# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Weiying Lin.' 'Bingbing Chen.' 'Wensha Gao.' 'Lingliang Long.' 'Wen Tan.' _publ_contact_author_name 'Weiying Lin' _publ_contact_author_email WEIYINGLIN@HNU.CN _publ_section_title ; Fluorescence turn-on detection of Cu2+ in water samples and living cells based on the unprecedented copper-mediated dihydrorosamine oxidation reaction ; # Attachment 'cd29202_Lin.cif' data_cd29202Lin _database_code_depnum_ccdc_archive 'CCDC 748393' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H52 N2 O2 Si' _chemical_formula_weight 572.89 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' _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 19.8209(19) _cell_length_b 13.1032(12) _cell_length_c 13.9853(13) _cell_angle_alpha 90.00 _cell_angle_beta 108.316(2) _cell_angle_gamma 90.00 _cell_volume 3448.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1823 _cell_measurement_theta_min 4.329 _cell_measurement_theta_max 37.432 _exptl_crystal_description prismatic _exptl_crystal_colour purple _exptl_crystal_size_max 0.415 _exptl_crystal_size_mid 0.323 _exptl_crystal_size_min 0.140 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.104 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 0.100 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8238 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17917 _diffrn_reflns_av_R_equivalents 0.1102 _diffrn_reflns_av_sigmaI/netI 0.1188 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_theta_max 25.50 _reflns_number_total 6406 _reflns_number_gt 2743 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1172P)^2^+0.0000P] 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 6406 _refine_ls_number_parameters 375 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1507 _refine_ls_R_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.2303 _refine_ls_wR_factor_gt 0.1948 _refine_ls_goodness_of_fit_ref 0.859 _refine_ls_restrained_S_all 0.977 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Si Si 0.23880(8) 0.44062(9) 0.48394(8) 0.0674(5) Uani 1 1 d . . . O1 O 0.25824(16) 0.5227(2) 1.00177(19) 0.0737(9) Uani 1 1 d . . . O2 O 0.26676(16) 0.48249(18) 0.60164(18) 0.0689(9) Uani 1 1 d . . . N1 N 0.4848(3) 0.3667(4) 1.0978(4) 0.1145(17) Uani 1 1 d D . . N2 N 0.0195(2) 0.6247(3) 0.9564(3) 0.0833(12) Uani 1 1 d . . . C1 C 0.3086(2) 0.4760(3) 0.9685(3) 0.0582(11) Uani 1 1 d . . . C2 C 0.3687(3) 0.4455(3) 1.0437(3) 0.0718(13) Uani 1 1 d . . . H2 H 0.3719 0.4574 1.1105 0.086 Uiso 1 1 calc R . . C3 C 0.4242(3) 0.3977(4) 1.0221(4) 0.0793(14) Uani 1 1 d . . . C4 C 0.4160(3) 0.3808(4) 0.9193(4) 0.0843(15) Uani 1 1 d . . . H4 H 0.4518 0.3480 0.9011 0.101 Uiso 1 1 calc R . . C5 C 0.3555(2) 0.4127(3) 0.8459(3) 0.0682(12) Uani 1 1 d . . . H5 H 0.3516 0.4007 0.7788 0.082 Uiso 1 1 calc R . . C6 C 0.3002(2) 0.4614(3) 0.8672(3) 0.0537(10) Uani 1 1 d . . . C7 C 0.2351(2) 0.5015(3) 0.7868(3) 0.0509(10) Uani 1 1 d . . . H7 H 0.2169 0.4467 0.7377 0.061 Uiso 1 1 calc R . . C8 C 0.1781(2) 0.5287(3) 0.8312(3) 0.0498(10) Uani 1 1 d . . . C9 C 0.1080(2) 0.5472(3) 0.7731(3) 0.0638(12) Uani 1 1 d . . . H10 H 0.0956 0.5377 0.7038 0.077 Uiso 1 1 calc R . . C10 C 0.0564(2) 0.5785(3) 0.8121(3) 0.0689(12) Uani 1 1 d . . . H11 H 0.0105 0.5899 0.7692 0.083 Uiso 1 1 calc R . . C11 C 0.0716(2) 0.5939(3) 0.9166(3) 0.0640(11) Uani 1 1 d . . . C12 C 0.1407(3) 0.5741(3) 0.9752(3) 0.0635(12) Uani 1 1 d . . . H12 H 0.1534 0.5829 1.0446 0.076 Uiso 1 1 calc R . . C13 C 0.1915(2) 0.5416(3) 0.9334(3) 0.0568(11) Uani 1 1 d . . . C14 C 0.2554(2) 0.5919(3) 0.7313(3) 0.0494(10) Uani 1 1 d . . . C15 C 0.2720(2) 0.5790(3) 0.6432(3) 0.0571(11) Uani 1 1 d . . . C16 C 0.2947(3) 0.6613(3) 0.5985(3) 0.0796(14) Uani 1 1 d . . . H16 H 0.3062 0.6516 0.5396 0.096 Uiso 1 1 calc R . . C17 C 0.3001(3) 0.7566(3) 0.6405(4) 0.0768(14) Uani 1 1 d . . . H17 H 0.3157 0.8113 0.6105 0.092 Uiso 1 1 calc R . . C18 C 0.2829(3) 0.7710(3) 0.7254(4) 0.0767(14) Uani 1 1 d . . . H18 H 0.2858 0.8360 0.7531 0.092 Uiso 1 1 calc R . . C19 C 0.2608(2) 0.6893(3) 0.7718(3) 0.0645(12) Uani 1 1 d . . . H19 H 0.2496 0.7002 0.8307 0.077 Uiso 1 1 calc R . . C20 C 0.2294(4) 0.3001(3) 0.4994(4) 0.126(3) Uani 1 1 d . . . H20 H 0.2734 0.2783 0.4874 0.151 Uiso 1 1 calc R . . C21 C 0.1779(4) 0.2463(4) 0.4123(5) 0.133(2) Uani 1 1 d . . . H21A H 0.1846 0.1739 0.4205 0.199 Uiso 1 1 calc R . . H21B H 0.1857 0.2671 0.3508 0.199 Uiso 1 1 calc R . . H21C H 0.1302 0.2633 0.4096 0.199 Uiso 1 1 calc R . . C22 C 0.2418(4) 0.2564(4) 0.5939(5) 0.152(3) Uani 1 1 d . . . H22A H 0.2064 0.2794 0.6225 0.229 Uiso 1 1 calc R . . H22B H 0.2880 0.2763 0.6369 0.229 Uiso 1 1 calc R . . H22C H 0.2397 0.1835 0.5876 0.229 Uiso 1 1 calc R . . C23 C 0.3051(3) 0.4720(4) 0.4193(4) 0.1003(18) Uani 1 1 d . . . H23 H 0.3033 0.5461 0.4094 0.120 Uiso 1 1 calc R . . C24 C 0.3811(4) 0.4460(6) 0.4834(6) 0.157(3) Uani 1 1 d . . . H24A H 0.3836 0.3754 0.5027 0.235 Uiso 1 1 calc R . . H24B H 0.3946 0.4880 0.5426 0.235 Uiso 1 1 calc R . . H24C H 0.4129 0.4582 0.4450 0.235 Uiso 1 1 calc R . . C25 C 0.2859(4) 0.4227(5) 0.3128(5) 0.161(3) Uani 1 1 d . . . H25A H 0.3226 0.4376 0.2835 0.241 Uiso 1 1 calc R . . H25B H 0.2415 0.4500 0.2707 0.241 Uiso 1 1 calc R . . H25C H 0.2817 0.3501 0.3184 0.241 Uiso 1 1 calc R . . C26 C 0.1505(3) 0.4985(4) 0.4146(4) 0.0908(16) Uani 1 1 d . . . H26 H 0.1311 0.4564 0.3542 0.109 Uiso 1 1 calc R . . C27 C 0.1518(4) 0.6069(5) 0.3765(5) 0.146(3) Uani 1 1 d . . . H27A H 0.1040 0.6296 0.3437 0.219 Uiso 1 1 calc R . . H27B H 0.1781 0.6084 0.3294 0.219 Uiso 1 1 calc R . . H27C H 0.1740 0.6511 0.4322 0.219 Uiso 1 1 calc R . . C28 C 0.0960(3) 0.4903(5) 0.4729(5) 0.119(2) Uani 1 1 d . . . H28A H 0.1123 0.5298 0.5336 0.179 Uiso 1 1 calc R . . H28B H 0.0912 0.4202 0.4895 0.179 Uiso 1 1 calc R . . H28C H 0.0509 0.5159 0.4317 0.179 Uiso 1 1 calc R . . C29 C 0.5483(3) 0.3357(4) 1.0736(5) 0.118(2) Uani 1 1 d . . . H29A H 0.5498 0.3711 1.0133 0.142 Uiso 1 1 calc R . . H29B H 0.5903 0.3548 1.1283 0.142 Uiso 1 1 calc R . . C30 C 0.5485(3) 0.2269(5) 1.0574(5) 0.135(2) Uani 1 1 d . . . H30A H 0.5528 0.1919 1.1194 0.203 Uiso 1 1 calc R . . H30B H 0.5878 0.2091 1.0346 0.203 Uiso 1 1 calc R . . H30C H 0.5049 0.2071 1.0075 0.203 Uiso 1 1 calc R . . C31 C 0.4851(4) 0.3561(7) 1.2097(6) 0.212(5) Uani 1 1 d D . . H31A H 0.4388 0.3352 1.2123 0.266 Uiso 1 1 calc R . . H31B H 0.5202 0.3063 1.2457 0.266 Uiso 1 1 calc R . . C32 C 0.5032(7) 0.4567(10) 1.2526(9) 0.217(6) Uiso 1 1 d D . . H32A H 0.5527 0.4696 1.2634 0.301 Uiso 1 1 calc R . . H32B H 0.4936 0.4605 1.3157 0.301 Uiso 1 1 calc R . . H32C H 0.4752 0.5068 1.2071 0.301 Uiso 1 1 calc R . . C33 C -0.0497(3) 0.6610(4) 0.8926(4) 0.0941(16) Uani 1 1 d . . . H33A H -0.0821 0.6615 0.9322 0.113 Uiso 1 1 calc R . . H33B H -0.0681 0.6126 0.8382 0.113 Uiso 1 1 calc R . . C34 C -0.0502(3) 0.7661(4) 0.8473(4) 0.118(2) Uani 1 1 d . . . H34A H -0.0363 0.8159 0.9002 0.177 Uiso 1 1 calc R . . H34B H -0.0972 0.7814 0.8037 0.177 Uiso 1 1 calc R . . H34C H -0.0175 0.7676 0.8093 0.177 Uiso 1 1 calc R . . C35 C 0.0342(3) 0.6362(4) 1.0663(4) 0.0948(16) Uani 1 1 d . . . H35A H -0.0099 0.6300 1.0821 0.114 Uiso 1 1 calc R . . H35B H 0.0656 0.5816 1.1008 0.114 Uiso 1 1 calc R . . C36 C 0.0670(4) 0.7337(4) 1.1028(5) 0.120(2) Uani 1 1 d . . . H36A H 0.1054 0.7459 1.0763 0.181 Uiso 1 1 calc R . . H36B H 0.0848 0.7326 1.1750 0.181 Uiso 1 1 calc R . . H36C H 0.0323 0.7870 1.0811 0.181 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 Si 0.1044(11) 0.0500(7) 0.0496(7) -0.0009(5) 0.0266(7) 0.0083(6) O1 0.081(2) 0.080(2) 0.0482(17) -0.0122(14) 0.0034(16) 0.0253(17) O2 0.115(3) 0.0439(15) 0.0510(16) -0.0018(12) 0.0304(16) -0.0007(15) N1 0.091(4) 0.145(4) 0.089(4) 0.010(3) 0.001(3) 0.057(3) N2 0.087(3) 0.105(3) 0.064(3) -0.008(2) 0.032(2) 0.015(2) C1 0.072(3) 0.045(2) 0.054(3) -0.0014(18) 0.014(2) 0.012(2) C2 0.084(4) 0.073(3) 0.050(3) 0.000(2) 0.009(2) 0.021(3) C3 0.078(4) 0.079(3) 0.072(3) 0.008(3) 0.012(3) 0.016(3) C4 0.089(4) 0.089(4) 0.080(4) 0.017(3) 0.034(3) 0.031(3) C5 0.078(3) 0.069(3) 0.058(3) 0.010(2) 0.022(2) 0.016(3) C6 0.067(3) 0.042(2) 0.051(3) 0.0056(17) 0.017(2) 0.005(2) C7 0.064(3) 0.044(2) 0.043(2) -0.0031(17) 0.014(2) -0.0036(19) C8 0.063(3) 0.044(2) 0.041(2) -0.0028(16) 0.014(2) -0.0016(19) C9 0.072(3) 0.073(3) 0.045(2) -0.006(2) 0.016(2) -0.001(2) C10 0.059(3) 0.090(3) 0.055(3) -0.005(2) 0.015(2) 0.007(2) C11 0.070(3) 0.065(3) 0.058(3) -0.007(2) 0.023(3) 0.004(2) C12 0.085(4) 0.062(3) 0.042(2) -0.0060(19) 0.018(2) 0.011(2) C13 0.069(3) 0.048(2) 0.048(3) -0.0042(18) 0.012(2) 0.003(2) C14 0.058(3) 0.038(2) 0.049(2) 0.0004(17) 0.0107(19) 0.0017(18) C15 0.077(3) 0.040(2) 0.051(2) 0.0000(18) 0.017(2) -0.001(2) C16 0.120(4) 0.058(3) 0.071(3) 0.006(2) 0.044(3) -0.009(3) C17 0.099(4) 0.048(3) 0.083(4) 0.009(2) 0.028(3) -0.009(2) C18 0.091(4) 0.041(2) 0.089(4) -0.004(2) 0.016(3) -0.002(2) C19 0.078(3) 0.051(3) 0.063(3) -0.004(2) 0.019(2) 0.004(2) C20 0.208(7) 0.052(3) 0.081(4) 0.003(3) -0.006(4) -0.022(4) C21 0.176(7) 0.075(4) 0.119(5) -0.033(3) 0.005(4) -0.010(4) C22 0.261(9) 0.066(4) 0.102(5) 0.010(3) 0.017(5) -0.030(5) C23 0.139(6) 0.085(4) 0.091(4) -0.001(3) 0.055(4) 0.021(3) C24 0.118(6) 0.156(7) 0.215(8) 0.035(6) 0.080(6) 0.034(5) C25 0.263(10) 0.151(6) 0.114(5) -0.030(4) 0.126(6) -0.005(6) C26 0.123(5) 0.078(3) 0.070(3) 0.004(3) 0.028(3) 0.014(3) C27 0.155(7) 0.125(5) 0.159(6) 0.070(5) 0.052(5) 0.052(5) C28 0.117(5) 0.124(5) 0.126(5) 0.005(4) 0.051(4) 0.011(4) C29 0.093(5) 0.091(4) 0.138(5) 0.008(4) -0.011(4) 0.014(4) C30 0.128(6) 0.113(5) 0.145(6) -0.015(4) 0.016(4) 0.001(4) C31 0.141(7) 0.258(11) 0.157(8) -0.109(7) -0.068(5) 0.143(7) C33 0.074(4) 0.133(5) 0.082(4) -0.021(3) 0.034(3) 0.005(3) C34 0.135(6) 0.102(4) 0.108(5) 0.003(4) 0.024(4) 0.012(4) C35 0.107(4) 0.086(4) 0.103(4) -0.005(3) 0.049(3) 0.010(3) C36 0.155(6) 0.080(4) 0.117(5) -0.009(3) 0.029(4) 0.013(4) _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 Si O2 1.657(3) . ? Si C23 1.859(6) . ? Si C20 1.870(5) . ? Si C26 1.874(5) . ? O1 C1 1.371(5) . ? O1 C13 1.390(5) . ? O2 C15 1.383(4) . ? N1 C3 1.389(6) . ? N1 C29 1.460(7) . ? N1 C31 1.569(9) . ? N2 C11 1.380(5) . ? N2 C33 1.461(6) . ? N2 C35 1.479(6) . ? C1 C2 1.378(6) . ? C1 C6 1.386(5) . ? C2 C3 1.380(6) . ? C2 H2 0.9300 . ? C3 C4 1.412(6) . ? C4 C5 1.377(6) . ? C4 H4 0.9300 . ? C5 C6 1.379(5) . ? C5 H5 0.9300 . ? C6 C7 1.514(5) . ? C7 C8 1.493(5) . ? C7 C14 1.539(5) . ? C7 H7 0.9800 . ? C8 C13 1.379(5) . ? C8 C9 1.393(5) . ? C9 C10 1.365(6) . ? C9 H10 0.9300 . ? C10 C11 1.410(5) . ? C10 H11 0.9300 . ? C11 C12 1.382(6) . ? C12 C13 1.380(6) . ? C12 H12 0.9300 . ? C14 C15 1.381(5) . ? C14 C19 1.387(5) . ? C15 C16 1.390(5) . ? C16 C17 1.370(6) . ? C16 H16 0.9300 . ? C17 C18 1.347(6) . ? C17 H17 0.9300 . ? C18 C19 1.392(6) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C22 1.390(7) . ? C20 C21 1.498(7) . ? C20 H20 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.530(8) . ? C23 C25 1.558(7) . ? C23 H23 0.9800 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.521(7) . ? C26 C28 1.546(8) . ? C26 H26 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.445(7) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.446(11) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.514(7) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 C36 1.451(7) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? 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 O2 Si C23 110.1(2) . . ? O2 Si C20 103.06(19) . . ? C23 Si C20 112.6(3) . . ? O2 Si C26 110.3(2) . . ? C23 Si C26 110.3(3) . . ? C20 Si C26 110.3(3) . . ? C1 O1 C13 118.9(3) . . ? C15 O2 Si 132.7(2) . . ? C3 N1 C29 120.4(5) . . ? C3 N1 C31 121.2(5) . . ? C29 N1 C31 118.3(4) . . ? C11 N2 C33 121.8(4) . . ? C11 N2 C35 121.4(4) . . ? C33 N2 C35 116.3(4) . . ? O1 C1 C2 114.7(4) . . ? O1 C1 C6 122.9(4) . . ? C2 C1 C6 122.5(4) . . ? C1 C2 C3 121.5(4) . . ? C1 C2 H2 119.2 . . ? C3 C2 H2 119.2 . . ? C2 C3 N1 121.6(5) . . ? C2 C3 C4 116.7(4) . . ? N1 C3 C4 121.7(5) . . ? C5 C4 C3 120.4(4) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 123.0(4) . . ? C4 C5 H5 118.5 . . ? C6 C5 H5 118.5 . . ? C5 C6 C1 115.9(4) . . ? C5 C6 C7 123.3(4) . . ? C1 C6 C7 120.7(4) . . ? C8 C7 C6 110.7(3) . . ? C8 C7 C14 112.2(3) . . ? C6 C7 C14 110.2(3) . . ? C8 C7 H7 107.9 . . ? C6 C7 H7 107.9 . . ? C14 C7 H7 107.9 . . ? C13 C8 C9 114.5(4) . . ? C13 C8 C7 122.4(4) . . ? C9 C8 C7 123.0(3) . . ? C10 C9 C8 123.7(4) . . ? C10 C9 H10 118.2 . . ? C8 C9 H10 118.2 . . ? C9 C10 C11 120.9(4) . . ? C9 C10 H11 119.5 . . ? C11 C10 H11 119.5 . . ? N2 C11 C12 123.0(4) . . ? N2 C11 C10 121.1(4) . . ? C12 C11 C10 115.9(4) . . ? C13 C12 C11 121.7(4) . . ? C13 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? C8 C13 C12 123.3(4) . . ? C8 C13 O1 121.5(4) . . ? C12 C13 O1 115.2(4) . . ? C15 C14 C19 117.9(4) . . ? C15 C14 C7 122.0(3) . . ? C19 C14 C7 120.1(4) . . ? C14 C15 O2 118.6(3) . . ? C14 C15 C16 120.5(4) . . ? O2 C15 C16 120.9(4) . . ? C17 C16 C15 120.5(4) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C18 C17 C16 119.9(4) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C19 120.5(4) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C14 C19 C18 120.8(4) . . ? C14 C19 H19 119.6 . . ? C18 C19 H19 119.6 . . ? C22 C20 C21 116.8(5) . . ? C22 C20 Si 121.4(4) . . ? C21 C20 Si 115.9(4) . . ? C22 C20 H20 98.1 . . ? C21 C20 H20 98.1 . . ? Si C20 H20 98.1 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C25 111.5(5) . . ? C24 C23 Si 112.5(4) . . ? C25 C23 Si 112.1(4) . . ? C24 C23 H23 106.8 . . ? C25 C23 H23 106.8 . . ? Si C23 H23 106.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 C28 109.9(5) . . ? C27 C26 Si 116.3(4) . . ? C28 C26 Si 113.1(4) . . ? C27 C26 H26 105.5 . . ? C28 C26 H26 105.5 . . ? Si C26 H26 105.5 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 N1 110.8(6) . . ? C30 C29 H29A 109.5 . . ? N1 C29 H29A 109.5 . . ? C30 C29 H29B 109.5 . . ? N1 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 N1 104.8(9) . . ? C32 C31 H31A 110.8 . . ? N1 C31 H31A 110.8 . . ? C32 C31 H31B 110.8 . . ? N1 C31 H31B 110.8 . . ? H31A C31 H31B 108.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N2 C33 C34 115.7(5) . . ? N2 C33 H33A 108.4 . . ? C34 C33 H33A 108.4 . . ? N2 C33 H33B 108.4 . . ? C34 C33 H33B 108.4 . . ? H33A C33 H33B 107.4 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 N2 112.0(5) . . ? C36 C35 H35A 109.2 . . ? N2 C35 H35A 109.2 . . ? C36 C35 H35B 109.2 . . ? N2 C35 H35B 109.2 . . ? H35A C35 H35B 107.9 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 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 C23 Si O2 C15 73.0(4) . . . . ? C20 Si O2 C15 -166.7(4) . . . . ? C26 Si O2 C15 -49.0(4) . . . . ? C13 O1 C1 C2 -169.9(4) . . . . ? C13 O1 C1 C6 10.8(6) . . . . ? O1 C1 C2 C3 -179.7(4) . . . . ? C6 C1 C2 C3 -0.4(7) . . . . ? C1 C2 C3 N1 -179.9(5) . . . . ? C1 C2 C3 C4 -0.6(7) . . . . ? C29 N1 C3 C2 -167.4(5) . . . . ? C31 N1 C3 C2 17.3(8) . . . . ? C29 N1 C3 C4 13.3(8) . . . . ? C31 N1 C3 C4 -161.9(6) . . . . ? C2 C3 C4 C5 0.9(7) . . . . ? N1 C3 C4 C5 -179.8(5) . . . . ? C3 C4 C5 C6 -0.3(7) . . . . ? C4 C5 C6 C1 -0.7(6) . . . . ? C4 C5 C6 C7 176.8(4) . . . . ? O1 C1 C6 C5 -179.7(4) . . . . ? C2 C1 C6 C5 1.1(6) . . . . ? O1 C1 C6 C7 2.8(6) . . . . ? C2 C1 C6 C7 -176.5(4) . . . . ? C5 C6 C7 C8 167.3(4) . . . . ? C1 C6 C7 C8 -15.4(5) . . . . ? C5 C6 C7 C14 -68.0(5) . . . . ? C1 C6 C7 C14 109.3(4) . . . . ? C6 C7 C8 C13 16.4(5) . . . . ? C14 C7 C8 C13 -107.1(4) . . . . ? C6 C7 C8 C9 -166.3(3) . . . . ? C14 C7 C8 C9 70.2(5) . . . . ? C13 C8 C9 C10 1.8(6) . . . . ? C7 C8 C9 C10 -175.6(4) . . . . ? C8 C9 C10 C11 -0.3(7) . . . . ? C33 N2 C11 C12 169.8(4) . . . . ? C35 N2 C11 C12 -1.5(7) . . . . ? C33 N2 C11 C10 -11.6(7) . . . . ? C35 N2 C11 C10 177.0(4) . . . . ? C9 C10 C11 N2 -179.4(4) . . . . ? C9 C10 C11 C12 -0.8(6) . . . . ? N2 C11 C12 C13 178.8(4) . . . . ? C10 C11 C12 C13 0.2(6) . . . . ? C9 C8 C13 C12 -2.5(6) . . . . ? C7 C8 C13 C12 175.0(4) . . . . ? C9 C8 C13 O1 177.8(3) . . . . ? C7 C8 C13 O1 -4.7(5) . . . . ? C11 C12 C13 C8 1.5(6) . . . . ? C11 C12 C13 O1 -178.7(4) . . . . ? C1 O1 C13 C8 -9.8(5) . . . . ? C1 O1 C13 C12 170.4(3) . . . . ? C8 C7 C14 C15 -142.5(4) . . . . ? C6 C7 C14 C15 93.7(4) . . . . ? C8 C7 C14 C19 40.6(5) . . . . ? C6 C7 C14 C19 -83.2(4) . . . . ? C19 C14 C15 O2 -179.8(3) . . . . ? C7 C14 C15 O2 3.2(6) . . . . ? C19 C14 C15 C16 1.2(6) . . . . ? C7 C14 C15 C16 -175.8(4) . . . . ? Si O2 C15 C14 141.1(3) . . . . ? Si O2 C15 C16 -39.9(6) . . . . ? C14 C15 C16 C17 -0.7(7) . . . . ? O2 C15 C16 C17 -179.7(4) . . . . ? C15 C16 C17 C18 -0.5(7) . . . . ? C16 C17 C18 C19 1.1(7) . . . . ? C15 C14 C19 C18 -0.6(6) . . . . ? C7 C14 C19 C18 176.5(4) . . . . ? C17 C18 C19 C14 -0.6(7) . . . . ? O2 Si C20 C22 3.0(7) . . . . ? C23 Si C20 C22 121.5(7) . . . . ? C26 Si C20 C22 -114.7(6) . . . . ? O2 Si C20 C21 155.1(5) . . . . ? C23 Si C20 C21 -86.3(6) . . . . ? C26 Si C20 C21 37.4(7) . . . . ? O2 Si C23 C24 46.3(5) . . . . ? C20 Si C23 C24 -68.1(5) . . . . ? C26 Si C23 C24 168.2(4) . . . . ? O2 Si C23 C25 173.0(4) . . . . ? C20 Si C23 C25 58.6(5) . . . . ? C26 Si C23 C25 -65.1(5) . . . . ? O2 Si C26 C27 79.6(5) . . . . ? C23 Si C26 C27 -42.1(5) . . . . ? C20 Si C26 C27 -167.2(4) . . . . ? O2 Si C26 C28 -49.0(4) . . . . ? C23 Si C26 C28 -170.8(4) . . . . ? C20 Si C26 C28 64.2(5) . . . . ? C3 N1 C29 C30 -92.4(6) . . . . ? C31 N1 C29 C30 83.0(7) . . . . ? C3 N1 C31 C32 -87.2(9) . . . . ? C29 N1 C31 C32 97.5(8) . . . . ? C11 N2 C33 C34 -73.0(6) . . . . ? C35 N2 C33 C34 98.8(5) . . . . ? C11 N2 C35 C36 82.4(6) . . . . ? C33 N2 C35 C36 -89.4(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.530 _refine_diff_density_min -0.320 _refine_diff_density_rms 0.061