#------------------------------------------------------------------------------
#$Date: 2021-12-04 01:56:54 +0200 (Sat, 04 Dec 2021) $
#$Revision: 271069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709003
loop_
_publ_author_name
'Feige, Felix'
'Kögel, Julius F.'
'Lork, Enno'
'Beckmann, Jens'
_publ_section_title
;
 Thermally stable polyfluorinated monoalkoxysilanetriols and
 dialkoxydisiloxanetetrols
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03389A
_journal_year                    2021
_chemical_formula_moiety         'C38 H4 F30 O7 Si2'
_chemical_formula_sum            'C38 H4 F30 O7 Si2'
_chemical_formula_weight         1198.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-05 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                108.150(4)
_cell_angle_beta                 104.185(4)
_cell_angle_gamma                100.559(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0814(13)
_cell_length_b                   13.9764(15)
_cell_length_c                   14.1905(17)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.16
_cell_volume                     1942.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_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)'
_diffrn_ambient_temperature      100.0
_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_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_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.129
_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_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0621
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7278
_reflns_number_total             9698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03389a2.cif
_cod_data_source_block           feigef201030_0m
_cod_database_code               7709003
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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_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_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) . . . . ?
