# Copyright the Royal Society of Chemistry, 1998
data_global
# 1. SUBMISSION DETAILS
_publ_contact_autor
;
Russell E. Morris
School of Chemistry
University of St. Andrews
Purdie Building
St. Andrews KY16 9ST
U.K.
;
_publ_contact_author_phone '+44 1334 463818'
_publ_contact_author_fax '+44 1334 463808'
_publ_contact_author_email 'rem1'st-andrews.ac.uk'
_publ_requested_journal 'J. Chem. Soc. Dalton Trans'
_publ_requested_coeditor_name ?
_publ_contact_letter
;
?
;
#==============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
Synthesis of highly functionalised dendrimers based on polyhedral
silsesquioxane cores
;
loop_
_publ_author_name
_publ_author_address
'Jaffres, Paul-Alain.'
;
School of Chemistry
University of St. Andrews
Purdie Building
St. Andrews KY16 9ST
U.K.
;
'Morris, Russell E.'
;
School of Chemistry
University of St. Andrews
Purdie Building
St. Andrews KY16 9ST
U.K.
;
#------------------------------------------------------------------------------
data_97-41_PAJ/REM_24-vinyl_ter
#------------------------------------------------------------------------------
_audit_creation_date 'Mon Feb 16 10:35:33 1998'
_audit_creation_method 'from TEXRAY.INF file'
_audit_update_record ?
#------------------------------------------------------------------------------
_computing_data_collection 'MSC/AFC Diffractometer Control'
_computing_cell_refinement 'MSC/AFC Diffractometer Control'
_computing_data_reduction 'teXsan'
_computing_structure_solution ?
_computing_structure_refinement 'CRYSTALS'
_computing_publication_material 'CRYSTALS'
#------------------------------------------------------------------------------
_cell_length_a 13.731(9)
_cell_length_b 13.869(8)
_cell_length_c 23.37(1)
_cell_angle_alpha 90
_cell_angle_beta 94.37(5)
_cell_angle_gamma 90
_cell_volume 4437(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 220
_cell_measurement_reflns_used 20
_cell_measurement_theta_min 6.5
_cell_measurement_theta_max 12.3
#------------------------------------------------------------------------------
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c '
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' -x,1/2+y,1/2-z'
' -x, -y, -z'
' +x,1/2-y,1/2+z'
#------------------------------------------------------------------------------
_exptl_crystal_description 'block'
_exptl_crystal_colour 'colourlessblock'
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.300
_exptl_crystal_size_min 0.150
_exptl_crystal_density_diffrn 1.152
_exptl_crystal_density_meas ?
_chemical_formula_weight 769.54
_chemical_formula_analytical ?
_chemical_formula_sum 'C32 H64 O6 Si8 '
_chemical_formula_moiety 'C32 H64 O6 Si8 '
_chemical_formula_structural ?
_chemical_compound_source ?
_exptl_crystal_F_000 1664.00
_exptl_absorpt_coefficient_mu 0.278
_exptl_absorpt_correction_type refdelf
_exptl_absorpt_process_details Walker&Stuart_DIFABS
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.520
#------------------------------------------------------------------------------
_diffrn_special_details none
_diffrn_ambient_temperature 453.2
_diffrn_radiation_wavelength 0.7107
_diffrn_radiation_type MoKalpha
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_detector ?
_diffrn_measurement_device 'AFC7S'
_diffrn_measurement_method 'omega/2-theta scans'
_diffrn_standards_number 3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_% -7.78
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 0 -2
2 1 0
1 -2 -1
_diffrn_reflns_number 3167
_reflns_number_total 2987
_reflns_number_observed 1325
_reflns_observed_criterion 3.00
_diffrn_reflns_av_R_equivalents 4.54
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 1
_diffrn_reflns_theta_max 17.49
_diffrn_reflns_reduction_process ?
_refine_ls_number_reflns 2309
_refine_ls_number_parmeters 307
_refine_ls_R_factor_obs 17.6760
_refine_ls_wR_factor_obs 25.9653
_refine_ls_restrained_S_obs 2.9734
_refine_ls_shift/esd_max 0.007239
_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 678 with negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses of fit S are based on F^2^. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Note the paucity of data which leads to a low quality refinement, manifesting
itself as large temperature factors for all atoms and the need for geometrical
restraints on the carbons of the vinyl groups.
;
_diffrn_orient_matrix_UB_11 0.05929
_diffrn_orient_matrix_UB_12 -0.03523
_diffrn_orient_matrix_UB_13 0.01634
_diffrn_orient_matrix_UB_21 -0.03650
_diffrn_orient_matrix_UB_22 -0.06234
_diffrn_orient_matrix_UB_23 -0.00389
_diffrn_orient_matrix_UB_31 0.02208
_diffrn_orient_matrix_UB_32 -0.00844
_diffrn_orient_matrix_UB_33 -0.03949
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si 0 32 0.082 0.070 'International Tables'
O 0 24 0.011 0.006 'International Tables'
C 0 128 0.003 0.002 'International Tables'
H 0 256 0.000 0.000 'International Tables'
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
SI(1) 0.6083(9) 0.891(1) 0.9349(6) 0.1443 Uani 1 d .
SI(2) 0.555(1) 1.102(1) 0.9108(6) 0.1487 Uani 1 d .
SI(3) 0.3407(9) 1.061(1) 0.9356(6) 0.1438 Uani 1 d .
SI(4) 0.395(1) 0.848(1) 0.9588(6) 0.1519 Uani 1 d .
SI(5) 0.861(1) 0.766(2) 0.8451(9) 0.2543 Uani 1 d .
SI(6) 0.619(2) 1.358(2) 0.806(1) 0.3046 Uani 1 d .
SI(7) 0.0249(8) 1.143(1) 0.8909(6) 0.1839 Uani 1 d .
SI(8) 0.288(1) 0.544(1) 0.9316(9) 0.2076 Uani 1 d .
O(1) 0.499(2) 0.844(2) 0.9333(9) 0.1459 Uani 1 d .
O(2) 0.598(2) 0.992(2) 0.908(1) 0.1460 Uani 1 d .
O(3) 0.437(2) 1.096(2) 0.9078(9) 0.1542 Uani 1 d .
O(4) 0.344(2) 0.947(2) 0.938(1) 0.1451 Uani 1 d .
O(5) 0.657(1) 0.903(2) 0.999(1) 0.1359 Uani 1 d .
O(6) 0.409(2) 0.850(2) 1.030(1) 0.1560 Uani 1 d .
C(1) 0.680(3) 0.818(5) 0.892(2) 0.2330 Uani 1 d .
C(2) 0.781(4) 0.841(4) 0.891(2) 0.2027 Uani 1 d .
C(3) 0.593(5) 1.162(4) 0.857(3) 0.2609 Uani 1 d .
C(4) 0.583(4) 1.260(4) 0.857(2) 0.1657 Uani 1 d .
C(5) 0.230(4) 1.107(3) 0.896(2) 0.2061 Uani 1 d .
C(6) 0.138(2) 1.084(3) 0.928(2) 0.1669 Uani 1 d .
C(7) 0.323(3) 0.747(4) 0.937(2) 0.1493 Uani 1 d .
C(8) 0.370(3) 0.652(2) 0.949(2) 0.1727 Uani 1 d .
C(9) 0.809(4) 0.782(4) 0.768(1) 0.32(3) Uiso 1 d .
C(10) 0.854(6) 0.630(2) 0.855(3) 0.38(4) Uiso 1 d .
C(11) 0.994(2) 0.802(6) 0.842(2) 0.37(4) Uiso 1 d .
C(12) 0.752(2) 1.340(6) 0.790(2) 0.41(4) Uiso 1 d .
C(13) 0.553(5) 1.345(4) 0.732(2) 0.35(4) Uiso 1 d .
C(14) 0.585(8) 1.487(4) 0.822(4) 0.53(7) Uiso 1 d .
C(15) 0.016(3) 1.114(4) 0.8112(8) 0.24(2) Uiso 1 d .
C(16) 0.038(4) 1.278(1) 0.906(2) 0.23(2) Uiso 1 d .
C(17) -0.076(2) 1.087(2) 0.931(2) 0.23(2) Uiso 1 d .
C(18) 0.159(2) 0.554(5) 0.955(2) 0.31(3) Uiso 1 d .
C(19) 0.239(3) 0.554(4) 0.854(1) 0.28(3) Uiso 1 d .
C(20) 0.372(2) 0.435(2) 0.941(2) 0.26(2) Uiso 1 d .
C(21) 0.885(9) 0.591(4) 0.906(4) 0.61(8) Uiso 1 d .
C(22) 1.049(3) 0.819(7) 0.890(3) 0.41(4) Uiso 1 d .
C(23) 0.743(5) 0.720(6) 0.745(2) 0.45(5) Uiso 1 d .
C(24) 0.780(4) 1.355(8) 0.737(3) 0.51(6) Uiso 1 d .
C(25) 0.54(1) 1.258(6) 0.707(3) 0.67(9) Uiso 1 d .
C(26) 0.61(1) 1.524(6) 0.874(5) 0.7(1) Uiso 1 d .
C(27) 0.037(5) 1.340(2) 0.862(2) 0.37(4) Uiso 1 d .
C(28) -0.066(4) 1.077(5) 0.786(1) 0.39(4) Uiso 1 d .
C(29) -0.137(3) 1.143(4) 0.958(2) 0.31(3) Uiso 1 d .
C(30) 0.145(4) 0.569(8) 1.011(2) 0.51(6) Uiso 1 d .
C(31) 0.343(4) 0.357(2) 0.969(2) 0.27(3) Uiso 1 d .
C(32) 0.293(4) 0.524(6) 0.8118(9) 0.38(4) Uiso 1 d .
H(1) 0.6757 0.7420 0.9086 0.2452 . 1 d .
H(2) 0.6516 0.8038 0.8540 0.2452 . 1 d .
H(3) 0.8066 0.8352 0.9348 0.2542 . 1 d .
H(4) 0.7789 0.9071 0.8853 0.2542 . 1 d .
H(5) 0.6790 1.1716 0.8490 0.2483 . 1 d .
H(6) 0.5812 1.1574 0.8122 0.2483 . 1 d .
H(7) 0.6021 1.2952 0.9062 0.2945 . 1 d .
H(8) 0.5041 1.2807 0.8696 0.2945 . 1 d .
H(9) 0.2347 1.1758 0.8905 0.2260 . 1 d .
H(10) 0.2291 1.0808 0.8554 0.2260 . 1 d .
H(11) 0.1536 1.0913 0.9637 0.2636 . 1 d .
H(12) 0.1341 1.0084 0.9198 0.2636 . 1 d .
H(13) 0.2572 0.7432 0.9512 0.2015 . 1 d .
H(14) 0.3045 0.7440 0.8930 0.2015 . 1 d .
H(15) 0.3801 0.6509 0.9881 0.1839 . 1 d .
H(16) 0.4223 0.6487 0.9283 0.1839 . 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
SI(1) 0.13(1) 0.16(1) 0.15(1) 0.038(9) 0.019(9) -0.02(1)
SI(2) 0.17(1) 0.17(1) 0.12(1) -0.01(1) 0.024(9) 0.03(1)
SI(3) 0.12(1) 0.19(1) 0.14(1) 0.040(9) -0.009(8) 0.01(1)
SI(4) 0.13(1) 0.17(1) 0.17(1) -0.03(1) -0.001(9) -0.02(1)
SI(5) 0.23(2) 0.30(2) 0.30(2) 0.05(2) 0.09(2) -0.06(2)
SI(6) 0.23(2) 0.34(3) 0.39(3) 0.01(2) 0.03(2) 0.10(2)
SI(7) 0.108(9) 0.27(2) 0.22(1) -0.00(1) 0.010(9) 0.03(1)
SI(8) 0.19(1) 0.14(1) 0.36(2) 0.02(1) -0.04(1) 0.01(1)
O(1) 0.14(2) 0.18(2) 0.12(2) -0.01(2) 0.00(2) -0.03(2)
O(2) 0.13(2) 0.15(2) 0.16(2) -0.02(2) 0.02(2) 0.00(2)
O(3) 0.14(2) 0.19(2) 0.14(2) 0.02(2) 0.02(2) 0.01(2)
O(4) 0.15(2) 0.13(2) 0.19(2) 0.05(2) -0.02(2) 0.02(2)
O(5) 0.11(2) 0.23(3) 0.11(2) 0.05(2) -0.01(1) -0.01(2)
O(6) 0.17(2) 0.17(2) 0.13(2) -0.01(2) 0.01(2) -0.02(2)
C(1) 0.15(4) 0.34(7) 0.27(6) 0.01(5) 0.04(4) -0.05(5)
C(2) 0.27(6) 0.28(7) 0.20(4) 0.13(6) 0.05(5) -0.07(4)
C(3) 0.25(7) 0.20(6) 0.42(9) 0.03(5) -0.08(6) 0.08(6)
C(4) 0.26(5) 0.35(7) 0.22(5) -0.08(5) 0.08(4) 0.19(6)
C(5) 0.17(4) 0.23(5) 0.25(5) 0.03(4) -0.05(4) 0.04(4)
C(6) 0.07(2) 0.32(7) 0.25(5) 0.02(3) -0.04(3) 0.09(5)
C(7) 0.12(3) 0.23(5) 0.18(4) 0.09(4) -0.02(3) 0.01(4)
C(8) 0.15(3) 0.19(4) 0.22(4) -0.00(3) -0.07(3) -0.02(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
SI(1) O(1) 1.63(3) . ?
SI(1) O(2) 1.54(3) . ?
SI(1) O(5) 1.60(2) . ?
SI(1) C(1) 1.77(6) . ?
SI(2) O(2) 1.63(3) . ?
SI(2) O(3) 1.63(3) . ?
SI(2) O(6) 1.59(3) . ?
SI(2) C(3) 1.63(8) . ?
SI(3) O(3) 1.59(3) . ?
SI(3) O(4) 1.58(3) . ?
SI(3) O(5) 1.61(2) . ?
SI(3) C(5) 1.83(4) . ?
SI(4) O(1) 1.59(3) . ?
SI(4) O(4) 1.59(3) . ?
SI(4) O(6) 1.65(3) . ?
SI(4) C(7) 1.77(5) . ?
SI(5) C(2) 1.900 . ?
SI(5) C(9) 1.900 . ?
SI(5) C(10) 1.900 . ?
SI(5) C(11) 1.900 . ?
SI(6) C(4) 1.900 . ?
SI(6) C(12) 1.900 . ?
SI(6) C(13) 1.900 . ?
SI(6) C(14) 1.901 . ?
SI(7) C(6) 1.900 . ?
SI(7) C(15) 1.900 . ?
SI(7) C(16) 1.900 . ?
SI(7) C(17) 1.900 . ?
SI(8) C(8) 1.900 . ?
SI(8) C(18) 1.900 . ?
SI(8) C(19) 1.900 . ?
SI(8) C(20) 1.900 . ?
C(1) C(2) 1.42(6) . ?
C(3) C(4) 1.36(6) . ?
C(5) C(6) 1.55(5) . ?
C(7) C(8) 1.48(4) . ?
C(9) C(23) 1.340 . ?
C(10) C(21) 1.340 . ?
C(11) C(22) 1.340 . ?
C(12) C(24) 1.341 . ?
C(13) C(25) 1.340 . ?
C(14) C(26) 1.340 . ?
C(15) C(28) 1.340 . ?
C(16) C(27) 1.340 . ?
C(17) C(29) 1.340 . ?
C(18) C(30) 1.340 . ?
C(19) C(32) 1.340 . ?
C(20) C(31) 1.340 . ?
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
O(1) SI(1) O(2) 107.4(14) . . ?
O(1) SI(1) O(5) 112.4(14) . . ?
O(2) SI(1) O(5) 107.5(16) . . ?
O(1) SI(1) C(1) 107.8(20) . . ?
O(2) SI(1) C(1) 109.3(25) . . ?
O(5) SI(1) C(1) 112.2(21) . . ?
O(2) SI(2) O(3) 108.3(15) . . ?
O(2) SI(2) O(6) 109.5(15) . . ?
O(3) SI(2) O(6) 107.3(14) . . ?
O(2) SI(2) C(3) 108.2(23) . . ?
O(3) SI(2) C(3) 111.6(24) . . ?
O(6) SI(2) C(3) 111.8(26) . . ?
O(3) SI(3) O(4) 107.2(15) . . ?
O(3) SI(3) O(5) 109.5(15) . . ?
O(4) SI(3) O(5) 106.4(15) . . ?
O(3) SI(3) C(5) 111.5(20) . . ?
O(4) SI(3) C(5) 113.2(19) . . ?
O(5) SI(3) C(5) 108.9(19) . . ?
O(1) SI(4) O(4) 107.4(16) . . ?
O(1) SI(4) O(6) 109.3(13) . . ?
O(4) SI(4) O(6) 108.1(16) . . ?
O(1) SI(4) C(7) 110.9(17) . . ?
O(4) SI(4) C(7) 112.2(16) . . ?
O(6) SI(4) C(7) 108.8(18) . . ?
C(2) SI(5) C(9) 106.3(28) . . ?
C(2) SI(5) C(10) 115.7(34) . . ?
C(9) SI(5) C(10) 102.6(26) . . ?
C(2) SI(5) C(11) 118.7(33) . . ?
C(9) SI(5) C(11) 102.7(25) . . ?
C(10) SI(5) C(11) 108.7(37) . . ?
C(4) SI(6) C(12) 109.1(31) . . ?
C(4) SI(6) C(13) 112.4(30) . . ?
C(12) SI(6) C(13) 102.3(31) . . ?
C(4) SI(6) C(14) 117.7(43) . . ?
C(12) SI(6) C(14) 114.8(51) . . ?
C(13) SI(6) C(14) 99.0(32) . . ?
C(6) SI(7) C(15) 109.7(23) . . ?
C(6) SI(7) C(16) 106.0(23) . . ?
C(15) SI(7) C(16) 112.6(20) . . ?
C(6) SI(7) C(17) 101.6(20) . . ?
C(15) SI(7) C(17) 113.8(19) . . ?
C(16) SI(7) C(17) 112.3(19) . . ?
C(8) SI(8) C(18) 115.6(26) . . ?
C(8) SI(8) C(19) 107.6(24) . . ?
C(18) SI(8) C(19) 90.2(21) . . ?
C(8) SI(8) C(20) 105.1(21) . . ?
C(18) SI(8) C(20) 126.4(24) . . ?
C(19) SI(8) C(20) 109.7(23) . . ?
SI(1) C(1) C(2) 117.7(40) . . ?
SI(1) C(1) H(1) 107.5(38) . . ?
C(2) C(1) H(1) 107.2(55) . . ?
SI(1) C(1) H(2) 115.8(44) . . ?
C(2) C(1) H(2) 110.2(53) . . ?
H(1) C(1) H(2) 95.7(49) . . ?
SI(1) C(1) H(3) 98.8(26) . . ?
C(2) C(1) H(3) 32.2(24) . . ?
H(1) C(1) H(3) 90.6(35) . . ?
H(2) C(1) H(3) 140.8(43) . . ?
SI(1) C(1) H(4) 96.2(30) . . ?
C(2) C(1) H(4) 29.1(25) . . ?
H(1) C(1) H(4) 135.4(41) . . ?
H(2) C(1) H(4) 107.3(45) . . ?
H(3) C(1) H(4) 48.0(12) . . ?
SI(5) C(2) C(1) 119.7(47) . . ?
SI(5) C(2) H(1) 101.1(25) . . ?
C(1) C(2) H(1) 31.4(35) . . ?
SI(5) C(2) H(2) 98.7(23) . . ?
C(1) C(2) H(2) 27.3(28) . . ?
H(1) C(2) H(2) 45.2(14) . . ?
SI(5) C(2) H(3) 109.6(28) . . ?
C(1) C(2) H(3) 102.4(46) . . ?
H(1) C(2) H(3) 86.7(36) . . ?
H(2) C(2) H(3) 128.5(43) . . ?
SI(5) C(2) H(4) 118.2(40) . . ?
C(1) C(2) H(4) 102.4(41) . . ?
H(1) C(2) H(4) 132.9(33) . . ?
H(2) C(2) H(4) 100.8(36) . . ?
H(3) C(2) H(4) 102.2(44) . . ?
SI(2) C(3) C(4) 118.2(60) . . ?
SI(2) C(3) H(5) 122.7(41) . . ?
C(4) C(3) H(5) 89.6(56) . . ?
SI(2) C(3) H(6) 134.6(56) . . ?
C(4) C(3) H(6) 93.5(56) . . ?
H(5) C(3) H(6) 86.4(59) . . ?
SI(2) C(3) H(7) 91.9(35) . . ?
C(4) C(3) H(7) 32.5(32) . . ?
H(5) C(3) H(7) 88.5(34) . . ?
H(6) C(3) H(7) 125.8(43) . . ?
SI(2) C(3) H(8) 94.0(36) . . ?
C(4) C(3) H(8) 32.4(28) . . ?
H(5) C(3) H(8) 121.8(41) . . ?
H(6) C(3) H(8) 98.5(32) . . ?
H(7) C(3) H(8) 42.7(11) . . ?
SI(6) C(4) C(3) 132.5(63) . . ?
SI(6) C(4) H(5) 101.0(23) . . ?
C(3) C(4) H(5) 41.9(42) . . ?
SI(6) C(4) H(6) 101.1(26) . . ?
C(3) C(4) H(6) 36.2(42) . . ?
H(5) C(4) H(6) 51.3(19) . . ?
SI(6) C(4) H(7) 104.9(33) . . ?
C(3) C(4) H(7) 112.0(43) . . ?
H(5) C(4) H(7) 104.8(33) . . ?
H(6) C(4) H(7) 147.9(32) . . ?
SI(6) C(4) H(8) 106.0(32) . . ?
C(3) C(4) H(8) 109.5(43) . . ?
H(5) C(4) H(8) 150.9(28) . . ?
H(6) C(4) H(8) 111.6(38) . . ?
H(7) C(4) H(8) 78.9(38) . . ?
SI(3) C(5) C(6) 111.5(26) . . ?
SI(3) C(5) H(9) 111.0(36) . . ?
C(6) C(5) H(9) 109.6(47) . . ?
SI(3) C(5) H(10) 107.1(36) . . ?
C(6) C(5) H(10) 114.5(44) . . ?
H(9) C(5) H(10) 102.8(42) . . ?
SI(3) C(5) H(11) 91.7(19) . . ?
C(6) C(5) H(11) 24.7(17) . . ?
H(9) C(5) H(11) 105.4(39) . . ?
H(10) C(5) H(11) 137.4(40) . . ?
SI(3) C(5) H(12) 99.0(21) . . ?
C(6) C(5) H(12) 31.6(21) . . ?
H(9) C(5) H(12) 139.8(43) . . ?
H(10) C(5) H(12) 92.7(32) . . ?
H(11) C(5) H(12) 45.8(12) . . ?
SI(7) C(6) C(5) 111.5(27) . . ?
SI(7) C(6) H(9) 94.2(15) . . ?
C(5) C(6) H(9) 25.9(20) . . ?
SI(7) C(6) H(10) 99.0(17) . . ?
C(5) C(6) H(10) 25.3(20) . . ?
H(9) C(6) H(10) 42.6(9) . . ?
SI(7) C(6) H(11) 122.0(36) . . ?
C(5) C(6) H(11) 106.5(34) . . ?
H(9) C(6) H(11) 102.4(35) . . ?
H(10) C(6) H(11) 130.1(27) . . ?
SI(7) C(6) H(12) 108.9(26) . . ?
C(5) C(6) H(12) 98.8(38) . . ?
H(9) C(6) H(12) 123.6(34) . . ?
H(10) C(6) H(12) 82.5(28) . . ?
H(11) C(6) H(12) 106.7(33) . . ?
SI(4) C(7) C(8) 115.6(23) . . ?
SI(4) C(7) H(13) 116.5(35) . . ?
C(8) C(7) H(13) 106.9(47) . . ?
SI(4) C(7) H(14) 113.6(40) . . ?
C(8) C(7) H(14) 102.6(38) . . ?
H(13) C(7) H(14) 99.7(32) . . ?
SI(4) C(7) H(15) 100.5(18) . . ?
C(8) C(7) H(15) 28.1(19) . . ?
H(13) C(7) H(15) 95.7(33) . . ?
H(14) C(7) H(15) 130.5(36) . . ?
SI(4) C(7) H(16) 102.0(19) . . ?
C(8) C(7) H(16) 25.8(17) . . ?
H(13) C(7) H(16) 131.8(43) . . ?
H(14) C(7) H(16) 89.6(25) . . ?
H(15) C(7) H(16) 47.4(9) . . ?
SI(8) C(8) C(7) 115.0(29) . . ?
SI(8) C(8) H(13) 93.4(15) . . ?
C(7) C(8) H(13) 28.1(21) . . ?
SI(8) C(8) H(14) 98.1(15) . . ?
C(7) C(8) H(14) 30.8(18) . . ?
H(13) C(8) H(14) 45.7(9) . . ?
SI(8) C(8) H(15) 103.9(23) . . ?
C(7) C(8) H(15) 103.0(37) . . ?
H(13) C(8) H(15) 92.1(32) . . ?
H(14) C(8) H(15) 133.6(35) . . ?
SI(8) C(8) H(16) 109.8(28) . . ?
C(7) C(8) H(16) 107.8(34) . . ?
H(13) C(8) H(16) 134.8(32) . . ?
H(14) C(8) H(16) 91.7(29) . . ?
H(15) C(8) H(16) 117.5(37) . . ?
SI(5) C(9) C(23) 120.0(1) . . ?
SI(5) C(10) C(21) 120.0(2) . . ?
SI(5) C(11) C(22) 120.0(1) . . ?
SI(6) C(12) C(24) 119.9(4) . . ?
SI(6) C(13) C(25) 120.0(2) . . ?
SI(6) C(14) C(26) 119.9(9) . . ?
SI(7) C(15) C(28) 120.00(3) . . ?
SI(7) C(16) C(27) 120.0(1) . . ?
SI(7) C(17) C(29) 120.00(3) . . ?
SI(8) C(18) C(30) 120.00(5) . . ?
SI(8) C(19) C(32) 120.00(4) . . ?
SI(8) C(20) C(31) 120.0(1) . . ?