data_2203307
loop_
_publ_author_name
'Haberecht, Monika Christine'
'Vitze, Hannes'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
4-(Trimethylsilyl)benzoic acid
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            o329
_journal_page_last             o330
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        'C10 H14 O2 Si'
_chemical_formula_moiety       'C10 H14 O2 Si'
_chemical_formula_sum          'C10 H14 O2 Si'
_chemical_formula_weight       194.30
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic      
;
;
_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              96.528(12)
_cell_angle_beta               91.642(13)
_cell_angle_gamma              93.932(12)
_cell_formula_units_Z          4
_cell_length_a                 6.2858(10)
_cell_length_b                 12.2693(17)
_cell_length_c                 14.258(2)
_cell_measurement_reflns_used  7303
_cell_measurement_temperature  100(2)
_cell_measurement_theta_max    25.7
_cell_measurement_theta_min    3.7
_cell_volume                   1089.2(3)
_computing_cell_refinement     X-AREA
_computing_data_collection     'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction      X-AREA
_computing_molecular_graphics  'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution  'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature    100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Stoe IPDS II two-circle'
_diffrn_measurement_method     \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.0562
_diffrn_reflns_av_sigmaI/netI  0.1067
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_l_max     17
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_number          12520
_diffrn_reflns_theta_full      25.73
_diffrn_reflns_theta_max       25.73
_diffrn_reflns_theta_min       3.76
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 0
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  0.183
_exptl_absorpt_correction_T_max 0.9917
_exptl_absorpt_correction_T_min 0.9470
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.185
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     plate
_exptl_crystal_F_000           416
_exptl_crystal_size_max        0.36
_exptl_crystal_size_mid        0.24
_exptl_crystal_size_min        0.09
_refine_diff_density_max       0.212
_refine_diff_density_min       -0.243
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 0.899
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   237
_refine_ls_number_reflns       4142
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    0.899
_refine_ls_R_factor_all        0.0759
_refine_ls_R_factor_gt         0.0335
_refine_ls_shift/su_max        0.001
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0184P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0575
_refine_ls_wR_factor_ref       0.0626
_reflns_number_gt              2297
_reflns_number_total           4142
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Si1 0.86442(10) -0.05512(6) 0.19904(5) 0.02352(16) Uani d . 1 . . Si
C11 0.6192(4) -0.13944(19) 0.22311(17) 0.0338(5) Uani d . 1 . . C
H11A 0.5294 -0.1554 0.1652 0.051 Uiso calc R 1 . . H
H11B 0.5401 -0.0988 0.2722 0.051 Uiso calc R 1 . . H
H11C 0.6589 -0.2086 0.2446 0.051 Uiso calc R 1 . . H
C12 1.0426(4) -0.02212(19) 0.30671(16) 0.0324(5) Uani d . 1 . . C
H12A 1.1700 0.0221 0.2916 0.049 Uiso calc R 1 . . H
H12B 1.0849 -0.0905 0.3288 0.049 Uiso calc R 1 . . H
H12C 0.9665 0.0194 0.3564 0.049 Uiso calc R 1 . . H
C13 1.0134(4) -0.1303(2) 0.10356(16) 0.0344(6) Uani d . 1 . . C
H13A 0.9201 -0.1479 0.0468 0.052 Uiso calc R 1 . . H
H13B 1.0596 -0.1984 0.1247 0.052 Uiso calc R 1 . . H
H13C 1.1385 -0.0839 0.0890 0.052 Uiso calc R 1 . . H
C1 0.7827(3) 0.07754(19) 0.15807(15) 0.0232(5) Uani d . 1 . . C
C2 0.5826(3) 0.08087(18) 0.11211(15) 0.0270(5) Uani d . 1 . . C
H2 0.4877 0.0166 0.1043 0.032 Uiso calc R 1 . . H
C3 0.5210(3) 0.17536(18) 0.07809(15) 0.0265(5) Uani d . 1 . . C
H3 0.3842 0.1755 0.0480 0.032 Uiso calc R 1 . . H
C4 0.6570(4) 0.2698(2) 0.08754(16) 0.0232(5) Uani d . 1 . . C
C5 0.8566(3) 0.26956(18) 0.13404(15) 0.0259(5) Uani d . 1 . . C
H5 0.9503 0.3343 0.1420 0.031 Uiso calc R 1 . . H
C6 0.9166(3) 0.17437(17) 0.16833(15) 0.0244(5) Uani d . 1 . . C
H6 1.0522 0.1750 0.1996 0.029 Uiso calc R 1 . . H
C7 0.5904(4) 0.3714(2) 0.05029(16) 0.0234(5) Uani d . 1 . . C
O71 0.4088(3) 0.36326(13) 0.00510(11) 0.0341(4) Uani d . 1 . . O
H71 0.3790 0.4256 -0.0079 0.041 Uiso calc R 1 . . H
O72 0.7107(3) 0.45841(13) 0.06366(10) 0.0313(4) Uani d . 1 . . O
Si1A 0.17042(10) 0.56238(5) 0.30504(4) 0.02178(15) Uani d . 1 . . Si
C11A 0.3147(3) 0.66968(18) 0.39183(15) 0.0278(5) Uani d . 1 . . C
H11D 0.2640 0.6622 0.4553 0.042 Uiso calc R 1 . . H
H11E 0.2875 0.7428 0.3749 0.042 Uiso calc R 1 . . H
H11F 0.4682 0.6603 0.3908 0.042 Uiso calc R 1 . . H
C12A 0.2657(4) 0.57592(19) 0.18459(15) 0.0303(5) Uani d . 1 . . C
H12D 0.4195 0.5674 0.1836 0.045 Uiso calc R 1 . . H
H12E 0.2369 0.6486 0.1672 0.045 Uiso calc R 1 . . H
H12F 0.1909 0.5189 0.1394 0.045 Uiso calc R 1 . . H
C13A -0.1219(3) 0.57797(19) 0.30718(17) 0.0321(5) Uani d . 1 . . C
H13D -0.1717 0.5708 0.3709 0.048 Uiso calc R 1 . . H
H13E -0.1965 0.5207 0.2621 0.048 Uiso calc R 1 . . H
H13F -0.1515 0.6505 0.2897 0.048 Uiso calc R 1 . . H
C1A 0.2284(3) 0.42294(19) 0.34061(15) 0.0231(5) Uani d . 1 . . C
C2A 0.1064(4) 0.37327(18) 0.40571(16) 0.0280(5) Uani d . 1 . . C
H2A -0.0184 0.4062 0.4273 0.034 Uiso calc R 1 . . H
C3A 0.1603(3) 0.27734(18) 0.44024(15) 0.0273(5) Uani d . 1 . . C
H3A 0.0737 0.2455 0.4849 0.033 Uiso calc R 1 . . H
C4A 0.3430(3) 0.22788(19) 0.40881(15) 0.0206(5) Uani d . 1 . . C
C5A 0.4649(3) 0.27367(17) 0.34157(15) 0.0236(5) Uani d . 1 . . C
H5A 0.5875 0.2395 0.3188 0.028 Uiso calc R 1 . . H
C6A 0.4068(3) 0.36969(17) 0.30767(14) 0.0240(5) Uani d . 1 . . C
H6A 0.4900 0.4000 0.2611 0.029 Uiso calc R 1 . . H
C7A 0.4131(4) 0.12849(19) 0.44893(16) 0.0220(5) Uani d . 1 . . C
O71A 0.2975(2) 0.09673(13) 0.51671(11) 0.0305(4) Uani d . 1 . . O
H71A 0.3431 0.0392 0.5341 0.037 Uiso calc R 1 . . H
O72A 0.5707(2) 0.08171(13) 0.41895(11) 0.0296(4) Uani d . 1 . . O
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
Si1 0.0204(3) 0.0212(4) 0.0294(4) 0.0035(3) -0.0020(3) 0.0046(3)
C11 0.0265(12) 0.0285(13) 0.0489(15) 0.0033(10) -0.0007(11) 0.0149(11)
C12 0.0308(12) 0.0310(13) 0.0360(13) 0.0048(10) -0.0051(10) 0.0066(10)
C13 0.0260(12) 0.0356(14) 0.0416(14) 0.0091(10) -0.0035(10) 0.0010(11)
C1 0.0216(11) 0.0263(15) 0.0224(13) 0.0064(10) 0.0023(10) 0.0030(11)
C2 0.0225(11) 0.0235(12) 0.0346(13) -0.0013(9) -0.0040(9) 0.0054(10)
C3 0.0227(11) 0.0283(13) 0.0296(12) 0.0062(10) -0.0023(9) 0.0066(10)
C4 0.0258(12) 0.0221(13) 0.0225(12) 0.0046(10) 0.0016(9) 0.0039(10)
C5 0.0269(12) 0.0211(12) 0.0302(13) 0.0005(9) 0.0005(9) 0.0055(9)
C6 0.0194(11) 0.0260(12) 0.0282(12) 0.0010(9) -0.0011(9) 0.0057(9)
C7 0.0279(12) 0.0246(14) 0.0182(12) 0.0059(10) 0.0025(9) 0.0013(10)
O71 0.0359(10) 0.0325(10) 0.0367(9) 0.0107(8) -0.0077(7) 0.0130(8)
O72 0.0404(10) 0.0239(9) 0.0301(9) 0.0026(7) -0.0021(7) 0.0054(7)
Si1A 0.0203(3) 0.0200(4) 0.0259(4) 0.0032(3) 0.0004(3) 0.0049(3)
C11A 0.0235(11) 0.0234(12) 0.0364(13) 0.0019(9) 0.0023(9) 0.0024(10)
C12A 0.0330(12) 0.0263(12) 0.0326(13) 0.0025(10) 0.0015(10) 0.0077(10)
C13A 0.0246(12) 0.0285(13) 0.0446(14) 0.0069(10) -0.0015(10) 0.0078(11)
C1A 0.0265(12) 0.0193(14) 0.0234(13) 0.0038(10) -0.0016(10) 0.0007(10)
C2A 0.0281(12) 0.0253(12) 0.0336(13) 0.0113(10) 0.0099(10) 0.0088(10)
C3A 0.0287(12) 0.0287(13) 0.0266(12) 0.0060(10) 0.0066(10) 0.0079(10)
C4A 0.0228(11) 0.0185(13) 0.0206(12) 0.0016(9) -0.0010(9) 0.0025(9)
C5A 0.0217(11) 0.0229(12) 0.0270(12) 0.0050(9) 0.0016(9) 0.0036(9)
C6A 0.0257(11) 0.0232(11) 0.0241(11) 0.0025(9) 0.0043(9) 0.0056(9)
C7A 0.0239(11) 0.0215(14) 0.0205(12) 0.0008(10) -0.0021(9) 0.0033(10)
O71A 0.0365(9) 0.0273(9) 0.0312(9) 0.0093(7) 0.0057(7) 0.0130(7)
O72A 0.0320(9) 0.0264(9) 0.0326(9) 0.0094(7) 0.0037(7) 0.0084(7)
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Si1 C12 . . 111.58(12) ?
C11 Si1 C13 . . 109.89(11) ?
C12 Si1 C13 . . 109.20(10) ?
C11 Si1 C1 . . 108.43(10) ?
C12 Si1 C1 . . 108.89(11) ?
C13 Si1 C1 . . 108.80(11) ?
Si1 C11 H11A . . 109.5 ?
Si1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
Si1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Si1 C12 H12A . . 109.5 ?
Si1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
Si1 C13 H13A . . 109.5 ?
Si1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C6 C1 C2 . . 117.1(2) ?
C6 C1 Si1 . . 122.83(16) ?
C2 C1 Si1 . . 120.04(17) ?
C3 C2 C1 . . 121.6(2) ?
C3 C2 H2 . . 119.2 ?
C1 C2 H2 . . 119.2 ?
C2 C3 C4 . . 120.5(2) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C3 C4 C5 . . 119.4(2) ?
C3 C4 C7 . . 120.3(2) ?
C5 C4 C7 . . 120.3(2) ?
C6 C5 C4 . . 119.7(2) ?
C6 C5 H5 . . 120.2 ?
C4 C5 H5 . . 120.2 ?
C5 C6 C1 . . 121.8(2) ?
C5 C6 H6 . . 119.1 ?
C1 C6 H6 . . 119.1 ?
O72 C7 O71 . . 123.9(2) ?
O72 C7 C4 . . 119.7(2) ?
O71 C7 C4 . . 116.3(2) ?
C7 O71 H71 . . 109.5 ?
C12A Si1A C13A . . 109.65(11) ?
C12A Si1A C11A . . 109.74(11) ?
C13A Si1A C11A . . 110.01(10) ?
C12A Si1A C1A . . 110.04(10) ?
C13A Si1A C1A . . 109.55(11) ?
C11A Si1A C1A . . 107.81(10) ?
Si1A C11A H11D . . 109.5 ?
Si1A C11A H11E . . 109.5 ?
H11D C11A H11E . . 109.5 ?
Si1A C11A H11F . . 109.5 ?
H11D C11A H11F . . 109.5 ?
H11E C11A H11F . . 109.5 ?
Si1A C12A H12D . . 109.5 ?
Si1A C12A H12E . . 109.5 ?
H12D C12A H12E . . 109.5 ?
Si1A C12A H12F . . 109.5 ?
H12D C12A H12F . . 109.5 ?
H12E C12A H12F . . 109.5 ?
Si1A C13A H13D . . 109.5 ?
Si1A C13A H13E . . 109.5 ?
H13D C13A H13E . . 109.5 ?
Si1A C13A H13F . . 109.5 ?
H13D C13A H13F . . 109.5 ?
H13E C13A H13F . . 109.5 ?
C2A C1A C6A . . 117.2(2) ?
C2A C1A Si1A . . 121.57(16) ?
C6A C1A Si1A . . 121.07(18) ?
C3A C2A C1A . . 122.3(2) ?
C3A C2A H2A . . 118.9 ?
C1A C2A H2A . . 118.9 ?
C2A C3A C4A . . 119.5(2) ?
C2A C3A H3A . . 120.3 ?
C4A C3A H3A . . 120.3 ?
C5A C4A C3A . . 119.7(2) ?
C5A C4A C7A . . 119.5(2) ?
C3A C4A C7A . . 120.8(2) ?
C4A C5A C6A . . 119.74(19) ?
C4A C5A H5A . . 120.1 ?
C6A C5A H5A . . 120.1 ?
C5A C6A C1A . . 121.6(2) ?
C5A C6A H6A . . 119.2 ?
C1A C6A H6A . . 119.2 ?
O72A C7A O71A . . 123.9(2) ?
O72A C7A C4A . . 121.2(2) ?
O71A C7A C4A . . 114.86(19) ?
C7A O71A H71A . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C11 . 1.859(2) y
Si1 C12 . 1.863(2) y
Si1 C13 . 1.867(2) y
Si1 C1 . 1.889(2) y
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C1 C6 . 1.399(3) ?
C1 C2 . 1.407(3) ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.383(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.403(3) ?
C4 C7 . 1.490(3) y
C5 C6 . 1.387(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 O72 . 1.258(3) y
C7 O71 . 1.287(3) y
O71 H71 . 0.8400 ?
Si1A C12A . 1.856(2) y
Si1A C13A . 1.861(2) y
Si1A C11A . 1.868(2) y
Si1A C1A . 1.894(2) y
C11A H11D . 0.9800 ?
C11A H11E . 0.9800 ?
C11A H11F . 0.9800 ?
C12A H12D . 0.9800 ?
C12A H12E . 0.9800 ?
C12A H12F . 0.9800 ?
C13A H13D . 0.9800 ?
C13A H13E . 0.9800 ?
C13A H13F . 0.9800 ?
C1A C2A . 1.388(3) ?
C1A C6A . 1.402(3) ?
C2A C3A . 1.385(3) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.397(3) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.388(3) ?
C4A C7A . 1.492(3) y
C5A C6A . 1.390(3) ?
C5A H5A . 0.9500 ?
C6A H6A . 0.9500 ?
C7A O72A . 1.240(3) y
C7A O71A . 1.304(3) y
O71A H71A . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O71 H71 O72 2_665 0.84 1.82 2.643(2) 166
O71A H71A O72A 2_656 0.84 1.80 2.643(2) 175
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 Si1 C1 C6 . . . . 154.77(18) ?
C12 Si1 C1 C6 . . . . 33.2(2) ?
C13 Si1 C1 C6 . . . . -85.7(2) ?
C11 Si1 C1 C2 . . . . -27.5(2) ?
C12 Si1 C1 C2 . . . . -149.08(17) ?
C13 Si1 C1 C2 . . . . 92.00(19) ?
C6 C1 C2 C3 . . . . 0.3(3) ?
Si1 C1 C2 C3 . . . . -177.55(17) ?
C1 C2 C3 C4 . . . . 0.7(3) ?
C2 C3 C4 C5 . . . . -1.5(3) ?
C2 C3 C4 C7 . . . . 179.7(2) ?
C3 C4 C5 C6 . . . . 1.2(3) ?
C7 C4 C5 C6 . . . . -180.0(2) ?
C4 C5 C6 C1 . . . . -0.1(3) ?
C2 C1 C6 C5 . . . . -0.6(3) ?
Si1 C1 C6 C5 . . . . 177.18(16) ?
C3 C4 C7 O72 . . . . 176.3(2) ?
C5 C4 C7 O72 . . . . -2.6(3) ?
C3 C4 C7 O71 . . . . -4.0(3) ?
C5 C4 C7 O71 . . . . 177.16(19) ?
C12A Si1A C1A C2A . . . . -153.69(19) ?
C13A Si1A C1A C2A . . . . -33.1(2) ?
C11A Si1A C1A C2A . . . . 86.6(2) ?
C12A Si1A C1A C6A . . . . 31.4(2) ?
C13A Si1A C1A C6A . . . . 151.98(18) ?
C11A Si1A C1A C6A . . . . -88.31(19) ?
C6A C1A C2A C3A . . . . 2.4(3) ?
Si1A C1A C2A C3A . . . . -172.77(18) ?
C1A C2A C3A C4A . . . . -0.2(4) ?
C2A C3A C4A C5A . . . . -1.8(3) ?
C2A C3A C4A C7A . . . . 176.2(2) ?
C3A C4A C5A C6A . . . . 1.4(3) ?
C7A C4A C5A C6A . . . . -176.5(2) ?
C4A C5A C6A C1A . . . . 0.8(3) ?
C2A C1A C6A C5A . . . . -2.7(3) ?
Si1A C1A C6A C5A . . . . 172.49(17) ?
C5A C4A C7A O72A . . . . -4.7(3) ?
C3A C4A C7A O72A . . . . 177.3(2) ?
C5A C4A C7A O71A . . . . 174.9(2) ?
C3A C4A C7A O71A . . . . -3.0(3) ?