#------------------------------------------------------------------------------
#$Date: 2023-04-12 02:03:11 +0300 (Wed, 12 Apr 2023) $
#$Revision: 282601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712756.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_7712756
loop_
_publ_author_name
'Feige, Felix'
'Malaspina, Lorraine A.'
'Kleemiss, Florian'
'Kögel, Julius F.'
'Ketkov, Sergey Yu.'
'Hupf, Emanuel'
'Grabowsky, Simon'
'Beckmann, Jens'
_publ_section_title
;
 An Investigation into the Brønsted Acidity of the Perfluorinated Alkoxy
 Silanes {(F3C)3CO}3SiH and {(F6C5)3CO}2Si(Cl)H
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00299C
_journal_year                    2023
_chemical_formula_moiety         'C38 H1 Cl1 F30 O2 Si1'
_chemical_formula_sum            'C38 H Cl F30 O2 Si'
_chemical_formula_weight         1122.920
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-11-22
_audit_creation_method
;
Olex2 1.5-dev
(compiled Nov 19 2021 09:31:55, GUI svn.r6287)
;
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.871(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2008(4)
_cell_length_b                   14.2304(4)
_cell_length_c                   20.1079(6)
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.53
_cell_volume                     3667.17(19)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.92
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            120588
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.9619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       plate
_exptl_crystal_F_000             2187.699
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.3099
_refine_diff_density_min         -0.3122
_refine_diff_density_rms         0.0636
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.7608
_refine_ls_extinction_coef       0.00119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0732
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.0720
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0132P)²+0.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0369
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -12
_reflns_number_gt                7687
_reflns_number_total             9084
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt00299c2.cif
_cod_data_source_block           FeigeF191018_0m
_cod_database_code               7712756
_olex2_refinement_description
;
1. Shared sites
{Si1, Si1a}
2. Restrained distances
 Cl1-Si1 \\sim Cl1a-Si1a
 with sigma of 0.001
 Cl1-H1 \\sim Cl1a-H1a
 with sigma of 0.04
 Si1-H1 \\sim Si1a-H1a
 with sigma of 0.001
 Cl1-O1 \\sim Cl1a-O1
 with sigma of 0.04
 O2-H1 \\sim O2-H1a
 with sigma of 0.04
 O1-H1 \\sim O1-H1a
 with sigma of 0.04
 Cl1-O2 \\sim Cl1a-O2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Si1a \\sim Si1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Others
 Sof(Cl1a)=Sof(Si1a)=Sof(H1a)=1-FVAR(1)
 Sof(Cl1)=Sof(Si1)=Sof(H1)=FVAR(1)
 Uiso(H1)=Uiso(H1a)=FVAR(2)
 Fixed Uiso: Cl1a(0.03)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cl1 Cl 0.342160(16) 0.632908(14) 0.516638(10) 0.01696(6) Uani 0.9857(5) D . 1
Si1 Si 0.369399(17) 0.616615(15) 0.619696(11) 0.01074(5) Uani 0.9857(5) D U 1
F41 F 0.59590(4) 0.65345(3) 0.56069(2) 0.01765(11) Uani 1.000000 . . .
F45 F 0.75907(4) 0.45964(3) 0.74773(2) 0.01887(11) Uani 1.000000 . . .
F55 F 0.48721(4) 0.44972(3) 0.57531(2) 0.01667(10) Uani 1.000000 . . .
F65 F 0.42918(4) 0.57246(3) 0.77042(2) 0.01697(10) Uani 1.000000 . . .
F11 F 0.14777(4) 0.65091(3) 0.57973(3) 0.01976(11) Uani 1.000000 . . .
F42 F 0.74461(4) 0.61461(4) 0.50073(2) 0.02123(11) Uani 1.000000 . . .
F35 F 0.51812(4) 0.80845(3) 0.69535(2) 0.01905(11) Uani 1.000000 . . .
F61 F 0.76787(4) 0.66833(4) 0.75715(3) 0.02078(11) Uani 1.000000 . . .
F64 F 0.44397(4) 0.68486(4) 0.87914(2) 0.02053(11) Uani 1.000000 . . .
F21 F 0.40652(4) 0.98467(3) 0.68847(2) 0.02023(11) Uani 1.000000 . . .
F25 F 0.21743(4) 0.72575(3) 0.74616(2) 0.01925(11) Uani 1.000000 . . .
F51 F 0.59904(4) 0.44062(3) 0.81766(2) 0.01973(11) Uani 1.000000 . . .
F24 F 0.24984(4) 0.79132(4) 0.87290(2) 0.02162(11) Uani 1.000000 . . .
F22 F 0.42943(4) 1.05108(3) 0.81318(3) 0.02161(11) Uani 1.000000 . . .
F43 F 0.90479(4) 0.49727(4) 0.55967(3) 0.02267(12) Uani 1.000000 . . .
F23 F 0.35940(4) 0.95294(4) 0.90928(2) 0.02127(11) Uani 1.000000 . . .
F44 F 0.90939(4) 0.42181(3) 0.68487(3) 0.02128(11) Uani 1.000000 . . .
F54 F 0.44595(4) 0.26709(3) 0.57489(3) 0.02328(12) Uani 1.000000 . . .
F31 F 0.25264(4) 0.87241(4) 0.49560(2) 0.02334(12) Uani 1.000000 . . .
F52 F 0.55798(5) 0.25910(4) 0.81449(3) 0.02898(13) Uani 1.000000 . . .
F15 F 0.20169(4) 0.97797(3) 0.61859(3) 0.02468(12) Uani 1.000000 . . .
F63 F 0.61961(4) 0.78691(4) 0.92763(2) 0.02404(12) Uani 1.000000 . . .
F53 F 0.48092(4) 0.16922(3) 0.69399(3) 0.02904(13) Uani 1.000000 . . .
F62 F 0.78053(4) 0.77483(4) 0.86541(3) 0.02590(12) Uani 1.000000 . . .
F34 F 0.66134(4) 0.84802(4) 0.62675(3) 0.02900(13) Uani 1.000000 . . .
F14 F -0.00224(4) 1.00599(4) 0.56888(3) 0.02725(12) Uani 1.000000 . . .
F12 F -0.04932(4) 0.68327(4) 0.52611(3) 0.03071(13) Uani 1.000000 . . .
F33 F 0.60338(5) 0.90233(4) 0.49342(3) 0.03164(14) Uani 1.000000 . . .
F32 F 0.39697(5) 0.91209(4) 0.42975(3) 0.03029(13) Uani 1.000000 . . .
O2 O 0.49475(4) 0.61110(4) 0.64732(3) 0.01232(11) Uani 1.000000 D . .
O1 O 0.32615(4) 0.70580(4) 0.65501(3) 0.01339(12) Uani 1.000000 D . .
F13 F -0.12999(4) 0.85953(4) 0.52017(3) 0.03296(14) Uani 1.000000 . . .
C41 C 0.66938(6) 0.59554(5) 0.59417(4) 0.01231(16) Uani 1.000000 . . .
C40 C 0.66721(6) 0.55450(5) 0.65676(4) 0.01095(16) Uani 1.000000 . . .
C45 C 0.75257(6) 0.49792(6) 0.68611(4) 0.01330(16) Uani 1.000000 . . .
C42 C 0.74942(6) 0.57711(6) 0.56164(4) 0.01460(17) Uani 1.000000 . . .
C50 C 0.54158(6) 0.45561(5) 0.69639(4) 0.01177(16) Uani 1.000000 . . .
C55 C 0.50290(6) 0.40583(6) 0.63557(4) 0.01292(16) Uani 1.000000 . . .
C54 C 0.48129(6) 0.31057(6) 0.63404(4) 0.01636(17) Uani 1.000000 . . .
C51 C 0.55881(6) 0.40268(6) 0.75649(4) 0.01506(17) Uani 1.000000 . . .
C23 C 0.34279(6) 0.92101(6) 0.84587(4) 0.01621(17) Uani 1.000000 . . .
C20 C 0.31603(6) 0.84854(6) 0.71178(4) 0.01335(16) Uani 1.000000 . . .
C61 C 0.68629(6) 0.66685(6) 0.78550(4) 0.01456(17) Uani 1.000000 . . .
C60 C 0.59763(6) 0.61341(5) 0.75898(4) 0.01174(16) Uani 1.000000 . . .
C44 C 0.83234(6) 0.47920(6) 0.65471(4) 0.01525(17) Uani 1.000000 . . .
C43 C 0.83075(6) 0.51804(6) 0.59125(4) 0.01565(17) Uani 1.000000 . . .
C21 C 0.36644(6) 0.93387(6) 0.73155(4) 0.01509(17) Uani 1.000000 . . .
C24 C 0.28837(6) 0.83803(6) 0.82735(4) 0.01578(17) Uani 1.000000 . . .
C22 C 0.37912(6) 0.97026(6) 0.79704(4) 0.01631(17) Uani 1.000000 . . .
C53 C 0.49929(7) 0.26037(6) 0.69472(5) 0.01891(18) Uani 1.000000 . . .
C25 C 0.27433(6) 0.80373(6) 0.76117(4) 0.01455(17) Uani 1.000000 . . .
C11 C 0.11740(6) 0.74004(6) 0.57901(4) 0.01483(17) Uani 1.000000 . . .
C2 C 0.57446(6) 0.55935(5) 0.69085(4) 0.01056(15) Uani 1.000000 . . .
C52 C 0.53818(7) 0.30680(6) 0.75600(4) 0.01906(18) Uani 1.000000 . . .
C30 C 0.37812(6) 0.83876(5) 0.59974(4) 0.01449(17) Uani 1.000000 . . .
C10 C 0.18565(6) 0.81328(6) 0.60445(4) 0.01399(16) Uani 1.000000 . . .
C65 C 0.51718(6) 0.62155(6) 0.79294(4) 0.01314(16) Uani 1.000000 . . .
C1 C 0.30200(6) 0.80181(5) 0.64073(4) 0.01248(16) Uani 1.000000 . . .
C64 C 0.52305(6) 0.67878(6) 0.84919(4) 0.01524(17) Uani 1.000000 . . .
C63 C 0.61308(7) 0.73057(6) 0.87445(4) 0.01692(18) Uani 1.000000 . . .
C15 C 0.14111(7) 0.90306(6) 0.59888(4) 0.01732(18) Uani 1.000000 . . .
C34 C 0.56104(7) 0.85459(6) 0.59535(5) 0.02075(19) Uani 1.000000 . . .
C62 C 0.69461(7) 0.72403(6) 0.84256(4) 0.01734(18) Uani 1.000000 . . .
C35 C 0.48535(7) 0.83371(6) 0.63000(4) 0.01702(18) Uani 1.000000 . . .
C31 C 0.35169(7) 0.86653(6) 0.53135(4) 0.01811(18) Uani 1.000000 . . .
C13 C -0.02962(7) 0.84460(6) 0.54675(4) 0.02093(19) Uani 1.000000 . . .
C14 C 0.03600(7) 0.91919(6) 0.57183(4) 0.01986(19) Uani 1.000000 . . .
C12 C 0.01179(7) 0.75535(6) 0.55007(4) 0.01926(18) Uani 1.000000 . . .
C33 C 0.53156(7) 0.88161(6) 0.52713(5) 0.0228(2) Uani 1.000000 . . .
C32 C 0.42684(8) 0.88726(6) 0.49538(4) 0.02168(19) Uani 1.000000 . . .
H1 H 0.3180(7) 0.5318(4) 0.6348(5) 0.012(2) Uiso 0.9857(5) D . 1
Cl1a Cl 0.3029(13) 0.4968(7) 0.6436(9) 0.030000 Uiso 0.0143(5) D . 2
Si1a Si 0.369399(17) 0.616615(15) 0.619696(11) 0.0107(6) Uani 0.0143(5) D U 2
H1a H 0.339(8) 0.632(7) 0.5462(8) 0.012(2) Uiso 0.0143(5) D . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 Cl1 105.82(2) . . ?
O1 Si1 Cl1 111.25(2) . . ?
O1 Si1 O2 109.03(3) . . ?
H1 Si1 Cl1 109.4(4) . . ?
H1 Si1 O2 112.2(4) . . ?
H1 Si1 O1 109.1(4) . . ?
C2 O2 Si1 142.34(5) . . ?
Si1a O2 C2 142.34(5) . . ?
C1 O1 Si1 138.67(5) . . ?
Si1a O1 C1 138.67(5) . . ?
C40 C41 F41 123.20(7) . . ?
C42 C41 F41 115.02(7) . . ?
C42 C41 C40 121.77(7) . . ?
C45 C40 C41 115.74(7) . . ?
C2 C40 C41 124.97(7) . . ?
C2 C40 C45 118.99(7) . . ?
C40 C45 F45 119.53(7) . . ?
C44 C45 F45 117.36(7) . . ?
C44 C45 C40 123.11(7) . . ?
C41 C42 F42 118.98(7) . . ?
C43 C42 F42 120.29(7) . . ?
C43 C42 C41 120.69(7) . . ?
C51 C50 C55 115.66(7) . . ?
C2 C50 C55 117.98(7) . . ?
C2 C50 C51 125.86(7) . . ?
C50 C55 F55 120.08(7) . . ?
C54 C55 F55 116.86(7) . . ?
C54 C55 C50 123.04(7) . . ?
C55 C54 F54 120.31(7) . . ?
C53 C54 F54 120.02(7) . . ?
C53 C54 C55 119.66(8) . . ?
C50 C51 F51 121.81(7) . . ?
C52 C51 F51 116.00(7) . . ?
C52 C51 C50 122.16(8) . . ?
C24 C23 F23 120.51(7) . . ?
C22 C23 F23 120.36(7) . . ?
C22 C23 C24 119.13(7) . . ?
Cl1a C23 F23 72.2(5) 2_556 . ?
Cl1a C23 C24 91.9(4) 2_556 . ?
Cl1a C23 C22 105.8(5) 2_556 . ?
C25 C20 C21 115.86(7) . . ?
C1 C20 C21 125.49(7) . . ?
C1 C20 C25 118.65(7) . . ?
C60 C61 F61 122.44(7) . . ?
C62 C61 F61 115.57(7) . . ?
C62 C61 C60 121.98(7) . . ?
C2 C60 C61 125.80(7) . . ?
C65 C60 C61 115.81(7) . . ?
C65 C60 C2 117.70(7) . . ?
C45 C44 F44 119.61(7) . . ?
C43 C44 F44 120.35(7) . . ?
C43 C44 C45 120.02(7) . . ?
C42 C43 F43 121.15(7) . . ?
C44 C43 F43 120.25(7) . . ?
C44 C43 C42 118.58(7) . . ?
C20 C21 F21 121.58(7) . . ?
C22 C21 F21 116.01(7) . . ?
C22 C21 C20 122.40(8) . . ?
C23 C24 F24 120.05(7) . . ?
C25 C24 F24 120.02(7) . . ?
C25 C24 C23 119.93(8) . . ?
C23 C22 F22 120.23(7) . . ?
C21 C22 F22 119.63(7) . . ?
C21 C22 C23 120.10(8) . . ?
C54 C53 F53 120.35(8) . . ?
C52 C53 F53 120.49(8) . . ?
C52 C53 C54 119.15(8) . . ?
C20 C25 F25 120.98(7) . . ?
C24 C25 F25 116.64(7) . . ?
C24 C25 C20 122.38(7) . . ?
C10 C11 F11 122.91(7) . . ?
C12 C11 F11 115.01(7) . . ?
C12 C11 C10 122.07(7) . . ?
C40 C2 O2 107.60(6) . . ?
C50 C2 O2 111.29(6) . . ?
C50 C2 C40 104.78(6) . . ?
C60 C2 O2 104.61(6) . . ?
C60 C2 C40 114.16(6) . . ?
C60 C2 C50 114.34(6) . . ?
C51 C52 F52 119.88(8) . . ?
C53 C52 F52 119.78(7) . . ?
C53 C52 C51 120.32(8) . . ?
C35 C30 C1 118.14(7) . . ?
C31 C30 C1 125.83(7) . . ?
C31 C30 C35 115.52(7) . . ?
C1 C10 C11 125.28(7) . . ?
C15 C10 C11 115.56(7) . . ?
C15 C10 C1 119.07(7) . . ?
C60 C65 F65 119.39(7) . . ?
C64 C65 F65 117.32(7) . . ?
C64 C65 C60 123.29(7) . . ?
C20 C1 O1 104.84(6) . . ?
C30 C1 O1 107.12(6) . . ?
C30 C1 C20 113.55(6) . . ?
C10 C1 O1 110.36(6) . . ?
C10 C1 C20 106.05(6) . . ?
C10 C1 C30 114.52(7) . . ?
C65 C64 F64 120.96(7) . . ?
C63 C64 F64 119.82(7) . . ?
C63 C64 C65 119.23(7) . . ?
C64 C63 F63 120.14(7) . . ?
C62 C63 F63 120.59(8) . . ?
C62 C63 C64 119.25(7) . . ?
C10 C15 F15 119.67(7) . . ?
C14 C15 F15 117.23(7) . . ?
C14 C15 C10 123.07(8) . . ?
C35 C34 F34 120.35(8) . . ?
C33 C34 F34 120.10(8) . . ?
C33 C34 C35 119.55(8) . . ?
C61 C62 F62 119.70(7) . . ?
C63 C62 F62 119.84(7) . . ?
C63 C62 C61 120.43(8) . . ?
C30 C35 F35 119.84(7) . . ?
C34 C35 F35 116.96(8) . . ?
C34 C35 C30 123.20(8) . . ?
C30 C31 F31 122.05(7) . . ?
C32 C31 F31 115.77(8) . . ?
C32 C31 C30 122.16(8) . . ?
C14 C13 F13 120.16(8) . . ?
C12 C13 F13 121.02(8) . . ?
C12 C13 C14 118.83(8) . . ?
C15 C14 F14 120.39(8) . . ?
C13 C14 F14 119.83(8) . . ?
C13 C14 C15 119.78(8) . . ?
C11 C12 F12 119.53(8) . . ?
C13 C12 F12 119.81(8) . . ?
C13 C12 C11 120.66(8) . . ?
C34 C33 F33 120.15(9) . . ?
C32 C33 F33 120.76(9) . . ?
C32 C33 C34 119.09(8) . . ?
C31 C32 F32 119.51(8) . . ?
C33 C32 F32 120.01(8) . . ?
C33 C32 C31 120.47(8) . . ?
Si1a Cl1a C23 148.2(9) . 2_546 ?
O1 Si1a O2 109.03(3) . . ?
Cl1a Si1a O2 110.1(5) . . ?
Cl1a Si1a O1 109.6(5) . . ?
H1a Si1a O2 111(4) . . ?
H1a Si1a O1 107(4) . . ?
H1a Si1a Cl1a 110(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0298(3) . ?
Si1 O2 1.6162(6) . ?
Si1 O1 1.6234(6) . ?
Si1 H1 1.453(2) . ?
F41 C41 1.3266(9) . ?
F45 C45 1.3372(9) . ?
F55 C55 1.3345(9) . ?
F65 C65 1.3380(9) . ?
F11 C11 1.3291(9) . ?
F42 C42 1.3234(9) . ?
F35 C35 1.3307(10) . ?
F61 C61 1.3339(9) . ?
F64 C64 1.3271(9) . ?
F21 C21 1.3314(9) . ?
F25 C25 1.3334(9) . ?
F51 C51 1.3317(9) . ?
F24 C24 1.3277(9) . ?
F22 C22 1.3288(9) . ?
F43 C43 1.3205(9) . ?
F23 C23 1.3213(9) . ?
F44 C44 1.3317(9) . ?
F54 C54 1.3224(9) . ?
F31 C31 1.3353(10) . ?
F52 C52 1.3286(10) . ?
F15 C15 1.3345(10) . ?
F63 C63 1.3226(9) . ?
F53 C53 1.3191(9) . ?
F62 C62 1.3305(9) . ?
F34 C34 1.3265(10) . ?
F14 C14 1.3304(10) . ?
F12 C12 1.3223(10) . ?
F33 C33 1.3241(10) . ?
F32 C32 1.3312(10) . ?
O2 C2 1.4051(9) . ?
O2 Si1a 1.6162(6) . ?
O1 C1 1.4166(9) . ?
O1 Si1a 1.6234(6) . ?
F13 C13 1.3217(10) . ?
C41 C40 1.3941(11) . ?
C41 C42 1.3944(11) . ?
C40 C45 1.3954(11) . ?
C40 C2 1.5415(10) . ?
C45 C44 1.3776(11) . ?
C42 C43 1.3810(11) . ?
C50 C55 1.3995(11) . ?
C50 C51 1.3957(11) . ?
C50 C2 1.5502(11) . ?
C55 C54 1.3841(11) . ?
C54 C53 1.3844(12) . ?
C51 C52 1.3909(11) . ?
C23 C24 1.3860(12) . ?
C23 C22 1.3824(12) . ?
C23 Cl1a 2.259(10) 2_556 ?
C20 C21 1.3959(11) . ?
C20 C25 1.3994(11) . ?
C20 C1 1.5462(11) . ?
C61 C60 1.3904(11) . ?
C61 C62 1.3894(11) . ?
C60 C2 1.5366(11) . ?
C60 C65 1.3983(11) . ?
C44 C43 1.3860(12) . ?
C21 C22 1.3874(11) . ?
C24 C25 1.3875(11) . ?
C53 C52 1.3838(12) . ?
C11 C10 1.3925(11) . ?
C11 C12 1.3932(12) . ?
C30 C1 1.5369(11) . ?
C30 C35 1.4022(12) . ?
C30 C31 1.3925(12) . ?
C10 C1 1.5429(11) . ?
C10 C15 1.3996(11) . ?
C65 C64 1.3807(11) . ?
C64 C63 1.3871(12) . ?
C63 C62 1.3817(12) . ?
C15 C14 1.3828(12) . ?
C34 C35 1.3806(12) . ?
C34 C33 1.3876(13) . ?
C31 C32 1.3923(12) . ?
C13 C14 1.3862(13) . ?
C13 C12 1.3780(12) . ?
C33 C32 1.3791(13) . ?
Cl1a Si1a 2.028(2) . ?
Si1a H1a 1.453(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Si1 O2 C2 -133.29(5) . . . . ?
Cl1 Si1 O1 C1 -23.24(5) . . . . ?
Si1 O2 C2 C40 143.29(9) . . . . ?
Si1 O2 C2 C50 29.03(8) . . . . ?
Si1 O2 C2 C60 -94.94(8) . . . . ?
Si1 O1 C1 C20 -153.50(8) . . . . ?
Si1 O1 C1 C30 -32.57(7) . . . . ?
Si1 O1 C1 C10 92.71(8) . . . . ?
F41 C41 C40 C45 -177.84(8) . . . . ?
F41 C41 C40 C2 8.53(9) . . . . ?
F41 C41 C42 F42 -2.36(8) . . . . ?
F41 C41 C42 C43 179.89(7) . . . . ?
F45 C45 C40 C41 176.73(7) . . . . ?
F45 C45 C40 C2 -9.23(9) . . . . ?
F45 C45 C44 F44 2.65(8) . . . . ?
F45 C45 C44 C43 -179.03(7) . . . . ?
F55 C55 C50 C51 -177.78(7) . . . . ?
F55 C55 C50 C2 -5.45(8) . . . . ?
F55 C55 C54 F54 -0.57(8) . . . . ?
F55 C55 C54 C53 177.84(7) . . . . ?
F65 C65 C60 C61 179.87(7) . . . . ?
F65 C65 C60 C2 8.82(8) . . . . ?
F65 C65 C64 F64 -0.40(8) . . . . ?
F65 C65 C64 C63 179.68(7) . . . . ?
F11 C11 C10 C1 -4.25(10) . . . . ?
F11 C11 C10 C15 179.16(8) . . . . ?
F11 C11 C12 F12 0.05(8) . . . . ?
F11 C11 C12 C13 179.46(7) . . . . ?
F42 C42 C41 C40 176.78(7) . . . . ?
F42 C42 C43 F43 -0.36(9) . . . . ?
F42 C42 C43 C44 -179.18(8) . . . . ?
F35 C35 C30 C1 -8.17(9) . . . . ?
F35 C35 C30 C31 179.53(7) . . . . ?
F35 C35 C34 F34 0.84(8) . . . . ?
F35 C35 C34 C33 -179.83(7) . . . . ?
F61 C61 C60 C2 -7.70(10) . . . . ?
F61 C61 C60 C65 -177.92(8) . . . . ?
F61 C61 C62 F62 -0.46(8) . . . . ?
F61 C61 C62 C63 177.61(7) . . . . ?
F64 C64 C65 C60 179.21(7) . . . . ?
F64 C64 C63 F63 -0.97(9) . . . . ?
F64 C64 C63 C62 -179.63(7) . . . . ?
F21 C21 C20 C25 -177.90(8) . . . . ?
F21 C21 C20 C1 1.24(10) . . . . ?
F21 C21 C22 F22 -0.34(8) . . . . ?
F21 C21 C22 C23 -178.08(7) . . . . ?
F25 C25 C20 C21 174.63(8) . . . . ?
F25 C25 C20 C1 -4.57(9) . . . . ?
F25 C25 C24 F24 2.89(8) . . . . ?
F25 C25 C24 C23 -177.22(7) . . . . ?
F51 C51 C50 C55 177.50(7) . . . . ?
F51 C51 C50 C2 5.87(9) . . . . ?
F51 C51 C52 F52 0.53(8) . . . . ?
F51 C51 C52 C53 -178.02(7) . . . . ?
F24 C24 C23 F23 1.94(9) . . . . ?
F24 C24 C23 C22 -177.76(7) . . . . ?
F24 C24 C23 Cl1a -68.4(5) . . . 2_556 ?
F24 C24 C25 C20 -177.96(7) . . . . ?
F22 C22 C23 F23 -1.24(9) . . . . ?
F22 C22 C23 C24 178.46(7) . . . . ?
F22 C22 C23 Cl1a 77.0(4) . . . 2_556 ?
F22 C22 C21 C20 178.83(7) . . . . ?
F43 C43 C42 C41 177.36(7) . . . . ?
F43 C43 C44 F44 1.07(9) . . . . ?
F43 C43 C44 C45 -177.24(8) . . . . ?
F23 C23 C24 C25 -177.96(7) . . . . ?
F23 C23 C22 C21 176.49(7) . . . . ?
F44 C44 C45 C40 -177.63(7) . . . . ?
F44 C44 C43 C42 179.91(8) . . . . ?
F54 C54 C55 C50 -179.23(7) . . . . ?
F54 C54 C53 F53 -0.32(9) . . . . ?
F54 C54 C53 C52 178.77(8) . . . . ?
F31 C31 C30 C1 6.87(10) . . . . ?
F31 C31 C30 C35 178.50(8) . . . . ?
F31 C31 C32 F32 0.79(8) . . . . ?
F31 C31 C32 C33 -178.78(7) . . . . ?
F52 C52 C51 C50 178.57(7) . . . . ?
F52 C52 C53 F53 0.56(9) . . . . ?
F52 C52 C53 C54 -178.52(8) . . . . ?
F15 C15 C10 C11 -176.44(8) . . . . ?
F15 C15 C10 C1 6.75(9) . . . . ?
F15 C15 C14 F14 -2.91(9) . . . . ?
F15 C15 C14 C13 176.18(7) . . . . ?
F63 C63 C64 C65 178.95(7) . . . . ?
F63 C63 C62 F62 -0.05(9) . . . . ?
F63 C63 C62 C61 -178.12(8) . . . . ?
F53 C53 C54 C55 -178.73(8) . . . . ?
F53 C53 C52 C51 179.11(8) . . . . ?
F62 C62 C61 C60 -179.07(7) . . . . ?
F62 C62 C63 C64 178.60(8) . . . . ?
F34 C34 C35 C30 -179.66(7) . . . . ?
F34 C34 C33 F33 -1.04(9) . . . . ?
F34 C34 C33 C32 179.50(8) . . . . ?
F14 C14 C15 C10 178.88(7) . . . . ?
F14 C14 C13 F13 -0.22(9) . . . . ?
F14 C14 C13 C12 179.72(8) . . . . ?
F12 C12 C11 C10 179.37(7) . . . . ?
F12 C12 C13 F13 0.29(10) . . . . ?
F12 C12 C13 C14 -179.64(8) . . . . ?
F33 C33 C34 C35 179.62(8) . . . . ?
F33 C33 C32 F32 1.25(9) . . . . ?
F33 C33 C32 C31 -179.18(8) . . . . ?
F32 C32 C31 C30 178.99(7) . . . . ?
F32 C32 C33 C34 -179.29(8) . . . . ?
O2 C2 C40 C41 0.47(8) . . . . ?
O2 C2 C40 C45 -172.97(6) . . . . ?
O2 C2 C50 C55 51.59(7) . . . . ?
O2 C2 C50 C51 -136.96(6) . . . . ?
O2 C2 C60 C61 -107.84(6) . . . . ?
O2 C2 C60 C65 62.21(7) . . . . ?
O2 Si1a O1 C1 93.09(6) . . . . ?
O1 C1 C20 C21 135.76(6) . . . . ?
O1 C1 C20 C25 -45.13(7) . . . . ?
O1 C1 C30 C35 -59.25(7) . . . . ?
O1 C1 C30 C31 112.18(7) . . . . ?
O1 C1 C10 C11 -9.81(8) . . . . ?
O1 C1 C10 C15 166.66(6) . . . . ?
F13 C13 C14 C15 -179.31(8) . . . . ?
F13 C13 C12 C11 -179.12(8) . . . . ?
C41 C40 C45 C44 -2.98(9) . . . . ?
C41 C40 C2 C50 119.01(8) . . . . ?
C41 C40 C2 C60 -115.15(8) . . . . ?
C41 C42 C43 C44 -1.47(9) . . . . ?
C40 C45 C44 C43 0.69(10) . . . . ?
C40 C2 C50 C55 -64.42(7) . . . . ?
C40 C2 C50 C51 107.03(7) . . . . ?
C40 C2 C60 C61 9.51(8) . . . . ?
C40 C2 C60 C65 179.57(6) . . . . ?
C45 C44 C43 C42 1.60(10) . . . . ?
C50 C55 C54 C53 -0.82(9) . . . . ?
C50 C51 C52 C53 0.02(10) . . . . ?
C50 C2 C60 C61 130.17(7) . . . . ?
C50 C2 C60 C65 -59.77(7) . . . . ?
C55 C54 C53 C52 0.35(9) . . . . ?
C54 C53 C52 C51 0.03(10) . . . . ?
C23 C24 C25 C20 1.94(10) . . . . ?
C23 C22 C21 C20 1.09(10) . . . . ?
C20 C1 C30 C35 56.00(8) . . . . ?
C20 C1 C30 C31 -132.57(7) . . . . ?
C20 C1 C10 C11 -122.83(7) . . . . ?
C20 C1 C10 C15 53.64(7) . . . . ?
C61 C60 C65 C64 0.27(9) . . . . ?
C61 C62 C63 C64 0.52(10) . . . . ?
C60 C65 C64 C63 -0.71(9) . . . . ?
C11 C10 C1 C30 111.15(8) . . . . ?
C11 C10 C15 C14 1.73(9) . . . . ?
C11 C12 C13 C14 0.94(10) . . . . ?
C30 C1 C10 C15 -72.38(8) . . . . ?
C30 C35 C34 C33 -0.33(10) . . . . ?
C30 C31 C32 C33 -0.58(10) . . . . ?
C10 C15 C14 C13 -2.03(10) . . . . ?
C65 C64 C63 C62 0.29(9) . . . . ?
C15 C14 C13 C12 0.62(10) . . . . ?
C34 C33 C32 C31 0.27(10) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl1 Si1 1 1
Cl1 O2 1 3
Cl1 O1 1 2
Cl1 H1 1 4
Si1 H1 1 5
O2 H1 1 6
O2 H1a 1 6
O1 H1 1 7
O1 H1a 1 7
Cl1a O2 1 3
Cl1a O1 1 2
Cl1a Si1a 1 1
Cl1a H1a 1 4
Si1a H1a 1 5
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0010 2.0289 0.0009 0.0009
2 0.0400 3.0088 0.0152 0.0152
3 0.0400 2.9575 0.0385 0.0385
4 0.0400 2.8649 0.0037 0.0037
5 0.0010 1.4526 0.0000 0.0000
6 0.0400 2.5437 0.0059 0.0059
7 0.0400 2.4885 0.0195 0.0195
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Si1 Si1a 0.0010
