data_global _journal_coden_Cambridge 177 loop_ _publ_author_name 'Christopher Moody' 'Joseph K. Kirkman' 'Stephen D. Lindell' 'Simon Maechling' 'Alexandra M.Z Slawin' _publ_contact_author_name 'Christopher Moody' _publ_contact_author_email C.J.MOODY@NOTTINGHAM.AC.UK _publ_section_title ; Synthesis of 3-(carboxyarylalkyl)imidazo[2,1-f][1,2,4]triazines as potential inhibitors of AMP deaminase ; # Attachment 'Cpd_38.CIF' data_cmex64 _database_code_depnum_ccdc_archive 'CCDC 694838' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H30 N4 O S2 Si' _chemical_formula_sum 'C25 H30 N4 O S2 Si' _chemical_formula_weight 494.74 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.454(3) _cell_length_b 9.6156(13) _cell_length_c 16.561(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.463(4) _cell_angle_gamma 90.00 _cell_volume 2620.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 10068 _cell_measurement_theta_min 2.1169 _cell_measurement_theta_max 25.3491 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.3000 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.1000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 0.273 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9005 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16370 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0185 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 25.35 _reflns_number_total 4742 _reflns_number_gt 4479 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. 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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.2820P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4742 _refine_ls_number_parameters 304 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0292 _refine_ls_wR_factor_ref 0.0757 _refine_ls_wR_factor_gt 0.0740 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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 _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.35970(6) -0.14780(12) -0.07720(7) 0.0191(2) Uani 1 1 d . . . C2 C 0.36215(8) -0.28308(14) -0.06654(8) 0.0198(3) Uani 1 1 d . . . S2 S 0.31298(2) -0.39002(4) -0.15432(2) 0.02782(10) Uani 1 1 d . . . N3 N 0.39842(6) -0.35951(12) 0.00617(7) 0.0199(2) Uani 1 1 d . . . C4 C 0.43322(7) -0.28926(13) 0.07713(8) 0.0183(3) Uani 1 1 d . . . S4 S 0.47843(2) -0.37148(3) 0.17484(2) 0.02366(10) Uani 1 1 d . . . C5 C 0.43463(7) -0.14145(13) 0.07633(8) 0.0172(3) Uani 1 1 d . . . N6 N 0.39891(6) -0.07891(11) -0.00223(7) 0.0166(2) Uani 1 1 d . . . N7 N 0.46716(6) -0.04842(11) 0.13724(7) 0.0201(2) Uani 1 1 d . . . C8 C 0.45145(8) 0.07603(14) 0.09500(8) 0.0199(3) Uani 1 1 d . . . H8A H 0.4678 0.1632 0.1223 0.024 Uiso 1 1 calc R . . C9 C 0.40930(7) 0.06178(13) 0.00866(8) 0.0183(3) Uani 1 1 d . . . C10 C 0.37791(8) 0.16491(14) -0.06176(8) 0.0205(3) Uani 1 1 d . . . H10A H 0.3909 0.1323 -0.1124 0.025 Uiso 1 1 calc R . . H10B H 0.4062 0.2546 -0.0434 0.025 Uiso 1 1 calc R . . C11 C 0.28661(8) 0.18837(14) -0.08741(8) 0.0195(3) Uani 1 1 d . . . H11A H 0.2689 0.2561 -0.1351 0.023 Uiso 1 1 calc R . . H11B H 0.2575 0.0998 -0.1072 0.023 Uiso 1 1 calc R . . O12 O 0.26775(5) 0.24010(9) -0.01531(5) 0.01728(19) Uani 1 1 d . . . Si12 Si 0.18610(2) 0.19423(3) 0.00704(2) 0.01516(9) Uani 1 1 d . . . C13 C 0.17279(8) 0.00112(14) -0.00685(8) 0.0187(3) Uani 1 1 d . . . C14 C 0.23100(8) -0.09052(14) 0.04519(8) 0.0206(3) Uani 1 1 d . . . H14A H 0.2757 -0.0540 0.0904 0.025 Uiso 1 1 calc R . . C15 C 0.22487(9) -0.23338(14) 0.03220(9) 0.0240(3) Uani 1 1 d . . . H15A H 0.2645 -0.2936 0.0689 0.029 Uiso 1 1 calc R . . C16 C 0.16067(9) -0.28799(14) -0.03468(9) 0.0270(3) Uani 1 1 d . . . H16A H 0.1565 -0.3856 -0.0440 0.032 Uiso 1 1 calc R . . C17 C 0.10279(9) -0.20027(15) -0.08765(9) 0.0286(3) Uani 1 1 d . . . H17A H 0.0591 -0.2374 -0.1337 0.034 Uiso 1 1 calc R . . C18 C 0.10859(8) -0.05737(15) -0.07338(9) 0.0245(3) Uani 1 1 d . . . H18A H 0.0681 0.0019 -0.1096 0.029 Uiso 1 1 calc R . . C19 C 0.09490(8) 0.28152(14) -0.07053(8) 0.0192(3) Uani 1 1 d . . . C20 C 0.01586(8) 0.25753(16) -0.07018(9) 0.0261(3) Uani 1 1 d . . . H20A H 0.0075 0.1937 -0.0301 0.031 Uiso 1 1 calc R . . C21 C -0.05054(9) 0.32505(18) -0.12711(10) 0.0320(3) Uani 1 1 d . . . H21A H -0.1035 0.3081 -0.1251 0.038 Uiso 1 1 calc R . . C22 C -0.03986(9) 0.41706(17) -0.18685(9) 0.0320(3) Uani 1 1 d . . . H22A H -0.0854 0.4627 -0.2261 0.038 Uiso 1 1 calc R . . C23 C 0.03739(9) 0.44216(15) -0.18907(9) 0.0271(3) Uani 1 1 d . . . H23A H 0.0450 0.5049 -0.2300 0.033 Uiso 1 1 calc R . . C24 C 0.10407(8) 0.37536(14) -0.13121(8) 0.0204(3) Uani 1 1 d . . . H24A H 0.1569 0.3940 -0.1330 0.024 Uiso 1 1 calc R . . C25 C 0.20644(8) 0.25788(14) 0.12047(8) 0.0192(3) Uani 1 1 d . . . C26 C 0.13707(9) 0.21629(18) 0.15309(9) 0.0333(4) Uani 1 1 d . . . H26A H 0.1489 0.2499 0.2119 0.050 Uiso 1 1 calc R . . H26B H 0.1318 0.1148 0.1521 0.050 Uiso 1 1 calc R . . H26C H 0.0861 0.2577 0.1162 0.050 Uiso 1 1 calc R . . C27 C 0.21225(9) 0.41711(15) 0.11940(9) 0.0280(3) Uani 1 1 d . . . H27A H 0.1601 0.4557 0.0834 0.042 Uiso 1 1 calc R . . H27B H 0.2549 0.4444 0.0962 0.042 Uiso 1 1 calc R . . H27C H 0.2255 0.4529 0.1779 0.042 Uiso 1 1 calc R . . C28 C 0.28743(9) 0.20109(15) 0.18141(8) 0.0255(3) Uani 1 1 d . . . H28A H 0.3301 0.2153 0.1560 0.038 Uiso 1 1 calc R . . H28B H 0.2819 0.1015 0.1908 0.038 Uiso 1 1 calc R . . H28C H 0.3019 0.2502 0.2363 0.038 Uiso 1 1 calc R . . C29 C 0.26786(12) -0.26127(19) -0.23502(10) 0.0470(5) Uani 1 1 d . . . H29A H 0.2315 -0.2019 -0.2161 0.070 Uiso 1 1 calc R . . H29B H 0.2368 -0.3076 -0.2887 0.070 Uiso 1 1 calc R . . H29C H 0.3107 -0.2042 -0.2443 0.070 Uiso 1 1 calc R . . C30 C 0.46446(9) -0.55087(14) 0.14203(9) 0.0261(3) Uani 1 1 d . . . H30A H 0.4066 -0.5688 0.1124 0.039 Uiso 1 1 calc R . . H30B H 0.4841 -0.6109 0.1926 0.039 Uiso 1 1 calc R . . H30C H 0.4950 -0.5705 0.1033 0.039 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0199(5) 0.0216(6) 0.0155(5) -0.0028(4) 0.0054(4) 0.0014(4) C2 0.0190(6) 0.0218(7) 0.0179(6) -0.0039(5) 0.0053(5) 0.0027(5) S2 0.0327(2) 0.02572(19) 0.01904(18) -0.00800(13) 0.00053(14) 0.00271(14) N3 0.0199(5) 0.0193(6) 0.0183(6) -0.0027(4) 0.0036(4) 0.0018(4) C4 0.0157(6) 0.0179(7) 0.0202(6) -0.0007(5) 0.0046(5) 0.0024(5) S4 0.02983(19) 0.01650(17) 0.01843(17) -0.00018(12) -0.00027(14) 0.00261(13) C5 0.0154(6) 0.0187(6) 0.0165(6) -0.0004(5) 0.0040(5) 0.0023(5) N6 0.0156(5) 0.0179(5) 0.0164(5) -0.0018(4) 0.0055(4) 0.0012(4) N7 0.0195(5) 0.0178(6) 0.0210(6) -0.0029(4) 0.0040(4) 0.0017(4) C8 0.0193(6) 0.0157(6) 0.0244(7) -0.0031(5) 0.0066(5) 0.0007(5) C9 0.0167(6) 0.0159(6) 0.0246(7) -0.0006(5) 0.0102(5) 0.0012(5) C10 0.0222(7) 0.0199(7) 0.0230(7) 0.0038(5) 0.0123(5) 0.0029(5) C11 0.0232(7) 0.0235(7) 0.0146(6) 0.0029(5) 0.0098(5) 0.0050(5) O12 0.0200(4) 0.0185(4) 0.0151(4) 0.0006(3) 0.0082(3) 0.0022(4) Si12 0.01746(18) 0.01541(18) 0.01344(17) 0.00075(13) 0.00626(13) 0.00170(13) C13 0.0220(6) 0.0187(6) 0.0188(6) -0.0001(5) 0.0113(5) -0.0004(5) C14 0.0220(6) 0.0198(7) 0.0222(6) -0.0006(5) 0.0105(5) -0.0009(5) C15 0.0282(7) 0.0189(7) 0.0285(7) 0.0020(6) 0.0141(6) 0.0022(5) C16 0.0386(8) 0.0176(7) 0.0309(8) -0.0030(6) 0.0198(7) -0.0053(6) C17 0.0330(8) 0.0272(8) 0.0252(7) -0.0066(6) 0.0092(6) -0.0087(6) C18 0.0274(7) 0.0245(7) 0.0207(7) -0.0004(5) 0.0068(6) -0.0006(6) C19 0.0204(6) 0.0202(7) 0.0164(6) -0.0032(5) 0.0051(5) 0.0039(5) C20 0.0237(7) 0.0334(8) 0.0223(7) -0.0005(6) 0.0092(6) 0.0029(6) C21 0.0201(7) 0.0467(9) 0.0283(8) -0.0053(7) 0.0071(6) 0.0064(6) C22 0.0271(7) 0.0416(9) 0.0221(7) -0.0021(6) 0.0012(6) 0.0165(7) C23 0.0343(8) 0.0270(7) 0.0182(6) 0.0016(6) 0.0063(6) 0.0099(6) C24 0.0239(7) 0.0199(7) 0.0172(6) -0.0024(5) 0.0067(5) 0.0040(5) C25 0.0230(7) 0.0205(7) 0.0157(6) -0.0005(5) 0.0085(5) 0.0020(5) C26 0.0334(8) 0.0487(10) 0.0229(7) -0.0036(7) 0.0164(6) -0.0059(7) C27 0.0372(8) 0.0217(7) 0.0245(7) -0.0044(6) 0.0097(6) 0.0053(6) C28 0.0317(7) 0.0287(8) 0.0154(6) 0.0004(5) 0.0067(6) 0.0059(6) C29 0.0648(12) 0.0401(10) 0.0200(8) -0.0043(7) -0.0072(7) 0.0115(9) C30 0.0313(7) 0.0156(7) 0.0272(7) 0.0004(5) 0.0040(6) 0.0013(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 C2 1.3115(18) . ? N1 N6 1.3719(15) . ? C2 N3 1.3722(17) . ? C2 S2 1.7537(13) . ? S2 C29 1.7993(17) . ? N3 C4 1.3155(17) . ? C4 C5 1.4217(18) . ? C4 S4 1.7363(13) . ? S4 C30 1.8004(14) . ? C5 N7 1.3260(17) . ? C5 N6 1.3793(16) . ? N6 C9 1.3688(17) . ? N7 C8 1.3670(17) . ? C8 C9 1.3796(19) . ? C8 H8A 0.9500 . ? C9 C10 1.4892(18) . ? C10 C11 1.5230(18) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 O12 1.4295(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? O12 Si12 1.6474(9) . ? Si12 C13 1.8759(14) . ? Si12 C19 1.8778(13) . ? Si12 C25 1.8934(13) . ? C13 C18 1.4011(19) . ? C13 C14 1.4028(19) . ? C14 C15 1.3891(19) . ? C14 H14A 0.9500 . ? C15 C16 1.390(2) . ? C15 H15A 0.9500 . ? C16 C17 1.382(2) . ? C16 H16A 0.9500 . ? C17 C18 1.392(2) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C24 1.3989(19) . ? C19 C20 1.4007(19) . ? C20 C21 1.388(2) . ? C20 H20A 0.9500 . ? C21 C22 1.385(2) . ? C21 H21A 0.9500 . ? C22 C23 1.382(2) . ? C22 H22A 0.9500 . ? C23 C24 1.3935(19) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C27 1.5349(19) . ? C25 C26 1.5342(18) . ? C25 C28 1.5376(18) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? 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 C2 N1 N6 111.91(11) . . ? N1 C2 N3 129.36(12) . . ? N1 C2 S2 119.02(10) . . ? N3 C2 S2 111.63(10) . . ? C2 S2 C29 100.63(7) . . ? C4 N3 C2 116.72(11) . . ? N3 C4 C5 120.61(12) . . ? N3 C4 S4 122.00(10) . . ? C5 C4 S4 117.39(10) . . ? C4 S4 C30 100.44(6) . . ? N7 C5 N6 111.58(11) . . ? N7 C5 C4 132.19(12) . . ? N6 C5 C4 116.17(11) . . ? C9 N6 N1 126.92(11) . . ? C9 N6 C5 107.95(10) . . ? N1 N6 C5 125.13(11) . . ? C5 N7 C8 103.85(10) . . ? N7 C8 C9 112.96(11) . . ? N7 C8 H8A 123.5 . . ? C9 C8 H8A 123.5 . . ? N6 C9 C8 103.67(11) . . ? N6 C9 C10 123.84(12) . . ? C8 C9 C10 132.49(12) . . ? C9 C10 C11 113.26(10) . . ? C9 C10 H10A 108.9 . . ? C11 C10 H10A 108.9 . . ? C9 C10 H10B 108.9 . . ? C11 C10 H10B 108.9 . . ? H10A C10 H10B 107.7 . . ? O12 C11 C10 109.23(10) . . ? O12 C11 H11A 109.8 . . ? C10 C11 H11A 109.8 . . ? O12 C11 H11B 109.8 . . ? C10 C11 H11B 109.8 . . ? H11A C11 H11B 108.3 . . ? C11 O12 Si12 123.49(8) . . ? O12 Si12 C13 108.57(5) . . ? O12 Si12 C19 109.04(5) . . ? C13 Si12 C19 108.45(6) . . ? O12 Si12 C25 104.24(5) . . ? C13 Si12 C25 114.60(6) . . ? C19 Si12 C25 111.73(6) . . ? C18 C13 C14 117.18(12) . . ? C18 C13 Si12 121.84(10) . . ? C14 C13 Si12 120.78(10) . . ? C15 C14 C13 121.56(13) . . ? C15 C14 H14A 119.2 . . ? C13 C14 H14A 119.2 . . ? C14 C15 C16 119.81(13) . . ? C14 C15 H15A 120.1 . . ? C16 C15 H15A 120.1 . . ? C17 C16 C15 119.99(13) . . ? C17 C16 H16A 120.0 . . ? C15 C16 H16A 120.0 . . ? C16 C17 C18 119.87(13) . . ? C16 C17 H17A 120.1 . . ? C18 C17 H17A 120.1 . . ? C17 C18 C13 121.57(13) . . ? C17 C18 H18A 119.2 . . ? C13 C18 H18A 119.2 . . ? C24 C19 C20 117.25(12) . . ? C24 C19 Si12 120.39(10) . . ? C20 C19 Si12 122.36(10) . . ? C21 C20 C19 121.40(13) . . ? C21 C20 H20A 119.3 . . ? C19 C20 H20A 119.3 . . ? C22 C21 C20 120.22(13) . . ? C22 C21 H21A 119.9 . . ? C20 C21 H21A 119.9 . . ? C23 C22 C21 119.67(13) . . ? C23 C22 H22A 120.2 . . ? C21 C22 H22A 120.2 . . ? C22 C23 C24 119.99(13) . . ? C22 C23 H23A 120.0 . . ? C24 C23 H23A 120.0 . . ? C23 C24 C19 121.47(13) . . ? C23 C24 H24A 119.3 . . ? C19 C24 H24A 119.3 . . ? C27 C25 C26 109.09(11) . . ? C27 C25 C28 108.18(11) . . ? C26 C25 C28 109.70(11) . . ? C27 C25 Si12 107.59(9) . . ? C26 C25 Si12 110.85(9) . . ? C28 C25 Si12 111.34(9) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? S2 C29 H29A 109.5 . . ? S2 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? S2 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? S4 C30 H30A 109.5 . . ? S4 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? S4 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? 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 N6 N1 C2 N3 -1.22(19) . . . . ? N6 N1 C2 S2 178.28(8) . . . . ? N1 C2 S2 C29 -2.91(13) . . . . ? N3 C2 S2 C29 176.67(11) . . . . ? N1 C2 N3 C4 3.3(2) . . . . ? S2 C2 N3 C4 -176.27(9) . . . . ? C2 N3 C4 C5 -1.93(17) . . . . ? C2 N3 C4 S4 177.71(9) . . . . ? N3 C4 S4 C30 2.41(12) . . . . ? C5 C4 S4 C30 -177.93(10) . . . . ? N3 C4 C5 N7 -177.74(13) . . . . ? S4 C4 C5 N7 2.59(19) . . . . ? N3 C4 C5 N6 -0.88(18) . . . . ? S4 C4 C5 N6 179.46(8) . . . . ? C2 N1 N6 C9 178.32(11) . . . . ? C2 N1 N6 C5 -2.14(16) . . . . ? N7 C5 N6 C9 0.26(14) . . . . ? C4 C5 N6 C9 -177.25(10) . . . . ? N7 C5 N6 N1 -179.36(10) . . . . ? C4 C5 N6 N1 3.14(17) . . . . ? N6 C5 N7 C8 -0.30(13) . . . . ? C4 C5 N7 C8 176.68(13) . . . . ? C5 N7 C8 C9 0.23(14) . . . . ? N1 N6 C9 C8 179.51(11) . . . . ? C5 N6 C9 C8 -0.10(13) . . . . ? N1 N6 C9 C10 0.47(19) . . . . ? C5 N6 C9 C10 -179.14(11) . . . . ? N7 C8 C9 N6 -0.08(14) . . . . ? N7 C8 C9 C10 178.83(12) . . . . ? N6 C9 C10 C11 75.53(15) . . . . ? C8 C9 C10 C11 -103.20(16) . . . . ? C9 C10 C11 O12 60.64(14) . . . . ? C10 C11 O12 Si12 -141.82(9) . . . . ? C11 O12 Si12 C13 43.97(10) . . . . ? C11 O12 Si12 C19 -74.01(10) . . . . ? C11 O12 Si12 C25 166.54(9) . . . . ? O12 Si12 C13 C18 -110.94(11) . . . . ? C19 Si12 C13 C18 7.41(12) . . . . ? C25 Si12 C13 C18 133.00(10) . . . . ? O12 Si12 C13 C14 63.73(11) . . . . ? C19 Si12 C13 C14 -177.92(10) . . . . ? C25 Si12 C13 C14 -52.33(12) . . . . ? C18 C13 C14 C15 -0.83(18) . . . . ? Si12 C13 C14 C15 -175.74(10) . . . . ? C13 C14 C15 C16 1.21(19) . . . . ? C14 C15 C16 C17 -0.5(2) . . . . ? C15 C16 C17 C18 -0.6(2) . . . . ? C16 C17 C18 C13 0.9(2) . . . . ? C14 C13 C18 C17 -0.25(19) . . . . ? Si12 C13 C18 C17 174.60(10) . . . . ? O12 Si12 C19 C24 -3.60(12) . . . . ? C13 Si12 C19 C24 -121.66(11) . . . . ? C25 Si12 C19 C24 111.09(11) . . . . ? O12 Si12 C19 C20 176.97(11) . . . . ? C13 Si12 C19 C20 58.91(12) . . . . ? C25 Si12 C19 C20 -68.34(13) . . . . ? C24 C19 C20 C21 -0.6(2) . . . . ? Si12 C19 C20 C21 178.84(11) . . . . ? C19 C20 C21 C22 0.9(2) . . . . ? C20 C21 C22 C23 -0.5(2) . . . . ? C21 C22 C23 C24 -0.2(2) . . . . ? C22 C23 C24 C19 0.5(2) . . . . ? C20 C19 C24 C23 -0.10(19) . . . . ? Si12 C19 C24 C23 -179.56(10) . . . . ? O12 Si12 C25 C27 63.69(10) . . . . ? C13 Si12 C25 C27 -177.78(9) . . . . ? C19 Si12 C25 C27 -53.92(11) . . . . ? O12 Si12 C25 C26 -177.10(10) . . . . ? C13 Si12 C25 C26 -58.57(11) . . . . ? C19 Si12 C25 C26 65.28(11) . . . . ? O12 Si12 C25 C28 -54.69(10) . . . . ? C13 Si12 C25 C28 63.84(11) . . . . ? C19 Si12 C25 C28 -172.30(9) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.321 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.039