#------------------------------------------------------------------------------
#$Date: 2021-12-04 01:56:54 +0200 (Sat, 04 Dec 2021) $
#$Revision: 271069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709005.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_7709005
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         'C50 H22 F36 O7 Si2, C4 H10 O'
_chemical_formula_sum            'C54 H32 F36 O8 Si2'
_chemical_formula_weight         1548.97
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-29
_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                90
_cell_angle_beta                 106.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8065(7)
_cell_length_b                   25.8702(10)
_cell_length_c                   18.0791(8)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.20
_cell_volume                     6189.5(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_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_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_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.084
_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_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0597
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11621
_reflns_number_total             15340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03389a2.cif
_cod_data_source_block           feigef201110_0m
_cod_database_code               7709005
_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 1.2 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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . .
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
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_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_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) . . . . ?
