385(3) . ?
C42 C41 1.381(3) . ?
C53 C52 1.375(3) . ?
C51 C52 1.386(3) . ?
C51 C50 1.389(3) . ?
C55 C50 1.396(3) . ?
C34 C33 1.380(3) . ?
C34 C35 1.378(3) . ?
C50 C2 1.552(3) . ?
C33 C32 1.377(3) . ?
C21 C20 1.391(3) . ?
C21 C22 1.388(3) . ?
C31 C32 1.387(3) . ?
C31 C30 1.393(3) . ?
C2 C60 1.549(3) . ?
C24 C25 1.378(3) . ?
C24 C23 1.384(3) . ?
C15 C14 1.382(3) . ?
C15 C10 1.402(3) . ?
C30 C35 1.394(3) . ?
C30 C1 1.549(3) . ?
C60 C61 1.399(3) . ?
C60 C65 1.392(3) . ?
C12 C11 1.383(3) . ?
C12 C13 1.378(3) . ?
C20 C25 1.402(3) . ?
C20 C1 1.546(3) . ?
C61 C62 1.384(3) . ?
C62 C63 1.383(3) . ?
C11 C10 1.393(3) . ?
C14 C13 1.384(3) . ?
C63 C64 1.374(3) . ?
C64 C65 1.382(3) . ?
C23 C22 1.374(3) . ?
C1 C10 1.549(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.402(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.326(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C72 1.347(8) . ?
C73 C74 1.340(9) . ?
C71 H71 0.9500 . ?
C71 C70 1.397(8) . ?
C71 C72 1.398(8) . ?
C70 H70 0.9500 . ?
C70 C75 1.434(10) . ?
C72 H72 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.267(9) . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Si2 O5 107.31(8) . . ?
O7 Si2 O6 111.85(8) . . ?
O8 Si2 O5 109.04(8) . . ?
O8 Si2 O7 109.07(8) . . ?
O8 Si2 O6 112.48(8) . . ?
O6 Si2 O5 106.92(7) . . ?
O3 Si1 O1 105.47(8) . . ?
O4 Si1 O1 106.29(8) . . ?
O4 Si1 O3 114.25(9) . . ?
O2 Si1 O1 111.70(9) . . ?
O2 Si1 O3 107.59(8) . . ?
O2 Si1 O4 111.44(10) . . ?
C2 O5 Si2 129.79(12) . . ?
Si2 O7 H7 109.5 . . ?
Si2 O8 H8 109.5 . . ?
C1 O1 Si1 128.27(13) . . ?
Si2 O6 H6 109.5 . . ?
Si1 O3 H3 109.5 . . ?
Si1 O4 H4 109.5 . . ?
Si1 O2 H2 109.5 . . ?
C3 O9 C5 112.7(4) . . ?
C45 C40 C41 115.71(17) . . ?
C45 C40 C2 124.61(17) . . ?
C41 C40 C2 118.92(17) . . ?
F54 C54 C53 119.77(19) . . ?
F54 C54 C55 120.68(19) . . ?
C55 C54 C53 119.52(19) . . ?
F44 C44 C45 120.12(19) . . ?
F44 C44 C43 119.96(18) . . ?
C43 C44 C45 119.90(19) . . ?
F42 C42 C43 120.27(19) . . ?
F42 C42 C41 120.4(2) . . ?
C41 C42 C43 119.4(2) . . ?
F53 C53 C54 120.39(19) . . ?
F53 C53 C52 120.49(19) . . ?
C52 C53 C54 119.07(18) . . ?
F51 C51 C52 115.31(17) . . ?
F51 C51 C50 122.41(17) . . ?
C52 C51 C50 122.27(18) . . ?
F55 C55 C54 117.72(18) . . ?
F55 C55 C50 119.05(17) . . ?
C54 C55 C50 123.23(18) . . ?
F45 C45 C40 121.89(17) . . ?
F45 C45 C44 115.78(18) . . ?
C44 C45 C40 122.30(19) . . ?
F34 C34 C33 120.03(18) . . ?
F34 C34 C35 120.53(19) . . ?
C35 C34 C33 119.42(19) . . ?
F43 C43 C44 120.3(2) . . ?
F43 C43 C42 120.0(2) . . ?
C44 C43 C42 119.69(18) . . ?
F52 C52 C53 120.21(18) . . ?
F52 C52 C51 119.25(18) . . ?
C53 C52 C51 120.51(19) . . ?
C51 C50 C55 115.37(17) . . ?
C51 C50 C2 124.82(17) . . ?
C55 C50 C2 119.38(17) . . ?
F33 C33 C34 120.34(19) . . ?
F33 C33 C32 120.47(19) . . ?
C32 C33 C34 119.17(19) . . ?
F21 C21 C20 122.27(19) . . ?
F21 C21 C22 115.70(19) . . ?
C22 C21 C20 122.0(2) . . ?
F31 C31 C32 114.66(18) . . ?
F31 C31 C30 123.13(18) . . ?
C32 C31 C30 122.20(19) . . ?
F32 C32 C33 120.15(19) . . ?
F32 C32 C31 119.39(19) . . ?
C33 C32 C31 120.43(19) . . ?
F41 C41 C40 120.30(17) . . ?
F41 C41 C42 116.78(18) . . ?
C42 C41 C40 122.91(19) . . ?
O5 C2 C40 107.21(15) . . ?
O5 C2 C50 112.11(15) . . ?
O5 C2 C60 106.11(15) . . ?
C40 C2 C50 113.98(15) . . ?
C40 C2 C60 114.37(15) . . ?
C60 C2 C50 102.86(15) . . ?
F24 C24 C25 120.2(2) . . ?
F24 C24 C23 120.1(2) . . ?
C25 C24 C23 119.8(2) . . ?
F15 C15 C14 116.47(18) . . ?
F15 C15 C10 120.62(18) . . ?
C14 C15 C10 122.81(19) . . ?
C31 C30 C35 115.23(18) . . ?
C31 C30 C1 125.30(18) . . ?
C35 C30 C1 118.93(17) . . ?
C61 C60 C2 117.71(17) . . ?
C65 C60 C2 126.42(17) . . ?
C65 C60 C61 115.46(17) . . ?
F12 C12 C11 119.8(2) . . ?
F12 C12 C13 119.8(2) . . ?
C13 C12 C11 120.40(19) . . ?
F35 C35 C34 117.43(18) . . ?
F35 C35 C30 119.06(18) . . ?
C34 C35 C30 123.51(19) . . ?
C21 C20 C25 115.58(19) . . ?
C21 C20 C1 126.09(18) . . ?
C25 C20 C1 117.67(18) . . ?
F25 C25 C24 117.17(19) . . ?
F25 C25 C20 119.86(19) . . ?
C24 C25 C20 123.0(2) . . ?
F61 C61 C60 120.90(17) . . ?
F61 C61 C62 116.08(17) . . ?
C62 C61 C60 122.97(18) . . ?
F62 C62 C61 120.09(18) . . ?
F62 C62 C63 120.52(18) . . ?
C63 C62 C61 119.37(19) . . ?
F11 C11 C12 115.32(18) . . ?
F11 C11 C10 121.96(19) . . ?
C12 C11 C10 122.7(2) . . ?
F14 C14 C15 120.57(19) . . ?
F14 C14 C13 119.44(19) . . ?
C15 C14 C13 120.0(2) . . ?
F63 C63 C62 120.27(19) . . ?
F63 C63 C64 120.36(19) . . ?
C64 C63 C62 119.36(18) . . ?
F64 C64 C63 120.42(18) . . ?
F64 C64 C65 119.17(19) . . ?
C63 C64 C65 120.41(19) . . ?
F23 C23 C24 120.6(2) . . ?
F23 C23 C22 120.4(2) . . ?
C22 C23 C24 119.0(2) . . ?
F13 C13 C12 120.8(2) . . ?
F13 C13 C14 120.3(2) . . ?
C12 C13 C14 118.9(2) . . ?
O1 C1 C30 111.44(16) . . ?
O1 C1 C20 106.30(15) . . ?
O1 C1 C10 106.75(16) . . ?
C30 C1 C10 103.44(15) . . ?
C20 C1 C30 114.88(16) . . ?
C20 C1 C10 113.86(16) . . ?
C15 C10 C1 117.95(17) . . ?
C11 C10 C15 115.24(19) . . ?
C11 C10 C1 126.36(18) . . ?
F65 C65 C60 122.02(17) . . ?
F65 C65 C64 115.57(18) . . ?
C64 C65 C60 122.41(19) . . ?
F22 C22 C21 119.6(2) . . ?
F22 C22 C23 119.7(2) . . ?
C23 C22 C21 120.7(2) . . ?
O9 C5 H5A 108.9 . . ?
O9 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 O9 113.6(4) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
O9 C3 H3A 107.4 . . ?
O9 C3 H3B 107.4 . . ?
C4 C3 O9 119.7(5) . . ?
C4 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
H3A C3 H3B 106.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C72 C73 H73 118.2 . . ?
C74 C73 H73 118.2 . . ?
C74 C73 C72 123.6(5) . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(5) . . ?
C72 C71 H71 119.9 . . ?
C71 C70 H70 120.6 . . ?
C71 C70 C75 118.8(5) . . ?
C75 C70 H70 120.6 . . ?
C73 C72 C71 115.7(6) . . ?
C73 C72 H72 122.2 . . ?
C71 C72 H72 122.2 . . ?
C70 C75 H75 121.2 . . ?
C74 C75 C70 117.6(6) . . ?
C74 C75 H75 121.2 . . ?
C73 C74 H74 118.0 . . ?
C75 C74 C73 123.9(6) . . ?
C75 C74 H74 118.0 . . ?

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
Si2 O5 C2 C40 38.5(2) . . . . ?
Si2 O5 C2 C50 -87.34(18) . . . . ?
Si2 O5 C2 C60 161.10(13) . . . . ?
Si1 O1 C1 C30 80.9(2) . . . . ?
Si1 O1 C1 C20 -45.0(2) . . . . ?
Si1 O1 C1 C10 -166.88(13) . . . . ?
F15 C15 C14 F14 0.9(3) . . . . ?
F15 C15 C14 C13 -177.12(18) . . . . ?
F15 C15 C10 C11 177.06(17) . . . . ?
F15 C15 C10 C1 4.2(3) . . . . ?
F55 C55 C50 C51 -177.20(17) . . . . ?
F55 C55 C50 C2 -4.3(3) . . . . ?
F51 C51 C52 F52 -0.1(3) . . . . ?
F51 C51 C52 C53 -178.14(17) . . . . ?
F51 C51 C50 C55 176.87(17) . . . . ?
F51 C51 C50 C2 4.4(3) . . . . ?
F44 C44 C45 F45 0.3(3) . . . . ?
F44 C44 C45 C40 -177.81(17) . . . . ?
F44 C44 C43 F43 -2.1(3) . . . . ?
F44 C44 C43 C42 176.70(18) . . . . ?
F61 C61 C62 F62 -0.6(3) . . . . ?
F61 C61 C62 C63 177.93(18) . . . . ?
F11 C11 C10 C15 -177.67(18) . . . . ?
F11 C11 C10 C1 -5.5(3) . . . . ?
F64 C64 C65 F65 1.7(3) . . . . ?
F64 C64 C65 C60 -178.95(18) . . . . ?
F34 C34 C33 F33 1.1(3) . . . . ?
F34 C34 C33 C32 -177.23(19) . . . . ?
F34 C34 C35 F35 -1.8(3) . . . . ?
F34 C34 C35 C30 177.79(19) . . . . ?
F53 C53 C52 F52 -0.1(3) . . . . ?
F53 C53 C52 C51 177.91(18) . . . . ?
F42 C42 C43 F43 -0.5(3) . . . . ?
F42 C42 C43 C44 -179.35(19) . . . . ?
F42 C42 C41 F41 1.4(3) . . . . ?
F42 C42 C41 C40 -177.54(18) . . . . ?
F62 C62 C63 F63 -0.1(3) . . . . ?
F62 C62 C63 C64 178.94(19) . . . . ?
F31 C31 C32 F32 -0.1(3) . . . . ?
F31 C31 C32 C33 177.68(19) . . . . ?
F31 C31 C30 C35 -177.08(18) . . . . ?
F31 C31 C30 C1 -5.6(3) . . . . ?
F54 C54 C53 F53 0.5(3) . . . . ?
F54 C54 C53 C52 177.98(18) . . . . ?
F54 C54 C55 F55 0.0(3) . . . . ?
F54 C54 C55 C50 -179.26(18) . . . . ?
F63 C63 C64 F64 -1.6(3) . . . . ?
F63 C63 C64 C65 177.26(19) . . . . ?
F14 C14 C13 F13 -0.3(3) . . . . ?
F14 C14 C13 C12 -178.02(19) . . . . ?
F33 C33 C32 F32 -0.9(3) . . . . ?
F33 C33 C32 C31 -178.70(19) . . . . ?
F21 C21 C20 C25 177.8(2) . . . . ?
F21 C21 C20 C1 7.4(3) . . . . ?
F21 C21 C22 F22 0.8(3) . . . . ?
F21 C21 C22 C23 -178.1(2) . . . . ?
F12 C12 C11 F11 -1.0(3) . . . . ?
F12 C12 C11 C10 -178.60(19) . . . . ?
F12 C12 C13 F13 1.0(3) . . . . ?
F12 C12 C13 C14 178.71(19) . . . . ?
F24 C24 C25 F25 0.5(3) . . . . ?
F24 C24 C25 C20 179.9(2) . . . . ?
F24 C24 C23 F23 0.4(4) . . . . ?
F24 C24 C23 C22 179.9(2) . . . . ?
O5 C2 C60 C61 50.8(2) . . . . ?
O5 C2 C60 C65 -137.03(19) . . . . ?
O7 Si2 O5 C2 148.86(15) . . . . ?
O8 Si2 O5 C2 -93.14(16) . . . . ?
O1 C1 C10 C15 -54.6(2) . . . . ?
O1 C1 C10 C11 133.5(2) . . . . ?
O6 Si2 O5 C2 28.72(17) . . . . ?
F23 C23 C22 F22 0.1(4) . . . . ?
F23 C23 C22 C21 179.0(2) . . . . ?
O3 Si1 O1 C1 -149.64(16) . . . . ?
O4 Si1 O1 C1 -27.98(18) . . . . ?
O2 Si1 O1 C1 93.76(17) . . . . ?
C40 C2 C60 C61 168.72(17) . . . . ?
C40 C2 C60 C65 -19.1(3) . . . . ?
C54 C53 C52 F52 -177.60(18) . . . . ?
C54 C53 C52 C51 0.4(3) . . . . ?
C54 C55 C50 C51 2.0(3) . . . . ?
C54 C55 C50 C2 174.95(18) . . . . ?
C53 C54 C55 F55 177.87(18) . . . . ?
C53 C54 C55 C50 -1.4(3) . . . . ?
C51 C50 C2 O5 -4.2(3) . . . . ?
C51 C50 C2 C40 -126.25(19) . . . . ?
C51 C50 C2 C60 109.4(2) . . . . ?
C55 C54 C53 F53 -177.42(18) . . . . ?
C55 C54 C53 C52 0.1(3) . . . . ?
C55 C50 C2 O5 -176.41(16) . . . . ?
C55 C50 C2 C40 61.6(2) . . . . ?
C55 C50 C2 C60 -62.8(2) . . . . ?
C45 C40 C41 F41 176.81(17) . . . . ?
C45 C40 C41 C42 -4.3(3) . . . . ?
C45 C40 C2 O5 -104.2(2) . . . . ?
C45 C40 C2 C50 20.5(3) . . . . ?
C45 C40 C2 C60 138.44(19) . . . . ?
C45 C44 C43 F43 179.55(18) . . . . ?
C45 C44 C43 C42 -1.6(3) . . . . ?
C34 C33 C32 F32 177.45(19) . . . . ?
C34 C33 C32 C31 -0.4(3) . . . . ?
C43 C44 C45 F45 178.64(17) . . . . ?
C43 C44 C45 C40 0.5(3) . . . . ?
C43 C42 C41 F41 -177.73(18) . . . . ?
C43 C42 C41 C40 3.3(3) . . . . ?
C52 C51 C50 C55 -1.5(3) . . . . ?
C52 C51 C50 C2 -173.98(18) . . . . ?
C50 C51 C52 F52 178.38(17) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C50 C2 C60 C61 -67.1(2) . . . . ?
C50 C2 C60 C65 105.1(2) . . . . ?
C33 C34 C35 F35 179.66(18) . . . . ?
C33 C34 C35 C30 -0.7(3) . . . . ?
C21 C20 C25 F25 -179.80(19) . . . . ?
C21 C20 C25 C24 0.9(3) . . . . ?
C21 C20 C1 O1 111.6(2) . . . . ?
C21 C20 C1 C30 -12.1(3) . . . . ?
C21 C20 C1 C10 -131.2(2) . . . . ?
C31 C30 C35 F35 178.85(18) . . . . ?
C31 C30 C35 C34 -0.8(3) . . . . ?
C31 C30 C1 O1 4.4(3) . . . . ?
C31 C30 C1 C20 125.4(2) . . . . ?
C31 C30 C1 C10 -109.9(2) . . . . ?
C32 C31 C30 C35 1.7(3) . . . . ?
C32 C31 C30 C1 173.20(19) . . . . ?
C41 C40 C45 F45 -175.68(17) . . . . ?
C41 C40 C45 C44 2.3(3) . . . . ?
C41 C40 C2 O5 65.4(2) . . . . ?
C41 C40 C2 C50 -169.93(17) . . . . ?
C41 C40 C2 C60 -52.0(2) . . . . ?
C41 C42 C43 F43 178.60(18) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C2 C40 C45 F45 -5.8(3) . . . . ?
C2 C40 C45 C44 172.21(18) . . . . ?
C2 C40 C41 F41 6.3(3) . . . . ?
C2 C40 C41 C42 -174.77(18) . . . . ?
C2 C60 C61 F61 -4.4(3) . . . . ?
C2 C60 C61 C62 172.73(18) . . . . ?
C2 C60 C65 F65 5.8(3) . . . . ?
C2 C60 C65 C64 -173.45(19) . . . . ?
C24 C23 C22 F22 -179.3(2) . . . . ?
C24 C23 C22 C21 -0.5(4) . . . . ?
C15 C14 C13 F13 177.75(19) . . . . ?
C15 C14 C13 C12 0.0(3) . . . . ?
C30 C31 C32 F32 -179.04(19) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C30 C1 C10 C15 63.1(2) . . . . ?
C30 C1 C10 C11 -108.9(2) . . . . ?
C60 C61 C62 F62 -177.88(18) . . . . ?
C60 C61 C62 C63 0.7(3) . . . . ?
C12 C11 C10 C15 -0.2(3) . . . . ?
C12 C11 C10 C1 171.91(19) . . . . ?
C35 C34 C33 F33 179.63(19) . . . . ?
C35 C34 C33 C32 1.3(3) . . . . ?
C35 C30 C1 O1 175.59(17) . . . . ?
C35 C30 C1 C20 -63.4(2) . . . . ?
C35 C30 C1 C10 61.3(2) . . . . ?
C20 C21 C22 F22 179.6(2) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C20 C1 C10 C15 -171.58(17) . . . . ?
C20 C1 C10 C11 16.5(3) . . . . ?
C25 C24 C23 F23 -179.0(2) . . . . ?
C25 C24 C23 C22 0.4(4) . . . . ?
C25 C20 C1 O1 -58.6(2) . . . . ?
C25 C20 C1 C30 177.63(18) . . . . ?
C25 C20 C1 C10 58.6(2) . . . . ?
C61 C60 C65 F65 178.18(18) . . . . ?
C61 C60 C65 C64 -1.1(3) . . . . ?
C61 C62 C63 F63 -178.64(18) . . . . ?
C61 C62 C63 C64 0.4(3) . . . . ?
C62 C63 C64 F64 179.38(18) . . . . ?
C62 C63 C64 C65 -1.8(3) . . . . ?
C11 C12 C13 F13 -177.1(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C14 C15 C10 C11 0.8(3) . . . . ?
C14 C15 C10 C1 -171.98(18) . . . . ?
C63 C64 C65 F65 -177.15(18) . . . . ?
C63 C64 C65 C60 2.2(3) . . . . ?
C23 C24 C25 F25 180.0(2) . . . . ?
C23 C24 C25 C20 -0.7(4) . . . . ?
C13 C12 C11 F11 177.10(19) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?
C1 C30 C35 F35 6.8(3) . . . . ?
C1 C30 C35 C34 -172.83(19) . . . . ?
C1 C20 C25 F25 -8.5(3) . . . . ?
C1 C20 C25 C24 172.2(2) . . . . ?
C10 C15 C14 F14 177.23(18) . . . . ?
C10 C15 C14 C13 -0.8(3) . . . . ?
C65 C60 C61 F61 -177.46(17) . . . . ?
C65 C60 C61 C62 -0.3(3) . . . . ?
C22 C21 C20 C25 -0.9(3) . . . . ?
C22 C21 C20 C1 -171.3(2) . . . . ?
C5 O9 C3 C4 172.8(6) . . . . ?
C3 O9 C5 C6 94.3(7) . . . . ?
C71 C70 C75 C74 0.4(8) . . . . ?
C70 C71 C72 C73 -3.8(7) . . . . ?
C70 C75 C74 C73 -1.8(9) . . . . ?
C72 C73 C74 C75 0.2(9) . . . . ?
C72 C71 C70 C75 2.5(7) . . . . ?
C74 C73 C72 C71 2.6(8) . . . . ?

