Yongjun Tang, Lev N. Zakharov, Arnold L. Rheingold, and Richard A. Kemp: Synthesis and Structural Characterization of Magnesium Amide Complexes Containing ŠN[(R)(SiMe3)] Ligands #=========================================================================== data_Compound_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H52 Mg N6 Si2' _chemical_formula_weight 529.23 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' 'Mg' 'Mg' 0.0486 0.0363 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.064(2) _cell_length_b 11.9434(9) _cell_length_c 17.9159(13) _cell_angle_alpha 90.00 _cell_angle_beta 99.4750(10) _cell_angle_gamma 90.00 _cell_volume 6556.3(8) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6785 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.39 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.072 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2320 _exptl_absorpt_coefficient_mu 0.151 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.895 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 20359 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 27.52 _reflns_number_total 7477 _reflns_number_gt 5523 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0718P)^2^+0.9443P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7477 _refine_ls_number_parameters 524 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.1268 _refine_ls_wR_factor_gt 0.1150 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.001 _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 Mg1 Mg 0.123664(17) 0.62612(5) 0.16894(3) 0.01890(14) Uani 1 1 d . . . Si1 Si 0.146762(17) 0.37329(4) 0.22003(3) 0.03377(15) Uani 1 1 d . . . Si2 Si 0.138335(16) 0.85475(4) 0.27204(3) 0.02529(13) Uani 1 1 d . . . N1 N 0.07890(5) 0.71215(12) 0.08315(8) 0.0229(3) Uani 1 1 d . . . N2 N -0.01778(6) 0.87672(15) -0.06872(10) 0.0446(5) Uani 1 1 d . . . N3 N 0.18007(5) 0.62933(12) 0.11335(8) 0.0233(3) Uani 1 1 d . . . N4 N 0.28646(4) 0.56491(13) 0.00258(8) 0.0249(3) Uani 1 1 d . . . N5 N 0.11100(4) 0.46077(12) 0.16833(8) 0.0223(3) Uani 1 1 d . . . N6 N 0.12455(5) 0.71872(11) 0.26247(8) 0.0220(3) Uani 1 1 d . . . C1 C 0.08135(6) 0.72295(16) 0.00929(10) 0.0273(4) Uani 1 1 d . . . C2 C 0.05133(7) 0.77745(17) -0.04230(11) 0.0327(5) Uani 1 1 d . . . C3 C 0.01414(6) 0.82467(16) -0.01972(11) 0.0326(5) Uani 1 1 d . . . C4 C 0.01148(6) 0.81507(16) 0.05744(11) 0.0290(4) Uani 1 1 d . . . C5 C 0.04371(6) 0.76045(15) 0.10489(10) 0.0244(4) Uani 1 1 d . . . C6 C -0.01404(10) 0.8870(3) -0.14776(15) 0.0590(8) Uani 1 1 d . . . C7 C -0.05888(8) 0.9051(2) -0.04480(18) 0.0522(7) Uani 1 1 d . . . C8 C 0.17882(6) 0.55233(16) 0.05792(11) 0.0283(4) Uani 1 1 d . . . C9 C 0.21215(6) 0.53020(16) 0.01930(11) 0.0271(4) Uani 1 1 d . . . C10 C 0.25199(5) 0.58793(14) 0.03745(9) 0.0206(3) Uani 1 1 d . . . C11 C 0.25345(6) 0.66987(15) 0.09459(10) 0.0229(4) Uani 1 1 d . . . C12 C 0.21793(6) 0.68570(14) 0.12950(10) 0.0229(4) Uani 1 1 d . . . C13 C 0.28515(7) 0.46900(18) -0.04778(12) 0.0304(4) Uani 1 1 d . . . C14 C 0.32735(6) 0.62452(19) 0.02416(12) 0.0302(4) Uani 1 1 d . . . C15 C 0.07000(5) 0.40726(15) 0.13353(10) 0.0233(4) Uani 1 1 d . . . C16 C 0.03114(6) 0.45309(19) 0.16546(13) 0.0346(5) Uani 1 1 d . . . C17 C 0.06208(8) 0.41754(19) 0.04801(11) 0.0354(5) Uani 1 1 d . . . C18 C 0.16716(9) 0.2583(2) 0.1631(2) 0.0643(9) Uani 1 1 d . . . C19 C 0.12274(10) 0.3013(3) 0.29763(19) 0.0611(8) Uani 1 1 d . . . C20 C 0.19629(7) 0.45120(19) 0.26667(15) 0.0377(5) Uani 1 1 d . . . C21 C 0.11232(6) 0.65416(18) 0.32581(10) 0.0315(4) Uani 1 1 d . . . C22 C 0.14155(8) 0.6743(3) 0.40118(13) 0.0503(6) Uani 1 1 d . . . C23 C 0.06467(7) 0.6677(2) 0.33341(12) 0.0344(5) Uani 1 1 d . . . C24 C 0.19295(8) 0.8885(2) 0.32995(14) 0.0444(6) Uani 1 1 d . . . C25 C 0.09771(8) 0.94751(19) 0.31107(14) 0.0396(5) Uani 1 1 d . . . C26 C 0.14178(7) 0.91362(17) 0.17659(12) 0.0318(4) Uani 1 1 d . . . H23C H 0.0570(6) 0.7479(19) 0.3429(11) 0.034(6) Uiso 1 1 d . . . H12 H 0.2183(5) 0.7421(15) 0.1693(10) 0.017(4) Uiso 1 1 d . . . H5 H 0.0418(6) 0.7535(15) 0.1579(10) 0.020(4) Uiso 1 1 d . . . H11 H 0.2792(6) 0.7101(16) 0.1134(11) 0.029(5) Uiso 1 1 d . . . H14A H 0.3467(7) 0.6029(18) -0.0079(12) 0.036(6) Uiso 1 1 d . . . H8 H 0.1522(7) 0.5099(17) 0.0470(11) 0.035(5) Uiso 1 1 d . . . H2 H 0.0556(7) 0.7807(18) -0.0907(13) 0.038(6) Uiso 1 1 d . . . H16C H 0.0278(6) 0.5341(19) 0.1544(11) 0.033(5) Uiso 1 1 d . . . H15 H 0.0716(6) 0.3270(17) 0.1458(10) 0.024(5) Uiso 1 1 d . . . H13A H 0.3136(8) 0.4580(19) -0.0621(13) 0.048(6) Uiso 1 1 d . . . H17C H 0.0602(7) 0.500(2) 0.0340(12) 0.040(6) Uiso 1 1 d . . . H1 H 0.1059(7) 0.6892(17) -0.0080(11) 0.033(5) Uiso 1 1 d . . . H23B H 0.0451(7) 0.6511(18) 0.2876(13) 0.041(6) Uiso 1 1 d . . . H17B H 0.0867(8) 0.3811(19) 0.0265(13) 0.049(7) Uiso 1 1 d . . . H9 H 0.2091(7) 0.4741(18) -0.0202(12) 0.039(6) Uiso 1 1 d . . . H14B H 0.3421(6) 0.6016(16) 0.0774(11) 0.028(5) Uiso 1 1 d . . . H21 H 0.1156(6) 0.5671(19) 0.3170(11) 0.037(6) Uiso 1 1 d . . . H4 H -0.0129(7) 0.8444(17) 0.0777(11) 0.032(5) Uiso 1 1 d . . . H25C H 0.0977(8) 0.931(2) 0.3633(15) 0.053(7) Uiso 1 1 d . . . H13C H 0.2765(7) 0.400(2) -0.0245(12) 0.039(6) Uiso 1 1 d . . . H23A H 0.0557(8) 0.619(2) 0.3724(14) 0.052(7) Uiso 1 1 d . . . H13C H 0.2635(7) 0.4781(18) -0.0919(12) 0.037(6) Uiso 1 1 d . . . H14C H 0.3238(7) 0.706(2) 0.0205(12) 0.044(6) Uiso 1 1 d . . . H26C H 0.1623(7) 0.8730(18) 0.1526(12) 0.039(6) Uiso 1 1 d . . . H16B H 0.0348(7) 0.4465(18) 0.2192(13) 0.041(6) Uiso 1 1 d . . . H22C H 0.1728(8) 0.669(2) 0.3967(13) 0.052(7) Uiso 1 1 d . . . H17A H 0.0341(8) 0.3848(19) 0.0219(12) 0.045(6) Uiso 1 1 d . . . H20C H 0.1900(8) 0.521(2) 0.2884(13) 0.054(7) Uiso 1 1 d . . . H24C H 0.2156(8) 0.838(2) 0.3122(13) 0.053(7) Uiso 1 1 d . . . H26B H 0.1519(8) 0.989(2) 0.1835(14) 0.062(7) Uiso 1 1 d . . . H20B H 0.2139(8) 0.406(2) 0.2987(14) 0.055(7) Uiso 1 1 d . . . H26A H 0.1120(9) 0.911(2) 0.1407(14) 0.059(7) Uiso 1 1 d . . . H22B H 0.1359(8) 0.617(2) 0.4387(14) 0.059(7) Uiso 1 1 d . . . H16A H 0.0039(7) 0.4121(19) 0.1437(12) 0.041(6) Uiso 1 1 d . . . H22A H 0.1374(7) 0.766(2) 0.4221(13) 0.047(6) Uiso 1 1 d . . . H20A H 0.2156(8) 0.473(2) 0.2308(15) 0.061(8) Uiso 1 1 d . . . H7C H -0.0712(8) 0.840(2) -0.0236(13) 0.051(7) Uiso 1 1 d . . . H6C H 0.0149(8) 0.918(2) -0.1587(14) 0.059(7) Uiso 1 1 d . . . H19C H 0.0962(9) 0.262(2) 0.2750(16) 0.068(8) Uiso 1 1 d . . . H25B H 0.1056(8) 1.033(2) 0.3093(14) 0.064(8) Uiso 1 1 d . . . H6B H -0.0131(8) 0.814(2) -0.1768(13) 0.050(7) Uiso 1 1 d . . . H18C H 0.1432(9) 0.212(2) 0.1383(15) 0.068(8) Uiso 1 1 d . . . H25A H 0.0659(8) 0.9366(18) 0.2807(12) 0.046(6) Uiso 1 1 d . . . H7B H -0.0787(9) 0.926(2) -0.0886(15) 0.066(8) Uiso 1 1 d . . . H24B H 0.1939(9) 0.872(2) 0.3828(17) 0.073(9) Uiso 1 1 d . . . H7A H -0.0549(9) 0.969(3) -0.0065(16) 0.078(9) Uiso 1 1 d . . . H24A H 0.2021(9) 0.970(3) 0.3183(16) 0.081(9) Uiso 1 1 d . . . H6A H -0.0380(9) 0.935(2) -0.1733(16) 0.076(9) Uiso 1 1 d . . . H18B H 0.1856(9) 0.210(2) 0.1961(15) 0.071(9) Uiso 1 1 d . . . H19B H 0.1436(11) 0.252(3) 0.3192(19) 0.092(11) Uiso 1 1 d . . . H18A H 0.1823(11) 0.287(3) 0.1271(19) 0.094(13) Uiso 1 1 d . . . H19A H 0.1207(12) 0.356(3) 0.337(2) 0.104(13) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0187(3) 0.0184(3) 0.0199(3) -0.0017(2) 0.0041(2) -0.0009(2) Si1 0.0259(3) 0.0210(3) 0.0511(4) 0.0045(2) -0.0033(2) -0.0012(2) Si2 0.0274(3) 0.0241(3) 0.0240(3) -0.0053(2) 0.0032(2) -0.0004(2) N1 0.0233(7) 0.0239(8) 0.0212(8) -0.0007(6) 0.0026(6) -0.0051(6) N2 0.0414(10) 0.0415(11) 0.0436(11) 0.0204(8) -0.0146(8) -0.0100(8) N3 0.0211(7) 0.0236(8) 0.0261(8) -0.0045(6) 0.0068(6) -0.0031(6) N4 0.0205(7) 0.0299(8) 0.0250(8) -0.0002(6) 0.0061(6) -0.0011(6) N5 0.0179(7) 0.0202(7) 0.0283(8) -0.0008(6) 0.0024(6) -0.0026(6) N6 0.0271(7) 0.0213(7) 0.0178(7) 0.0016(6) 0.0044(6) 0.0034(6) C1 0.0273(9) 0.0293(10) 0.0249(10) -0.0009(8) 0.0030(8) -0.0102(8) C2 0.0382(11) 0.0380(11) 0.0203(10) 0.0056(8) -0.0003(8) -0.0183(9) C3 0.0309(10) 0.0267(10) 0.0356(11) 0.0094(8) -0.0082(8) -0.0138(8) C4 0.0245(9) 0.0247(9) 0.0368(11) 0.0052(8) 0.0021(8) -0.0032(8) C5 0.0255(9) 0.0232(9) 0.0235(9) 0.0011(7) 0.0012(8) -0.0036(7) C6 0.0611(17) 0.0614(18) 0.0446(15) 0.0276(13) -0.0205(13) -0.0231(15) C7 0.0366(12) 0.0358(13) 0.0741(18) 0.0167(13) -0.0207(12) -0.0045(10) C8 0.0245(9) 0.0292(10) 0.0327(10) -0.0082(8) 0.0087(8) -0.0092(8) C9 0.0261(9) 0.0271(10) 0.0290(10) -0.0081(8) 0.0076(8) -0.0058(7) C10 0.0204(8) 0.0225(9) 0.0192(8) 0.0043(7) 0.0045(7) 0.0005(7) C11 0.0189(8) 0.0216(9) 0.0270(9) 0.0006(7) 0.0008(7) -0.0036(7) C12 0.0241(9) 0.0189(8) 0.0254(9) -0.0023(7) 0.0034(7) -0.0017(7) C13 0.0282(10) 0.0368(12) 0.0281(10) -0.0039(8) 0.0101(9) 0.0004(8) C14 0.0189(9) 0.0447(13) 0.0274(10) -0.0017(9) 0.0053(8) -0.0040(8) C15 0.0221(8) 0.0212(9) 0.0272(9) -0.0015(7) 0.0056(7) -0.0065(7) C16 0.0244(10) 0.0398(13) 0.0410(13) -0.0084(10) 0.0099(9) -0.0069(9) C17 0.0420(12) 0.0369(12) 0.0274(10) -0.0055(9) 0.0060(9) -0.0171(10) C18 0.0422(14) 0.0282(13) 0.115(3) -0.0199(15) -0.0088(17) 0.0082(11) C19 0.0532(16) 0.0518(17) 0.069(2) 0.0363(15) -0.0184(15) -0.0172(14) C20 0.0291(11) 0.0272(11) 0.0524(14) 0.0038(10) -0.0067(10) 0.0019(9) C21 0.0315(10) 0.0403(12) 0.0250(10) 0.0126(8) 0.0107(8) 0.0047(9) C22 0.0369(12) 0.084(2) 0.0295(12) 0.0239(12) 0.0044(10) 0.0070(12) C23 0.0332(11) 0.0432(13) 0.0287(11) 0.0014(9) 0.0106(9) -0.0033(9) C24 0.0381(12) 0.0533(15) 0.0391(13) -0.0110(11) -0.0020(10) -0.0093(11) C25 0.0480(13) 0.0295(12) 0.0430(13) -0.0092(9) 0.0126(11) 0.0056(10) C26 0.0392(11) 0.0214(10) 0.0362(11) 0.0004(8) 0.0100(10) -0.0010(9) _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 Mg1 N6 2.0040(15) . ? Mg1 N5 2.0134(15) . ? Mg1 N3 2.1537(15) . ? Mg1 N1 2.1560(15) . ? Mg1 Si1 3.2023(8) . ? Si1 N5 1.6867(15) . ? Si1 C20 1.873(2) . ? Si1 C18 1.882(3) . ? Si1 C19 1.889(3) . ? Si2 N6 1.6818(15) . ? Si2 C26 1.868(2) . ? Si2 C24 1.881(2) . ? Si2 C25 1.897(2) . ? N1 C1 1.344(2) . ? N1 C5 1.349(2) . ? N2 C3 1.362(2) . ? N2 C6 1.445(3) . ? N2 C7 1.452(3) . ? N3 C12 1.345(2) . ? N3 C8 1.349(2) . ? N4 C10 1.354(2) . ? N4 C14 1.452(2) . ? N4 C13 1.454(2) . ? N5 C15 1.469(2) . ? N6 C21 1.473(2) . ? C1 C2 1.365(3) . ? C1 H1 0.96(2) . ? C2 C3 1.403(3) . ? C2 H2 0.90(2) . ? C3 C4 1.403(3) . ? C4 C5 1.368(3) . ? C4 H4 0.96(2) . ? C5 H5 0.965(18) . ? C6 H6C 1.02(3) . ? C6 H6B 1.02(3) . ? C6 H6A 0.99(3) . ? C7 H7C 0.97(2) . ? C7 H7B 0.95(3) . ? C7 H7A 1.02(3) . ? C8 C9 1.362(3) . ? C8 H8 0.96(2) . ? C9 C10 1.407(2) . ? C9 H9 0.97(2) . ? C10 C11 1.411(2) . ? C11 C12 1.368(2) . ? C11 H11 0.95(2) . ? C12 H12 0.979(18) . ? C13 H13A 0.97(2) . ? C13 H13C 0.98(2) . ? C13 H13C 0.96(2) . ? C14 H14A 0.93(2) . ? C14 H14B 1.03(2) . ? C14 H14C 0.98(2) . ? C15 C17 1.516(3) . ? C15 C16 1.520(3) . ? C15 H15 0.98(2) . ? C16 H16C 0.99(2) . ? C16 H16B 0.95(2) . ? C16 H16A 1.00(2) . ? C17 H17C 1.02(2) . ? C17 H17B 1.01(2) . ? C17 H17A 1.00(2) . ? C18 H18C 0.97(3) . ? C18 H18B 0.95(3) . ? C18 H18A 0.92(3) . ? C19 H19C 0.98(3) . ? C19 H19B 0.91(3) . ? C19 H19A 0.98(4) . ? C20 H20C 0.95(3) . ? C20 H20B 0.91(3) . ? C20 H20A 0.98(3) . ? C21 C23 1.517(3) . ? C21 C22 1.517(3) . ? C21 H21 1.06(2) . ? C22 H22C 0.99(2) . ? C22 H22B 0.99(3) . ? C22 H22A 1.17(2) . ? C23 H23C 1.01(2) . ? C23 H23B 0.96(2) . ? C23 H23A 0.98(2) . ? C24 H24C 1.02(3) . ? C24 H24B 0.96(3) . ? C24 H24A 1.04(3) . ? C25 H25C 0.96(3) . ? C25 H25B 1.05(3) . ? C25 H25A 1.06(2) . ? C26 H26C 0.96(2) . ? C26 H26B 0.95(3) . ? C26 H26A 1.04(3) . ? 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 N6 Mg1 N5 121.44(6) . . ? N6 Mg1 N3 118.47(6) . . ? N5 Mg1 N3 100.84(6) . . ? N6 Mg1 N1 104.57(6) . . ? N5 Mg1 N1 111.17(6) . . ? N3 Mg1 N1 98.06(6) . . ? N6 Mg1 Si1 108.05(5) . . ? N5 Mg1 Si1 27.25(4) . . ? N3 Mg1 Si1 89.31(4) . . ? N1 Mg1 Si1 137.82(4) . . ? N5 Si1 C20 110.84(9) . . ? N5 Si1 C18 113.85(13) . . ? C20 Si1 C18 106.22(12) . . ? N5 Si1 C19 112.43(11) . . ? C20 Si1 C19 107.02(13) . . ? C18 Si1 C19 106.03(18) . . ? N5 Si1 Mg1 33.13(5) . . ? C20 Si1 Mg1 77.76(7) . . ? C18 Si1 Mg1 127.79(13) . . ? C19 Si1 Mg1 122.83(12) . . ? N6 Si2 C26 108.79(8) . . ? N6 Si2 C24 117.04(10) . . ? C26 Si2 C24 104.00(11) . . ? N6 Si2 C25 115.34(9) . . ? C26 Si2 C25 105.03(11) . . ? C24 Si2 C25 105.42(11) . . ? C1 N1 C5 115.04(15) . . ? C1 N1 Mg1 127.81(12) . . ? C5 N1 Mg1 117.14(12) . . ? C3 N2 C6 120.2(2) . . ? C3 N2 C7 119.90(19) . . ? C6 N2 C7 119.1(2) . . ? C12 N3 C8 114.69(15) . . ? C12 N3 Mg1 131.20(12) . . ? C8 N3 Mg1 113.66(11) . . ? C10 N4 C14 120.08(15) . . ? C10 N4 C13 120.17(15) . . ? C14 N4 C13 119.04(15) . . ? C15 N5 Si1 114.22(11) . . ? C15 N5 Mg1 125.74(11) . . ? Si1 N5 Mg1 119.61(8) . . ? C21 N6 Si2 121.39(12) . . ? C21 N6 Mg1 112.69(12) . . ? Si2 N6 Mg1 125.92(8) . . ? N1 C1 C2 124.68(18) . . ? N1 C1 H1 117.1(12) . . ? C2 C1 H1 118.3(12) . . ? C1 C2 C3 119.96(18) . . ? C1 C2 H2 118.6(14) . . ? C3 C2 H2 121.4(14) . . ? N2 C3 C2 122.97(19) . . ? N2 C3 C4 121.19(19) . . ? C2 C3 C4 115.84(17) . . ? C5 C4 C3 119.72(18) . . ? C5 C4 H4 118.9(12) . . ? C3 C4 H4 121.4(12) . . ? N1 C5 C4 124.72(17) . . ? N1 C5 H5 115.6(11) . . ? C4 C5 H5 119.7(11) . . ? N2 C6 H6C 115.8(14) . . ? N2 C6 H6B 116.1(14) . . ? H6C C6 H6B 97(2) . . ? N2 C6 H6A 109.0(17) . . ? H6C C6 H6A 108(2) . . ? H6B C6 H6A 110(2) . . ? N2 C7 H7C 110.6(14) . . ? N2 C7 H7B 107.5(16) . . ? H7C C7 H7B 107(2) . . ? N2 C7 H7A 111.0(16) . . ? H7C C7 H7A 110(2) . . ? H7B C7 H7A 111(2) . . ? N3 C8 C9 125.02(17) . . ? N3 C8 H8 115.3(12) . . ? C9 C8 H8 119.7(12) . . ? C8 C9 C10 120.03(17) . . ? C8 C9 H9 120.9(12) . . ? C10 C9 H9 119.0(12) . . ? N4 C10 C9 121.75(16) . . ? N4 C10 C11 122.83(15) . . ? C9 C10 C11 115.42(15) . . ? C12 C11 C10 119.70(16) . . ? C12 C11 H11 117.7(12) . . ? C10 C11 H11 122.3(12) . . ? N3 C12 C11 125.10(16) . . ? N3 C12 H12 114.0(10) . . ? C11 C12 H12 120.9(10) . . ? N4 C13 H13A 109.7(14) . . ? N4 C13 H13C 112.2(13) . . ? H13A C13 H13C 109.0(18) . . ? N4 C13 H13C 111.6(13) . . ? H13A C13 H13C 110.1(18) . . ? H13C C13 H13C 104.0(17) . . ? N4 C14 H14A 109.0(13) . . ? N4 C14 H14B 110.7(11) . . ? H14A C14 H14B 105.3(16) . . ? N4 C14 H14C 112.7(13) . . ? H14A C14 H14C 108.0(18) . . ? H14B C14 H14C 110.8(17) . . ? N5 C15 C17 112.27(14) . . ? N5 C15 C16 111.73(15) . . ? C17 C15 C16 110.12(17) . . ? N5 C15 H15 108.7(11) . . ? C17 C15 H15 107.4(11) . . ? C16 C15 H15 106.3(10) . . ? C15 C16 H16C 109.8(11) . . ? C15 C16 H16B 112.3(13) . . ? H16C C16 H16B 106.0(18) . . ? C15 C16 H16A 110.6(12) . . ? H16C C16 H16A 110.3(17) . . ? H16B C16 H16A 107.8(18) . . ? C15 C17 H17C 108.7(12) . . ? C15 C17 H17B 110.1(13) . . ? H17C C17 H17B 109.9(18) . . ? C15 C17 H17A 115.3(13) . . ? H17C C17 H17A 104.8(17) . . ? H17B C17 H17A 107.9(18) . . ? Si1 C18 H18C 111.2(16) . . ? Si1 C18 H18B 109.3(17) . . ? H18C C18 H18B 106(2) . . ? Si1 C18 H18A 111(2) . . ? H18C C18 H18A 109(3) . . ? H18B C18 H18A 110(3) . . ? Si1 C19 H19C 108.7(16) . . ? Si1 C19 H19B 105(2) . . ? H19C C19 H19B 111(3) . . ? Si1 C19 H19A 108(2) . . ? H19C C19 H19A 118(3) . . ? H19B C19 H19A 105(3) . . ? Si1 C20 H20C 114.0(15) . . ? Si1 C20 H20B 110.4(16) . . ? H20C C20 H20B 114(2) . . ? Si1 C20 H20A 112.6(15) . . ? H20C C20 H20A 103(2) . . ? H20B C20 H20A 102(2) . . ? N6 C21 C23 113.10(16) . . ? N6 C21 C22 114.22(18) . . ? C23 C21 C22 110.68(17) . . ? N6 C21 H21 110.8(11) . . ? C23 C21 H21 103.8(11) . . ? C22 C21 H21 103.3(11) . . ? C21 C22 H22C 111.6(14) . . ? C21 C22 H22B 110.3(15) . . ? H22C C22 H22B 107.0(19) . . ? C21 C22 H22A 110.6(11) . . ? H22C C22 H22A 104.7(18) . . ? H22B C22 H22A 112.4(18) . . ? C21 C23 H23C 112.2(12) . . ? C21 C23 H23B 113.0(13) . . ? H23C C23 H23B 102.0(17) . . ? C21 C23 H23A 113.3(14) . . ? H23C C23 H23A 109.8(17) . . ? H23B C23 H23A 105.8(19) . . ? Si2 C24 H24C 107.9(13) . . ? Si2 C24 H24B 112.1(17) . . ? H24C C24 H24B 106(2) . . ? Si2 C24 H24A 109.9(15) . . ? H24C C24 H24A 105(2) . . ? H24B C24 H24A 115(2) . . ? Si2 C25 H25C 110.4(15) . . ? Si2 C25 H25B 112.5(14) . . ? H25C C25 H25B 105(2) . . ? Si2 C25 H25A 111.2(12) . . ? H25C C25 H25A 109.2(19) . . ? H25B C25 H25A 108.0(19) . . ? Si2 C26 H26C 111.3(13) . . ? Si2 C26 H26B 107.6(15) . . ? H26C C26 H26B 107.9(19) . . ? Si2 C26 H26A 112.1(13) . . ? H26C C26 H26A 107.1(18) . . ? H26B C26 H26A 111(2) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.436 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.054 #===END data_Compound_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H52 Mg N6 Si2' _chemical_formula_weight 625.31 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' 'Mg' 'Mg' 0.0486 0.0363 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.2471(16) _cell_length_b 8.6536(6) _cell_length_c 20.1913(14) _cell_angle_alpha 90.00 _cell_angle_beta 122.6820(10) _cell_angle_gamma 90.00 _cell_volume 3565.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4942 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 27.51 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.165 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 0.149 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.888 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 10995 _diffrn_reflns_av_R_equivalents 0.0283 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 27.53 _reflns_number_total 4063 _reflns_number_gt 3281 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0747P)^2^+1.0033P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4063 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0581 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1232 _refine_ls_wR_factor_gt 0.1151 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.001 _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 Mg1 Mg 0.0000 0.94862(8) 0.2500 0.02117(19) Uani 1 2 d S . . Si1 Si 0.01135(2) 0.69934(5) 0.13948(3) 0.02240(14) Uani 1 1 d . . . N1 N 0.04795(6) 0.84349(15) 0.20653(8) 0.0224(3) Uani 1 1 d . . . N2 N 0.06720(6) 1.10700(15) 0.33883(8) 0.0244(3) Uani 1 1 d . . . N3 N 0.20492(6) 1.40629(15) 0.51460(8) 0.0254(3) Uani 1 1 d . . . C1 C 0.11848(8) 0.8543(2) 0.24554(10) 0.0261(4) Uani 1 1 d . . . C2 C 0.14478(7) 0.94561(18) 0.20332(9) 0.0237(3) Uani 1 1 d . . . C3 C 0.10917(8) 1.0643(2) 0.15124(10) 0.0295(4) Uani 1 1 d . . . C4 C 0.13419(9) 1.1496(2) 0.11510(11) 0.0334(4) Uani 1 1 d . . . C5 C 0.19618(9) 1.1174(2) 0.13091(11) 0.0340(4) Uani 1 1 d . . . C6 C 0.23237(9) 1.0005(2) 0.18304(12) 0.0348(4) Uani 1 1 d . . . C7 C 0.20698(8) 0.9150(2) 0.21838(10) 0.0271(4) Uani 1 1 d . . . C8 C -0.07860(8) 0.6995(2) 0.09902(11) 0.0280(4) Uani 1 1 d . . . C9 C 0.04213(11) 0.5008(2) 0.18066(13) 0.0366(4) Uani 1 1 d . . . C10 C 0.02388(11) 0.7152(2) 0.05584(12) 0.0353(4) Uani 1 1 d . . . C11 C 0.10434(8) 1.20395(18) 0.32666(10) 0.0263(4) Uani 1 1 d . . . C12 C 0.14923(8) 1.30525(18) 0.38157(10) 0.0258(4) Uani 1 1 d . . . C13 C 0.15975(7) 1.31128(17) 0.45716(10) 0.0213(3) Uani 1 1 d . . . C14 C 0.12049(8) 1.21096(18) 0.46995(10) 0.0237(3) Uani 1 1 d . . . C15 C 0.07661(8) 1.11496(18) 0.41078(10) 0.0242(3) Uani 1 1 d . . . C16 C 0.24153(9) 1.5149(2) 0.49782(12) 0.0296(4) Uani 1 1 d . . . C17 C 0.20967(10) 1.4209(2) 0.58901(11) 0.0325(4) Uani 1 1 d . . . H1A H 0.1372(10) 0.895(2) 0.2950(12) 0.032(5) Uiso 1 1 d . . . H1B H 0.1412(10) 0.758(2) 0.2589(12) 0.037(5) Uiso 1 1 d . . . H3 H 0.0677(10) 1.090(2) 0.1393(11) 0.031(5) Uiso 1 1 d . . . H4 H 0.1073(11) 1.226(3) 0.0751(14) 0.048(6) Uiso 1 1 d . . . H5 H 0.2125(9) 1.178(2) 0.1039(11) 0.030(5) Uiso 1 1 d . . . H6 H 0.2774(11) 0.977(2) 0.1973(13) 0.046(6) Uiso 1 1 d . . . H7 H 0.2302(10) 0.832(2) 0.2533(12) 0.031(5) Uiso 1 1 d . . . H8A H -0.0991(10) 0.610(3) 0.0634(13) 0.046(6) Uiso 1 1 d . . . H8B H -0.0991(10) 0.792(2) 0.0685(13) 0.039(6) Uiso 1 1 d . . . H8C H -0.0871(11) 0.690(2) 0.1407(14) 0.047(6) Uiso 1 1 d . . . H9A H 0.0188(12) 0.427(3) 0.1425(15) 0.061(7) Uiso 1 1 d . . . H9B H 0.0868(13) 0.490(3) 0.1967(15) 0.058(7) Uiso 1 1 d . . . H9C H 0.0399(12) 0.481(3) 0.2268(16) 0.065(7) Uiso 1 1 d . . . H10A H 0.0130(12) 0.816(3) 0.0308(14) 0.052(7) Uiso 1 1 d . . . H10B H 0.0710(12) 0.701(3) 0.0773(14) 0.053(7) Uiso 1 1 d . . . H10C H -0.0023(11) 0.636(3) 0.0148(13) 0.046(6) Uiso 1 1 d . . . H11 H 0.0966(9) 1.203(2) 0.2759(12) 0.030(5) Uiso 1 1 d . . . H12 H 0.1740(9) 1.369(2) 0.3689(10) 0.025(5) Uiso 1 1 d . . . H14 H 0.1248(8) 1.2082(18) 0.5181(10) 0.016(4) Uiso 1 1 d . . . H15 H 0.0507(9) 1.053(2) 0.4199(11) 0.022(4) Uiso 1 1 d . . . H16A H 0.2751(12) 1.565(3) 0.5471(14) 0.053(6) Uiso 1 1 d . . . H16B H 0.2135(10) 1.589(2) 0.4612(12) 0.033(5) Uiso 1 1 d . . . H16C H 0.2613(9) 1.459(2) 0.4733(12) 0.031(5) Uiso 1 1 d . . . H17A H 0.2161(10) 1.325(3) 0.6153(12) 0.039(6) Uiso 1 1 d . . . H17B H 0.1711(13) 1.461(3) 0.5808(15) 0.062(7) Uiso 1 1 d . . . H17C H 0.2473(12) 1.472(3) 0.6255(14) 0.050(6) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0192(4) 0.0175(4) 0.0236(4) 0.000 0.0095(3) 0.000 Si1 0.0226(2) 0.0206(2) 0.0239(2) -0.00001(17) 0.0125(2) -0.00030(16) N1 0.0196(7) 0.0229(7) 0.0238(7) 0.0011(5) 0.0111(6) -0.0016(5) N2 0.0243(7) 0.0179(6) 0.0272(7) -0.0002(5) 0.0114(6) -0.0001(5) N3 0.0218(7) 0.0230(7) 0.0268(7) -0.0024(6) 0.0102(6) -0.0029(5) C1 0.0210(8) 0.0257(8) 0.0244(9) 0.0037(7) 0.0075(7) 0.0002(6) C2 0.0216(8) 0.0235(8) 0.0230(8) -0.0053(6) 0.0101(7) -0.0041(6) C3 0.0227(8) 0.0301(9) 0.0321(9) 0.0035(7) 0.0126(7) -0.0009(7) C4 0.0347(10) 0.0307(9) 0.0315(9) 0.0024(8) 0.0158(8) -0.0053(8) C5 0.0389(10) 0.0334(10) 0.0363(10) -0.0074(8) 0.0245(9) -0.0129(8) C6 0.0294(9) 0.0378(10) 0.0440(11) -0.0116(8) 0.0243(9) -0.0061(8) C7 0.0243(8) 0.0259(8) 0.0284(9) -0.0052(7) 0.0124(7) -0.0006(7) C8 0.0264(9) 0.0249(8) 0.0312(9) -0.0043(7) 0.0146(8) -0.0053(7) C9 0.0410(12) 0.0248(9) 0.0402(11) 0.0019(8) 0.0195(10) 0.0035(8) C10 0.0390(11) 0.0402(11) 0.0322(10) -0.0025(9) 0.0229(9) -0.0033(8) C11 0.0311(9) 0.0208(8) 0.0235(9) 0.0029(6) 0.0124(7) 0.0009(6) C12 0.0275(9) 0.0200(8) 0.0295(9) 0.0036(6) 0.0151(8) -0.0011(6) C13 0.0169(7) 0.0166(7) 0.0264(8) 0.0005(6) 0.0089(6) 0.0030(5) C14 0.0233(8) 0.0219(8) 0.0281(9) -0.0010(6) 0.0154(7) 0.0019(6) C15 0.0211(8) 0.0195(8) 0.0328(9) -0.0007(7) 0.0151(7) 0.0005(6) C16 0.0217(8) 0.0229(8) 0.0378(10) -0.0004(8) 0.0120(8) -0.0033(7) C17 0.0323(10) 0.0310(10) 0.0296(9) -0.0068(8) 0.0137(8) -0.0054(8) _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 Mg1 N1 2.0130(13) 2 ? Mg1 N1 2.0130(13) . ? Mg1 N2 2.1433(14) . ? Mg1 N2 2.1433(14) 2 ? Mg1 Si1 3.2206(7) . ? Mg1 Si1 3.2206(7) 2 ? Si1 N1 1.6968(14) . ? Si1 C8 1.8709(18) . ? Si1 C10 1.8755(19) . ? Si1 C9 1.8791(19) . ? N1 C1 1.449(2) . ? N2 C15 1.345(2) . ? N2 C11 1.347(2) . ? N3 C13 1.360(2) . ? N3 C17 1.449(2) . ? N3 C16 1.453(2) . ? C1 C2 1.531(2) . ? C1 H1A 0.92(2) . ? C1 H1B 0.96(2) . ? C2 C3 1.388(2) . ? C2 C7 1.393(2) . ? C3 C4 1.387(2) . ? C3 H3 0.926(19) . ? C4 C5 1.386(3) . ? C4 H4 0.97(2) . ? C5 C6 1.380(3) . ? C5 H5 0.98(2) . ? C6 C7 1.382(3) . ? C6 H6 0.99(2) . ? C7 H7 0.95(2) . ? C8 H8A 0.99(2) . ? C8 H8B 0.97(2) . ? C8 H8C 0.97(2) . ? C9 H9A 0.92(3) . ? C9 H9B 0.95(3) . ? C9 H9C 0.98(3) . ? C10 H10A 0.97(2) . ? C10 H10B 0.99(2) . ? C10 H10C 1.00(2) . ? C11 C12 1.371(2) . ? C11 H11 0.94(2) . ? C12 C13 1.406(2) . ? C12 H12 0.944(18) . ? C13 C14 1.411(2) . ? C14 C15 1.370(2) . ? C14 H14 0.920(17) . ? C15 H15 0.916(18) . ? C16 H16A 0.98(2) . ? C16 H16B 0.94(2) . ? C16 H16C 0.98(2) . ? C17 H17A 0.95(2) . ? C17 H17B 0.93(3) . ? C17 H17C 0.92(2) . ? 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 N1 Mg1 N1 126.26(8) 2 . ? N1 Mg1 N2 106.33(5) 2 . ? N1 Mg1 N2 107.26(5) . . ? N1 Mg1 N2 107.26(5) 2 2 ? N1 Mg1 N2 106.33(5) . 2 ? N2 Mg1 N2 100.50(7) . 2 ? N1 Mg1 Si1 106.56(5) 2 . ? N1 Mg1 Si1 27.07(4) . . ? N2 Mg1 Si1 134.21(4) . . ? N2 Mg1 Si1 99.16(4) 2 . ? N1 Mg1 Si1 27.07(4) 2 2 ? N1 Mg1 Si1 106.56(5) . 2 ? N2 Mg1 Si1 99.16(4) . 2 ? N2 Mg1 Si1 134.21(4) 2 2 ? Si1 Mg1 Si1 95.90(2) . 2 ? N1 Si1 C8 109.38(7) . . ? N1 Si1 C10 113.29(8) . . ? C8 Si1 C10 108.92(9) . . ? N1 Si1 C9 114.05(8) . . ? C8 Si1 C9 106.55(9) . . ? C10 Si1 C9 104.29(10) . . ? N1 Si1 Mg1 32.68(4) . . ? C8 Si1 Mg1 77.66(6) . . ? C10 Si1 Mg1 133.70(7) . . ? C9 Si1 Mg1 117.90(7) . . ? C1 N1 Si1 115.88(11) . . ? C1 N1 Mg1 121.60(11) . . ? Si1 N1 Mg1 120.25(7) . . ? C15 N2 C11 115.15(14) . . ? C15 N2 Mg1 123.05(11) . . ? C11 N2 Mg1 121.78(11) . . ? C13 N3 C17 120.90(14) . . ? C13 N3 C16 120.30(14) . . ? C17 N3 C16 117.95(14) . . ? N1 C1 C2 117.04(14) . . ? N1 C1 H1A 111.2(12) . . ? C2 C1 H1A 107.3(12) . . ? N1 C1 H1B 115.3(12) . . ? C2 C1 H1B 105.0(12) . . ? H1A C1 H1B 99.1(17) . . ? C3 C2 C7 117.60(15) . . ? C3 C2 C1 121.87(14) . . ? C7 C2 C1 120.50(15) . . ? C2 C3 C4 121.49(16) . . ? C2 C3 H3 121.1(12) . . ? C4 C3 H3 117.4(12) . . ? C5 C4 C3 120.02(18) . . ? C5 C4 H4 119.0(13) . . ? C3 C4 H4 120.8(13) . . ? C6 C5 C4 119.14(17) . . ? C6 C5 H5 122.3(11) . . ? C4 C5 H5 118.6(11) . . ? C5 C6 C7 120.60(17) . . ? C5 C6 H6 121.5(13) . . ? C7 C6 H6 117.9(13) . . ? C6 C7 C2 121.15(17) . . ? C6 C7 H7 122.5(12) . . ? C2 C7 H7 116.4(12) . . ? Si1 C8 H8A 109.0(12) . . ? Si1 C8 H8B 110.8(12) . . ? H8A C8 H8B 107.7(17) . . ? Si1 C8 H8C 111.3(14) . . ? H8A C8 H8C 107.7(17) . . ? H8B C8 H8C 110.2(17) . . ? Si1 C9 H9A 110.0(16) . . ? Si1 C9 H9B 110.1(15) . . ? H9A C9 H9B 107(2) . . ? Si1 C9 H9C 111.6(15) . . ? H9A C9 H9C 111(2) . . ? H9B C9 H9C 107(2) . . ? Si1 C10 H10A 113.8(14) . . ? Si1 C10 H10B 108.0(14) . . ? H10A C10 H10B 105.3(19) . . ? Si1 C10 H10C 110.9(12) . . ? H10A C10 H10C 108.4(18) . . ? H10B C10 H10C 110.2(18) . . ? N2 C11 C12 124.59(16) . . ? N2 C11 H11 115.7(12) . . ? C12 C11 H11 119.6(12) . . ? C11 C12 C13 120.08(15) . . ? C11 C12 H12 119.7(11) . . ? C13 C12 H12 120.2(11) . . ? N3 C13 C12 122.59(14) . . ? N3 C13 C14 121.89(15) . . ? C12 C13 C14 115.52(14) . . ? C15 C14 C13 119.77(16) . . ? C15 C14 H14 119.8(10) . . ? C13 C14 H14 120.4(10) . . ? N2 C15 C14 124.87(15) . . ? N2 C15 H15 116.9(11) . . ? C14 C15 H15 118.2(11) . . ? N3 C16 H16A 109.1(13) . . ? N3 C16 H16B 110.7(12) . . ? H16A C16 H16B 110.3(17) . . ? N3 C16 H16C 109.1(11) . . ? H16A C16 H16C 111.3(17) . . ? H16B C16 H16C 106.2(16) . . ? N3 C17 H17A 113.4(13) . . ? N3 C17 H17B 109.9(16) . . ? H17A C17 H17B 106(2) . . ? N3 C17 H17C 111.2(14) . . ? H17A C17 H17C 100.5(18) . . ? H17B C17 H17C 115(2) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.504 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.058 #===END data_Compound_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H56 Mg N2 O2 Si2' _chemical_formula_weight 581.28 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' 'Mg' 'Mg' 0.0486 0.0363 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.4473(8) _cell_length_b 16.0187(9) _cell_length_c 16.3754(9) _cell_angle_alpha 90.00 _cell_angle_beta 101.8750(10) _cell_angle_gamma 90.00 _cell_volume 3451.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5419 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 27.45 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.118 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1272 _exptl_absorpt_coefficient_mu 0.150 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.891 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 21381 _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 27.51 _reflns_number_total 7815 _reflns_number_gt 6585 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0344P)^2^+3.2706P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7815 _refine_ls_number_parameters 576 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1210 _refine_ls_wR_factor_gt 0.1165 _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_restrained_S_all 1.158 _refine_ls_shift/su_max 0.001 _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 Mg1 Mg 0.96643(5) 0.28839(4) 0.20451(4) 0.01562(15) Uani 1 1 d . . . Si1 Si 1.09209(4) 0.23054(3) 0.05567(3) 0.01912(13) Uani 1 1 d . . . Si2 Si 0.76072(4) 0.38726(3) 0.09301(3) 0.01773(13) Uani 1 1 d . . . N1 N 1.04346(13) 0.21091(10) 0.14235(10) 0.0175(3) Uani 1 1 d . . . N2 N 0.86747(12) 0.38359(10) 0.17036(10) 0.0165(3) Uani 1 1 d . . . O1 O 0.90204(11) 0.21046(9) 0.27829(9) 0.0207(3) Uani 1 1 d . . . O2 O 1.07106(10) 0.34078(9) 0.30052(8) 0.0196(3) Uani 1 1 d . . . C1 C 1.05214(15) 0.12726(12) 0.17318(12) 0.0173(4) Uani 1 1 d . . . C2 C 1.13401(15) 0.10214(13) 0.23715(12) 0.0187(4) Uani 1 1 d . . . C3 C 1.13963(16) 0.02035(13) 0.26673(12) 0.0203(4) Uani 1 1 d . . . C4 C 1.06680(16) -0.03943(13) 0.23521(13) 0.0206(4) Uani 1 1 d . . . C5 C 0.98692(16) -0.01482(13) 0.17227(13) 0.0204(4) Uani 1 1 d . . . C6 C 0.97857(15) 0.06645(12) 0.14092(12) 0.0188(4) Uani 1 1 d . . . C7 C 1.21638(17) 0.16307(15) 0.27412(15) 0.0252(5) Uani 1 1 d . . . C8 C 1.07404(19) -0.12830(14) 0.26641(15) 0.0270(5) Uani 1 1 d . . . C9 C 0.89045(18) 0.08751(14) 0.07158(15) 0.0274(5) Uani 1 1 d . . . C10 C 0.9941(2) 0.26303(19) -0.03829(15) 0.0344(6) Uani 1 1 d . . . C11 C 1.1602(2) 0.13694(16) 0.02601(17) 0.0334(6) Uani 1 1 d . . . C12 C 1.1868(2) 0.31767(16) 0.07185(15) 0.0300(5) Uani 1 1 d . . . C13 C 0.89538(14) 0.45816(12) 0.21709(12) 0.0159(4) Uani 1 1 d . . . C14 C 0.86247(15) 0.47354(12) 0.29271(12) 0.0181(4) Uani 1 1 d . . . C15 C 0.89659(16) 0.54392(13) 0.34025(13) 0.0212(4) Uani 1 1 d . . . C16 C 0.96281(16) 0.60155(13) 0.31705(13) 0.0220(4) Uani 1 1 d . . . C17 C 0.99374(16) 0.58706(13) 0.24259(13) 0.0211(4) Uani 1 1 d . . . C18 C 0.96154(15) 0.51754(12) 0.19262(12) 0.0180(4) Uani 1 1 d . . . C19 C 0.79483(18) 0.41270(14) 0.32551(14) 0.0237(4) Uani 1 1 d . . . C20 C 1.0020(2) 0.67490(16) 0.37228(17) 0.0336(6) Uani 1 1 d . . . C21 C 1.00235(18) 0.50625(15) 0.11421(14) 0.0245(4) Uani 1 1 d . . . C22 C 0.64080(18) 0.41389(17) 0.12967(16) 0.0302(5) Uani 1 1 d . . . C23 C 0.7644(2) 0.46419(16) 0.00760(14) 0.0278(5) Uani 1 1 d . . . C24 C 0.7387(2) 0.28310(15) 0.04127(16) 0.0303(5) Uani 1 1 d . . . C25 C 0.95073(17) 0.15320(13) 0.34280(13) 0.0229(4) Uani 1 1 d . . . C26 C 0.88052(18) 0.15393(15) 0.40444(14) 0.0280(5) Uani 1 1 d . . . C27 C 0.77456(19) 0.16606(17) 0.34871(16) 0.0309(5) Uani 1 1 d . . . C28 C 0.79528(17) 0.18852(15) 0.26354(14) 0.0261(5) Uani 1 1 d . . . C29 C 1.06288(16) 0.35812(14) 0.38652(12) 0.0209(4) Uani 1 1 d . . . C30 C 1.14633(18) 0.41943(16) 0.41980(14) 0.0275(5) Uani 1 1 d . . . C31 C 1.22575(17) 0.40094(15) 0.36816(13) 0.0252(5) Uani 1 1 d . . . C32 C 1.15979(17) 0.38486(14) 0.28352(13) 0.0227(4) Uani 1 1 d . . . H3 H 1.1961(19) 0.0072(15) 0.3104(15) 0.025(6) Uiso 1 1 d . . . H5 H 0.9379(18) -0.0541(15) 0.1502(14) 0.021(6) Uiso 1 1 d . . . H7A H 1.187(2) 0.2086(17) 0.3037(16) 0.036(7) Uiso 1 1 d . . . H7B H 1.271(2) 0.1376(16) 0.3145(16) 0.029(6) Uiso 1 1 d . . . H7C H 1.243(2) 0.1871(18) 0.2334(18) 0.039(8) Uiso 1 1 d . . . H8A H 1.088(2) -0.1294(17) 0.3285(18) 0.042(8) Uiso 1 1 d . . . H8B H 1.013(2) -0.1606(17) 0.2426(17) 0.040(8) Uiso 1 1 d . . . H8C H 1.127(3) -0.157(2) 0.2499(19) 0.057(9) Uiso 1 1 d . . . H9A H 0.915(2) 0.0956(17) 0.0187(18) 0.040(8) Uiso 1 1 d . . . H9B H 0.839(2) 0.0448(18) 0.0673(17) 0.039(7) Uiso 1 1 d . . . H9C H 0.855(2) 0.1397(18) 0.0852(17) 0.043(8) Uiso 1 1 d . . . H10A H 0.960(2) 0.310(2) -0.0246(19) 0.056(10) Uiso 1 1 d . . . H10B H 0.947(2) 0.219(2) -0.0572(19) 0.051(9) Uiso 1 1 d . . . H10C H 1.027(2) 0.2790(18) -0.0825(19) 0.048(8) Uiso 1 1 d . . . H11A H 1.187(2) 0.1498(19) -0.026(2) 0.056(9) Uiso 1 1 d . . . H11B H 1.213(3) 0.125(2) 0.070(2) 0.057(10) Uiso 1 1 d . . . H11C H 1.117(2) 0.088(2) 0.0183(18) 0.049(8) Uiso 1 1 d . . . H12A H 1.210(2) 0.3223(18) 0.0226(18) 0.043(8) Uiso 1 1 d . . . H12B H 1.154(2) 0.368(2) 0.0853(18) 0.050(9) Uiso 1 1 d . . . H12C H 1.243(2) 0.3036(19) 0.1140(19) 0.049(9) Uiso 1 1 d . . . H15 H 0.8710(18) 0.5503(15) 0.3926(15) 0.026(6) Uiso 1 1 d . . . H17 H 1.0418(18) 0.6283(14) 0.2244(14) 0.021(6) Uiso 1 1 d . . . H19A H 0.728(2) 0.4140(17) 0.2959(17) 0.041(8) Uiso 1 1 d . . . H19B H 0.792(2) 0.4231(17) 0.3826(17) 0.035(7) Uiso 1 1 d . . . H19C H 0.821(2) 0.355(2) 0.3257(18) 0.051(8) Uiso 1 1 d . . . H20A H 0.954(3) 0.718(3) 0.366(2) 0.088(13) Uiso 1 1 d . . . H20B H 1.058(3) 0.696(2) 0.361(2) 0.078(12) Uiso 1 1 d . . . H20C H 1.016(3) 0.661(2) 0.430(3) 0.087(13) Uiso 1 1 d . . . H21A H 1.071(2) 0.5301(16) 0.1215(16) 0.033(7) Uiso 1 1 d . . . H21B H 1.0025(19) 0.4497(17) 0.0987(15) 0.029(7) Uiso 1 1 d . . . H21C H 0.959(2) 0.5359(17) 0.0653(17) 0.040(8) Uiso 1 1 d . . . H22A H 0.622(2) 0.3730(18) 0.1637(17) 0.040(8) Uiso 1 1 d . . . H22B H 0.647(2) 0.4669(19) 0.1615(18) 0.045(8) Uiso 1 1 d . . . H22C H 0.586(2) 0.4183(17) 0.0824(18) 0.041(8) Uiso 1 1 d . . . H23A H 0.700(2) 0.4678(18) -0.0290(18) 0.045(8) Uiso 1 1 d . . . H23B H 0.814(2) 0.4471(17) -0.0222(17) 0.038(7) Uiso 1 1 d . . . H23C H 0.777(2) 0.5176(17) 0.0284(16) 0.030(7) Uiso 1 1 d . . . H24A H 0.687(2) 0.2879(18) -0.0008(19) 0.047(8) Uiso 1 1 d . . . H24B H 0.798(2) 0.2656(17) 0.0189(17) 0.041(8) Uiso 1 1 d . . . H24C H 0.720(2) 0.2375(18) 0.0765(17) 0.041(8) Uiso 1 1 d . . . H25A H 0.9534(17) 0.0993(14) 0.3199(14) 0.016(5) Uiso 1 1 d . . . H25B H 1.0177(18) 0.1730(14) 0.3647(14) 0.017(5) Uiso 1 1 d . . . H26A H 0.889(2) 0.1032(17) 0.4374(16) 0.033(7) Uiso 1 1 d . . . H26B H 0.897(2) 0.2007(17) 0.4400(17) 0.036(7) Uiso 1 1 d . . . H27A H 0.740(2) 0.2099(18) 0.3703(17) 0.040(8) Uiso 1 1 d . . . H27B H 0.736(2) 0.119(2) 0.3458(18) 0.049(9) Uiso 1 1 d . . . H28A H 0.787(2) 0.1403(18) 0.2270(17) 0.042(8) Uiso 1 1 d . . . H28B H 0.7586(19) 0.2365(16) 0.2379(16) 0.029(7) Uiso 1 1 d . . . H29A H 1.0746(19) 0.3028(16) 0.4168(15) 0.029(6) Uiso 1 1 d . . . H29B H 0.992(2) 0.3788(15) 0.3852(15) 0.029(7) Uiso 1 1 d . . . H30A H 1.122(2) 0.4718(18) 0.4099(16) 0.033(7) Uiso 1 1 d . . . H30B H 1.170(2) 0.4123(17) 0.4779(18) 0.039(7) Uiso 1 1 d . . . H31A H 1.2709(18) 0.4432(15) 0.3657(14) 0.022(6) Uiso 1 1 d . . . H31B H 1.2656(18) 0.3518(15) 0.3885(14) 0.022(6) Uiso 1 1 d . . . H32A H 1.1913(19) 0.3501(16) 0.2500(16) 0.030(7) Uiso 1 1 d . . . H32B H 1.1376(18) 0.4366(15) 0.2549(15) 0.024(6) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0168(3) 0.0154(3) 0.0148(3) -0.0004(2) 0.0036(2) -0.0008(2) Si1 0.0238(3) 0.0193(3) 0.0153(3) -0.0016(2) 0.0064(2) -0.0012(2) Si2 0.0186(3) 0.0169(3) 0.0172(3) 0.0000(2) 0.0027(2) 0.0006(2) N1 0.0204(8) 0.0161(8) 0.0164(8) -0.0006(6) 0.0050(7) 0.0001(6) N2 0.0176(8) 0.0158(8) 0.0160(8) -0.0009(6) 0.0031(6) -0.0001(6) O1 0.0210(7) 0.0195(7) 0.0226(7) 0.0037(6) 0.0068(6) -0.0010(6) O2 0.0196(7) 0.0241(7) 0.0152(7) -0.0032(5) 0.0038(6) -0.0019(6) C1 0.0203(10) 0.0178(9) 0.0151(9) -0.0011(7) 0.0068(8) 0.0023(8) C2 0.0180(9) 0.0226(10) 0.0160(9) -0.0037(7) 0.0049(8) 0.0016(8) C3 0.0180(10) 0.0257(11) 0.0169(9) 0.0014(8) 0.0029(8) 0.0073(8) C4 0.0223(10) 0.0208(10) 0.0208(10) 0.0033(8) 0.0092(8) 0.0038(8) C5 0.0188(10) 0.0186(10) 0.0240(10) -0.0004(8) 0.0048(8) 0.0002(8) C6 0.0183(10) 0.0200(10) 0.0180(9) 0.0002(7) 0.0032(8) 0.0016(8) C7 0.0208(11) 0.0266(11) 0.0256(11) -0.0017(9) -0.0016(9) 0.0013(9) C8 0.0262(12) 0.0245(11) 0.0314(13) 0.0092(9) 0.0084(10) 0.0054(9) C9 0.0262(12) 0.0206(11) 0.0303(12) 0.0018(9) -0.0057(10) -0.0026(9) C10 0.0357(14) 0.0444(15) 0.0217(12) 0.0100(11) 0.0031(10) -0.0062(12) C11 0.0495(16) 0.0265(12) 0.0299(13) -0.0032(10) 0.0219(12) 0.0047(11) C12 0.0375(14) 0.0323(13) 0.0229(11) -0.0028(10) 0.0124(11) -0.0099(11) C13 0.0158(9) 0.0165(9) 0.0152(9) 0.0004(7) 0.0023(7) 0.0024(7) C14 0.0188(10) 0.0191(9) 0.0170(9) 0.0014(7) 0.0049(8) 0.0039(8) C15 0.0259(11) 0.0217(10) 0.0169(9) -0.0016(8) 0.0063(8) 0.0055(8) C16 0.0248(11) 0.0180(10) 0.0220(10) -0.0014(8) 0.0020(8) 0.0031(8) C17 0.0214(10) 0.0183(10) 0.0233(10) 0.0022(8) 0.0038(8) -0.0013(8) C18 0.0195(10) 0.0181(9) 0.0171(9) 0.0021(7) 0.0050(8) 0.0016(8) C19 0.0260(11) 0.0256(11) 0.0218(11) 0.0010(8) 0.0103(9) -0.0006(9) C20 0.0442(16) 0.0234(12) 0.0334(14) -0.0091(10) 0.0080(12) -0.0041(11) C21 0.0273(12) 0.0270(12) 0.0220(11) -0.0011(9) 0.0115(9) -0.0043(9) C22 0.0221(11) 0.0374(14) 0.0315(13) 0.0045(11) 0.0063(10) 0.0040(10) C23 0.0303(13) 0.0323(13) 0.0206(11) 0.0050(9) 0.0049(10) 0.0029(10) C24 0.0321(13) 0.0232(11) 0.0304(12) -0.0056(9) -0.0058(11) 0.0004(10) C25 0.0254(11) 0.0192(10) 0.0245(11) 0.0047(8) 0.0057(9) -0.0012(9) C26 0.0338(13) 0.0276(12) 0.0244(11) 0.0028(9) 0.0102(10) -0.0039(10) C27 0.0287(12) 0.0316(13) 0.0355(13) 0.0071(10) 0.0137(10) -0.0025(10) C28 0.0236(11) 0.0271(12) 0.0275(11) 0.0004(9) 0.0049(9) -0.0064(9) C29 0.0229(11) 0.0265(11) 0.0132(9) -0.0005(8) 0.0032(8) 0.0018(9) C30 0.0296(12) 0.0335(13) 0.0198(11) -0.0086(9) 0.0057(9) -0.0052(10) C31 0.0212(11) 0.0331(12) 0.0204(10) -0.0026(9) 0.0027(8) -0.0047(10) C32 0.0222(10) 0.0269(11) 0.0195(10) -0.0010(9) 0.0057(8) -0.0041(9) _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 Mg1 N1 2.0208(18) . ? Mg1 N2 2.0256(17) . ? Mg1 O1 2.0490(15) . ? Mg1 O2 2.0604(15) . ? Si1 N1 1.7097(17) . ? Si1 C12 1.871(2) . ? Si1 C11 1.872(2) . ? Si1 C10 1.881(2) . ? Si2 N2 1.7088(17) . ? Si2 C24 1.867(2) . ? Si2 C23 1.872(2) . ? Si2 C22 1.882(2) . ? N1 C1 1.428(2) . ? N2 C13 1.427(2) . ? O1 C25 1.449(2) . ? O1 C28 1.449(3) . ? O2 C29 1.462(2) . ? O2 C32 1.462(2) . ? C1 C6 1.411(3) . ? C1 C2 1.413(3) . ? C2 C3 1.393(3) . ? C2 C7 1.507(3) . ? C3 C4 1.391(3) . ? C3 H3 0.95(2) . ? C4 C5 1.384(3) . ? C4 C8 1.509(3) . ? C5 C6 1.395(3) . ? C5 H5 0.93(2) . ? C6 C9 1.501(3) . ? C7 H7A 1.00(3) . ? C7 H7B 0.97(3) . ? C7 H7C 0.90(3) . ? C8 H8A 1.00(3) . ? C8 H8B 0.98(3) . ? C8 H8C 0.94(3) . ? C9 H9A 0.99(3) . ? C9 H9B 0.97(3) . ? C9 H9C 1.01(3) . ? C10 H10A 0.93(3) . ? C10 H10B 0.96(3) . ? C10 H10C 0.96(3) . ? C11 H11A 1.01(3) . ? C11 H11B 0.93(3) . ? C11 H11C 0.97(3) . ? C12 H12A 0.93(3) . ? C12 H12B 0.97(3) . ? C12 H12C 0.94(3) . ? C13 C18 1.416(3) . ? C13 C14 1.420(3) . ? C14 C15 1.393(3) . ? C14 C19 1.506(3) . ? C15 C16 1.389(3) . ? C15 H15 0.99(2) . ? C16 C17 1.386(3) . ? C16 C20 1.510(3) . ? C17 C18 1.397(3) . ? C17 H17 1.01(2) . ? C18 C21 1.507(3) . ? C19 H19A 0.93(3) . ? C19 H19B 0.96(3) . ? C19 H19C 0.99(3) . ? C20 H20A 0.93(4) . ? C20 H20B 0.88(4) . ? C20 H20C 0.94(4) . ? C21 H21A 0.98(3) . ? C21 H21B 0.94(3) . ? C21 H21C 1.01(3) . ? C22 H22A 0.93(3) . ? C22 H22B 0.99(3) . ? C22 H22C 0.96(3) . ? C23 H23A 0.95(3) . ? C23 H23B 0.94(3) . ? C23 H23C 0.92(3) . ? C24 H24A 0.88(3) . ? C24 H24B 0.99(3) . ? C24 H24C 1.00(3) . ? C25 C26 1.517(3) . ? C25 H25A 0.94(2) . ? C25 H25B 0.95(2) . ? C26 C27 1.538(3) . ? C26 H26A 0.97(3) . ? C26 H26B 0.95(3) . ? C27 C28 1.521(3) . ? C27 H27A 0.95(3) . ? C27 H27B 0.91(3) . ? C28 H28A 0.97(3) . ? C28 H28B 0.96(3) . ? C29 C30 1.506(3) . ? C29 H29A 1.01(2) . ? C29 H29B 1.01(3) . ? C30 C31 1.521(3) . ? C30 H30A 0.90(3) . ? C30 H30B 0.95(3) . ? C31 C32 1.506(3) . ? C31 H31A 0.92(2) . ? C31 H31B 0.97(2) . ? C32 H32A 0.94(3) . ? C32 H32B 0.97(2) . ? 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 N1 Mg1 N2 134.35(7) . . ? N1 Mg1 O1 104.21(7) . . ? N2 Mg1 O1 106.75(7) . . ? N1 Mg1 O2 107.11(7) . . ? N2 Mg1 O2 102.17(7) . . ? O1 Mg1 O2 95.93(6) . . ? N1 Si1 C12 112.65(10) . . ? N1 Si1 C11 111.04(10) . . ? C12 Si1 C11 106.23(13) . . ? N1 Si1 C10 114.01(11) . . ? C12 Si1 C10 104.53(12) . . ? C11 Si1 C10 107.87(13) . . ? N2 Si2 C24 109.65(10) . . ? N2 Si2 C23 115.40(10) . . ? C24 Si2 C23 105.98(12) . . ? N2 Si2 C22 114.56(10) . . ? C24 Si2 C22 106.32(12) . . ? C23 Si2 C22 104.21(11) . . ? C1 N1 Si1 116.65(13) . . ? C1 N1 Mg1 114.28(12) . . ? Si1 N1 Mg1 128.94(9) . . ? C13 N2 Si2 117.19(13) . . ? C13 N2 Mg1 113.39(12) . . ? Si2 N2 Mg1 129.38(9) . . ? C25 O1 C28 104.56(16) . . ? C25 O1 Mg1 129.27(13) . . ? C28 O1 Mg1 125.01(12) . . ? C29 O2 C32 108.54(15) . . ? C29 O2 Mg1 129.62(12) . . ? C32 O2 Mg1 120.50(11) . . ? C6 C1 C2 117.40(18) . . ? C6 C1 N1 121.01(17) . . ? C2 C1 N1 121.59(18) . . ? C3 C2 C1 120.24(18) . . ? C3 C2 C7 119.13(18) . . ? C1 C2 C7 120.64(18) . . ? C4 C3 C2 122.33(19) . . ? C4 C3 H3 121.1(15) . . ? C2 C3 H3 116.5(15) . . ? C5 C4 C3 117.35(19) . . ? C5 C4 C8 120.5(2) . . ? C3 C4 C8 122.18(19) . . ? C4 C5 C6 122.07(19) . . ? C4 C5 H5 118.4(14) . . ? C6 C5 H5 119.5(14) . . ? C5 C6 C1 120.61(18) . . ? C5 C6 C9 118.63(18) . . ? C1 C6 C9 120.76(18) . . ? C2 C7 H7A 109.5(15) . . ? C2 C7 H7B 113.0(15) . . ? H7A C7 H7B 107(2) . . ? C2 C7 H7C 110.3(18) . . ? H7A C7 H7C 108(2) . . ? H7B C7 H7C 109(2) . . ? C4 C8 H8A 110.4(16) . . ? C4 C8 H8B 112.0(16) . . ? H8A C8 H8B 111(2) . . ? C4 C8 H8C 111.4(19) . . ? H8A C8 H8C 107(2) . . ? H8B C8 H8C 105(2) . . ? C6 C9 H9A 109.9(16) . . ? C6 C9 H9B 109.9(16) . . ? H9A C9 H9B 113(2) . . ? C6 C9 H9C 110.7(16) . . ? H9A C9 H9C 110(2) . . ? H9B C9 H9C 104(2) . . ? Si1 C10 H10A 108.8(19) . . ? Si1 C10 H10B 111.3(18) . . ? H10A C10 H10B 111(3) . . ? Si1 C10 H10C 109.6(18) . . ? H10A C10 H10C 107(3) . . ? H10B C10 H10C 110(2) . . ? Si1 C11 H11A 109.4(18) . . ? Si1 C11 H11B 108(2) . . ? H11A C11 H11B 110(3) . . ? Si1 C11 H11C 111.3(18) . . ? H11A C11 H11C 112(2) . . ? H11B C11 H11C 106(3) . . ? Si1 C12 H12A 106.3(17) . . ? Si1 C12 H12B 109.5(18) . . ? H12A C12 H12B 112(2) . . ? Si1 C12 H12C 110.4(19) . . ? H12A C12 H12C 107(2) . . ? H12B C12 H12C 112(3) . . ? C18 C13 C14 117.20(17) . . ? C18 C13 N2 121.48(17) . . ? C14 C13 N2 121.23(17) . . ? C15 C14 C13 120.13(18) . . ? C15 C14 C19 118.57(18) . . ? C13 C14 C19 121.23(18) . . ? C16 C15 C14 122.76(19) . . ? C16 C15 H15 121.6(14) . . ? C14 C15 H15 115.7(14) . . ? C17 C16 C15 117.03(19) . . ? C17 C16 C20 121.7(2) . . ? C15 C16 C20 121.2(2) . . ? C16 C17 C18 122.40(19) . . ? C16 C17 H17 118.4(13) . . ? C18 C17 H17 119.2(13) . . ? C17 C18 C13 120.46(18) . . ? C17 C18 C21 118.13(18) . . ? C13 C18 C21 121.37(18) . . ? C14 C19 H19A 113.0(17) . . ? C14 C19 H19B 112.6(16) . . ? H19A C19 H19B 106(2) . . ? C14 C19 H19C 111.5(18) . . ? H19A C19 H19C 109(2) . . ? H19B C19 H19C 104(2) . . ? C16 C20 H20A 111(2) . . ? C16 C20 H20B 112(3) . . ? H20A C20 H20B 108(3) . . ? C16 C20 H20C 113(2) . . ? H20A C20 H20C 105(3) . . ? H20B C20 H20C 108(3) . . ? C18 C21 H21A 110.4(15) . . ? C18 C21 H21B 111.5(15) . . ? H21A C21 H21B 111(2) . . ? C18 C21 H21C 111.5(16) . . ? H21A C21 H21C 107(2) . . ? H21B C21 H21C 106(2) . . ? Si2 C22 H22A 112.9(17) . . ? Si2 C22 H22B 111.8(17) . . ? H22A C22 H22B 107(2) . . ? Si2 C22 H22C 109.4(17) . . ? H22A C22 H22C 106(2) . . ? H22B C22 H22C 109(2) . . ? Si2 C23 H23A 110.6(17) . . ? Si2 C23 H23B 109.0(17) . . ? H23A C23 H23B 110(2) . . ? Si2 C23 H23C 111.4(16) . . ? H23A C23 H23C 104(2) . . ? H23B C23 H23C 112(2) . . ? Si2 C24 H24A 107.7(19) . . ? Si2 C24 H24B 111.0(16) . . ? H24A C24 H24B 108(2) . . ? Si2 C24 H24C 115.4(16) . . ? H24A C24 H24C 105(2) . . ? H24B C24 H24C 109(2) . . ? O1 C25 C26 103.32(17) . . ? O1 C25 H25A 109.7(13) . . ? C26 C25 H25A 110.5(14) . . ? O1 C25 H25B 108.3(13) . . ? C26 C25 H25B 114.6(13) . . ? H25A C25 H25B 110.0(19) . . ? C25 C26 C27 103.50(18) . . ? C25 C26 H26A 110.3(16) . . ? C27 C26 H26A 115.0(16) . . ? C25 C26 H26B 108.2(17) . . ? C27 C26 H26B 109.8(16) . . ? H26A C26 H26B 110(2) . . ? C28 C27 C26 104.59(18) . . ? C28 C27 H27A 111.2(17) . . ? C26 C27 H27A 109.5(17) . . ? C28 C27 H27B 110.9(19) . . ? C26 C27 H27B 111.8(19) . . ? H27A C27 H27B 109(2) . . ? O1 C28 C27 105.47(18) . . ? O1 C28 H28A 106.6(17) . . ? C27 C28 H28A 110.8(16) . . ? O1 C28 H28B 106.3(15) . . ? C27 C28 H28B 114.6(15) . . ? H28A C28 H28B 112(2) . . ? O2 C29 C30 105.92(17) . . ? O2 C29 H29A 105.7(14) . . ? C30 C29 H29A 111.3(14) . . ? O2 C29 H29B 107.6(14) . . ? C30 C29 H29B 115.2(14) . . ? H29A C29 H29B 111(2) . . ? C29 C30 C31 103.17(17) . . ? C29 C30 H30A 109.2(17) . . ? C31 C30 H30A 110.4(17) . . ? C29 C30 H30B 110.9(17) . . ? C31 C30 H30B 113.9(17) . . ? H30A C30 H30B 109(2) . . ? C32 C31 C30 101.36(18) . . ? C32 C31 H31A 110.8(15) . . ? C30 C31 H31A 115.4(15) . . ? C32 C31 H31B 110.8(14) . . ? C30 C31 H31B 111.6(14) . . ? H31A C31 H31B 107(2) . . ? O2 C32 C31 104.87(17) . . ? O2 C32 H32A 108.0(16) . . ? C31 C32 H32A 112.8(15) . . ? O2 C32 H32B 108.9(14) . . ? C31 C32 H32B 111.4(14) . . ? H32A C32 H32B 111(2) . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.461 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.055 #===END data_Compound_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H50 Mg N4 Si2' _chemical_formula_weight 595.27 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' 'Mg' 'Mg' 0.0486 0.0363 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0451(7) _cell_length_b 15.9172(9) _cell_length_c 18.6838(10) _cell_angle_alpha 91.7290(10) _cell_angle_beta 101.3580(10) _cell_angle_gamma 90.4450(10) _cell_volume 3510.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6313 _cell_measurement_theta_min 2.53 _cell_measurement_theta_max 27.46 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 0.147 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.903 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 22299 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 27.51 _reflns_number_total 15436 _reflns_number_gt 12753 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0652P)^2^+0.5985P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15436 _refine_ls_number_parameters 1139 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1168 _refine_ls_wR_factor_gt 0.1101 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.006 _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 Mg1 Mg 0.15084(4) 0.62719(3) -0.23928(3) 0.01536(11) Uani 1 1 d . . . Si1 Si -0.04107(4) 0.72205(3) -0.15870(2) 0.01914(10) Uani 1 1 d . . . Si2 Si 0.28874(4) 0.68795(3) -0.36939(2) 0.02119(10) Uani 1 1 d . . . N1 N -0.00611(11) 0.66596(8) -0.23007(7) 0.0182(3) Uani 1 1 d . . . N2 N 0.27718(11) 0.68177(8) -0.27967(7) 0.0171(3) Uani 1 1 d . . . N3 N 0.13301(11) 0.50120(8) -0.28812(7) 0.0190(3) Uani 1 1 d . . . N4 N 0.21543(11) 0.59084(8) -0.12680(7) 0.0201(3) Uani 1 1 d . . . C1 C -0.09172(13) 0.64556(10) -0.29237(8) 0.0184(3) Uani 1 1 d . . . C2 C -0.09889(13) 0.69211(10) -0.35679(8) 0.0194(3) Uani 1 1 d . . . C3 C -0.17614(14) 0.66838(11) -0.41984(9) 0.0236(3) Uani 1 1 d . . . C4 C -0.25070(14) 0.60058(11) -0.42260(9) 0.0263(4) Uani 1 1 d . . . C5 C -0.24530(15) 0.55655(11) -0.35929(10) 0.0280(4) Uani 1 1 d . . . C6 C -0.16771(14) 0.57714(10) -0.29496(9) 0.0242(3) Uani 1 1 d . . . C7 C -0.02361(16) 0.76794(11) -0.35677(10) 0.0244(4) Uani 1 1 d . . . C8 C -0.33418(19) 0.57600(15) -0.49178(11) 0.0360(5) Uani 1 1 d . . . C9 C -0.1641(2) 0.52236(15) -0.23016(12) 0.0388(5) Uani 1 1 d . . . C10 C 0.07790(18) 0.79410(14) -0.11414(11) 0.0343(4) Uani 1 1 d . . . C11 C -0.0766(2) 0.66001(14) -0.08167(11) 0.0350(4) Uani 1 1 d . . . C12 C -0.16751(17) 0.78866(13) -0.18901(11) 0.0311(4) Uani 1 1 d . . . C13 C 0.36561(13) 0.71985(9) -0.22695(8) 0.0168(3) Uani 1 1 d . . . C14 C 0.46154(13) 0.67389(10) -0.19425(9) 0.0210(3) Uani 1 1 d . . . C15 C 0.54446(15) 0.71081(11) -0.13958(9) 0.0257(4) Uani 1 1 d . . . C16 C 0.53806(15) 0.79326(11) -0.11462(9) 0.0263(4) Uani 1 1 d . . . C17 C 0.44547(15) 0.83915(10) -0.14800(9) 0.0229(3) Uani 1 1 d . . . C18 C 0.36016(13) 0.80510(9) -0.20291(8) 0.0187(3) Uani 1 1 d . . . C19 C 0.47416(17) 0.58239(12) -0.21387(13) 0.0326(4) Uani 1 1 d . . . C20 C 0.6263(2) 0.83153(17) -0.05374(12) 0.0414(5) Uani 1 1 d . . . C21 C 0.26343(16) 0.86028(11) -0.23498(10) 0.0259(4) Uani 1 1 d . . . C22 C 0.42709(17) 0.64774(14) -0.38812(12) 0.0338(4) Uani 1 1 d . . . C23 C 0.27646(18) 0.79688(12) -0.40582(10) 0.0302(4) Uani 1 1 d . . . C24 C 0.17559(17) 0.62281(12) -0.42972(10) 0.0286(4) Uani 1 1 d . . . C25 C 0.05163(14) 0.47870(10) -0.34596(9) 0.0211(3) Uani 1 1 d . . . C26 C 0.05282(14) 0.40348(11) -0.38514(9) 0.0237(3) Uani 1 1 d . . . C27 C 0.14086(15) 0.34869(10) -0.36416(9) 0.0240(3) Uani 1 1 d . . . C28 C 0.22430(15) 0.37036(10) -0.30443(9) 0.0230(3) Uani 1 1 d . . . C29 C 0.21744(14) 0.44666(10) -0.26842(9) 0.0198(3) Uani 1 1 d . . . C30 C 0.15787(15) 0.52757(10) -0.10381(9) 0.0237(3) Uani 1 1 d . . . C31 C 0.17605(17) 0.50411(12) -0.03171(10) 0.0311(4) Uani 1 1 d . . . C32 C 0.25540(18) 0.54762(13) 0.01917(10) 0.0349(5) Uani 1 1 d . . . C33 C 0.31557(17) 0.61278(13) -0.00324(10) 0.0331(4) Uani 1 1 d . . . C34 C 0.29301(15) 0.63239(12) -0.07652(9) 0.0261(4) Uani 1 1 d . . . Mg1' Mg 0.29539(4) 0.88662(3) 0.24425(3) 0.01630(11) Uani 1 1 d . . . Si1' Si 0.05971(4) 0.78307(3) 0.16413(2) 0.01895(10) Uani 1 1 d . . . Si2' Si 0.51983(4) 0.86188(3) 0.37591(2) 0.01861(10) Uani 1 1 d . . . N1' N 0.13425(11) 0.84359(8) 0.23494(7) 0.0184(3) Uani 1 1 d . . . N2' N 0.45076(11) 0.84250(8) 0.28732(7) 0.0179(3) Uani 1 1 d . . . N3' N 0.30883(11) 1.01226(8) 0.29266(7) 0.0179(3) Uani 1 1 d . . . N4' N 0.29404(12) 0.92214(9) 0.13228(7) 0.0238(3) Uani 1 1 d . . . C1' C 0.07691(13) 0.86457(9) 0.29303(8) 0.0173(3) Uani 1 1 d . . . C2' C 0.09138(13) 0.81435(10) 0.35598(8) 0.0204(3) Uani 1 1 d . . . C3' C 0.03541(15) 0.83512(11) 0.41247(9) 0.0247(4) Uani 1 1 d . . . C4' C -0.03598(14) 0.90327(11) 0.41031(9) 0.0250(4) Uani 1 1 d . . . C5' C -0.04815(14) 0.95282(11) 0.34958(9) 0.0239(3) Uani 1 1 d . . . C6' C 0.00769(13) 0.93547(10) 0.29193(8) 0.0210(3) Uani 1 1 d . . . C7' C 0.16651(16) 0.73906(11) 0.36148(10) 0.0257(4) Uani 1 1 d . . . C8' C -0.09832(18) 0.92238(14) 0.47153(11) 0.0340(4) Uani 1 1 d . . . C9' C -0.00562(18) 0.99667(12) 0.23091(11) 0.0289(4) Uani 1 1 d . . . C10' C -0.0461(2) 0.84094(14) 0.09629(12) 0.0418(5) Uani 1 1 d . . . C11' C 0.1558(2) 0.7335(2) 0.10889(14) 0.0544(7) Uani 1 1 d . . . C12' C -0.0285(3) 0.69853(16) 0.19289(12) 0.0480(6) Uani 1 1 d . . . C13' C 0.50285(13) 0.79186(9) 0.24023(8) 0.0167(3) Uani 1 1 d . . . C14' C 0.58714(14) 0.82367(10) 0.20458(8) 0.0208(3) Uani 1 1 d . . . C15' C 0.62829(14) 0.77364(11) 0.15316(9) 0.0232(3) Uani 1 1 d . . . C16' C 0.59036(14) 0.69184(11) 0.13521(9) 0.0232(3) Uani 1 1 d . . . C17' C 0.51167(14) 0.65953(10) 0.17230(9) 0.0220(3) Uani 1 1 d . . . C18' C 0.46899(13) 0.70642(10) 0.22488(8) 0.0190(3) Uani 1 1 d . . . C19' C 0.63171(18) 0.91237(11) 0.22002(12) 0.0303(4) Uani 1 1 d . . . C20' C 0.63302(19) 0.63988(13) 0.07754(11) 0.0330(4) Uani 1 1 d . . . C21' C 0.38924(16) 0.66576(11) 0.26630(10) 0.0265(4) Uani 1 1 d . . . C22' C 0.42363(17) 0.84422(13) 0.44135(10) 0.0303(4) Uani 1 1 d . . . C23' C 0.57827(17) 0.97114(11) 0.39993(10) 0.0278(4) Uani 1 1 d . . . C24' C 0.64101(16) 0.78835(11) 0.39886(10) 0.0271(4) Uani 1 1 d . . . C25' C 0.26380(14) 1.03593(10) 0.35051(8) 0.0204(3) Uani 1 1 d . . . C26' C 0.28632(14) 1.11325(11) 0.38630(9) 0.0238(3) Uani 1 1 d . . . C27' C 0.35750(15) 1.16984(10) 0.36179(9) 0.0240(3) Uani 1 1 d . . . C28' C 0.40447(14) 1.14658(10) 0.30239(9) 0.0212(3) Uani 1 1 d . . . C29' C 0.37807(13) 1.06818(10) 0.26974(8) 0.0191(3) Uani 1 1 d . . . C30' C 0.21372(16) 0.97495(11) 0.10342(9) 0.0271(4) Uani 1 1 d . . . C31' C 0.18942(19) 0.99293(13) 0.02974(10) 0.0362(5) Uani 1 1 d . . . C32' C 0.25119(19) 0.95414(13) -0.01609(10) 0.0386(5) Uani 1 1 d . . . C33' C 0.3341(2) 0.89998(17) 0.01261(11) 0.0462(6) Uani 1 1 d . . . C34' C 0.35359(18) 0.88529(15) 0.08665(10) 0.0398(5) Uani 1 1 d . . . H3 H -0.1770(14) 0.6981(11) -0.4613(9) 0.018(4) Uiso 1 1 d . . . H5 H -0.2942(18) 0.5086(13) -0.3594(11) 0.040(6) Uiso 1 1 d . . . H7A H -0.0331(17) 0.7898(12) -0.4053(11) 0.033(5) Uiso 1 1 d . . . H7B H 0.0570(18) 0.7548(12) -0.3380(11) 0.033(5) Uiso 1 1 d . . . H7C H -0.0403(18) 0.8126(14) -0.3238(12) 0.045(6) Uiso 1 1 d . . . H8A H -0.361(2) 0.5243(18) -0.4900(14) 0.066(8) Uiso 1 1 d . . . H8B H -0.301(2) 0.5754(16) -0.5338(14) 0.060(7) Uiso 1 1 d . . . H8C H -0.394(3) 0.6111(19) -0.5001(16) 0.080(9) Uiso 1 1 d . . . H9A H -0.186(2) 0.4674(18) -0.2476(14) 0.072(8) Uiso 1 1 d . . . H9B H -0.0930(19) 0.5227(13) -0.1979(11) 0.037(6) Uiso 1 1 d . . . H9C H -0.218(2) 0.5414(17) -0.2037(15) 0.070(9) Uiso 1 1 d . . . H10A H 0.148(2) 0.7650(16) -0.0990(14) 0.064(8) Uiso 1 1 d . . . H10B H 0.060(2) 0.8192(15) -0.0710(13) 0.052(7) Uiso 1 1 d . . . H10C H 0.092(3) 0.8408(19) -0.1458(16) 0.088(10) Uiso 1 1 d . . . H11A H -0.091(2) 0.6959(15) -0.0444(13) 0.055(7) Uiso 1 1 d . . . H11B H -0.147(3) 0.6310(19) -0.0978(16) 0.083(10) Uiso 1 1 d . . . H11C H -0.019(2) 0.6246(17) -0.0602(14) 0.064(8) Uiso 1 1 d . . . H12A H -0.185(2) 0.8213(15) -0.1480(14) 0.057(7) Uiso 1 1 d . . . H12B H -0.154(2) 0.8258(15) -0.2262(13) 0.051(7) Uiso 1 1 d . . . H12C H -0.232(2) 0.7577(15) -0.2077(13) 0.054(7) Uiso 1 1 d . . . H15 H 0.6073(18) 0.6790(12) -0.1154(11) 0.036(5) Uiso 1 1 d . . . H17 H 0.4421(16) 0.8933(12) -0.1321(10) 0.028(5) Uiso 1 1 d . . . H19A H 0.4211(19) 0.5623(13) -0.2567(12) 0.037(6) Uiso 1 1 d . . . H19B H 0.457(3) 0.5482(19) -0.1731(16) 0.086(10) Uiso 1 1 d . . . H19C H 0.549(3) 0.5700(17) -0.2157(15) 0.074(9) Uiso 1 1 d . . . H20A H 0.638(3) 0.888(2) -0.0538(19) 0.115(13) Uiso 1 1 d . . . H20B H 0.702(3) 0.802(2) -0.0474(17) 0.094(10) Uiso 1 1 d . . . H20C H 0.609(2) 0.8310(18) -0.0097(16) 0.073(9) Uiso 1 1 d . . . H21A H 0.2768(19) 0.8899(14) -0.2776(12) 0.048(6) Uiso 1 1 d . . . H21B H 0.2525(17) 0.9033(13) -0.2013(11) 0.036(5) Uiso 1 1 d . . . H21C H 0.1941(17) 0.8300(12) -0.2512(10) 0.029(5) Uiso 1 1 d . . . H22A H 0.437(2) 0.6635(17) -0.4350(16) 0.073(8) Uiso 1 1 d . . . H22B H 0.431(2) 0.5890(16) -0.3840(12) 0.049(7) Uiso 1 1 d . . . H22C H 0.490(2) 0.6693(14) -0.3541(12) 0.043(6) Uiso 1 1 d . . . H23A H 0.336(2) 0.8340(14) -0.3835(12) 0.046(6) Uiso 1 1 d . . . H23B H 0.2012(19) 0.8211(13) -0.4009(11) 0.041(6) Uiso 1 1 d . . . H23C H 0.2791(18) 0.7941(13) -0.4562(12) 0.039(6) Uiso 1 1 d . . . H24A H 0.182(2) 0.6271(14) -0.4794(13) 0.052(7) Uiso 1 1 d . . . H24B H 0.098(2) 0.6369(14) -0.4237(12) 0.049(7) Uiso 1 1 d . . . H24C H 0.1848(17) 0.5616(14) -0.4214(11) 0.037(6) Uiso 1 1 d . . . H25 H -0.0050(16) 0.5175(11) -0.3594(9) 0.021(5) Uiso 1 1 d . . . H26 H -0.0073(16) 0.3901(11) -0.4247(10) 0.025(5) Uiso 1 1 d . . . H27 H 0.1440(15) 0.2987(12) -0.3886(10) 0.022(5) Uiso 1 1 d . . . H28 H 0.2807(18) 0.3332(13) -0.2879(11) 0.034(5) Uiso 1 1 d . . . H29 H 0.2730(16) 0.4627(11) -0.2266(10) 0.025(5) Uiso 1 1 d . . . H30 H 0.1058(16) 0.5000(12) -0.1386(10) 0.026(5) Uiso 1 1 d . . . H31 H 0.1311(17) 0.4572(12) -0.0187(10) 0.029(5) Uiso 1 1 d . . . H32 H 0.2696(18) 0.5360(13) 0.0689(12) 0.041(6) Uiso 1 1 d . . . H33 H 0.3679(19) 0.6422(13) 0.0307(12) 0.040(6) Uiso 1 1 d . . . H34 H 0.3323(17) 0.6765(12) -0.0936(10) 0.031(5) Uiso 1 1 d . . . H3' H 0.0476(15) 0.8014(11) 0.4557(10) 0.020(4) Uiso 1 1 d . . . H5' H -0.0950(15) 1.0008(11) 0.3472(9) 0.020(4) Uiso 1 1 d . . . H7D H 0.1785(17) 0.7182(13) 0.4098(12) 0.037(6) Uiso 1 1 d . . . H7E H 0.2356(16) 0.7520(11) 0.3468(10) 0.024(5) Uiso 1 1 d . . . H7F H 0.1302(17) 0.6923(12) 0.3276(11) 0.032(5) Uiso 1 1 d . . . H8D H -0.0479(19) 0.9256(13) 0.5192(12) 0.041(6) Uiso 1 1 d . . . H8E H -0.1360(19) 0.9759(15) 0.4656(12) 0.044(6) Uiso 1 1 d . . . H8F H -0.151(2) 0.8793(17) 0.4763(14) 0.065(8) Uiso 1 1 d . . . H9D H 0.067(3) 1.015(2) 0.2225(17) 0.101(11) Uiso 1 1 d . . . H9E H -0.033(3) 0.975(2) 0.1897(18) 0.094(11) Uiso 1 1 d . . . H9F H -0.032(2) 1.0505(18) 0.2441(14) 0.066(8) Uiso 1 1 d . . . H10D H -0.079(2) 0.8034(15) 0.0584(13) 0.053(7) Uiso 1 1 d . . . H10E H -0.110(3) 0.8650(19) 0.1187(16) 0.086(10) Uiso 1 1 d . . . H10F H -0.010(3) 0.8902(19) 0.0769(15) 0.081(9) Uiso 1 1 d . . . H11D H 0.118(3) 0.690(2) 0.0805(17) 0.087(10) Uiso 1 1 d . . . H11E H 0.181(4) 0.767(3) 0.073(2) 0.146(17) Uiso 1 1 d . . . H11F H 0.226(3) 0.7203(17) 0.1312(15) 0.071(8) Uiso 1 1 d . . . H12D H -0.076(3) 0.716(2) 0.2237(18) 0.092(11) Uiso 1 1 d . . . H12E H 0.021(2) 0.6562(18) 0.2155(15) 0.070(9) Uiso 1 1 d . . . H12F H -0.073(2) 0.6690(14) 0.1506(13) 0.050(6) Uiso 1 1 d . . . H15' H 0.6814(16) 0.7963(11) 0.1274(10) 0.026(5) Uiso 1 1 d . . . H17' H 0.4883(15) 0.6004(12) 0.1634(10) 0.025(5) Uiso 1 1 d . . . H19D H 0.683(2) 0.9184(14) 0.2686(13) 0.051(7) Uiso 1 1 d . . . H19E H 0.6687(19) 0.9309(13) 0.1816(12) 0.045(6) Uiso 1 1 d . . . H19F H 0.5765(19) 0.9496(14) 0.2241(11) 0.042(6) Uiso 1 1 d . . . H20D H 0.708(3) 0.6533(17) 0.0795(15) 0.073(9) Uiso 1 1 d . . . H20E H 0.590(2) 0.6503(15) 0.0282(14) 0.059(7) Uiso 1 1 d . . . H20F H 0.620(2) 0.5797(17) 0.0828(13) 0.062(7) Uiso 1 1 d . . . H21D H 0.383(2) 0.6041(16) 0.2541(13) 0.055(7) Uiso 1 1 d . . . H21E H 0.316(2) 0.6887(14) 0.2559(12) 0.046(6) Uiso 1 1 d . . . H21F H 0.4145(16) 0.6745(11) 0.3187(11) 0.025(5) Uiso 1 1 d . . . H22D H 0.460(2) 0.8655(14) 0.4900(13) 0.049(6) Uiso 1 1 d . . . H22E H 0.4062(18) 0.7845(14) 0.4456(11) 0.040(6) Uiso 1 1 d . . . H22F H 0.352(2) 0.8742(14) 0.4280(12) 0.046(6) Uiso 1 1 d . . . H23D H 0.518(2) 1.0140(15) 0.3991(12) 0.053(7) Uiso 1 1 d . . . H23E H 0.6168(19) 0.9732(13) 0.4481(12) 0.044(6) Uiso 1 1 d . . . H23F H 0.6322(19) 0.9869(14) 0.3698(12) 0.044(6) Uiso 1 1 d . . . H24D H 0.6724(18) 0.7938(13) 0.4483(13) 0.042(6) Uiso 1 1 d . . . H24E H 0.6183(18) 0.7314(14) 0.3876(11) 0.039(6) Uiso 1 1 d . . . H24F H 0.7005(18) 0.8005(13) 0.3729(11) 0.036(6) Uiso 1 1 d . . . H25' H 0.2157(15) 0.9974(11) 0.3658(9) 0.017(4) Uiso 1 1 d . . . H26' H 0.2510(16) 1.1259(11) 0.4249(10) 0.024(5) Uiso 1 1 d . . . H27' H 0.3716(17) 1.2238(12) 0.3854(10) 0.032(5) Uiso 1 1 d . . . H28' H 0.4549(15) 1.1834(11) 0.2841(9) 0.019(4) Uiso 1 1 d . . . H29' H 0.4081(13) 1.0506(10) 0.2295(9) 0.010(4) Uiso 1 1 d . . . H30' H 0.1703(16) 1.0029(12) 0.1347(10) 0.026(5) Uiso 1 1 d . . . H31' H 0.1327(19) 1.0310(14) 0.0114(12) 0.042(6) Uiso 1 1 d . . . H32' H 0.236(2) 0.9635(14) -0.0657(13) 0.052(7) Uiso 1 1 d . . . H33' H 0.374(2) 0.8705(16) -0.0156(14) 0.060(7) Uiso 1 1 d . . . H34' H 0.4097(19) 0.8486(13) 0.1090(12) 0.041(6) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0145(3) 0.0163(2) 0.0149(2) 0.00122(19) 0.00209(19) -0.0019(2) Si1 0.0186(2) 0.0213(2) 0.0182(2) 0.00322(16) 0.00476(17) 0.00141(17) Si2 0.0202(2) 0.0265(2) 0.0176(2) -0.00215(17) 0.00614(17) -0.00720(18) N1 0.0141(6) 0.0214(6) 0.0188(6) 0.0029(5) 0.0025(5) -0.0012(5) N2 0.0147(6) 0.0190(6) 0.0177(6) -0.0004(5) 0.0034(5) -0.0031(5) N3 0.0193(7) 0.0182(6) 0.0197(6) 0.0007(5) 0.0047(5) -0.0034(5) N4 0.0192(7) 0.0235(7) 0.0181(6) 0.0026(5) 0.0042(5) 0.0042(5) C1 0.0159(8) 0.0203(7) 0.0193(7) 0.0002(6) 0.0040(6) 0.0029(6) C2 0.0179(8) 0.0201(7) 0.0209(8) 0.0016(6) 0.0053(6) 0.0034(6) C3 0.0242(9) 0.0270(8) 0.0197(8) 0.0018(7) 0.0044(7) 0.0053(7) C4 0.0194(8) 0.0328(9) 0.0253(8) -0.0067(7) 0.0020(7) 0.0035(7) C5 0.0197(9) 0.0281(9) 0.0347(10) -0.0034(7) 0.0029(7) -0.0056(7) C6 0.0180(8) 0.0273(8) 0.0270(8) 0.0025(7) 0.0034(7) -0.0026(7) C7 0.0260(9) 0.0234(8) 0.0240(8) 0.0061(7) 0.0045(7) -0.0002(7) C8 0.0293(11) 0.0455(12) 0.0292(10) -0.0098(9) -0.0022(8) -0.0014(10) C9 0.0324(11) 0.0421(12) 0.0389(11) 0.0140(9) -0.0016(10) -0.0174(10) C10 0.0319(11) 0.0414(11) 0.0290(10) -0.0095(9) 0.0060(8) -0.0070(9) C11 0.0478(13) 0.0338(10) 0.0288(10) 0.0086(8) 0.0189(9) 0.0074(10) C12 0.0293(10) 0.0344(10) 0.0311(10) 0.0052(8) 0.0087(8) 0.0105(8) C13 0.0167(8) 0.0195(7) 0.0159(7) 0.0014(6) 0.0071(6) -0.0037(6) C14 0.0169(8) 0.0224(8) 0.0240(8) 0.0030(6) 0.0050(6) -0.0032(6) C15 0.0170(8) 0.0341(9) 0.0256(8) 0.0069(7) 0.0027(7) -0.0039(7) C16 0.0231(9) 0.0376(9) 0.0187(8) -0.0006(7) 0.0058(7) -0.0130(7) C17 0.0289(9) 0.0223(8) 0.0200(8) -0.0045(6) 0.0123(7) -0.0098(7) C18 0.0212(8) 0.0200(7) 0.0171(7) 0.0008(6) 0.0093(6) -0.0036(6) C19 0.0224(10) 0.0237(9) 0.0489(12) 0.0015(8) 0.0005(9) 0.0029(7) C20 0.0363(12) 0.0581(14) 0.0263(10) -0.0072(9) -0.0002(9) -0.0183(11) C21 0.0306(10) 0.0206(8) 0.0282(9) -0.0006(7) 0.0098(8) 0.0024(7) C22 0.0290(10) 0.0437(12) 0.0319(10) -0.0076(9) 0.0153(8) -0.0064(9) C23 0.0343(11) 0.0341(10) 0.0232(9) 0.0048(7) 0.0082(8) -0.0100(9) C24 0.0306(10) 0.0363(10) 0.0189(8) -0.0016(7) 0.0052(7) -0.0104(8) C25 0.0184(8) 0.0213(8) 0.0231(8) 0.0009(6) 0.0030(6) -0.0006(7) C26 0.0196(8) 0.0272(8) 0.0226(8) -0.0035(7) 0.0006(7) -0.0041(7) C27 0.0250(9) 0.0199(8) 0.0269(8) -0.0052(7) 0.0061(7) -0.0022(7) C28 0.0217(9) 0.0225(8) 0.0252(8) 0.0003(7) 0.0059(7) 0.0015(7) C29 0.0177(8) 0.0226(8) 0.0187(7) 0.0001(6) 0.0027(6) -0.0039(6) C30 0.0260(9) 0.0234(8) 0.0235(8) 0.0038(7) 0.0086(7) 0.0035(7) C31 0.0397(11) 0.0289(9) 0.0298(9) 0.0105(7) 0.0174(8) 0.0112(8) C32 0.0450(12) 0.0436(11) 0.0180(8) 0.0097(8) 0.0094(8) 0.0198(9) C33 0.0282(10) 0.0488(11) 0.0200(8) -0.0009(8) -0.0004(7) 0.0076(9) C34 0.0230(9) 0.0342(9) 0.0206(8) 0.0006(7) 0.0029(7) 0.0009(7) Mg1' 0.0153(3) 0.0190(2) 0.0148(2) 0.00070(19) 0.0034(2) 0.0003(2) Si1' 0.0186(2) 0.0210(2) 0.0170(2) -0.00012(16) 0.00328(17) -0.00121(17) Si2' 0.0181(2) 0.0191(2) 0.0176(2) -0.00209(16) 0.00121(17) 0.00178(17) N1' 0.0170(7) 0.0223(6) 0.0166(6) 0.0006(5) 0.0050(5) -0.0009(5) N2' 0.0163(7) 0.0195(6) 0.0176(6) -0.0019(5) 0.0033(5) 0.0013(5) N3' 0.0156(6) 0.0193(6) 0.0187(6) 0.0013(5) 0.0027(5) 0.0011(5) N4' 0.0194(7) 0.0337(8) 0.0188(7) 0.0031(6) 0.0051(5) -0.0037(6) C1' 0.0151(7) 0.0215(7) 0.0151(7) -0.0008(6) 0.0028(6) -0.0047(6) C2' 0.0187(8) 0.0248(8) 0.0167(7) -0.0008(6) 0.0018(6) -0.0061(6) C3' 0.0238(9) 0.0328(9) 0.0167(7) -0.0007(7) 0.0031(7) -0.0115(7) C4' 0.0188(8) 0.0358(9) 0.0206(8) -0.0079(7) 0.0064(7) -0.0107(7) C5' 0.0173(8) 0.0290(9) 0.0256(8) -0.0064(7) 0.0055(7) -0.0021(7) C6' 0.0168(8) 0.0254(8) 0.0203(8) -0.0002(6) 0.0027(6) -0.0023(6) C7' 0.0281(10) 0.0279(9) 0.0211(8) 0.0069(7) 0.0039(7) -0.0017(7) C8' 0.0300(10) 0.0479(12) 0.0268(10) -0.0112(9) 0.0145(8) -0.0121(9) C9' 0.0325(11) 0.0272(9) 0.0285(9) 0.0054(8) 0.0088(8) 0.0091(8) C10' 0.0423(13) 0.0330(10) 0.0386(11) -0.0016(9) -0.0193(10) -0.0014(10) C11' 0.0281(12) 0.090(2) 0.0402(13) -0.0375(14) 0.0012(10) 0.0074(13) C12' 0.0684(17) 0.0440(13) 0.0277(10) 0.0001(9) 0.0018(11) -0.0348(13) C13' 0.0143(7) 0.0185(7) 0.0155(7) -0.0009(6) -0.0010(6) 0.0023(6) C14' 0.0202(8) 0.0205(7) 0.0216(8) 0.0013(6) 0.0038(6) 0.0006(6) C15' 0.0193(8) 0.0292(9) 0.0227(8) 0.0032(7) 0.0076(7) 0.0017(7) C16' 0.0210(8) 0.0282(8) 0.0191(8) -0.0016(6) 0.0008(6) 0.0085(7) C17' 0.0225(8) 0.0188(7) 0.0216(8) -0.0019(6) -0.0026(6) 0.0030(6) C18' 0.0164(8) 0.0195(7) 0.0196(7) 0.0009(6) 0.0000(6) 0.0007(6) C19' 0.0315(10) 0.0227(9) 0.0412(11) -0.0019(8) 0.0185(9) -0.0061(8) C20' 0.0338(11) 0.0378(11) 0.0281(10) -0.0086(8) 0.0093(8) 0.0072(9) C21' 0.0268(10) 0.0223(8) 0.0308(10) -0.0013(7) 0.0068(8) -0.0049(7) C22' 0.0314(10) 0.0394(11) 0.0206(8) -0.0025(8) 0.0066(8) -0.0007(9) C23' 0.0302(10) 0.0233(8) 0.0261(9) -0.0047(7) -0.0028(8) 0.0003(8) C24' 0.0283(10) 0.0244(9) 0.0252(9) -0.0021(7) -0.0025(8) 0.0062(7) C25' 0.0170(8) 0.0249(8) 0.0195(7) 0.0020(6) 0.0044(6) -0.0011(6) C26' 0.0226(9) 0.0286(8) 0.0218(8) -0.0043(7) 0.0086(7) 0.0003(7) C27' 0.0234(9) 0.0222(8) 0.0255(8) -0.0042(7) 0.0034(7) -0.0006(7) C28' 0.0176(8) 0.0214(8) 0.0243(8) 0.0032(6) 0.0033(6) -0.0006(6) C29' 0.0166(8) 0.0228(8) 0.0185(7) 0.0019(6) 0.0044(6) 0.0030(6) C30' 0.0307(10) 0.0264(9) 0.0242(8) 0.0052(7) 0.0048(7) -0.0031(7) C31' 0.0416(12) 0.0341(10) 0.0289(10) 0.0124(8) -0.0044(9) -0.0069(9) C32' 0.0493(13) 0.0482(12) 0.0156(8) 0.0044(8) 0.0001(8) -0.0227(10) C33' 0.0457(13) 0.0739(16) 0.0216(9) -0.0011(10) 0.0137(9) -0.0009(12) C34' 0.0310(11) 0.0690(15) 0.0212(9) 0.0048(9) 0.0089(8) 0.0098(10) _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 Mg1 N2 2.0278(13) . ? Mg1 N1 2.0307(14) . ? Mg1 N3 2.1694(13) . ? Mg1 N4 2.1892(14) . ? Si1 N1 1.7053(14) . ? Si1 C12 1.8670(19) . ? Si1 C10 1.873(2) . ? Si1 C11 1.8843(19) . ? Si2 N2 1.7149(13) . ? Si2 C24 1.8724(18) . ? Si2 C23 1.8781(19) . ? Si2 C22 1.882(2) . ? N1 C1 1.4223(19) . ? N2 C13 1.4188(19) . ? N3 C29 1.345(2) . ? N3 C25 1.346(2) . ? N4 C34 1.342(2) . ? N4 C30 1.346(2) . ? C1 C6 1.411(2) . ? C1 C2 1.421(2) . ? C2 C3 1.390(2) . ? C2 C7 1.504(2) . ? C3 C4 1.392(2) . ? C3 H3 0.918(17) . ? C4 C5 1.384(3) . ? C4 C8 1.512(2) . ? C5 C6 1.398(2) . ? C5 H5 0.96(2) . ? C6 C9 1.507(3) . ? C7 H7A 0.97(2) . ? C7 H7B 0.99(2) . ? C7 H7C 0.97(2) . ? C8 H8A 0.89(3) . ? C8 H8B 0.95(3) . ? C8 H8C 0.91(3) . ? C9 H9A 0.94(3) . ? C9 H9B 0.94(2) . ? C9 H9C 0.94(3) . ? C10 H10A 0.97(3) . ? C10 H10B 0.95(2) . ? C10 H10C 1.00(3) . ? C11 H11A 0.93(3) . ? C11 H11B 0.95(3) . ? C11 H11C 0.93(3) . ? C12 H12A 0.97(3) . ? C12 H12B 0.96(2) . ? C12 H12C 0.92(3) . ? C13 C14 1.416(2) . ? C13 C18 1.422(2) . ? C14 C15 1.393(2) . ? C14 C19 1.507(2) . ? C15 C16 1.387(3) . ? C15 H15 0.96(2) . ? C16 C17 1.390(3) . ? C16 C20 1.505(2) . ? C17 C18 1.395(2) . ? C17 H17 0.91(2) . ? C18 C21 1.504(2) . ? C19 H19A 0.97(2) . ? C19 H19B 1.00(3) . ? C19 H19C 0.93(3) . ? C20 H20A 0.91(4) . ? C20 H20B 1.01(3) . ? C20 H20C 0.89(3) . ? C21 H21A 0.98(2) . ? C21 H21B 0.94(2) . ? C21 H21C 0.95(2) . ? C22 H22A 0.95(3) . ? C22 H22B 0.94(2) . ? C22 H22C 0.95(2) . ? C23 H23A 0.95(2) . ? C23 H23B 1.01(2) . ? C23 H23C 0.95(2) . ? C24 H24A 0.95(2) . ? C24 H24B 0.99(2) . ? C24 H24C 0.99(2) . ? C25 C26 1.386(2) . ? C25 H25 0.926(19) . ? C26 C27 1.382(2) . ? C26 H26 0.945(19) . ? C27 C28 1.380(2) . ? C27 H27 0.910(18) . ? C28 C29 1.381(2) . ? C28 H28 0.92(2) . ? C29 H29 0.950(18) . ? C30 C31 1.385(2) . ? C30 H30 0.909(19) . ? C31 C32 1.374(3) . ? C31 H31 0.982(19) . ? C32 C33 1.382(3) . ? C32 H32 0.94(2) . ? C33 C34 1.388(2) . ? C33 H33 0.92(2) . ? C34 H34 0.94(2) . ? Mg1' N2' 2.0259(14) . ? Mg1' N1' 2.0263(14) . ? Mg1' N3' 2.1614(14) . ? Mg1' N4' 2.1806(14) . ? Si1' N1' 1.7106(13) . ? Si1' C11' 1.861(2) . ? Si1' C12' 1.864(2) . ? Si1' C10' 1.879(2) . ? Si2' N2' 1.7175(13) . ? Si2' C22' 1.8681(19) . ? Si2' C24' 1.8694(18) . ? Si2' C23' 1.8791(18) . ? N1' C1' 1.4295(19) . ? N2' C13' 1.4141(19) . ? N3' C25' 1.347(2) . ? N3' C29' 1.350(2) . ? N4' C30' 1.330(2) . ? N4' C34' 1.343(2) . ? C1' C6' 1.407(2) . ? C1' C2' 1.425(2) . ? C2' C3' 1.393(2) . ? C2' C7' 1.501(2) . ? C3' C4' 1.386(3) . ? C3' H3' 0.971(17) . ? C4' C5' 1.386(2) . ? C4' C8' 1.512(2) . ? C5' C6' 1.400(2) . ? C5' H5' 0.949(18) . ? C6' C9' 1.507(2) . ? C7' H7D 0.96(2) . ? C7' H7E 0.95(2) . ? C7' H7F 1.00(2) . ? C8' H8D 0.97(2) . ? C8' H8E 0.97(2) . ? C8' H8F 0.95(3) . ? C9' H9D 0.96(4) . ? C9' H9E 0.84(3) . ? C9' H9F 0.96(3) . ? C10' H10D 0.94(2) . ? C10' H10E 1.02(3) . ? C10' H10F 1.00(3) . ? C11' H11D 0.92(3) . ? C11' H11E 0.96(5) . ? C11' H11F 0.90(3) . ? C12' H12D 0.92(3) . ? C12' H12E 0.95(3) . ? C12' H12F 0.97(2) . ? C13' C14' 1.417(2) . ? C13' C18' 1.421(2) . ? C14' C15' 1.397(2) . ? C14' C19' 1.506(2) . ? C15' C16' 1.386(2) . ? C15' H15' 0.947(19) . ? C16' C17' 1.384(2) . ? C16' C20' 1.510(2) . ? C17' C18' 1.395(2) . ? C17' H17' 0.980(18) . ? C18' C21' 1.501(2) . ? C19' H19D 0.99(2) . ? C19' H19E 0.97(2) . ? C19' H19F 0.91(2) . ? C20' H20D 0.92(3) . ? C20' H20E 0.98(3) . ? C20' H20F 0.98(3) . ? C21' H21D 1.00(2) . ? C21' H21E 0.95(2) . ? C21' H21F 0.971(19) . ? C22' H22D 0.98(2) . ? C22' H22E 0.98(2) . ? C22' H22F 0.98(2) . ? C23' H23D 1.00(3) . ? C23' H23E 0.93(2) . ? C23' H23F 0.98(2) . ? C24' H24D 0.93(2) . ? C24' H24E 0.95(2) . ? C24' H24F 0.96(2) . ? C25' C26' 1.382(2) . ? C25' H25' 0.929(17) . ? C26' C27' 1.387(2) . ? C26' H26' 0.925(19) . ? C27' C28' 1.384(2) . ? C27' H27' 0.95(2) . ? C28' C29' 1.379(2) . ? C28' H28' 0.958(18) . ? C29' H29' 0.934(16) . ? C30' C31' 1.389(2) . ? C30' H30' 0.96(2) . ? C31' C32' 1.376(3) . ? C31' H31' 0.94(2) . ? C32' C33' 1.363(3) . ? C32' H32' 0.93(2) . ? C33' C34' 1.384(3) . ? C33' H33' 0.91(3) . ? C34' H34' 0.94(2) . ? 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 N2 Mg1 N1 132.61(6) . . ? N2 Mg1 N3 104.96(5) . . ? N1 Mg1 N3 107.47(5) . . ? N2 Mg1 N4 109.55(5) . . ? N1 Mg1 N4 99.83(5) . . ? N3 Mg1 N4 96.94(5) . . ? N1 Si1 C12 111.61(8) . . ? N1 Si1 C10 111.07(8) . . ? C12 Si1 C10 107.19(10) . . ? N1 Si1 C11 116.82(8) . . ? C12 Si1 C11 104.79(10) . . ? C10 Si1 C11 104.66(10) . . ? N2 Si2 C24 110.64(7) . . ? N2 Si2 C23 114.76(8) . . ? C24 Si2 C23 106.34(9) . . ? N2 Si2 C22 113.44(8) . . ? C24 Si2 C22 105.86(9) . . ? C23 Si2 C22 105.13(10) . . ? C1 N1 Si1 119.19(10) . . ? C1 N1 Mg1 113.98(10) . . ? Si1 N1 Mg1 126.77(7) . . ? C13 N2 Si2 116.68(10) . . ? C13 N2 Mg1 115.55(9) . . ? Si2 N2 Mg1 127.77(7) . . ? C29 N3 C25 117.09(14) . . ? C29 N3 Mg1 118.62(10) . . ? C25 N3 Mg1 123.28(11) . . ? C34 N4 C30 117.37(14) . . ? C34 N4 Mg1 126.88(11) . . ? C30 N4 Mg1 114.91(11) . . ? C6 C1 C2 117.36(14) . . ? C6 C1 N1 122.72(14) . . ? C2 C1 N1 119.82(13) . . ? C3 C2 C1 120.27(15) . . ? C3 C2 C7 119.68(14) . . ? C1 C2 C7 120.05(14) . . ? C2 C3 C4 122.41(16) . . ? C2 C3 H3 118.6(11) . . ? C4 C3 H3 119.0(11) . . ? C5 C4 C3 117.18(15) . . ? C5 C4 C8 121.33(17) . . ? C3 C4 C8 121.49(17) . . ? C4 C5 C6 122.47(16) . . ? C4 C5 H5 119.6(12) . . ? C6 C5 H5 117.9(12) . . ? C5 C6 C1 120.28(15) . . ? C5 C6 C9 118.43(16) . . ? C1 C6 C9 121.23(15) . . ? C2 C7 H7A 110.5(12) . . ? C2 C7 H7B 111.4(11) . . ? H7A C7 H7B 110.3(16) . . ? C2 C7 H7C 111.6(13) . . ? H7A C7 H7C 108.4(17) . . ? H7B C7 H7C 104.4(17) . . ? C4 C8 H8A 111.4(17) . . ? C4 C8 H8B 112.8(15) . . ? H8A C8 H8B 105(2) . . ? C4 C8 H8C 112.0(18) . . ? H8A C8 H8C 108(2) . . ? H8B C8 H8C 107(2) . . ? C6 C9 H9A 108.3(16) . . ? C6 C9 H9B 113.8(12) . . ? H9A C9 H9B 111(2) . . ? C6 C9 H9C 108.7(17) . . ? H9A C9 H9C 107(2) . . ? H9B C9 H9C 108(2) . . ? Si1 C10 H10A 112.7(15) . . ? Si1 C10 H10B 109.3(14) . . ? H10A C10 H10B 106(2) . . ? Si1 C10 H10C 113.3(17) . . ? H10A C10 H10C 108(2) . . ? H10B C10 H10C 107(2) . . ? Si1 C11 H11A 110.6(14) . . ? Si1 C11 H11B 109.6(17) . . ? H11A C11 H11B 103(2) . . ? Si1 C11 H11C 113.9(16) . . ? H11A C11 H11C 106(2) . . ? H11B C11 H11C 113(2) . . ? Si1 C12 H12A 110.6(14) . . ? Si1 C12 H12B 110.5(14) . . ? H12A C12 H12B 109.7(19) . . ? Si1 C12 H12C 112.9(15) . . ? H12A C12 H12C 106(2) . . ? H12B C12 H12C 107.5(19) . . ? C14 C13 N2 121.44(14) . . ? C14 C13 C18 117.06(14) . . ? N2 C13 C18 121.48(14) . . ? C15 C14 C13 120.72(15) . . ? C15 C14 C19 117.68(16) . . ? C13 C14 C19 121.50(15) . . ? C16 C15 C14 122.43(16) . . ? C16 C15 H15 116.5(12) . . ? C14 C15 H15 121.0(12) . . ? C15 C16 C17 116.91(15) . . ? C15 C16 C20 121.90(18) . . ? C17 C16 C20 121.18(18) . . ? C16 C17 C18 122.87(16) . . ? C16 C17 H17 116.7(12) . . ? C18 C17 H17 120.4(12) . . ? C17 C18 C13 119.98(15) . . ? C17 C18 C21 118.45(15) . . ? C13 C18 C21 121.58(14) . . ? C14 C19 H19A 114.1(12) . . ? C14 C19 H19B 108.1(17) . . ? H19A C19 H19B 105(2) . . ? C14 C19 H19C 111.4(17) . . ? H19A C19 H19C 113(2) . . ? H19B C19 H19C 104(2) . . ? C16 C20 H20A 117(2) . . ? C16 C20 H20B 113.3(18) . . ? H20A C20 H20B 110(3) . . ? C16 C20 H20C 115.3(18) . . ? H20A C20 H20C 96(3) . . ? H20B C20 H20C 104(2) . . ? C18 C21 H21A 113.0(13) . . ? C18 C21 H21B 111.0(12) . . ? H21A C21 H21B 104.6(17) . . ? C18 C21 H21C 113.2(12) . . ? H21A C21 H21C 105.3(17) . . ? H21B C21 H21C 109.2(17) . . ? Si2 C22 H22A 110.6(17) . . ? Si2 C22 H22B 110.7(15) . . ? H22A C22 H22B 111(2) . . ? Si2 C22 H22C 112.8(13) . . ? H22A C22 H22C 107(2) . . ? H22B C22 H22C 105.2(19) . . ? Si2 C23 H23A 114.0(13) . . ? Si2 C23 H23B 109.7(12) . . ? H23A C23 H23B 110.0(18) . . ? Si2 C23 H23C 109.1(13) . . ? H23A C23 H23C 106.0(18) . . ? H23B C23 H23C 107.7(17) . . ? Si2 C24 H24A 110.1(14) . . ? Si2 C24 H24B 113.6(13) . . ? H24A C24 H24B 110.4(19) . . ? Si2 C24 H24C 112.5(12) . . ? H24A C24 H24C 102.9(18) . . ? H24B C24 H24C 106.8(18) . . ? N3 C25 C26 122.84(15) . . ? N3 C25 H25 116.0(11) . . ? C26 C25 H25 121.2(11) . . ? C27 C26 C25 119.02(15) . . ? C27 C26 H26 121.5(11) . . ? C25 C26 H26 119.5(11) . . ? C28 C27 C26 118.88(16) . . ? C28 C27 H27 119.9(11) . . ? C26 C27 H27 121.2(11) . . ? C27 C28 C29 118.66(16) . . ? C27 C28 H28 120.0(13) . . ? C29 C28 H28 121.2(13) . . ? N3 C29 C28 123.50(15) . . ? N3 C29 H29 116.0(11) . . ? C28 C29 H29 120.4(11) . . ? N4 C30 C31 122.95(17) . . ? N4 C30 H30 116.2(12) . . ? C31 C30 H30 120.9(12) . . ? C32 C31 C30 118.94(17) . . ? C32 C31 H31 122.4(11) . . ? C30 C31 H31 118.7(11) . . ? C31 C32 C33 119.08(16) . . ? C31 C32 H32 122.9(13) . . ? C33 C32 H32 118.0(13) . . ? C32 C33 C34 118.67(18) . . ? C32 C33 H33 119.2(13) . . ? C34 C33 H33 122.2(13) . . ? N4 C34 C33 122.99(17) . . ? N4 C34 H34 116.1(12) . . ? C33 C34 H34 120.9(12) . . ? N2' Mg1' N1' 135.09(6) . . ? N2' Mg1' N3' 100.40(5) . . ? N1' Mg1' N3' 109.06(5) . . ? N2' Mg1' N4' 108.53(6) . . ? N1' Mg1' N4' 100.74(5) . . ? N3' Mg1' N4' 97.12(5) . . ? N1' Si1' C11' 111.12(9) . . ? N1' Si1' C12' 114.09(8) . . ? C11' Si1' C12' 108.21(15) . . ? N1' Si1' C10' 115.32(8) . . ? C11' Si1' C10' 104.62(13) . . ? C12' Si1' C10' 102.67(12) . . ? N2' Si2' C22' 111.15(8) . . ? N2' Si2' C24' 109.57(7) . . ? C22' Si2' C24' 107.53(9) . . ? N2' Si2' C23' 116.86(8) . . ? C22' Si2' C23' 104.29(9) . . ? C24' Si2' C23' 106.95(9) . . ? C1' N1' Si1' 116.30(10) . . ? C1' N1' Mg1' 117.55(10) . . ? Si1' N1' Mg1' 126.14(7) . . ? C13' N2' Si2' 119.37(10) . . ? C13' N2' Mg1' 116.38(9) . . ? Si2' N2' Mg1' 124.24(7) . . ? C25' N3' C29' 117.01(13) . . ? C25' N3' Mg1' 124.24(11) . . ? C29' N3' Mg1' 118.23(10) . . ? C30' N4' C34' 117.01(15) . . ? C30' N4' Mg1' 116.32(11) . . ? C34' N4' Mg1' 125.68(13) . . ? C6' C1' C2' 117.49(14) . . ? C6' C1' N1' 122.40(13) . . ? C2' C1' N1' 120.09(14) . . ? C3' C2' C1' 119.87(15) . . ? C3' C2' C7' 119.94(15) . . ? C1' C2' C7' 120.19(14) . . ? C4' C3' C2' 122.69(16) . . ? C4' C3' H3' 118.2(11) . . ? C2' C3' H3' 119.1(11) . . ? C3' C4' C5' 117.22(15) . . ? C3' C4' C8' 121.30(17) . . ? C5' C4' C8' 121.48(17) . . ? C4' C5' C6' 122.30(16) . . ? C4' C5' H5' 119.1(11) . . ? C6' C5' H5' 118.6(11) . . ? C5' C6' C1' 120.38(15) . . ? C5' C6' C9' 117.83(16) . . ? C1' C6' C9' 121.75(15) . . ? C2' C7' H7D 110.2(12) . . ? C2' C7' H7E 110.8(11) . . ? H7D C7' H7E 112.2(17) . . ? C2' C7' H7F 110.8(11) . . ? H7D C7' H7F 106.9(16) . . ? H7E C7' H7F 105.9(16) . . ? C4' C8' H8D 112.5(13) . . ? C4' C8' H8E 111.5(13) . . ? H8D C8' H8E 106.3(18) . . ? C4' C8' H8F 112.4(16) . . ? H8D C8' H8F 103.7(19) . . ? H8E C8' H8F 110(2) . . ? C6' C9' H9D 111.2(19) . . ? C6' C9' H9E 114(2) . . ? H9D C9' H9E 99(3) . . ? C6' C9' H9F 113.1(16) . . ? H9D C9' H9F 98(2) . . ? H9E C9' H9F 119(3) . . ? Si1' C10' H10D 108.9(14) . . ? Si1' C10' H10E 112.4(16) . . ? H10D C10' H10E 107(2) . . ? Si1' C10' H10F 111.7(17) . . ? H10D C10' H10F 111(2) . . ? H10E C10' H10F 106(2) . . ? Si1' C11' H11D 109(2) . . ? Si1' C11' H11E 118(3) . . ? H11D C11' H11E 102(3) . . ? Si1' C11' H11F 118.7(18) . . ? H11D C11' H11F 113(3) . . ? H11E C11' H11F 94(3) . . ? Si1' C12' H12D 115(2) . . ? Si1' C12' H12E 108.4(17) . . ? H12D C12' H12E 110(2) . . ? Si1' C12' H12F 110.6(13) . . ? H12D C12' H12F 109(2) . . ? H12E C12' H12F 103(2) . . ? N2' C13' C14' 122.41(13) . . ? N2' C13' C18' 120.44(14) . . ? C14' C13' C18' 117.12(14) . . ? C15' C14' C13' 120.34(14) . . ? C15' C14' C19' 118.90(15) . . ? C13' C14' C19' 120.75(15) . . ? C16' C15' C14' 122.34(15) . . ? C16' C15' H15' 117.6(11) . . ? C14' C15' H15' 120.0(11) . . ? C17' C16' C15' 117.33(15) . . ? C17' C16' C20' 121.21(16) . . ? C15' C16' C20' 121.46(16) . . ? C16' C17' C18' 122.61(15) . . ? C16' C17' H17' 118.8(11) . . ? C18' C17' H17' 118.5(11) . . ? C17' C18' C13' 120.06(15) . . ? C17' C18' C21' 119.77(14) . . ? C13' C18' C21' 120.16(14) . . ? C14' C19' H19D 111.6(13) . . ? C14' C19' H19E 110.9(13) . . ? H19D C19' H19E 111.5(19) . . ? C14' C19' H19F 112.7(14) . . ? H19D C19' H19F 102.2(19) . . ? H19E C19' H19F 107.7(18) . . ? C16' C20' H20D 108.8(17) . . ? C16' C20' H20E 111.9(15) . . ? H20D C20' H20E 109(2) . . ? C16' C20' H20F 111.2(15) . . ? H20D C20' H20F 113(2) . . ? H20E C20' H20F 103(2) . . ? C18' C21' H21D 109.9(14) . . ? C18' C21' H21E 112.7(13) . . ? H21D C21' H21E 108.3(19) . . ? C18' C21' H21F 111.4(11) . . ? H21D C21' H21F 109.4(17) . . ? H21E C21' H21F 104.9(17) . . ? Si2' C22' H22D 109.2(14) . . ? Si2' C22' H22E 112.6(13) . . ? H22D C22' H22E 107.1(17) . . ? Si2' C22' H22F 112.3(13) . . ? H22D C22' H22F 107.1(18) . . ? H22E C22' H22F 108.3(18) . . ? Si2' C23' H23D 112.9(13) . . ? Si2' C23' H23E 109.0(13) . . ? H23D C23' H23E 103.7(19) . . ? Si2' C23' H23F 111.7(13) . . ? H23D C23' H23F 111.8(18) . . ? H23E C23' H23F 107.2(19) . . ? Si2' C24' H24D 109.7(14) . . ? Si2' C24' H24E 112.1(13) . . ? H24D C24' H24E 108.6(18) . . ? Si2' C24' H24F 112.0(12) . . ? H24D C24' H24F 106.9(18) . . ? H24E C24' H24F 107.4(18) . . ? N3' C25' C26' 122.86(15) . . ? N3' C25' H25' 116.6(10) . . ? C26' C25' H25' 120.5(10) . . ? C25' C26' C27' 119.21(15) . . ? C25' C26' H26' 118.2(11) . . ? C27' C26' H26' 122.5(11) . . ? C28' C27' C26' 118.70(15) . . ? C28' C27' H27' 121.8(12) . . ? C26' C27' H27' 119.5(12) . . ? C29' C28' C27' 118.60(15) . . ? C29' C28' H28' 119.9(10) . . ? C27' C28' H28' 121.5(10) . . ? N3' C29' C28' 123.61(15) . . ? N3' C29' H29' 115.6(10) . . ? C28' C29' H29' 120.8(10) . . ? N4' C30' C31' 123.39(18) . . ? N4' C30' H30' 119.0(11) . . ? C31' C30' H30' 117.6(11) . . ? C32' C31' C30' 118.62(19) . . ? C32' C31' H31' 120.3(14) . . ? C30' C31' H31' 121.1(14) . . ? C33' C32' C31' 118.77(17) . . ? C33' C32' H32' 120.2(15) . . ? C31' C32' H32' 121.0(15) . . ? C32' C33' C34' 119.3(2) . . ? C32' C33' H33' 122.2(16) . . ? C34' C33' H33' 118.3(16) . . ? N4' C34' C33' 122.9(2) . . ? N4' C34' H34' 114.6(13) . . ? C33' C34' H34' 122.6(13) . . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 0.463 _refine_diff_density_min -0.243 _refine_diff_density_rms 0.054 #===END data_Compound_6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H80 Mg2 N4 Si4' _chemical_formula_weight 730.02 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' 'Mg' 'Mg' 0.0486 0.0363 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7033(9) _cell_length_b 10.2273(10) _cell_length_c 11.7211(11) _cell_angle_alpha 87.909(2) _cell_angle_beta 77.606(2) _cell_angle_gamma 75.957(2) _cell_volume 1101.97(18) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4869 _cell_measurement_theta_min 2.53 _cell_measurement_theta_max 27.51 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.100 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 404 _exptl_absorpt_coefficient_mu 0.192 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.785 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 6948 _diffrn_reflns_av_R_equivalents 0.0206 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 27.53 _reflns_number_total 4844 _reflns_number_gt 4328 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.1029P)^2^+0.9600P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4844 _refine_ls_number_parameters 368 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0584 _refine_ls_wR_factor_ref 0.1625 _refine_ls_wR_factor_gt 0.1572 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _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 Mg1 Mg -0.02297(7) 0.08110(6) 0.10620(6) 0.01407(18) Uani 1 1 d . . . Si1 Si 0.20055(6) 0.16924(6) -0.12062(5) 0.01787(17) Uani 1 1 d . . . Si2 Si 0.04150(6) 0.25133(6) 0.31587(5) 0.01838(17) Uani 1 1 d . . . N1 N 0.04056(18) 0.11502(17) -0.07574(15) 0.0167(4) Uani 1 1 d . . . N2 N -0.07191(19) 0.19248(17) 0.24988(15) 0.0170(4) Uani 1 1 d . . . C1 C -0.0810(2) 0.2158(2) -0.11532(18) 0.0181(4) Uani 1 1 d . . . C2 C -0.1506(3) 0.1496(2) -0.1951(2) 0.0234(5) Uani 1 1 d . . . C3 C -0.2772(3) 0.2476(3) -0.2335(2) 0.0275(5) Uani 1 1 d . . . C4 C -0.3915(2) 0.3153(2) -0.1284(2) 0.0256(5) Uani 1 1 d . . . C5 C -0.3230(2) 0.3844(2) -0.0490(2) 0.0247(5) Uani 1 1 d . . . C6 C -0.1964(2) 0.2850(2) -0.0123(2) 0.0232(5) Uani 1 1 d . . . C7 C 0.3558(3) 0.0389(2) -0.0831(2) 0.0249(5) Uani 1 1 d . . . C8 C 0.1842(3) 0.3343(2) -0.0484(2) 0.0266(5) Uani 1 1 d . . . C9 C 0.2492(3) 0.1969(2) -0.2816(2) 0.0241(5) Uani 1 1 d . . . C10 C -0.2300(2) 0.2202(2) 0.29415(18) 0.0180(4) Uani 1 1 d . . . C11 C -0.3108(2) 0.3695(2) 0.3017(2) 0.0219(4) Uani 1 1 d . . . C12 C -0.4760(3) 0.3869(2) 0.3317(2) 0.0271(5) Uani 1 1 d . . . C13 C -0.5249(3) 0.3167(3) 0.4457(2) 0.0295(5) Uani 1 1 d . . . C14 C -0.4416(3) 0.1690(2) 0.4418(2) 0.0287(5) Uani 1 1 d . . . C15 C -0.2775(3) 0.1553(2) 0.4116(2) 0.0234(5) Uani 1 1 d . . . C16 C 0.0304(3) 0.4372(3) 0.3018(3) 0.0361(6) Uani 1 1 d . . . C17 C 0.2340(3) 0.1660(3) 0.2486(3) 0.0346(6) Uani 1 1 d . . . C18 C 0.0237(4) 0.2216(4) 0.4764(3) 0.0457(8) Uani 1 1 d . . . H1 H -0.037(3) 0.288(3) -0.164(2) 0.020(6) Uiso 1 1 d . . . H2A H -0.076(4) 0.108(3) -0.267(3) 0.042(9) Uiso 1 1 d . . . H2B H -0.189(3) 0.077(3) -0.149(3) 0.028(7) Uiso 1 1 d . . . H3A H -0.317(3) 0.204(3) -0.281(3) 0.037(8) Uiso 1 1 d . . . H3B H -0.239(4) 0.312(3) -0.286(3) 0.038(8) Uiso 1 1 d . . . H4A H -0.437(4) 0.241(3) -0.086(3) 0.041(9) Uiso 1 1 d . . . H4B H -0.479(3) 0.389(3) -0.152(3) 0.038(8) Uiso 1 1 d . . . H5A H -0.395(4) 0.418(3) 0.024(3) 0.040(8) Uiso 1 1 d . . . H5B H -0.283(4) 0.453(4) -0.095(3) 0.044(9) Uiso 1 1 d . . . H6A H -0.234(3) 0.215(3) 0.037(3) 0.031(7) Uiso 1 1 d . . . H6B H -0.151(3) 0.326(3) 0.040(3) 0.030(7) Uiso 1 1 d . . . H7A H 0.441(4) 0.067(3) -0.114(3) 0.042(9) Uiso 1 1 d . . . H7B H 0.365(3) -0.044(3) -0.124(3) 0.037(8) Uiso 1 1 d . . . H7C H 0.344(4) 0.014(3) 0.000(3) 0.044(9) Uiso 1 1 d . . . H8A H 0.118(4) 0.407(4) -0.083(3) 0.058(11) Uiso 1 1 d . . . H8B H 0.277(4) 0.351(4) -0.068(3) 0.047(9) Uiso 1 1 d . . . H8C H 0.133(4) 0.337(4) 0.039(3) 0.055(10) Uiso 1 1 d . . . H9A H 0.273(4) 0.115(4) -0.326(3) 0.051(10) Uiso 1 1 d . . . H9B H 0.336(4) 0.232(4) -0.289(3) 0.056(11) Uiso 1 1 d . . . H9C H 0.180(4) 0.258(3) -0.310(3) 0.040(8) Uiso 1 1 d . . . H10 H -0.274(3) 0.178(3) 0.240(2) 0.019(6) Uiso 1 1 d . . . H11A H -0.286(3) 0.411(3) 0.364(3) 0.027(7) Uiso 1 1 d . . . H11B H -0.280(3) 0.409(3) 0.225(3) 0.026(7) Uiso 1 1 d . . . H12A H -0.508(4) 0.353(3) 0.264(3) 0.044(9) Uiso 1 1 d . . . H12B H -0.525(3) 0.481(3) 0.337(3) 0.033(8) Uiso 1 1 d . . . H13A H -0.625(4) 0.329(3) 0.456(3) 0.034(8) Uiso 1 1 d . . . H13B H -0.511(3) 0.364(3) 0.509(3) 0.032(7) Uiso 1 1 d . . . H14A H -0.470(3) 0.127(3) 0.521(3) 0.033(8) Uiso 1 1 d . . . H14B H -0.467(4) 0.120(4) 0.384(3) 0.045(9) Uiso 1 1 d . . . H15A H -0.251(3) 0.198(3) 0.467(3) 0.028(7) Uiso 1 1 d . . . H15B H -0.230(3) 0.071(3) 0.406(2) 0.028(7) Uiso 1 1 d . . . H16A H 0.112(5) 0.445(4) 0.329(3) 0.060(11) Uiso 1 1 d . . . H16B H 0.042(4) 0.458(4) 0.221(4) 0.053(10) Uiso 1 1 d . . . H16C H -0.059(4) 0.487(4) 0.349(3) 0.058(11) Uiso 1 1 d . . . H17A H 0.254(6) 0.073(6) 0.270(5) 0.105(18) Uiso 1 1 d . . . H17B H 0.295(4) 0.209(4) 0.276(3) 0.054(10) Uiso 1 1 d . . . H17C H 0.251(4) 0.171(4) 0.169(3) 0.050(10) Uiso 1 1 d . . . H18A H -0.065(4) 0.282(4) 0.528(3) 0.054(10) Uiso 1 1 d . . . H18B H 0.030(4) 0.133(4) 0.488(3) 0.048(10) Uiso 1 1 d . . . H18C H 0.106(4) 0.244(4) 0.502(3) 0.060(11) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0180(4) 0.0105(3) 0.0137(3) -0.0008(2) -0.0033(2) -0.0032(2) Si1 0.0176(3) 0.0162(3) 0.0198(3) 0.0006(2) -0.0037(2) -0.0045(2) Si2 0.0242(3) 0.0159(3) 0.0171(3) -0.0006(2) -0.0065(2) -0.0068(2) N1 0.0166(8) 0.0137(8) 0.0194(8) 0.0006(6) -0.0048(6) -0.0017(6) N2 0.0198(8) 0.0146(8) 0.0164(8) -0.0016(6) -0.0040(6) -0.0036(6) C1 0.0182(10) 0.0150(9) 0.0208(10) 0.0039(7) -0.0057(8) -0.0027(7) C2 0.0251(11) 0.0193(10) 0.0248(11) -0.0028(8) -0.0101(9) 0.0013(8) C3 0.0266(12) 0.0306(12) 0.0251(12) -0.0025(9) -0.0136(9) 0.0013(9) C4 0.0208(11) 0.0228(11) 0.0329(12) 0.0035(9) -0.0086(9) -0.0024(9) C5 0.0211(11) 0.0193(11) 0.0293(12) -0.0043(9) -0.0047(9) 0.0038(8) C6 0.0211(10) 0.0210(11) 0.0245(11) -0.0034(8) -0.0057(8) 0.0021(8) C7 0.0208(11) 0.0227(11) 0.0320(12) 0.0020(9) -0.0082(9) -0.0042(8) C8 0.0287(12) 0.0208(11) 0.0332(13) -0.0005(9) -0.0082(10) -0.0100(9) C9 0.0232(11) 0.0257(12) 0.0201(11) 0.0015(8) 0.0002(8) -0.0042(9) C10 0.0219(10) 0.0158(9) 0.0158(9) -0.0015(7) -0.0036(7) -0.0039(8) C11 0.0240(11) 0.0160(10) 0.0231(11) 0.0008(8) -0.0023(8) -0.0023(8) C12 0.0238(11) 0.0236(12) 0.0298(12) 0.0001(9) -0.0031(9) -0.0002(9) C13 0.0251(12) 0.0262(12) 0.0312(13) -0.0039(9) 0.0045(9) -0.0036(9) C14 0.0293(12) 0.0239(12) 0.0285(12) 0.0008(9) 0.0052(9) -0.0078(9) C15 0.0288(12) 0.0174(11) 0.0207(11) 0.0020(8) -0.0011(9) -0.0034(9) C16 0.0379(15) 0.0210(12) 0.0528(18) -0.0018(11) -0.0116(13) -0.0116(10) C17 0.0261(12) 0.0339(14) 0.0462(17) -0.0129(12) -0.0120(11) -0.0058(10) C18 0.058(2) 0.070(2) 0.0252(14) 0.0093(13) -0.0194(13) -0.0387(18) _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 Mg1 N2 1.9733(18) . ? Mg1 N1 2.1033(18) 2 ? Mg1 N1 2.1292(19) . ? Mg1 C10 2.803(2) . ? Mg1 C2 2.852(2) 2 ? Mg1 C6 2.863(2) . ? Mg1 Mg1 2.9349(13) 2 ? Si1 N1 1.7437(18) . ? Si1 C7 1.872(2) . ? Si1 C9 1.873(2) . ? Si1 C8 1.873(2) . ? Si2 N2 1.7007(18) . ? Si2 C17 1.871(3) . ? Si2 C18 1.872(3) . ? Si2 C16 1.881(3) . ? N1 C1 1.509(3) . ? N1 Mg1 2.1033(18) 2 ? N2 C10 1.470(3) . ? C1 C6 1.520(3) . ? C1 C2 1.526(3) . ? C1 H1 1.03(3) . ? C2 C3 1.524(3) . ? C2 Mg1 2.852(2) 2 ? C2 H2A 1.01(3) . ? C2 H2B 1.00(3) . ? C3 C4 1.526(3) . ? C3 H3A 0.93(3) . ? C3 H3B 0.97(3) . ? C4 C5 1.532(3) . ? C4 H4A 1.03(3) . ? C4 H4B 1.06(3) . ? C5 C6 1.522(3) . ? C5 H5A 0.99(3) . ? C5 H5B 0.98(4) . ? C6 H6A 1.00(3) . ? C6 H6B 0.99(3) . ? C7 H7A 0.93(3) . ? C7 H7B 0.97(3) . ? C7 H7C 0.99(3) . ? C8 H8A 0.99(4) . ? C8 H8B 0.93(4) . ? C8 H8C 1.04(4) . ? C9 H9A 0.96(4) . ? C9 H9B 0.98(4) . ? C9 H9C 0.91(3) . ? C10 C11 1.535(3) . ? C10 C15 1.535(3) . ? C10 H10 1.00(3) . ? C11 C12 1.533(3) . ? C11 H11A 0.96(3) . ? C11 H11B 0.99(3) . ? C12 C13 1.533(3) . ? C12 H12A 1.01(4) . ? C12 H12B 0.96(3) . ? C13 C14 1.527(3) . ? C13 H13A 0.93(3) . ? C13 H13B 0.95(3) . ? C14 C15 1.528(3) . ? C14 H14A 1.02(3) . ? C14 H14B 0.96(4) . ? C15 H15A 0.90(3) . ? C15 H15B 0.87(3) . ? C16 H16A 0.94(4) . ? C16 H16B 0.95(4) . ? C16 H16C 0.96(4) . ? C17 H17A 0.96(6) . ? C17 H17B 0.93(4) . ? C17 H17C 0.91(4) . ? C18 H18A 1.02(4) . ? C18 H18B 0.90(4) . ? C18 H18C 0.99(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 _geom_angle_publ_flag N2 Mg1 N1 132.14(7) . 2 ? N2 Mg1 N1 135.29(7) . . ? N1 Mg1 N1 92.20(7) 2 . ? N2 Mg1 C10 29.92(7) . . ? N1 Mg1 C10 114.92(7) 2 . ? N1 Mg1 C10 135.71(7) . . ? N2 Mg1 C2 96.06(7) . 2 ? N1 Mg1 C2 58.46(7) 2 2 ? N1 Mg1 C2 115.87(7) . 2 ? C10 Mg1 C2 108.23(7) . 2 ? N2 Mg1 C6 92.70(7) . . ? N1 Mg1 C6 113.62(7) 2 . ? N1 Mg1 C6 58.06(6) . . ? C10 Mg1 C6 78.59(6) . . ? C2 Mg1 C6 170.98(7) 2 . ? N2 Mg1 Mg1 175.09(7) . 2 ? N1 Mg1 Mg1 46.46(5) 2 2 ? N1 Mg1 Mg1 45.74(5) . 2 ? C10 Mg1 Mg1 145.21(6) . 2 ? C2 Mg1 Mg1 86.65(5) 2 2 ? C6 Mg1 Mg1 84.46(5) . 2 ? N1 Si1 C7 109.30(10) . . ? N1 Si1 C9 113.97(10) . . ? C7 Si1 C9 106.82(11) . . ? N1 Si1 C8 110.51(10) . . ? C7 Si1 C8 110.07(11) . . ? C9 Si1 C8 106.05(11) . . ? N2 Si2 C17 109.12(10) . . ? N2 Si2 C18 116.55(11) . . ? C17 Si2 C18 105.08(16) . . ? N2 Si2 C16 115.62(11) . . ? C17 Si2 C16 105.54(14) . . ? C18 Si2 C16 103.91(16) . . ? C1 N1 Si1 108.52(13) . . ? C1 N1 Mg1 109.15(12) . 2 ? Si1 N1 Mg1 123.73(9) . 2 ? C1 N1 Mg1 109.39(12) . . ? Si1 N1 Mg1 116.47(9) . . ? Mg1 N1 Mg1 87.80(7) 2 . ? C10 N2 Si2 123.45(13) . . ? C10 N2 Mg1 108.06(12) . . ? Si2 N2 Mg1 128.49(10) . . ? N1 C1 C6 111.67(17) . . ? N1 C1 C2 111.33(16) . . ? C6 C1 C2 109.86(18) . . ? N1 C1 H1 108.2(15) . . ? C6 C1 H1 108.6(15) . . ? C2 C1 H1 107.1(15) . . ? C3 C2 C1 112.73(18) . . ? C3 C2 Mg1 162.70(17) . 2 ? C1 C2 Mg1 78.89(11) . 2 ? C3 C2 H2A 109.4(19) . . ? C1 C2 H2A 110.7(19) . . ? Mg1 C2 H2A 76.3(19) 2 . ? C3 C2 H2B 107.8(17) . . ? C1 C2 H2B 107.1(17) . . ? Mg1 C2 H2B 55.3(17) 2 . ? H2A C2 H2B 109(3) . . ? C2 C3 C4 111.22(19) . . ? C2 C3 H3A 111(2) . . ? C4 C3 H3A 111(2) . . ? C2 C3 H3B 108.5(19) . . ? C4 C3 H3B 112.5(19) . . ? H3A C3 H3B 102(3) . . ? C3 C4 C5 110.80(19) . . ? C3 C4 H4A 106.4(18) . . ? C5 C4 H4A 112.3(19) . . ? C3 C4 H4B 113.6(17) . . ? C5 C4 H4B 107.5(17) . . ? H4A C4 H4B 106(2) . . ? C6 C5 C4 110.84(18) . . ? C6 C5 H5A 106.6(19) . . ? C4 C5 H5A 110.5(19) . . ? C6 C5 H5B 107(2) . . ? C4 C5 H5B 107(2) . . ? H5A C5 H5B 115(3) . . ? C1 C6 C5 113.10(19) . . ? C1 C6 Mg1 79.64(11) . . ? C5 C6 Mg1 163.79(17) . . ? C1 C6 H6A 108.8(17) . . ? C5 C6 H6A 108.9(17) . . ? Mg1 C6 H6A 55.9(17) . . ? C1 C6 H6B 109.9(17) . . ? C5 C6 H6B 112.7(17) . . ? Mg1 C6 H6B 69.4(17) . . ? H6A C6 H6B 103(2) . . ? Si1 C7 H7A 107(2) . . ? Si1 C7 H7B 108.7(19) . . ? H7A C7 H7B 106(3) . . ? Si1 C7 H7C 115.4(19) . . ? H7A C7 H7C 114(3) . . ? H7B C7 H7C 105(3) . . ? Si1 C8 H8A 109(2) . . ? Si1 C8 H8B 106(2) . . ? H8A C8 H8B 108(3) . . ? Si1 C8 H8C 112(2) . . ? H8A C8 H8C 104(3) . . ? H8B C8 H8C 119(3) . . ? Si1 C9 H9A 112(2) . . ? Si1 C9 H9B 102(2) . . ? H9A C9 H9B 110(3) . . ? Si1 C9 H9C 115(2) . . ? H9A C9 H9C 109(3) . . ? H9B C9 H9C 110(3) . . ? N2 C10 C11 115.49(17) . . ? N2 C10 C15 114.76(18) . . ? C11 C10 C15 108.33(17) . . ? N2 C10 Mg1 42.02(9) . . ? C11 C10 Mg1 127.96(14) . . ? C15 C10 Mg1 123.68(14) . . ? N2 C10 H10 108.9(15) . . ? C11 C10 H10 105.1(15) . . ? C15 C10 H10 103.2(15) . . ? Mg1 C10 H10 66.9(15) . . ? C12 C11 C10 111.47(18) . . ? C12 C11 H11A 107.1(17) . . ? C10 C11 H11A 108.3(17) . . ? C12 C11 H11B 110.7(16) . . ? C10 C11 H11B 106.8(16) . . ? H11A C11 H11B 112(2) . . ? C13 C12 C11 111.6(2) . . ? C13 C12 H12A 112(2) . . ? C11 C12 H12A 109.4(19) . . ? C13 C12 H12B 109.9(18) . . ? C11 C12 H12B 110.8(18) . . ? H12A C12 H12B 103(3) . . ? C14 C13 C12 111.00(19) . . ? C14 C13 H13A 113.9(19) . . ? C12 C13 H13A 106.3(19) . . ? C14 C13 H13B 111.4(19) . . ? C12 C13 H13B 108.5(19) . . ? H13A C13 H13B 105(3) . . ? C13 C14 C15 111.2(2) . . ? C13 C14 H14A 109.2(17) . . ? C15 C14 H14A 109.5(17) . . ? C13 C14 H14B 110(2) . . ? C15 C14 H14B 109(2) . . ? H14A C14 H14B 108(3) . . ? C14 C15 C10 111.6(2) . . ? C14 C15 H15A 110.1(18) . . ? C10 C15 H15A 107.2(19) . . ? C14 C15 H15B 111.4(19) . . ? C10 C15 H15B 107.1(19) . . ? H15A C15 H15B 109(3) . . ? Si2 C16 H16A 102(2) . . ? Si2 C16 H16B 108(2) . . ? H16A C16 H16B 110(3) . . ? Si2 C16 H16C 110(2) . . ? H16A C16 H16C 113(3) . . ? H16B C16 H16C 114(3) . . ? Si2 C17 H17A 110(3) . . ? Si2 C17 H17B 108(2) . . ? H17A C17 H17B 110(4) . . ? Si2 C17 H17C 111(2) . . ? H17A C17 H17C 109(4) . . ? H17B C17 H17C 109(3) . . ? Si2 C18 H18A 115(2) . . ? Si2 C18 H18B 107(2) . . ? H18A C18 H18B 114(3) . . ? Si2 C18 H18C 110(2) . . ? H18A C18 H18C 104(3) . . ? H18B C18 H18C 108(3) . . ? 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 C7 Si1 N1 C1 -175.48(14) . . . . ? C9 Si1 N1 C1 -56.06(16) . . . . ? C8 Si1 N1 C1 63.24(16) . . . . ? C7 Si1 N1 Mg1 -45.72(14) . . . 2 ? C9 Si1 N1 Mg1 73.70(14) . . . 2 ? C8 Si1 N1 Mg1 -167.00(11) . . . 2 ? C7 Si1 N1 Mg1 60.60(13) . . . . ? C9 Si1 N1 Mg1 -179.98(10) . . . . ? C8 Si1 N1 Mg1 -60.68(13) . . . . ? N2 Mg1 N1 C1 -63.69(16) . . . . ? N1 Mg1 N1 C1 109.54(14) 2 . . . ? C10 Mg1 N1 C1 -20.49(17) . . . . ? C2 Mg1 N1 C1 165.26(12) 2 . . . ? C6 Mg1 N1 C1 -7.11(12) . . . . ? Mg1 Mg1 N1 C1 109.54(14) 2 . . . ? N2 Mg1 N1 Si1 59.78(14) . . . . ? N1 Mg1 N1 Si1 -126.99(12) 2 . . . ? C10 Mg1 N1 Si1 102.99(11) . . . . ? C2 Mg1 N1 Si1 -71.27(11) 2 . . . ? C6 Mg1 N1 Si1 116.36(12) . . . . ? Mg1 Mg1 N1 Si1 -126.99(12) 2 . . . ? N2 Mg1 N1 Mg1 -173.23(10) . . . 2 ? N1 Mg1 N1 Mg1 0.0 2 . . 2 ? C10 Mg1 N1 Mg1 -130.03(9) . . . 2 ? C2 Mg1 N1 Mg1 55.72(8) 2 . . 2 ? C6 Mg1 N1 Mg1 -116.65(9) . . . 2 ? C17 Si2 N2 C10 169.14(18) . . . . ? C18 Si2 N2 C10 50.4(2) . . . . ? C16 Si2 N2 C10 -72.1(2) . . . . ? C17 Si2 N2 Mg1 -11.42(18) . . . . ? C18 Si2 N2 Mg1 -130.16(18) . . . . ? C16 Si2 N2 Mg1 107.32(16) . . . . ? N1 Mg1 N2 C10 -64.34(16) 2 . . . ? N1 Mg1 N2 C10 106.53(14) . . . . ? C2 Mg1 N2 C10 -116.50(13) 2 . . . ? C6 Mg1 N2 C10 61.37(13) . . . . ? Mg1 Mg1 N2 C10 6.9(8) 2 . . . ? N1 Mg1 N2 Si2 116.15(13) 2 . . . ? N1 Mg1 N2 Si2 -72.99(16) . . . . ? C10 Mg1 N2 Si2 -179.5(2) . . . . ? C2 Mg1 N2 Si2 63.98(13) 2 . . . ? C6 Mg1 N2 Si2 -118.15(12) . . . . ? Mg1 Mg1 N2 Si2 -172.6(7) 2 . . . ? Si1 N1 C1 C6 -115.75(16) . . . . ? Mg1 N1 C1 C6 106.84(16) 2 . . . ? Mg1 N1 C1 C6 12.3(2) . . . . ? Si1 N1 C1 C2 121.05(16) . . . . ? Mg1 N1 C1 C2 -16.4(2) 2 . . . ? Mg1 N1 C1 C2 -110.90(16) . . . . ? N1 C1 C2 C3 178.10(18) . . . . ? C6 C1 C2 C3 53.9(3) . . . . ? N1 C1 C2 Mg1 11.54(14) . . . 2 ? C6 C1 C2 Mg1 -112.69(15) . . . 2 ? C1 C2 C3 C4 -55.4(3) . . . . ? Mg1 C2 C3 C4 74.6(6) 2 . . . ? C2 C3 C4 C5 55.1(3) . . . . ? C3 C4 C5 C6 -55.0(3) . . . . ? N1 C1 C6 C5 -178.26(18) . . . . ? C2 C1 C6 C5 -54.2(2) . . . . ? N1 C1 C6 Mg1 -8.73(14) . . . . ? C2 C1 C6 Mg1 115.29(15) . . . . ? C4 C5 C6 C1 55.6(3) . . . . ? C4 C5 C6 Mg1 -84.5(6) . . . . ? N2 Mg1 C6 C1 150.76(13) . . . . ? N1 Mg1 C6 C1 -70.33(13) 2 . . . ? N1 Mg1 C6 C1 6.77(11) . . . . ? C10 Mg1 C6 C1 177.28(13) . . . . ? C2 Mg1 C6 C1 -42.9(5) 2 . . . ? Mg1 Mg1 C6 C1 -33.25(11) 2 . . . ? N2 Mg1 C6 C5 -66.1(6) . . . . ? N1 Mg1 C6 C5 72.8(6) 2 . . . ? N1 Mg1 C6 C5 149.9(6) . . . . ? C10 Mg1 C6 C5 -39.5(6) . . . . ? C2 Mg1 C6 C5 100.3(7) 2 . . . ? Mg1 Mg1 C6 C5 109.9(6) 2 . . . ? Si2 N2 C10 C11 60.3(2) . . . . ? Mg1 N2 C10 C11 -119.27(16) . . . . ? Si2 N2 C10 C15 -66.9(2) . . . . ? Mg1 N2 C10 C15 113.60(17) . . . . ? Si2 N2 C10 Mg1 179.5(2) . . . . ? N1 Mg1 C10 N2 132.52(13) 2 . . . ? N1 Mg1 C10 N2 -105.01(15) . . . . ? C2 Mg1 C10 N2 69.54(14) 2 . . . ? C6 Mg1 C10 N2 -116.57(14) . . . . ? Mg1 Mg1 C10 N2 -178.97(13) 2 . . . ? N2 Mg1 C10 C11 87.1(2) . . . . ? N1 Mg1 C10 C11 -140.36(17) 2 . . . ? N1 Mg1 C10 C11 -17.9(2) . . . . ? C2 Mg1 C10 C11 156.66(17) 2 . . . ? C6 Mg1 C10 C11 -29.45(17) . . . . ? Mg1 Mg1 C10 C11 -91.85(19) 2 . . . ? N2 Mg1 C10 C15 -90.7(2) . . . . ? N1 Mg1 C10 C15 41.82(19) 2 . . . ? N1 Mg1 C10 C15 164.28(16) . . . . ? C2 Mg1 C10 C15 -21.16(18) 2 . . . ? C6 Mg1 C10 C15 152.73(18) . . . . ? Mg1 Mg1 C10 C15 90.33(19) 2 . . . ? N2 C10 C11 C12 171.80(18) . . . . ? C15 C10 C11 C12 -57.9(2) . . . . ? Mg1 C10 C11 C12 124.01(18) . . . . ? C10 C11 C12 C13 56.4(3) . . . . ? C11 C12 C13 C14 -53.5(3) . . . . ? C12 C13 C14 C15 54.0(3) . . . . ? C13 C14 C15 C10 -57.7(3) . . . . ? N2 C10 C15 C14 -170.65(18) . . . . ? C11 C10 C15 C14 58.6(2) . . . . ? Mg1 C10 C15 C14 -123.17(18) . . . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 2.042 _refine_diff_density_min -0.330 _refine_diff_density_rms 0.095 #===END data_Compound_7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H60 Mg N6 Si2' _chemical_formula_weight 609.35 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' 'Mg' 'Mg' 0.0486 0.0363 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 10.4814(19) _cell_length_b 18.532(3) _cell_length_c 18.641(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.469(3) _cell_angle_gamma 90.00 _cell_volume 3609.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4796 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 27.44 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.121 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1336 _exptl_absorpt_coefficient_mu 0.145 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.776 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 8554 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0483 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 27.51 _reflns_number_total 3928 _reflns_number_gt 3144 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0613P)^2^+1.5135P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3928 _refine_ls_number_parameters 306 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.1181 _refine_ls_wR_factor_gt 0.1101 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.002 _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 Mg1 Mg 0.5000 0.11826(4) 0.2500 0.02104(19) Uani 1 2 d S . . Si1 Si 0.28582(5) -0.00449(2) 0.21518(2) 0.02298(14) Uani 1 1 d . . . N1 N 0.33436(13) 0.06679(7) 0.26775(6) 0.0226(3) Uani 1 1 d . . . N2 N 0.57063(13) 0.19944(7) 0.32850(7) 0.0235(3) Uani 1 1 d . . . N3 N 0.74954(14) 0.36378(7) 0.45470(7) 0.0268(3) Uani 1 1 d . . . C1 C 0.50816(17) 0.25944(9) 0.34677(9) 0.0260(4) Uani 1 1 d . . . C2 C 0.56087(17) 0.31352(9) 0.38970(8) 0.0260(4) Uani 1 1 d . . . C3 C 0.69044(16) 0.30970(8) 0.41584(8) 0.0231(3) Uani 1 1 d . . . C4 C 0.75550(17) 0.24654(9) 0.39808(8) 0.0232(3) Uani 1 1 d . . . C5 C 0.69307(16) 0.19476(9) 0.35608(8) 0.0233(3) Uani 1 1 d . . . C6 C 0.6773(2) 0.42693(10) 0.47306(10) 0.0350(4) Uani 1 1 d . . . C7 C 0.88724(18) 0.36277(11) 0.47064(9) 0.0305(4) Uani 1 1 d . . . C8 C 0.24637(16) 0.08914(9) 0.32175(8) 0.0238(3) Uani 1 1 d . . . C9 C 0.31485(17) 0.09649(9) 0.39747(8) 0.0257(4) Uani 1 1 d . . . C10 C 0.22748(19) 0.12501(10) 0.45345(9) 0.0307(4) Uani 1 1 d . . . C11 C 0.16545(19) 0.19650(10) 0.43000(9) 0.0306(4) Uani 1 1 d . . . C12 C 0.09076(18) 0.18801(10) 0.35683(9) 0.0293(4) Uani 1 1 d . . . C13 C 0.17595(17) 0.15929(9) 0.30062(8) 0.0260(4) Uani 1 1 d . . . C14 C 0.2822(3) -0.09358(11) 0.26305(11) 0.0435(5) Uani 1 1 d . . . C15 C 0.11999(19) 0.00476(11) 0.16880(11) 0.0344(4) Uani 1 1 d . . . C16 C 0.39418(19) -0.01477(11) 0.14055(9) 0.0303(4) Uani 1 1 d . . . H1 H 0.4238(19) 0.2637(10) 0.3287(10) 0.027(5) Uiso 1 1 d . . . H2 H 0.5115(19) 0.3531(11) 0.3985(10) 0.031(5) Uiso 1 1 d . . . H4 H 0.8394(19) 0.2396(9) 0.4116(9) 0.022(4) Uiso 1 1 d . . . H5 H 0.7412(18) 0.1520(10) 0.3450(9) 0.027(5) Uiso 1 1 d . . . H6A H 0.602(2) 0.4131(12) 0.4951(12) 0.045(6) Uiso 1 1 d . . . H6B H 0.645(2) 0.4549(11) 0.4284(12) 0.041(5) Uiso 1 1 d . . . H6C H 0.731(2) 0.4577(11) 0.5046(11) 0.042(6) Uiso 1 1 d . . . H7A H 0.916(2) 0.4061(13) 0.4885(13) 0.052(6) Uiso 1 1 d . . . H7B H 0.9317(19) 0.3556(10) 0.4286(11) 0.033(5) Uiso 1 1 d . . . H7C H 0.916(2) 0.3253(11) 0.5015(12) 0.038(5) Uiso 1 1 d . . . H8 H 0.1758(19) 0.0517(11) 0.3263(10) 0.035(5) Uiso 1 1 d . . . H9A H 0.3894(17) 0.1300(10) 0.3958(9) 0.022(4) Uiso 1 1 d . . . H9B H 0.3533(19) 0.0507(11) 0.4123(10) 0.034(5) Uiso 1 1 d . . . H10A H 0.2771(19) 0.1293(10) 0.5014(11) 0.037(5) Uiso 1 1 d . . . H10B H 0.1603(19) 0.0894(10) 0.4610(10) 0.032(5) Uiso 1 1 d . . . H11A H 0.1051(19) 0.2147(10) 0.4650(11) 0.037(5) Uiso 1 1 d . . . H11B H 0.2343(17) 0.2342(10) 0.4292(9) 0.023(4) Uiso 1 1 d . . . H12A H 0.0198(19) 0.1547(10) 0.3629(10) 0.030(5) Uiso 1 1 d . . . H12B H 0.0524(19) 0.2340(11) 0.3395(10) 0.037(5) Uiso 1 1 d . . . H13A H 0.1263(19) 0.1526(10) 0.2570(10) 0.029(5) Uiso 1 1 d . . . H13B H 0.2415(18) 0.1957(10) 0.2932(9) 0.027(5) Uiso 1 1 d . . . H14A H 0.249(2) -0.1321(13) 0.2310(13) 0.055(7) Uiso 1 1 d . . . H14B H 0.225(3) -0.0899(14) 0.2980(16) 0.071(8) Uiso 1 1 d . . . H14C H 0.369(3) -0.1099(15) 0.2813(14) 0.073(8) Uiso 1 1 d . . . H15A H 0.053(3) 0.0116(14) 0.1999(15) 0.069(8) Uiso 1 1 d . . . H15B H 0.099(3) -0.0351(16) 0.1362(15) 0.075(8) Uiso 1 1 d . . . H15C H 0.111(2) 0.0477(15) 0.1378(14) 0.066(8) Uiso 1 1 d . . . H16A H 0.391(2) 0.0292(14) 0.1137(12) 0.054(7) Uiso 1 1 d . . . H16B H 0.362(2) -0.0573(12) 0.1078(12) 0.054(6) Uiso 1 1 d . . . H16C H 0.480(2) -0.0266(12) 0.1570(12) 0.046(6) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0230(4) 0.0229(4) 0.0171(3) 0.000 0.0007(3) 0.000 Si1 0.0260(3) 0.0256(2) 0.0173(2) -0.00102(16) 0.00117(17) -0.00252(18) N1 0.0241(8) 0.0267(7) 0.0169(6) -0.0015(5) 0.0016(5) -0.0002(5) N2 0.0256(8) 0.0251(7) 0.0198(6) -0.0005(5) 0.0019(5) -0.0004(5) N3 0.0337(9) 0.0252(7) 0.0212(6) -0.0030(5) -0.0004(6) -0.0031(6) C1 0.0240(10) 0.0289(8) 0.0247(8) 0.0008(6) -0.0009(7) 0.0002(7) C2 0.0291(10) 0.0244(8) 0.0247(8) -0.0008(6) 0.0035(6) 0.0025(7) C3 0.0303(10) 0.0251(8) 0.0141(7) 0.0026(6) 0.0033(6) -0.0024(7) C4 0.0215(9) 0.0295(8) 0.0185(7) 0.0018(6) 0.0013(6) -0.0002(7) C5 0.0277(9) 0.0255(8) 0.0169(7) 0.0005(6) 0.0032(6) 0.0009(7) C6 0.0407(13) 0.0301(9) 0.0336(10) -0.0091(8) -0.0011(8) -0.0018(8) C7 0.0328(11) 0.0352(10) 0.0235(8) -0.0027(7) 0.0016(7) -0.0088(8) C8 0.0234(9) 0.0293(8) 0.0190(7) -0.0017(6) 0.0023(6) -0.0015(7) C9 0.0298(10) 0.0300(9) 0.0174(7) 0.0008(6) 0.0024(6) 0.0010(7) C10 0.0391(11) 0.0356(9) 0.0178(8) -0.0019(6) 0.0049(7) 0.0007(8) C11 0.0353(11) 0.0347(9) 0.0222(8) -0.0061(7) 0.0040(7) 0.0017(8) C12 0.0291(10) 0.0338(9) 0.0252(8) -0.0036(7) 0.0030(7) 0.0035(8) C13 0.0240(9) 0.0344(9) 0.0193(7) -0.0021(6) -0.0006(6) 0.0015(7) C14 0.0646(17) 0.0325(10) 0.0326(10) 0.0036(8) -0.0027(10) -0.0094(10) C15 0.0275(11) 0.0462(11) 0.0293(9) -0.0072(8) -0.0002(8) -0.0038(8) C16 0.0301(11) 0.0383(10) 0.0223(8) -0.0065(7) 0.0015(7) 0.0000(8) _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 Mg1 N1 2.0305(14) . ? Mg1 N1 2.0305(14) 2_655 ? Mg1 N2 2.1871(14) . ? Mg1 N2 2.1871(14) 2_655 ? Mg1 Si1 3.2262(8) . ? Mg1 Si1 3.2262(8) 2_655 ? Si1 N1 1.6989(13) . ? Si1 C16 1.8728(19) . ? Si1 C14 1.879(2) . ? Si1 C15 1.888(2) . ? N1 C8 1.477(2) . ? N2 C5 1.348(2) . ? N2 C1 1.348(2) . ? N3 C3 1.358(2) . ? N3 C6 1.449(2) . ? N3 C7 1.451(2) . ? C1 C2 1.371(2) . ? C1 H1 0.93(2) . ? C2 C3 1.409(2) . ? C2 H2 0.92(2) . ? C3 C4 1.407(2) . ? C4 C5 1.372(2) . ? C4 H4 0.905(19) . ? C5 H5 0.971(19) . ? C6 H6A 0.95(2) . ? C6 H6B 1.02(2) . ? C6 H6C 0.97(2) . ? C7 H7A 0.91(2) . ? C7 H7B 0.95(2) . ? C7 H7C 0.94(2) . ? C8 C13 1.531(2) . ? C8 C9 1.539(2) . ? C8 H8 1.02(2) . ? C9 C10 1.535(2) . ? C9 H9A 1.000(19) . ? C9 H9B 0.97(2) . ? C10 C11 1.525(3) . ? C10 H10A 1.00(2) . ? C10 H10B 0.98(2) . ? C11 C12 1.527(2) . ? C11 H11A 1.00(2) . ? C11 H11B 1.006(18) . ? C12 C13 1.525(2) . ? C12 H12A 0.98(2) . ? C12 H12B 0.99(2) . ? C13 H13A 0.939(19) . ? C13 H13B 0.981(19) . ? C14 H14A 0.98(2) . ? C14 H14B 0.92(3) . ? C14 H14C 0.99(3) . ? C15 H15A 0.95(3) . ? C15 H15B 0.97(3) . ? C15 H15C 0.98(3) . ? C16 H16A 0.96(2) . ? C16 H16B 1.04(2) . ? C16 H16C 0.95(2) . ? 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 N1 Mg1 N1 123.96(8) . 2_655 ? N1 Mg1 N2 117.60(5) . . ? N1 Mg1 N2 100.55(5) 2_655 . ? N1 Mg1 N2 100.55(5) . 2_655 ? N1 Mg1 N2 117.60(5) 2_655 2_655 ? N2 Mg1 N2 93.09(7) . 2_655 ? N1 Mg1 Si1 27.27(4) . . ? N1 Mg1 Si1 103.08(5) 2_655 . ? N2 Mg1 Si1 144.44(4) . . ? N2 Mg1 Si1 99.00(4) 2_655 . ? N1 Mg1 Si1 103.08(5) . 2_655 ? N1 Mg1 Si1 27.27(4) 2_655 2_655 ? N2 Mg1 Si1 99.00(4) . 2_655 ? N2 Mg1 Si1 144.44(4) 2_655 2_655 ? Si1 Mg1 Si1 90.33(3) . 2_655 ? N1 Si1 C16 109.63(8) . . ? N1 Si1 C14 115.18(8) . . ? C16 Si1 C14 107.42(10) . . ? N1 Si1 C15 114.66(8) . . ? C16 Si1 C15 105.02(9) . . ? C14 Si1 C15 104.20(11) . . ? N1 Si1 Mg1 33.21(5) . . ? C16 Si1 Mg1 76.61(6) . . ? C14 Si1 Mg1 124.30(8) . . ? C15 Si1 Mg1 129.02(7) . . ? C8 N1 Si1 115.88(11) . . ? C8 N1 Mg1 124.52(10) . . ? Si1 N1 Mg1 119.52(7) . . ? C5 N2 C1 115.07(14) . . ? C5 N2 Mg1 118.28(10) . . ? C1 N2 Mg1 126.21(11) . . ? C3 N3 C6 119.82(15) . . ? C3 N3 C7 120.33(14) . . ? C6 N3 C7 119.45(14) . . ? N2 C1 C2 124.67(16) . . ? N2 C1 H1 116.6(11) . . ? C2 C1 H1 118.8(11) . . ? C1 C2 C3 119.93(16) . . ? C1 C2 H2 118.7(12) . . ? C3 C2 H2 121.2(12) . . ? N3 C3 C4 122.04(15) . . ? N3 C3 C2 122.35(15) . . ? C4 C3 C2 115.61(14) . . ? C5 C4 C3 119.85(16) . . ? C5 C4 H4 118.0(11) . . ? C3 C4 H4 122.1(11) . . ? N2 C5 C4 124.79(15) . . ? N2 C5 H5 117.8(11) . . ? C4 C5 H5 117.4(11) . . ? N3 C6 H6A 110.5(13) . . ? N3 C6 H6B 111.5(12) . . ? H6A C6 H6B 104.8(18) . . ? N3 C6 H6C 109.3(13) . . ? H6A C6 H6C 110.9(19) . . ? H6B C6 H6C 109.9(17) . . ? N3 C7 H7A 110.8(15) . . ? N3 C7 H7B 112.1(12) . . ? H7A C7 H7B 104.8(18) . . ? N3 C7 H7C 113.5(13) . . ? H7A C7 H7C 110.6(19) . . ? H7B C7 H7C 104.5(17) . . ? N1 C8 C13 112.15(13) . . ? N1 C8 C9 112.25(14) . . ? C13 C8 C9 109.99(13) . . ? N1 C8 H8 111.1(11) . . ? C13 C8 H8 105.1(11) . . ? C9 C8 H8 105.8(10) . . ? C10 C9 C8 113.18(15) . . ? C10 C9 H9A 108.4(10) . . ? C8 C9 H9A 109.6(10) . . ? C10 C9 H9B 111.3(12) . . ? C8 C9 H9B 109.7(11) . . ? H9A C9 H9B 104.1(15) . . ? C11 C10 C9 111.59(14) . . ? C11 C10 H10A 111.5(11) . . ? C9 C10 H10A 109.7(12) . . ? C11 C10 H10B 109.3(11) . . ? C9 C10 H10B 109.8(11) . . ? H10A C10 H10B 104.6(16) . . ? C12 C11 C10 110.12(14) . . ? C12 C11 H11A 108.1(11) . . ? C10 C11 H11A 112.5(11) . . ? C12 C11 H11B 112.1(10) . . ? C10 C11 H11B 108.5(10) . . ? H11A C11 H11B 105.4(15) . . ? C11 C12 C13 111.28(15) . . ? C11 C12 H12A 107.6(11) . . ? C13 C12 H12A 110.5(11) . . ? C11 C12 H12B 111.8(11) . . ? C13 C12 H12B 108.8(12) . . ? H12A C12 H12B 106.8(16) . . ? C12 C13 C8 114.57(14) . . ? C12 C13 H13A 109.0(12) . . ? C8 C13 H13A 109.6(11) . . ? C12 C13 H13B 108.1(11) . . ? C8 C13 H13B 107.0(11) . . ? H13A C13 H13B 108.4(15) . . ? Si1 C14 H14A 111.7(13) . . ? Si1 C14 H14B 108.0(17) . . ? H14A C14 H14B 105(2) . . ? Si1 C14 H14C 112.3(16) . . ? H14A C14 H14C 105(2) . . ? H14B C14 H14C 114(2) . . ? Si1 C15 H15A 115.2(17) . . ? Si1 C15 H15B 111.8(16) . . ? H15A C15 H15B 110(2) . . ? Si1 C15 H15C 112.7(15) . . ? H15A C15 H15C 102(2) . . ? H15B C15 H15C 104(2) . . ? Si1 C16 H16A 107.7(14) . . ? Si1 C16 H16B 109.0(13) . . ? H16A C16 H16B 110.1(19) . . ? Si1 C16 H16C 113.4(13) . . ? H16A C16 H16C 110.9(19) . . ? H16B C16 H16C 105.7(17) . . ? 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 N1 Mg1 Si1 N1 143.20(8) 2_655 . . . ? N2 Mg1 Si1 N1 12.80(10) . . . . ? N2 Mg1 Si1 N1 -95.58(9) 2_655 . . . ? Si1 Mg1 Si1 N1 118.87(8) 2_655 . . . ? N1 Mg1 Si1 C16 173.72(10) . . . . ? N1 Mg1 Si1 C16 -43.08(7) 2_655 . . . ? N2 Mg1 Si1 C16 -173.48(9) . . . . ? N2 Mg1 Si1 C16 78.13(7) 2_655 . . . ? Si1 Mg1 Si1 C16 -67.41(6) 2_655 . . . ? N1 Mg1 Si1 C14 -84.15(13) . . . . ? N1 Mg1 Si1 C14 59.05(11) 2_655 . . . ? N2 Mg1 Si1 C14 -71.35(12) . . . . ? N2 Mg1 Si1 C14 -179.74(11) 2_655 . . . ? Si1 Mg1 Si1 C14 34.72(10) 2_655 . . . ? N1 Mg1 Si1 C15 75.09(11) . . . . ? N1 Mg1 Si1 C15 -141.70(9) 2_655 . . . ? N2 Mg1 Si1 C15 87.89(11) . . . . ? N2 Mg1 Si1 C15 -20.49(9) 2_655 . . . ? Si1 Mg1 Si1 C15 -166.03(8) 2_655 . . . ? C16 Si1 N1 C8 170.35(11) . . . . ? C14 Si1 N1 C8 -68.39(15) . . . . ? C15 Si1 N1 C8 52.55(13) . . . . ? Mg1 Si1 N1 C8 176.84(16) . . . . ? C16 Si1 N1 Mg1 -6.49(11) . . . . ? C14 Si1 N1 Mg1 114.76(12) . . . . ? C15 Si1 N1 Mg1 -124.29(9) . . . . ? N1 Mg1 N1 C8 138.74(12) 2_655 . . . ? N2 Mg1 N1 C8 11.81(14) . . . . ? N2 Mg1 N1 C8 -87.35(12) 2_655 . . . ? Si1 Mg1 N1 C8 -176.55(17) . . . . ? Si1 Mg1 N1 C8 119.42(11) 2_655 . . . ? N1 Mg1 N1 Si1 -44.70(6) 2_655 . . . ? N2 Mg1 N1 Si1 -171.64(7) . . . . ? N2 Mg1 N1 Si1 89.20(8) 2_655 . . . ? Si1 Mg1 N1 Si1 -64.03(8) 2_655 . . . ? N1 Mg1 N2 C5 128.80(11) . . . . ? N1 Mg1 N2 C5 -8.79(12) 2_655 . . . ? N2 Mg1 N2 C5 -127.60(13) 2_655 . . . ? Si1 Mg1 N2 C5 122.23(11) . . . . ? Si1 Mg1 N2 C5 18.85(11) 2_655 . . . ? N1 Mg1 N2 C1 -59.25(14) . . . . ? N1 Mg1 N2 C1 163.16(13) 2_655 . . . ? N2 Mg1 N2 C1 44.35(11) 2_655 . . . ? Si1 Mg1 N2 C1 -65.82(15) . . . . ? Si1 Mg1 N2 C1 -169.20(12) 2_655 . . . ? C5 N2 C1 C2 0.3(2) . . . . ? Mg1 N2 C1 C2 -171.84(12) . . . . ? N2 C1 C2 C3 2.3(3) . . . . ? C6 N3 C3 C4 -178.47(15) . . . . ? C7 N3 C3 C4 8.8(2) . . . . ? C6 N3 C3 C2 2.6(2) . . . . ? C7 N3 C3 C2 -170.11(15) . . . . ? C1 C2 C3 N3 175.74(15) . . . . ? C1 C2 C3 C4 -3.3(2) . . . . ? N3 C3 C4 C5 -177.20(14) . . . . ? C2 C3 C4 C5 1.8(2) . . . . ? C1 N2 C5 C4 -1.9(2) . . . . ? Mg1 N2 C5 C4 170.89(12) . . . . ? C3 C4 C5 N2 0.8(2) . . . . ? Si1 N1 C8 C13 -106.05(13) . . . . ? Mg1 N1 C8 C13 70.61(16) . . . . ? Si1 N1 C8 C9 129.53(12) . . . . ? Mg1 N1 C8 C9 -53.81(17) . . . . ? N1 C8 C9 C10 175.79(14) . . . . ? C13 C8 C9 C10 50.19(19) . . . . ? C8 C9 C10 C11 -55.1(2) . . . . ? C9 C10 C11 C12 56.8(2) . . . . ? C10 C11 C12 C13 -55.9(2) . . . . ? C11 C12 C13 C8 54.1(2) . . . . ? N1 C8 C13 C12 -175.86(14) . . . . ? C9 C8 C13 C12 -50.2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 0.487 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.058 #===END data_Compound_8 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H56 Mg N2 Si4' _chemical_formula_weight 677.52 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' 'Mg' 'Mg' 0.0486 0.0363 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.8708(7) _cell_length_b 17.1592(10) _cell_length_c 18.2267(10) _cell_angle_alpha 90.00 _cell_angle_beta 100.0690(10) _cell_angle_gamma 90.00 _cell_volume 3963.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5893 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.48 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.135 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1464 _exptl_absorpt_coefficient_mu 0.193 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.857 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 24732 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.49 _reflns_number_total 9032 _reflns_number_gt 7316 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0635P)^2^+0.7624P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9032 _refine_ls_number_parameters 630 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0550 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1137 _refine_ls_wR_factor_gt 0.1063 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _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 Mg1 Mg 0.52201(4) 0.40963(3) 0.25097(3) 0.02233(13) Uani 1 1 d . . . Si1 Si 0.72127(4) 0.46817(3) 0.32919(2) 0.01991(11) Uani 1 1 d . . . Si2 Si 0.66866(4) 0.50658(3) 0.15753(3) 0.02379(12) Uani 1 1 d . . . Si3 Si 0.29762(3) 0.35772(2) 0.21678(2) 0.01813(11) Uani 1 1 d . . . Si4 Si 0.46163(4) 0.26838(3) 0.13980(3) 0.02289(11) Uani 1 1 d . . . N1 N 0.65267(11) 0.46725(8) 0.24101(7) 0.0202(3) Uani 1 1 d . . . N2 N 0.41700(10) 0.33902(8) 0.19323(7) 0.0205(3) Uani 1 1 d . . . C1 C 0.86259(14) 0.42895(11) 0.34227(11) 0.0322(4) Uani 1 1 d . . . C2 C 0.93611(18) 0.49251(15) 0.32235(19) 0.0530(6) Uani 1 1 d . . . C3 C 0.9024(2) 0.40023(18) 0.42228(15) 0.0530(6) Uani 1 1 d . . . C4 C 0.86808(18) 0.35985(13) 0.28969(15) 0.0412(5) Uani 1 1 d . . . C5 C 0.63787(13) 0.40168(9) 0.37996(9) 0.0211(3) Uani 1 1 d . . . C6 C 0.64209(16) 0.32004(11) 0.37488(11) 0.0323(4) Uani 1 1 d . . . C7 C 0.57879(17) 0.27191(10) 0.40937(11) 0.0349(4) Uani 1 1 d . . . C8 C 0.50800(14) 0.30355(10) 0.44968(9) 0.0262(4) Uani 1 1 d . . . C9 C 0.50040(14) 0.38322(11) 0.45486(10) 0.0288(4) Uani 1 1 d . . . C10 C 0.56371(14) 0.43145(10) 0.42017(10) 0.0275(4) Uani 1 1 d . . . C11 C 0.71839(14) 0.56745(10) 0.37457(9) 0.0242(4) Uani 1 1 d . . . C12 C 0.65410(14) 0.62543(11) 0.33779(11) 0.0281(4) Uani 1 1 d . . . C13 C 0.64518(16) 0.69841(11) 0.36938(12) 0.0357(5) Uani 1 1 d . . . C14 C 0.70212(18) 0.71502(12) 0.43921(12) 0.0391(5) Uani 1 1 d . . . C15 C 0.76625(19) 0.65902(12) 0.47709(11) 0.0419(5) Uani 1 1 d . . . C16 C 0.77455(17) 0.58615(12) 0.44527(11) 0.0333(4) Uani 1 1 d . . . C17 C 0.7454(2) 0.59968(14) 0.16307(13) 0.0467(6) Uani 1 1 d . . . C18 C 0.53552(17) 0.52993(12) 0.10289(11) 0.0330(4) Uani 1 1 d . . . C19 C 0.73455(19) 0.43861(13) 0.09975(12) 0.0383(5) Uani 1 1 d . . . C20 C 0.18606(13) 0.38501(9) 0.13678(9) 0.0231(3) Uani 1 1 d . . . C21 C 0.1335(2) 0.31238(12) 0.09816(13) 0.0408(5) Uani 1 1 d . . . C22 C 0.23058(16) 0.43349(12) 0.07875(11) 0.0318(4) Uani 1 1 d . . . C23 C 0.10049(16) 0.43473(13) 0.16352(12) 0.0345(4) Uani 1 1 d . . . C24 C 0.32128(12) 0.44756(9) 0.27832(9) 0.0200(3) Uani 1 1 d . . . C25 C 0.37060(13) 0.51328(9) 0.25405(9) 0.0228(3) Uani 1 1 d . . . C26 C 0.38908(14) 0.58081(10) 0.29696(10) 0.0249(4) Uani 1 1 d . . . C27 C 0.35799(15) 0.58415(10) 0.36553(10) 0.0282(4) Uani 1 1 d . . . C28 C 0.30789(16) 0.52080(11) 0.39070(11) 0.0318(4) Uani 1 1 d . . . C29 C 0.28992(15) 0.45380(10) 0.34819(10) 0.0265(4) Uani 1 1 d . . . C30 C 0.25413(13) 0.27902(9) 0.27788(9) 0.0208(3) Uani 1 1 d . . . C31 C 0.15591(15) 0.27874(10) 0.30061(10) 0.0260(4) Uani 1 1 d . . . C32 C 0.13043(16) 0.22507(10) 0.35210(10) 0.0289(4) Uani 1 1 d . . . C33 C 0.20325(16) 0.17001(10) 0.38224(10) 0.0288(4) Uani 1 1 d . . . C34 C 0.30072(16) 0.16781(11) 0.36029(11) 0.0317(4) Uani 1 1 d . . . C35 C 0.32568(15) 0.22164(10) 0.30902(10) 0.0269(4) Uani 1 1 d . . . C36 C 0.3807(2) 0.17764(13) 0.12706(18) 0.0454(6) Uani 1 1 d . . . C37 C 0.4712(2) 0.30214(13) 0.04356(11) 0.0377(5) Uani 1 1 d . . . C38 C 0.59771(16) 0.24008(12) 0.18530(12) 0.0310(4) Uani 1 1 d . . . H2A H 0.9134(19) 0.5102(13) 0.2683(14) 0.048(7) Uiso 1 1 d . . . H2B H 1.016(2) 0.4761(15) 0.3331(15) 0.069(8) Uiso 1 1 d . . . H2C H 0.9374(18) 0.5365(14) 0.3566(13) 0.047(6) Uiso 1 1 d . . . H3A H 0.973(2) 0.3809(16) 0.4267(15) 0.070(8) Uiso 1 1 d . . . H3B H 0.855(3) 0.357(2) 0.4415(19) 0.105(12) Uiso 1 1 d . . . H3C H 0.9079(19) 0.4416(15) 0.4540(14) 0.050(7) Uiso 1 1 d . . . H4A H 0.938(2) 0.3421(14) 0.2922(13) 0.057(7) Uiso 1 1 d . . . H4B H 0.840(2) 0.3722(17) 0.2382(16) 0.073(9) Uiso 1 1 d . . . H4C H 0.8257(19) 0.3125(14) 0.2979(13) 0.052(7) Uiso 1 1 d . . . H6 H 0.6889(16) 0.2980(11) 0.3464(11) 0.034(5) Uiso 1 1 d . . . H7 H 0.5856(17) 0.2152(12) 0.4055(11) 0.040(6) Uiso 1 1 d . . . H8 H 0.4654(16) 0.2701(12) 0.4725(11) 0.034(5) Uiso 1 1 d . . . H9 H 0.4540(17) 0.4065(12) 0.4806(12) 0.039(6) Uiso 1 1 d . . . H10 H 0.5561(16) 0.4873(12) 0.4237(11) 0.033(5) Uiso 1 1 d . . . H12 H 0.6172(15) 0.6160(11) 0.2937(11) 0.028(5) Uiso 1 1 d . . . H13 H 0.6012(18) 0.7353(13) 0.3418(12) 0.040(6) Uiso 1 1 d . . . H14 H 0.6951(17) 0.7628(13) 0.4588(12) 0.038(6) Uiso 1 1 d . . . H15 H 0.810(2) 0.6696(15) 0.5246(15) 0.068(8) Uiso 1 1 d . . . H16 H 0.8135(17) 0.5516(12) 0.4727(12) 0.037(6) Uiso 1 1 d . . . H17A H 0.815(2) 0.5948(17) 0.1903(17) 0.075(9) Uiso 1 1 d . . . H17B H 0.718(2) 0.6422(16) 0.1893(15) 0.064(8) Uiso 1 1 d . . . H17C H 0.753(2) 0.6154(16) 0.1137(16) 0.074(8) Uiso 1 1 d . . . H18A H 0.5433(17) 0.5469(13) 0.0543(13) 0.045(6) Uiso 1 1 d . . . H18B H 0.4869(17) 0.4857(12) 0.0957(11) 0.038(6) Uiso 1 1 d . . . H18C H 0.5073(19) 0.5724(14) 0.1288(13) 0.052(7) Uiso 1 1 d . . . H19A H 0.811(2) 0.4330(15) 0.1209(15) 0.064(8) Uiso 1 1 d . . . H19B H 0.7006(19) 0.3875(15) 0.0948(13) 0.056(7) Uiso 1 1 d . . . H19C H 0.727(2) 0.4573(14) 0.0492(15) 0.059(7) Uiso 1 1 d . . . H21A H 0.075(2) 0.3285(14) 0.0597(14) 0.052(7) Uiso 1 1 d . . . H21B H 0.181(2) 0.2816(15) 0.0776(14) 0.058(7) Uiso 1 1 d . . . H21C H 0.100(2) 0.2801(14) 0.1324(14) 0.058(7) Uiso 1 1 d . . . H22A H 0.2850(19) 0.4074(14) 0.0600(13) 0.050(7) Uiso 1 1 d . . . H22B H 0.2623(16) 0.4855(12) 0.1011(11) 0.034(5) Uiso 1 1 d . . . H22C H 0.1743(17) 0.4450(12) 0.0379(12) 0.036(5) Uiso 1 1 d . . . H23A H 0.0689(18) 0.4069(13) 0.1977(13) 0.045(6) Uiso 1 1 d . . . H23B H 0.0526(17) 0.4487(12) 0.1222(12) 0.037(6) Uiso 1 1 d . . . H23C H 0.1293(18) 0.4818(14) 0.1916(13) 0.046(6) Uiso 1 1 d . . . H25 H 0.3888(15) 0.5132(11) 0.2063(11) 0.027(5) Uiso 1 1 d . . . H26 H 0.4196(15) 0.6228(11) 0.2788(10) 0.027(5) Uiso 1 1 d . . . H27 H 0.3701(16) 0.6303(12) 0.3936(11) 0.034(5) Uiso 1 1 d . . . H28 H 0.2863(19) 0.5235(13) 0.4391(14) 0.052(7) Uiso 1 1 d . . . H29 H 0.2567(15) 0.4112(11) 0.3685(11) 0.030(5) Uiso 1 1 d . . . H31 H 0.1069(16) 0.3155(11) 0.2818(10) 0.028(5) Uiso 1 1 d . . . H32 H 0.0620(15) 0.2268(10) 0.3654(10) 0.020(4) Uiso 1 1 d . . . H33 H 0.1873(16) 0.1333(12) 0.4184(11) 0.035(5) Uiso 1 1 d . . . H34 H 0.3530(16) 0.1285(12) 0.3828(11) 0.035(5) Uiso 1 1 d . . . H35 H 0.3918(16) 0.2201(11) 0.2985(10) 0.027(5) Uiso 1 1 d . . . H36A H 0.311(3) 0.1886(17) 0.1014(17) 0.086(10) Uiso 1 1 d . . . H36B H 0.4136(19) 0.1392(14) 0.0982(13) 0.052(7) Uiso 1 1 d . . . H36C H 0.378(2) 0.1566(15) 0.1699(15) 0.057(8) Uiso 1 1 d . . . H37A H 0.514(2) 0.3504(15) 0.0446(14) 0.059(7) Uiso 1 1 d . . . H37B H 0.401(2) 0.3113(15) 0.0131(14) 0.062(8) Uiso 1 1 d . . . H37C H 0.5027(18) 0.2640(13) 0.0218(12) 0.042(6) Uiso 1 1 d . . . H38A H 0.5957(18) 0.2164(13) 0.2309(13) 0.045(6) Uiso 1 1 d . . . H38B H 0.6249(17) 0.2044(13) 0.1570(12) 0.041(6) Uiso 1 1 d . . . H38C H 0.6456(17) 0.2850(13) 0.1947(11) 0.038(6) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0232(3) 0.0223(3) 0.0220(3) 0.0001(2) 0.0053(2) -0.0029(2) Si1 0.0192(2) 0.0218(2) 0.0190(2) 0.00094(17) 0.00401(17) -0.00092(17) Si2 0.0311(3) 0.0225(2) 0.0192(2) -0.00007(18) 0.00847(19) -0.00683(19) Si3 0.0190(2) 0.0158(2) 0.0197(2) -0.00002(16) 0.00385(17) 0.00015(16) Si4 0.0238(2) 0.0186(2) 0.0275(2) -0.00371(18) 0.00794(19) 0.00022(18) N1 0.0214(7) 0.0218(6) 0.0180(7) 0.0000(5) 0.0054(5) -0.0026(5) N2 0.0200(7) 0.0189(6) 0.0235(7) -0.0017(5) 0.0063(5) 0.0001(5) C1 0.0189(9) 0.0364(10) 0.0412(11) 0.0043(8) 0.0049(8) 0.0009(7) C2 0.0263(11) 0.0452(13) 0.091(2) 0.0009(14) 0.0196(12) -0.0034(10) C3 0.0360(13) 0.0672(17) 0.0496(14) 0.0087(13) -0.0102(11) 0.0152(12) C4 0.0276(11) 0.0386(11) 0.0607(15) 0.0016(10) 0.0171(10) 0.0105(9) C5 0.0209(8) 0.0248(8) 0.0169(8) 0.0009(6) 0.0010(6) -0.0013(6) C6 0.0399(11) 0.0274(9) 0.0350(10) -0.0032(8) 0.0216(9) 0.0002(8) C7 0.0451(12) 0.0207(8) 0.0437(11) 0.0006(8) 0.0214(9) -0.0012(8) C8 0.0265(9) 0.0295(9) 0.0240(9) 0.0061(7) 0.0087(7) -0.0019(7) C9 0.0252(9) 0.0316(9) 0.0322(10) 0.0000(8) 0.0122(8) 0.0033(7) C10 0.0259(9) 0.0221(8) 0.0359(10) 0.0015(7) 0.0093(8) 0.0031(7) C11 0.0266(9) 0.0262(8) 0.0222(8) -0.0024(7) 0.0106(7) -0.0075(7) C12 0.0257(9) 0.0298(9) 0.0300(10) -0.0062(8) 0.0080(8) -0.0037(7) C13 0.0333(10) 0.0274(9) 0.0512(12) -0.0058(9) 0.0204(9) -0.0024(8) C14 0.0510(13) 0.0307(10) 0.0448(12) -0.0173(9) 0.0338(10) -0.0199(9) C15 0.0627(14) 0.0406(11) 0.0259(10) -0.0084(9) 0.0174(10) -0.0271(11) C16 0.0434(12) 0.0336(10) 0.0238(9) 0.0007(8) 0.0081(8) -0.0147(9) C17 0.0665(17) 0.0420(12) 0.0328(12) 0.0005(10) 0.0121(11) -0.0290(12) C18 0.0423(12) 0.0341(10) 0.0224(9) 0.0057(8) 0.0050(8) -0.0007(9) C19 0.0488(13) 0.0406(11) 0.0309(11) 0.0003(9) 0.0224(10) -0.0006(10) C20 0.0226(8) 0.0225(8) 0.0230(8) 0.0011(7) 0.0009(7) 0.0004(7) C21 0.0447(13) 0.0306(10) 0.0395(12) -0.0027(9) -0.0136(10) -0.0053(10) C22 0.0306(10) 0.0377(10) 0.0260(9) 0.0092(8) 0.0020(8) 0.0032(9) C23 0.0285(10) 0.0405(11) 0.0337(11) 0.0074(9) 0.0034(8) 0.0110(9) C24 0.0193(8) 0.0193(7) 0.0211(8) 0.0006(6) 0.0026(6) 0.0018(6) C25 0.0252(9) 0.0222(8) 0.0211(8) 0.0018(7) 0.0040(7) 0.0009(7) C26 0.0273(9) 0.0172(7) 0.0289(9) 0.0033(7) 0.0011(7) 0.0009(7) C27 0.0307(10) 0.0201(8) 0.0327(10) -0.0068(7) 0.0021(8) 0.0043(7) C28 0.0408(11) 0.0307(9) 0.0259(9) -0.0055(8) 0.0117(8) 0.0009(8) C29 0.0324(10) 0.0230(8) 0.0253(9) -0.0001(7) 0.0084(7) -0.0021(7) C30 0.0242(8) 0.0172(7) 0.0209(8) -0.0008(6) 0.0035(6) -0.0016(6) C31 0.0290(9) 0.0207(8) 0.0295(9) -0.0001(7) 0.0087(7) 0.0010(7) C32 0.0338(10) 0.0254(8) 0.0307(9) -0.0038(7) 0.0142(8) -0.0063(8) C33 0.0424(11) 0.0232(8) 0.0213(9) -0.0002(7) 0.0065(8) -0.0098(8) C34 0.0357(10) 0.0239(8) 0.0333(10) 0.0058(8) -0.0001(8) -0.0017(8) C35 0.0236(9) 0.0250(8) 0.0315(9) 0.0034(7) 0.0030(7) -0.0012(7) C36 0.0420(13) 0.0281(10) 0.0714(17) -0.0177(11) 0.0250(12) -0.0090(9) C37 0.0534(14) 0.0337(10) 0.0269(10) -0.0050(8) 0.0095(9) 0.0092(10) C38 0.0306(10) 0.0308(9) 0.0339(10) -0.0010(8) 0.0117(8) 0.0086(8) _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 Mg1 N2 1.9761(15) . ? Mg1 N1 1.9863(14) . ? Mg1 C5 2.5581(17) . ? Mg1 C25 2.6462(18) . ? Mg1 C24 2.7924(17) . ? Mg1 Si1 2.8881(7) . ? Mg1 Si3 2.9822(7) . ? Mg1 Si4 3.1676(7) . ? Mg1 Si2 3.2178(7) . ? Si1 N1 1.6932(14) . ? Si1 C11 1.8969(17) . ? Si1 C5 1.9125(16) . ? Si1 C1 1.9148(19) . ? Si2 N1 1.7094(13) . ? Si2 C18 1.869(2) . ? Si2 C19 1.871(2) . ? Si2 C17 1.871(2) . ? Si3 N2 1.6967(14) . ? Si3 C30 1.8960(16) . ? Si3 C24 1.8996(16) . ? Si3 C20 1.9170(17) . ? Si4 N2 1.7156(13) . ? Si4 C36 1.865(2) . ? Si4 C38 1.866(2) . ? Si4 C37 1.872(2) . ? C1 C2 1.529(3) . ? C1 C4 1.534(3) . ? C1 C3 1.540(3) . ? C2 H2A 1.02(2) . ? C2 H2B 1.05(3) . ? C2 H2C 0.98(2) . ? C3 H3A 0.96(3) . ? C3 H3B 1.05(4) . ? C3 H3C 0.91(3) . ? C4 H4A 0.95(3) . ? C4 H4B 0.97(3) . ? C4 H4C 1.00(3) . ? C5 C10 1.398(2) . ? C5 C6 1.406(2) . ? C6 C7 1.386(3) . ? C6 H6 0.94(2) . ? C7 C8 1.378(3) . ? C7 H7 0.98(2) . ? C8 C9 1.375(2) . ? C8 H8 0.94(2) . ? C9 C10 1.389(2) . ? C9 H9 0.91(2) . ? C10 H10 0.97(2) . ? C11 C12 1.389(3) . ? C11 C16 1.400(3) . ? C12 C13 1.391(3) . ? C12 H12 0.87(2) . ? C13 C14 1.383(3) . ? C13 H13 0.94(2) . ? C14 C15 1.372(3) . ? C14 H14 0.90(2) . ? C15 C16 1.390(3) . ? C15 H15 0.96(3) . ? C16 H16 0.87(2) . ? C17 H17A 0.95(3) . ? C17 H17B 0.97(3) . ? C17 H17C 0.96(3) . ? C18 H18A 0.95(2) . ? C18 H18B 0.98(2) . ? C18 H18C 0.97(2) . ? C19 H19A 1.00(3) . ? C19 H19B 0.98(3) . ? C19 H19C 0.97(3) . ? C20 C21 1.530(2) . ? C20 C22 1.533(2) . ? C20 C23 1.538(2) . ? C21 H21A 0.97(3) . ? C21 H21B 0.94(3) . ? C21 H21C 0.99(2) . ? C22 H22A 0.94(2) . ? C22 H22B 1.04(2) . ? C22 H22C 0.96(2) . ? C23 H23A 0.93(2) . ? C23 H23B 0.92(2) . ? C23 H23C 0.99(2) . ? C24 C25 1.403(2) . ? C24 C29 1.406(2) . ? C25 C26 1.395(2) . ? C25 H25 0.941(19) . ? C26 C27 1.379(2) . ? C26 H26 0.910(19) . ? C27 C28 1.383(3) . ? C27 H27 0.94(2) . ? C28 C29 1.383(2) . ? C28 H28 0.97(2) . ? C29 H29 0.954(19) . ? C30 C31 1.397(2) . ? C30 C35 1.399(2) . ? C31 C32 1.394(2) . ? C31 H31 0.92(2) . ? C32 C33 1.376(3) . ? C32 H32 0.954(18) . ? C33 C34 1.382(3) . ? C33 H33 0.96(2) . ? C34 C35 1.391(2) . ? C34 H34 0.99(2) . ? C35 H35 0.905(19) . ? C36 H36A 0.96(3) . ? C36 H36B 0.98(2) . ? C36 H36C 0.87(3) . ? C37 H37A 0.99(3) . ? C37 H37B 0.98(3) . ? C37 H37C 0.90(2) . ? C38 H38A 0.93(2) . ? C38 H38B 0.91(2) . ? C38 H38C 0.98(2) . ? 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 N2 Mg1 N1 140.15(6) . . ? N2 Mg1 C5 133.73(6) . . ? N1 Mg1 C5 75.15(5) . . ? N2 Mg1 C25 89.19(6) . . ? N1 Mg1 C25 107.80(6) . . ? C5 Mg1 C25 109.24(6) . . ? N2 Mg1 C24 70.73(5) . . ? N1 Mg1 C24 136.45(6) . . ? C5 Mg1 C24 104.90(5) . . ? C25 Mg1 C24 29.74(5) . . ? N2 Mg1 Si1 160.36(5) . . ? N1 Mg1 Si1 34.82(4) . . ? C5 Mg1 Si1 40.55(4) . . ? C25 Mg1 Si1 110.45(4) . . ? C24 Mg1 Si1 126.89(4) . . ? N2 Mg1 Si3 32.69(4) . . ? N1 Mg1 Si3 159.07(5) . . ? C5 Mg1 Si3 124.32(4) . . ? C25 Mg1 Si3 61.01(4) . . ? C24 Mg1 Si3 38.23(3) . . ? Si1 Mg1 Si3 161.99(2) . . ? N2 Mg1 Si4 28.56(4) . . ? N1 Mg1 Si4 116.06(4) . . ? C5 Mg1 Si4 125.84(4) . . ? C25 Mg1 Si4 115.38(4) . . ? C24 Mg1 Si4 99.29(4) . . ? Si1 Mg1 Si4 132.79(2) . . ? Si3 Mg1 Si4 61.150(16) . . ? N2 Mg1 Si2 116.42(4) . . ? N1 Mg1 Si2 27.12(4) . . ? C5 Mg1 Si2 102.26(4) . . ? C25 Mg1 Si2 99.56(4) . . ? C24 Mg1 Si2 128.36(4) . . ? Si1 Mg1 Si2 61.902(16) . . ? Si3 Mg1 Si2 132.85(2) . . ? Si4 Mg1 Si2 99.092(19) . . ? N1 Si1 C11 112.06(7) . . ? N1 Si1 C5 102.12(7) . . ? C11 Si1 C5 105.63(7) . . ? N1 Si1 C1 116.18(8) . . ? C11 Si1 C1 110.61(8) . . ? C5 Si1 C1 109.36(8) . . ? N1 Si1 Mg1 42.05(5) . . ? C11 Si1 Mg1 116.37(6) . . ? C5 Si1 Mg1 60.41(5) . . ? C1 Si1 Mg1 132.96(6) . . ? N1 Si2 C18 108.49(8) . . ? N1 Si2 C19 113.07(8) . . ? C18 Si2 C19 107.30(10) . . ? N1 Si2 C17 115.69(9) . . ? C18 Si2 C17 105.76(12) . . ? C19 Si2 C17 106.00(12) . . ? N1 Si2 Mg1 31.99(5) . . ? C18 Si2 Mg1 79.91(6) . . ? C19 Si2 Mg1 109.95(7) . . ? C17 Si2 Mg1 139.95(8) . . ? N2 Si3 C30 112.78(7) . . ? N2 Si3 C24 104.13(7) . . ? C30 Si3 C24 105.34(7) . . ? N2 Si3 C20 116.41(7) . . ? C30 Si3 C20 111.22(7) . . ? C24 Si3 C20 105.80(7) . . ? N2 Si3 Mg1 38.98(5) . . ? C30 Si3 Mg1 117.68(5) . . ? C24 Si3 Mg1 65.47(5) . . ? C20 Si3 Mg1 130.93(5) . . ? N2 Si4 C36 115.18(9) . . ? N2 Si4 C38 108.23(8) . . ? C36 Si4 C38 107.36(11) . . ? N2 Si4 C37 113.37(8) . . ? C36 Si4 C37 105.57(12) . . ? C38 Si4 C37 106.67(10) . . ? N2 Si4 Mg1 33.42(5) . . ? C36 Si4 Mg1 141.97(9) . . ? C38 Si4 Mg1 78.96(7) . . ? C37 Si4 Mg1 108.28(7) . . ? Si1 N1 Si2 135.83(8) . . ? Si1 N1 Mg1 103.13(7) . . ? Si2 N1 Mg1 120.89(8) . . ? Si3 N2 Si4 133.25(8) . . ? Si3 N2 Mg1 108.34(7) . . ? Si4 N2 Mg1 118.02(7) . . ? C2 C1 C4 107.76(18) . . ? C2 C1 C3 109.7(2) . . ? C4 C1 C3 107.48(19) . . ? C2 C1 Si1 109.49(14) . . ? C4 C1 Si1 109.90(14) . . ? C3 C1 Si1 112.44(15) . . ? C1 C2 H2A 110.8(13) . . ? C1 C2 H2B 113.0(15) . . ? H2A C2 H2B 111(2) . . ? C1 C2 H2C 109.9(14) . . ? H2A C2 H2C 110.9(19) . . ? H2B C2 H2C 100(2) . . ? C1 C3 H3A 110.1(16) . . ? C1 C3 H3B 115.1(19) . . ? H3A C3 H3B 109(2) . . ? C1 C3 H3C 109.1(16) . . ? H3A C3 H3C 104(2) . . ? H3B C3 H3C 109(2) . . ? C1 C4 H4A 111.4(15) . . ? C1 C4 H4B 112.7(17) . . ? H4A C4 H4B 108(2) . . ? C1 C4 H4C 116.5(13) . . ? H4A C4 H4C 105.8(19) . . ? H4B C4 H4C 102(2) . . ? C10 C5 C6 115.89(15) . . ? C10 C5 Si1 121.88(12) . . ? C6 C5 Si1 122.09(12) . . ? C10 C5 Mg1 96.93(11) . . ? C6 C5 Mg1 90.90(11) . . ? Si1 C5 Mg1 79.04(6) . . ? C7 C6 C5 122.11(16) . . ? C7 C6 H6 119.7(12) . . ? C5 C6 H6 118.2(12) . . ? C8 C7 C6 120.20(17) . . ? C8 C7 H7 120.4(12) . . ? C6 C7 H7 119.4(12) . . ? C9 C8 C7 119.33(16) . . ? C9 C8 H8 121.5(12) . . ? C7 C8 H8 119.1(12) . . ? C8 C9 C10 120.45(16) . . ? C8 C9 H9 122.1(13) . . ? C10 C9 H9 117.4(13) . . ? C9 C10 C5 121.98(16) . . ? C9 C10 H10 119.1(12) . . ? C5 C10 H10 119.0(12) . . ? C12 C11 C16 116.62(17) . . ? C12 C11 Si1 119.22(13) . . ? C16 C11 Si1 124.11(14) . . ? C11 C12 C13 122.02(19) . . ? C11 C12 H12 119.5(13) . . ? C13 C12 H12 118.4(13) . . ? C14 C13 C12 119.8(2) . . ? C14 C13 H13 121.9(13) . . ? C12 C13 H13 118.2(14) . . ? C15 C14 C13 119.62(18) . . ? C15 C14 H14 121.9(14) . . ? C13 C14 H14 118.4(14) . . ? C14 C15 C16 120.2(2) . . ? C14 C15 H15 121.6(16) . . ? C16 C15 H15 118.1(16) . . ? C15 C16 C11 121.7(2) . . ? C15 C16 H16 116.7(14) . . ? C11 C16 H16 121.5(14) . . ? Si2 C17 H17A 113.2(18) . . ? Si2 C17 H17B 115.9(15) . . ? H17A C17 H17B 101(2) . . ? Si2 C17 H17C 109.3(17) . . ? H17A C17 H17C 106(2) . . ? H17B C17 H17C 111(2) . . ? Si2 C18 H18A 109.0(13) . . ? Si2 C18 H18B 114.2(12) . . ? H18A C18 H18B 106.4(18) . . ? Si2 C18 H18C 106.7(15) . . ? H18A C18 H18C 109.3(19) . . ? H18B C18 H18C 111.2(18) . . ? Si2 C19 H19A 110.9(15) . . ? Si2 C19 H19B 111.9(14) . . ? H19A C19 H19B 110(2) . . ? Si2 C19 H19C 110.4(14) . . ? H19A C19 H19C 109(2) . . ? H19B C19 H19C 104(2) . . ? C21 C20 C22 108.24(16) . . ? C21 C20 C23 108.32(17) . . ? C22 C20 C23 106.99(15) . . ? C21 C20 Si3 111.29(12) . . ? C22 C20 Si3 109.67(12) . . ? C23 C20 Si3 112.15(12) . . ? C20 C21 H21A 108.9(14) . . ? C20 C21 H21B 112.1(16) . . ? H21A C21 H21B 110(2) . . ? C20 C21 H21C 111.8(14) . . ? H21A C21 H21C 104(2) . . ? H21B C21 H21C 109(2) . . ? C20 C22 H22A 112.5(14) . . ? C20 C22 H22B 111.5(11) . . ? H22A C22 H22B 106.5(18) . . ? C20 C22 H22C 108.8(12) . . ? H22A C22 H22C 108.8(18) . . ? H22B C22 H22C 108.6(16) . . ? C20 C23 H23A 110.4(14) . . ? C20 C23 H23B 107.5(13) . . ? H23A C23 H23B 111.9(19) . . ? C20 C23 H23C 113.0(13) . . ? H23A C23 H23C 103.9(19) . . ? H23B C23 H23C 110.2(18) . . ? C25 C24 C29 116.23(15) . . ? C25 C24 Si3 120.05(12) . . ? C29 C24 Si3 123.71(12) . . ? C25 C24 Mg1 69.35(9) . . ? C29 C24 Mg1 126.92(12) . . ? Si3 C24 Mg1 76.30(5) . . ? C26 C25 C24 122.21(16) . . ? C26 C25 Mg1 121.08(12) . . ? C24 C25 Mg1 80.91(10) . . ? C26 C25 H25 118.4(11) . . ? C24 C25 H25 119.4(11) . . ? Mg1 C25 H25 71.0(12) . . ? C27 C26 C25 119.66(16) . . ? C27 C26 H26 120.6(12) . . ? C25 C26 H26 119.7(12) . . ? C26 C27 C28 119.62(16) . . ? C26 C27 H27 118.8(12) . . ? C28 C27 H27 121.6(12) . . ? C27 C28 C29 120.64(17) . . ? C27 C28 H28 119.2(14) . . ? C29 C28 H28 120.2(14) . . ? C28 C29 C24 121.63(16) . . ? C28 C29 H29 117.5(11) . . ? C24 C29 H29 120.8(11) . . ? C31 C30 C35 116.28(15) . . ? C31 C30 Si3 123.49(12) . . ? C35 C30 Si3 119.91(13) . . ? C32 C31 C30 122.22(17) . . ? C32 C31 H31 118.7(12) . . ? C30 C31 H31 119.1(12) . . ? C33 C32 C31 119.89(17) . . ? C33 C32 H32 121.0(11) . . ? C31 C32 H32 119.1(11) . . ? C32 C33 C34 119.51(17) . . ? C32 C33 H33 120.8(12) . . ? C34 C33 H33 119.6(12) . . ? C33 C34 C35 120.28(18) . . ? C33 C34 H34 118.9(11) . . ? C35 C34 H34 120.8(12) . . ? C34 C35 C30 121.81(17) . . ? C34 C35 H35 117.3(12) . . ? C30 C35 H35 120.8(12) . . ? Si4 C36 H36A 110.8(18) . . ? Si4 C36 H36B 110.1(13) . . ? H36A C36 H36B 109(2) . . ? Si4 C36 H36C 110.4(17) . . ? H36A C36 H36C 109(2) . . ? H36B C36 H36C 107(2) . . ? Si4 C37 H37A 111.6(14) . . ? Si4 C37 H37B 112.1(14) . . ? H37A C37 H37B 109(2) . . ? Si4 C37 H37C 107.3(14) . . ? H37A C37 H37C 109.0(19) . . ? H37B C37 H37C 108(2) . . ? Si4 C38 H38A 109.9(14) . . ? Si4 C38 H38B 110.3(14) . . ? H38A C38 H38B 106.7(18) . . ? Si4 C38 H38C 112.7(13) . . ? H38A C38 H38C 107.5(18) . . ? H38B C38 H38C 109.6(18) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.424 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.059 #===END data_Compound_9 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H53 Mg N3 Si4' _chemical_formula_weight 508.35 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' 'Mg' 'Mg' 0.0486 0.0363 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.5908(6) _cell_length_b 22.8478(11) _cell_length_c 11.3638(5) _cell_angle_alpha 90.00 _cell_angle_beta 106.5780(10) _cell_angle_gamma 90.00 _cell_volume 3133.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7274 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 27.47 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.078 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 0.225 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.891 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 9741 _diffrn_reflns_av_R_equivalents 0.0177 _diffrn_reflns_av_sigmaI/netI 0.0221 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 27.47 _reflns_number_total 3558 _reflns_number_gt 3279 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0453P)^2^+1.5532P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3558 _refine_ls_number_parameters 248 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0810 _refine_ls_wR_factor_gt 0.0792 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.001 _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 Mg1 Mg 0.0000 0.32322(2) 0.7500 0.01498(13) Uani 1 2 d S . . Si1 Si 0.06882(3) 0.349246(13) 0.50197(3) 0.01469(9) Uani 1 1 d . . . N1 N 0.10465(8) 0.34985(4) 0.65862(9) 0.01430(19) Uani 1 1 d . . . C1 C 0.07956(10) 0.19941(5) 0.71957(12) 0.0225(3) Uani 1 1 d . . . H1 H 0.1360(12) 0.2212(6) 0.7016(14) 0.025(4) Uiso 1 1 d . . . Si2 Si 0.23115(2) 0.365141(13) 0.75792(3) 0.01414(9) Uani 1 1 d . . . N2 N 0.0000 0.22993(6) 0.7500 0.0192(3) Uani 1 2 d S . . C2 C 0.08274(12) 0.13899(6) 0.71917(14) 0.0275(3) Uani 1 1 d . . . H2 H 0.1400(13) 0.1203(7) 0.7007(14) 0.028(4) Uiso 1 1 d . . . C3 C 0.0000 0.10826(8) 0.7500 0.0287(4) Uani 1 2 d S . . H3 H 0.0000 0.0663(11) 0.7500 0.044(7) Uiso 1 2 d S . . C4 C -0.01699(11) 0.41416(6) 0.43143(11) 0.0216(2) Uani 1 1 d . . . H4C H -0.0366(15) 0.4126(8) 0.3416(17) 0.045(5) Uiso 1 1 d . . . H4B H 0.0194(15) 0.4491(8) 0.4580(17) 0.045(5) Uiso 1 1 d . . . H4A H -0.0840(16) 0.4149(8) 0.4497(17) 0.048(5) Uiso 1 1 d . . . C5 C -0.01375(11) 0.28219(6) 0.43896(12) 0.0236(3) Uani 1 1 d . . . H5C H 0.0306(15) 0.2467(8) 0.4596(17) 0.047(5) Uiso 1 1 d . . . H5B H -0.0382(14) 0.2847(8) 0.3554(18) 0.044(5) Uiso 1 1 d . . . H5A H -0.0762(15) 0.2768(8) 0.4661(17) 0.042(5) Uiso 1 1 d . . . C6 C 0.18841(11) 0.34731(6) 0.43354(12) 0.0214(3) Uani 1 1 d . . . H6C H 0.2355(15) 0.3812(8) 0.4538(16) 0.040(5) Uiso 1 1 d . . . H6B H 0.1600(14) 0.3479(7) 0.3442(17) 0.035(4) Uiso 1 1 d . . . H6A H 0.2313(14) 0.3123(8) 0.4562(16) 0.039(5) Uiso 1 1 d . . . C7 C 0.35021(10) 0.32890(6) 0.71952(12) 0.0231(3) Uani 1 1 d . . . H7C H 0.3682(15) 0.3471(7) 0.6576(18) 0.040(5) Uiso 1 1 d . . . H7B H 0.4155(15) 0.3294(7) 0.7903(16) 0.035(4) Uiso 1 1 d . . . H7A H 0.3300(15) 0.2883(8) 0.6975(17) 0.045(5) Uiso 1 1 d . . . C8 C 0.23051(11) 0.33436(6) 0.91194(11) 0.0219(3) Uani 1 1 d . . . H8C H 0.2993(16) 0.3407(7) 0.9719(18) 0.042(5) Uiso 1 1 d . . . H8B H 0.2190(13) 0.2930(7) 0.9065(14) 0.031(4) Uiso 1 1 d . . . H8A H 0.1767(15) 0.3523(7) 0.9460(16) 0.034(4) Uiso 1 1 d . . . C9 C 0.26496(9) 0.44647(5) 0.78121(10) 0.0178(2) Uani 1 1 d . . . C10 C 0.17108(12) 0.47791(6) 0.81653(13) 0.0258(3) Uani 1 1 d . . . H10C H 0.1015(14) 0.4724(7) 0.7522(15) 0.034(4) Uiso 1 1 d . . . H10B H 0.1894(14) 0.5197(8) 0.8294(16) 0.040(5) Uiso 1 1 d . . . H10A H 0.1619(14) 0.4628(7) 0.8915(16) 0.039(4) Uiso 1 1 d . . . C11 C 0.27637(12) 0.47410(6) 0.66244(12) 0.0246(3) Uani 1 1 d . . . H11C H 0.3397(13) 0.4570(7) 0.6385(14) 0.030(4) Uiso 1 1 d . . . H11B H 0.2895(12) 0.5174(7) 0.6732(14) 0.030(4) Uiso 1 1 d . . . H11A H 0.2096(13) 0.4683(7) 0.5974(15) 0.031(4) Uiso 1 1 d . . . C12 C 0.37357(12) 0.45606(7) 0.88270(14) 0.0322(3) Uani 1 1 d . . . H12C H 0.4358(15) 0.4366(8) 0.8640(15) 0.040(5) Uiso 1 1 d . . . H12B H 0.3911(14) 0.4974(8) 0.8937(16) 0.042(5) Uiso 1 1 d . . . H12A H 0.3731(14) 0.4412(8) 0.9590(18) 0.042(5) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0161(3) 0.0137(3) 0.0177(3) 0.000 0.0090(2) 0.000 Si1 0.01577(17) 0.01512(16) 0.01455(16) -0.00120(11) 0.00652(12) -0.00057(11) N1 0.0141(4) 0.0153(4) 0.0150(4) -0.0002(3) 0.0064(4) -0.0003(3) C1 0.0239(6) 0.0190(6) 0.0298(6) 0.0015(5) 0.0161(5) 0.0000(5) Si2 0.01240(16) 0.01551(16) 0.01529(16) 0.00213(11) 0.00519(11) 0.00111(11) N2 0.0220(7) 0.0165(6) 0.0224(7) 0.000 0.0115(5) 0.000 C2 0.0302(7) 0.0197(6) 0.0393(8) 0.0004(5) 0.0209(6) 0.0053(5) C3 0.0352(10) 0.0157(8) 0.0403(11) 0.000 0.0189(8) 0.000 C4 0.0224(6) 0.0231(6) 0.0197(6) 0.0031(5) 0.0065(5) 0.0038(5) C5 0.0264(6) 0.0230(6) 0.0228(6) -0.0065(5) 0.0094(5) -0.0054(5) C6 0.0218(6) 0.0266(6) 0.0187(6) -0.0014(5) 0.0104(5) 0.0001(5) C7 0.0170(6) 0.0280(7) 0.0260(6) 0.0051(5) 0.0088(5) 0.0071(5) C8 0.0235(6) 0.0245(6) 0.0184(6) 0.0045(5) 0.0071(5) 0.0011(5) C9 0.0170(5) 0.0182(5) 0.0175(5) 0.0003(4) 0.0037(4) -0.0027(4) C10 0.0316(7) 0.0188(6) 0.0307(7) -0.0023(5) 0.0148(6) 0.0006(5) C11 0.0301(7) 0.0208(6) 0.0248(6) 0.0019(5) 0.0107(5) -0.0056(5) C12 0.0277(7) 0.0310(7) 0.0302(7) 0.0008(6) -0.0041(6) -0.0086(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 Mg1 N1 1.9914(9) 2_556 ? Mg1 N1 1.9914(9) . ? Mg1 N2 2.1314(15) . ? Mg1 Si2 3.0407(4) . ? Mg1 Si2 3.0407(4) 2_556 ? Mg1 Si1 3.2314(3) . ? Mg1 Si1 3.2314(3) 2_556 ? Si1 N1 1.7071(10) . ? Si1 C4 1.8749(12) . ? Si1 C5 1.8750(13) . ? Si1 C6 1.8821(13) . ? N1 Si2 1.7049(10) . ? C1 N2 1.3443(14) . ? C1 C2 1.3810(17) . ? C1 H1 0.937(15) . ? Si2 C7 1.8700(13) . ? Si2 C8 1.8884(12) . ? Si2 C9 1.9079(12) . ? N2 C1 1.3443(14) 2_556 ? C2 C3 1.3818(16) . ? C2 H2 0.912(16) . ? C3 C2 1.3818(16) 2_556 ? C3 H3 0.96(3) . ? C4 H4C 0.981(19) . ? C4 H4B 0.927(19) . ? C4 H4A 0.925(19) . ? C5 H5C 0.975(19) . ? C5 H5B 0.912(19) . ? C5 H5A 0.931(19) . ? C6 H6C 0.963(18) . ? C6 H6B 0.976(18) . ? C6 H6A 0.958(18) . ? C7 H7C 0.900(19) . ? C7 H7B 0.973(18) . ? C7 H7A 0.975(19) . ? C8 H8C 0.95(2) . ? C8 H8B 0.955(16) . ? C8 H8A 0.963(18) . ? C9 C12 1.5324(17) . ? C9 C10 1.5313(17) . ? C9 C11 1.5334(17) . ? C10 H10C 0.976(17) . ? C10 H10B 0.984(18) . ? C10 H10A 0.956(18) . ? C11 H11C 0.993(16) . ? C11 H11B 1.004(16) . ? C11 H11A 0.957(16) . ? C12 H12C 0.976(18) . ? C12 H12B 0.970(18) . ? C12 H12A 0.933(19) . ? 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 N1 Mg1 N1 144.41(6) 2_556 . ? N1 Mg1 N2 107.79(3) 2_556 . ? N1 Mg1 N2 107.79(3) . . ? N1 Mg1 Si2 131.18(3) 2_556 . ? N1 Mg1 Si2 31.69(3) . . ? N2 Mg1 Si2 108.360(11) . . ? N1 Mg1 Si2 31.69(3) 2_556 2_556 ? N1 Mg1 Si2 131.18(3) . 2_556 ? N2 Mg1 Si2 108.360(11) . 2_556 ? Si2 Mg1 Si2 143.28(2) . 2_556 ? N1 Mg1 Si1 141.31(3) 2_556 . ? N1 Mg1 Si1 26.74(3) . . ? N2 Mg1 Si1 100.604(10) . . ? Si2 Mg1 Si1 58.352(8) . . ? Si2 Mg1 Si1 114.128(11) 2_556 . ? N1 Mg1 Si1 26.74(3) 2_556 2_556 ? N1 Mg1 Si1 141.31(3) . 2_556 ? N2 Mg1 Si1 100.604(10) . 2_556 ? Si2 Mg1 Si1 114.128(11) . 2_556 ? Si2 Mg1 Si1 58.352(8) 2_556 2_556 ? Si1 Mg1 Si1 158.79(2) . 2_556 ? N1 Si1 C4 112.83(5) . . ? N1 Si1 C5 110.95(5) . . ? C4 Si1 C5 107.10(6) . . ? N1 Si1 C6 115.25(5) . . ? C4 Si1 C6 105.86(6) . . ? C5 Si1 C6 104.17(6) . . ? N1 Si1 Mg1 31.66(3) . . ? C4 Si1 Mg1 104.67(4) . . ? C5 Si1 Mg1 85.72(4) . . ? C6 Si1 Mg1 143.26(4) . . ? Si2 N1 Si1 127.65(6) . . ? Si2 N1 Mg1 110.46(5) . . ? Si1 N1 Mg1 121.60(5) . . ? N2 C1 C2 122.95(12) . . ? N2 C1 H1 116.6(9) . . ? C2 C1 H1 120.4(9) . . ? N1 Si2 C7 114.49(5) . . ? N1 Si2 C8 106.68(5) . . ? C7 Si2 C8 105.49(6) . . ? N1 Si2 C9 114.88(5) . . ? C7 Si2 C9 107.56(6) . . ? C8 Si2 C9 107.10(6) . . ? N1 Si2 Mg1 37.85(3) . . ? C7 Si2 Mg1 132.68(5) . . ? C8 Si2 Mg1 69.70(4) . . ? C9 Si2 Mg1 118.99(4) . . ? C1 N2 C1 117.50(15) 2_556 . ? C1 N2 Mg1 121.25(7) 2_556 . ? C1 N2 Mg1 121.25(7) . . ? C1 C2 C3 118.84(13) . . ? C1 C2 H2 119.6(10) . . ? C3 C2 H2 121.6(10) . . ? C2 C3 C2 118.92(17) . 2_556 ? C2 C3 H3 120.54(9) . . ? C2 C3 H3 120.54(8) 2_556 . ? Si1 C4 H4C 111.0(11) . . ? Si1 C4 H4B 111.7(11) . . ? H4C C4 H4B 109.0(15) . . ? Si1 C4 H4A 111.7(12) . . ? H4C C4 H4A 105.1(15) . . ? H4B C4 H4A 108.0(16) . . ? Si1 C5 H5C 111.8(11) . . ? Si1 C5 H5B 109.4(11) . . ? H5C C5 H5B 107.6(15) . . ? Si1 C5 H5A 114.2(11) . . ? H5C C5 H5A 106.8(15) . . ? H5B C5 H5A 106.6(15) . . ? Si1 C6 H6C 113.1(11) . . ? Si1 C6 H6B 109.3(10) . . ? H6C C6 H6B 104.9(14) . . ? Si1 C6 H6A 111.4(10) . . ? H6C C6 H6A 110.2(15) . . ? H6B C6 H6A 107.6(14) . . ? Si2 C7 H7C 112.1(11) . . ? Si2 C7 H7B 110.3(10) . . ? H7C C7 H7B 107.4(15) . . ? Si2 C7 H7A 108.2(11) . . ? H7C C7 H7A 110.1(15) . . ? H7B C7 H7A 108.7(14) . . ? Si2 C8 H8C 111.4(11) . . ? Si2 C8 H8B 110.4(10) . . ? H8C C8 H8B 106.8(14) . . ? Si2 C8 H8A 113.8(10) . . ? H8C C8 H8A 104.5(14) . . ? H8B C8 H8A 109.6(13) . . ? C12 C9 C10 109.00(11) . . ? C12 C9 C11 108.42(11) . . ? C10 C9 C11 108.11(10) . . ? C12 C9 Si2 111.07(9) . . ? C10 C9 Si2 109.56(8) . . ? C11 C9 Si2 110.61(8) . . ? C9 C10 H10C 109.8(9) . . ? C9 C10 H10B 109.2(10) . . ? H10C C10 H10B 111.0(13) . . ? C9 C10 H10A 111.3(10) . . ? H10C C10 H10A 108.1(14) . . ? H10B C10 H10A 107.4(14) . . ? C9 C11 H11C 111.3(9) . . ? C9 C11 H11B 110.6(9) . . ? H11C C11 H11B 107.7(12) . . ? C9 C11 H11A 109.9(9) . . ? H11C C11 H11A 109.3(13) . . ? H11B C11 H11A 108.0(13) . . ? C9 C12 H12C 111.7(10) . . ? C9 C12 H12B 110.9(10) . . ? H12C C12 H12B 107.8(14) . . ? C9 C12 H12A 114.0(11) . . ? H12C C12 H12A 104.7(14) . . ? H12B C12 H12A 107.3(15) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.444 _refine_diff_density_min -0.139 _refine_diff_density_rms 0.050 #===END data_Compound_10 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H58 Mg N2 O Si2' _chemical_formula_weight 543.27 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' 'Mg' 'Mg' 0.0486 0.0363 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.4854(9) _cell_length_b 16.9421(13) _cell_length_c 16.8527(13) _cell_angle_alpha 90.00 _cell_angle_beta 102.533(2) _cell_angle_gamma 90.00 _cell_volume 3201.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5023 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 27.50 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.127 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 0.155 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.821 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 19761 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 27.52 _reflns_number_total 7242 _reflns_number_gt 5946 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0563P)^2^+0.7978P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7242 _refine_ls_number_parameters 557 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.1068 _refine_ls_wR_factor_gt 0.1005 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _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 Mg1 Mg 0.19074(4) 0.27409(3) 0.54110(3) 0.01720(13) Uani 1 1 d . . . Si1 Si 0.23097(4) 0.36869(2) 0.38533(3) 0.01838(11) Uani 1 1 d . . . Si2 Si 0.13969(4) 0.13749(2) 0.65769(3) 0.01740(11) Uani 1 1 d . . . N1 N 0.24188(11) 0.28137(7) 0.43667(8) 0.0170(3) Uani 1 1 d . . . N2 N 0.08165(11) 0.21025(7) 0.59110(8) 0.0166(3) Uani 1 1 d . . . C1 C 0.15531(18) 0.36497(11) 0.27429(11) 0.0277(4) Uani 1 1 d . . . C2 C 0.13633(16) 0.43806(10) 0.43171(12) 0.0262(4) Uani 1 1 d . . . C3 C 0.37594(16) 0.42276(10) 0.39161(11) 0.0249(4) Uani 1 1 d . . . C4 C 0.27147(13) 0.20583(8) 0.40163(9) 0.0155(3) Uani 1 1 d . . . C5 C 0.16176(14) 0.17090(9) 0.34260(10) 0.0193(3) Uani 1 1 d . . . C6 C 0.31114(15) 0.14550(9) 0.47034(10) 0.0194(3) Uani 1 1 d . . . C7 C 0.37388(14) 0.21305(9) 0.35637(10) 0.0183(3) Uani 1 1 d . . . C8 C 0.19062(14) 0.09079(9) 0.30886(10) 0.0209(3) Uani 1 1 d . . . C9 C 0.33955(15) 0.06458(9) 0.43760(10) 0.0212(3) Uani 1 1 d . . . C10 C 0.40266(14) 0.13260(9) 0.32267(10) 0.0211(3) Uani 1 1 d . . . C11 C 0.22823(15) 0.03287(9) 0.37928(10) 0.0222(3) Uani 1 1 d . . . C12 C 0.29174(15) 0.10148(10) 0.26388(10) 0.0226(3) Uani 1 1 d . . . C13 C 0.44066(14) 0.07365(10) 0.39240(10) 0.0227(3) Uani 1 1 d . . . C14 C 0.13982(17) 0.03454(10) 0.61538(12) 0.0252(4) Uani 1 1 d . . . C15 C 0.30120(15) 0.16312(11) 0.69761(11) 0.0235(3) Uani 1 1 d . . . C16 C 0.07122(16) 0.12511(12) 0.74865(11) 0.0261(4) Uani 1 1 d . . . C17 C -0.04595(13) 0.22111(8) 0.55444(9) 0.0158(3) Uani 1 1 d . . . C18 C -0.05886(14) 0.28687(10) 0.49051(11) 0.0243(4) Uani 1 1 d . . . C19 C -0.11892(14) 0.24655(11) 0.61680(10) 0.0238(4) Uani 1 1 d . . . C20 C -0.10416(14) 0.14641(9) 0.51142(11) 0.0213(3) Uani 1 1 d . . . C21 C -0.18960(15) 0.30222(11) 0.44885(12) 0.0301(4) Uani 1 1 d . . . C22 C -0.25032(14) 0.26102(10) 0.57561(10) 0.0238(4) Uani 1 1 d . . . C23 C -0.23533(14) 0.16087(10) 0.47020(11) 0.0240(4) Uani 1 1 d . . . C24 C -0.25915(15) 0.32670(10) 0.51267(12) 0.0300(4) Uani 1 1 d . . . C25 C -0.24244(16) 0.22640(12) 0.40712(11) 0.0309(4) Uani 1 1 d . . . C26 C -0.30447(14) 0.18577(10) 0.53404(11) 0.0237(4) Uani 1 1 d . . . O1 O 0.26615(9) 0.35500(6) 0.62744(7) 0.0212(2) Uani 1 1 d . . . C27 C 0.20516(16) 0.37507(10) 0.69180(11) 0.0243(4) Uani 1 1 d . . . C28 C 0.13896(18) 0.45169(11) 0.67651(13) 0.0321(4) Uani 1 1 d . . . C29 C 0.37271(15) 0.40185(11) 0.62843(13) 0.0295(4) Uani 1 1 d . . . C30 C 0.47047(15) 0.34968(11) 0.61211(13) 0.0285(4) Uani 1 1 d . . . H1A H 0.1426(19) 0.4160(14) 0.2528(13) 0.045(6) Uiso 1 1 d . . . H1B H 0.2013(19) 0.3364(13) 0.2429(13) 0.046(6) Uiso 1 1 d . . . H1C H 0.0772(18) 0.3389(12) 0.2669(12) 0.032(5) Uiso 1 1 d . . . H2A H 0.1407(17) 0.4912(12) 0.4091(12) 0.033(5) Uiso 1 1 d . . . H2B H 0.1646(17) 0.4424(12) 0.4900(13) 0.035(5) Uiso 1 1 d . . . H2C H 0.0538(19) 0.4223(12) 0.4189(13) 0.040(6) Uiso 1 1 d . . . H3A H 0.4126(18) 0.4400(12) 0.4485(14) 0.044(6) Uiso 1 1 d . . . H3B H 0.3621(18) 0.4678(13) 0.3586(13) 0.042(6) Uiso 1 1 d . . . H3C H 0.4369(19) 0.3907(13) 0.3743(13) 0.041(6) Uiso 1 1 d . . . H5A H 0.0975(17) 0.1647(11) 0.3741(11) 0.026(5) Uiso 1 1 d . . . H5B H 0.1365(15) 0.2070(10) 0.2973(11) 0.020(4) Uiso 1 1 d . . . H6A H 0.3792(16) 0.1661(10) 0.5068(11) 0.021(4) Uiso 1 1 d . . . H6B H 0.2450(15) 0.1396(10) 0.4991(10) 0.019(4) Uiso 1 1 d . . . H7A H 0.3513(15) 0.2505(11) 0.3090(11) 0.023(4) Uiso 1 1 d . . . H7B H 0.4435(15) 0.2355(10) 0.3928(11) 0.020(4) Uiso 1 1 d . . . H8 H 0.1198(15) 0.0695(10) 0.2691(10) 0.019(4) Uiso 1 1 d . . . H9 H 0.3615(15) 0.0301(11) 0.4818(11) 0.024(5) Uiso 1 1 d . . . H10 H 0.4671(16) 0.1409(10) 0.2946(11) 0.018(4) Uiso 1 1 d . . . H11A H 0.1620(16) 0.0245(10) 0.4088(11) 0.022(4) Uiso 1 1 d . . . H11B H 0.2501(16) -0.0180(11) 0.3607(11) 0.025(5) Uiso 1 1 d . . . H12A H 0.2655(16) 0.1383(11) 0.2185(12) 0.026(5) Uiso 1 1 d . . . H12B H 0.3079(15) 0.0518(11) 0.2425(11) 0.023(4) Uiso 1 1 d . . . H13A H 0.4578(16) 0.0225(11) 0.3711(11) 0.029(5) Uiso 1 1 d . . . H13B H 0.5140(16) 0.0930(11) 0.4311(11) 0.026(5) Uiso 1 1 d . . . H14A H 0.177(2) 0.0326(15) 0.5700(16) 0.063(8) Uiso 1 1 d . . . H14B H 0.065(2) 0.0118(15) 0.6019(15) 0.061(7) Uiso 1 1 d . . . H14C H 0.1844(19) 0.0006(13) 0.6553(14) 0.043(6) Uiso 1 1 d . . . H15A H 0.346(2) 0.1689(14) 0.6564(15) 0.052(7) Uiso 1 1 d . . . H15B H 0.3404(18) 0.1236(13) 0.7339(13) 0.039(6) Uiso 1 1 d . . . H15C H 0.3105(18) 0.2110(13) 0.7261(12) 0.036(6) Uiso 1 1 d . . . H16A H 0.1234(18) 0.0902(12) 0.7878(13) 0.039(6) Uiso 1 1 d . . . H16B H -0.0060(18) 0.0976(12) 0.7356(12) 0.038(5) Uiso 1 1 d . . . H16C H 0.0612(18) 0.1751(13) 0.7735(12) 0.038(5) Uiso 1 1 d . . . H18A H -0.0162(15) 0.2728(10) 0.4492(11) 0.020(4) Uiso 1 1 d . . . H18B H -0.0216(17) 0.3357(12) 0.5178(12) 0.033(5) Uiso 1 1 d . . . H19A H -0.1143(17) 0.2051(11) 0.6588(12) 0.031(5) Uiso 1 1 d . . . H19B H -0.0834(17) 0.2949(12) 0.6441(12) 0.033(5) Uiso 1 1 d . . . H20A H -0.0570(17) 0.1300(11) 0.4706(12) 0.031(5) Uiso 1 1 d . . . H20B H -0.0995(14) 0.1053(10) 0.5512(10) 0.015(4) Uiso 1 1 d . . . H21 H -0.1925(18) 0.3412(12) 0.4093(13) 0.036(5) Uiso 1 1 d . . . H22 H -0.2939(17) 0.2777(11) 0.6158(12) 0.032(5) Uiso 1 1 d . . . H23 H -0.2694(17) 0.1127(12) 0.4456(12) 0.034(5) Uiso 1 1 d . . . H24A H -0.3422(18) 0.3360(11) 0.4843(12) 0.032(5) Uiso 1 1 d . . . H24B H -0.2245(19) 0.3758(13) 0.5407(13) 0.043(6) Uiso 1 1 d . . . H25A H -0.3243(18) 0.2345(11) 0.3767(12) 0.035(5) Uiso 1 1 d . . . H25B H -0.1952(19) 0.2107(12) 0.3664(13) 0.043(6) Uiso 1 1 d . . . H26A H -0.3868(16) 0.1955(10) 0.5092(11) 0.023(4) Uiso 1 1 d . . . H26B H -0.3028(16) 0.1436(11) 0.5730(12) 0.026(5) Uiso 1 1 d . . . H27A H 0.2676(16) 0.3768(10) 0.7432(12) 0.025(5) Uiso 1 1 d . . . H27B H 0.1494(17) 0.3299(11) 0.6944(11) 0.028(5) Uiso 1 1 d . . . H28A H 0.078(2) 0.4488(14) 0.6265(15) 0.053(7) Uiso 1 1 d . . . H28B H 0.101(2) 0.4622(13) 0.7215(14) 0.047(6) Uiso 1 1 d . . . H28C H 0.1942(18) 0.4966(12) 0.6730(12) 0.035(5) Uiso 1 1 d . . . H29A H 0.3510(18) 0.4429(12) 0.5902(13) 0.037(6) Uiso 1 1 d . . . H29B H 0.3963(18) 0.4284(12) 0.6835(13) 0.039(6) Uiso 1 1 d . . . H30A H 0.4487(16) 0.3254(11) 0.5619(12) 0.027(5) Uiso 1 1 d . . . H30B H 0.4910(17) 0.3097(12) 0.6541(12) 0.030(5) Uiso 1 1 d . . . H30C H 0.5404(17) 0.3822(11) 0.6123(11) 0.029(5) Uiso 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0174(3) 0.0172(3) 0.0174(3) -0.0008(2) 0.0048(2) -0.0011(2) Si1 0.0200(2) 0.0152(2) 0.0201(2) 0.00247(16) 0.00496(17) -0.00020(16) Si2 0.0173(2) 0.0188(2) 0.0161(2) 0.00092(16) 0.00345(16) 0.00018(16) N1 0.0199(6) 0.0145(6) 0.0174(6) 0.0005(5) 0.0059(5) 0.0005(5) N2 0.0145(6) 0.0185(6) 0.0166(6) -0.0005(5) 0.0032(5) -0.0003(5) C1 0.0351(10) 0.0206(8) 0.0248(9) 0.0056(7) 0.0009(8) 0.0001(8) C2 0.0268(9) 0.0199(8) 0.0335(10) 0.0047(7) 0.0102(8) 0.0039(7) C3 0.0276(9) 0.0208(8) 0.0278(9) 0.0028(7) 0.0095(8) -0.0035(7) C4 0.0165(7) 0.0151(7) 0.0150(7) 0.0001(6) 0.0037(6) 0.0003(6) C5 0.0174(7) 0.0181(7) 0.0211(8) 0.0013(6) 0.0012(6) -0.0006(6) C6 0.0230(8) 0.0181(7) 0.0167(8) 0.0000(6) 0.0038(7) 0.0021(6) C7 0.0181(7) 0.0181(7) 0.0193(8) -0.0002(6) 0.0055(6) -0.0013(6) C8 0.0214(8) 0.0183(7) 0.0207(8) -0.0012(6) -0.0007(7) -0.0027(6) C9 0.0285(8) 0.0164(7) 0.0181(8) 0.0031(6) 0.0037(7) 0.0047(6) C10 0.0211(8) 0.0208(8) 0.0230(8) -0.0018(6) 0.0085(7) 0.0008(6) C11 0.0277(8) 0.0152(7) 0.0244(9) 0.0007(6) 0.0072(7) -0.0019(6) C12 0.0314(9) 0.0187(8) 0.0173(8) -0.0010(6) 0.0046(7) 0.0001(7) C13 0.0212(8) 0.0208(8) 0.0247(9) -0.0031(7) 0.0017(7) 0.0053(6) C14 0.0283(9) 0.0195(8) 0.0268(9) 0.0023(7) 0.0041(8) 0.0021(7) C15 0.0203(8) 0.0270(9) 0.0215(8) 0.0033(7) 0.0010(7) 0.0015(7) C16 0.0270(9) 0.0323(9) 0.0196(8) 0.0042(7) 0.0063(7) -0.0003(8) C17 0.0151(7) 0.0171(7) 0.0151(7) -0.0009(6) 0.0034(6) 0.0000(6) C18 0.0180(8) 0.0249(8) 0.0292(9) 0.0086(7) 0.0033(7) -0.0008(7) C19 0.0187(8) 0.0320(9) 0.0197(8) -0.0076(7) 0.0023(6) 0.0029(7) C20 0.0182(8) 0.0185(8) 0.0267(9) -0.0041(7) 0.0038(7) -0.0007(6) C21 0.0208(8) 0.0332(9) 0.0344(10) 0.0171(8) 0.0018(7) 0.0023(7) C22 0.0171(7) 0.0307(9) 0.0237(9) -0.0077(7) 0.0049(7) 0.0027(7) C23 0.0175(8) 0.0241(8) 0.0289(9) -0.0114(7) 0.0017(7) -0.0030(6) C24 0.0196(8) 0.0207(8) 0.0467(11) -0.0035(8) 0.0009(8) 0.0029(7) C25 0.0203(8) 0.0513(12) 0.0189(9) -0.0016(8) -0.0002(7) 0.0042(8) C26 0.0167(8) 0.0257(8) 0.0282(9) 0.0027(7) 0.0034(7) -0.0003(7) O1 0.0185(5) 0.0212(6) 0.0244(6) -0.0059(5) 0.0060(5) -0.0030(4) C27 0.0289(9) 0.0249(8) 0.0201(8) -0.0057(7) 0.0079(7) -0.0021(7) C28 0.0296(9) 0.0294(9) 0.0386(11) -0.0083(8) 0.0104(9) 0.0024(8) C29 0.0199(8) 0.0264(9) 0.0421(11) -0.0074(8) 0.0061(8) -0.0056(7) C30 0.0189(8) 0.0328(9) 0.0330(10) -0.0059(8) 0.0036(7) -0.0013(7) _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 Mg1 N1 1.9763(14) . ? Mg1 N2 1.9768(14) . ? Mg1 O1 2.0494(12) . ? Mg1 C18 2.8162(17) . ? Mg1 Si2 3.1719(7) . ? Mg1 Si1 3.1937(7) . ? Si1 N1 1.7047(13) . ? Si1 C2 1.8822(18) . ? Si1 C3 1.8832(18) . ? Si1 C1 1.8855(19) . ? Si2 N2 1.7026(13) . ? Si2 C16 1.8803(18) . ? Si2 C15 1.8817(17) . ? Si2 C14 1.8843(18) . ? N1 C4 1.4795(18) . ? N2 C17 1.4732(18) . ? C1 H1A 0.94(2) . ? C1 H1B 0.96(2) . ? C1 H1C 0.98(2) . ? C2 H2A 0.98(2) . ? C2 H2B 0.97(2) . ? C2 H2C 0.96(2) . ? C3 H3A 1.00(2) . ? C3 H3B 0.94(2) . ? C3 H3C 0.98(2) . ? C4 C6 1.538(2) . ? C4 C7 1.539(2) . ? C4 C5 1.544(2) . ? C5 C8 1.535(2) . ? C5 H5A 1.004(19) . ? C5 H5B 0.972(18) . ? C6 C9 1.539(2) . ? C6 H6A 0.950(18) . ? C6 H6B 0.991(17) . ? C7 C10 1.540(2) . ? C7 H7A 1.009(18) . ? C7 H7B 0.973(18) . ? C8 C11 1.528(2) . ? C8 C12 1.529(2) . ? C8 H8 1.003(17) . ? C9 C13 1.528(2) . ? C9 C11 1.531(2) . ? C9 H9 0.936(19) . ? C10 C12 1.528(2) . ? C10 C13 1.532(2) . ? C10 H10 0.971(18) . ? C11 H11A 1.006(18) . ? C11 H11B 0.968(18) . ? C12 H12A 0.982(19) . ? C12 H12B 0.949(18) . ? C13 H13A 0.974(19) . ? C13 H13B 1.002(19) . ? C14 H14A 0.95(3) . ? C14 H14B 0.93(3) . ? C14 H14C 0.95(2) . ? C15 H15A 0.95(2) . ? C15 H15B 0.95(2) . ? C15 H15C 0.94(2) . ? C16 H16A 0.99(2) . ? C16 H16B 0.98(2) . ? C16 H16C 0.96(2) . ? C17 C18 1.535(2) . ? C17 C20 1.537(2) . ? C17 C19 1.541(2) . ? C18 C21 1.536(2) . ? C18 H18A 0.964(18) . ? C18 H18B 1.00(2) . ? C19 C22 1.538(2) . ? C19 H19A 0.99(2) . ? C19 H19B 0.98(2) . ? C20 C23 1.536(2) . ? C20 H20A 1.00(2) . ? C20 H20B 0.961(17) . ? C21 C25 1.526(3) . ? C21 C24 1.530(3) . ? C21 H21 0.93(2) . ? C22 C26 1.521(2) . ? C22 C24 1.525(3) . ? C22 H22 0.97(2) . ? C23 C25 1.527(3) . ? C23 C26 1.529(2) . ? C23 H23 0.96(2) . ? C24 H24A 0.98(2) . ? C24 H24B 1.00(2) . ? C25 H25A 0.98(2) . ? C25 H25B 1.00(2) . ? C26 H26A 0.962(18) . ? C26 H26B 0.968(19) . ? O1 C27 1.4533(19) . ? O1 C29 1.456(2) . ? C27 C28 1.498(2) . ? C27 H27A 0.999(19) . ? C27 H27B 1.006(19) . ? C28 H28A 0.97(2) . ? C28 H28B 0.97(2) . ? C28 H28C 1.00(2) . ? C29 C30 1.501(2) . ? C29 H29A 0.94(2) . ? C29 H29B 1.01(2) . ? C30 H30A 0.93(2) . ? C30 H30B 0.97(2) . ? C30 H30C 0.973(19) . ? 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 N1 Mg1 N2 138.77(6) . . ? N1 Mg1 O1 115.41(5) . . ? N2 Mg1 O1 105.82(5) . . ? N1 Mg1 C18 101.85(6) . . ? N2 Mg1 C18 58.23(5) . . ? O1 Mg1 C18 114.15(5) . . ? N1 Mg1 Si2 136.70(4) . . ? N2 Mg1 Si2 28.03(4) . . ? O1 Mg1 Si2 98.90(4) . . ? C18 Mg1 Si2 86.03(4) . . ? N1 Mg1 Si1 27.48(4) . . ? N2 Mg1 Si1 147.47(4) . . ? O1 Mg1 Si1 97.69(4) . . ? C18 Mg1 Si1 91.83(4) . . ? Si2 Mg1 Si1 162.65(2) . . ? N1 Si1 C2 108.46(7) . . ? N1 Si1 C3 115.27(7) . . ? C2 Si1 C3 104.84(8) . . ? N1 Si1 C1 116.24(7) . . ? C2 Si1 C1 104.46(9) . . ? C3 Si1 C1 106.47(9) . . ? N1 Si1 Mg1 32.34(4) . . ? C2 Si1 Mg1 76.84(6) . . ? C3 Si1 Mg1 118.80(6) . . ? C1 Si1 Mg1 132.94(6) . . ? N2 Si2 C16 116.42(7) . . ? N2 Si2 C15 106.45(7) . . ? C16 Si2 C15 106.77(8) . . ? N2 Si2 C14 116.94(7) . . ? C16 Si2 C14 103.89(9) . . ? C15 Si2 C14 105.50(8) . . ? N2 Si2 Mg1 33.06(4) . . ? C16 Si2 Mg1 138.82(6) . . ? C15 Si2 Mg1 75.68(6) . . ? C14 Si2 Mg1 115.18(6) . . ? C4 N1 Si1 123.09(10) . . ? C4 N1 Mg1 116.10(9) . . ? Si1 N1 Mg1 120.19(7) . . ? C17 N2 Si2 125.34(10) . . ? C17 N2 Mg1 114.69(9) . . ? Si2 N2 Mg1 118.91(7) . . ? Si1 C1 H1A 110.6(13) . . ? Si1 C1 H1B 112.0(13) . . ? H1A C1 H1B 108.2(18) . . ? Si1 C1 H1C 110.6(11) . . ? H1A C1 H1C 107.7(17) . . ? H1B C1 H1C 107.6(17) . . ? Si1 C2 H2A 109.2(11) . . ? Si1 C2 H2B 111.8(12) . . ? H2A C2 H2B 106.9(16) . . ? Si1 C2 H2C 111.3(12) . . ? H2A C2 H2C 107.3(17) . . ? H2B C2 H2C 110.2(17) . . ? Si1 C3 H3A 112.2(12) . . ? Si1 C3 H3B 109.2(13) . . ? H3A C3 H3B 108.2(17) . . ? Si1 C3 H3C 113.2(12) . . ? H3A C3 H3C 105.5(17) . . ? H3B C3 H3C 108.3(18) . . ? N1 C4 C6 109.31(12) . . ? N1 C4 C7 113.30(12) . . ? C6 C4 C7 107.01(12) . . ? N1 C4 C5 111.27(12) . . ? C6 C4 C5 107.30(12) . . ? C7 C4 C5 108.40(12) . . ? C8 C5 C4 111.47(12) . . ? C8 C5 H5A 110.2(11) . . ? C4 C5 H5A 106.9(10) . . ? C8 C5 H5B 108.5(10) . . ? C4 C5 H5B 109.1(10) . . ? H5A C5 H5B 110.6(15) . . ? C4 C6 C9 111.93(13) . . ? C4 C6 H6A 108.1(11) . . ? C9 C6 H6A 110.6(11) . . ? C4 C6 H6B 107.6(10) . . ? C9 C6 H6B 109.3(10) . . ? H6A C6 H6B 109.3(14) . . ? C4 C7 C10 111.15(12) . . ? C4 C7 H7A 110.5(10) . . ? C10 C7 H7A 107.7(10) . . ? C4 C7 H7B 109.3(10) . . ? C10 C7 H7B 111.4(10) . . ? H7A C7 H7B 106.8(14) . . ? C11 C8 C12 110.11(13) . . ? C11 C8 C5 109.12(13) . . ? C12 C8 C5 109.10(13) . . ? C11 C8 H8 109.8(10) . . ? C12 C8 H8 107.8(10) . . ? C5 C8 H8 110.9(10) . . ? C13 C9 C11 109.53(13) . . ? C13 C9 C6 109.41(13) . . ? C11 C9 C6 109.28(13) . . ? C13 C9 H9 110.9(11) . . ? C11 C9 H9 109.5(11) . . ? C6 C9 H9 108.2(11) . . ? C12 C10 C13 109.34(13) . . ? C12 C10 C7 109.22(13) . . ? C13 C10 C7 110.03(13) . . ? C12 C10 H10 110.5(10) . . ? C13 C10 H10 110.4(10) . . ? C7 C10 H10 107.4(10) . . ? C8 C11 C9 109.21(13) . . ? C8 C11 H11A 111.0(10) . . ? C9 C11 H11A 110.3(10) . . ? C8 C11 H11B 111.7(11) . . ? C9 C11 H11B 106.3(11) . . ? H11A C11 H11B 108.2(14) . . ? C10 C12 C8 109.59(13) . . ? C10 C12 H12A 110.9(11) . . ? C8 C12 H12A 108.9(11) . . ? C10 C12 H12B 110.3(11) . . ? C8 C12 H12B 108.4(11) . . ? H12A C12 H12B 108.7(15) . . ? C9 C13 C10 109.09(13) . . ? C9 C13 H13A 109.3(11) . . ? C10 C13 H13A 110.1(11) . . ? C9 C13 H13B 109.3(10) . . ? C10 C13 H13B 110.2(10) . . ? H13A C13 H13B 108.8(15) . . ? Si2 C14 H14A 111.9(15) . . ? Si2 C14 H14B 113.5(15) . . ? H14A C14 H14B 110(2) . . ? Si2 C14 H14C 109.8(13) . . ? H14A C14 H14C 106.4(19) . . ? H14B C14 H14C 104.7(19) . . ? Si2 C15 H15A 114.1(14) . . ? Si2 C15 H15B 111.1(12) . . ? H15A C15 H15B 106.6(18) . . ? Si2 C15 H15C 112.1(12) . . ? H15A C15 H15C 105.4(18) . . ? H15B C15 H15C 107.1(17) . . ? Si2 C16 H16A 108.1(12) . . ? Si2 C16 H16B 112.8(12) . . ? H16A C16 H16B 104.6(17) . . ? Si2 C16 H16C 111.6(12) . . ? H16A C16 H16C 110.4(17) . . ? H16B C16 H16C 109.1(17) . . ? N2 C17 C18 108.71(12) . . ? N2 C17 C20 112.72(12) . . ? C18 C17 C20 107.50(13) . . ? N2 C17 C19 112.81(12) . . ? C18 C17 C19 106.97(13) . . ? C20 C17 C19 107.85(13) . . ? C17 C18 C21 112.32(13) . . ? C17 C18 Mg1 78.15(8) . . ? C21 C18 Mg1 169.01(12) . . ? C17 C18 H18A 110.0(10) . . ? C21 C18 H18A 108.1(10) . . ? Mg1 C18 H18A 63.7(10) . . ? C17 C18 H18B 108.2(11) . . ? C21 C18 H18B 110.4(11) . . ? Mg1 C18 H18B 67.5(11) . . ? H18A C18 H18B 107.7(15) . . ? C22 C19 C17 111.25(13) . . ? C22 C19 H19A 109.3(11) . . ? C17 C19 H19A 109.6(11) . . ? C22 C19 H19B 110.2(11) . . ? C17 C19 H19B 108.7(11) . . ? H19A C19 H19B 107.7(15) . . ? C23 C20 C17 111.44(13) . . ? C23 C20 H20A 110.9(11) . . ? C17 C20 H20A 107.9(11) . . ? C23 C20 H20B 109.4(10) . . ? C17 C20 H20B 108.4(10) . . ? H20A C20 H20B 108.7(14) . . ? C25 C21 C24 109.64(14) . . ? C25 C21 C18 108.65(15) . . ? C24 C21 C18 109.43(15) . . ? C25 C21 H21 108.5(12) . . ? C24 C21 H21 111.5(12) . . ? C18 C21 H21 109.0(12) . . ? C26 C22 C24 109.40(14) . . ? C26 C22 C19 109.71(14) . . ? C24 C22 C19 109.93(14) . . ? C26 C22 H22 110.2(11) . . ? C24 C22 H22 107.9(11) . . ? C19 C22 H22 109.7(11) . . ? C25 C23 C26 109.38(14) . . ? C25 C23 C20 109.27(14) . . ? C26 C23 C20 109.52(14) . . ? C25 C23 H23 111.2(12) . . ? C26 C23 H23 108.3(12) . . ? C20 C23 H23 109.2(12) . . ? C22 C24 C21 108.97(14) . . ? C22 C24 H24A 111.5(11) . . ? C21 C24 H24A 107.6(11) . . ? C22 C24 H24B 108.6(12) . . ? C21 C24 H24B 110.1(12) . . ? H24A C24 H24B 110.0(17) . . ? C21 C25 C23 109.60(14) . . ? C21 C25 H25A 111.4(11) . . ? C23 C25 H25A 111.5(12) . . ? C21 C25 H25B 108.7(12) . . ? C23 C25 H25B 109.2(12) . . ? H25A C25 H25B 106.4(17) . . ? C22 C26 C23 109.42(13) . . ? C22 C26 H26A 108.8(11) . . ? C23 C26 H26A 110.7(11) . . ? C22 C26 H26B 111.1(11) . . ? C23 C26 H26B 109.7(11) . . ? H26A C26 H26B 107.1(15) . . ? C27 O1 C29 113.83(13) . . ? C27 O1 Mg1 119.24(9) . . ? C29 O1 Mg1 126.69(10) . . ? O1 C27 C28 112.54(15) . . ? O1 C27 H27A 106.5(10) . . ? C28 C27 H27A 111.4(10) . . ? O1 C27 H27B 105.6(11) . . ? C28 C27 H27B 111.3(11) . . ? H27A C27 H27B 109.2(15) . . ? C27 C28 H28A 110.4(14) . . ? C27 C28 H28B 108.8(13) . . ? H28A C28 H28B 109.0(18) . . ? C27 C28 H28C 111.4(11) . . ? H28A C28 H28C 109.5(18) . . ? H28B C28 H28C 107.7(17) . . ? O1 C29 C30 109.72(14) . . ? O1 C29 H29A 107.3(12) . . ? C30 C29 H29A 113.9(12) . . ? O1 C29 H29B 108.0(12) . . ? C30 C29 H29B 111.6(11) . . ? H29A C29 H29B 106.0(16) . . ? C29 C30 H30A 111.5(11) . . ? C29 C30 H30B 110.5(11) . . ? H30A C30 H30B 109.4(16) . . ? C29 C30 H30C 108.4(11) . . ? H30A C30 H30C 108.3(16) . . ? H30B C30 H30C 108.8(16) . . ? 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 N2 Mg1 Si1 N1 -90.94(11) . . . . ? O1 Mg1 Si1 N1 132.76(9) . . . . ? C18 Mg1 Si1 N1 -112.57(9) . . . . ? Si2 Mg1 Si1 N1 -30.04(10) . . . . ? N1 Mg1 Si1 C2 167.68(10) . . . . ? N2 Mg1 Si1 C2 76.75(10) . . . . ? O1 Mg1 Si1 C2 -59.56(7) . . . . ? C18 Mg1 Si1 C2 55.11(7) . . . . ? Si2 Mg1 Si1 C2 137.64(9) . . . . ? N1 Mg1 Si1 C3 -92.43(10) . . . . ? N2 Mg1 Si1 C3 176.63(10) . . . . ? O1 Mg1 Si1 C3 40.33(8) . . . . ? C18 Mg1 Si1 C3 155.00(8) . . . . ? Si2 Mg1 Si1 C3 -122.48(9) . . . . ? N1 Mg1 Si1 C1 70.05(12) . . . . ? N2 Mg1 Si1 C1 -20.88(12) . . . . ? O1 Mg1 Si1 C1 -157.19(9) . . . . ? C18 Mg1 Si1 C1 -42.52(10) . . . . ? Si2 Mg1 Si1 C1 40.01(12) . . . . ? N1 Mg1 Si2 N2 -109.88(10) . . . . ? O1 Mg1 Si2 N2 107.05(9) . . . . ? C18 Mg1 Si2 N2 -6.80(9) . . . . ? Si1 Mg1 Si2 N2 -90.20(10) . . . . ? N1 Mg1 Si2 C16 -168.73(10) . . . . ? N2 Mg1 Si2 C16 -58.85(12) . . . . ? O1 Mg1 Si2 C16 48.20(10) . . . . ? C18 Mg1 Si2 C16 -65.65(10) . . . . ? Si1 Mg1 Si2 C16 -149.05(10) . . . . ? N1 Mg1 Si2 C15 92.03(9) . . . . ? N2 Mg1 Si2 C15 -158.09(10) . . . . ? O1 Mg1 Si2 C15 -51.04(7) . . . . ? C18 Mg1 Si2 C15 -164.88(7) . . . . ? Si1 Mg1 Si2 C15 111.71(9) . . . . ? N1 Mg1 Si2 C14 -8.62(9) . . . . ? N2 Mg1 Si2 C14 101.27(10) . . . . ? O1 Mg1 Si2 C14 -151.68(7) . . . . ? C18 Mg1 Si2 C14 94.47(8) . . . . ? Si1 Mg1 Si2 C14 11.07(10) . . . . ? C2 Si1 N1 C4 157.92(12) . . . . ? C3 Si1 N1 C4 -84.94(13) . . . . ? C1 Si1 N1 C4 40.66(14) . . . . ? Mg1 Si1 N1 C4 170.57(17) . . . . ? C2 Si1 N1 Mg1 -12.65(10) . . . . ? C3 Si1 N1 Mg1 104.49(9) . . . . ? C1 Si1 N1 Mg1 -129.90(9) . . . . ? N2 Mg1 N1 C4 -45.87(14) . . . . ? O1 Mg1 N1 C4 135.13(10) . . . . ? C18 Mg1 N1 C4 -100.64(10) . . . . ? Si2 Mg1 N1 C4 -3.78(13) . . . . ? Si1 Mg1 N1 C4 -171.20(16) . . . . ? N2 Mg1 N1 Si1 125.33(9) . . . . ? O1 Mg1 N1 Si1 -53.66(9) . . . . ? C18 Mg1 N1 Si1 70.57(8) . . . . ? Si2 Mg1 N1 Si1 167.43(4) . . . . ? C16 Si2 N2 C17 -51.43(14) . . . . ? C15 Si2 N2 C17 -170.28(12) . . . . ? C14 Si2 N2 C17 72.16(14) . . . . ? Mg1 Si2 N2 C17 167.56(17) . . . . ? C16 Si2 N2 Mg1 141.01(9) . . . . ? C15 Si2 N2 Mg1 22.15(10) . . . . ? C14 Si2 N2 Mg1 -95.40(10) . . . . ? N1 Mg1 N2 C17 -66.94(13) . . . . ? O1 Mg1 N2 C17 112.11(10) . . . . ? C18 Mg1 N2 C17 3.17(9) . . . . ? Si2 Mg1 N2 C17 -168.85(15) . . . . ? Si1 Mg1 N2 C17 -22.52(15) . . . . ? N1 Mg1 N2 Si2 101.91(10) . . . . ? O1 Mg1 N2 Si2 -79.03(8) . . . . ? C18 Mg1 N2 Si2 172.02(10) . . . . ? Si1 Mg1 N2 Si2 146.33(5) . . . . ? Si1 N1 C4 C6 162.91(10) . . . . ? Mg1 N1 C4 C6 -26.16(15) . . . . ? Si1 N1 C4 C7 43.68(16) . . . . ? Mg1 N1 C4 C7 -145.39(10) . . . . ? Si1 N1 C4 C5 -78.75(15) . . . . ? Mg1 N1 C4 C5 92.17(13) . . . . ? N1 C4 C5 C8 -177.58(12) . . . . ? C6 C4 C5 C8 -58.05(16) . . . . ? C7 C4 C5 C8 57.20(16) . . . . ? N1 C4 C6 C9 178.22(12) . . . . ? C7 C4 C6 C9 -58.73(16) . . . . ? C5 C4 C6 C9 57.44(17) . . . . ? N1 C4 C7 C10 178.86(12) . . . . ? C6 C4 C7 C10 58.31(16) . . . . ? C5 C4 C7 C10 -57.13(16) . . . . ? C4 C5 C8 C11 60.89(17) . . . . ? C4 C5 C8 C12 -59.45(17) . . . . ? C4 C6 C9 C13 60.32(17) . . . . ? C4 C6 C9 C11 -59.59(17) . . . . ? C4 C7 C10 C12 59.73(17) . . . . ? C4 C7 C10 C13 -60.29(17) . . . . ? C12 C8 C11 C9 59.15(17) . . . . ? C5 C8 C11 C9 -60.57(17) . . . . ? C13 C9 C11 C8 -60.06(17) . . . . ? C6 C9 C11 C8 59.78(17) . . . . ? C13 C10 C12 C8 59.74(17) . . . . ? C7 C10 C12 C8 -60.70(17) . . . . ? C11 C8 C12 C10 -59.22(17) . . . . ? C5 C8 C12 C10 60.50(17) . . . . ? C11 C9 C13 C10 60.97(16) . . . . ? C6 C9 C13 C10 -58.80(17) . . . . ? C12 C10 C13 C9 -60.70(17) . . . . ? C7 C10 C13 C9 59.25(17) . . . . ? Si2 N2 C17 C18 -173.25(11) . . . . ? Mg1 N2 C17 C18 -5.22(15) . . . . ? Si2 N2 C17 C20 -54.16(17) . . . . ? Mg1 N2 C17 C20 113.86(12) . . . . ? Si2 N2 C17 C19 68.29(16) . . . . ? Mg1 N2 C17 C19 -123.69(12) . . . . ? N2 C17 C18 C21 179.92(14) . . . . ? C20 C17 C18 C21 57.62(18) . . . . ? C19 C17 C18 C21 -57.99(18) . . . . ? N2 C17 C18 Mg1 3.40(10) . . . . ? C20 C17 C18 Mg1 -118.90(11) . . . . ? C19 C17 C18 Mg1 125.49(10) . . . . ? N1 Mg1 C18 C17 137.88(9) . . . . ? N2 Mg1 C18 C17 -2.82(8) . . . . ? O1 Mg1 C18 C17 -97.05(9) . . . . ? Si2 Mg1 C18 C17 0.93(8) . . . . ? Si1 Mg1 C18 C17 163.69(9) . . . . ? N1 Mg1 C18 C21 -25.0(7) . . . . ? N2 Mg1 C18 C21 -165.7(7) . . . . ? O1 Mg1 C18 C21 100.1(7) . . . . ? Si2 Mg1 C18 C21 -162.0(7) . . . . ? Si1 Mg1 C18 C21 0.8(7) . . . . ? N2 C17 C19 C22 177.34(13) . . . . ? C18 C17 C19 C22 57.86(17) . . . . ? C20 C17 C19 C22 -57.52(18) . . . . ? N2 C17 C20 C23 -177.11(13) . . . . ? C18 C17 C20 C23 -57.32(17) . . . . ? C19 C17 C20 C23 57.70(17) . . . . ? C17 C18 C21 C25 -59.8(2) . . . . ? Mg1 C18 C21 C25 102.1(7) . . . . ? C17 C18 C21 C24 59.90(19) . . . . ? Mg1 C18 C21 C24 -138.2(6) . . . . ? C17 C19 C22 C26 59.73(19) . . . . ? C17 C19 C22 C24 -60.62(18) . . . . ? C17 C20 C23 C25 60.04(18) . . . . ? C17 C20 C23 C26 -59.75(18) . . . . ? C26 C22 C24 C21 -60.78(17) . . . . ? C19 C22 C24 C21 59.76(18) . . . . ? C25 C21 C24 C22 60.16(18) . . . . ? C18 C21 C24 C22 -58.91(18) . . . . ? C24 C21 C25 C23 -59.68(18) . . . . ? C18 C21 C25 C23 59.87(18) . . . . ? C26 C23 C25 C21 59.38(17) . . . . ? C20 C23 C25 C21 -60.49(18) . . . . ? C24 C22 C26 C23 60.93(17) . . . . ? C19 C22 C26 C23 -59.75(18) . . . . ? C25 C23 C26 C22 -60.04(17) . . . . ? C20 C23 C26 C22 59.69(18) . . . . ? N1 Mg1 O1 C27 156.87(10) . . . . ? N2 Mg1 O1 C27 -22.44(12) . . . . ? C18 Mg1 O1 C27 39.34(12) . . . . ? Si2 Mg1 O1 C27 -50.28(11) . . . . ? Si1 Mg1 O1 C27 134.84(10) . . . . ? N1 Mg1 O1 C29 -17.22(14) . . . . ? N2 Mg1 O1 C29 163.47(13) . . . . ? C18 Mg1 O1 C29 -134.75(13) . . . . ? Si2 Mg1 O1 C29 135.63(12) . . . . ? Si1 Mg1 O1 C29 -39.25(13) . . . . ? C29 O1 C27 C28 74.11(18) . . . . ? Mg1 O1 C27 C28 -100.71(15) . . . . ? C27 O1 C29 C30 137.94(16) . . . . ? Mg1 O1 C29 C30 -47.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.468 _refine_diff_density_min -0.239 _refine_diff_density_rms 0.050 #===END