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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/77/7017700.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_7017700
loop_
_publ_author_name
'Taylor, Peter G.'
'Bassindale, Alan R.'
'El Aziz, Youssef'
'Pourny, Manuel'
'Stevenson, Richard'
'Hursthouse, Michael B.'
'Coles, Simon J.'
_publ_section_title
;
 Further studies of fluoride ion entrapment in octasilsesquioxane cages;
 X-ray crystal structure studies and factors that affect their formation.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2048
_journal_page_last               2059
_journal_paper_doi               10.1039/c1dt11340b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C40 H68 F25 N O12 Si8'
_chemical_formula_sum            'C40 H68 F25 N O12 Si8'
_chemical_formula_weight         1454.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.1750(10)
_cell_angle_beta                 108.8610(10)
_cell_angle_gamma                114.5910(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5495(4)
_cell_length_b                   15.8583(4)
_cell_length_c                   16.7260(4)
_cell_measurement_reflns_used    14446
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3238.86(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0969
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64160
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         14825
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0801P)²+5.9859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                9607
_reflns_number_total             14825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11340b.txt
_cod_data_source_block           compound17
_cod_original_cell_volume        3238.86(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017700
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.70171(9) 0.57695(7) 0.12075(7) 0.0191(2) Uani 1 1 d .
Si2 Si 0.49986(9) 0.41912(7) 0.13434(7) 0.0190(2) Uani 1 1 d .
Si3 Si 0.42916(9) 0.31473(7) -0.05109(7) 0.0188(2) Uani 1 1 d .
Si4 Si 0.63051(9) 0.47260(8) -0.06529(7) 0.0196(2) Uani 1 1 d .
F1 F 0.5000 0.5000 0.0000 0.0236(7) Uani 1 2 d S
O1 O 0.6255(2) 0.49740(19) 0.16035(17) 0.0217(6) Uani 1 1 d .
N1 N 0.0047(3) 0.2774(2) 0.2554(2) 0.0253(8) Uani 1 1 d .
O2 O 0.4574(2) 0.33394(18) 0.05234(17) 0.0215(6) Uani 1 1 d .
F2 F 0.5000 0.0000 -0.5000 0.0245(7) Uani 1 2 d S
O3 O 0.5371(2) 0.36627(18) -0.07432(17) 0.0204(6) Uani 1 1 d .
O4 O 0.7074(2) 0.52832(18) 0.03492(17) 0.0200(6) Uani 1 1 d .
Si5 Si 0.28860(9) -0.05027(8) -0.57322(7) 0.0198(2) Uani 1 1 d .
Si6 Si 0.46686(9) 0.14760(8) -0.46574(7) 0.0197(2) Uani 1 1 d .
Si7 Si 0.56733(9) 0.05681(8) -0.32951(7) 0.0197(2) Uani 1 1 d .
Si8 Si 0.38960(9) -0.14071(7) -0.43702(7) 0.0189(2) Uani 1 1 d .
O5 O 0.6697(2) 0.66306(18) 0.10557(17) 0.0202(6) Uani 1 1 d .
O6 O 0.4163(2) 0.46456(19) 0.12301(17) 0.0222(6) Uani 1 1 d .
O7 O 0.3469(2) 0.06141(19) -0.52566(18) 0.0225(6) Uani 1 1 d .
O8 O 0.5188(2) 0.12628(19) -0.37211(17) 0.0229(6) Uani 1 1 d .
O9 O 0.4740(2) -0.05327(19) -0.35384(17) 0.0208(6) Uani 1 1 d .
O10 O 0.2979(2) -0.11905(19) -0.50542(17) 0.0213(6) Uani 1 1 d .
O11 O 0.5500(2) 0.18064(19) -0.51602(18) 0.0218(6) Uani 1 1 d .
C11 C 0.8422(3) 0.6322(3) 0.2048(3) 0.0228(8) Uani 1 1 d .
H11A H 0.8905 0.6845 0.1854 0.027 Uiso 1 1 calc R
H11B H 0.8414 0.6604 0.2588 0.027 Uiso 1 1 calc R
O12 O 0.6738(2) 0.06733(19) -0.34821(17) 0.0211(6) Uani 1 1 d .
C12 C 0.8902(3) 0.5628(3) 0.2249(3) 0.0243(9) Uani 1 1 d .
H12A H 0.8382 0.5071 0.2384 0.029 Uiso 1 1 calc R
H12B H 0.8985 0.5398 0.1727 0.029 Uiso 1 1 calc R
C13 C 0.9974(4) 0.6051(3) 0.2982(3) 0.0299(10) Uani 1 1 d .
F14 F 0.9916(2) 0.6324(2) 0.37362(17) 0.0426(7) Uani 1 1 d .
F15 F 1.0412(2) 0.54432(19) 0.31346(19) 0.0421(7) Uani 1 1 d .
F16 F 1.0732(2) 0.68258(19) 0.2870(2) 0.0415(7) Uani 1 1 d .
C21 C 0.4912(3) 0.3579(3) 0.2249(3) 0.0224(8) Uani 1 1 d .
H21A H 0.5377 0.3254 0.2340 0.027 Uiso 1 1 calc R
H21B H 0.5183 0.4051 0.2788 0.027 Uiso 1 1 calc R
C22 C 0.3722(3) 0.2851(3) 0.2038(3) 0.0276(9) Uani 1 1 d .
H22A H 0.3281 0.3194 0.1996 0.033 Uiso 1 1 calc R
H22B H 0.3438 0.2432 0.1463 0.033 Uiso 1 1 calc R
C23 C 0.3560(4) 0.2245(3) 0.2681(3) 0.0327(10) Uani 1 1 d .
F24 F 0.2497(2) 0.1673(2) 0.2500(2) 0.0580(9) Uani 1 1 d .
F25 F 0.3961(3) 0.2754(2) 0.34887(19) 0.0531(8) Uani 1 1 d .
F26 F 0.4041(2) 0.16811(19) 0.2728(2) 0.0442(7) Uani 1 1 d .
C31 C 0.3779(3) 0.1848(3) -0.0847(3) 0.0236(9) Uani 1 1 d .
H31A H 0.4345 0.1677 -0.0501 0.028 Uiso 1 1 calc R
H31B H 0.3123 0.1512 -0.0710 0.028 Uiso 1 1 calc R
C32 C 0.3487(4) 0.1494(3) -0.1805(3) 0.0284(9) Uani 1 1 d .
H32A H 0.2934 0.1676 -0.2154 0.034 Uiso 1 1 calc R
H32B H 0.4148 0.1813 -0.1940 0.034 Uiso 1 1 calc R
C33 C 0.3054(4) 0.0451(3) -0.2057(3) 0.0337(10) Uani 1 1 d .
F34 F 0.2789(3) 0.0145(2) -0.2903(2) 0.0682(10) Uani 1 1 d .
F35 F 0.3758(2) 0.01419(19) -0.1629(2) 0.0479(8) Uani 1 1 d .
F36 F 0.2140(2) -0.00367(18) -0.1904(2) 0.0442(7) Uani 1 1 d .
C41 C 0.7218(3) 0.4576(3) -0.1146(3) 0.0251(9) Uani 1 1 d .
H41A H 0.6762 0.4176 -0.1738 0.030 Uiso 1 1 calc R
H41B H 0.7709 0.5208 -0.1200 0.030 Uiso 1 1 calc R
C42 C 0.7924(4) 0.4131(4) -0.0657(3) 0.0366(11) Uani 1 1 d .
H42A H 0.8396 0.4530 -0.0065 0.044 Uiso 1 1 calc R
H42B H 0.7444 0.3495 -0.0602 0.044 Uiso 1 1 calc R
C43 C 0.8627(5) 0.4036(4) -0.1103(4) 0.0499(14) Uani 1 1 d .
F44 F 0.9261(4) 0.3659(3) -0.0661(3) 0.0942(15) Uani 1 1 d .
F45 F 0.8052(3) 0.3492(3) -0.1899(3) 0.0771(12) Uani 1 1 d .
F46 F 0.9323(3) 0.4877(2) -0.1185(3) 0.0607(9) Uani 1 1 d .
C51 C 0.1413(3) -0.0814(3) -0.6254(3) 0.0238(8) Uani 1 1 d .
H51A H 0.0974 -0.1514 -0.6436 0.029 Uiso 1 1 calc R
H51B H 0.1184 -0.0584 -0.5828 0.029 Uiso 1 1 calc R
C52 C 0.1188(4) -0.0380(4) -0.7038(4) 0.0488(15) Uani 1 1 d .
H52A H 0.1744 0.0295 -0.6880 0.059 Uiso 1 1 calc R
H52B H 0.1280 -0.0709 -0.7505 0.059 Uiso 1 1 calc R
C53 C 0.0085(4) -0.0429(4) -0.7383(4) 0.0406(12) Uani 1 1 d .
F54 F -0.0080(4) 0.0039(3) -0.6801(3) 0.0969(16) Uani 1 1 d .
F55 F -0.0089(3) -0.0049(3) -0.8077(3) 0.0876(14) Uani 1 1 d .
F56 F -0.0725(2) -0.1295(2) -0.7620(2) 0.0574(9) Uani 1 1 d .
C61 C 0.4457(3) 0.2521(3) -0.4397(3) 0.0235(8) Uani 1 1 d .
H61A H 0.5177 0.3074 -0.4065 0.028 Uiso 1 1 calc R
H61B H 0.4118 0.2680 -0.4944 0.028 Uiso 1 1 calc R
C62 C 0.3731(4) 0.2350(3) -0.3871(3) 0.0295(10) Uani 1 1 d .
H62A H 0.2982 0.1856 -0.4235 0.035 Uiso 1 1 calc R
H62B H 0.4015 0.2105 -0.3366 0.035 Uiso 1 1 calc R
C63 C 0.3678(4) 0.3220(3) -0.3557(3) 0.0355(11) Uani 1 1 d .
F64 F 0.4660(3) 0.3923(2) -0.3041(2) 0.0672(10) Uani 1 1 d .
F65 F 0.3034(3) 0.3044(2) -0.3101(2) 0.0541(9) Uani 1 1 d .
F66 F 0.3276(3) 0.3582(2) -0.4198(2) 0.0494(8) Uani 1 1 d .
C71 C 0.6154(4) 0.0994(3) -0.2110(3) 0.0258(9) Uani 1 1 d .
H71A H 0.6715 0.1668 -0.1946 0.031 Uiso 1 1 calc R
H71B H 0.5531 0.0968 -0.1973 0.031 Uiso 1 1 calc R
C72 C 0.6638(4) 0.0433(3) -0.1560(3) 0.0338(10) Uani 1 1 d .
H72A H 0.6084 -0.0244 -0.1728 0.041 Uiso 1 1 calc R
H72B H 0.7273 0.0471 -0.1684 0.041 Uiso 1 1 calc R
C73 C 0.6997(4) 0.0782(4) -0.0608(3) 0.0431(12) Uani 1 1 d .
F74 F 0.7446(3) 0.0293(3) -0.0131(2) 0.0755(11) Uani 1 1 d .
F75 F 0.7755(3) 0.1693(3) -0.0316(2) 0.0654(10) Uani 1 1 d .
F76 F 0.6175(3) 0.0708(3) -0.0382(2) 0.0700(11) Uani 1 1 d .
C81 C 0.3146(3) -0.2415(3) -0.3940(3) 0.0234(8) Uani 1 1 d .
H81A H 0.3680 -0.2544 -0.3492 0.028 Uiso 1 1 calc R
H81B H 0.2730 -0.2234 -0.3661 0.028 Uiso 1 1 calc R
C82 C 0.2359(4) -0.3318(3) -0.4642(3) 0.0325(10) Uani 1 1 d .
H82A H 0.1747 -0.3223 -0.5026 0.039 Uiso 1 1 calc R
H82B H 0.2746 -0.3422 -0.4997 0.039 Uiso 1 1 calc R
C83 C 0.1898(4) -0.4191(3) -0.4308(3) 0.0296(10) Uani 1 1 d .
F84 F 0.1339(2) -0.4116(2) -0.3821(2) 0.0508(8) Uani 1 1 d .
F85 F 0.1193(3) -0.49726(19) -0.49411(19) 0.0495(8) Uani 1 1 d .
F86 F 0.2651(2) -0.44024(19) -0.3799(2) 0.0500(8) Uani 1 1 d .
C101 C -0.0107(4) 0.2172(3) 0.3228(3) 0.0289(7) Uani 1 1 d U
H10A H -0.0774 0.1559 0.2937 0.035 Uiso 1 1 calc R
H10B H 0.0520 0.2030 0.3438 0.035 Uiso 1 1 calc R
C102 C -0.0207(4) 0.2605(3) 0.4006(3) 0.0310(7) Uani 1 1 d U
H10C H -0.0811 0.2778 0.3811 0.037 Uiso 1 1 calc R
H10D H 0.0479 0.3191 0.4338 0.037 Uiso 1 1 calc R
C103 C -0.0430(4) 0.1893(3) 0.4584(3) 0.0321(7) Uani 1 1 d U
H10E H -0.0631 0.2134 0.5027 0.039 Uiso 1 1 calc R
H10F H -0.1063 0.1283 0.4227 0.039 Uiso 1 1 calc R
C105 C 0.1076(4) 0.3714(4) 0.2962(4) 0.0472(10) Uani 1 1 d U
H10G H 0.0992 0.4065 0.3420 0.057 Uiso 1 1 calc R
H10H H 0.1137 0.4093 0.2514 0.057 Uiso 1 1 calc R
C106 C 0.2137(4) 0.3649(4) 0.3358(4) 0.0529(9) Uani 1 1 d U
H10I H 0.2254 0.3323 0.2906 0.063 Uiso 1 1 calc R
H10J H 0.2097 0.3276 0.3812 0.063 Uiso 1 1 calc R
C107 C 0.3108(4) 0.4677(4) 0.3760(5) 0.0621(10) Uani 1 1 d U
H10K H 0.3207 0.4990 0.3277 0.075 Uiso 1 1 calc R
H10L H 0.2883 0.5034 0.4095 0.075 Uiso 1 1 calc R
C108 C 0.4162(5) 0.4785(5) 0.4318(5) 0.0816(15) Uani 1 1 d U
H10M H 0.4072 0.4411 0.4760 0.122 Uiso 1 1 calc R
H10N H 0.4649 0.5457 0.4600 0.122 Uiso 1 1 calc R
H10O H 0.4478 0.4560 0.3972 0.122 Uiso 1 1 calc R
C109 C 0.0096(4) 0.2175(3) 0.1841(3) 0.0338(8) Uani 1 1 d U
H10P H -0.0630 0.1615 0.1555 0.041 Uiso 1 1 calc R
H10Q H 0.0625 0.1936 0.2117 0.041 Uiso 1 1 calc R
C110 C 0.0415(4) 0.2659(3) 0.1143(3) 0.0366(7) Uani 1 1 d U
H11C H -0.0136 0.2858 0.0823 0.044 Uiso 1 1 calc R
H11D H 0.1131 0.3234 0.1414 0.044 Uiso 1 1 calc R
C111 C 0.0484(4) 0.1973(4) 0.0523(3) 0.0385(8) Uani 1 1 d U
H11E H -0.0243 0.1412 0.0243 0.046 Uiso 1 1 calc R
H11F H 0.1005 0.1751 0.0856 0.046 Uiso 1 1 calc R
C112 C 0.0850(5) 0.2416(4) -0.0174(3) 0.0477(10) Uani 1 1 d U
H11G H 0.0343 0.2646 -0.0502 0.071 Uiso 1 1 calc R
H11H H 0.0855 0.1938 -0.0568 0.071 Uiso 1 1 calc R
H11I H 0.1587 0.2950 0.0098 0.071 Uiso 1 1 calc R
C113 C -0.0894(3) 0.3028(3) 0.2199(3) 0.0281(7) Uani 1 1 d U
H11J H -0.0811 0.3509 0.2656 0.034 Uiso 1 1 calc R
H11K H -0.0816 0.3330 0.1707 0.034 Uiso 1 1 calc R
C114 C -0.2049(3) 0.2214(3) 0.1895(3) 0.0284(6) Uani 1 1 d U
H11L H -0.2152 0.1904 0.2379 0.034 Uiso 1 1 calc R
H11M H -0.2164 0.1733 0.1421 0.034 Uiso 1 1 calc R
C115 C -0.2880(3) 0.2592(3) 0.1575(3) 0.0301(7) Uani 1 1 d U
H11N H -0.2705 0.3125 0.2029 0.036 Uiso 1 1 calc R
H11O H -0.2822 0.2842 0.1055 0.036 Uiso 1 1 calc R
C116 C -0.4044(4) 0.1834(3) 0.1354(3) 0.0329(9) Uani 1 1 d U
H11P H -0.4226 0.1309 0.0897 0.049 Uiso 1 1 calc R
H11Q H -0.4547 0.2107 0.1151 0.049 Uiso 1 1 calc R
H11R H -0.4110 0.1594 0.1871 0.049 Uiso 1 1 calc R
C104 C 0.0536(5) 0.1713(6) 0.5039(4) 0.0662(19) Uani 1 1 d .
H10R H 0.0728 0.1457 0.4605 0.099 Uiso 1 1 calc R
H10S H 0.0341 0.1254 0.5399 0.099 Uiso 1 1 calc R
H10T H 0.1162 0.2311 0.5405 0.099 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
O5 Si1 O1 113.30(14) . .
O5 Si1 O4 112.97(14) . .
O1 Si1 O4 111.71(14) . .
O5 Si1 C11 105.79(16) . .
O1 Si1 C11 105.92(17) . .
O4 Si1 C11 106.46(16) . .
O1 Si2 O6 113.68(15) . .
O1 Si2 O2 113.13(15) . .
O6 Si2 O2 112.25(15) . .
O1 Si2 C21 108.10(17) . .
O6 Si2 C21 104.85(16) . .
O2 Si2 C21 103.88(17) . .
O2 Si3 O5 113.07(14) . 2_665
O2 Si3 O3 112.61(15) . .
O5 Si3 O3 112.88(14) 2_665 .
O2 Si3 C31 104.66(16) . .
O5 Si3 C31 106.20(17) 2_665 .
O3 Si3 C31 106.62(16) . .
O6 Si4 O4 113.21(14) 2_665 .
O6 Si4 O3 113.70(15) 2_665 .
O4 Si4 O3 112.79(14) . .
O6 Si4 C41 103.42(17) 2_665 .
O4 Si4 C41 106.19(17) . .
O3 Si4 C41 106.52(17) . .
Si2 O1 Si1 140.11(18) . .
C105 N1 C109 112.4(4) . .
C105 N1 C101 110.4(4) . .
C109 N1 C101 105.7(3) . .
C105 N1 C113 105.8(3) . .
C109 N1 C113 111.2(3) . .
C101 N1 C113 111.3(3) . .
Si3 O2 Si2 140.99(18) . .
Si3 O3 Si4 139.57(17) . .
Si4 O4 Si1 140.52(17) . .
O7 Si5 O12 112.36(15) . 2_654
O7 Si5 O10 113.07(15) . .
O12 Si5 O10 113.66(14) 2_654 .
O7 Si5 C51 104.06(16) . .
O12 Si5 C51 105.82(17) 2_654 .
O10 Si5 C51 106.96(16) . .
O11 Si6 O8 113.32(15) . .
O11 Si6 O7 113.04(15) . .
O8 Si6 O7 112.52(15) . .
O11 Si6 C61 105.89(16) . .
O8 Si6 C61 104.59(16) . .
O7 Si6 C61 106.62(17) . .
O8 Si7 O12 113.23(15) . .
O8 Si7 O9 112.60(15) . .
O12 Si7 O9 112.47(14) . .
O8 Si7 C71 104.73(17) . .
O12 Si7 C71 106.15(17) . .
O9 Si7 C71 106.91(17) . .
O9 Si8 O10 113.29(14) . .
O9 Si8 O11 113.46(15) . 2_654
O10 Si8 O11 112.42(15) . 2_654
O9 Si8 C81 106.11(16) . .
O10 Si8 C81 106.45(17) . .
O11 Si8 C81 104.21(16) 2_654 .
Si3 O5 Si1 142.36(18) 2_665 .
Si2 O6 Si4 141.71(18) . 2_665
Si5 O7 Si6 140.66(18) . .
Si7 O8 Si6 140.88(18) . .
Si8 O9 Si7 140.62(18) . .
Si8 O10 Si5 139.95(18) . .
Si6 O11 Si8 141.38(18) . 2_654
C12 C11 Si1 113.8(3) . .
C12 C11 H11A 108.8 . .
Si1 C11 H11A 108.8 . .
C12 C11 H11B 108.8 . .
Si1 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
Si7 O12 Si5 141.70(18) . 2_654
C13 C12 C11 113.4(3) . .
C13 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
C13 C12 H12B 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
F16 C13 F14 105.7(4) . .
F16 C13 F15 105.8(3) . .
F14 C13 F15 105.5(3) . .
F16 C13 C12 113.6(4) . .
F14 C13 C12 112.6(4) . .
F15 C13 C12 113.0(4) . .
C22 C21 Si2 109.7(3) . .
C22 C21 H21A 109.7 . .
Si2 C21 H21A 109.7 . .
C22 C21 H21B 109.7 . .
Si2 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C23 C22 C21 114.8(4) . .
C23 C22 H22A 108.6 . .
C21 C22 H22A 108.6 . .
C23 C22 H22B 108.6 . .
C21 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
F26 C23 F25 105.7(4) . .
F26 C23 F24 106.5(4) . .
F25 C23 F24 105.8(4) . .
F26 C23 C22 113.3(4) . .
F25 C23 C22 112.8(4) . .
F24 C23 C22 112.1(4) . .
C32 C31 Si3 114.5(3) . .
C32 C31 H31A 108.6 . .
Si3 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
Si3 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C33 C32 C31 113.2(4) . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
F35 C33 F34 106.3(4) . .
F35 C33 F36 105.4(4) . .
F34 C33 F36 106.0(4) . .
F35 C33 C32 113.1(4) . .
F34 C33 C32 112.8(4) . .
F36 C33 C32 112.6(4) . .
C42 C41 Si4 116.1(3) . .
C42 C41 H41A 108.3 . .
Si4 C41 H41A 108.3 . .
C42 C41 H41B 108.3 . .
Si4 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C43 C42 C41 112.2(4) . .
C43 C42 H42A 109.2 . .
C41 C42 H42A 109.2 . .
C43 C42 H42B 109.2 . .
C41 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
F45 C43 F46 106.1(5) . .
F45 C43 F44 107.2(5) . .
F46 C43 F44 105.5(5) . .
F45 C43 C42 112.9(5) . .
F46 C43 C42 112.7(4) . .
F44 C43 C42 111.9(5) . .
C52 C51 Si5 111.8(3) . .
C52 C51 H51A 109.3 . .
Si5 C51 H51A 109.3 . .
C52 C51 H51B 109.3 . .
Si5 C51 H51B 109.3 . .
H51A C51 H51B 107.9 . .
C53 C52 C51 114.9(4) . .
C53 C52 H52A 108.5 . .
C51 C52 H52A 108.5 . .
C53 C52 H52B 108.5 . .
C51 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
F56 C53 F54 105.3(5) . .
F56 C53 F55 105.5(4) . .
F54 C53 F55 105.5(4) . .
F56 C53 C52 114.3(4) . .
F54 C53 C52 112.0(5) . .
F55 C53 C52 113.4(4) . .
C62 C61 Si6 113.0(3) . .
C62 C61 H61A 109.0 . .
Si6 C61 H61A 109.0 . .
C62 C61 H61B 109.0 . .
Si6 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C63 C62 C61 113.4(4) . .
C63 C62 H62A 108.9 . .
C61 C62 H62A 108.9 . .
C63 C62 H62B 108.9 . .
C61 C62 H62B 108.9 . .
H62A C62 H62B 107.7 . .
F66 C63 F64 106.1(4) . .
F66 C63 F65 106.0(4) . .
F64 C63 F65 106.6(4) . .
F66 C63 C62 112.9(4) . .
F64 C63 C62 112.9(4) . .
F65 C63 C62 111.8(4) . .
C72 C71 Si7 114.7(3) . .
C72 C71 H71A 108.6 . .
Si7 C71 H71A 108.6 . .
C72 C71 H71B 108.6 . .
Si7 C71 H71B 108.6 . .
H71A C71 H71B 107.6 . .
C73 C72 C71 113.4(4) . .
C73 C72 H72A 108.9 . .
C71 C72 H72A 108.9 . .
C73 C72 H72B 108.9 . .
C71 C72 H72B 108.9 . .
H72A C72 H72B 107.7 . .
F76 C73 F75 106.4(4) . .
F76 C73 F74 106.0(4) . .
F75 C73 F74 105.3(4) . .
F76 C73 C72 112.6(4) . .
F75 C73 C72 113.4(4) . .
F74 C73 C72 112.6(4) . .
C82 C81 Si8 112.6(3) . .
C82 C81 H81A 109.1 . .
Si8 C81 H81A 109.1 . .
C82 C81 H81B 109.1 . .
Si8 C81 H81B 109.1 . .
H81A C81 H81B 107.8 . .
C83 C82 C81 114.4(4) . .
C83 C82 H82A 108.7 . .
C81 C82 H82A 108.7 . .
C83 C82 H82B 108.7 . .
C81 C82 H82B 108.7 . .
H82A C82 H82B 107.6 . .
F86 C83 F85 106.0(3) . .
F86 C83 F84 104.8(4) . .
F85 C83 F84 105.6(4) . .
F86 C83 C82 113.9(4) . .
F85 C83 C82 113.1(4) . .
F84 C83 C82 112.7(4) . .
C102 C101 N1 116.3(3) . .
C102 C101 H10A 108.2 . .
N1 C101 H10A 108.2 . .
C102 C101 H10B 108.2 . .
N1 C101 H10B 108.2 . .
H10A C101 H10B 107.4 . .
C101 C102 C103 109.8(4) . .
C101 C102 H10C 109.7 . .
C103 C102 H10C 109.7 . .
C101 C102 H10D 109.7 . .
C103 C102 H10D 109.7 . .
H10C C102 H10D 108.2 . .
C104 C103 C102 113.5(4) . .
C104 C103 H10E 108.9 . .
C102 C103 H10E 108.9 . .
C104 C103 H10F 108.9 . .
C102 C103 H10F 108.9 . .
H10E C103 H10F 107.7 . .
N1 C105 C106 115.8(4) . .
N1 C105 H10G 108.3 . .
C106 C105 H10G 108.3 . .
N1 C105 H10H 108.3 . .
C106 C105 H10H 108.3 . .
H10G C105 H10H 107.4 . .
C105 C106 C107 109.0(5) . .
C105 C106 H10I 109.9 . .
C107 C106 H10I 109.9 . .
C105 C106 H10J 109.9 . .
C107 C106 H10J 109.9 . .
H10I C106 H10J 108.3 . .
C108 C107 C106 118.5(5) . .
C108 C107 H10K 107.7 . .
C106 C107 H10K 107.7 . .
C108 C107 H10L 107.7 . .
C106 C107 H10L 107.7 . .
H10K C107 H10L 107.1 . .
C107 C108 H10M 109.5 . .
C107 C108 H10N 109.5 . .
H10M C108 H10N 109.5 . .
C107 C108 H10O 109.5 . .
H10M C108 H10O 109.5 . .
H10N C108 H10O 109.5 . .
N1 C109 C110 117.0(4) . .
N1 C109 H10P 108.1 . .
C110 C109 H10P 108.1 . .
N1 C109 H10Q 108.1 . .
C110 C109 H10Q 108.1 . .
H10P C109 H10Q 107.3 . .
C111 C110 C109 109.4(4) . .
C111 C110 H11C 109.8 . .
C109 C110 H11C 109.8 . .
C111 C110 H11D 109.8 . .
C109 C110 H11D 109.8 . .
H11C C110 H11D 108.3 . .
C110 C111 C112 112.8(4) . .
C110 C111 H11E 109.0 . .
C112 C111 H11E 109.0 . .
C110 C111 H11F 109.0 . .
C112 C111 H11F 109.0 . .
H11E C111 H11F 107.8 . .
C111 C112 H11G 109.5 . .
C111 C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C111 C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C114 C113 N1 116.8(3) . .
C114 C113 H11J 108.1 . .
N1 C113 H11J 108.1 . .
C114 C113 H11K 108.1 . .
N1 C113 H11K 108.1 . .
H11J C113 H11K 107.3 . .
C113 C114 C115 109.9(3) . .
C113 C114 H11L 109.7 . .
C115 C114 H11L 109.7 . .
C113 C114 H11M 109.7 . .
C115 C114 H11M 109.7 . .
H11L C114 H11M 108.2 . .
C116 C115 C114 112.3(4) . .
C116 C115 H11N 109.1 . .
C114 C115 H11N 109.1 . .
C116 C115 H11O 109.1 . .
C114 C115 H11O 109.1 . .
H11N C115 H11O 107.9 . .
C115 C116 H11P 109.5 . .
C115 C116 H11Q 109.5 . .
H11P C116 H11Q 109.5 . .
C115 C116 H11R 109.5 . .
H11P C116 H11R 109.5 . .
H11Q C116 H11R 109.5 . .
C103 C104 H10R 109.5 . .
C103 C104 H10S 109.5 . .
H10R C104 H10S 109.5 . .
C103 C104 H10T 109.5 . .
H10R C104 H10T 109.5 . .
H10S C104 H10T 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O5 1.624(3) .
Si1 O1 1.632(3) .
Si1 O4 1.634(3) .
Si1 C11 1.854(4) .
Si2 O1 1.616(3) .
Si2 O6 1.621(3) .
Si2 O2 1.625(3) .
Si2 C21 1.853(4) .
Si3 O2 1.622(3) .
Si3 O5 1.622(3) 2_665
Si3 O3 1.626(3) .
Si3 C31 1.855(4) .
Si4 O6 1.624(3) 2_665
Si4 O4 1.625(3) .
Si4 O3 1.627(3) .
Si4 C41 1.858(4) .
N1 C105 1.515(6) .
N1 C109 1.522(5) .
N1 C101 1.529(5) .
N1 C113 1.533(5) .
Si5 O7 1.627(3) .
Si5 O12 1.627(3) 2_654
Si5 O10 1.629(3) .
Si5 C51 1.860(4) .
Si6 O11 1.619(3) .
Si6 O8 1.626(3) .
Si6 O7 1.628(3) .
Si6 C61 1.861(4) .
Si7 O8 1.621(3) .
Si7 O12 1.621(3) .
Si7 O9 1.628(3) .
Si7 C71 1.854(4) .
Si8 O9 1.622(3) .
Si8 O10 1.627(3) .
Si8 O11 1.627(3) 2_654
Si8 C81 1.857(4) .
O5 Si3 1.622(3) 2_665
O6 Si4 1.624(3) 2_665
O11 Si8 1.627(3) 2_654
C11 C12 1.530(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
O12 Si5 1.627(3) 2_654
C12 C13 1.479(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 F16 1.339(5) .
C13 F14 1.351(5) .
C13 F15 1.354(5) .
C21 C22 1.534(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.492(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 F26 1.337(5) .
C23 F25 1.339(6) .
C23 F24 1.344(5) .
C31 C32 1.524(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.481(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 F35 1.337(5) .
C33 F34 1.343(5) .
C33 F36 1.348(5) .
C41 C42 1.532(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.494(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 F45 1.329(7) .
C43 F46 1.345(6) .
C43 F44 1.349(6) .
C51 C52 1.520(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.486(6) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 F56 1.313(6) .
C53 F54 1.333(6) .
C53 F55 1.337(6) .
C61 C62 1.535(6) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.489(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 F66 1.328(5) .
C63 F64 1.341(6) .
C63 F65 1.344(5) .
C71 C72 1.527(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.495(6) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 F76 1.331(6) .
C73 F75 1.338(6) .
C73 F74 1.348(6) .
C81 C82 1.523(6) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.495(6) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 F86 1.331(5) .
C83 F85 1.343(5) .
C83 F84 1.356(5) .
C101 C102 1.513(6) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.528(6) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.518(7) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C105 C106 1.520(7) .
C105 H10G 0.9900 .
C105 H10H 0.9900 .
C106 C107 1.567(8) .
C106 H10I 0.9900 .
C106 H10J 0.9900 .
C107 C108 1.446(8) .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C108 H10M 0.9800 .
C108 H10N 0.9800 .
C108 H10O 0.9800 .
C109 C110 1.524(6) .
C109 H10P 0.9900 .
C109 H10Q 0.9900 .
C110 C111 1.517(6) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C111 C112 1.523(7) .
C111 H11E 0.9900 .
C111 H11F 0.9900 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 C114 1.522(6) .
C113 H11J 0.9900 .
C113 H11K 0.9900 .
C114 C115 1.526(6) .
C114 H11L 0.9900 .
C114 H11M 0.9900 .
C115 C116 1.517(6) .
C115 H11N 0.9900 .
C115 H11O 0.9900 .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C116 H11R 0.9800 .
C104 H10R 0.9800 .
C104 H10S 0.9800 .
C104 H10T 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157560
