data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email charlie.ohara@strath.ac.uk _publ_contact_author_name "Charles T. O'Hara" loop_ _publ_author_name 'Pablo Garcia-Alvarez' A.R.Kennedy "Charles T. O'Hara" 'Kieran Reilly' data_pgagem11 _database_code_depnum_ccdc_archive 'CCDC 808242' #TrackingRef '- 7forpaper.cif' #----------------------------------------------------- #----------COMPOUND 1 -------------------------------- #----------------------------------------------------- _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H106 Li Mg N7 Si6' _chemical_formula_weight 981.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 16.5576(2) _cell_length_b 18.5861(3) _cell_length_c 19.5813(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6025.97(15) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 12607 _cell_measurement_theta_min 2.4219 _cell_measurement_theta_max 31.1558 _exptl_crystal_description FRAGMENT _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.082 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2168 _exptl_absorpt_coefficient_mu 0.185 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.97828 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.17 (release 11-02-2008 CrysAlis171 .NET) (compiled Feb 11 2008,09:33:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35383 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.0804 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11806 _reflns_number_gt 8728 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(6) _chemical_absolute_configuration ad _refine_ls_number_reflns 11806 _refine_ls_number_parameters 587 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.0587 _refine_ls_wR_factor_gt 0.0558 _refine_ls_goodness_of_fit_ref 0.872 _refine_ls_restrained_S_all 0.872 _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 0.79540(4) 0.88497(4) 0.11982(3) 0.01882(15) Uani 1 1 d . . . Li1 Li 0.3028(2) 0.86147(18) 0.33429(16) 0.0231(9) Uani 1 1 d . . . Si1 Si 0.65763(4) 0.80001(3) 0.03822(3) 0.02529(15) Uani 1 1 d . . . Si2 Si 0.65364(4) 0.96075(3) 0.03465(3) 0.02648(15) Uani 1 1 d . . . Si3 Si 0.92578(4) 0.93636(3) 0.01006(3) 0.02384(14) Uani 1 1 d . . . Si4 Si 0.93290(4) 1.00305(3) 0.14927(3) 0.02396(14) Uani 1 1 d . . . Si5 Si 0.71932(4) 0.84103(3) 0.26345(3) 0.02128(14) Uani 1 1 d . . . Si6 Si 0.87584(4) 0.77224(3) 0.22440(3) 0.02666(15) Uani 1 1 d . . . N1 N 0.69528(9) 0.88211(9) 0.06079(7) 0.0211(4) Uani 1 1 d . . . N2 N 0.89188(9) 0.94505(8) 0.09157(8) 0.0194(4) Uani 1 1 d . . . N3 N 0.79738(10) 0.82867(8) 0.20867(8) 0.0200(4) Uani 1 1 d . . . N4 N 0.37377(10) 0.92836(9) 0.26315(8) 0.0240(4) Uani 1 1 d . . . N5 N 0.25476(10) 0.81116(9) 0.24078(8) 0.0232(4) Uani 1 1 d . . . N6 N 0.37334(10) 0.82502(9) 0.42369(8) 0.0215(4) Uani 1 1 d . . . N7 N 0.20518(10) 0.88303(9) 0.41314(8) 0.0225(4) Uani 1 1 d . . . C1 C 0.72742(14) 0.72494(11) 0.06298(12) 0.0378(6) Uani 1 1 d . . . H1A H 0.7784 0.7298 0.0380 0.057 Uiso 1 1 calc R . . H1B H 0.7024 0.6787 0.0517 0.057 Uiso 1 1 calc R . . H1C H 0.7379 0.7271 0.1122 0.057 Uiso 1 1 calc R . . C2 C 0.55770(14) 0.77875(12) 0.07855(12) 0.0417(7) Uani 1 1 d . . . H2A H 0.5589 0.7925 0.1268 0.062 Uiso 1 1 calc R . . H2B H 0.5470 0.7270 0.0748 0.062 Uiso 1 1 calc R . . H2C H 0.5149 0.8056 0.0551 0.062 Uiso 1 1 calc R . . C3 C 0.64083(15) 0.78970(13) -0.05637(11) 0.0432(7) Uani 1 1 d . . . H3A H 0.5959 0.8205 -0.0706 0.065 Uiso 1 1 calc R . . H3B H 0.6280 0.7394 -0.0668 0.065 Uiso 1 1 calc R . . H3C H 0.6899 0.8038 -0.0809 0.065 Uiso 1 1 calc R . . C4 C 0.54286(14) 0.96959(14) 0.05482(13) 0.0492(7) Uani 1 1 d . . . H4A H 0.5125 0.9330 0.0295 0.074 Uiso 1 1 calc R . . H4B H 0.5240 1.0176 0.0415 0.074 Uiso 1 1 calc R . . H4C H 0.5344 0.9627 0.1039 0.074 Uiso 1 1 calc R . . C5 C 0.65992(17) 0.97793(14) -0.05987(11) 0.0513(7) Uani 1 1 d . . . H5A H 0.7159 0.9718 -0.0752 0.077 Uiso 1 1 calc R . . H5B H 0.6421 1.0272 -0.0696 0.077 Uiso 1 1 calc R . . H5C H 0.6251 0.9438 -0.0841 0.077 Uiso 1 1 calc R . . C6 C 0.70314(14) 1.03862(11) 0.07867(11) 0.0362(6) Uani 1 1 d . . . H6A H 0.6998 1.0320 0.1282 0.054 Uiso 1 1 calc R . . H6B H 0.6756 1.0833 0.0659 0.054 Uiso 1 1 calc R . . H6C H 0.7600 1.0413 0.0649 0.054 Uiso 1 1 calc R . . C7 C 0.88026(14) 0.85588(12) -0.03325(10) 0.0337(6) Uani 1 1 d . . . H7A H 0.8969 0.8120 -0.0093 0.051 Uiso 1 1 calc R . . H7B H 0.8989 0.8538 -0.0807 0.051 Uiso 1 1 calc R . . H7C H 0.8212 0.8598 -0.0323 0.051 Uiso 1 1 calc R . . C8 C 0.90177(14) 1.01581(12) -0.04630(11) 0.0394(6) Uani 1 1 d . . . H8A H 0.8439 1.0266 -0.0435 0.059 Uiso 1 1 calc R . . H8B H 0.9160 1.0044 -0.0936 0.059 Uiso 1 1 calc R . . H8C H 0.9329 1.0577 -0.0311 0.059 Uiso 1 1 calc R . . C9 C 1.03812(12) 0.92365(11) 0.00324(12) 0.0340(6) Uani 1 1 d . . . H9A H 1.0656 0.9670 0.0197 0.051 Uiso 1 1 calc R . . H9B H 1.0528 0.9150 -0.0446 0.051 Uiso 1 1 calc R . . H9C H 1.0545 0.8823 0.0310 0.051 Uiso 1 1 calc R . . C10 C 0.93918(14) 1.09858(11) 0.11699(11) 0.0371(6) Uani 1 1 d . . . H10A H 0.9746 1.1004 0.0769 0.056 Uiso 1 1 calc R . . H10B H 0.9611 1.1296 0.1530 0.056 Uiso 1 1 calc R . . H10C H 0.8851 1.1153 0.1043 0.056 Uiso 1 1 calc R . . C11 C 1.03879(14) 0.97938(14) 0.17516(12) 0.0471(7) Uani 1 1 d . . . H11A H 1.0407 0.9290 0.1897 0.071 Uiso 1 1 calc R . . H11B H 1.0557 1.0104 0.2130 0.071 Uiso 1 1 calc R . . H11C H 1.0752 0.9864 0.1363 0.071 Uiso 1 1 calc R . . C12 C 0.87406(14) 1.00611(11) 0.23095(10) 0.0301(5) Uani 1 1 d . . . H12A H 0.8181 1.0199 0.2212 0.045 Uiso 1 1 calc R . . H12B H 0.8984 1.0415 0.2618 0.045 Uiso 1 1 calc R . . H12C H 0.8749 0.9585 0.2525 0.045 Uiso 1 1 calc R . . C13 C 0.65849(14) 0.92298(11) 0.24260(11) 0.0324(6) Uani 1 1 d . . . H13A H 0.6924 0.9659 0.2473 0.049 Uiso 1 1 calc R . . H13B H 0.6125 0.9264 0.2740 0.049 Uiso 1 1 calc R . . H13C H 0.6386 0.9196 0.1956 0.049 Uiso 1 1 calc R . . C14 C 0.64542(15) 0.76443(12) 0.26461(12) 0.0402(6) Uani 1 1 d . . . H14A H 0.6331 0.7499 0.2176 0.060 Uiso 1 1 calc R . . H14B H 0.5956 0.7797 0.2875 0.060 Uiso 1 1 calc R . . H14C H 0.6689 0.7237 0.2893 0.060 Uiso 1 1 calc R . . C15 C 0.75031(15) 0.85139(12) 0.35481(10) 0.0349(6) Uani 1 1 d . . . H15A H 0.7778 0.8075 0.3701 0.052 Uiso 1 1 calc R . . H15B H 0.7023 0.8596 0.3831 0.052 Uiso 1 1 calc R . . H15C H 0.7871 0.8925 0.3591 0.052 Uiso 1 1 calc R . . C16 C 0.84284(15) 0.67998(11) 0.25367(11) 0.0381(6) Uani 1 1 d . . . H16A H 0.8139 0.6841 0.2971 0.057 Uiso 1 1 calc R . . H16B H 0.8904 0.6493 0.2598 0.057 Uiso 1 1 calc R . . H16C H 0.8071 0.6587 0.2193 0.057 Uiso 1 1 calc R . . C17 C 0.93881(14) 0.75755(12) 0.14649(12) 0.0390(6) Uani 1 1 d . . . H17A H 0.9059 0.7347 0.1110 0.059 Uiso 1 1 calc R . . H17B H 0.9846 0.7263 0.1578 0.059 Uiso 1 1 calc R . . H17C H 0.9590 0.8039 0.1298 0.059 Uiso 1 1 calc R . . C18 C 0.94816(14) 0.80539(13) 0.29169(12) 0.0428(7) Uani 1 1 d . . . H18A H 0.9740 0.8498 0.2760 0.064 Uiso 1 1 calc R . . H18B H 0.9895 0.7687 0.3000 0.064 Uiso 1 1 calc R . . H18C H 0.9186 0.8149 0.3341 0.064 Uiso 1 1 calc R . . C19 C 0.42808(14) 0.97371(11) 0.30544(11) 0.0300(5) Uani 1 1 d . . . H19A H 0.4704 0.9424 0.3252 0.036 Uiso 1 1 calc R . . H19B H 0.3962 0.9935 0.3439 0.036 Uiso 1 1 calc R . . C20 C 0.46946(14) 1.03612(11) 0.26908(13) 0.0405(6) Uani 1 1 d . . . H20A H 0.5021 1.0640 0.3022 0.049 Uiso 1 1 calc R . . H20B H 0.5061 1.0174 0.2333 0.049 Uiso 1 1 calc R . . C21 C 0.40644(16) 1.08432(12) 0.23697(14) 0.0516(8) Uani 1 1 d . . . H21A H 0.4331 1.1237 0.2114 0.062 Uiso 1 1 calc R . . H21B H 0.3723 1.1060 0.2730 0.062 Uiso 1 1 calc R . . C22 C 0.35444(15) 1.04004(13) 0.18879(13) 0.0452(7) Uani 1 1 d . . . H22A H 0.3881 1.0227 0.1504 0.054 Uiso 1 1 calc R . . H22B H 0.3113 1.0710 0.1697 0.054 Uiso 1 1 calc R . . C23 C 0.31551(13) 0.97475(12) 0.22519(12) 0.0329(6) Uani 1 1 d . . . H23 H 0.2770 0.9946 0.2597 0.039 Uiso 1 1 calc R . . C24 C 0.26524(14) 0.92928(13) 0.17518(11) 0.0353(6) Uani 1 1 d . . . H24 H 0.2294 0.9630 0.1494 0.042 Uiso 1 1 calc R . . C25 C 0.32026(14) 0.89263(14) 0.12350(11) 0.0398(6) Uani 1 1 d . . . H25A H 0.3548 0.9284 0.1001 0.048 Uiso 1 1 calc R . . H25B H 0.2881 0.8667 0.0888 0.048 Uiso 1 1 calc R . . C26 C 0.37183(13) 0.83991(12) 0.16502(10) 0.0289(6) Uani 1 1 d . . . H26 H 0.4102 0.8162 0.1326 0.035 Uiso 1 1 calc R . . C27 C 0.42178(12) 0.88123(11) 0.21674(10) 0.0262(5) Uani 1 1 d . . . H27A H 0.4525 0.8464 0.2448 0.031 Uiso 1 1 calc R . . H27B H 0.4614 0.9114 0.1919 0.031 Uiso 1 1 calc R . . C28 C 0.21152(13) 0.87246(12) 0.20773(11) 0.0322(6) Uani 1 1 d . . . H28A H 0.1772 0.8961 0.2425 0.039 Uiso 1 1 calc R . . H28B H 0.1752 0.8529 0.1721 0.039 Uiso 1 1 calc R . . C29 C 0.31692(13) 0.78197(12) 0.19322(10) 0.0276(5) Uani 1 1 d . . . H29 H 0.2868 0.7619 0.1533 0.033 Uiso 1 1 calc R . . C30 C 0.35995(14) 0.71882(11) 0.22640(11) 0.0305(6) Uani 1 1 d . . . H30A H 0.4033 0.7013 0.1957 0.037 Uiso 1 1 calc R . . H30B H 0.3852 0.7347 0.2697 0.037 Uiso 1 1 calc R . . C31 C 0.30119(14) 0.65819(12) 0.24081(12) 0.0363(6) Uani 1 1 d . . . H31A H 0.2808 0.6382 0.1972 0.044 Uiso 1 1 calc R . . H31B H 0.3291 0.6192 0.2659 0.044 Uiso 1 1 calc R . . C32 C 0.23109(14) 0.68588(12) 0.28300(11) 0.0349(6) Uani 1 1 d . . . H32A H 0.2501 0.6964 0.3299 0.042 Uiso 1 1 calc R . . H32B H 0.1892 0.6480 0.2861 0.042 Uiso 1 1 calc R . . C33 C 0.19409(13) 0.75329(11) 0.25274(10) 0.0296(6) Uani 1 1 d . . . H33A H 0.1678 0.7410 0.2089 0.035 Uiso 1 1 calc R . . H33B H 0.1518 0.7715 0.2841 0.035 Uiso 1 1 calc R . . C34 C 0.45560(12) 0.80829(11) 0.39810(10) 0.0255(5) Uani 1 1 d . . . H34A H 0.4833 0.8543 0.3882 0.031 Uiso 1 1 calc R . . H34B H 0.4500 0.7822 0.3543 0.031 Uiso 1 1 calc R . . C35 C 0.51004(14) 0.76413(11) 0.44461(11) 0.0316(6) Uani 1 1 d . . . H35A H 0.5612 0.7529 0.4207 0.038 Uiso 1 1 calc R . . H35B H 0.5231 0.7922 0.4861 0.038 Uiso 1 1 calc R . . C36 C 0.46770(13) 0.69475(11) 0.46449(11) 0.0327(6) Uani 1 1 d . . . H36A H 0.4575 0.6651 0.4234 0.039 Uiso 1 1 calc R . . H36B H 0.5020 0.6667 0.4962 0.039 Uiso 1 1 calc R . . C37 C 0.38843(13) 0.71394(11) 0.49879(11) 0.0308(6) Uani 1 1 d . . . H37A H 0.3995 0.7416 0.5409 0.037 Uiso 1 1 calc R . . H37B H 0.3598 0.6692 0.5119 0.037 Uiso 1 1 calc R . . C38 C 0.33418(13) 0.75866(11) 0.45133(10) 0.0229(5) Uani 1 1 d . . . H38 H 0.3213 0.7275 0.4112 0.027 Uiso 1 1 calc R . . C39 C 0.25375(13) 0.77699(11) 0.48536(10) 0.0256(5) Uani 1 1 d . . . H39 H 0.2314 0.7314 0.5048 0.031 Uiso 1 1 calc R . . C40 C 0.26796(14) 0.82849(11) 0.54485(10) 0.0314(6) Uani 1 1 d . . . H40A H 0.2172 0.8368 0.5703 0.038 Uiso 1 1 calc R . . H40B H 0.3088 0.8087 0.5766 0.038 Uiso 1 1 calc R . . C41 C 0.29795(13) 0.89811(11) 0.51299(10) 0.0272(5) Uani 1 1 d . . . H41 H 0.3103 0.9322 0.5511 0.033 Uiso 1 1 calc R . . C42 C 0.37698(12) 0.88338(11) 0.47533(9) 0.0243(5) Uani 1 1 d . . . H42A H 0.3943 0.9282 0.4523 0.029 Uiso 1 1 calc R . . H42B H 0.4189 0.8709 0.5094 0.029 Uiso 1 1 calc R . . C43 C 0.18896(13) 0.80917(11) 0.43870(10) 0.0264(5) Uani 1 1 d . . . H43A H 0.1821 0.7769 0.3989 0.032 Uiso 1 1 calc R . . H43B H 0.1371 0.8097 0.4639 0.032 Uiso 1 1 calc R . . C44 C 0.22920(13) 0.93082(11) 0.47121(10) 0.0252(5) Uani 1 1 d . . . H44 H 0.1814 0.9334 0.5024 0.030 Uiso 1 1 calc R . . C45 C 0.24345(14) 1.00619(11) 0.44585(11) 0.0296(5) Uani 1 1 d . . . H45A H 0.2860 1.0056 0.4103 0.035 Uiso 1 1 calc R . . H45B H 0.2625 1.0367 0.4840 0.035 Uiso 1 1 calc R . . C46 C 0.16629(14) 1.03796(12) 0.41628(11) 0.0343(6) Uani 1 1 d . . . H46A H 0.1777 1.0860 0.3967 0.041 Uiso 1 1 calc R . . H46B H 0.1256 1.0438 0.4529 0.041 Uiso 1 1 calc R . . C47 C 0.13314(14) 0.98854(11) 0.36090(11) 0.0326(6) Uani 1 1 d . . . H47A H 0.0788 1.0054 0.3472 0.039 Uiso 1 1 calc R . . H47B H 0.1687 0.9909 0.3203 0.039 Uiso 1 1 calc R . . C48 C 0.12760(13) 0.91109(11) 0.38530(11) 0.0275(5) Uani 1 1 d . . . H48A H 0.0856 0.9078 0.4211 0.033 Uiso 1 1 calc R . . H48B H 0.1105 0.8803 0.3467 0.033 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0172(4) 0.0205(4) 0.0187(3) 0.0012(3) 0.0011(3) -0.0007(3) Li1 0.021(2) 0.026(2) 0.0226(18) 0.0054(15) -0.0055(17) -0.0051(16) Si1 0.0186(3) 0.0319(4) 0.0254(3) -0.0102(3) 0.0028(3) -0.0045(3) Si2 0.0208(4) 0.0338(4) 0.0248(3) 0.0079(3) -0.0028(3) -0.0026(3) Si3 0.0185(3) 0.0283(3) 0.0247(3) 0.0044(3) 0.0048(3) -0.0005(3) Si4 0.0189(3) 0.0239(3) 0.0291(3) 0.0008(3) -0.0014(3) -0.0029(3) Si5 0.0253(4) 0.0193(3) 0.0193(3) 0.0013(3) 0.0030(3) -0.0012(3) Si6 0.0260(4) 0.0264(3) 0.0275(3) 0.0060(3) 0.0011(3) 0.0053(3) N1 0.0165(10) 0.0297(10) 0.0169(8) -0.0017(8) -0.0015(8) -0.0029(9) N2 0.0133(10) 0.0215(10) 0.0235(9) 0.0071(8) 0.0016(8) 0.0008(8) N3 0.0210(10) 0.0206(10) 0.0186(9) 0.0017(7) 0.0005(8) -0.0015(8) N4 0.0200(10) 0.0262(10) 0.0260(9) 0.0072(8) 0.0040(9) 0.0049(8) N5 0.0172(10) 0.0355(11) 0.0170(9) -0.0010(8) 0.0011(8) 0.0008(9) N6 0.0212(10) 0.0215(9) 0.0217(9) 0.0009(8) -0.0009(9) -0.0043(8) N7 0.0209(10) 0.0251(10) 0.0216(9) 0.0002(8) 0.0031(8) -0.0008(9) C1 0.0376(16) 0.0290(13) 0.0469(15) -0.0102(12) 0.0003(13) -0.0076(12) C2 0.0321(16) 0.0388(15) 0.0541(16) -0.0130(13) 0.0101(14) -0.0116(13) C3 0.0409(17) 0.0513(16) 0.0375(14) -0.0172(12) 0.0002(13) -0.0074(13) C4 0.0302(15) 0.0509(16) 0.0665(17) 0.0245(15) -0.0019(14) 0.0059(13) C5 0.0650(19) 0.0529(17) 0.0359(14) 0.0146(13) -0.0094(15) -0.0161(15) C6 0.0345(15) 0.0283(13) 0.0459(14) 0.0055(11) -0.0052(13) 0.0068(12) C7 0.0275(13) 0.0494(15) 0.0244(12) -0.0046(11) 0.0066(12) -0.0046(11) C8 0.0358(15) 0.0509(17) 0.0314(13) 0.0123(12) 0.0074(12) 0.0054(13) C9 0.0298(14) 0.0325(14) 0.0397(14) 0.0018(12) 0.0104(12) -0.0009(11) C10 0.0386(15) 0.0334(14) 0.0392(13) -0.0027(11) 0.0127(13) -0.0108(12) C11 0.0308(15) 0.0583(18) 0.0521(16) -0.0140(14) -0.0116(13) 0.0006(13) C12 0.0374(14) 0.0255(12) 0.0274(11) -0.0003(10) -0.0073(12) -0.0069(11) C13 0.0250(13) 0.0408(14) 0.0314(12) 0.0069(11) 0.0057(12) 0.0042(11) C14 0.0407(16) 0.0400(14) 0.0398(14) -0.0040(12) 0.0134(13) -0.0119(12) C15 0.0465(16) 0.0323(14) 0.0259(12) -0.0012(11) 0.0012(12) 0.0086(12) C16 0.0456(16) 0.0304(13) 0.0384(13) 0.0078(11) 0.0054(13) 0.0101(12) C17 0.0254(14) 0.0459(15) 0.0457(14) 0.0102(12) 0.0047(14) 0.0170(12) C18 0.0370(16) 0.0463(15) 0.0451(15) 0.0105(13) -0.0075(13) 0.0089(13) C19 0.0287(13) 0.0232(12) 0.0382(13) 0.0045(10) 0.0059(12) 0.0007(11) C20 0.0344(15) 0.0233(12) 0.0637(17) 0.0104(13) 0.0099(14) -0.0004(12) C21 0.0442(17) 0.0283(14) 0.082(2) 0.0247(14) 0.0176(17) 0.0074(12) C22 0.0342(16) 0.0415(15) 0.0600(17) 0.0301(14) 0.0075(15) 0.0167(14) C23 0.0242(13) 0.0364(14) 0.0381(13) 0.0115(12) 0.0085(12) 0.0102(11) C24 0.0228(14) 0.0551(16) 0.0281(13) 0.0211(12) -0.0004(12) 0.0155(12) C25 0.0333(15) 0.0645(17) 0.0215(12) 0.0127(13) 0.0008(11) 0.0026(14) C26 0.0228(13) 0.0459(15) 0.0179(11) 0.0018(11) 0.0036(11) 0.0055(12) C27 0.0207(12) 0.0273(12) 0.0306(12) 0.0101(11) 0.0073(11) 0.0030(11) C28 0.0196(12) 0.0541(16) 0.0229(11) 0.0002(11) -0.0027(11) 0.0082(12) C29 0.0238(13) 0.0434(14) 0.0157(11) -0.0075(10) -0.0026(10) 0.0005(11) C30 0.0301(14) 0.0343(13) 0.0271(12) -0.0091(11) -0.0010(12) -0.0002(11) C31 0.0380(16) 0.0346(13) 0.0363(13) -0.0111(12) -0.0038(13) -0.0049(12) C32 0.0365(15) 0.0394(14) 0.0286(12) -0.0088(11) 0.0006(12) -0.0156(12) C33 0.0218(13) 0.0486(15) 0.0184(11) -0.0092(11) -0.0009(11) -0.0088(11) C34 0.0224(13) 0.0261(12) 0.0279(12) 0.0019(10) -0.0015(11) -0.0001(11) C35 0.0283(14) 0.0326(14) 0.0339(13) 0.0004(11) -0.0096(12) 0.0030(11) C36 0.0356(15) 0.0270(13) 0.0355(13) 0.0079(11) -0.0168(13) 0.0010(12) C37 0.0408(15) 0.0240(12) 0.0277(12) 0.0064(10) -0.0092(12) -0.0091(11) C38 0.0278(13) 0.0220(12) 0.0189(11) 0.0005(9) -0.0046(11) -0.0063(10) C39 0.0296(13) 0.0268(12) 0.0205(11) 0.0013(10) 0.0038(11) -0.0075(11) C40 0.0378(15) 0.0362(14) 0.0201(11) -0.0009(10) 0.0023(12) -0.0039(12) C41 0.0334(14) 0.0308(13) 0.0172(10) -0.0080(10) -0.0030(11) -0.0033(11) C42 0.0277(12) 0.0201(11) 0.0252(11) -0.0010(10) -0.0089(10) -0.0041(11) C43 0.0231(13) 0.0319(13) 0.0242(11) -0.0037(10) 0.0069(11) -0.0065(11) C44 0.0253(13) 0.0321(13) 0.0181(11) -0.0051(10) 0.0053(11) -0.0019(11) C45 0.0306(14) 0.0282(13) 0.0299(12) -0.0053(11) 0.0024(11) -0.0017(11) C46 0.0318(15) 0.0306(13) 0.0406(14) 0.0017(11) 0.0090(13) 0.0015(12) C47 0.0252(14) 0.0422(15) 0.0303(12) 0.0014(11) 0.0010(12) 0.0059(12) C48 0.0169(13) 0.0397(14) 0.0260(12) -0.0048(10) 0.0026(11) -0.0012(11) _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 2.0217(17) . ? Mg1 N2 2.0260(17) . ? Mg1 N3 2.0304(16) . ? Mg1 Si5 3.1879(8) . ? Mg1 Si3 3.1925(9) . ? Mg1 Si1 3.2017(9) . ? Mg1 Si2 3.2055(9) . ? Mg1 Si4 3.2144(9) . ? Mg1 Si6 3.2183(9) . ? Li1 N5 2.205(4) . ? Li1 N4 2.206(4) . ? Li1 N6 2.211(4) . ? Li1 N7 2.271(4) . ? Si1 N1 1.7066(17) . ? Si1 C1 1.875(2) . ? Si1 C2 1.876(2) . ? Si1 C3 1.883(2) . ? Si2 N1 1.6952(18) . ? Si2 C6 1.873(2) . ? Si2 C5 1.881(2) . ? Si2 C4 1.883(2) . ? Si3 N2 1.6996(16) . ? Si3 C7 1.877(2) . ? Si3 C9 1.880(2) . ? Si3 C8 1.886(2) . ? Si4 N2 1.7029(17) . ? Si4 C12 1.874(2) . ? Si4 C11 1.877(2) . ? Si4 C10 1.888(2) . ? Si5 N3 1.6951(17) . ? Si5 C13 1.871(2) . ? Si5 C15 1.871(2) . ? Si5 C14 1.878(2) . ? Si6 N3 1.6979(17) . ? Si6 C17 1.868(2) . ? Si6 C18 1.884(2) . ? Si6 C16 1.889(2) . ? N4 C19 1.485(3) . ? N4 C27 1.492(2) . ? N4 C23 1.492(3) . ? N5 C29 1.490(2) . ? N5 C33 1.490(3) . ? N5 C28 1.493(3) . ? N6 C42 1.484(2) . ? N6 C34 1.484(2) . ? N6 C38 1.495(2) . ? N7 C43 1.486(3) . ? N7 C48 1.490(3) . ? N7 C44 1.497(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.524(3) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.512(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.519(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.548(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.538(3) . ? C23 H23 1.0000 . ? C24 C28 1.521(3) . ? C24 C25 1.522(3) . ? C24 H24 1.0000 . ? C25 C26 1.533(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C29 1.514(3) . ? C26 C27 1.516(3) . ? C26 H26 1.0000 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.519(3) . ? C29 H29 1.0000 . ? C30 C31 1.515(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.515(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.515(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.522(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.519(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.517(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.537(3) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.528(3) . ? C38 H38 1.0000 . ? C39 C40 1.526(3) . ? C39 C43 1.531(3) . ? C39 H39 1.0000 . ? C40 C41 1.520(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.527(3) . ? C41 C44 1.528(3) . ? C41 H41 1.0000 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.505(3) . ? C44 H44 1.0000 . ? C45 C46 1.522(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.523(3) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.520(3) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? 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 120.33(7) . . ? N1 Mg1 N3 119.31(7) . . ? N2 Mg1 N3 120.35(7) . . ? N1 Mg1 Si5 100.00(5) . . ? N2 Mg1 Si5 133.92(5) . . ? N3 Mg1 Si5 28.17(5) . . ? N1 Mg1 Si3 100.22(5) . . ? N2 Mg1 Si3 28.13(5) . . ? N3 Mg1 Si3 136.07(6) . . ? Si5 Mg1 Si3 159.68(3) . . ? N1 Mg1 Si1 28.04(5) . . ? N2 Mg1 Si1 134.21(5) . . ? N3 Mg1 Si1 100.66(5) . . ? Si5 Mg1 Si1 91.86(2) . . ? Si3 Mg1 Si1 107.06(2) . . ? N1 Mg1 Si2 27.58(5) . . ? N2 Mg1 Si2 101.14(5) . . ? N3 Mg1 Si2 133.16(6) . . ? Si5 Mg1 Si2 106.39(2) . . ? Si3 Mg1 Si2 90.77(2) . . ? Si1 Mg1 Si2 55.618(18) . . ? N1 Mg1 Si4 134.53(6) . . ? N2 Mg1 Si4 27.65(5) . . ? N3 Mg1 Si4 100.76(5) . . ? Si5 Mg1 Si4 107.25(2) . . ? Si3 Mg1 Si4 55.775(18) . . ? Si1 Mg1 Si4 158.58(3) . . ? Si2 Mg1 Si4 108.18(2) . . ? N1 Mg1 Si6 133.31(6) . . ? N2 Mg1 Si6 101.90(5) . . ? N3 Mg1 Si6 27.45(5) . . ? Si5 Mg1 Si6 55.625(19) . . ? Si3 Mg1 Si6 110.08(2) . . ? Si1 Mg1 Si6 106.94(3) . . ? Si2 Mg1 Si6 156.95(3) . . ? Si4 Mg1 Si6 92.14(2) . . ? N5 Li1 N4 84.65(13) . . ? N5 Li1 N6 135.92(17) . . ? N4 Li1 N6 113.04(16) . . ? N5 Li1 N7 112.50(16) . . ? N4 Li1 N7 135.15(17) . . ? N6 Li1 N7 83.79(12) . . ? N1 Si1 C1 111.91(9) . . ? N1 Si1 C2 113.67(9) . . ? C1 Si1 C2 106.14(11) . . ? N1 Si1 C3 113.56(10) . . ? C1 Si1 C3 105.65(11) . . ? C2 Si1 C3 105.22(11) . . ? N1 Si1 Mg1 33.85(6) . . ? C1 Si1 Mg1 78.39(7) . . ? C2 Si1 Mg1 121.49(8) . . ? C3 Si1 Mg1 130.27(8) . . ? N1 Si2 C6 110.44(9) . . ? N1 Si2 C5 114.89(10) . . ? C6 Si2 C5 107.30(11) . . ? N1 Si2 C4 114.08(9) . . ? C6 Si2 C4 105.20(11) . . ? C5 Si2 C4 104.21(12) . . ? N1 Si2 Mg1 33.51(5) . . ? C6 Si2 Mg1 77.27(7) . . ? C5 Si2 Mg1 123.09(9) . . ? C4 Si2 Mg1 129.97(8) . . ? N2 Si3 C7 111.55(9) . . ? N2 Si3 C9 113.92(9) . . ? C7 Si3 C9 105.37(10) . . ? N2 Si3 C8 113.92(9) . . ? C7 Si3 C8 105.96(10) . . ? C9 Si3 C8 105.39(10) . . ? N2 Si3 Mg1 34.19(6) . . ? C7 Si3 Mg1 78.13(7) . . ? C9 Si3 Mg1 132.79(7) . . ? C8 Si3 Mg1 119.06(7) . . ? N2 Si4 C12 112.22(9) . . ? N2 Si4 C11 113.78(10) . . ? C12 Si4 C11 105.20(10) . . ? N2 Si4 C10 113.29(9) . . ? C12 Si4 C10 106.61(10) . . ? C11 Si4 C10 105.04(11) . . ? N2 Si4 Mg1 33.52(5) . . ? C12 Si4 Mg1 78.79(7) . . ? C11 Si4 Mg1 123.36(8) . . ? C10 Si4 Mg1 128.40(8) . . ? N3 Si5 C13 112.50(9) . . ? N3 Si5 C15 114.20(10) . . ? C13 Si5 C15 105.81(10) . . ? N3 Si5 C14 113.69(9) . . ? C13 Si5 C14 105.61(11) . . ? C15 Si5 C14 104.19(11) . . ? N3 Si5 Mg1 34.44(5) . . ? C13 Si5 Mg1 79.15(7) . . ? C15 Si5 Mg1 135.13(8) . . ? C14 Si5 Mg1 117.55(7) . . ? N3 Si6 C17 111.67(9) . . ? N3 Si6 C18 114.28(10) . . ? C17 Si6 C18 105.32(11) . . ? N3 Si6 C16 113.24(10) . . ? C17 Si6 C16 106.06(10) . . ? C18 Si6 C16 105.58(10) . . ? N3 Si6 Mg1 33.46(5) . . ? C17 Si6 Mg1 78.84(7) . . ? C18 Si6 Mg1 119.68(8) . . ? C16 Si6 Mg1 131.64(8) . . ? Si2 N1 Si1 122.97(9) . . ? Si2 N1 Mg1 118.91(9) . . ? Si1 N1 Mg1 118.11(9) . . ? Si3 N2 Si4 123.47(10) . . ? Si3 N2 Mg1 117.68(9) . . ? Si4 N2 Mg1 118.83(9) . . ? Si5 N3 Si6 123.52(9) . . ? Si5 N3 Mg1 117.39(9) . . ? Si6 N3 Mg1 119.09(9) . . ? C19 N4 C27 110.52(16) . . ? C19 N4 C23 109.95(16) . . ? C27 N4 C23 112.36(15) . . ? C19 N4 Li1 106.87(14) . . ? C27 N4 Li1 109.73(15) . . ? C23 N4 Li1 107.20(15) . . ? C29 N5 C33 107.52(16) . . ? C29 N5 C28 109.76(15) . . ? C33 N5 C28 107.19(16) . . ? C29 N5 Li1 115.10(15) . . ? C33 N5 Li1 114.76(14) . . ? C28 N5 Li1 102.08(15) . . ? C42 N6 C34 110.24(16) . . ? C42 N6 C38 111.96(15) . . ? C34 N6 C38 110.32(16) . . ? C42 N6 Li1 109.69(14) . . ? C34 N6 Li1 106.36(14) . . ? C38 N6 Li1 108.08(14) . . ? C43 N7 C48 106.91(15) . . ? C43 N7 C44 109.91(14) . . ? C48 N7 C44 107.43(15) . . ? C43 N7 Li1 101.22(14) . . ? C48 N7 Li1 115.26(14) . . ? C44 N7 Li1 115.60(15) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10A 109.5 . . ? Si4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si4 C11 H11A 109.5 . . ? Si4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 C20 116.35(18) . . ? N4 C19 H19A 108.2 . . ? C20 C19 H19A 108.2 . . ? N4 C19 H19B 108.2 . . ? C20 C19 H19B 108.2 . . ? H19A C19 H19B 107.4 . . ? C21 C20 C19 109.6(2) . . ? C21 C20 H20A 109.8 . . ? C19 C20 H20A 109.8 . . ? C21 C20 H20B 109.8 . . ? C19 C20 H20B 109.8 . . ? H20A C20 H20B 108.2 . . ? C20 C21 C22 109.2(2) . . ? C20 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? C20 C21 H21B 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.3 . . ? C21 C22 C23 112.0(2) . . ? C21 C22 H22A 109.2 . . ? C23 C22 H22A 109.2 . . ? C21 C22 H22B 109.2 . . ? C23 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? N4 C23 C24 110.46(18) . . ? N4 C23 C22 114.40(18) . . ? C24 C23 C22 111.28(19) . . ? N4 C23 H23 106.8 . . ? C24 C23 H23 106.8 . . ? C22 C23 H23 106.8 . . ? C28 C24 C25 108.5(2) . . ? C28 C24 C23 115.53(17) . . ? C25 C24 C23 110.20(18) . . ? C28 C24 H24 107.4 . . ? C25 C24 H24 107.4 . . ? C23 C24 H24 107.4 . . ? C24 C25 C26 105.47(16) . . ? C24 C25 H25A 110.6 . . ? C26 C25 H25A 110.6 . . ? C24 C25 H25B 110.6 . . ? C26 C25 H25B 110.6 . . ? H25A C25 H25B 108.8 . . ? C29 C26 C27 116.37(16) . . ? C29 C26 C25 108.27(18) . . ? C27 C26 C25 109.53(19) . . ? C29 C26 H26 107.4 . . ? C27 C26 H26 107.4 . . ? C25 C26 H26 107.4 . . ? N4 C27 C26 114.44(17) . . ? N4 C27 H27A 108.6 . . ? C26 C27 H27A 108.6 . . ? N4 C27 H27B 108.7 . . ? C26 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? N5 C28 C24 115.54(17) . . ? N5 C28 H28A 108.4 . . ? C24 C28 H28A 108.4 . . ? N5 C28 H28B 108.4 . . ? C24 C28 H28B 108.4 . . ? H28A C28 H28B 107.5 . . ? N5 C29 C26 112.58(18) . . ? N5 C29 C30 109.75(17) . . ? C26 C29 C30 115.09(18) . . ? N5 C29 H29 106.3 . . ? C26 C29 H29 106.3 . . ? C30 C29 H29 106.3 . . ? C31 C30 C29 110.68(19) . . ? C31 C30 H30A 109.5 . . ? C29 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C32 C31 C30 109.93(18) . . ? C32 C31 H31A 109.7 . . ? C30 C31 H31A 109.7 . . ? C32 C31 H31B 109.7 . . ? C30 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? C31 C32 C33 112.18(18) . . ? C31 C32 H32A 109.2 . . ? C33 C32 H32A 109.2 . . ? C31 C32 H32B 109.2 . . ? C33 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? N5 C33 C32 112.68(18) . . ? N5 C33 H33A 109.1 . . ? C32 C33 H33A 109.1 . . ? N5 C33 H33B 109.1 . . ? C32 C33 H33B 109.1 . . ? H33A C33 H33B 107.8 . . ? N6 C34 C35 117.04(17) . . ? N6 C34 H34A 108.0 . . ? C35 C34 H34A 108.0 . . ? N6 C34 H34B 108.0 . . ? C35 C34 H34B 108.0 . . ? H34A C34 H34B 107.3 . . ? C36 C35 C34 109.76(18) . . ? C36 C35 H35A 109.7 . . ? C34 C35 H35A 109.7 . . ? C36 C35 H35B 109.7 . . ? C34 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C35 108.26(18) . . ? C37 C36 H36A 110.0 . . ? C35 C36 H36A 110.0 . . ? C37 C36 H36B 110.0 . . ? C35 C36 H36B 110.0 . . ? H36A C36 H36B 108.4 . . ? C36 C37 C38 111.41(17) . . ? C36 C37 H37A 109.3 . . ? C38 C37 H37A 109.3 . . ? C36 C37 H37B 109.3 . . ? C38 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? N6 C38 C39 110.61(16) . . ? N6 C38 C37 114.31(17) . . ? C39 C38 C37 111.49(17) . . ? N6 C38 H38 106.6 . . ? C39 C38 H38 106.6 . . ? C37 C38 H38 106.6 . . ? C40 C39 C38 109.78(17) . . ? C40 C39 C43 108.58(18) . . ? C38 C39 C43 115.97(16) . . ? C40 C39 H39 107.4 . . ? C38 C39 H39 107.4 . . ? C43 C39 H39 107.4 . . ? C41 C40 C39 105.73(16) . . ? C41 C40 H40A 110.6 . . ? C39 C40 H40A 110.6 . . ? C41 C40 H40B 110.6 . . ? C39 C40 H40B 110.6 . . ? H40A C40 H40B 108.7 . . ? C40 C41 C42 109.00(17) . . ? C40 C41 C44 108.37(18) . . ? C42 C41 C44 116.82(16) . . ? C40 C41 H41 107.4 . . ? C42 C41 H41 107.4 . . ? C44 C41 H41 107.4 . . ? N6 C42 C41 115.17(16) . . ? N6 C42 H42A 108.5 . . ? C41 C42 H42A 108.5 . . ? N6 C42 H42B 108.5 . . ? C41 C42 H42B 108.5 . . ? H42A C42 H42B 107.5 . . ? N7 C43 C39 115.81(17) . . ? N7 C43 H43A 108.3 . . ? C39 C43 H43A 108.3 . . ? N7 C43 H43B 108.3 . . ? C39 C43 H43B 108.3 . . ? H43A C43 H43B 107.4 . . ? N7 C44 C45 110.09(16) . . ? N7 C44 C41 111.64(16) . . ? C45 C44 C41 115.48(17) . . ? N7 C44 H44 106.3 . . ? C45 C44 H44 106.3 . . ? C41 C44 H44 106.3 . . ? C44 C45 C46 110.80(18) . . ? C44 C45 H45A 109.5 . . ? C46 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C46 C45 H45B 109.5 . . ? H45A C45 H45B 108.1 . . ? C45 C46 C47 109.84(18) . . ? C45 C46 H46A 109.7 . . ? C47 C46 H46A 109.7 . . ? C45 C46 H46B 109.7 . . ? C47 C46 H46B 109.7 . . ? H46A C46 H46B 108.2 . . ? C48 C47 C46 111.66(18) . . ? C48 C47 H47A 109.3 . . ? C46 C47 H47A 109.3 . . ? C48 C47 H47B 109.3 . . ? C46 C47 H47B 109.3 . . ? H47A C47 H47B 107.9 . . ? N7 C48 C47 113.24(17) . . ? N7 C48 H48A 108.9 . . ? C47 C48 H48A 108.9 . . ? N7 C48 H48B 108.9 . . ? C47 C48 H48B 108.9 . . ? H48A C48 H48B 107.7 . . ? 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 -70.85(12) . . . . ? N3 Mg1 Si1 N1 134.93(11) . . . . ? Si5 Mg1 Si1 N1 107.98(10) . . . . ? Si3 Mg1 Si1 N1 -79.56(9) . . . . ? Si2 Mg1 Si1 N1 -0.68(9) . . . . ? Si4 Mg1 Si1 N1 -45.53(12) . . . . ? Si6 Mg1 Si1 N1 162.48(10) . . . . ? N1 Mg1 Si1 C1 171.94(12) . . . . ? N2 Mg1 Si1 C1 101.09(11) . . . . ? N3 Mg1 Si1 C1 -53.12(9) . . . . ? Si5 Mg1 Si1 C1 -80.08(8) . . . . ? Si3 Mg1 Si1 C1 92.39(8) . . . . ? Si2 Mg1 Si1 C1 171.26(8) . . . . ? Si4 Mg1 Si1 C1 126.42(11) . . . . ? Si6 Mg1 Si1 C1 -25.57(8) . . . . ? N1 Mg1 Si1 C2 -86.11(13) . . . . ? N2 Mg1 Si1 C2 -156.96(11) . . . . ? N3 Mg1 Si1 C2 48.83(11) . . . . ? Si5 Mg1 Si1 C2 21.87(10) . . . . ? Si3 Mg1 Si1 C2 -165.66(9) . . . . ? Si2 Mg1 Si1 C2 -86.78(9) . . . . ? Si4 Mg1 Si1 C2 -131.63(11) . . . . ? Si6 Mg1 Si1 C2 76.38(10) . . . . ? N1 Mg1 Si1 C3 71.17(14) . . . . ? N2 Mg1 Si1 C3 0.32(14) . . . . ? N3 Mg1 Si1 C3 -153.90(12) . . . . ? Si5 Mg1 Si1 C3 179.15(11) . . . . ? Si3 Mg1 Si1 C3 -8.38(11) . . . . ? Si2 Mg1 Si1 C3 70.49(11) . . . . ? Si4 Mg1 Si1 C3 25.64(14) . . . . ? Si6 Mg1 Si1 C3 -126.34(11) . . . . ? N2 Mg1 Si2 N1 137.28(11) . . . . ? N3 Mg1 Si2 N1 -69.77(12) . . . . ? Si5 Mg1 Si2 N1 -80.08(10) . . . . ? Si3 Mg1 Si2 N1 110.95(10) . . . . ? Si1 Mg1 Si2 N1 0.69(9) . . . . ? Si4 Mg1 Si2 N1 164.96(10) . . . . ? Si6 Mg1 Si2 N1 -44.36(11) . . . . ? N1 Mg1 Si2 C6 171.74(12) . . . . ? N2 Mg1 Si2 C6 -50.98(9) . . . . ? N3 Mg1 Si2 C6 101.97(10) . . . . ? Si5 Mg1 Si2 C6 91.66(8) . . . . ? Si3 Mg1 Si2 C6 -77.31(8) . . . . ? Si1 Mg1 Si2 C6 172.43(8) . . . . ? Si4 Mg1 Si2 C6 -23.30(8) . . . . ? Si6 Mg1 Si2 C6 127.38(10) . . . . ? N1 Mg1 Si2 C5 -85.75(14) . . . . ? N2 Mg1 Si2 C5 51.53(11) . . . . ? N3 Mg1 Si2 C5 -155.52(12) . . . . ? Si5 Mg1 Si2 C5 -165.83(10) . . . . ? Si3 Mg1 Si2 C5 25.20(10) . . . . ? Si1 Mg1 Si2 C5 -85.06(10) . . . . ? Si4 Mg1 Si2 C5 79.21(10) . . . . ? Si6 Mg1 Si2 C5 -130.10(11) . . . . ? N1 Mg1 Si2 C4 72.45(15) . . . . ? N2 Mg1 Si2 C4 -150.27(12) . . . . ? N3 Mg1 Si2 C4 2.68(14) . . . . ? Si5 Mg1 Si2 C4 -7.63(12) . . . . ? Si3 Mg1 Si2 C4 -176.60(11) . . . . ? Si1 Mg1 Si2 C4 73.14(11) . . . . ? Si4 Mg1 Si2 C4 -122.59(11) . . . . ? Si6 Mg1 Si2 C4 28.10(14) . . . . ? N1 Mg1 Si3 N2 138.68(11) . . . . ? N3 Mg1 Si3 N2 -66.62(12) . . . . ? Si5 Mg1 Si3 N2 -35.47(12) . . . . ? Si1 Mg1 Si3 N2 166.70(10) . . . . ? Si2 Mg1 Si3 N2 112.62(10) . . . . ? Si4 Mg1 Si3 N2 1.01(9) . . . . ? Si6 Mg1 Si3 N2 -77.41(10) . . . . ? N1 Mg1 Si3 C7 -53.57(9) . . . . ? N2 Mg1 Si3 C7 167.75(12) . . . . ? N3 Mg1 Si3 C7 101.13(11) . . . . ? Si5 Mg1 Si3 C7 132.28(11) . . . . ? Si1 Mg1 Si3 C7 -25.55(8) . . . . ? Si2 Mg1 Si3 C7 -79.63(8) . . . . ? Si4 Mg1 Si3 C7 168.77(8) . . . . ? Si6 Mg1 Si3 C7 90.34(8) . . . . ? N1 Mg1 Si3 C9 -153.61(11) . . . . ? N2 Mg1 Si3 C9 67.71(13) . . . . ? N3 Mg1 Si3 C9 1.08(13) . . . . ? Si5 Mg1 Si3 C9 32.24(14) . . . . ? Si1 Mg1 Si3 C9 -125.59(10) . . . . ? Si2 Mg1 Si3 C9 -179.68(10) . . . . ? Si4 Mg1 Si3 C9 68.72(10) . . . . ? Si6 Mg1 Si3 C9 -9.71(10) . . . . ? N1 Mg1 Si3 C8 48.24(10) . . . . ? N2 Mg1 Si3 C8 -90.44(13) . . . . ? N3 Mg1 Si3 C8 -157.07(11) . . . . ? Si5 Mg1 Si3 C8 -125.91(11) . . . . ? Si1 Mg1 Si3 C8 76.26(9) . . . . ? Si2 Mg1 Si3 C8 22.18(9) . . . . ? Si4 Mg1 Si3 C8 -89.43(9) . . . . ? Si6 Mg1 Si3 C8 -167.85(9) . . . . ? N1 Mg1 Si4 N2 -69.42(12) . . . . ? N3 Mg1 Si4 N2 138.19(11) . . . . ? Si5 Mg1 Si4 N2 166.48(10) . . . . ? Si3 Mg1 Si4 N2 -1.03(10) . . . . ? Si1 Mg1 Si4 N2 -41.34(12) . . . . ? Si2 Mg1 Si4 N2 -79.12(10) . . . . ? Si6 Mg1 Si4 N2 111.94(10) . . . . ? N1 Mg1 Si4 C12 106.53(10) . . . . ? N2 Mg1 Si4 C12 175.95(12) . . . . ? N3 Mg1 Si4 C12 -45.86(9) . . . . ? Si5 Mg1 Si4 C12 -17.57(7) . . . . ? Si3 Mg1 Si4 C12 174.92(7) . . . . ? Si1 Mg1 Si4 C12 134.60(10) . . . . ? Si2 Mg1 Si4 C12 96.82(7) . . . . ? Si6 Mg1 Si4 C12 -72.12(7) . . . . ? N1 Mg1 Si4 C11 -152.55(11) . . . . ? N2 Mg1 Si4 C11 -83.13(14) . . . . ? N3 Mg1 Si4 C11 55.06(11) . . . . ? Si5 Mg1 Si4 C11 83.35(10) . . . . ? Si3 Mg1 Si4 C11 -84.16(10) . . . . ? Si1 Mg1 Si4 C11 -124.48(12) . . . . ? Si2 Mg1 Si4 C11 -162.25(10) . . . . ? Si6 Mg1 Si4 C11 28.81(10) . . . . ? N1 Mg1 Si4 C10 4.12(12) . . . . ? N2 Mg1 Si4 C10 73.54(13) . . . . ? N3 Mg1 Si4 C10 -148.26(10) . . . . ? Si5 Mg1 Si4 C10 -119.97(9) . . . . ? Si3 Mg1 Si4 C10 72.51(9) . . . . ? Si1 Mg1 Si4 C10 32.20(13) . . . . ? Si2 Mg1 Si4 C10 -5.58(10) . . . . ? Si6 Mg1 Si4 C10 -174.52(9) . . . . ? N1 Mg1 Si5 N3 136.36(11) . . . . ? N2 Mg1 Si5 N3 -71.81(12) . . . . ? Si3 Mg1 Si5 N3 -49.49(12) . . . . ? Si1 Mg1 Si5 N3 109.35(10) . . . . ? Si2 Mg1 Si5 N3 163.94(10) . . . . ? Si4 Mg1 Si5 N3 -80.47(10) . . . . ? Si6 Mg1 Si5 N3 0.03(10) . . . . ? N1 Mg1 Si5 C13 -58.04(9) . . . . ? N2 Mg1 Si5 C13 93.80(10) . . . . ? N3 Mg1 Si5 C13 165.61(12) . . . . ? Si3 Mg1 Si5 C13 116.12(11) . . . . ? Si1 Mg1 Si5 C13 -85.04(8) . . . . ? Si2 Mg1 Si5 C13 -30.45(8) . . . . ? Si4 Mg1 Si5 C13 85.14(8) . . . . ? Si6 Mg1 Si5 C13 165.63(8) . . . . ? N1 Mg1 Si5 C15 -159.61(11) . . . . ? N2 Mg1 Si5 C15 -7.78(13) . . . . ? N3 Mg1 Si5 C15 64.03(14) . . . . ? Si3 Mg1 Si5 C15 14.55(14) . . . . ? Si1 Mg1 Si5 C15 173.39(10) . . . . ? Si2 Mg1 Si5 C15 -132.02(10) . . . . ? Si4 Mg1 Si5 C15 -16.44(11) . . . . ? Si6 Mg1 Si5 C15 64.06(10) . . . . ? N1 Mg1 Si5 C14 44.03(11) . . . . ? N2 Mg1 Si5 C14 -164.14(11) . . . . ? N3 Mg1 Si5 C14 -92.33(13) . . . . ? Si3 Mg1 Si5 C14 -141.82(11) . . . . ? Si1 Mg1 Si5 C14 17.02(9) . . . . ? Si2 Mg1 Si5 C14 71.61(9) . . . . ? Si4 Mg1 Si5 C14 -172.80(9) . . . . ? Si6 Mg1 Si5 C14 -92.30(9) . . . . ? N1 Mg1 Si6 N3 -69.18(12) . . . . ? N2 Mg1 Si6 N3 135.59(12) . . . . ? Si5 Mg1 Si6 N3 -0.03(10) . . . . ? Si3 Mg1 Si6 N3 163.64(11) . . . . ? Si1 Mg1 Si6 N3 -80.40(10) . . . . ? Si2 Mg1 Si6 N3 -42.77(12) . . . . ? Si4 Mg1 Si6 N3 109.49(10) . . . . ? N1 Mg1 Si6 C17 99.65(11) . . . . ? N2 Mg1 Si6 C17 -55.58(9) . . . . ? N3 Mg1 Si6 C17 168.83(13) . . . . ? Si5 Mg1 Si6 C17 168.81(8) . . . . ? Si3 Mg1 Si6 C17 -27.53(8) . . . . ? Si1 Mg1 Si6 C17 88.44(8) . . . . ? Si2 Mg1 Si6 C17 126.06(10) . . . . ? Si4 Mg1 Si6 C17 -81.68(8) . . . . ? N1 Mg1 Si6 C18 -158.96(11) . . . . ? N2 Mg1 Si6 C18 45.81(11) . . . . ? N3 Mg1 Si6 C18 -89.78(14) . . . . ? Si5 Mg1 Si6 C18 -89.80(9) . . . . ? Si3 Mg1 Si6 C18 73.86(9) . . . . ? Si1 Mg1 Si6 C18 -170.17(9) . . . . ? Si2 Mg1 Si6 C18 -132.55(11) . . . . ? Si4 Mg1 Si6 C18 19.71(9) . . . . ? N1 Mg1 Si6 C16 -1.99(13) . . . . ? N2 Mg1 Si6 C16 -157.22(11) . . . . ? N3 Mg1 Si6 C16 67.19(14) . . . . ? Si5 Mg1 Si6 C16 67.16(10) . . . . ? Si3 Mg1 Si6 C16 -129.17(10) . . . . ? Si1 Mg1 Si6 C16 -13.21(10) . . . . ? Si2 Mg1 Si6 C16 24.42(13) . . . . ? Si4 Mg1 Si6 C16 176.68(10) . . . . ? C6 Si2 N1 Si1 172.67(11) . . . . ? C5 Si2 N1 Si1 -65.81(15) . . . . ? C4 Si2 N1 Si1 54.44(15) . . . . ? Mg1 Si2 N1 Si1 -178.73(17) . . . . ? C6 Si2 N1 Mg1 -8.60(13) . . . . ? C5 Si2 N1 Mg1 112.92(12) . . . . ? C4 Si2 N1 Mg1 -126.83(12) . . . . ? C1 Si1 N1 Si2 170.23(11) . . . . ? C2 Si1 N1 Si2 -69.54(14) . . . . ? C3 Si1 N1 Si2 50.72(15) . . . . ? Mg1 Si1 N1 Si2 178.74(17) . . . . ? C1 Si1 N1 Mg1 -8.51(13) . . . . ? C2 Si1 N1 Mg1 111.72(12) . . . . ? C3 Si1 N1 Mg1 -128.02(11) . . . . ? N2 Mg1 N1 Si2 -50.46(12) . . . . ? N3 Mg1 N1 Si2 128.28(9) . . . . ? Si5 Mg1 N1 Si2 106.34(8) . . . . ? Si3 Mg1 N1 Si2 -71.60(9) . . . . ? Si1 Mg1 N1 Si2 -178.79(16) . . . . ? Si4 Mg1 N1 Si2 -20.24(13) . . . . ? Si6 Mg1 N1 Si2 157.90(6) . . . . ? N2 Mg1 N1 Si1 128.33(9) . . . . ? N3 Mg1 N1 Si1 -52.93(12) . . . . ? Si5 Mg1 N1 Si1 -74.87(9) . . . . ? Si3 Mg1 N1 Si1 107.19(8) . . . . ? Si2 Mg1 N1 Si1 178.79(16) . . . . ? Si4 Mg1 N1 Si1 158.55(6) . . . . ? Si6 Mg1 N1 Si1 -23.31(13) . . . . ? C7 Si3 N2 Si4 169.00(11) . . . . ? C9 Si3 N2 Si4 49.86(14) . . . . ? C8 Si3 N2 Si4 -71.10(14) . . . . ? Mg1 Si3 N2 Si4 -178.11(18) . . . . ? C7 Si3 N2 Mg1 -12.90(13) . . . . ? C9 Si3 N2 Mg1 -132.03(10) . . . . ? C8 Si3 N2 Mg1 107.01(11) . . . . ? C12 Si4 N2 Si3 173.79(11) . . . . ? C11 Si4 N2 Si3 -66.90(14) . . . . ? C10 Si4 N2 Si3 52.99(14) . . . . ? Mg1 Si4 N2 Si3 178.09(18) . . . . ? C12 Si4 N2 Mg1 -4.30(13) . . . . ? C11 Si4 N2 Mg1 115.01(12) . . . . ? C10 Si4 N2 Mg1 -125.10(11) . . . . ? N1 Mg1 N2 Si3 -48.83(12) . . . . ? N3 Mg1 N2 Si3 132.44(9) . . . . ? Si5 Mg1 N2 Si3 163.75(6) . . . . ? Si1 Mg1 N2 Si3 -17.87(13) . . . . ? Si2 Mg1 N2 Si3 -70.17(9) . . . . ? Si4 Mg1 N2 Si3 -178.20(17) . . . . ? Si6 Mg1 N2 Si3 110.48(8) . . . . ? N1 Mg1 N2 Si4 129.36(9) . . . . ? N3 Mg1 N2 Si4 -49.37(12) . . . . ? Si5 Mg1 N2 Si4 -18.05(13) . . . . ? Si3 Mg1 N2 Si4 178.20(17) . . . . ? Si1 Mg1 N2 Si4 160.33(6) . . . . ? Si2 Mg1 N2 Si4 108.02(9) . . . . ? Si6 Mg1 N2 Si4 -71.32(9) . . . . ? C13 Si5 N3 Si6 164.73(11) . . . . ? C15 Si5 N3 Si6 44.10(14) . . . . ? C14 Si5 N3 Si6 -75.29(14) . . . . ? Mg1 Si5 N3 Si6 -179.95(18) . . . . ? C13 Si5 N3 Mg1 -15.32(13) . . . . ? C15 Si5 N3 Mg1 -135.95(10) . . . . ? C14 Si5 N3 Mg1 104.66(12) . . . . ? C17 Si6 N3 Si5 168.15(12) . . . . ? C18 Si6 N3 Si5 -72.44(14) . . . . ? C16 Si6 N3 Si5 48.52(14) . . . . ? Mg1 Si6 N3 Si5 179.95(18) . . . . ? C17 Si6 N3 Mg1 -11.80(14) . . . . ? C18 Si6 N3 Mg1 107.61(12) . . . . ? C16 Si6 N3 Mg1 -131.43(10) . . . . ? N1 Mg1 N3 Si5 -51.21(12) . . . . ? N2 Mg1 N3 Si5 127.53(9) . . . . ? Si3 Mg1 N3 Si5 157.63(6) . . . . ? Si1 Mg1 N3 Si5 -73.65(9) . . . . ? Si2 Mg1 N3 Si5 -21.33(13) . . . . ? Si4 Mg1 N3 Si5 106.52(9) . . . . ? Si6 Mg1 N3 Si5 -179.95(17) . . . . ? N1 Mg1 N3 Si6 128.74(10) . . . . ? N2 Mg1 N3 Si6 -52.51(12) . . . . ? Si5 Mg1 N3 Si6 179.95(17) . . . . ? Si3 Mg1 N3 Si6 -22.42(14) . . . . ? Si1 Mg1 N3 Si6 106.30(9) . . . . ? Si2 Mg1 N3 Si6 158.62(6) . . . . ? Si4 Mg1 N3 Si6 -73.52(9) . . . . ? N5 Li1 N4 C19 -175.32(14) . . . . ? N6 Li1 N4 C19 -37.2(2) . . . . ? N7 Li1 N4 C19 67.9(3) . . . . ? N5 Li1 N4 C27 -55.46(16) . . . . ? N6 Li1 N4 C27 82.63(19) . . . . ? N7 Li1 N4 C27 -172.3(2) . . . . ? N5 Li1 N4 C23 66.83(16) . . . . ? N6 Li1 N4 C23 -155.08(17) . . . . ? N7 Li1 N4 C23 -50.0(3) . . . . ? N4 Li1 N5 C29 54.95(17) . . . . ? N6 Li1 N5 C29 -63.0(3) . . . . ? N7 Li1 N5 C29 -168.00(15) . . . . ? N4 Li1 N5 C33 -179.44(15) . . . . ? N6 Li1 N5 C33 62.6(3) . . . . ? N7 Li1 N5 C33 -42.4(2) . . . . ? N4 Li1 N5 C28 -63.87(15) . . . . ? N6 Li1 N5 C28 178.2(2) . . . . ? N7 Li1 N5 C28 73.18(18) . . . . ? N5 Li1 N6 C42 -171.9(2) . . . . ? N4 Li1 N6 C42 81.02(19) . . . . ? N7 Li1 N6 C42 -55.75(15) . . . . ? N5 Li1 N6 C34 68.9(3) . . . . ? N4 Li1 N6 C34 -38.2(2) . . . . ? N7 Li1 N6 C34 -174.96(13) . . . . ? N5 Li1 N6 C38 -49.6(3) . . . . ? N4 Li1 N6 C38 -156.65(16) . . . . ? N7 Li1 N6 C38 66.58(15) . . . . ? N5 Li1 N7 C43 73.86(18) . . . . ? N4 Li1 N7 C43 179.7(2) . . . . ? N6 Li1 N7 C43 -63.62(14) . . . . ? N5 Li1 N7 C48 -41.1(2) . . . . ? N4 Li1 N7 C48 64.8(3) . . . . ? N6 Li1 N7 C48 -178.55(14) . . . . ? N5 Li1 N7 C44 -167.46(15) . . . . ? N4 Li1 N7 C44 -61.6(3) . . . . ? N6 Li1 N7 C44 55.06(16) . . . . ? C27 N4 C19 C20 73.9(2) . . . . ? C23 N4 C19 C20 -50.7(2) . . . . ? Li1 N4 C19 C20 -166.75(18) . . . . ? N4 C19 C20 C21 56.8(3) . . . . ? C19 C20 C21 C22 -56.8(3) . . . . ? C20 C21 C22 C23 55.9(3) . . . . ? C19 N4 C23 C24 173.70(16) . . . . ? C27 N4 C23 C24 50.2(2) . . . . ? Li1 N4 C23 C24 -70.48(19) . . . . ? C19 N4 C23 C22 47.2(2) . . . . ? C27 N4 C23 C22 -76.3(2) . . . . ? Li1 N4 C23 C22 163.05(19) . . . . ? C21 C22 C23 N4 -52.2(3) . . . . ? C21 C22 C23 C24 -178.25(19) . . . . ? N4 C23 C24 C28 63.1(2) . . . . ? C22 C23 C24 C28 -168.71(18) . . . . ? N4 C23 C24 C25 -60.3(2) . . . . ? C22 C23 C24 C25 67.8(2) . . . . ? C28 C24 C25 C26 -62.3(2) . . . . ? C23 C24 C25 C26 65.2(2) . . . . ? C24 C25 C26 C29 66.3(2) . . . . ? C24 C25 C26 C27 -61.5(2) . . . . ? C19 N4 C27 C26 -172.44(16) . . . . ? C23 N4 C27 C26 -49.2(2) . . . . ? Li1 N4 C27 C26 70.0(2) . . . . ? C29 C26 C27 N4 -67.8(2) . . . . ? C25 C26 C27 N4 55.4(2) . . . . ? C29 N5 C28 C24 -48.8(2) . . . . ? C33 N5 C28 C24 -165.33(17) . . . . ? Li1 N5 C28 C24 73.7(2) . . . . ? C25 C24 C28 N5 56.1(2) . . . . ? C23 C24 C28 N5 -68.2(2) . . . . ? C33 N5 C29 C26 167.63(17) . . . . ? C28 N5 C29 C26 51.4(2) . . . . ? Li1 N5 C29 C26 -63.1(2) . . . . ? C33 N5 C29 C30 -62.8(2) . . . . ? C28 N5 C29 C30 -179.07(17) . . . . ? Li1 N5 C29 C30 66.5(2) . . . . ? C27 C26 C29 N5 61.4(2) . . . . ? C25 C26 C29 N5 -62.4(2) . . . . ? C27 C26 C29 C30 -65.4(3) . . . . ? C25 C26 C29 C30 170.83(17) . . . . ? N5 C29 C30 C31 62.4(2) . . . . ? C26 C29 C30 C31 -169.43(18) . . . . ? C29 C30 C31 C32 -54.6(2) . . . . ? C30 C31 C32 C33 50.2(2) . . . . ? C29 N5 C33 C32 59.1(2) . . . . ? C28 N5 C33 C32 177.05(16) . . . . ? Li1 N5 C33 C32 -70.4(2) . . . . ? C31 C32 C33 N5 -54.0(2) . . . . ? C42 N6 C34 C35 76.5(2) . . . . ? C38 N6 C34 C35 -47.7(2) . . . . ? Li1 N6 C34 C35 -164.63(17) . . . . ? N6 C34 C35 C36 54.6(2) . . . . ? C34 C35 C36 C37 -57.5(2) . . . . ? C35 C36 C37 C38 58.7(2) . . . . ? C42 N6 C38 C39 50.1(2) . . . . ? C34 N6 C38 C39 173.31(15) . . . . ? Li1 N6 C38 C39 -70.79(19) . . . . ? C42 N6 C38 C37 -76.7(2) . . . . ? C34 N6 C38 C37 46.5(2) . . . . ? Li1 N6 C38 C37 162.38(17) . . . . ? C36 C37 C38 N6 -54.6(2) . . . . ? C36 C37 C38 C39 179.06(17) . . . . ? N6 C38 C39 C40 -61.0(2) . . . . ? C37 C38 C39 C40 67.4(2) . . . . ? N6 C38 C39 C43 62.5(2) . . . . ? C37 C38 C39 C43 -169.12(17) . . . . ? C38 C39 C40 C41 66.2(2) . . . . ? C43 C39 C40 C41 -61.5(2) . . . . ? C39 C40 C41 C42 -61.3(2) . . . . ? C39 C40 C41 C44 66.8(2) . . . . ? C34 N6 C42 C41 -171.58(16) . . . . ? C38 N6 C42 C41 -48.4(2) . . . . ? Li1 N6 C42 C41 71.63(19) . . . . ? C40 C41 C42 N6 54.7(2) . . . . ? C44 C41 C42 N6 -68.5(2) . . . . ? C48 N7 C43 C39 -165.23(16) . . . . ? C44 N7 C43 C39 -48.9(2) . . . . ? Li1 N7 C43 C39 73.77(19) . . . . ? C40 C39 C43 N7 55.0(2) . . . . ? C38 C39 C43 N7 -69.1(2) . . . . ? C43 N7 C44 C45 -178.43(17) . . . . ? C48 N7 C44 C45 -62.5(2) . . . . ? Li1 N7 C44 C45 67.8(2) . . . . ? C43 N7 C44 C41 51.9(2) . . . . ? C48 N7 C44 C41 167.91(16) . . . . ? Li1 N7 C44 C41 -61.8(2) . . . . ? C40 C41 C44 N7 -63.3(2) . . . . ? C42 C41 C44 N7 60.2(2) . . . . ? C40 C41 C44 C45 169.95(17) . . . . ? C42 C41 C44 C45 -66.5(2) . . . . ? N7 C44 C45 C46 62.6(2) . . . . ? C41 C44 C45 C46 -169.86(17) . . . . ? C44 C45 C46 C47 -55.1(2) . . . . ? C45 C46 C47 C48 50.0(2) . . . . ? C43 N7 C48 C47 176.47(16) . . . . ? C44 N7 C48 C47 58.5(2) . . . . ? Li1 N7 C48 C47 -71.9(2) . . . . ? C46 C47 C48 N7 -53.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.223 _refine_diff_density_min -0.215 _refine_diff_density_rms 0.037 #===END #----------------------------------------------------- #----------COMPOUND 1 toluene solvated version-------- #----------------------------------------------------- data_pgagem13a _database_code_depnum_ccdc_archive 'CCDC 808243' #TrackingRef '- 7forpaper.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H114 Li Mg N7 Si6' _chemical_formula_weight 1073.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.2800(5) _cell_length_b 17.3017(5) _cell_length_c 22.0598(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.512(5) _cell_angle_gamma 90.00 _cell_volume 6595.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 11224 _cell_measurement_theta_min 4.00 _cell_measurement_theta_max 73.28 _exptl_crystal_description fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.081 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 1.557 _exptl_absorpt_correction_T_min 0.6019 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 65479 _diffrn_reflns_av_R_equivalents 0.0599 _diffrn_reflns_av_sigmaI/netI 0.1303 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 6.52 _diffrn_reflns_theta_max 67.50 _reflns_number_total 21188 _reflns_number_gt 11148 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.008(19) _chemical_absolute_configuration ad _refine_ls_number_reflns 21188 _refine_ls_number_parameters 1290 _refine_ls_number_restraints 733 _refine_ls_R_factor_all 0.1122 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1257 _refine_ls_wR_factor_gt 0.1098 _refine_ls_goodness_of_fit_ref 0.835 _refine_ls_restrained_S_all 0.836 _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 0.22751(10) 0.90892(10) 1.00029(8) 0.0366(4) Uani 1 1 d . . . Mg2 Mg 0.73412(10) 0.48751(9) 0.50515(7) 0.0368(4) Uani 1 1 d . . . Li1 Li 0.2159(6) 0.4657(5) 0.7424(4) 0.049(3) Uani 1 1 d . . . Li2 Li 0.7116(5) 0.9330(5) 0.7555(4) 0.042(2) Uani 1 1 d . . . Si1 Si 0.31786(9) 0.85605(9) 1.12007(7) 0.0428(4) Uani 1 1 d . . . Si2 Si 0.37010(10) 0.79002(10) 1.00169(7) 0.0494(4) Uani 1 1 d . . . Si3 Si 0.14972(10) 0.88951(9) 0.86791(7) 0.0461(4) Uani 1 1 d . . . Si4 Si 0.10166(9) 0.78027(9) 0.96599(7) 0.0446(4) Uani 1 1 d . . . Si5 Si 0.29491(10) 1.08155(9) 1.02232(7) 0.0474(4) Uani 1 1 d . . . Si6 Si 0.12579(10) 1.05714(9) 1.03351(7) 0.0503(5) Uani 1 1 d . . . Si7 Si 0.81263(10) 0.31916(9) 0.48727(8) 0.0484(4) Uani 1 1 d . . . Si8 Si 0.64181(10) 0.33030(9) 0.47655(7) 0.0447(4) Uani 1 1 d . . . Si9 Si 0.60360(9) 0.61291(9) 0.53818(7) 0.0399(4) Uani 1 1 d . . . Si10 Si 0.65999(10) 0.50672(9) 0.63620(7) 0.0430(4) Uani 1 1 d . . . Si11 Si 0.81549(9) 0.54408(9) 0.38354(7) 0.0434(4) Uani 1 1 d . . . Si12 Si 0.86920(9) 0.61420(10) 0.50031(7) 0.0471(4) Uani 1 1 d . . . N1 N 0.3110(2) 0.8474(2) 1.04303(18) 0.0380(11) Uani 1 1 d . . . N2 N 0.1559(2) 0.8559(2) 0.94069(18) 0.0394(11) Uani 1 1 d . . . N3 N 0.2166(3) 1.0235(2) 1.01984(18) 0.0409(12) Uani 1 1 d . . . N4 N 0.7300(2) 0.3718(2) 0.48921(18) 0.0408(11) Uani 1 1 d . . . N5 N 0.6623(2) 0.5407(2) 0.56444(17) 0.0347(10) Uani 1 1 d . . . N6 N 0.8112(2) 0.5520(2) 0.45986(18) 0.0379(11) Uani 1 1 d . . . N7 N 0.2316(3) 0.4230(3) 0.6491(2) 0.0587(14) Uani 1 1 d U . . N8 N 0.1231(3) 0.5376(3) 0.6994(2) 0.0614(15) Uani 1 1 d U . . N9 N 0.2878(3) 0.5334(3) 0.8101(3) 0.0720(17) Uani 1 1 d U . . N10 N 0.2225(4) 0.3758(4) 0.8098(3) 0.0820(18) Uani 1 1 d U . . N11 N 0.7953(3) 0.8539(3) 0.7149(2) 0.0548(13) Uani 1 1 d U . . N12 N 0.7480(3) 1.0141(3) 0.6806(2) 0.0563(14) Uani 1 1 d U . . N13 N 0.6044(3) 0.8742(3) 0.7854(2) 0.0526(13) Uani 1 1 d U . . N14 N 0.7055(3) 0.9931(3) 0.8447(2) 0.0576(14) Uani 1 1 d U . . C1 C 0.4073(3) 0.9082(4) 1.1466(2) 0.0584(17) Uani 1 1 d . . . H1A H 0.4528 0.8758 1.1395 0.088 Uiso 1 1 calc R . . H1B H 0.4033 0.9193 1.1901 0.088 Uiso 1 1 calc R . . H1C H 0.4125 0.9568 1.1242 0.088 Uiso 1 1 calc R . . C2 C 0.3188(4) 0.7592(3) 1.1597(3) 0.0593(18) Uani 1 1 d . . . H2A H 0.2684 0.7339 1.1541 0.089 Uiso 1 1 calc R . . H2B H 0.3289 0.7667 1.2030 0.089 Uiso 1 1 calc R . . H2C H 0.3594 0.7266 1.1424 0.089 Uiso 1 1 calc R . . C3 C 0.2347(3) 0.9112(3) 1.1526(2) 0.0523(16) Uani 1 1 d . . . H3A H 0.2312 0.9620 1.1331 0.078 Uiso 1 1 calc R . . H3B H 0.2428 0.9179 1.1963 0.078 Uiso 1 1 calc R . . H3C H 0.1866 0.8826 1.1453 0.078 Uiso 1 1 calc R . . C4 C 0.4748(3) 0.8020(4) 1.0188(3) 0.078(2) Uani 1 1 d . . . H4A H 0.4900 0.8556 1.0109 0.118 Uiso 1 1 calc R . . H4B H 0.5048 0.7673 0.9929 0.118 Uiso 1 1 calc R . . H4C H 0.4847 0.7895 1.0614 0.118 Uiso 1 1 calc R . . C5 C 0.3500(4) 0.6834(4) 1.0077(3) 0.076(2) Uiso 1 1 d . . . H5A H 0.3539 0.6674 1.0502 0.115 Uiso 1 1 calc R . . H5B H 0.3879 0.6548 0.9837 0.115 Uiso 1 1 calc R . . H5C H 0.2977 0.6726 0.9923 0.115 Uiso 1 1 calc R . . C6 C 0.3603(3) 0.8114(3) 0.9186(2) 0.0534(16) Uani 1 1 d . . . H6A H 0.3076 0.7991 0.9049 0.080 Uiso 1 1 calc R . . H6B H 0.3974 0.7799 0.8960 0.080 Uiso 1 1 calc R . . H6C H 0.3708 0.8662 0.9114 0.080 Uiso 1 1 calc R . . C7 C 0.0508(3) 0.9263(4) 0.8459(3) 0.0645(19) Uani 1 1 d . . . H7A H 0.0147 0.8827 0.8429 0.097 Uiso 1 1 calc R . . H7B H 0.0535 0.9525 0.8065 0.097 Uiso 1 1 calc R . . H7C H 0.0327 0.9628 0.8766 0.097 Uiso 1 1 calc R . . C8 C 0.2183(3) 0.9716(3) 0.8565(2) 0.0556(17) Uani 1 1 d . . . H8A H 0.2133 1.0084 0.8900 0.083 Uiso 1 1 calc R . . H8B H 0.2061 0.9976 0.8181 0.083 Uiso 1 1 calc R . . H8C H 0.2714 0.9518 0.8554 0.083 Uiso 1 1 calc R . . C9 C 0.1731(4) 0.8152(4) 0.8072(3) 0.071(2) Uani 1 1 d . . . H9A H 0.2275 0.7999 0.8110 0.106 Uiso 1 1 calc R . . H9B H 0.1638 0.8378 0.7671 0.106 Uiso 1 1 calc R . . H9C H 0.1400 0.7697 0.8124 0.106 Uiso 1 1 calc R . . C10 C 0.1209(4) 0.6857(3) 0.9266(3) 0.077(2) Uani 1 1 d . . . H10A H 0.0963 0.6862 0.8864 0.115 Uiso 1 1 calc R . . H10B H 0.0995 0.6432 0.9506 0.115 Uiso 1 1 calc R . . H10C H 0.1768 0.6785 0.9222 0.115 Uiso 1 1 calc R . . C11 C -0.0047(3) 0.7969(3) 0.9580(3) 0.0549(17) Uani 1 1 d . . . H11A H -0.0172 0.8492 0.9717 0.082 Uiso 1 1 calc R . . H11B H -0.0326 0.7591 0.9827 0.082 Uiso 1 1 calc R . . H11C H -0.0201 0.7909 0.9154 0.082 Uiso 1 1 calc R . . C12 C 0.1212(3) 0.7618(3) 1.0477(2) 0.0548(17) Uani 1 1 d . . . H12A H 0.1766 0.7521 1.0538 0.082 Uiso 1 1 calc R . . H12B H 0.0916 0.7166 1.0608 0.082 Uiso 1 1 calc R . . H12C H 0.1057 0.8070 1.0714 0.082 Uiso 1 1 calc R . . C13 C 0.3808(3) 1.0338(3) 0.9885(3) 0.0594(18) Uani 1 1 d . . . H13A H 0.3915 0.9854 1.0101 0.089 Uiso 1 1 calc R . . H13B H 0.4257 1.0681 0.9920 0.089 Uiso 1 1 calc R . . H13C H 0.3704 1.0227 0.9457 0.089 Uiso 1 1 calc R . . C14 C 0.3269(4) 1.1136(3) 1.1003(3) 0.0630(18) Uani 1 1 d . . . H14A H 0.2899 1.1514 1.1161 0.095 Uiso 1 1 calc R . . H14B H 0.3783 1.1373 1.0979 0.095 Uiso 1 1 calc R . . H14C H 0.3291 1.0688 1.1274 0.095 Uiso 1 1 calc R . . C15 C 0.2811(4) 1.1773(3) 0.9811(3) 0.0650(19) Uani 1 1 d . . . H15A H 0.2650 1.1674 0.9390 0.098 Uiso 1 1 calc R . . H15B H 0.3299 1.2061 0.9814 0.098 Uiso 1 1 calc R . . H15C H 0.2411 1.2077 1.0014 0.098 Uiso 1 1 calc R . . C16 C 0.1215(4) 1.1292(3) 1.0972(2) 0.0564(17) Uani 1 1 d . . . H16A H 0.1417 1.1055 1.1345 0.085 Uiso 1 1 calc R . . H16B H 0.0678 1.1452 1.1033 0.085 Uiso 1 1 calc R . . H16C H 0.1529 1.1745 1.0870 0.085 Uiso 1 1 calc R . . C17 C 0.0804(4) 1.1033(4) 0.9649(3) 0.079(2) Uiso 1 1 d . . . H17A H 0.1104 1.1491 0.9535 0.118 Uiso 1 1 calc R . . H17B H 0.0272 1.1187 0.9741 0.118 Uiso 1 1 calc R . . H17C H 0.0800 1.0664 0.9312 0.118 Uiso 1 1 calc R . . C18 C 0.0574(3) 0.9788(4) 1.0566(3) 0.069(2) Uani 1 1 d . . . H18A H 0.0505 0.9423 1.0230 0.103 Uiso 1 1 calc R . . H18B H 0.0073 1.0016 1.0669 0.103 Uiso 1 1 calc R . . H18C H 0.0785 0.9515 1.0919 0.103 Uiso 1 1 calc R . . C19 C 0.8954(3) 0.3726(3) 0.5211(3) 0.0570(17) Uani 1 1 d . . . H19A H 0.9035 0.4207 0.4986 0.086 Uiso 1 1 calc R . . H19B H 0.9421 0.3407 0.5191 0.086 Uiso 1 1 calc R . . H19C H 0.8842 0.3847 0.5635 0.086 Uiso 1 1 calc R . . C20 C 0.8437(4) 0.2918(4) 0.4089(3) 0.0654(18) Uani 1 1 d . . . H20A H 0.8069 0.2544 0.3917 0.098 Uiso 1 1 calc R . . H20B H 0.8954 0.2685 0.4107 0.098 Uiso 1 1 calc R . . H20C H 0.8449 0.3380 0.3833 0.098 Uiso 1 1 calc R . . C21 C 0.8052(4) 0.2231(3) 0.5291(3) 0.0633(18) Uani 1 1 d . . . H21A H 0.7915 0.2326 0.5715 0.095 Uiso 1 1 calc R . . H21B H 0.8550 0.1962 0.5275 0.095 Uiso 1 1 calc R . . H21C H 0.7651 0.1911 0.5099 0.095 Uiso 1 1 calc R . . C22 C 0.5657(3) 0.4043(3) 0.4587(3) 0.0517(16) Uani 1 1 d . . . H22A H 0.5621 0.4411 0.4923 0.078 Uiso 1 1 calc R . . H22B H 0.5157 0.3786 0.4528 0.078 Uiso 1 1 calc R . . H22C H 0.5796 0.4320 0.4216 0.078 Uiso 1 1 calc R . . C23 C 0.6050(4) 0.2729(3) 0.5429(3) 0.0631(18) Uani 1 1 d . . . H23A H 0.6351 0.2251 0.5470 0.095 Uiso 1 1 calc R . . H23B H 0.5503 0.2601 0.5362 0.095 Uiso 1 1 calc R . . H23C H 0.6104 0.3036 0.5800 0.095 Uiso 1 1 calc R . . C24 C 0.6402(3) 0.2610(3) 0.4099(2) 0.0513(16) Uani 1 1 d . . . H24A H 0.6621 0.2865 0.3743 0.077 Uiso 1 1 calc R . . H24B H 0.5867 0.2457 0.4010 0.077 Uiso 1 1 calc R . . H24C H 0.6709 0.2151 0.4199 0.077 Uiso 1 1 calc R . . C25 C 0.6123(3) 0.6262(3) 0.4544(2) 0.0427(14) Uani 1 1 d . . . H25A H 0.6655 0.6411 0.4447 0.064 Uiso 1 1 calc R . . H25B H 0.5766 0.6669 0.4409 0.064 Uiso 1 1 calc R . . H25C H 0.5994 0.5777 0.4338 0.064 Uiso 1 1 calc R . . C26 C 0.6257(4) 0.7108(3) 0.5724(3) 0.0612(18) Uani 1 1 d . . . H26A H 0.6104 0.7112 0.6151 0.092 Uiso 1 1 calc R . . H26B H 0.5969 0.7508 0.5503 0.092 Uiso 1 1 calc R . . H26C H 0.6813 0.7212 0.5696 0.092 Uiso 1 1 calc R . . C27 C 0.4975(3) 0.5947(3) 0.5509(3) 0.0532(16) Uani 1 1 d . . . H27A H 0.4837 0.5434 0.5355 0.080 Uiso 1 1 calc R . . H27B H 0.4669 0.6340 0.5295 0.080 Uiso 1 1 calc R . . H27C H 0.4867 0.5974 0.5944 0.080 Uiso 1 1 calc R . . C28 C 0.6712(4) 0.5836(3) 0.6959(3) 0.0602(18) Uani 1 1 d . . . H28A H 0.7190 0.6126 0.6889 0.090 Uiso 1 1 calc R . . H28B H 0.6736 0.5593 0.7361 0.090 Uiso 1 1 calc R . . H28C H 0.6269 0.6188 0.6940 0.090 Uiso 1 1 calc R . . C29 C 0.5680(3) 0.4553(4) 0.6556(3) 0.0646(19) Uani 1 1 d . . . H29A H 0.5239 0.4897 0.6481 0.097 Uiso 1 1 calc R . . H29B H 0.5693 0.4403 0.6984 0.097 Uiso 1 1 calc R . . H29C H 0.5628 0.4089 0.6303 0.097 Uiso 1 1 calc R . . C30 C 0.7386(3) 0.4351(3) 0.6499(2) 0.0585(17) Uani 1 1 d . . . H30A H 0.7358 0.3945 0.6190 0.088 Uiso 1 1 calc R . . H30B H 0.7325 0.4121 0.6901 0.088 Uiso 1 1 calc R . . H30C H 0.7889 0.4611 0.6477 0.088 Uiso 1 1 calc R . . C31 C 0.8077(3) 0.6402(3) 0.3435(3) 0.0567(17) Uani 1 1 d . . . H31A H 0.7572 0.6634 0.3517 0.085 Uiso 1 1 calc R . . H31B H 0.8132 0.6324 0.2997 0.085 Uiso 1 1 calc R . . H31C H 0.8488 0.6747 0.3581 0.085 Uiso 1 1 calc R . . C32 C 0.7342(3) 0.4829(3) 0.3533(2) 0.0468(15) Uani 1 1 d . . . H32A H 0.7358 0.4320 0.3727 0.070 Uiso 1 1 calc R . . H32B H 0.7397 0.4768 0.3093 0.070 Uiso 1 1 calc R . . H32C H 0.6847 0.5080 0.3619 0.070 Uiso 1 1 calc R . . C33 C 0.9077(3) 0.4976(4) 0.3565(3) 0.0612(18) Uani 1 1 d . . . H33A H 0.9517 0.5313 0.3662 0.092 Uiso 1 1 calc R . . H33B H 0.9046 0.4897 0.3126 0.092 Uiso 1 1 calc R . . H33C H 0.9147 0.4476 0.3768 0.092 Uiso 1 1 calc R . . C34 C 0.9745(3) 0.6111(4) 0.4783(3) 0.070(2) Uani 1 1 d . . . H34A H 0.9930 0.5576 0.4797 0.105 Uiso 1 1 calc R . . H34B H 1.0050 0.6427 0.5066 0.105 Uiso 1 1 calc R . . H34C H 0.9802 0.6314 0.4371 0.105 Uiso 1 1 calc R . . C35 C 0.8686(3) 0.5922(3) 0.5832(2) 0.0555(17) Uani 1 1 d . . . H35A H 0.8161 0.5991 0.5988 0.083 Uiso 1 1 calc R . . H35B H 0.9041 0.6273 0.6045 0.083 Uiso 1 1 calc R . . H35C H 0.8852 0.5386 0.5898 0.083 Uiso 1 1 calc R . . C36 C 0.8402(4) 0.7192(3) 0.4939(3) 0.0652(19) Uani 1 1 d . . . H36A H 0.8496 0.7374 0.4526 0.098 Uiso 1 1 calc R . . H36B H 0.8710 0.7500 0.5226 0.098 Uiso 1 1 calc R . . H36C H 0.7852 0.7246 0.5033 0.098 Uiso 1 1 calc R . . C37 C 0.1771(5) 0.3108(5) 0.7778(4) 0.112(3) Uani 1 1 d U . . H37A H 0.1343 0.3347 0.7544 0.134 Uiso 1 1 calc R . . H37B H 0.2120 0.2858 0.7484 0.134 Uiso 1 1 calc R . . C38 C 0.1443(6) 0.2502(6) 0.8166(4) 0.140(3) Uani 1 1 d U . . H38A H 0.1866 0.2209 0.8364 0.168 Uiso 1 1 calc R . . H38B H 0.1136 0.2138 0.7915 0.168 Uiso 1 1 calc R . . C39 C 0.0931(6) 0.2857(6) 0.8644(5) 0.131(3) Uani 1 1 d U . . H39A H 0.0490 0.3124 0.8444 0.157 Uiso 1 1 calc R . . H39B H 0.0719 0.2443 0.8904 0.157 Uiso 1 1 calc R . . C40 C 0.1368(5) 0.3414(5) 0.9022(4) 0.107(3) Uani 1 1 d U . . H40A H 0.1796 0.3142 0.9234 0.129 Uiso 1 1 calc R . . H40B H 0.1022 0.3635 0.9332 0.129 Uiso 1 1 calc R . . C41 C 0.1693(5) 0.4055(5) 0.8639(4) 0.101(2) Uani 1 1 d U . . H41 H 0.1256 0.4365 0.8466 0.121 Uiso 1 1 calc R . . C42 C 0.2224(6) 0.4574(7) 0.8963(3) 0.123(3) Uani 1 1 d U . . H42 H 0.1947 0.4708 0.9344 0.148 Uiso 1 1 calc R . . C43 C 0.2959(5) 0.4302(7) 0.9162(4) 0.133(3) Uani 1 1 d U . . H43A H 0.2898 0.3829 0.9410 0.160 Uiso 1 1 calc R . . H43B H 0.3221 0.4700 0.9412 0.160 Uiso 1 1 calc R . . C44 C 0.3440(6) 0.4124(6) 0.8590(4) 0.111(3) Uani 1 1 d U . . H44 H 0.3939 0.3881 0.8722 0.133 Uiso 1 1 calc R . . C45 C 0.2983(5) 0.3531(5) 0.8207(3) 0.096(3) Uani 1 1 d U . . H45A H 0.3247 0.3457 0.7815 0.116 Uiso 1 1 calc R . . H45B H 0.2982 0.3028 0.8421 0.116 Uiso 1 1 calc R . . C46 C 0.2395(5) 0.5386(6) 0.8650(4) 0.110(3) Uani 1 1 d U . . H46A H 0.1897 0.5633 0.8540 0.133 Uiso 1 1 calc R . . H46B H 0.2660 0.5725 0.8949 0.133 Uiso 1 1 calc R . . C47 C 0.3620(5) 0.4882(6) 0.8279(4) 0.099(3) Uani 1 1 d U . . H47 H 0.3890 0.5206 0.8591 0.119 Uiso 1 1 calc R . . C48 C 0.4085(5) 0.4905(5) 0.7769(4) 0.094(2) Uani 1 1 d U . . H48A H 0.3791 0.4703 0.7416 0.113 Uiso 1 1 calc R . . H48B H 0.4540 0.4567 0.7835 0.113 Uiso 1 1 calc R . . C49 C 0.4366(4) 0.5738(5) 0.7628(4) 0.112(3) Uani 1 1 d U . . H49A H 0.4649 0.5952 0.7982 0.134 Uiso 1 1 calc R . . H49B H 0.4721 0.5731 0.7278 0.134 Uiso 1 1 calc R . . C50 C 0.3652(5) 0.6246(6) 0.7480(4) 0.118(3) Uani 1 1 d U . . H50A H 0.3810 0.6796 0.7470 0.142 Uiso 1 1 calc R . . H50B H 0.3447 0.6107 0.7074 0.142 Uiso 1 1 calc R . . C51 C 0.3070(5) 0.6146(6) 0.7914(5) 0.128(3) Uani 1 1 d U . . H51A H 0.2591 0.6388 0.7754 0.153 Uiso 1 1 calc R . . H51B H 0.3225 0.6436 0.8282 0.153 Uiso 1 1 calc R . . C52 C 0.2884(4) 0.3593(4) 0.6494(3) 0.0674(18) Uani 1 1 d U . . H52A H 0.3272 0.3706 0.6815 0.081 Uiso 1 1 calc R . . H52B H 0.2609 0.3117 0.6616 0.081 Uiso 1 1 calc R . . C53 C 0.3309(4) 0.3418(5) 0.5934(3) 0.090(2) Uani 1 1 d U . . H53A H 0.2945 0.3214 0.5625 0.108 Uiso 1 1 calc R . . H53B H 0.3702 0.3015 0.6019 0.108 Uiso 1 1 calc R . . C54 C 0.3695(4) 0.4119(5) 0.5697(3) 0.080(2) Uani 1 1 d U . . H54A H 0.4087 0.4305 0.5992 0.096 Uiso 1 1 calc R . . H54B H 0.3959 0.3997 0.5312 0.096 Uiso 1 1 calc R . . C55 C 0.3107(4) 0.4721(5) 0.5592(3) 0.094(2) Uani 1 1 d U . . H55A H 0.2731 0.4538 0.5283 0.113 Uiso 1 1 calc R . . H55B H 0.3362 0.5190 0.5431 0.113 Uiso 1 1 calc R . . C56 C 0.2688(4) 0.4924(4) 0.6153(3) 0.0689(18) Uani 1 1 d U . . H56 H 0.3090 0.5132 0.6437 0.083 Uiso 1 1 calc R . . C57 C 0.2101(5) 0.5578(5) 0.6069(4) 0.095(2) Uani 1 1 d U . . H57 H 0.2361 0.6008 0.5846 0.114 Uiso 1 1 calc R . . C58 C 0.1438(5) 0.5285(5) 0.5678(4) 0.106(3) Uani 1 1 d U . . H58A H 0.1078 0.5713 0.5580 0.127 Uiso 1 1 calc R . . H58B H 0.1639 0.5071 0.5293 0.127 Uiso 1 1 calc R . . C59 C 0.1023(4) 0.4664(5) 0.6027(3) 0.083(2) Uani 1 1 d U . . H59 H 0.0596 0.4448 0.5770 0.100 Uiso 1 1 calc R . . C60 C 0.1602(5) 0.4005(5) 0.6192(4) 0.112(3) Uani 1 1 d U . . H60A H 0.1333 0.3633 0.6458 0.134 Uiso 1 1 calc R . . H60B H 0.1735 0.3729 0.5814 0.134 Uiso 1 1 calc R . . C61 C 0.1737(5) 0.5914(4) 0.6629(4) 0.097(3) Uani 1 1 d U . . H61A H 0.1421 0.6365 0.6505 0.116 Uiso 1 1 calc R . . H61B H 0.2156 0.6107 0.6897 0.116 Uiso 1 1 calc R . . C62 C 0.0676(4) 0.5071(5) 0.6577(4) 0.086(2) Uani 1 1 d U . . H62 H 0.0349 0.5509 0.6426 0.103 Uiso 1 1 calc R . . C63 C 0.0158(5) 0.4539(5) 0.6973(4) 0.099(2) Uani 1 1 d U . . H63A H -0.0187 0.4232 0.6707 0.119 Uiso 1 1 calc R . . H63B H 0.0491 0.4176 0.7204 0.119 Uiso 1 1 calc R . . C64 C -0.0332(4) 0.5011(5) 0.7417(4) 0.097(2) Uani 1 1 d U . . H64A H -0.0636 0.4667 0.7683 0.117 Uiso 1 1 calc R . . H64B H -0.0692 0.5359 0.7196 0.117 Uiso 1 1 calc R . . C65 C 0.0264(5) 0.5482(6) 0.7791(4) 0.106(3) Uani 1 1 d U . . H65A H -0.0018 0.5864 0.8040 0.128 Uiso 1 1 calc R . . H65B H 0.0537 0.5127 0.8072 0.128 Uiso 1 1 calc R . . C66 C 0.0831(4) 0.5885(5) 0.7436(4) 0.085(2) Uani 1 1 d U . . H66A H 0.1221 0.6117 0.7712 0.102 Uiso 1 1 calc R . . H66B H 0.0572 0.6311 0.7214 0.102 Uiso 1 1 calc R . . C67 C 0.7898(4) 0.7816(4) 0.7533(3) 0.0680(18) Uani 1 1 d U . . H67A H 0.7891 0.7971 0.7965 0.082 Uiso 1 1 calc R . . H67B H 0.7399 0.7559 0.7442 0.082 Uiso 1 1 calc R . . C68 C 0.8540(5) 0.7237(4) 0.7448(3) 0.088(2) Uani 1 1 d U . . H68A H 0.8466 0.6796 0.7727 0.106 Uiso 1 1 calc R . . H68B H 0.8523 0.7036 0.7027 0.106 Uiso 1 1 calc R . . C69 C 0.9308(4) 0.7603(5) 0.7569(4) 0.094(2) Uani 1 1 d U . . H69A H 0.9335 0.7787 0.7994 0.112 Uiso 1 1 calc R . . H69B H 0.9726 0.7222 0.7507 0.112 Uiso 1 1 calc R . . C70 C 0.9403(4) 0.8252(5) 0.7155(3) 0.079(2) Uani 1 1 d U . . H70A H 0.9400 0.8055 0.6734 0.095 Uiso 1 1 calc R . . H70B H 0.9914 0.8493 0.7233 0.095 Uiso 1 1 calc R . . C71 C 0.8759(4) 0.8889(4) 0.7213(3) 0.0657(18) Uani 1 1 d U . . H71 H 0.8802 0.9111 0.7631 0.079 Uiso 1 1 calc R . . C72 C 0.8832(4) 0.9540(5) 0.6777(3) 0.078(2) Uani 1 1 d U . . H72 H 0.9382 0.9718 0.6805 0.094 Uiso 1 1 calc R . . C73 C 0.8707(4) 0.9292(5) 0.6138(3) 0.082(2) Uani 1 1 d U . . H73A H 0.9052 0.8855 0.6037 0.098 Uiso 1 1 calc R . . H73B H 0.8812 0.9724 0.5856 0.098 Uiso 1 1 calc R . . C74 C 0.7856(4) 0.9044(4) 0.6091(3) 0.0677(18) Uani 1 1 d U . . H74 H 0.7761 0.8844 0.5672 0.081 Uiso 1 1 calc R . . C75 C 0.7736(4) 0.8383(4) 0.6531(3) 0.0596(17) Uani 1 1 d U . . H75A H 0.7183 0.8235 0.6520 0.072 Uiso 1 1 calc R . . H75B H 0.8038 0.7932 0.6388 0.072 Uiso 1 1 calc R . . C76 C 0.8323(4) 1.0265(4) 0.6903(3) 0.074(2) Uani 1 1 d U . . H76A H 0.8410 1.0430 0.7328 0.089 Uiso 1 1 calc R . . H76B H 0.8494 1.0691 0.6637 0.089 Uiso 1 1 calc R . . C77 C 0.7357(4) 0.9774(4) 0.6176(3) 0.0652(18) Uani 1 1 d U . . H77 H 0.7531 1.0161 0.5869 0.078 Uiso 1 1 calc R . . C78 C 0.6515(4) 0.9675(4) 0.6091(3) 0.0682(19) Uani 1 1 d U . . H78A H 0.6305 0.9366 0.6430 0.082 Uiso 1 1 calc R . . H78B H 0.6411 0.9393 0.5709 0.082 Uiso 1 1 calc R . . C79 C 0.6114(4) 1.0467(4) 0.6070(3) 0.080(2) Uani 1 1 d U . . H79A H 0.6305 1.0765 0.5719 0.096 Uiso 1 1 calc R . . H79B H 0.5549 1.0394 0.6017 0.096 Uiso 1 1 calc R . . C80 C 0.6267(4) 1.0908(4) 0.6636(3) 0.084(2) Uani 1 1 d U . . H80A H 0.5988 1.0665 0.6976 0.101 Uiso 1 1 calc R . . H80B H 0.6074 1.1443 0.6589 0.101 Uiso 1 1 calc R . . C81 C 0.7120(4) 1.0922(4) 0.6776(3) 0.077(2) Uani 1 1 d U . . H81A H 0.7385 1.1229 0.6461 0.093 Uiso 1 1 calc R . . H81B H 0.7204 1.1186 0.7169 0.093 Uiso 1 1 calc R . . C82 C 0.5836(4) 0.8151(4) 0.7407(3) 0.0626(17) Uani 1 1 d U . . H82A H 0.6179 0.7700 0.7471 0.075 Uiso 1 1 calc R . . H82B H 0.5948 0.8360 0.6999 0.075 Uiso 1 1 calc R . . C83 C 0.5027(4) 0.7875(5) 0.7406(4) 0.091(2) Uani 1 1 d U . . H83A H 0.4908 0.7635 0.7802 0.109 Uiso 1 1 calc R . . H83B H 0.4953 0.7480 0.7086 0.109 Uiso 1 1 calc R . . C84 C 0.4491(4) 0.8546(5) 0.7292(3) 0.088(2) Uani 1 1 d U . . H84A H 0.4602 0.8781 0.6893 0.106 Uiso 1 1 calc R . . H84B H 0.3947 0.8367 0.7290 0.106 Uiso 1 1 calc R . . C85 C 0.4610(4) 0.9117(4) 0.7774(3) 0.082(2) Uani 1 1 d U . . H85A H 0.4450 0.8886 0.8164 0.098 Uiso 1 1 calc R . . H85B H 0.4269 0.9565 0.7693 0.098 Uiso 1 1 calc R . . C86 C 0.5434(4) 0.9403(4) 0.7840(3) 0.0722(19) Uani 1 1 d U . . H86 H 0.5538 0.9693 0.7457 0.087 Uiso 1 1 calc R . . C87 C 0.5572(4) 0.9982(4) 0.8344(3) 0.073(2) Uani 1 1 d U . . H87 H 0.5147 1.0374 0.8324 0.088 Uiso 1 1 calc R . . C88 C 0.5518(4) 0.9566(5) 0.8951(3) 0.087(2) Uani 1 1 d U . . H88A H 0.5546 0.9941 0.9289 0.104 Uiso 1 1 calc R . . H88B H 0.5024 0.9279 0.8978 0.104 Uiso 1 1 calc R . . C89 C 0.6192(4) 0.9015(4) 0.8982(3) 0.0668(19) Uani 1 1 d U . . H89 H 0.6162 0.8728 0.9375 0.080 Uiso 1 1 calc R . . C90 C 0.6109(4) 0.8426(4) 0.8465(3) 0.078(2) Uani 1 1 d U . . H90A H 0.6563 0.8077 0.8480 0.093 Uiso 1 1 calc R . . H90B H 0.5644 0.8107 0.8543 0.093 Uiso 1 1 calc R . . C91 C 0.6339(4) 1.0413(4) 0.8336(3) 0.0681(19) Uani 1 1 d U . . H91A H 0.6389 1.0669 0.7937 0.082 Uiso 1 1 calc R . . H91B H 0.6322 1.0824 0.8648 0.082 Uiso 1 1 calc R . . C92 C 0.6921(4) 0.9488(4) 0.8992(3) 0.0717(19) Uani 1 1 d U . . H92 H 0.6867 0.9870 0.9330 0.086 Uiso 1 1 calc R . . C93 C 0.7686(4) 0.9011(4) 0.9128(3) 0.082(2) Uani 1 1 d U . . H93A H 0.7608 0.8672 0.9484 0.098 Uiso 1 1 calc R . . H93B H 0.7811 0.8681 0.8776 0.098 Uiso 1 1 calc R . . C94 C 0.8365(4) 0.9582(5) 0.9258(3) 0.082(2) Uani 1 1 d U . . H94A H 0.8265 0.9874 0.9635 0.098 Uiso 1 1 calc R . . H94B H 0.8854 0.9291 0.9310 0.098 Uiso 1 1 calc R . . C95 C 0.8429(4) 1.0131(5) 0.8731(3) 0.083(2) Uani 1 1 d U . . H95A H 0.8800 1.0546 0.8837 0.100 Uiso 1 1 calc R . . H95B H 0.8637 0.9849 0.8377 0.100 Uiso 1 1 calc R . . C96 C 0.7679(4) 1.0482(4) 0.8560(3) 0.0624(18) Uani 1 1 d U . . H96A H 0.7519 1.0835 0.8889 0.075 Uiso 1 1 calc R . . H96B H 0.7752 1.0797 0.8191 0.075 Uiso 1 1 calc R . . C97 C 0.4987(4) 0.2665(4) 0.7053(3) 0.092(3) Uani 1 1 d . . . H97A H 0.4875 0.3209 0.7139 0.138 Uiso 1 1 calc R . . H97B H 0.4838 0.2547 0.6634 0.138 Uiso 1 1 calc R . . H97C H 0.5541 0.2568 0.7111 0.138 Uiso 1 1 calc R . . C98 C 0.4535(4) 0.2161(3) 0.7478(3) 0.0556(17) Uani 1 1 d . . . C99 C 0.3971(4) 0.1656(4) 0.7259(3) 0.0661(19) Uani 1 1 d . . . H99 H 0.3867 0.1628 0.6836 0.079 Uiso 1 1 calc R . . C100 C 0.3565(4) 0.1200(4) 0.7650(3) 0.0599(18) Uani 1 1 d . . . H100 H 0.3201 0.0839 0.7493 0.072 Uiso 1 1 calc R . . C101 C 0.3673(3) 0.1251(3) 0.8265(3) 0.0545(17) Uani 1 1 d . . . H101 H 0.3371 0.0948 0.8533 0.065 Uiso 1 1 calc R . . C102 C 0.4225(4) 0.1748(4) 0.8486(3) 0.0641(19) Uani 1 1 d . . . H102 H 0.4323 0.1779 0.8909 0.077 Uiso 1 1 calc R . . C103 C 0.4635(4) 0.2204(4) 0.8091(3) 0.0591(18) Uani 1 1 d . . . H103 H 0.5001 0.2561 0.8251 0.071 Uiso 1 1 calc R . . C104 C 1.0005(5) 0.1112(5) 0.7935(4) 0.113(3) Uani 1 1 d . . . H10D H 0.9777 0.0607 0.7843 0.169 Uiso 1 1 calc R . . H10E H 0.9938 0.1228 0.8367 0.169 Uiso 1 1 calc R . . H10F H 1.0558 0.1104 0.7841 0.169 Uiso 1 1 calc R . . C105 C 0.9608(4) 0.1727(4) 0.7559(4) 0.069(2) Uani 1 1 d . . . C106 C 0.8982(4) 0.2168(4) 0.7771(3) 0.073(2) Uani 1 1 d . . . H106 H 0.8813 0.2103 0.8177 0.088 Uiso 1 1 calc R . . C107 C 0.8616(4) 0.2682(4) 0.7406(4) 0.079(2) Uani 1 1 d . . . H107 H 0.8196 0.2974 0.7561 0.095 Uiso 1 1 calc R . . C108 C 0.8833(4) 0.2788(4) 0.6835(3) 0.070(2) Uani 1 1 d . . . H108 H 0.8571 0.3150 0.6582 0.085 Uiso 1 1 calc R . . C109 C 0.9431(4) 0.2372(4) 0.6622(3) 0.080(2) Uani 1 1 d . . . H109 H 0.9589 0.2442 0.6215 0.095 Uiso 1 1 calc R . . C110 C 0.9809(4) 0.1861(4) 0.6972(3) 0.067(2) Uani 1 1 d . . . H110 H 1.0231 0.1583 0.6805 0.080 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0426(11) 0.0276(10) 0.0398(10) -0.0005(8) 0.0017(8) 0.0003(8) Mg2 0.0378(11) 0.0276(10) 0.0449(11) -0.0020(8) -0.0024(8) 0.0020(8) Li1 0.067(7) 0.032(5) 0.048(6) -0.013(4) -0.005(5) -0.003(5) Li2 0.038(6) 0.034(5) 0.054(6) 0.008(4) -0.003(5) 0.001(4) Si1 0.0435(10) 0.0394(9) 0.0456(9) 0.0071(8) -0.0039(8) -0.0010(8) Si2 0.0505(11) 0.0444(11) 0.0534(11) 0.0130(9) 0.0103(8) 0.0100(9) Si3 0.0571(11) 0.0393(10) 0.0418(10) -0.0022(7) -0.0027(8) -0.0052(8) Si4 0.0503(11) 0.0310(9) 0.0525(10) -0.0025(8) 0.0009(8) -0.0052(8) Si5 0.0612(12) 0.0317(9) 0.0491(10) 0.0015(8) -0.0012(9) -0.0020(8) Si6 0.0561(11) 0.0440(11) 0.0507(10) -0.0092(8) -0.0036(8) 0.0122(9) Si7 0.0550(11) 0.0284(9) 0.0618(11) 0.0036(8) 0.0001(9) 0.0056(8) Si8 0.0563(11) 0.0307(9) 0.0471(10) -0.0040(7) 0.0016(8) -0.0065(8) Si9 0.0475(10) 0.0278(8) 0.0443(9) -0.0004(7) -0.0005(8) 0.0053(8) Si10 0.0572(11) 0.0334(9) 0.0383(9) 0.0012(7) -0.0008(8) 0.0018(8) Si11 0.0418(10) 0.0399(10) 0.0484(10) 0.0059(8) 0.0051(8) 0.0023(8) Si12 0.0458(10) 0.0377(9) 0.0576(11) 0.0086(8) -0.0090(8) -0.0043(8) N1 0.031(3) 0.031(3) 0.051(3) 0.009(2) 0.003(2) -0.001(2) N2 0.040(3) 0.037(3) 0.041(3) -0.008(2) 0.004(2) 0.001(2) N3 0.059(3) 0.027(3) 0.036(3) -0.001(2) -0.001(2) 0.003(2) N4 0.051(3) 0.029(3) 0.043(3) 0.005(2) 0.000(2) -0.002(2) N5 0.041(3) 0.028(2) 0.035(2) -0.006(2) -0.001(2) 0.003(2) N6 0.033(3) 0.027(2) 0.054(3) 0.011(2) -0.003(2) 0.003(2) N7 0.062(3) 0.050(3) 0.064(3) -0.015(3) 0.004(3) -0.003(3) N8 0.049(3) 0.059(4) 0.076(4) -0.020(3) -0.021(3) 0.018(3) N9 0.050(4) 0.050(4) 0.115(5) -0.019(3) -0.026(3) 0.016(3) N10 0.110(5) 0.064(4) 0.073(4) 0.004(3) 0.031(4) 0.012(4) N11 0.051(3) 0.061(3) 0.052(3) -0.009(3) 0.000(3) -0.004(3) N12 0.080(4) 0.045(3) 0.043(3) 0.007(2) -0.017(3) -0.009(3) N13 0.053(3) 0.060(3) 0.045(3) 0.003(3) 0.001(2) -0.011(3) N14 0.051(3) 0.070(4) 0.051(3) -0.007(3) 0.007(3) -0.015(3) C1 0.063(4) 0.062(4) 0.050(4) -0.004(3) -0.013(3) 0.007(4) C2 0.068(4) 0.050(4) 0.059(4) 0.024(3) -0.004(3) 0.000(3) C3 0.066(4) 0.055(4) 0.035(3) 0.010(3) -0.003(3) -0.008(3) C4 0.066(5) 0.113(7) 0.056(4) 0.014(4) 0.012(4) 0.022(4) C6 0.063(4) 0.045(4) 0.052(4) 0.000(3) 0.008(3) 0.002(3) C7 0.069(5) 0.071(5) 0.053(4) 0.014(3) -0.009(3) 0.000(4) C8 0.072(4) 0.051(4) 0.044(4) 0.006(3) 0.004(3) -0.004(3) C9 0.115(6) 0.049(4) 0.050(4) -0.008(3) 0.008(4) 0.007(4) C10 0.083(5) 0.040(4) 0.107(6) -0.014(4) 0.021(4) 0.000(4) C11 0.058(4) 0.046(4) 0.061(4) 0.002(3) -0.002(3) -0.008(3) C12 0.051(4) 0.050(4) 0.063(4) 0.013(3) 0.002(3) -0.012(3) C13 0.062(4) 0.043(4) 0.073(4) 0.017(3) -0.009(3) -0.018(3) C14 0.076(5) 0.041(4) 0.072(4) 0.001(3) -0.006(4) -0.011(4) C15 0.088(5) 0.048(4) 0.059(4) 0.004(3) 0.011(4) 0.005(4) C16 0.077(5) 0.042(4) 0.050(4) -0.006(3) 0.004(3) 0.009(3) C18 0.051(4) 0.060(5) 0.096(5) -0.029(4) -0.002(4) 0.008(4) C19 0.051(4) 0.046(4) 0.074(4) 0.004(3) -0.001(3) 0.011(3) C20 0.075(5) 0.041(4) 0.080(5) 0.007(3) 0.011(4) 0.005(3) C21 0.071(5) 0.028(3) 0.090(5) 0.002(3) -0.015(4) 0.005(3) C22 0.046(4) 0.045(4) 0.064(4) -0.011(3) 0.001(3) -0.010(3) C23 0.078(5) 0.051(4) 0.061(4) -0.007(3) 0.008(4) -0.017(4) C24 0.061(4) 0.042(4) 0.051(4) -0.006(3) -0.004(3) -0.002(3) C25 0.042(3) 0.034(3) 0.053(4) 0.005(3) -0.010(3) 0.007(3) C26 0.083(5) 0.033(4) 0.068(4) 0.000(3) -0.012(4) 0.007(3) C27 0.063(4) 0.046(4) 0.051(4) -0.005(3) -0.002(3) 0.011(3) C28 0.080(5) 0.052(4) 0.048(4) -0.006(3) 0.000(3) -0.005(4) C29 0.084(5) 0.057(4) 0.052(4) 0.003(3) -0.006(3) 0.006(4) C30 0.080(5) 0.050(4) 0.046(4) 0.009(3) -0.006(3) 0.005(4) C31 0.059(4) 0.054(4) 0.058(4) 0.009(3) 0.001(3) -0.005(3) C32 0.052(4) 0.050(4) 0.039(3) 0.007(3) 0.005(3) 0.012(3) C33 0.061(4) 0.064(5) 0.058(4) 0.006(4) 0.003(3) 0.006(4) C34 0.042(4) 0.090(5) 0.077(5) 0.015(4) -0.016(3) -0.018(4) C35 0.056(4) 0.046(4) 0.064(4) -0.010(3) -0.016(3) -0.006(3) C36 0.093(5) 0.026(3) 0.076(4) 0.009(3) -0.030(4) -0.011(3) C37 0.133(7) 0.066(5) 0.138(7) 0.023(5) 0.033(5) -0.012(5) C38 0.155(7) 0.131(7) 0.134(7) 0.056(6) 0.057(6) 0.008(6) C39 0.134(8) 0.135(8) 0.126(7) 0.046(6) 0.047(6) 0.036(6) C40 0.128(7) 0.122(7) 0.072(5) 0.032(5) 0.036(5) 0.014(6) C41 0.127(6) 0.102(6) 0.073(5) 0.018(5) -0.005(5) 0.009(5) C42 0.147(8) 0.177(8) 0.046(5) 0.007(5) -0.022(5) 0.035(7) C43 0.139(7) 0.193(8) 0.068(5) -0.007(6) -0.012(5) 0.032(7) C44 0.119(7) 0.135(8) 0.079(6) 0.037(6) 0.004(5) 0.047(6) C45 0.121(8) 0.104(7) 0.064(5) 0.019(5) -0.015(5) 0.051(6) C46 0.122(7) 0.127(8) 0.083(6) -0.065(6) 0.000(5) 0.023(6) C47 0.096(6) 0.116(7) 0.087(6) -0.024(6) -0.021(5) -0.005(6) C48 0.083(5) 0.112(6) 0.088(5) -0.019(5) -0.004(4) 0.012(5) C49 0.046(5) 0.136(7) 0.153(7) -0.045(6) 0.007(5) 0.000(5) C50 0.075(6) 0.127(7) 0.153(7) 0.003(6) -0.009(5) -0.002(6) C51 0.076(6) 0.090(6) 0.219(9) -0.017(7) 0.027(6) 0.006(5) C52 0.092(5) 0.048(4) 0.063(4) -0.004(3) 0.020(4) 0.016(4) C53 0.082(5) 0.096(6) 0.093(5) -0.028(5) 0.028(4) -0.013(4) C54 0.071(5) 0.113(6) 0.056(4) 0.008(4) 0.000(4) -0.007(5) C55 0.070(5) 0.144(7) 0.069(5) 0.021(5) 0.012(4) 0.003(5) C56 0.054(4) 0.070(4) 0.083(4) 0.029(4) -0.003(4) -0.004(4) C57 0.073(5) 0.098(6) 0.115(6) 0.057(5) -0.007(5) -0.003(5) C58 0.081(6) 0.139(7) 0.098(6) 0.010(5) -0.006(5) 0.015(5) C59 0.088(6) 0.111(7) 0.051(5) -0.008(4) 0.001(4) 0.025(5) C60 0.092(6) 0.123(7) 0.121(7) -0.089(6) -0.001(5) 0.006(6) C61 0.096(6) 0.066(6) 0.130(7) 0.027(5) 0.026(6) 0.018(5) C62 0.085(6) 0.077(5) 0.097(6) -0.003(5) -0.006(5) 0.023(5) C63 0.116(6) 0.071(5) 0.110(6) 0.003(5) 0.032(5) -0.016(5) C64 0.069(5) 0.107(6) 0.116(6) 0.026(5) 0.015(5) 0.002(5) C65 0.092(6) 0.134(7) 0.093(6) -0.031(5) 0.016(5) 0.026(5) C66 0.057(5) 0.094(6) 0.106(6) -0.017(5) -0.006(4) 0.017(4) C67 0.085(5) 0.059(4) 0.060(4) -0.007(4) -0.005(4) 0.009(4) C68 0.093(5) 0.088(5) 0.083(5) -0.021(4) -0.006(4) 0.042(5) C69 0.076(5) 0.106(6) 0.099(6) -0.017(5) -0.017(5) 0.045(5) C70 0.053(4) 0.106(6) 0.078(5) -0.008(4) -0.010(4) 0.026(4) C71 0.051(4) 0.098(5) 0.049(4) -0.005(4) 0.005(3) 0.011(4) C72 0.058(4) 0.122(6) 0.055(4) -0.011(4) 0.011(4) -0.008(4) C73 0.066(5) 0.114(6) 0.067(5) -0.003(4) 0.015(4) -0.028(4) C74 0.077(5) 0.082(5) 0.044(4) -0.010(4) 0.000(3) -0.004(4) C75 0.053(4) 0.070(5) 0.056(4) -0.007(3) 0.005(3) -0.009(3) C76 0.074(5) 0.080(6) 0.067(5) 0.019(4) -0.016(4) -0.046(4) C77 0.072(5) 0.073(5) 0.050(4) 0.018(3) -0.006(3) -0.013(4) C78 0.065(4) 0.080(5) 0.059(4) 0.026(4) -0.007(3) -0.013(4) C79 0.087(5) 0.086(5) 0.068(4) 0.017(4) -0.014(4) 0.017(4) C80 0.099(5) 0.076(5) 0.078(5) 0.022(4) 0.002(4) 0.004(4) C81 0.100(6) 0.054(5) 0.077(5) 0.002(4) -0.019(4) -0.018(4) C82 0.068(4) 0.052(4) 0.068(4) -0.013(3) 0.006(3) -0.024(3) C83 0.089(6) 0.090(5) 0.094(5) -0.012(5) 0.011(4) -0.023(5) C84 0.078(5) 0.107(6) 0.078(5) -0.006(5) -0.011(4) -0.010(5) C85 0.056(4) 0.084(5) 0.106(5) 0.010(4) 0.012(4) -0.001(4) C86 0.061(4) 0.072(4) 0.084(5) -0.004(4) 0.004(4) -0.004(4) C87 0.055(4) 0.083(5) 0.082(5) -0.015(4) 0.012(4) 0.011(4) C88 0.079(5) 0.110(6) 0.071(5) -0.015(5) 0.012(4) -0.008(5) C89 0.071(5) 0.083(5) 0.046(4) -0.002(4) 0.012(3) -0.018(4) C90 0.080(5) 0.067(5) 0.087(5) 0.012(4) 0.011(4) -0.023(4) C91 0.073(5) 0.057(4) 0.074(5) -0.020(4) 0.002(4) 0.008(4) C92 0.091(5) 0.069(5) 0.055(4) -0.011(4) 0.005(4) -0.004(4) C93 0.091(5) 0.056(4) 0.099(5) 0.008(4) 0.016(4) 0.009(4) C94 0.077(5) 0.105(6) 0.062(4) -0.002(4) -0.006(4) 0.020(4) C95 0.069(5) 0.091(5) 0.090(5) -0.016(4) -0.005(4) -0.017(4) C96 0.062(4) 0.072(5) 0.053(4) -0.006(3) -0.003(3) -0.013(4) C97 0.101(6) 0.086(6) 0.089(6) 0.005(5) 0.028(5) -0.028(5) C98 0.061(5) 0.044(4) 0.062(4) -0.011(3) 0.012(4) -0.011(3) C99 0.078(5) 0.062(5) 0.058(4) -0.002(4) -0.003(4) -0.016(4) C100 0.070(5) 0.047(4) 0.063(4) -0.004(3) -0.011(4) -0.014(4) C101 0.054(4) 0.048(4) 0.062(4) 0.009(3) 0.004(3) -0.015(3) C102 0.063(5) 0.075(5) 0.054(4) -0.001(4) 0.001(4) -0.022(4) C103 0.057(4) 0.054(4) 0.066(5) -0.009(4) 0.003(4) -0.016(3) C104 0.121(7) 0.109(7) 0.107(7) 0.030(6) -0.038(5) 0.019(6) C105 0.068(5) 0.056(5) 0.083(6) -0.009(4) -0.013(4) -0.005(4) C106 0.086(6) 0.072(5) 0.062(5) -0.013(4) 0.016(4) -0.007(5) C107 0.077(6) 0.071(6) 0.090(6) -0.007(5) 0.011(5) 0.026(4) C108 0.080(6) 0.068(5) 0.063(5) 0.005(4) 0.001(4) 0.014(4) C109 0.090(6) 0.076(5) 0.073(5) 0.023(4) 0.018(4) 0.039(5) C110 0.058(5) 0.076(5) 0.067(5) 0.001(4) 0.018(4) 0.019(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 N2 2.018(4) . ? Mg1 N1 2.020(4) . ? Mg1 N3 2.038(4) . ? Mg1 Si1 3.191(2) . ? Mg1 Si4 3.198(2) . ? Mg1 Si6 3.198(2) . ? Mg1 Si2 3.210(2) . ? Mg1 Si3 3.221(2) . ? Mg1 Si5 3.241(2) . ? Mg2 N6 2.011(4) . ? Mg2 N5 2.032(4) . ? Mg2 N4 2.034(5) . ? Mg2 Si10 3.190(2) . ? Mg2 Si11 3.194(2) . ? Mg2 Si12 3.205(2) . ? Mg2 Si8 3.213(2) . ? Mg2 Si9 3.218(2) . ? Mg2 Si7 3.239(2) . ? Li1 N10 2.152(11) . ? Li1 N7 2.206(10) . ? Li1 N8 2.235(11) . ? Li1 N9 2.261(11) . ? Li2 N11 2.189(10) . ? Li2 N13 2.218(10) . ? Li2 N14 2.229(10) . ? Li2 N12 2.262(10) . ? Si1 N1 1.709(4) . ? Si1 C3 1.873(6) . ? Si1 C1 1.879(6) . ? Si1 C2 1.890(5) . ? Si2 N1 1.696(4) . ? Si2 C4 1.856(6) . ? Si2 C6 1.876(5) . ? Si2 C5 1.882(7) . ? Si3 N2 1.710(4) . ? Si3 C8 1.868(6) . ? Si3 C7 1.884(6) . ? Si3 C9 1.902(6) . ? Si4 N2 1.706(4) . ? Si4 C12 1.857(6) . ? Si4 C11 1.867(6) . ? Si4 C10 1.885(6) . ? Si5 N3 1.685(5) . ? Si5 C13 1.860(6) . ? Si5 C14 1.885(6) . ? Si5 C15 1.905(6) . ? Si6 N3 1.703(5) . ? Si6 C18 1.872(6) . ? Si6 C17 1.877(6) . ? Si6 C16 1.880(5) . ? Si7 N4 1.695(5) . ? Si7 C19 1.855(6) . ? Si7 C20 1.875(6) . ? Si7 C21 1.906(6) . ? Si8 N4 1.705(4) . ? Si8 C22 1.875(6) . ? Si8 C23 1.884(6) . ? Si8 C24 1.897(5) . ? Si9 N5 1.707(4) . ? Si9 C25 1.869(5) . ? Si9 C27 1.884(6) . ? Si9 C26 1.892(6) . ? Si10 N5 1.690(4) . ? Si10 C30 1.861(6) . ? Si10 C29 1.874(6) . ? Si10 C28 1.881(6) . ? Si11 N6 1.691(4) . ? Si11 C32 1.877(6) . ? Si11 C33 1.886(6) . ? Si11 C31 1.888(6) . ? Si12 N6 1.715(4) . ? Si12 C35 1.868(6) . ? Si12 C34 1.888(6) . ? Si12 C36 1.889(6) . ? N7 C60 1.446(8) . ? N7 C52 1.477(7) . ? N7 C56 1.555(7) . ? N8 C62 1.424(8) . ? N8 C66 1.490(8) . ? N8 C61 1.513(8) . ? N9 C46 1.480(9) . ? N9 C51 1.501(10) . ? N9 C47 1.551(9) . ? N10 C45 1.387(8) . ? N10 C37 1.538(9) . ? N10 C41 1.598(9) . ? N11 C75 1.437(7) . ? N11 C67 1.515(7) . ? N11 C71 1.524(7) . ? N12 C76 1.485(7) . ? N12 C81 1.489(8) . ? N12 C77 1.542(7) . ? N13 C90 1.459(7) . ? N13 C82 1.464(7) . ? N13 C86 1.555(8) . ? N14 C92 1.447(7) . ? N14 C96 1.459(7) . ? N14 C91 1.509(7) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.471(10) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.512(11) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.477(11) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.505(10) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.465(12) . ? C41 H41 1.0000 . ? C42 C43 1.420(10) . ? C42 C46 1.595(12) . ? C42 H42 1.0000 . ? C43 C44 1.548(10) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C47 1.513(11) . ? C44 C45 1.544(11) . ? C44 H44 1.0000 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.389(10) . ? C47 H47 1.0000 . ? C48 C49 1.553(11) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.546(10) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.405(11) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.473(8) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.482(9) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.472(9) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.480(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.529(9) . ? C56 H56 1.0000 . ? C57 C61 1.507(10) . ? C57 C58 1.516(10) . ? C57 H57 1.0000 . ? C58 C59 1.507(10) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C62 1.529(9) . ? C59 C60 1.558(10) . ? C59 H59 1.0000 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.557(9) . ? C62 H62 1.0000 . ? C63 C64 1.536(9) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.546(10) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.440(10) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.507(8) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.493(10) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.457(9) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.571(8) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.488(9) . ? C71 H71 1.0000 . ? C72 C73 1.486(8) . ? C72 C76 1.560(9) . ? C72 H72 1.0000 . ? C73 C74 1.535(8) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.515(8) . ? C74 C77 1.541(9) . ? C74 H74 1.0000 . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.475(8) . ? C77 H77 1.0000 . ? C78 C79 1.537(9) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.484(9) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C81 1.504(9) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.477(8) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.504(10) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.464(9) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.513(8) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 C87 1.513(9) . ? C86 H86 1.0000 . ? C87 C91 1.520(9) . ? C87 C88 1.525(9) . ? C87 H87 1.0000 . ? C88 C89 1.505(9) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C92 1.503(8) . ? C89 C90 1.535(8) . ? C89 H89 1.0000 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 C93 1.585(9) . ? C92 H92 1.0000 . ? C93 C94 1.557(9) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 C95 1.506(9) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 C96 1.477(8) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C98 1.504(8) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 C103 1.364(8) . ? C98 C99 1.391(8) . ? C99 C100 1.368(8) . ? C99 H99 0.9500 . ? C100 C101 1.370(7) . ? C100 H100 0.9500 . ? C101 C102 1.370(8) . ? C101 H101 0.9500 . ? C102 C103 1.376(8) . ? C102 H102 0.9500 . ? C103 H103 0.9500 . ? C104 C105 1.511(9) . ? C104 H10D 0.9800 . ? C104 H10E 0.9800 . ? C104 H10F 0.9800 . ? C105 C110 1.364(9) . ? C105 C106 1.407(9) . ? C106 C107 1.354(9) . ? C106 H106 0.9500 . ? C107 C108 1.330(9) . ? C107 H107 0.9500 . ? C108 C109 1.348(8) . ? C108 H108 0.9500 . ? C109 C110 1.338(8) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? 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 119.71(19) . . ? N2 Mg1 N3 121.53(19) . . ? N1 Mg1 N3 118.75(19) . . ? N2 Mg1 Si1 134.56(14) . . ? N1 Mg1 Si1 28.39(12) . . ? N3 Mg1 Si1 98.57(13) . . ? N2 Mg1 Si4 28.06(12) . . ? N1 Mg1 Si4 102.99(13) . . ? N3 Mg1 Si4 131.55(15) . . ? Si1 Mg1 Si4 108.85(6) . . ? N2 Mg1 Si6 100.30(13) . . ? N1 Mg1 Si6 135.04(14) . . ? N3 Mg1 Si6 28.29(13) . . ? Si1 Mg1 Si6 107.81(6) . . ? Si4 Mg1 Si6 103.79(6) . . ? N2 Mg1 Si2 100.44(14) . . ? N1 Mg1 Si2 27.45(12) . . ? N3 Mg1 Si2 133.92(15) . . ? Si1 Mg1 Si2 55.84(5) . . ? Si4 Mg1 Si2 94.39(6) . . ? Si6 Mg1 Si2 159.26(7) . . ? N2 Mg1 Si3 27.58(12) . . ? N1 Mg1 Si3 131.20(14) . . ? N3 Mg1 Si3 104.76(13) . . ? Si1 Mg1 Si3 156.62(7) . . ? Si4 Mg1 Si3 55.64(5) . . ? Si6 Mg1 Si3 93.76(6) . . ? Si2 Mg1 Si3 104.83(6) . . ? N2 Mg1 Si5 137.25(14) . . ? N1 Mg1 Si5 99.30(13) . . ? N3 Mg1 Si5 26.55(13) . . ? Si1 Mg1 Si5 88.13(6) . . ? Si4 Mg1 Si5 156.88(7) . . ? Si6 Mg1 Si5 54.84(5) . . ? Si2 Mg1 Si5 108.32(7) . . ? Si3 Mg1 Si5 112.24(6) . . ? N6 Mg2 N5 118.68(18) . . ? N6 Mg2 N4 118.86(19) . . ? N5 Mg2 N4 122.46(19) . . ? N6 Mg2 Si10 131.75(14) . . ? N5 Mg2 Si10 27.96(12) . . ? N4 Mg2 Si10 104.22(14) . . ? N6 Mg2 Si11 27.60(12) . . ? N5 Mg2 Si11 132.69(13) . . ? N4 Mg2 Si11 99.87(14) . . ? Si10 Mg2 Si11 155.89(7) . . ? N6 Mg2 Si12 28.08(12) . . ? N5 Mg2 Si12 99.26(13) . . ? N4 Mg2 Si12 133.79(15) . . ? Si10 Mg2 Si12 104.92(6) . . ? Si11 Mg2 Si12 55.67(5) . . ? N6 Mg2 Si8 134.61(14) . . ? N5 Mg2 Si8 101.83(13) . . ? N4 Mg2 Si8 27.88(13) . . ? Si10 Mg2 Si8 93.64(6) . . ? Si11 Mg2 Si8 108.42(6) . . ? Si12 Mg2 Si8 158.91(7) . . ? N6 Mg2 Si9 101.97(13) . . ? N5 Mg2 Si9 27.78(12) . . ? N4 Mg2 Si9 132.79(15) . . ? Si10 Mg2 Si9 55.71(5) . . ? Si11 Mg2 Si9 107.36(6) . . ? Si12 Mg2 Si9 93.36(6) . . ? Si8 Mg2 Si9 105.52(6) . . ? N6 Mg2 Si7 99.11(13) . . ? N5 Mg2 Si7 138.15(14) . . ? N4 Mg2 Si7 26.85(13) . . ? Si10 Mg2 Si7 112.10(6) . . ? Si11 Mg2 Si7 89.16(6) . . ? Si12 Mg2 Si7 107.76(6) . . ? Si8 Mg2 Si7 54.72(5) . . ? Si9 Mg2 Si7 158.30(7) . . ? N10 Li1 N7 113.4(5) . . ? N10 Li1 N8 136.8(6) . . ? N7 Li1 N8 83.3(4) . . ? N10 Li1 N9 83.9(4) . . ? N7 Li1 N9 135.9(5) . . ? N8 Li1 N9 112.3(4) . . ? N11 Li2 N13 113.1(4) . . ? N11 Li2 N14 133.6(4) . . ? N13 Li2 N14 84.6(4) . . ? N11 Li2 N12 84.2(4) . . ? N13 Li2 N12 137.8(5) . . ? N14 Li2 N12 111.7(4) . . ? N1 Si1 C3 112.3(2) . . ? N1 Si1 C1 113.7(2) . . ? C3 Si1 C1 105.5(3) . . ? N1 Si1 C2 112.4(3) . . ? C3 Si1 C2 106.1(3) . . ? C1 Si1 C2 106.2(3) . . ? N1 Si1 Mg1 34.19(14) . . ? C3 Si1 Mg1 78.43(17) . . ? C1 Si1 Mg1 121.03(19) . . ? C2 Si1 Mg1 129.7(2) . . ? N1 Si2 C4 114.6(3) . . ? N1 Si2 C6 111.1(2) . . ? C4 Si2 C6 104.8(3) . . ? N1 Si2 C5 115.0(3) . . ? C4 Si2 C5 106.0(3) . . ? C6 Si2 C5 104.3(3) . . ? N1 Si2 Mg1 33.31(14) . . ? C4 Si2 Mg1 132.6(2) . . ? C6 Si2 Mg1 78.57(18) . . ? C5 Si2 Mg1 119.1(2) . . ? N2 Si3 C8 110.6(2) . . ? N2 Si3 C7 113.9(2) . . ? C8 Si3 C7 106.5(3) . . ? N2 Si3 C9 114.8(2) . . ? C8 Si3 C9 106.3(3) . . ? C7 Si3 C9 104.2(3) . . ? N2 Si3 Mg1 33.13(15) . . ? C8 Si3 Mg1 77.46(18) . . ? C7 Si3 Mg1 124.7(2) . . ? C9 Si3 Mg1 128.2(2) . . ? N2 Si4 C12 110.7(2) . . ? N2 Si4 C11 113.2(2) . . ? C12 Si4 C11 106.8(3) . . ? N2 Si4 C10 114.5(3) . . ? C12 Si4 C10 105.5(3) . . ? C11 Si4 C10 105.5(3) . . ? N2 Si4 Mg1 33.83(14) . . ? C12 Si4 Mg1 76.88(18) . . ? C11 Si4 Mg1 125.6(2) . . ? C10 Si4 Mg1 126.3(2) . . ? N3 Si5 C13 111.4(2) . . ? N3 Si5 C14 115.7(2) . . ? C13 Si5 C14 105.5(3) . . ? N3 Si5 C15 113.9(3) . . ? C13 Si5 C15 107.0(3) . . ? C14 Si5 C15 102.4(3) . . ? N3 Si5 Mg1 32.72(15) . . ? C13 Si5 Mg1 79.49(18) . . ? C14 Si5 Mg1 120.7(2) . . ? C15 Si5 Mg1 133.4(2) . . ? N3 Si6 C18 112.7(2) . . ? N3 Si6 C17 112.4(3) . . ? C18 Si6 C17 105.5(3) . . ? N3 Si6 C16 113.6(3) . . ? C18 Si6 C16 104.4(3) . . ? C17 Si6 C16 107.5(3) . . ? N3 Si6 Mg1 34.54(15) . . ? C18 Si6 Mg1 80.30(19) . . ? C17 Si6 Mg1 112.5(2) . . ? C16 Si6 Mg1 136.7(2) . . ? N4 Si7 C19 111.6(2) . . ? N4 Si7 C20 114.0(3) . . ? C19 Si7 C20 105.7(3) . . ? N4 Si7 C21 113.3(3) . . ? C19 Si7 C21 107.2(3) . . ? C20 Si7 C21 104.3(3) . . ? N4 Si7 Mg2 32.81(15) . . ? C19 Si7 Mg2 79.90(18) . . ? C20 Si7 Mg2 117.6(2) . . ? C21 Si7 Mg2 134.0(2) . . ? N4 Si8 C22 111.7(2) . . ? N4 Si8 C23 113.7(2) . . ? C22 Si8 C23 106.4(3) . . ? N4 Si8 C24 113.6(2) . . ? C22 Si8 C24 105.3(3) . . ? C23 Si8 C24 105.5(3) . . ? N4 Si8 Mg2 33.90(15) . . ? C22 Si8 Mg2 78.98(17) . . ? C23 Si8 Mg2 117.66(19) . . ? C24 Si8 Mg2 133.70(19) . . ? N5 Si9 C25 111.9(2) . . ? N5 Si9 C27 113.8(2) . . ? C25 Si9 C27 104.8(2) . . ? N5 Si9 C26 113.7(2) . . ? C25 Si9 C26 105.4(3) . . ? C27 Si9 C26 106.5(3) . . ? N5 Si9 Mg2 33.69(13) . . ? C25 Si9 Mg2 78.25(17) . . ? C27 Si9 Mg2 127.32(19) . . ? C26 Si9 Mg2 123.7(2) . . ? N5 Si10 C30 111.1(2) . . ? N5 Si10 C29 114.0(2) . . ? C30 Si10 C29 105.4(3) . . ? N5 Si10 C28 114.0(2) . . ? C30 Si10 C28 106.7(3) . . ? C29 Si10 C28 105.0(3) . . ? N5 Si10 Mg2 34.32(14) . . ? C30 Si10 Mg2 77.23(18) . . ? C29 Si10 Mg2 120.34(19) . . ? C28 Si10 Mg2 132.0(2) . . ? N6 Si11 C32 111.1(2) . . ? N6 Si11 C33 113.2(2) . . ? C32 Si11 C33 106.2(3) . . ? N6 Si11 C31 113.0(2) . . ? C32 Si11 C31 106.3(3) . . ? C33 Si11 C31 106.5(3) . . ? N6 Si11 Mg2 33.41(14) . . ? C32 Si11 Mg2 78.02(17) . . ? C33 Si11 Mg2 120.93(19) . . ? C31 Si11 Mg2 129.30(19) . . ? N6 Si12 C35 111.9(2) . . ? N6 Si12 C34 114.1(3) . . ? C35 Si12 C34 105.1(3) . . ? N6 Si12 C36 114.3(2) . . ? C35 Si12 C36 105.4(3) . . ? C34 Si12 C36 105.3(3) . . ? N6 Si12 Mg2 33.49(14) . . ? C35 Si12 Mg2 79.46(18) . . ? C34 Si12 Mg2 133.9(2) . . ? C36 Si12 Mg2 117.9(2) . . ? Si2 N1 Si1 123.3(2) . . ? Si2 N1 Mg1 119.2(2) . . ? Si1 N1 Mg1 117.4(2) . . ? Si4 N2 Si3 122.6(2) . . ? Si4 N2 Mg1 118.1(2) . . ? Si3 N2 Mg1 119.3(2) . . ? Si5 N3 Si6 122.1(3) . . ? Si5 N3 Mg1 120.7(2) . . ? Si6 N3 Mg1 117.2(2) . . ? Si7 N4 Si8 121.4(3) . . ? Si7 N4 Mg2 120.3(2) . . ? Si8 N4 Mg2 118.2(2) . . ? Si10 N5 Si9 123.6(2) . . ? Si10 N5 Mg2 117.7(2) . . ? Si9 N5 Mg2 118.5(2) . . ? Si11 N6 Si12 122.6(2) . . ? Si11 N6 Mg2 119.0(2) . . ? Si12 N6 Mg2 118.4(2) . . ? C60 N7 C52 111.4(5) . . ? C60 N7 C56 110.1(6) . . ? C52 N7 C56 107.5(5) . . ? C60 N7 Li1 113.8(5) . . ? C52 N7 Li1 109.4(5) . . ? C56 N7 Li1 104.2(4) . . ? C62 N8 C66 109.1(5) . . ? C62 N8 C61 105.8(6) . . ? C66 N8 C61 105.0(6) . . ? C62 N8 Li1 123.0(5) . . ? C66 N8 Li1 112.7(5) . . ? C61 N8 Li1 98.8(5) . . ? C46 N9 C51 107.2(7) . . ? C46 N9 C47 107.1(6) . . ? C51 N9 C47 110.9(6) . . ? C46 N9 Li1 105.2(5) . . ? C51 N9 Li1 115.2(6) . . ? C47 N9 Li1 110.7(5) . . ? C45 N10 C37 110.4(7) . . ? C45 N10 C41 120.7(6) . . ? C37 N10 C41 106.4(6) . . ? C45 N10 Li1 111.7(6) . . ? C37 N10 Li1 100.8(5) . . ? C41 N10 Li1 104.9(5) . . ? C75 N11 C67 111.0(5) . . ? C75 N11 C71 113.2(5) . . ? C67 N11 C71 109.7(5) . . ? C75 N11 Li2 109.8(4) . . ? C67 N11 Li2 104.0(4) . . ? C71 N11 Li2 108.7(4) . . ? C76 N12 C81 106.5(5) . . ? C76 N12 C77 108.5(5) . . ? C81 N12 C77 106.3(5) . . ? C76 N12 Li2 105.2(4) . . ? C81 N12 Li2 118.5(5) . . ? C77 N12 Li2 111.5(4) . . ? C90 N13 C82 112.2(5) . . ? C90 N13 C86 110.0(5) . . ? C82 N13 C86 109.7(5) . . ? C90 N13 Li2 112.9(4) . . ? C82 N13 Li2 108.7(4) . . ? C86 N13 Li2 103.0(4) . . ? C92 N14 C96 109.0(5) . . ? C92 N14 C91 106.9(5) . . ? C96 N14 C91 105.7(5) . . ? C92 N14 Li2 119.7(5) . . ? C96 N14 Li2 114.6(4) . . ? C91 N14 Li2 99.2(4) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10A 109.5 . . ? Si4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si4 C11 H11A 109.5 . . ? Si4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si7 C19 H19A 109.5 . . ? Si7 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si7 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si7 C20 H20A 109.5 . . ? Si7 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si7 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si7 C21 H21A 109.5 . . ? Si7 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si7 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si8 C22 H22A 109.5 . . ? Si8 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si8 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si8 C23 H23A 109.5 . . ? Si8 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si8 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si8 C24 H24A 109.5 . . ? Si8 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? Si8 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Si9 C25 H25A 109.5 . . ? Si9 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si9 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si9 C26 H26A 109.5 . . ? Si9 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si9 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si9 C27 H27A 109.5 . . ? Si9 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si9 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Si10 C28 H28A 109.5 . . ? Si10 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si10 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si10 C29 H29A 109.5 . . ? Si10 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? Si10 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? Si10 C30 H30A 109.5 . . ? Si10 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? Si10 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Si11 C31 H31A 109.5 . . ? Si11 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Si11 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? Si11 C32 H32A 109.5 . . ? Si11 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? Si11 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? Si11 C33 H33A 109.5 . . ? Si11 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si11 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Si12 C34 H34A 109.5 . . ? Si12 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si12 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? Si12 C35 H35A 109.5 . . ? Si12 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? Si12 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si12 C36 H36A 109.5 . . ? Si12 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si12 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 N10 116.9(8) . . ? C38 C37 H37A 108.1 . . ? N10 C37 H37A 108.1 . . ? C38 C37 H37B 108.1 . . ? N10 C37 H37B 108.1 . . ? H37A C37 H37B 107.3 . . ? C37 C38 C39 110.3(8) . . ? C37 C38 H38A 109.6 . . ? C39 C38 H38A 109.6 . . ? C37 C38 H38B 109.6 . . ? C39 C38 H38B 109.6 . . ? H38A C38 H38B 108.1 . . ? C40 C39 C38 111.0(9) . . ? C40 C39 H39A 109.4 . . ? C38 C39 H39A 109.4 . . ? C40 C39 H39B 109.4 . . ? C38 C39 H39B 109.4 . . ? H39A C39 H39B 108.0 . . ? C39 C40 C41 110.8(7) . . ? C39 C40 H40A 109.5 . . ? C41 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C41 C40 H40B 109.5 . . ? H40A C40 H40B 108.1 . . ? C42 C41 C40 114.4(8) . . ? C42 C41 N10 101.5(7) . . ? C40 C41 N10 113.8(7) . . ? C42 C41 H41 109.0 . . ? C40 C41 H41 109.0 . . ? N10 C41 H41 109.0 . . ? C43 C42 C41 120.1(10) . . ? C43 C42 C46 104.9(10) . . ? C41 C42 C46 116.6(7) . . ? C43 C42 H42 104.5 . . ? C41 C42 H42 104.5 . . ? C46 C42 H42 104.5 . . ? C42 C43 C44 107.4(7) . . ? C42 C43 H43A 110.2 . . ? C44 C43 H43A 110.2 . . ? C42 C43 H43B 110.2 . . ? C44 C43 H43B 110.2 . . ? H43A C43 H43B 108.5 . . ? C47 C44 C45 115.7(7) . . ? C47 C44 C43 108.2(8) . . ? C45 C44 C43 107.6(8) . . ? C47 C44 H44 108.4 . . ? C45 C44 H44 108.4 . . ? C43 C44 H44 108.4 . . ? N10 C45 C44 112.6(7) . . ? N10 C45 H45A 109.1 . . ? C44 C45 H45A 109.1 . . ? N10 C45 H45B 109.1 . . ? C44 C45 H45B 109.1 . . ? H45A C45 H45B 107.8 . . ? N9 C46 C42 114.1(7) . . ? N9 C46 H46A 108.7 . . ? C42 C46 H46A 108.7 . . ? N9 C46 H46B 108.7 . . ? C42 C46 H46B 108.7 . . ? H46A C46 H46B 107.6 . . ? C48 C47 C44 121.0(8) . . ? C48 C47 N9 105.2(7) . . ? C44 C47 N9 112.3(7) . . ? C48 C47 H47 105.7 . . ? C44 C47 H47 105.7 . . ? N9 C47 H47 105.7 . . ? C47 C48 C49 111.9(8) . . ? C47 C48 H48A 109.2 . . ? C49 C48 H48A 109.2 . . ? C47 C48 H48B 109.2 . . ? C49 C48 H48B 109.2 . . ? H48A C48 H48B 107.9 . . ? C50 C49 C48 108.7(7) . . ? C50 C49 H49A 110.0 . . ? C48 C49 H49A 110.0 . . ? C50 C49 H49B 110.0 . . ? C48 C49 H49B 110.0 . . ? H49A C49 H49B 108.3 . . ? C51 C50 C49 111.1(8) . . ? C51 C50 H50A 109.4 . . ? C49 C50 H50A 109.4 . . ? C51 C50 H50B 109.4 . . ? C49 C50 H50B 109.4 . . ? H50A C50 H50B 108.0 . . ? C50 C51 N9 117.7(8) . . ? C50 C51 H51A 107.9 . . ? N9 C51 H51A 107.9 . . ? C50 C51 H51B 107.9 . . ? N9 C51 H51B 107.9 . . ? H51A C51 H51B 107.2 . . ? C53 C52 N7 119.0(6) . . ? C53 C52 H52A 107.6 . . ? N7 C52 H52A 107.6 . . ? C53 C52 H52B 107.6 . . ? N7 C52 H52B 107.6 . . ? H52A C52 H52B 107.0 . . ? C52 C53 C54 110.9(6) . . ? C52 C53 H53A 109.5 . . ? C54 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C54 C53 H53B 109.5 . . ? H53A C53 H53B 108.0 . . ? C55 C54 C53 108.8(6) . . ? C55 C54 H54A 109.9 . . ? C53 C54 H54A 109.9 . . ? C55 C54 H54B 109.9 . . ? C53 C54 H54B 109.9 . . ? H54A C54 H54B 108.3 . . ? C54 C55 C56 112.3(6) . . ? C54 C55 H55A 109.1 . . ? C56 C55 H55A 109.1 . . ? C54 C55 H55B 109.1 . . ? C56 C55 H55B 109.1 . . ? H55A C55 H55B 107.9 . . ? C55 C56 C57 113.8(6) . . ? C55 C56 N7 115.2(6) . . ? C57 C56 N7 110.7(5) . . ? C55 C56 H56 105.4 . . ? C57 C56 H56 105.4 . . ? N7 C56 H56 105.4 . . ? C61 C57 C58 106.0(7) . . ? C61 C57 C56 117.9(6) . . ? C58 C57 C56 108.5(7) . . ? C61 C57 H57 108.0 . . ? C58 C57 H57 108.0 . . ? C56 C57 H57 108.0 . . ? C59 C58 C57 107.9(7) . . ? C59 C58 H58A 110.1 . . ? C57 C58 H58A 110.1 . . ? C59 C58 H58B 110.1 . . ? C57 C58 H58B 110.1 . . ? H58A C58 H58B 108.4 . . ? C58 C59 C62 105.6(7) . . ? C58 C59 C60 109.5(7) . . ? C62 C59 C60 114.0(6) . . ? C58 C59 H59 109.2 . . ? C62 C59 H59 109.2 . . ? C60 C59 H59 109.2 . . ? N7 C60 C59 116.9(7) . . ? N7 C60 H60A 108.1 . . ? C59 C60 H60A 108.1 . . ? N7 C60 H60B 108.1 . . ? C59 C60 H60B 108.1 . . ? H60A C60 H60B 107.3 . . ? C57 C61 N8 116.5(7) . . ? C57 C61 H61A 108.2 . . ? N8 C61 H61A 108.2 . . ? C57 C61 H61B 108.2 . . ? N8 C61 H61B 108.2 . . ? H61A C61 H61B 107.3 . . ? N8 C62 C59 114.6(6) . . ? N8 C62 C63 104.1(6) . . ? C59 C62 C63 113.9(7) . . ? N8 C62 H62 108.0 . . ? C59 C62 H62 108.0 . . ? C63 C62 H62 108.0 . . ? C64 C63 C62 111.5(6) . . ? C64 C63 H63A 109.3 . . ? C62 C63 H63A 109.3 . . ? C64 C63 H63B 109.3 . . ? C62 C63 H63B 109.3 . . ? H63A C63 H63B 108.0 . . ? C63 C64 C65 104.6(6) . . ? C63 C64 H64A 110.8 . . ? C65 C64 H64A 110.8 . . ? C63 C64 H64B 110.8 . . ? C65 C64 H64B 110.8 . . ? H64A C64 H64B 108.9 . . ? C66 C65 C64 114.7(7) . . ? C66 C65 H65A 108.6 . . ? C64 C65 H65A 108.6 . . ? C66 C65 H65B 108.6 . . ? C64 C65 H65B 108.6 . . ? H65A C65 H65B 107.6 . . ? C65 C66 N8 113.1(7) . . ? C65 C66 H66A 109.0 . . ? N8 C66 H66A 109.0 . . ? C65 C66 H66B 109.0 . . ? N8 C66 H66B 109.0 . . ? H66A C66 H66B 107.8 . . ? C68 C67 N11 115.4(6) . . ? C68 C67 H67A 108.4 . . ? N11 C67 H67A 108.4 . . ? C68 C67 H67B 108.4 . . ? N11 C67 H67B 108.4 . . ? H67A C67 H67B 107.5 . . ? C69 C68 C67 110.4(6) . . ? C69 C68 H68A 109.6 . . ? C67 C68 H68A 109.6 . . ? C69 C68 H68B 109.6 . . ? C67 C68 H68B 109.6 . . ? H68A C68 H68B 108.1 . . ? C70 C69 C68 108.6(7) . . ? C70 C69 H69A 110.0 . . ? C68 C69 H69A 110.0 . . ? C70 C69 H69B 110.0 . . ? C68 C69 H69B 110.0 . . ? H69A C69 H69B 108.3 . . ? C69 C70 C71 113.9(6) . . ? C69 C70 H70A 108.8 . . ? C71 C70 H70A 108.8 . . ? C69 C70 H70B 108.8 . . ? C71 C70 H70B 108.8 . . ? H70A C70 H70B 107.7 . . ? C72 C71 N11 108.8(5) . . ? C72 C71 C70 114.4(6) . . ? N11 C71 C70 111.2(6) . . ? C72 C71 H71 107.4 . . ? N11 C71 H71 107.4 . . ? C70 C71 H71 107.4 . . ? C73 C72 C71 112.5(7) . . ? C73 C72 C76 108.9(6) . . ? C71 C72 C76 116.2(5) . . ? C73 C72 H72 106.2 . . ? C71 C72 H72 106.2 . . ? C76 C72 H72 106.2 . . ? C72 C73 C74 106.0(5) . . ? C72 C73 H73A 110.5 . . ? C74 C73 H73A 110.5 . . ? C72 C73 H73B 110.5 . . ? C74 C73 H73B 110.5 . . ? H73A C73 H73B 108.7 . . ? C75 C74 C73 107.7(6) . . ? C75 C74 C77 117.5(5) . . ? C73 C74 C77 107.4(6) . . ? C75 C74 H74 108.0 . . ? C73 C74 H74 108.0 . . ? C77 C74 H74 108.0 . . ? N11 C75 C74 115.4(5) . . ? N11 C75 H75A 108.4 . . ? C74 C75 H75A 108.4 . . ? N11 C75 H75B 108.4 . . ? C74 C75 H75B 108.4 . . ? H75A C75 H75B 107.5 . . ? N12 C76 C72 114.3(6) . . ? N12 C76 H76A 108.7 . . ? C72 C76 H76A 108.7 . . ? N12 C76 H76B 108.7 . . ? C72 C76 H76B 108.7 . . ? H76A C76 H76B 107.6 . . ? C78 C77 C74 116.2(6) . . ? C78 C77 N12 106.8(5) . . ? C74 C77 N12 112.0(5) . . ? C78 C77 H77 107.1 . . ? C74 C77 H77 107.1 . . ? N12 C77 H77 107.1 . . ? C77 C78 C79 110.2(6) . . ? C77 C78 H78A 109.6 . . ? C79 C78 H78A 109.6 . . ? C77 C78 H78B 109.6 . . ? C79 C78 H78B 109.6 . . ? H78A C78 H78B 108.1 . . ? C80 C79 C78 110.8(6) . . ? C80 C79 H79A 109.5 . . ? C78 C79 H79A 109.5 . . ? C80 C79 H79B 109.5 . . ? C78 C79 H79B 109.5 . . ? H79A C79 H79B 108.1 . . ? C79 C80 C81 110.5(6) . . ? C79 C80 H80A 109.6 . . ? C81 C80 H80A 109.6 . . ? C79 C80 H80B 109.6 . . ? C81 C80 H80B 109.6 . . ? H80A C80 H80B 108.1 . . ? N12 C81 C80 113.7(6) . . ? N12 C81 H81A 108.8 . . ? C80 C81 H81A 108.8 . . ? N12 C81 H81B 108.8 . . ? C80 C81 H81B 108.8 . . ? H81A C81 H81B 107.7 . . ? N13 C82 C83 117.0(6) . . ? N13 C82 H82A 108.1 . . ? C83 C82 H82A 108.1 . . ? N13 C82 H82B 108.1 . . ? C83 C82 H82B 108.1 . . ? H82A C82 H82B 107.3 . . ? C82 C83 C84 109.3(7) . . ? C82 C83 H83A 109.8 . . ? C84 C83 H83A 109.8 . . ? C82 C83 H83B 109.8 . . ? C84 C83 H83B 109.8 . . ? H83A C83 H83B 108.3 . . ? C85 C84 C83 108.5(6) . . ? C85 C84 H84A 110.0 . . ? C83 C84 H84A 110.0 . . ? C85 C84 H84B 110.0 . . ? C83 C84 H84B 110.0 . . ? H84A C84 H84B 108.4 . . ? C84 C85 C86 114.6(6) . . ? C84 C85 H85A 108.6 . . ? C86 C85 H85A 108.6 . . ? C84 C85 H85B 108.6 . . ? C86 C85 H85B 108.6 . . ? H85A C85 H85B 107.6 . . ? C85 C86 C87 115.4(6) . . ? C85 C86 N13 113.5(6) . . ? C87 C86 N13 111.7(5) . . ? C85 C86 H86 105.0 . . ? C87 C86 H86 105.0 . . ? N13 C86 H86 105.0 . . ? C86 C87 C91 116.6(5) . . ? C86 C87 C88 108.8(6) . . ? C91 C87 C88 107.5(6) . . ? C86 C87 H87 107.9 . . ? C91 C87 H87 107.9 . . ? C88 C87 H87 107.9 . . ? C89 C88 C87 106.7(6) . . ? C89 C88 H88A 110.4 . . ? C87 C88 H88A 110.4 . . ? C89 C88 H88B 110.4 . . ? C87 C88 H88B 110.4 . . ? H88A C88 H88B 108.6 . . ? C92 C89 C88 107.7(6) . . ? C92 C89 C90 116.5(5) . . ? C88 C89 C90 108.6(6) . . ? C92 C89 H89 107.9 . . ? C88 C89 H89 107.9 . . ? C90 C89 H89 107.9 . . ? N13 C90 C89 116.3(6) . . ? N13 C90 H90A 108.2 . . ? C89 C90 H90A 108.2 . . ? N13 C90 H90B 108.2 . . ? C89 C90 H90B 108.2 . . ? H90A C90 H90B 107.4 . . ? N14 C91 C87 116.2(5) . . ? N14 C91 H91A 108.2 . . ? C87 C91 H91A 108.2 . . ? N14 C91 H91B 108.2 . . ? C87 C91 H91B 108.2 . . ? H91A C91 H91B 107.4 . . ? N14 C92 C89 114.6(5) . . ? N14 C92 C93 107.1(5) . . ? C89 C92 C93 114.6(6) . . ? N14 C92 H92 106.6 . . ? C89 C92 H92 106.6 . . ? C93 C92 H92 106.6 . . ? C94 C93 C92 109.2(6) . . ? C94 C93 H93A 109.8 . . ? C92 C93 H93A 109.8 . . ? C94 C93 H93B 109.8 . . ? C92 C93 H93B 109.8 . . ? H93A C93 H93B 108.3 . . ? C95 C94 C93 108.6(6) . . ? C95 C94 H94A 110.0 . . ? C93 C94 H94A 110.0 . . ? C95 C94 H94B 110.0 . . ? C93 C94 H94B 110.0 . . ? H94A C94 H94B 108.3 . . ? C96 C95 C94 112.6(6) . . ? C96 C95 H95A 109.1 . . ? C94 C95 H95A 109.1 . . ? C96 C95 H95B 109.1 . . ? C94 C95 H95B 109.1 . . ? H95A C95 H95B 107.8 . . ? N14 C96 C95 114.9(6) . . ? N14 C96 H96A 108.5 . . ? C95 C96 H96A 108.5 . . ? N14 C96 H96B 108.5 . . ? C95 C96 H96B 108.5 . . ? H96A C96 H96B 107.5 . . ? C98 C97 H97A 109.5 . . ? C98 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C98 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C103 C98 C99 117.4(6) . . ? C103 C98 C97 121.6(6) . . ? C99 C98 C97 121.0(6) . . ? C100 C99 C98 120.3(6) . . ? C100 C99 H99 119.9 . . ? C98 C99 H99 119.9 . . ? C99 C100 C101 121.5(6) . . ? C99 C100 H100 119.3 . . ? C101 C100 H100 119.3 . . ? C102 C101 C100 118.6(6) . . ? C102 C101 H101 120.7 . . ? C100 C101 H101 120.7 . . ? C101 C102 C103 119.7(6) . . ? C101 C102 H102 120.2 . . ? C103 C102 H102 120.2 . . ? C98 C103 C102 122.4(6) . . ? C98 C103 H103 118.8 . . ? C102 C103 H103 118.8 . . ? C105 C104 H10D 109.5 . . ? C105 C104 H10E 109.5 . . ? H10D C104 H10E 109.5 . . ? C105 C104 H10F 109.5 . . ? H10D C104 H10F 109.5 . . ? H10E C104 H10F 109.5 . . ? C110 C105 C106 115.2(7) . . ? C110 C105 C104 121.6(7) . . ? C106 C105 C104 123.1(8) . . ? C107 C106 C105 121.0(7) . . ? C107 C106 H106 119.5 . . ? C105 C106 H106 119.5 . . ? C108 C107 C106 121.4(7) . . ? C108 C107 H107 119.3 . . ? C106 C107 H107 119.3 . . ? C107 C108 C109 118.6(7) . . ? C107 C108 H108 120.7 . . ? C109 C108 H108 120.7 . . ? C110 C109 C108 121.6(7) . . ? C110 C109 H109 119.2 . . ? C108 C109 H109 119.2 . . ? C109 C110 C105 122.2(7) . . ? C109 C110 H110 118.9 . . ? C105 C110 H110 118.9 . . ? 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 68.9(3) . . . . ? N3 Mg1 Si1 N1 -138.1(3) . . . . ? Si4 Mg1 Si1 N1 82.4(2) . . . . ? Si6 Mg1 Si1 N1 -165.6(3) . . . . ? Si2 Mg1 Si1 N1 0.1(2) . . . . ? Si3 Mg1 Si1 N1 37.9(3) . . . . ? Si5 Mg1 Si1 N1 -113.6(2) . . . . ? N2 Mg1 Si1 C3 -102.7(3) . . . . ? N1 Mg1 Si1 C3 -171.6(3) . . . . ? N3 Mg1 Si1 C3 50.3(2) . . . . ? Si4 Mg1 Si1 C3 -89.22(19) . . . . ? Si6 Mg1 Si1 C3 22.76(19) . . . . ? Si2 Mg1 Si1 C3 -171.52(19) . . . . ? Si3 Mg1 Si1 C3 -133.7(3) . . . . ? Si5 Mg1 Si1 C3 74.76(19) . . . . ? N2 Mg1 Si1 C1 156.0(3) . . . . ? N1 Mg1 Si1 C1 87.1(3) . . . . ? N3 Mg1 Si1 C1 -51.0(3) . . . . ? Si4 Mg1 Si1 C1 169.5(2) . . . . ? Si6 Mg1 Si1 C1 -78.5(2) . . . . ? Si2 Mg1 Si1 C1 87.2(2) . . . . ? Si3 Mg1 Si1 C1 125.0(3) . . . . ? Si5 Mg1 Si1 C1 -26.5(2) . . . . ? N2 Mg1 Si1 C2 -1.2(3) . . . . ? N1 Mg1 Si1 C2 -70.2(4) . . . . ? N3 Mg1 Si1 C2 151.7(3) . . . . ? Si4 Mg1 Si1 C2 12.3(3) . . . . ? Si6 Mg1 Si1 C2 124.2(3) . . . . ? Si2 Mg1 Si1 C2 -70.1(3) . . . . ? Si3 Mg1 Si1 C2 -32.3(3) . . . . ? Si5 Mg1 Si1 C2 176.2(3) . . . . ? N2 Mg1 Si2 N1 -137.6(3) . . . . ? N3 Mg1 Si2 N1 66.1(3) . . . . ? Si1 Mg1 Si2 N1 -0.1(2) . . . . ? Si4 Mg1 Si2 N1 -110.0(3) . . . . ? Si6 Mg1 Si2 N1 41.4(3) . . . . ? Si3 Mg1 Si2 N1 -165.5(3) . . . . ? Si5 Mg1 Si2 N1 74.4(3) . . . . ? N2 Mg1 Si2 C4 154.1(3) . . . . ? N1 Mg1 Si2 C4 -68.2(4) . . . . ? N3 Mg1 Si2 C4 -2.2(3) . . . . ? Si1 Mg1 Si2 C4 -68.4(3) . . . . ? Si4 Mg1 Si2 C4 -178.2(3) . . . . ? Si6 Mg1 Si2 C4 -26.8(4) . . . . ? Si3 Mg1 Si2 C4 126.2(3) . . . . ? Si5 Mg1 Si2 C4 6.2(3) . . . . ? N2 Mg1 Si2 C6 54.4(2) . . . . ? N1 Mg1 Si2 C6 -167.9(3) . . . . ? N3 Mg1 Si2 C6 -101.9(3) . . . . ? Si1 Mg1 Si2 C6 -168.1(2) . . . . ? Si4 Mg1 Si2 C6 82.10(19) . . . . ? Si6 Mg1 Si2 C6 -126.5(3) . . . . ? Si3 Mg1 Si2 C6 26.5(2) . . . . ? Si5 Mg1 Si2 C6 -93.5(2) . . . . ? N2 Mg1 Si2 C5 -45.7(3) . . . . ? N1 Mg1 Si2 C5 92.0(4) . . . . ? N3 Mg1 Si2 C5 158.0(3) . . . . ? Si1 Mg1 Si2 C5 91.8(2) . . . . ? Si4 Mg1 Si2 C5 -18.0(3) . . . . ? Si6 Mg1 Si2 C5 133.4(3) . . . . ? Si3 Mg1 Si2 C5 -73.6(3) . . . . ? Si5 Mg1 Si2 C5 166.4(2) . . . . ? N1 Mg1 Si3 N2 75.3(3) . . . . ? N3 Mg1 Si3 N2 -131.6(3) . . . . ? Si1 Mg1 Si3 N2 52.5(3) . . . . ? Si4 Mg1 Si3 N2 -1.0(3) . . . . ? Si6 Mg1 Si3 N2 -105.1(3) . . . . ? Si2 Mg1 Si3 N2 84.1(3) . . . . ? Si5 Mg1 Si3 N2 -158.5(3) . . . . ? N2 Mg1 Si3 C8 -177.6(3) . . . . ? N1 Mg1 Si3 C8 -102.2(3) . . . . ? N3 Mg1 Si3 C8 50.8(2) . . . . ? Si1 Mg1 Si3 C8 -125.1(3) . . . . ? Si4 Mg1 Si3 C8 -178.5(2) . . . . ? Si6 Mg1 Si3 C8 77.3(2) . . . . ? Si2 Mg1 Si3 C8 -93.4(2) . . . . ? Si5 Mg1 Si3 C8 23.9(2) . . . . ? N2 Mg1 Si3 C7 80.9(4) . . . . ? N1 Mg1 Si3 C7 156.3(3) . . . . ? N3 Mg1 Si3 C7 -50.7(3) . . . . ? Si1 Mg1 Si3 C7 133.4(3) . . . . ? Si4 Mg1 Si3 C7 80.0(3) . . . . ? Si6 Mg1 Si3 C7 -24.2(3) . . . . ? Si2 Mg1 Si3 C7 165.1(3) . . . . ? Si5 Mg1 Si3 C7 -77.6(3) . . . . ? N2 Mg1 Si3 C9 -76.6(4) . . . . ? N1 Mg1 Si3 C9 -1.3(3) . . . . ? N3 Mg1 Si3 C9 151.8(3) . . . . ? Si1 Mg1 Si3 C9 -24.1(4) . . . . ? Si4 Mg1 Si3 C9 -77.6(3) . . . . ? Si6 Mg1 Si3 C9 178.3(3) . . . . ? Si2 Mg1 Si3 C9 7.5(3) . . . . ? Si5 Mg1 Si3 C9 124.9(3) . . . . ? N1 Mg1 Si4 N2 -130.4(3) . . . . ? N3 Mg1 Si4 N2 79.8(3) . . . . ? Si1 Mg1 Si4 N2 -159.3(3) . . . . ? Si6 Mg1 Si4 N2 86.0(3) . . . . ? Si2 Mg1 Si4 N2 -104.0(3) . . . . ? Si3 Mg1 Si4 N2 1.0(2) . . . . ? Si5 Mg1 Si4 N2 65.3(3) . . . . ? N2 Mg1 Si4 C12 -180.0(3) . . . . ? N1 Mg1 Si4 C12 49.6(2) . . . . ? N3 Mg1 Si4 C12 -100.2(3) . . . . ? Si1 Mg1 Si4 C12 20.7(2) . . . . ? Si6 Mg1 Si4 C12 -93.9(2) . . . . ? Si2 Mg1 Si4 C12 76.0(2) . . . . ? Si3 Mg1 Si4 C12 -179.0(2) . . . . ? Si5 Mg1 Si4 C12 -114.7(3) . . . . ? N2 Mg1 Si4 C11 -78.6(3) . . . . ? N1 Mg1 Si4 C11 151.0(3) . . . . ? N3 Mg1 Si4 C11 1.2(3) . . . . ? Si1 Mg1 Si4 C11 122.0(2) . . . . ? Si6 Mg1 Si4 C11 7.4(2) . . . . ? Si2 Mg1 Si4 C11 177.4(2) . . . . ? Si3 Mg1 Si4 C11 -77.6(2) . . . . ? Si5 Mg1 Si4 C11 -13.3(3) . . . . ? N2 Mg1 Si4 C10 80.3(4) . . . . ? N1 Mg1 Si4 C10 -50.1(3) . . . . ? N3 Mg1 Si4 C10 160.1(3) . . . . ? Si1 Mg1 Si4 C10 -79.1(3) . . . . ? Si6 Mg1 Si4 C10 166.3(3) . . . . ? Si2 Mg1 Si4 C10 -23.7(3) . . . . ? Si3 Mg1 Si4 C10 81.2(3) . . . . ? Si5 Mg1 Si4 C10 145.6(3) . . . . ? N2 Mg1 Si5 N3 63.8(3) . . . . ? N1 Mg1 Si5 N3 -139.7(3) . . . . ? Si1 Mg1 Si5 N3 -113.5(3) . . . . ? Si4 Mg1 Si5 N3 24.8(3) . . . . ? Si6 Mg1 Si5 N3 -0.1(2) . . . . ? Si2 Mg1 Si5 N3 -166.4(3) . . . . ? Si3 Mg1 Si5 N3 78.3(3) . . . . ? N2 Mg1 Si5 C13 -103.7(3) . . . . ? N1 Mg1 Si5 C13 52.8(2) . . . . ? N3 Mg1 Si5 C13 -167.5(3) . . . . ? Si1 Mg1 Si5 C13 78.98(19) . . . . ? Si4 Mg1 Si5 C13 -142.7(2) . . . . ? Si6 Mg1 Si5 C13 -167.6(2) . . . . ? Si2 Mg1 Si5 C13 26.0(2) . . . . ? Si3 Mg1 Si5 C13 -89.22(19) . . . . ? N2 Mg1 Si5 C14 154.4(3) . . . . ? N1 Mg1 Si5 C14 -49.1(3) . . . . ? N3 Mg1 Si5 C14 90.6(3) . . . . ? Si1 Mg1 Si5 C14 -22.9(2) . . . . ? Si4 Mg1 Si5 C14 115.4(3) . . . . ? Si6 Mg1 Si5 C14 90.5(2) . . . . ? Si2 Mg1 Si5 C14 -75.9(2) . . . . ? Si3 Mg1 Si5 C14 168.9(2) . . . . ? N2 Mg1 Si5 C15 -0.2(4) . . . . ? N1 Mg1 Si5 C15 156.3(3) . . . . ? N3 Mg1 Si5 C15 -64.0(4) . . . . ? Si1 Mg1 Si5 C15 -177.5(3) . . . . ? Si4 Mg1 Si5 C15 -39.2(4) . . . . ? Si6 Mg1 Si5 C15 -64.1(3) . . . . ? Si2 Mg1 Si5 C15 129.5(3) . . . . ? Si3 Mg1 Si5 C15 14.3(3) . . . . ? N2 Mg1 Si6 N3 -141.6(3) . . . . ? N1 Mg1 Si6 N3 64.9(3) . . . . ? Si1 Mg1 Si6 N3 74.5(2) . . . . ? Si4 Mg1 Si6 N3 -170.1(2) . . . . ? Si2 Mg1 Si6 N3 39.3(3) . . . . ? Si3 Mg1 Si6 N3 -114.6(2) . . . . ? Si5 Mg1 Si6 N3 0.1(2) . . . . ? N2 Mg1 Si6 C18 58.5(2) . . . . ? N1 Mg1 Si6 C18 -95.0(3) . . . . ? N3 Mg1 Si6 C18 -159.9(3) . . . . ? Si1 Mg1 Si6 C18 -85.4(2) . . . . ? Si4 Mg1 Si6 C18 30.0(2) . . . . ? Si2 Mg1 Si6 C18 -120.6(3) . . . . ? Si3 Mg1 Si6 C18 85.5(2) . . . . ? Si5 Mg1 Si6 C18 -159.8(2) . . . . ? N2 Mg1 Si6 C17 -44.4(3) . . . . ? N1 Mg1 Si6 C17 162.1(3) . . . . ? N3 Mg1 Si6 C17 97.2(3) . . . . ? Si1 Mg1 Si6 C17 171.8(2) . . . . ? Si4 Mg1 Si6 C17 -72.9(3) . . . . ? Si2 Mg1 Si6 C17 136.5(3) . . . . ? Si3 Mg1 Si6 C17 -17.4(3) . . . . ? Si5 Mg1 Si6 C17 97.3(3) . . . . ? N2 Mg1 Si6 C16 159.1(3) . . . . ? N1 Mg1 Si6 C16 5.7(4) . . . . ? N3 Mg1 Si6 C16 -59.2(4) . . . . ? Si1 Mg1 Si6 C16 15.3(3) . . . . ? Si4 Mg1 Si6 C16 130.6(3) . . . . ? Si2 Mg1 Si6 C16 -19.9(4) . . . . ? Si3 Mg1 Si6 C16 -173.8(3) . . . . ? Si5 Mg1 Si6 C16 -59.2(3) . . . . ? N6 Mg2 Si7 N4 -140.0(3) . . . . ? N5 Mg2 Si7 N4 64.9(3) . . . . ? Si10 Mg2 Si7 N4 77.6(3) . . . . ? Si11 Mg2 Si7 N4 -114.1(3) . . . . ? Si12 Mg2 Si7 N4 -167.5(3) . . . . ? Si8 Mg2 Si7 N4 -0.7(3) . . . . ? Si9 Mg2 Si7 N4 26.2(3) . . . . ? N6 Mg2 Si7 C19 54.7(2) . . . . ? N5 Mg2 Si7 C19 -100.4(3) . . . . ? N4 Mg2 Si7 C19 -165.3(3) . . . . ? Si10 Mg2 Si7 C19 -87.7(2) . . . . ? Si11 Mg2 Si7 C19 80.6(2) . . . . ? Si12 Mg2 Si7 C19 27.2(2) . . . . ? Si8 Mg2 Si7 C19 -166.0(2) . . . . ? Si9 Mg2 Si7 C19 -139.1(3) . . . . ? N6 Mg2 Si7 C20 -47.8(3) . . . . ? N5 Mg2 Si7 C20 157.0(3) . . . . ? N4 Mg2 Si7 C20 92.1(4) . . . . ? Si10 Mg2 Si7 C20 169.7(2) . . . . ? Si11 Mg2 Si7 C20 -22.0(2) . . . . ? Si12 Mg2 Si7 C20 -75.4(2) . . . . ? Si8 Mg2 Si7 C20 91.4(2) . . . . ? Si9 Mg2 Si7 C20 118.4(3) . . . . ? N6 Mg2 Si7 C21 158.9(3) . . . . ? N5 Mg2 Si7 C21 3.8(4) . . . . ? N4 Mg2 Si7 C21 -61.1(4) . . . . ? Si10 Mg2 Si7 C21 16.5(3) . . . . ? Si11 Mg2 Si7 C21 -175.2(3) . . . . ? Si12 Mg2 Si7 C21 131.4(3) . . . . ? Si8 Mg2 Si7 C21 -61.8(3) . . . . ? Si9 Mg2 Si7 C21 -34.9(4) . . . . ? N6 Mg2 Si8 N4 65.5(3) . . . . ? N5 Mg2 Si8 N4 -141.0(3) . . . . ? Si10 Mg2 Si8 N4 -114.0(3) . . . . ? Si11 Mg2 Si8 N4 75.9(3) . . . . ? Si12 Mg2 Si8 N4 37.9(3) . . . . ? Si9 Mg2 Si8 N4 -169.3(3) . . . . ? Si7 Mg2 Si8 N4 0.7(3) . . . . ? N6 Mg2 Si8 C22 -99.7(3) . . . . ? N5 Mg2 Si8 C22 53.9(2) . . . . ? N4 Mg2 Si8 C22 -165.2(3) . . . . ? Si10 Mg2 Si8 C22 80.89(18) . . . . ? Si11 Mg2 Si8 C22 -89.24(18) . . . . ? Si12 Mg2 Si8 C22 -127.2(3) . . . . ? Si9 Mg2 Si8 C22 25.52(18) . . . . ? Si7 Mg2 Si8 C22 -164.49(19) . . . . ? N6 Mg2 Si8 C23 157.5(3) . . . . ? N5 Mg2 Si8 C23 -49.0(3) . . . . ? N4 Mg2 Si8 C23 92.0(3) . . . . ? Si10 Mg2 Si8 C23 -22.0(2) . . . . ? Si11 Mg2 Si8 C23 167.9(2) . . . . ? Si12 Mg2 Si8 C23 129.9(3) . . . . ? Si9 Mg2 Si8 C23 -77.3(2) . . . . ? Si7 Mg2 Si8 C23 92.7(2) . . . . ? N6 Mg2 Si8 C24 1.0(3) . . . . ? N5 Mg2 Si8 C24 154.5(3) . . . . ? N4 Mg2 Si8 C24 -64.5(4) . . . . ? Si10 Mg2 Si8 C24 -178.5(3) . . . . ? Si11 Mg2 Si8 C24 11.4(3) . . . . ? Si12 Mg2 Si8 C24 -26.6(4) . . . . ? Si9 Mg2 Si8 C24 126.2(3) . . . . ? Si7 Mg2 Si8 C24 -63.8(3) . . . . ? N6 Mg2 Si9 N5 -130.6(3) . . . . ? N4 Mg2 Si9 N5 79.2(3) . . . . ? Si10 Mg2 Si9 N5 2.2(2) . . . . ? Si11 Mg2 Si9 N5 -158.6(3) . . . . ? Si12 Mg2 Si9 N5 -103.6(3) . . . . ? Si8 Mg2 Si9 N5 85.9(3) . . . . ? Si7 Mg2 Si9 N5 63.4(3) . . . . ? N6 Mg2 Si9 C25 53.0(2) . . . . ? N5 Mg2 Si9 C25 -176.5(3) . . . . ? N4 Mg2 Si9 C25 -97.3(2) . . . . ? Si10 Mg2 Si9 C25 -174.25(18) . . . . ? Si11 Mg2 Si9 C25 24.95(18) . . . . ? Si12 Mg2 Si9 C25 79.95(18) . . . . ? Si8 Mg2 Si9 C25 -90.54(18) . . . . ? Si7 Mg2 Si9 C25 -113.1(2) . . . . ? N6 Mg2 Si9 C27 152.7(3) . . . . ? N5 Mg2 Si9 C27 -76.7(3) . . . . ? N4 Mg2 Si9 C27 2.4(3) . . . . ? Si10 Mg2 Si9 C27 -74.5(2) . . . . ? Si11 Mg2 Si9 C27 124.7(2) . . . . ? Si12 Mg2 Si9 C27 179.7(2) . . . . ? Si8 Mg2 Si9 C27 9.2(2) . . . . ? Si7 Mg2 Si9 C27 -13.4(3) . . . . ? N6 Mg2 Si9 C26 -47.9(3) . . . . ? N5 Mg2 Si9 C26 82.7(3) . . . . ? N4 Mg2 Si9 C26 161.8(3) . . . . ? Si10 Mg2 Si9 C26 84.9(2) . . . . ? Si11 Mg2 Si9 C26 -75.9(2) . . . . ? Si12 Mg2 Si9 C26 -20.9(2) . . . . ? Si8 Mg2 Si9 C26 168.6(2) . . . . ? Si7 Mg2 Si9 C26 146.0(3) . . . . ? N6 Mg2 Si10 N5 72.0(3) . . . . ? N4 Mg2 Si10 N5 -134.7(3) . . . . ? Si11 Mg2 Si10 N5 48.0(3) . . . . ? Si12 Mg2 Si10 N5 81.6(3) . . . . ? Si8 Mg2 Si10 N5 -108.5(3) . . . . ? Si9 Mg2 Si10 N5 -2.2(2) . . . . ? Si7 Mg2 Si10 N5 -161.8(3) . . . . ? N6 Mg2 Si10 C30 -98.8(3) . . . . ? N5 Mg2 Si10 C30 -170.8(3) . . . . ? N4 Mg2 Si10 C30 54.5(2) . . . . ? Si11 Mg2 Si10 C30 -122.8(3) . . . . ? Si12 Mg2 Si10 C30 -89.2(2) . . . . ? Si8 Mg2 Si10 C30 80.7(2) . . . . ? Si9 Mg2 Si10 C30 -173.0(2) . . . . ? Si7 Mg2 Si10 C30 27.5(2) . . . . ? N6 Mg2 Si10 C29 160.7(3) . . . . ? N5 Mg2 Si10 C29 88.7(3) . . . . ? N4 Mg2 Si10 C29 -46.0(3) . . . . ? Si11 Mg2 Si10 C29 136.7(3) . . . . ? Si12 Mg2 Si10 C29 170.2(2) . . . . ? Si8 Mg2 Si10 C29 -19.9(2) . . . . ? Si9 Mg2 Si10 C29 86.5(2) . . . . ? Si7 Mg2 Si10 C29 -73.1(2) . . . . ? N6 Mg2 Si10 C28 2.2(3) . . . . ? N5 Mg2 Si10 C28 -69.7(4) . . . . ? N4 Mg2 Si10 C28 155.6(3) . . . . ? Si11 Mg2 Si10 C28 -21.7(4) . . . . ? Si12 Mg2 Si10 C28 11.8(3) . . . . ? Si8 Mg2 Si10 C28 -178.3(3) . . . . ? Si9 Mg2 Si10 C28 -72.0(3) . . . . ? Si7 Mg2 Si10 C28 128.5(3) . . . . ? N5 Mg2 Si11 N6 69.2(3) . . . . ? N4 Mg2 Si11 N6 -136.4(3) . . . . ? Si10 Mg2 Si11 N6 40.9(3) . . . . ? Si12 Mg2 Si11 N6 0.6(2) . . . . ? Si8 Mg2 Si11 N6 -163.9(3) . . . . ? Si9 Mg2 Si11 N6 82.6(2) . . . . ? Si7 Mg2 Si11 N6 -111.7(2) . . . . ? N6 Mg2 Si11 C32 -172.5(3) . . . . ? N5 Mg2 Si11 C32 -103.3(2) . . . . ? N4 Mg2 Si11 C32 51.0(2) . . . . ? Si10 Mg2 Si11 C32 -131.6(2) . . . . ? Si12 Mg2 Si11 C32 -171.94(18) . . . . ? Si8 Mg2 Si11 C32 23.62(18) . . . . ? Si9 Mg2 Si11 C32 -89.93(18) . . . . ? Si7 Mg2 Si11 C32 75.76(18) . . . . ? N6 Mg2 Si11 C33 85.7(3) . . . . ? N5 Mg2 Si11 C33 154.9(3) . . . . ? N4 Mg2 Si11 C33 -50.8(3) . . . . ? Si10 Mg2 Si11 C33 126.6(3) . . . . ? Si12 Mg2 Si11 C33 86.2(2) . . . . ? Si8 Mg2 Si11 C33 -78.2(2) . . . . ? Si9 Mg2 Si11 C33 168.2(2) . . . . ? Si7 Mg2 Si11 C33 -26.1(2) . . . . ? N6 Mg2 Si11 C31 -71.2(3) . . . . ? N5 Mg2 Si11 C31 -2.0(3) . . . . ? N4 Mg2 Si11 C31 152.4(3) . . . . ? Si10 Mg2 Si11 C31 -30.3(3) . . . . ? Si12 Mg2 Si11 C31 -70.6(3) . . . . ? Si8 Mg2 Si11 C31 125.0(3) . . . . ? Si9 Mg2 Si11 C31 11.4(3) . . . . ? Si7 Mg2 Si11 C31 177.1(3) . . . . ? N5 Mg2 Si12 N6 -136.7(3) . . . . ? N4 Mg2 Si12 N6 67.9(3) . . . . ? Si10 Mg2 Si12 N6 -164.7(3) . . . . ? Si11 Mg2 Si12 N6 -0.6(2) . . . . ? Si8 Mg2 Si12 N6 44.4(3) . . . . ? Si9 Mg2 Si12 N6 -109.3(2) . . . . ? Si7 Mg2 Si12 N6 75.7(2) . . . . ? N6 Mg2 Si12 C35 -165.6(3) . . . . ? N5 Mg2 Si12 C35 57.8(2) . . . . ? N4 Mg2 Si12 C35 -97.7(3) . . . . ? Si10 Mg2 Si12 C35 29.7(2) . . . . ? Si11 Mg2 Si12 C35 -166.1(2) . . . . ? Si8 Mg2 Si12 C35 -121.1(3) . . . . ? Si9 Mg2 Si12 C35 85.1(2) . . . . ? Si7 Mg2 Si12 C35 -89.9(2) . . . . ? N6 Mg2 Si12 C34 -64.7(4) . . . . ? N5 Mg2 Si12 C34 158.7(3) . . . . ? N4 Mg2 Si12 C34 3.2(3) . . . . ? Si10 Mg2 Si12 C34 130.6(3) . . . . ? Si11 Mg2 Si12 C34 -65.2(3) . . . . ? Si8 Mg2 Si12 C34 -20.2(4) . . . . ? Si9 Mg2 Si12 C34 -174.0(3) . . . . ? Si7 Mg2 Si12 C34 11.0(3) . . . . ? N6 Mg2 Si12 C36 92.5(3) . . . . ? N5 Mg2 Si12 C36 -44.2(3) . . . . ? N4 Mg2 Si12 C36 160.4(3) . . . . ? Si10 Mg2 Si12 C36 -72.2(2) . . . . ? Si11 Mg2 Si12 C36 91.9(2) . . . . ? Si8 Mg2 Si12 C36 136.9(3) . . . . ? Si9 Mg2 Si12 C36 -16.8(2) . . . . ? Si7 Mg2 Si12 C36 168.2(2) . . . . ? C4 Si2 N1 Si1 -48.9(4) . . . . ? C6 Si2 N1 Si1 -167.5(3) . . . . ? C5 Si2 N1 Si1 74.3(4) . . . . ? Mg1 Si2 N1 Si1 179.8(5) . . . . ? C4 Si2 N1 Mg1 131.3(3) . . . . ? C6 Si2 N1 Mg1 12.7(3) . . . . ? C5 Si2 N1 Mg1 -105.5(3) . . . . ? C3 Si1 N1 Si2 -170.9(3) . . . . ? C1 Si1 N1 Si2 69.4(4) . . . . ? C2 Si1 N1 Si2 -51.3(4) . . . . ? Mg1 Si1 N1 Si2 -179.8(5) . . . . ? C3 Si1 N1 Mg1 8.9(3) . . . . ? C1 Si1 N1 Mg1 -110.8(3) . . . . ? C2 Si1 N1 Mg1 128.5(3) . . . . ? N2 Mg1 N1 Si2 49.8(3) . . . . ? N3 Mg1 N1 Si2 -131.3(2) . . . . ? Si1 Mg1 N1 Si2 179.8(4) . . . . ? Si4 Mg1 N1 Si2 74.1(2) . . . . ? Si6 Mg1 N1 Si2 -160.63(16) . . . . ? Si3 Mg1 N1 Si2 18.7(3) . . . . ? Si5 Mg1 N1 Si2 -112.1(2) . . . . ? N2 Mg1 N1 Si1 -130.0(2) . . . . ? N3 Mg1 N1 Si1 48.9(3) . . . . ? Si4 Mg1 N1 Si1 -105.7(2) . . . . ? Si6 Mg1 N1 Si1 19.6(3) . . . . ? Si2 Mg1 N1 Si1 -179.8(4) . . . . ? Si3 Mg1 N1 Si1 -161.09(15) . . . . ? Si5 Mg1 N1 Si1 68.1(2) . . . . ? C12 Si4 N2 Si3 -178.2(3) . . . . ? C11 Si4 N2 Si3 -58.4(4) . . . . ? C10 Si4 N2 Si3 62.7(4) . . . . ? Mg1 Si4 N2 Si3 -178.2(5) . . . . ? C12 Si4 N2 Mg1 0.0(3) . . . . ? C11 Si4 N2 Mg1 119.8(3) . . . . ? C10 Si4 N2 Mg1 -119.1(3) . . . . ? C8 Si3 N2 Si4 -179.3(3) . . . . ? C7 Si3 N2 Si4 60.9(4) . . . . ? C9 Si3 N2 Si4 -59.1(4) . . . . ? Mg1 Si3 N2 Si4 178.2(5) . . . . ? C8 Si3 N2 Mg1 2.5(3) . . . . ? C7 Si3 N2 Mg1 -117.3(3) . . . . ? C9 Si3 N2 Mg1 122.7(3) . . . . ? N1 Mg1 N2 Si4 58.7(3) . . . . ? N3 Mg1 N2 Si4 -120.2(3) . . . . ? Si1 Mg1 N2 Si4 27.9(3) . . . . ? Si6 Mg1 N2 Si4 -100.0(2) . . . . ? Si2 Mg1 N2 Si4 79.6(2) . . . . ? Si3 Mg1 N2 Si4 -178.3(4) . . . . ? Si5 Mg1 N2 Si4 -148.30(17) . . . . ? N1 Mg1 N2 Si3 -123.1(3) . . . . ? N3 Mg1 N2 Si3 58.1(3) . . . . ? Si1 Mg1 N2 Si3 -153.78(17) . . . . ? Si4 Mg1 N2 Si3 178.3(4) . . . . ? Si6 Mg1 N2 Si3 78.2(2) . . . . ? Si2 Mg1 N2 Si3 -102.1(2) . . . . ? Si5 Mg1 N2 Si3 30.0(4) . . . . ? C13 Si5 N3 Si6 -167.0(3) . . . . ? C14 Si5 N3 Si6 72.5(4) . . . . ? C15 Si5 N3 Si6 -45.8(4) . . . . ? Mg1 Si5 N3 Si6 179.8(5) . . . . ? C13 Si5 N3 Mg1 13.2(3) . . . . ? C14 Si5 N3 Mg1 -107.3(3) . . . . ? C15 Si5 N3 Mg1 134.4(3) . . . . ? C18 Si6 N3 Si5 -158.3(3) . . . . ? C17 Si6 N3 Si5 82.6(4) . . . . ? C16 Si6 N3 Si5 -39.9(4) . . . . ? Mg1 Si6 N3 Si5 -179.9(4) . . . . ? C18 Si6 N3 Mg1 21.5(3) . . . . ? C17 Si6 N3 Mg1 -97.5(3) . . . . ? C16 Si6 N3 Mg1 140.0(3) . . . . ? N2 Mg1 N3 Si5 -134.4(2) . . . . ? N1 Mg1 N3 Si5 46.7(3) . . . . ? Si1 Mg1 N3 Si5 68.0(2) . . . . ? Si4 Mg1 N3 Si5 -167.28(16) . . . . ? Si6 Mg1 N3 Si5 179.9(4) . . . . ? Si2 Mg1 N3 Si5 18.0(3) . . . . ? Si3 Mg1 N3 Si5 -110.4(2) . . . . ? N2 Mg1 N3 Si6 45.8(3) . . . . ? N1 Mg1 N3 Si6 -133.1(2) . . . . ? Si1 Mg1 N3 Si6 -111.9(2) . . . . ? Si4 Mg1 N3 Si6 12.9(3) . . . . ? Si2 Mg1 N3 Si6 -161.85(15) . . . . ? Si3 Mg1 N3 Si6 69.7(2) . . . . ? Si5 Mg1 N3 Si6 -179.9(4) . . . . ? C19 Si7 N4 Si8 -165.7(3) . . . . ? C20 Si7 N4 Si8 74.6(4) . . . . ? C21 Si7 N4 Si8 -44.5(4) . . . . ? Mg2 Si7 N4 Si8 178.7(5) . . . . ? C19 Si7 N4 Mg2 15.6(4) . . . . ? C20 Si7 N4 Mg2 -104.2(3) . . . . ? C21 Si7 N4 Mg2 136.7(3) . . . . ? C22 Si8 N4 Si7 -163.1(3) . . . . ? C23 Si8 N4 Si7 76.5(4) . . . . ? C24 Si8 N4 Si7 -44.2(4) . . . . ? Mg2 Si8 N4 Si7 -178.8(5) . . . . ? C22 Si8 N4 Mg2 15.7(3) . . . . ? C23 Si8 N4 Mg2 -104.8(3) . . . . ? C24 Si8 N4 Mg2 134.6(3) . . . . ? N6 Mg2 N4 Si7 46.5(3) . . . . ? N5 Mg2 N4 Si7 -134.3(2) . . . . ? Si10 Mg2 N4 Si7 -111.0(2) . . . . ? Si11 Mg2 N4 Si7 67.9(3) . . . . ? Si12 Mg2 N4 Si7 16.6(4) . . . . ? Si8 Mg2 N4 Si7 178.8(5) . . . . ? Si9 Mg2 N4 Si7 -167.14(16) . . . . ? N6 Mg2 N4 Si8 -132.3(2) . . . . ? N5 Mg2 N4 Si8 46.9(3) . . . . ? Si10 Mg2 N4 Si8 70.2(2) . . . . ? Si11 Mg2 N4 Si8 -110.9(2) . . . . ? Si12 Mg2 N4 Si8 -162.16(15) . . . . ? Si9 Mg2 N4 Si8 14.1(3) . . . . ? Si7 Mg2 N4 Si8 -178.8(5) . . . . ? C30 Si10 N5 Si9 -174.5(3) . . . . ? C29 Si10 N5 Si9 66.6(4) . . . . ? C28 Si10 N5 Si9 -53.9(4) . . . . ? Mg2 Si10 N5 Si9 175.8(5) . . . . ? C30 Si10 N5 Mg2 9.7(3) . . . . ? C29 Si10 N5 Mg2 -109.3(3) . . . . ? C28 Si10 N5 Mg2 130.2(3) . . . . ? C25 Si9 N5 Si10 -172.1(3) . . . . ? C27 Si9 N5 Si10 -53.6(4) . . . . ? C26 Si9 N5 Si10 68.6(4) . . . . ? Mg2 Si9 N5 Si10 -175.8(5) . . . . ? C25 Si9 N5 Mg2 3.7(3) . . . . ? C27 Si9 N5 Mg2 122.2(3) . . . . ? C26 Si9 N5 Mg2 -115.6(3) . . . . ? N6 Mg2 N5 Si10 -126.0(2) . . . . ? N4 Mg2 N5 Si10 54.7(3) . . . . ? Si11 Mg2 N5 Si10 -155.61(16) . . . . ? Si12 Mg2 N5 Si10 -104.4(2) . . . . ? Si8 Mg2 N5 Si10 75.2(2) . . . . ? Si9 Mg2 N5 Si10 176.1(4) . . . . ? Si7 Mg2 N5 Si10 25.8(4) . . . . ? N6 Mg2 N5 Si9 57.9(3) . . . . ? N4 Mg2 N5 Si9 -121.3(2) . . . . ? Si10 Mg2 N5 Si9 -176.1(4) . . . . ? Si11 Mg2 N5 Si9 28.3(3) . . . . ? Si12 Mg2 N5 Si9 79.5(2) . . . . ? Si8 Mg2 N5 Si9 -100.9(2) . . . . ? Si7 Mg2 N5 Si9 -150.31(16) . . . . ? C32 Si11 N6 Si12 -171.1(3) . . . . ? C33 Si11 N6 Si12 69.5(4) . . . . ? C31 Si11 N6 Si12 -51.7(4) . . . . ? Mg2 Si11 N6 Si12 -178.9(4) . . . . ? C32 Si11 N6 Mg2 7.8(3) . . . . ? C33 Si11 N6 Mg2 -111.5(3) . . . . ? C31 Si11 N6 Mg2 127.3(3) . . . . ? C35 Si12 N6 Si11 -165.7(3) . . . . ? C34 Si12 N6 Si11 -46.6(4) . . . . ? C36 Si12 N6 Si11 74.6(4) . . . . ? Mg2 Si12 N6 Si11 178.9(4) . . . . ? C35 Si12 N6 Mg2 15.3(3) . . . . ? C34 Si12 N6 Mg2 134.5(3) . . . . ? C36 Si12 N6 Mg2 -104.3(3) . . . . ? N5 Mg2 N6 Si11 -128.4(2) . . . . ? N4 Mg2 N6 Si11 50.8(3) . . . . ? Si10 Mg2 N6 Si11 -158.99(15) . . . . ? Si12 Mg2 N6 Si11 -179.0(4) . . . . ? Si8 Mg2 N6 Si11 21.7(3) . . . . ? Si9 Mg2 N6 Si11 -104.6(2) . . . . ? Si7 Mg2 N6 Si11 70.2(2) . . . . ? N5 Mg2 N6 Si12 50.5(3) . . . . ? N4 Mg2 N6 Si12 -130.2(2) . . . . ? Si10 Mg2 N6 Si12 20.0(3) . . . . ? Si11 Mg2 N6 Si12 179.0(4) . . . . ? Si8 Mg2 N6 Si12 -159.28(15) . . . . ? Si9 Mg2 N6 Si12 74.3(2) . . . . ? Si7 Mg2 N6 Si12 -110.8(2) . . . . ? N10 Li1 N7 C60 90.0(7) . . . . ? N8 Li1 N7 C60 -48.5(6) . . . . ? N9 Li1 N7 C60 -163.8(7) . . . . ? N10 Li1 N7 C52 -35.4(7) . . . . ? N8 Li1 N7 C52 -173.9(4) . . . . ? N9 Li1 N7 C52 70.8(8) . . . . ? N10 Li1 N7 C56 -150.1(5) . . . . ? N8 Li1 N7 C56 71.4(5) . . . . ? N9 Li1 N7 C56 -43.9(8) . . . . ? N10 Li1 N8 C62 -71.0(9) . . . . ? N7 Li1 N8 C62 46.3(7) . . . . ? N9 Li1 N8 C62 -176.5(6) . . . . ? N10 Li1 N8 C66 63.1(8) . . . . ? N7 Li1 N8 C66 -179.6(5) . . . . ? N9 Li1 N8 C66 -42.4(7) . . . . ? N10 Li1 N8 C61 173.6(7) . . . . ? N7 Li1 N8 C61 -69.1(5) . . . . ? N9 Li1 N8 C61 68.0(6) . . . . ? N10 Li1 N9 C46 -60.9(6) . . . . ? N7 Li1 N9 C46 -178.5(7) . . . . ? N8 Li1 N9 C46 77.5(7) . . . . ? N10 Li1 N9 C51 -178.7(6) . . . . ? N7 Li1 N9 C51 63.7(9) . . . . ? N8 Li1 N9 C51 -40.3(7) . . . . ? N10 Li1 N9 C47 54.4(6) . . . . ? N7 Li1 N9 C47 -63.1(9) . . . . ? N8 Li1 N9 C47 -167.1(6) . . . . ? N7 Li1 N10 C45 76.2(7) . . . . ? N8 Li1 N10 C45 -177.9(7) . . . . ? N9 Li1 N10 C45 -61.6(6) . . . . ? N7 Li1 N10 C37 -41.0(7) . . . . ? N8 Li1 N10 C37 64.9(8) . . . . ? N9 Li1 N10 C37 -178.8(5) . . . . ? N7 Li1 N10 C41 -151.4(6) . . . . ? N8 Li1 N10 C41 -45.5(9) . . . . ? N9 Li1 N10 C41 70.8(6) . . . . ? N13 Li2 N11 C75 80.2(6) . . . . ? N14 Li2 N11 C75 -174.5(6) . . . . ? N12 Li2 N11 C75 -59.8(5) . . . . ? N13 Li2 N11 C67 -38.7(6) . . . . ? N14 Li2 N11 C67 66.6(7) . . . . ? N12 Li2 N11 C67 -178.7(4) . . . . ? N13 Li2 N11 C71 -155.5(5) . . . . ? N14 Li2 N11 C71 -50.2(8) . . . . ? N12 Li2 N11 C71 64.5(5) . . . . ? N11 Li2 N12 C76 -60.3(5) . . . . ? N13 Li2 N12 C76 -178.7(7) . . . . ? N14 Li2 N12 C76 74.6(5) . . . . ? N11 Li2 N12 C81 -179.2(4) . . . . ? N13 Li2 N12 C81 62.5(8) . . . . ? N14 Li2 N12 C81 -44.2(6) . . . . ? N11 Li2 N12 C77 57.0(5) . . . . ? N13 Li2 N12 C77 -61.3(8) . . . . ? N14 Li2 N12 C77 -168.0(4) . . . . ? N11 Li2 N13 C90 86.3(6) . . . . ? N14 Li2 N13 C90 -49.2(5) . . . . ? N12 Li2 N13 C90 -165.8(6) . . . . ? N11 Li2 N13 C82 -38.9(6) . . . . ? N14 Li2 N13 C82 -174.3(4) . . . . ? N12 Li2 N13 C82 69.0(8) . . . . ? N11 Li2 N13 C86 -155.2(5) . . . . ? N14 Li2 N13 C86 69.4(4) . . . . ? N12 Li2 N13 C86 -47.3(8) . . . . ? N11 Li2 N14 C92 -69.4(8) . . . . ? N13 Li2 N14 C92 47.6(5) . . . . ? N12 Li2 N14 C92 -172.7(5) . . . . ? N11 Li2 N14 C96 63.0(8) . . . . ? N13 Li2 N14 C96 180.0(5) . . . . ? N12 Li2 N14 C96 -40.3(6) . . . . ? N11 Li2 N14 C91 175.1(6) . . . . ? N13 Li2 N14 C91 -67.9(4) . . . . ? N12 Li2 N14 C91 71.8(5) . . . . ? C45 N10 C37 C38 83.7(9) . . . . ? C41 N10 C37 C38 -48.9(9) . . . . ? Li1 N10 C37 C38 -158.2(7) . . . . ? N10 C37 C38 C39 55.4(12) . . . . ? C37 C38 C39 C40 -58.3(11) . . . . ? C38 C39 C40 C41 59.5(11) . . . . ? C39 C40 C41 C42 -171.9(8) . . . . ? C39 C40 C41 N10 -55.9(10) . . . . ? C45 N10 C41 C42 44.8(10) . . . . ? C37 N10 C41 C42 171.4(7) . . . . ? Li1 N10 C41 C42 -82.2(7) . . . . ? C45 N10 C41 C40 -78.6(10) . . . . ? C37 N10 C41 C40 48.0(9) . . . . ? Li1 N10 C41 C40 154.4(7) . . . . ? C40 C41 C42 C43 68.5(12) . . . . ? N10 C41 C42 C43 -54.4(10) . . . . ? C40 C41 C42 C46 -162.9(7) . . . . ? N10 C41 C42 C46 74.1(9) . . . . ? C41 C42 C43 C44 66.4(12) . . . . ? C46 C42 C43 C44 -67.2(10) . . . . ? C42 C43 C44 C47 68.4(11) . . . . ? C42 C43 C44 C45 -57.3(11) . . . . ? C37 N10 C45 C44 -173.5(6) . . . . ? C41 N10 C45 C44 -48.7(10) . . . . ? Li1 N10 C45 C44 75.2(7) . . . . ? C47 C44 C45 N10 -69.3(10) . . . . ? C43 C44 C45 N10 51.7(9) . . . . ? C51 N9 C46 C42 -172.6(8) . . . . ? C47 N9 C46 C42 -53.6(9) . . . . ? Li1 N9 C46 C42 64.3(8) . . . . ? C43 C42 C46 N9 64.5(9) . . . . ? C41 C42 C46 N9 -71.1(11) . . . . ? C45 C44 C47 C48 -63.0(11) . . . . ? C43 C44 C47 C48 176.3(8) . . . . ? C45 C44 C47 N9 62.4(9) . . . . ? C43 C44 C47 N9 -58.3(9) . . . . ? C46 N9 C47 C48 -174.8(7) . . . . ? C51 N9 C47 C48 -58.2(9) . . . . ? Li1 N9 C47 C48 71.0(8) . . . . ? C46 N9 C47 C44 51.6(8) . . . . ? C51 N9 C47 C44 168.2(7) . . . . ? Li1 N9 C47 C44 -62.6(8) . . . . ? C44 C47 C48 C49 -165.1(8) . . . . ? N9 C47 C48 C49 66.4(8) . . . . ? C47 C48 C49 C50 -63.1(10) . . . . ? C48 C49 C50 C51 47.8(11) . . . . ? C49 C50 C51 N9 -45.6(12) . . . . ? C46 N9 C51 C50 167.1(8) . . . . ? C47 N9 C51 C50 50.5(11) . . . . ? Li1 N9 C51 C50 -76.2(10) . . . . ? C60 N7 C52 C53 76.8(8) . . . . ? C56 N7 C52 C53 -43.9(8) . . . . ? Li1 N7 C52 C53 -156.4(6) . . . . ? N7 C52 C53 C54 53.5(9) . . . . ? C52 C53 C54 C55 -57.2(8) . . . . ? C53 C54 C55 C56 59.1(9) . . . . ? C54 C55 C56 C57 177.0(7) . . . . ? C54 C55 C56 N7 -53.7(9) . . . . ? C60 N7 C56 C55 -78.6(7) . . . . ? C52 N7 C56 C55 43.0(7) . . . . ? Li1 N7 C56 C55 159.0(6) . . . . ? C60 N7 C56 C57 52.3(7) . . . . ? C52 N7 C56 C57 173.8(6) . . . . ? Li1 N7 C56 C57 -70.1(7) . . . . ? C55 C56 C57 C61 -170.4(7) . . . . ? N7 C56 C57 C61 58.0(9) . . . . ? C55 C56 C57 C58 69.1(8) . . . . ? N7 C56 C57 C58 -62.4(8) . . . . ? C61 C57 C58 C59 -61.7(8) . . . . ? C56 C57 C58 C59 65.9(8) . . . . ? C57 C58 C59 C62 64.9(8) . . . . ? C57 C58 C59 C60 -58.3(8) . . . . ? C52 N7 C60 C59 -166.8(6) . . . . ? C56 N7 C60 C59 -47.6(8) . . . . ? Li1 N7 C60 C59 69.0(8) . . . . ? C58 C59 C60 N7 52.0(9) . . . . ? C62 C59 C60 N7 -66.1(10) . . . . ? C58 C57 C61 N8 57.4(9) . . . . ? C56 C57 C61 N8 -64.3(10) . . . . ? C62 N8 C61 C57 -53.7(8) . . . . ? C66 N8 C61 C57 -169.1(6) . . . . ? Li1 N8 C61 C57 74.4(7) . . . . ? C66 N8 C62 C59 168.9(6) . . . . ? C61 N8 C62 C59 56.3(8) . . . . ? Li1 N8 C62 C59 -55.6(9) . . . . ? C66 N8 C62 C63 -66.1(7) . . . . ? C61 N8 C62 C63 -178.7(5) . . . . ? Li1 N8 C62 C63 69.4(7) . . . . ? C58 C59 C62 N8 -65.3(8) . . . . ? C60 C59 C62 N8 55.0(9) . . . . ? C58 C59 C62 C63 175.1(7) . . . . ? C60 C59 C62 C63 -64.6(9) . . . . ? N8 C62 C63 C64 68.9(8) . . . . ? C59 C62 C63 C64 -165.7(7) . . . . ? C62 C63 C64 C65 -57.3(9) . . . . ? C63 C64 C65 C66 49.0(9) . . . . ? C64 C65 C66 N8 -52.0(9) . . . . ? C62 N8 C66 C65 61.5(8) . . . . ? C61 N8 C66 C65 174.6(7) . . . . ? Li1 N8 C66 C65 -78.9(7) . . . . ? C75 N11 C67 C68 75.4(7) . . . . ? C71 N11 C67 C68 -50.4(7) . . . . ? Li2 N11 C67 C68 -166.6(5) . . . . ? N11 C67 C68 C69 57.1(8) . . . . ? C67 C68 C69 C70 -58.9(8) . . . . ? C68 C69 C70 C71 59.0(8) . . . . ? C75 N11 C71 C72 48.5(7) . . . . ? C67 N11 C71 C72 173.1(5) . . . . ? Li2 N11 C71 C72 -73.7(6) . . . . ? C75 N11 C71 C70 -78.4(7) . . . . ? C67 N11 C71 C70 46.2(6) . . . . ? Li2 N11 C71 C70 159.4(5) . . . . ? C69 C70 C71 C72 -177.7(6) . . . . ? C69 C70 C71 N11 -54.0(8) . . . . ? N11 C71 C72 C73 -58.9(7) . . . . ? C70 C71 C72 C73 66.1(8) . . . . ? N11 C71 C72 C76 67.6(7) . . . . ? C70 C71 C72 C76 -167.4(5) . . . . ? C71 C72 C73 C74 66.1(8) . . . . ? C76 C72 C73 C74 -64.3(8) . . . . ? C72 C73 C74 C75 -60.4(8) . . . . ? C72 C73 C74 C77 67.1(7) . . . . ? C67 N11 C75 C74 -173.4(5) . . . . ? C71 N11 C75 C74 -49.5(7) . . . . ? Li2 N11 C75 C74 72.1(6) . . . . ? C73 C74 C75 N11 55.4(7) . . . . ? C77 C74 C75 N11 -66.0(8) . . . . ? C81 N12 C76 C72 -164.4(5) . . . . ? C77 N12 C76 C72 -50.4(7) . . . . ? Li2 N12 C76 C72 69.0(6) . . . . ? C73 C72 C76 N12 58.8(7) . . . . ? C71 C72 C76 N12 -69.5(8) . . . . ? C75 C74 C77 C78 -63.8(8) . . . . ? C73 C74 C77 C78 174.6(5) . . . . ? C75 C74 C77 N12 59.3(7) . . . . ? C73 C74 C77 N12 -62.3(6) . . . . ? C76 N12 C77 C78 -178.9(5) . . . . ? C81 N12 C77 C78 -64.7(6) . . . . ? Li2 N12 C77 C78 65.7(6) . . . . ? C76 N12 C77 C74 52.9(6) . . . . ? C81 N12 C77 C74 167.0(5) . . . . ? Li2 N12 C77 C74 -62.6(6) . . . . ? C74 C77 C78 C79 -169.4(5) . . . . ? N12 C77 C78 C79 64.9(6) . . . . ? C77 C78 C79 C80 -58.6(8) . . . . ? C78 C79 C80 C81 50.5(8) . . . . ? C76 N12 C81 C80 176.1(5) . . . . ? C77 N12 C81 C80 60.6(7) . . . . ? Li2 N12 C81 C80 -65.7(7) . . . . ? C79 C80 C81 N12 -54.5(8) . . . . ? C90 N13 C82 C83 74.0(8) . . . . ? C86 N13 C82 C83 -48.5(8) . . . . ? Li2 N13 C82 C83 -160.4(6) . . . . ? N13 C82 C83 C84 59.3(8) . . . . ? C82 C83 C84 C85 -59.8(8) . . . . ? C83 C84 C85 C86 56.8(9) . . . . ? C84 C85 C86 C87 -178.9(6) . . . . ? C84 C85 C86 N13 -48.2(9) . . . . ? C90 N13 C86 C85 -83.0(7) . . . . ? C82 N13 C86 C85 40.9(7) . . . . ? Li2 N13 C86 C85 156.4(5) . . . . ? C90 N13 C86 C87 49.6(7) . . . . ? C82 N13 C86 C87 173.4(5) . . . . ? Li2 N13 C86 C87 -71.0(6) . . . . ? C85 C86 C87 C91 -166.9(6) . . . . ? N13 C86 C87 C91 61.6(8) . . . . ? C85 C86 C87 C88 71.4(8) . . . . ? N13 C86 C87 C88 -60.2(7) . . . . ? C86 C87 C88 C89 66.6(7) . . . . ? C91 C87 C88 C89 -60.5(7) . . . . ? C87 C88 C89 C92 64.8(7) . . . . ? C87 C88 C89 C90 -62.2(7) . . . . ? C82 N13 C90 C89 -170.2(5) . . . . ? C86 N13 C90 C89 -47.9(7) . . . . ? Li2 N13 C90 C89 66.6(7) . . . . ? C92 C89 C90 N13 -65.7(9) . . . . ? C88 C89 C90 N13 56.1(8) . . . . ? C92 N14 C91 C87 -50.9(7) . . . . ? C96 N14 C91 C87 -166.9(5) . . . . ? Li2 N14 C91 C87 74.2(6) . . . . ? C86 C87 C91 N14 -66.5(8) . . . . ? C88 C87 C91 N14 55.9(7) . . . . ? C96 N14 C92 C89 168.1(6) . . . . ? C91 N14 C92 C89 54.2(7) . . . . ? Li2 N14 C92 C89 -57.2(7) . . . . ? C96 N14 C92 C93 -63.5(7) . . . . ? C91 N14 C92 C93 -177.4(5) . . . . ? Li2 N14 C92 C93 71.1(6) . . . . ? C88 C89 C92 N14 -64.7(7) . . . . ? C90 C89 C92 N14 57.6(9) . . . . ? C88 C89 C92 C93 170.9(5) . . . . ? C90 C89 C92 C93 -66.9(8) . . . . ? N14 C92 C93 C94 63.3(7) . . . . ? C89 C92 C93 C94 -168.4(5) . . . . ? C92 C93 C94 C95 -55.0(7) . . . . ? C93 C94 C95 C96 49.6(8) . . . . ? C92 N14 C96 C95 60.6(7) . . . . ? C91 N14 C96 C95 175.2(5) . . . . ? Li2 N14 C96 C95 -76.6(7) . . . . ? C94 C95 C96 N14 -53.2(8) . . . . ? C103 C98 C99 C100 -3.0(10) . . . . ? C97 C98 C99 C100 179.9(6) . . . . ? C98 C99 C100 C101 3.2(10) . . . . ? C99 C100 C101 C102 -2.9(10) . . . . ? C100 C101 C102 C103 2.5(10) . . . . ? C99 C98 C103 C102 2.7(10) . . . . ? C97 C98 C103 C102 179.8(6) . . . . ? C101 C102 C103 C98 -2.5(10) . . . . ? C110 C105 C106 C107 0.2(10) . . . . ? C104 C105 C106 C107 -176.3(7) . . . . ? C105 C106 C107 C108 0.2(12) . . . . ? C106 C107 C108 C109 -0.2(12) . . . . ? C107 C108 C109 C110 -0.2(12) . . . . ? C108 C109 C110 C105 0.6(12) . . . . ? C106 C105 C110 C109 -0.6(11) . . . . ? C104 C105 C110 C109 176.0(7) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 67.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.379 _refine_diff_density_min -0.229 _refine_diff_density_rms 0.050 #===END #----------------------------------------------------- #----------COMPOUND 3--------------------------------- #----------------------------------------------------- data_pgaki17 _database_code_depnum_ccdc_archive 'CCDC 808244' #TrackingRef '- 7forpaper.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H106 Li Mg N7 Si6' _chemical_formula_weight 945.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.7763(3) _cell_length_b 35.6239(8) _cell_length_c 14.4655(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.227(2) _cell_angle_gamma 90.00 _cell_volume 6032.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9866 _cell_measurement_theta_min 2.7223 _cell_measurement_theta_max 29.7778 _exptl_crystal_description fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.041 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2096 _exptl_absorpt_coefficient_mu 0.182 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.98879 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29468 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_sigmaI/netI 0.1227 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 26.00 _reflns_number_total 21184 _reflns_number_gt 14010 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(5) _chemical_absolute_configuration ad _refine_ls_number_reflns 21184 _refine_ls_number_parameters 1134 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0701 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.0638 _refine_ls_wR_factor_gt 0.0602 _refine_ls_goodness_of_fit_ref 0.801 _refine_ls_restrained_S_all 0.801 _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 -0.17938(8) 0.45116(3) 1.43376(7) 0.0178(2) Uani 1 1 d . . . Mg2 Mg -0.20503(7) 0.18229(3) 0.92446(7) 0.0176(2) Uani 1 1 d . . . Li1 Li -0.5530(4) 0.42216(16) 0.8998(4) 0.0275(14) Uani 1 1 d . . . Li2 Li -0.5464(4) 0.21002(16) 1.3860(4) 0.0225(13) Uani 1 1 d . . . Si1 Si 0.08032(7) 0.47795(3) 1.45640(7) 0.0260(2) Uani 1 1 d . . . Si2 Si -0.07263(7) 0.50970(3) 1.58928(7) 0.0311(2) Uani 1 1 d . . . Si3 Si -0.12690(7) 0.37031(2) 1.52740(6) 0.0202(2) Uani 1 1 d . . . Si4 Si -0.20562(7) 0.37268(2) 1.32508(6) 0.0203(2) Uani 1 1 d . . . Si5 Si -0.45118(7) 0.46464(2) 1.39940(7) 0.0239(2) Uani 1 1 d . . . Si6 Si -0.30028(7) 0.51400(2) 1.30099(7) 0.0219(2) Uani 1 1 d . . . Si7 Si -0.16057(7) 0.26121(2) 1.02940(6) 0.0213(2) Uani 1 1 d . . . Si8 Si -0.20363(7) 0.26253(2) 0.82254(6) 0.0211(2) Uani 1 1 d . . . Si9 Si 0.04735(7) 0.14843(2) 0.96331(6) 0.0215(2) Uani 1 1 d . . . Si10 Si -0.12412(7) 0.12305(3) 1.08753(6) 0.0257(2) Uani 1 1 d . . . Si11 Si -0.47467(7) 0.17034(2) 0.86364(6) 0.0227(2) Uani 1 1 d . . . Si12 Si -0.30932(6) 0.12082(2) 0.78054(6) 0.0194(2) Uani 1 1 d . . . N1 N -0.04934(17) 0.48186(7) 1.49863(17) 0.0207(6) Uani 1 1 d . . . N2 N -0.17173(17) 0.39448(7) 1.42848(16) 0.0157(6) Uani 1 1 d . . . N3 N -0.32004(17) 0.47715(7) 1.37149(16) 0.0175(6) Uani 1 1 d . . . N5 N -0.37919(19) 0.43887(7) 0.88942(19) 0.0239(7) Uani 1 1 d . . . N6 N -0.58153(18) 0.48037(7) 0.92117(18) 0.0224(6) Uani 1 1 d . . . N7 N -0.6402(2) 0.38887(7) 0.79185(18) 0.0263(7) Uani 1 1 d . . . N8 N -0.61102(19) 0.37939(7) 0.98865(17) 0.0216(6) Uani 1 1 d . . . N9 N -0.19118(18) 0.23912(7) 0.92585(17) 0.0174(6) Uani 1 1 d . . . N10 N -0.08639(17) 0.14907(7) 0.99736(17) 0.0186(6) Uani 1 1 d . . . N11 N -0.33888(17) 0.15774(6) 0.84882(16) 0.0150(6) Uani 1 1 d . . . N12 N -0.6250(2) 0.24877(7) 1.27924(19) 0.0260(7) Uani 1 1 d . . . N13 N -0.58026(19) 0.25524(7) 1.47865(18) 0.0233(6) Uani 1 1 d . . . N14 N -0.37855(19) 0.18421(7) 1.40321(19) 0.0258(7) Uani 1 1 d . . . N15 N -0.60617(19) 0.15353(7) 1.37911(18) 0.0238(6) Uani 1 1 d . . . C1 C 0.0755(2) 0.44109(9) 1.3645(2) 0.0308(9) Uani 1 1 d . . . H1A H 0.0566 0.4168 1.3909 0.046 Uiso 1 1 calc R . . H1B H 0.1502 0.4394 1.3408 0.046 Uiso 1 1 calc R . . H1C H 0.0172 0.4477 1.3135 0.046 Uiso 1 1 calc R . . C2 C 0.1997(2) 0.46356(10) 1.5476(2) 0.0413(10) Uani 1 1 d . . . H2A H 0.2220 0.4851 1.5878 0.062 Uiso 1 1 calc R . . H2B H 0.2655 0.4551 1.5171 0.062 Uiso 1 1 calc R . . H2C H 0.1734 0.4431 1.5852 0.062 Uiso 1 1 calc R . . C3 C 0.1278(3) 0.52213(9) 1.4009(3) 0.0420(10) Uani 1 1 d . . . H3A H 0.0682 0.5304 1.3527 0.063 Uiso 1 1 calc R . . H3B H 0.1985 0.5172 1.3729 0.063 Uiso 1 1 calc R . . H3C H 0.1415 0.5418 1.4483 0.063 Uiso 1 1 calc R . . C4 C -0.0417(3) 0.56106(9) 1.5746(3) 0.0515(12) Uani 1 1 d . . . H4A H 0.0409 0.5647 1.5752 0.077 Uiso 1 1 calc R . . H4B H -0.0692 0.5753 1.6258 0.077 Uiso 1 1 calc R . . H4C H -0.0806 0.5699 1.5153 0.077 Uiso 1 1 calc R . . C5 C 0.0145(3) 0.49695(11) 1.7026(2) 0.0541(11) Uani 1 1 d . . . H5A H 0.0132 0.4697 1.7112 0.081 Uiso 1 1 calc R . . H5B H -0.0181 0.5092 1.7543 0.081 Uiso 1 1 calc R . . H5C H 0.0935 0.5053 1.7010 0.081 Uiso 1 1 calc R . . C6 C -0.2263(2) 0.50651(10) 1.6135(2) 0.0404(9) Uani 1 1 d . . . H6A H -0.2761 0.5140 1.5578 0.061 Uiso 1 1 calc R . . H6B H -0.2389 0.5233 1.6650 0.061 Uiso 1 1 calc R . . H6C H -0.2437 0.4806 1.6301 0.061 Uiso 1 1 calc R . . C7 C 0.0282(2) 0.35712(9) 1.5400(2) 0.0328(9) Uani 1 1 d . . . H7A H 0.0446 0.3421 1.4863 0.049 Uiso 1 1 calc R . . H7B H 0.0460 0.3424 1.5971 0.049 Uiso 1 1 calc R . . H7C H 0.0749 0.3799 1.5434 0.049 Uiso 1 1 calc R . . C8 C -0.1465(3) 0.39852(9) 1.6338(2) 0.0407(9) Uani 1 1 d . . . H8A H -0.1066 0.4226 1.6310 0.061 Uiso 1 1 calc R . . H8B H -0.1151 0.3847 1.6893 0.061 Uiso 1 1 calc R . . H8C H -0.2281 0.4031 1.6367 0.061 Uiso 1 1 calc R . . C9 C -0.2078(3) 0.32499(9) 1.5396(2) 0.0322(9) Uani 1 1 d . . . H9A H -0.2895 0.3304 1.5386 0.048 Uiso 1 1 calc R . . H9B H -0.1801 0.3129 1.5986 0.048 Uiso 1 1 calc R . . H9C H -0.1956 0.3082 1.4879 0.048 Uiso 1 1 calc R . . C10 C -0.3416(3) 0.34418(10) 1.3176(3) 0.0402(10) Uani 1 1 d . . . H10A H -0.3283 0.3212 1.3546 0.060 Uiso 1 1 calc R . . H10B H -0.3649 0.3375 1.2526 0.060 Uiso 1 1 calc R . . H10C H -0.4019 0.3590 1.3418 0.060 Uiso 1 1 calc R . . C11 C -0.0908(3) 0.33925(10) 1.2952(2) 0.0379(10) Uani 1 1 d . . . H11A H -0.0224 0.3535 1.2840 0.057 Uiso 1 1 calc R . . H11B H -0.1183 0.3251 1.2391 0.057 Uiso 1 1 calc R . . H11C H -0.0720 0.3218 1.3470 0.057 Uiso 1 1 calc R . . C12 C -0.2276(2) 0.40581(9) 1.2250(2) 0.0247(8) Uani 1 1 d . . . H12A H -0.2889 0.4234 1.2350 0.037 Uiso 1 1 calc R . . H12B H -0.2484 0.3917 1.1676 0.037 Uiso 1 1 calc R . . H12C H -0.1568 0.4198 1.2198 0.037 Uiso 1 1 calc R . . C13 C -0.4418(2) 0.43032(9) 1.4985(2) 0.0309(9) Uani 1 1 d . . . H13A H -0.3985 0.4082 1.4826 0.046 Uiso 1 1 calc R . . H13B H -0.5190 0.4227 1.5101 0.046 Uiso 1 1 calc R . . H13C H -0.4032 0.4422 1.5544 0.046 Uiso 1 1 calc R . . C14 C -0.5340(2) 0.50573(9) 1.4363(3) 0.0424(10) Uani 1 1 d . . . H14A H -0.4900 0.5185 1.4885 0.064 Uiso 1 1 calc R . . H14B H -0.6068 0.4970 1.4555 0.064 Uiso 1 1 calc R . . H14C H -0.5487 0.5232 1.3841 0.064 Uiso 1 1 calc R . . C15 C -0.5451(2) 0.44160(10) 1.3015(2) 0.0371(10) Uani 1 1 d . . . H15A H -0.5638 0.4598 1.2514 0.056 Uiso 1 1 calc R . . H15B H -0.6156 0.4328 1.3246 0.056 Uiso 1 1 calc R . . H15C H -0.5046 0.4202 1.2777 0.056 Uiso 1 1 calc R . . C16 C -0.4165(3) 0.51901(10) 1.2016(2) 0.0334(9) Uani 1 1 d . . . H16A H -0.4242 0.4955 1.1665 0.050 Uiso 1 1 calc R . . H16B H -0.3969 0.5394 1.1606 0.050 Uiso 1 1 calc R . . H16C H -0.4889 0.5248 1.2260 0.050 Uiso 1 1 calc R . . C17 C -0.1661(3) 0.50954(10) 1.2436(3) 0.0412(10) Uani 1 1 d . . . H17A H -0.1016 0.5048 1.2908 0.062 Uiso 1 1 calc R . . H17B H -0.1528 0.5328 1.2104 0.062 Uiso 1 1 calc R . . H17C H -0.1737 0.4886 1.1994 0.062 Uiso 1 1 calc R . . C18 C -0.2898(2) 0.55988(9) 1.3632(2) 0.0354(10) Uani 1 1 d . . . H18A H -0.3554 0.5628 1.3989 0.053 Uiso 1 1 calc R . . H18B H -0.2894 0.5803 1.3179 0.053 Uiso 1 1 calc R . . H18C H -0.2190 0.5606 1.4056 0.053 Uiso 1 1 calc R . . C19 C -0.3097(2) 0.42883(10) 0.9766(3) 0.0390(10) Uani 1 1 d . . . H19A H -0.3080 0.4015 0.9836 0.058 Uiso 1 1 calc R . . H19B H -0.3431 0.4401 1.0292 0.058 Uiso 1 1 calc R . . H19C H -0.2317 0.4382 0.9751 0.058 Uiso 1 1 calc R . . C20 C -0.3288(3) 0.42033(9) 0.8122(2) 0.0361(9) Uani 1 1 d . . . H20A H -0.2481 0.4273 0.8141 0.054 Uiso 1 1 calc R . . H20B H -0.3697 0.4283 0.7529 0.054 Uiso 1 1 calc R . . H20C H -0.3352 0.3930 0.8184 0.054 Uiso 1 1 calc R . . C21 C -0.3842(2) 0.48038(8) 0.8734(2) 0.0228(8) Uani 1 1 d . . . H21 H -0.4166 0.4844 0.8074 0.027 Uiso 1 1 calc R . . C22 C -0.2662(2) 0.49983(9) 0.8860(2) 0.0331(9) Uani 1 1 d . . . H22A H -0.2293 0.4952 0.9498 0.040 Uiso 1 1 calc R . . H22B H -0.2168 0.4890 0.8416 0.040 Uiso 1 1 calc R . . C23 C -0.2778(3) 0.54209(9) 0.8697(3) 0.0399(10) Uani 1 1 d . . . H23A H -0.2012 0.5539 0.8773 0.048 Uiso 1 1 calc R . . H23B H -0.3127 0.5469 0.8054 0.048 Uiso 1 1 calc R . . C24 C -0.3515(3) 0.55914(10) 0.9381(3) 0.0416(10) Uani 1 1 d . . . H24A H -0.3574 0.5866 0.9283 0.050 Uiso 1 1 calc R . . H24B H -0.3165 0.5545 1.0025 0.050 Uiso 1 1 calc R . . C25 C -0.4700(2) 0.54146(8) 0.9239(2) 0.0333(9) Uani 1 1 d . . . H25A H -0.5060 0.5477 0.8607 0.040 Uiso 1 1 calc R . . H25B H -0.5178 0.5524 0.9693 0.040 Uiso 1 1 calc R . . C26 C -0.4670(2) 0.49876(8) 0.9353(2) 0.0223(7) Uani 1 1 d . . . H26 H -0.4356 0.4937 1.0012 0.027 Uiso 1 1 calc R . . C27 C -0.6440(2) 0.48719(10) 1.0030(2) 0.0356(10) Uani 1 1 d . . . H27A H -0.5992 0.4775 1.0590 0.053 Uiso 1 1 calc R . . H27B H -0.7180 0.4744 0.9943 0.053 Uiso 1 1 calc R . . H27C H -0.6562 0.5142 1.0099 0.053 Uiso 1 1 calc R . . C28 C -0.6520(2) 0.49382(9) 0.8379(2) 0.0372(10) Uani 1 1 d . . . H28A H -0.6644 0.5209 0.8432 0.056 Uiso 1 1 calc R . . H28B H -0.7257 0.4808 0.8321 0.056 Uiso 1 1 calc R . . H28C H -0.6128 0.4887 0.7828 0.056 Uiso 1 1 calc R . . C29 C -0.5929(3) 0.38957(10) 0.7019(2) 0.0484(10) Uani 1 1 d . . . H29A H -0.5193 0.3765 0.7077 0.073 Uiso 1 1 calc R . . H29B H -0.5819 0.4157 0.6833 0.073 Uiso 1 1 calc R . . H29C H -0.6459 0.3771 0.6548 0.073 Uiso 1 1 calc R . . C30 C -0.7580(2) 0.40477(9) 0.7778(2) 0.0394(9) Uani 1 1 d . . . H30A H -0.8080 0.3876 0.7392 0.059 Uiso 1 1 calc R . . H30B H -0.7562 0.4292 0.7467 0.059 Uiso 1 1 calc R . . H30C H -0.7872 0.4080 0.8382 0.059 Uiso 1 1 calc R . . C31 C -0.6393(2) 0.35007(9) 0.8311(2) 0.0249(8) Uani 1 1 d . . . H31 H -0.5582 0.3412 0.8367 0.030 Uiso 1 1 calc R . . C32 C -0.7099(3) 0.32122(9) 0.7706(3) 0.0365(10) Uani 1 1 d . . . H32A H -0.7904 0.3297 0.7612 0.044 Uiso 1 1 calc R . . H32B H -0.6811 0.3200 0.7089 0.044 Uiso 1 1 calc R . . C33 C -0.7051(3) 0.28263(9) 0.8131(3) 0.0468(11) Uani 1 1 d . . . H33A H -0.6258 0.2730 0.8174 0.056 Uiso 1 1 calc R . . H33B H -0.7543 0.2654 0.7728 0.056 Uiso 1 1 calc R . . C34 C -0.7450(3) 0.28352(10) 0.9092(3) 0.0445(11) Uani 1 1 d . . . H34A H -0.7392 0.2581 0.9369 0.053 Uiso 1 1 calc R . . H34B H -0.8260 0.2915 0.9047 0.053 Uiso 1 1 calc R . . C35 C -0.6716(3) 0.31083(10) 0.9708(3) 0.0369(10) Uani 1 1 d . . . H35A H -0.5915 0.3018 0.9783 0.044 Uiso 1 1 calc R . . H35B H -0.6988 0.3116 1.0331 0.044 Uiso 1 1 calc R . . C36 C -0.6756(2) 0.35038(8) 0.9295(2) 0.0240(8) Uani 1 1 d . . . H36 H -0.7576 0.3583 0.9233 0.029 Uiso 1 1 calc R . . C37 C -0.6815(3) 0.39240(10) 1.0605(2) 0.0377(9) Uani 1 1 d . . . H37A H -0.7482 0.4060 1.0309 0.057 Uiso 1 1 calc R . . H37B H -0.6363 0.4092 1.1038 0.057 Uiso 1 1 calc R . . H37C H -0.7070 0.3707 1.0946 0.057 Uiso 1 1 calc R . . C38 C -0.5034(3) 0.36458(10) 1.0373(3) 0.0409(10) Uani 1 1 d . . . H38A H -0.5207 0.3447 1.0803 0.061 Uiso 1 1 calc R . . H38B H -0.4621 0.3849 1.0723 0.061 Uiso 1 1 calc R . . H38C H -0.4559 0.3544 0.9917 0.061 Uiso 1 1 calc R . . C39 C -0.2144(3) 0.23460(10) 1.1262(2) 0.0464(10) Uani 1 1 d . . . H39A H -0.2979 0.2330 1.1159 0.070 Uiso 1 1 calc R . . H39B H -0.1918 0.2475 1.1852 0.070 Uiso 1 1 calc R . . H39C H -0.1820 0.2092 1.1287 0.070 Uiso 1 1 calc R . . C40 C -0.0038(2) 0.26825(10) 1.0658(2) 0.0390(9) Uani 1 1 d . . . H40A H 0.0355 0.2440 1.0664 0.058 Uiso 1 1 calc R . . H40B H 0.0067 0.2793 1.1282 0.058 Uiso 1 1 calc R . . H40C H 0.0281 0.2851 1.0218 0.058 Uiso 1 1 calc R . . C41 C -0.2303(3) 0.30857(10) 1.0332(3) 0.0382(10) Uani 1 1 d . . . H41A H -0.2016 0.3250 0.9867 0.057 Uiso 1 1 calc R . . H41B H -0.2124 0.3195 1.0952 0.057 Uiso 1 1 calc R . . H41C H -0.3132 0.3058 1.0197 0.057 Uiso 1 1 calc R . . C42 C -0.0755(2) 0.29257(9) 0.8082(2) 0.0328(9) Uani 1 1 d . . . H42A H -0.0608 0.3093 0.8619 0.049 Uiso 1 1 calc R . . H42B H -0.0901 0.3076 0.7514 0.049 Uiso 1 1 calc R . . H42C H -0.0088 0.2765 0.8037 0.049 Uiso 1 1 calc R . . C43 C -0.3331(3) 0.29418(10) 0.8027(3) 0.0396(10) Uani 1 1 d . . . H43A H -0.4021 0.2797 0.8104 0.059 Uiso 1 1 calc R . . H43B H -0.3384 0.3045 0.7395 0.059 Uiso 1 1 calc R . . H43C H -0.3257 0.3148 0.8478 0.059 Uiso 1 1 calc R . . C44 C -0.2179(2) 0.23008(9) 0.7203(2) 0.0261(8) Uani 1 1 d . . . H44A H -0.1496 0.2143 0.7219 0.039 Uiso 1 1 calc R . . H44B H -0.2262 0.2448 0.6627 0.039 Uiso 1 1 calc R . . H44C H -0.2854 0.2142 0.7227 0.039 Uiso 1 1 calc R . . C45 C 0.1626(2) 0.15511(9) 1.0613(2) 0.0341(9) Uani 1 1 d . . . H45A H 0.1471 0.1778 1.0960 0.051 Uiso 1 1 calc R . . H45B H 0.2364 0.1577 1.0364 0.051 Uiso 1 1 calc R . . H45C H 0.1649 0.1333 1.1028 0.051 Uiso 1 1 calc R . . C46 C 0.0850(2) 0.10335(9) 0.9053(2) 0.0310(9) Uani 1 1 d . . . H46A H 0.0869 0.0827 0.9502 0.047 Uiso 1 1 calc R . . H46B H 0.1602 0.1059 0.8828 0.047 Uiso 1 1 calc R . . H46C H 0.0275 0.0980 0.8528 0.047 Uiso 1 1 calc R . . C47 C 0.0664(2) 0.18733(9) 0.8787(2) 0.0275(8) Uani 1 1 d . . . H47A H 0.0101 0.1846 0.8241 0.041 Uiso 1 1 calc R . . H47B H 0.1436 0.1861 0.8593 0.041 Uiso 1 1 calc R . . H47C H 0.0556 0.2116 0.9085 0.041 Uiso 1 1 calc R . . C48 C -0.2828(2) 0.12478(10) 1.0929(2) 0.0306(8) Uani 1 1 d . . . H48A H -0.3055 0.1505 1.1068 0.046 Uiso 1 1 calc R . . H48B H -0.3033 0.1079 1.1419 0.046 Uiso 1 1 calc R . . H48C H -0.3224 0.1169 1.0329 0.046 Uiso 1 1 calc R . . C49 C -0.0559(3) 0.13935(10) 1.2052(2) 0.0452(10) Uani 1 1 d . . . H49A H 0.0271 0.1359 1.2089 0.068 Uiso 1 1 calc R . . H49B H -0.0862 0.1246 1.2542 0.068 Uiso 1 1 calc R . . H49C H -0.0731 0.1660 1.2135 0.068 Uiso 1 1 calc R . . C50 C -0.0857(3) 0.07168(9) 1.0837(3) 0.0413(10) Uani 1 1 d . . . H50A H -0.1148 0.0612 1.0231 0.062 Uiso 1 1 calc R . . H50B H -0.1199 0.0583 1.1330 0.062 Uiso 1 1 calc R . . H50C H -0.0024 0.0689 1.0932 0.062 Uiso 1 1 calc R . . C51 C -0.4791(2) 0.20481(9) 0.9618(2) 0.0338(9) Uani 1 1 d . . . H51A H -0.4451 0.1934 1.0199 0.051 Uiso 1 1 calc R . . H51B H -0.5586 0.2117 0.9677 0.051 Uiso 1 1 calc R . . H51C H -0.4359 0.2274 0.9488 0.051 Uiso 1 1 calc R . . C52 C -0.5676(2) 0.13031(9) 0.8934(2) 0.0370(10) Uani 1 1 d . . . H52A H -0.5700 0.1112 0.8444 0.056 Uiso 1 1 calc R . . H52B H -0.6451 0.1395 0.8985 0.056 Uiso 1 1 calc R . . H52C H -0.5363 0.1192 0.9528 0.056 Uiso 1 1 calc R . . C53 C -0.5528(3) 0.19349(9) 0.7586(2) 0.0349(9) Uani 1 1 d . . . H53A H -0.5136 0.2168 0.7451 0.052 Uiso 1 1 calc R . . H53B H -0.6312 0.1992 0.7708 0.052 Uiso 1 1 calc R . . H53C H -0.5544 0.1765 0.7051 0.052 Uiso 1 1 calc R . . C54 C -0.1723(2) 0.12768(9) 0.7263(2) 0.0308(9) Uani 1 1 d . . . H54A H -0.1823 0.1479 0.6802 0.046 Uiso 1 1 calc R . . H54B H -0.1526 0.1044 0.6958 0.046 Uiso 1 1 calc R . . H54C H -0.1108 0.1343 0.7747 0.046 Uiso 1 1 calc R . . C55 C -0.2943(3) 0.07497(9) 0.8448(2) 0.0363(9) Uani 1 1 d . . . H55A H -0.2315 0.0767 0.8949 0.054 Uiso 1 1 calc R . . H55B H -0.2781 0.0549 0.8018 0.054 Uiso 1 1 calc R . . H55C H -0.3656 0.0693 0.8713 0.054 Uiso 1 1 calc R . . C56 C -0.4187(2) 0.11331(10) 0.6782(2) 0.0332(9) Uani 1 1 d . . . H56A H -0.4918 0.1065 0.7000 0.050 Uiso 1 1 calc R . . H56B H -0.3935 0.0931 0.6393 0.050 Uiso 1 1 calc R . . H56C H -0.4279 0.1365 0.6416 0.050 Uiso 1 1 calc R . . C57 C -0.7112(3) 0.23193(9) 1.2104(3) 0.0498(11) Uani 1 1 d . . . H57A H -0.7334 0.2502 1.1610 0.075 Uiso 1 1 calc R . . H57B H -0.7784 0.2248 1.2408 0.075 Uiso 1 1 calc R . . H57C H -0.6792 0.2096 1.1835 0.075 Uiso 1 1 calc R . . C58 C -0.5270(3) 0.26078(9) 1.2300(2) 0.0341(8) Uani 1 1 d . . . H58A H -0.4926 0.2388 1.2034 0.051 Uiso 1 1 calc R . . H58B H -0.4699 0.2732 1.2740 0.051 Uiso 1 1 calc R . . H58C H -0.5537 0.2783 1.1801 0.051 Uiso 1 1 calc R . . C59 C -0.6756(2) 0.28022(9) 1.3293(2) 0.0260(8) Uani 1 1 d . . . H59 H -0.7516 0.2712 1.3449 0.031 Uiso 1 1 calc R . . C60 C -0.6986(3) 0.31569(9) 1.2697(3) 0.0377(10) Uani 1 1 d . . . H60A H -0.6256 0.3252 1.2509 0.045 Uiso 1 1 calc R . . H60B H -0.7489 0.3093 1.2126 0.045 Uiso 1 1 calc R . . C61 C -0.7549(3) 0.34629(10) 1.3227(3) 0.0453(11) Uani 1 1 d . . . H61A H -0.7667 0.3690 1.2834 0.054 Uiso 1 1 calc R . . H61B H -0.8305 0.3375 1.3378 0.054 Uiso 1 1 calc R . . C62 C -0.6807(3) 0.35585(9) 1.4112(3) 0.0433(10) Uani 1 1 d . . . H62A H -0.7180 0.3756 1.4453 0.052 Uiso 1 1 calc R . . H62B H -0.6063 0.3656 1.3960 0.052 Uiso 1 1 calc R . . C63 C -0.6615(3) 0.32133(9) 1.4720(3) 0.0335(9) Uani 1 1 d . . . H63A H -0.7356 0.3127 1.4906 0.040 Uiso 1 1 calc R . . H63B H -0.6115 0.3279 1.5292 0.040 Uiso 1 1 calc R . . C64 C -0.6060(2) 0.28930(8) 1.4212(2) 0.0224(8) Uani 1 1 d . . . H64 H -0.5309 0.2991 1.4054 0.027 Uiso 1 1 calc R . . C65 C -0.4865(2) 0.26231(10) 1.5533(2) 0.0367(9) Uani 1 1 d . . . H65A H -0.5129 0.2797 1.5989 0.055 Uiso 1 1 calc R . . H65B H -0.4212 0.2733 1.5265 0.055 Uiso 1 1 calc R . . H65C H -0.4634 0.2386 1.5841 0.055 Uiso 1 1 calc R . . C66 C -0.6795(2) 0.24190(9) 1.5232(2) 0.0304(9) Uani 1 1 d . . . H66A H -0.7035 0.2614 1.5647 0.046 Uiso 1 1 calc R . . H66B H -0.6586 0.2192 1.5592 0.046 Uiso 1 1 calc R . . H66C H -0.7425 0.2362 1.4753 0.046 Uiso 1 1 calc R . . C67 C -0.3000(3) 0.19855(10) 1.4831(3) 0.0408(10) Uani 1 1 d . . . H67A H -0.2248 0.1867 1.4827 0.061 Uiso 1 1 calc R . . H67B H -0.3311 0.1925 1.5414 0.061 Uiso 1 1 calc R . . H67C H -0.2922 0.2258 1.4777 0.061 Uiso 1 1 calc R . . C68 C -0.3305(3) 0.19439(9) 1.3168(2) 0.0389(10) Uani 1 1 d . . . H68A H -0.3237 0.2217 1.3131 0.058 Uiso 1 1 calc R . . H68B H -0.3809 0.1852 1.2633 0.058 Uiso 1 1 calc R . . H68C H -0.2548 0.1830 1.3167 0.058 Uiso 1 1 calc R . . C69 C -0.3957(2) 0.14328(9) 1.4127(2) 0.0232(8) Uani 1 1 d . . . H69 H -0.4040 0.1385 1.4798 0.028 Uiso 1 1 calc R . . C70 C -0.2947(3) 0.11915(10) 1.3885(2) 0.0406(10) Uani 1 1 d . . . H70A H -0.2828 0.1234 1.3226 0.049 Uiso 1 1 calc R . . H70B H -0.2245 0.1271 1.4274 0.049 Uiso 1 1 calc R . . C71 C -0.3146(3) 0.07737(10) 1.4040(3) 0.0507(12) Uani 1 1 d . . . H71A H -0.2487 0.0627 1.3865 0.061 Uiso 1 1 calc R . . H71B H -0.3220 0.0727 1.4705 0.061 Uiso 1 1 calc R . . C72 C -0.4217(3) 0.06521(9) 1.3458(3) 0.0545(11) Uani 1 1 d . . . H72A H -0.4352 0.0382 1.3559 0.065 Uiso 1 1 calc R . . H72B H -0.4129 0.0690 1.2792 0.065 Uiso 1 1 calc R . . C73 C -0.5234(3) 0.08792(8) 1.3720(2) 0.0396(10) Uani 1 1 d . . . H73A H -0.5337 0.0832 1.4380 0.047 Uiso 1 1 calc R . . H73B H -0.5936 0.0796 1.3336 0.047 Uiso 1 1 calc R . . C74 C -0.5066(2) 0.13004(8) 1.3576(2) 0.0267(8) Uani 1 1 d . . . H74 H -0.4978 0.1338 1.2902 0.032 Uiso 1 1 calc R . . C75 C -0.7061(3) 0.14579(9) 1.3114(3) 0.0473(11) Uani 1 1 d . . . H75A H -0.7309 0.1198 1.3184 0.071 Uiso 1 1 calc R . . H75B H -0.6855 0.1496 1.2482 0.071 Uiso 1 1 calc R . . H75C H -0.7685 0.1629 1.3225 0.071 Uiso 1 1 calc R . . C76 C -0.6397(3) 0.14670(10) 1.4717(2) 0.0364(9) Uani 1 1 d . . . H76A H -0.6639 0.1205 1.4764 0.055 Uiso 1 1 calc R . . H76B H -0.7031 0.1634 1.4825 0.055 Uiso 1 1 calc R . . H76C H -0.5747 0.1516 1.5183 0.055 Uiso 1 1 calc R . . C77 C -0.8960(3) 0.14749(11) 1.6162(3) 0.0584(12) Uani 1 1 d . . . H77A H -0.9450 0.1260 1.5969 0.088 Uiso 1 1 calc R . . H77B H -0.9016 0.1530 1.6819 0.088 Uiso 1 1 calc R . . H77C H -0.8167 0.1415 1.6074 0.088 Uiso 1 1 calc R . . C78 C -0.9341(3) 0.18106(10) 1.5585(3) 0.0345(10) Uani 1 1 d . . . C79 C -0.9571(3) 0.17846(12) 1.4637(3) 0.0433(11) Uani 1 1 d . . . H79 H -0.9515 0.1546 1.4350 0.052 Uiso 1 1 calc R . . C80 C -0.9883(3) 0.20935(14) 1.4080(3) 0.0532(12) Uani 1 1 d . . . H80 H -1.0014 0.2071 1.3423 0.064 Uiso 1 1 calc R . . C81 C -0.9995(3) 0.24354(13) 1.4517(4) 0.0588(14) Uani 1 1 d . . . H81 H -1.0226 0.2650 1.4157 0.071 Uiso 1 1 calc R . . C82 C -0.9778(3) 0.24667(12) 1.5456(4) 0.0568(14) Uani 1 1 d . . . H82 H -0.9852 0.2704 1.5744 0.068 Uiso 1 1 calc R . . C83 C -0.9451(3) 0.21587(10) 1.5994(3) 0.0399(10) Uani 1 1 d . . . H83 H -0.9300 0.2185 1.6650 0.048 Uiso 1 1 calc R . . C84 C -0.9129(3) 0.48757(11) 1.1166(3) 0.0562(12) Uani 1 1 d . . . H84A H -0.9765 0.4956 1.1504 0.084 Uiso 1 1 calc R . . H84B H -0.8917 0.5081 1.0766 0.084 Uiso 1 1 calc R . . H84C H -0.8472 0.4810 1.1611 0.084 Uiso 1 1 calc R . . C85 C -0.9487(2) 0.45385(10) 1.0576(3) 0.0306(9) Uani 1 1 d . . . C86 C -0.9641(3) 0.41889(11) 1.0972(3) 0.0367(10) Uani 1 1 d . . . H86 H -0.9526 0.4161 1.1629 0.044 Uiso 1 1 calc R . . C87 C -0.9954(3) 0.38850(11) 1.0427(3) 0.0457(11) Uani 1 1 d . . . H87 H -1.0061 0.3648 1.0707 0.055 Uiso 1 1 calc R . . C88 C -1.0117(3) 0.39202(12) 0.9473(3) 0.0470(11) Uani 1 1 d . . . H88 H -1.0324 0.3708 0.9094 0.056 Uiso 1 1 calc R . . C89 C -0.9980(3) 0.42613(12) 0.9081(3) 0.0424(11) Uani 1 1 d . . . H89 H -1.0111 0.4287 0.8425 0.051 Uiso 1 1 calc R . . C90 C -0.9659(2) 0.45661(11) 0.9607(3) 0.0368(10) Uani 1 1 d . . . H90 H -0.9550 0.4800 0.9315 0.044 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0199(5) 0.0168(6) 0.0164(6) 0.0000(5) 0.0003(5) 0.0009(4) Mg2 0.0192(5) 0.0185(6) 0.0152(6) -0.0002(5) 0.0018(5) 0.0010(4) Li1 0.027(3) 0.033(3) 0.021(3) -0.002(3) 0.001(2) 0.000(2) Li2 0.019(3) 0.035(3) 0.014(3) 0.006(3) 0.003(2) -0.002(2) Si1 0.0215(5) 0.0294(5) 0.0261(6) 0.0087(5) -0.0026(4) -0.0080(4) Si2 0.0388(6) 0.0256(5) 0.0257(6) -0.0069(5) -0.0102(5) 0.0035(4) Si3 0.0275(5) 0.0170(5) 0.0159(5) 0.0012(4) 0.0022(4) 0.0004(4) Si4 0.0230(5) 0.0180(5) 0.0194(5) -0.0013(5) -0.0007(4) 0.0005(4) Si5 0.0195(5) 0.0222(5) 0.0307(6) 0.0013(5) 0.0053(4) 0.0001(4) Si6 0.0200(5) 0.0193(5) 0.0256(6) 0.0037(5) -0.0007(4) 0.0014(4) Si7 0.0243(5) 0.0209(5) 0.0184(5) -0.0030(5) 0.0009(4) -0.0010(4) Si8 0.0246(5) 0.0187(5) 0.0189(6) 0.0007(5) -0.0017(4) -0.0007(4) Si9 0.0201(5) 0.0218(5) 0.0215(5) -0.0030(5) -0.0023(4) 0.0014(4) Si10 0.0238(5) 0.0323(5) 0.0201(6) 0.0063(5) -0.0015(4) 0.0017(4) Si11 0.0201(5) 0.0221(5) 0.0257(6) 0.0018(5) 0.0014(4) -0.0008(4) Si12 0.0225(5) 0.0165(5) 0.0182(5) -0.0008(4) -0.0021(4) -0.0030(4) N1 0.0228(13) 0.0196(14) 0.0182(16) 0.0019(13) -0.0058(11) -0.0009(11) N2 0.0175(12) 0.0167(15) 0.0132(15) 0.0013(13) 0.0027(11) -0.0015(11) N3 0.0164(13) 0.0198(15) 0.0163(15) -0.0049(13) 0.0017(11) -0.0001(11) N5 0.0222(14) 0.0290(16) 0.0210(17) 0.0025(14) 0.0045(13) 0.0087(11) N6 0.0171(13) 0.0289(15) 0.0214(16) -0.0098(14) 0.0027(12) 0.0011(11) N7 0.0351(16) 0.0277(17) 0.0164(17) -0.0052(14) 0.0040(13) -0.0009(12) N8 0.0232(14) 0.0264(16) 0.0150(16) -0.0005(13) 0.0011(12) 0.0056(11) N9 0.0210(13) 0.0152(15) 0.0153(16) -0.0030(13) -0.0017(12) -0.0013(10) N10 0.0209(13) 0.0160(13) 0.0179(16) -0.0004(13) -0.0019(11) 0.0010(11) N11 0.0175(12) 0.0142(14) 0.0130(14) 0.0035(12) 0.0001(11) -0.0006(10) N12 0.0329(15) 0.0202(16) 0.0229(18) -0.0002(14) -0.0073(14) -0.0061(12) N13 0.0196(13) 0.0306(17) 0.0192(16) 0.0022(14) 0.0000(12) -0.0055(12) N14 0.0220(14) 0.0330(17) 0.0231(17) -0.0002(15) 0.0049(13) -0.0026(12) N15 0.0203(14) 0.0279(16) 0.0210(17) 0.0074(14) -0.0070(12) -0.0006(12) C1 0.0240(17) 0.033(2) 0.037(2) 0.0086(18) 0.0095(16) 0.0048(14) C2 0.0266(19) 0.059(3) 0.037(2) 0.019(2) -0.0038(17) -0.0087(17) C3 0.044(2) 0.039(2) 0.041(2) 0.007(2) -0.0039(19) -0.0182(17) C4 0.056(2) 0.025(2) 0.069(3) -0.016(2) -0.014(2) 0.0015(17) C5 0.078(3) 0.051(3) 0.028(2) -0.014(2) -0.021(2) 0.013(2) C6 0.053(2) 0.040(2) 0.027(2) -0.0174(19) 0.0002(18) 0.0001(18) C7 0.041(2) 0.029(2) 0.027(2) 0.0072(18) -0.0012(17) 0.0014(15) C8 0.069(2) 0.032(2) 0.021(2) 0.0061(18) 0.0057(19) 0.0134(18) C9 0.0342(19) 0.033(2) 0.028(2) 0.0116(19) 0.0005(17) -0.0098(15) C10 0.043(2) 0.036(2) 0.040(3) 0.002(2) -0.0052(19) -0.0142(17) C11 0.047(2) 0.041(2) 0.025(2) -0.009(2) -0.0020(18) 0.0164(18) C12 0.0218(17) 0.033(2) 0.020(2) -0.0092(17) 0.0014(15) 0.0015(14) C13 0.0257(18) 0.034(2) 0.035(2) 0.0011(19) 0.0119(16) -0.0025(15) C14 0.0272(19) 0.043(2) 0.060(3) 0.001(2) 0.0163(18) 0.0003(16) C15 0.0266(18) 0.042(2) 0.040(3) 0.006(2) -0.0069(17) -0.0120(15) C16 0.043(2) 0.030(2) 0.026(2) 0.0075(19) -0.0027(17) -0.0002(16) C17 0.045(2) 0.036(2) 0.044(3) 0.019(2) 0.0110(19) 0.0038(17) C18 0.034(2) 0.024(2) 0.045(3) 0.0046(19) -0.0101(18) -0.0066(15) C19 0.0236(19) 0.051(3) 0.043(3) 0.012(2) 0.0066(18) 0.0038(16) C20 0.0356(19) 0.038(2) 0.037(2) 0.001(2) 0.0133(18) 0.0074(16) C21 0.0228(17) 0.031(2) 0.0151(19) 0.0003(17) 0.0041(14) -0.0001(14) C22 0.0272(18) 0.047(2) 0.027(2) -0.0066(19) 0.0102(16) -0.0062(15) C23 0.034(2) 0.040(2) 0.050(3) -0.016(2) 0.0193(19) -0.0140(16) C24 0.036(2) 0.037(2) 0.054(3) -0.013(2) 0.015(2) -0.0193(17) C25 0.0300(19) 0.030(2) 0.042(3) -0.0106(19) 0.0122(17) -0.0055(15) C26 0.0193(16) 0.0295(18) 0.0179(19) -0.0074(16) 0.0006(14) -0.0039(13) C27 0.0234(18) 0.040(2) 0.047(3) -0.016(2) 0.0176(17) -0.0069(15) C28 0.0273(19) 0.030(2) 0.052(3) 0.000(2) -0.0056(18) -0.0020(15) C29 0.066(3) 0.054(3) 0.027(2) -0.010(2) 0.012(2) -0.016(2) C30 0.046(2) 0.0278(19) 0.040(3) 0.0023(19) -0.0137(18) 0.0026(16) C31 0.0236(18) 0.025(2) 0.026(2) -0.0024(17) 0.0040(16) 0.0050(14) C32 0.042(2) 0.032(2) 0.038(3) -0.012(2) 0.0103(19) -0.0026(16) C33 0.042(2) 0.025(2) 0.074(3) -0.012(2) 0.007(2) -0.0004(17) C34 0.031(2) 0.031(2) 0.071(3) 0.010(2) -0.002(2) -0.0052(16) C35 0.0266(19) 0.035(2) 0.050(3) 0.012(2) 0.0089(19) -0.0012(16) C36 0.0191(16) 0.0227(17) 0.030(2) 0.0002(17) 0.0022(15) 0.0066(13) C37 0.047(2) 0.042(2) 0.026(2) 0.000(2) 0.0110(18) -0.0010(17) C38 0.034(2) 0.047(2) 0.040(3) 0.009(2) -0.0072(18) -0.0078(17) C39 0.066(2) 0.053(3) 0.021(2) -0.010(2) 0.008(2) -0.016(2) C40 0.0331(19) 0.050(2) 0.032(2) -0.013(2) -0.0039(17) -0.0019(16) C41 0.040(2) 0.037(2) 0.035(2) -0.016(2) -0.0097(18) 0.0069(17) C42 0.041(2) 0.031(2) 0.025(2) 0.0078(18) -0.0022(17) -0.0080(16) C43 0.044(2) 0.038(2) 0.034(2) -0.005(2) -0.0034(18) 0.0084(17) C44 0.0309(18) 0.025(2) 0.022(2) 0.0025(17) -0.0002(16) -0.0046(14) C45 0.0259(17) 0.041(2) 0.035(2) -0.0030(19) 0.0006(16) 0.0045(15) C46 0.0308(19) 0.031(2) 0.030(2) -0.0046(18) -0.0014(17) 0.0039(15) C47 0.0231(17) 0.028(2) 0.032(2) -0.0049(18) 0.0038(15) -0.0020(14) C48 0.0387(19) 0.037(2) 0.0156(19) 0.0066(18) -0.0008(16) -0.0054(16) C49 0.041(2) 0.070(3) 0.023(2) 0.013(2) -0.0013(18) 0.0017(19) C50 0.0324(19) 0.040(2) 0.051(3) 0.020(2) 0.0007(19) 0.0078(16) C51 0.0228(18) 0.043(2) 0.036(2) -0.005(2) 0.0057(16) 0.0037(15) C52 0.0280(18) 0.038(2) 0.047(3) 0.004(2) 0.0123(17) -0.0053(15) C53 0.0339(19) 0.034(2) 0.035(2) 0.0005(19) -0.0059(17) 0.0108(15) C54 0.0325(18) 0.024(2) 0.036(2) -0.0128(19) 0.0041(16) 0.0006(15) C55 0.048(2) 0.028(2) 0.032(2) 0.0020(19) 0.0013(18) 0.0033(16) C56 0.041(2) 0.033(2) 0.025(2) -0.0058(18) 0.0000(17) -0.0017(16) C57 0.060(2) 0.039(2) 0.044(3) 0.005(2) -0.025(2) -0.0109(19) C58 0.054(2) 0.0252(19) 0.025(2) 0.0011(18) 0.0115(18) 0.0068(16) C59 0.0177(17) 0.032(2) 0.028(2) 0.0040(18) -0.0011(16) -0.0026(14) C60 0.038(2) 0.033(2) 0.041(3) 0.016(2) 0.0006(19) 0.0035(16) C61 0.040(2) 0.032(2) 0.066(3) 0.018(2) 0.017(2) 0.0170(17) C62 0.046(2) 0.028(2) 0.058(3) -0.001(2) 0.017(2) 0.0109(17) C63 0.036(2) 0.030(2) 0.037(2) -0.006(2) 0.0099(18) 0.0052(16) C64 0.0198(16) 0.0205(17) 0.027(2) 0.0008(16) 0.0040(15) -0.0022(13) C65 0.0343(19) 0.042(2) 0.031(2) -0.005(2) -0.0098(17) 0.0013(17) C66 0.037(2) 0.031(2) 0.023(2) 0.0007(18) 0.0030(17) -0.0039(16) C67 0.0278(19) 0.054(3) 0.039(3) -0.009(2) -0.0039(18) -0.0032(17) C68 0.038(2) 0.041(2) 0.040(3) 0.009(2) 0.0110(19) 0.0033(16) C69 0.0299(18) 0.0279(19) 0.0118(18) 0.0003(16) 0.0021(15) 0.0072(14) C70 0.0341(19) 0.055(3) 0.035(2) 0.003(2) 0.0106(17) 0.0110(18) C71 0.061(3) 0.044(3) 0.051(3) 0.010(2) 0.024(2) 0.027(2) C72 0.087(3) 0.026(2) 0.054(3) -0.005(2) 0.026(3) 0.012(2) C73 0.056(2) 0.023(2) 0.038(3) 0.0005(19) 0.0000(19) -0.0022(17) C74 0.0371(19) 0.0276(19) 0.0154(19) 0.0022(16) 0.0029(15) 0.0021(14) C75 0.037(2) 0.034(2) 0.065(3) 0.005(2) -0.0232(19) -0.0126(17) C76 0.041(2) 0.035(2) 0.034(2) 0.012(2) 0.0046(17) 0.0078(17) C77 0.072(3) 0.039(3) 0.070(3) 0.011(3) 0.037(2) 0.008(2) C78 0.028(2) 0.029(2) 0.050(3) 0.003(2) 0.0223(19) 0.0053(16) C79 0.024(2) 0.037(3) 0.070(3) -0.004(3) 0.011(2) 0.0007(17) C80 0.031(2) 0.068(3) 0.058(3) 0.005(3) -0.005(2) 0.002(2) C81 0.042(2) 0.039(3) 0.097(5) 0.022(3) 0.013(3) 0.017(2) C82 0.054(3) 0.031(3) 0.091(4) -0.007(3) 0.033(3) 0.005(2) C83 0.035(2) 0.038(3) 0.050(3) -0.004(2) 0.020(2) 0.0071(18) C84 0.062(3) 0.046(3) 0.065(3) -0.014(3) 0.031(2) -0.024(2) C85 0.0230(18) 0.030(2) 0.040(3) -0.007(2) 0.0107(17) -0.0018(15) C86 0.037(2) 0.041(3) 0.035(3) 0.001(2) 0.0149(18) -0.0039(18) C87 0.036(2) 0.032(2) 0.072(4) -0.001(3) 0.022(2) -0.0064(17) C88 0.039(2) 0.043(3) 0.059(3) -0.027(3) 0.007(2) -0.0098(19) C89 0.026(2) 0.064(3) 0.038(3) -0.009(3) 0.0057(18) -0.0053(19) C90 0.0235(18) 0.040(2) 0.048(3) 0.001(2) 0.0093(18) -0.0051(16) _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 N3 2.022(2) . ? Mg1 N2 2.023(3) . ? Mg1 N1 2.027(3) . ? Mg1 Si6 3.1834(13) . ? Mg1 Si1 3.1866(12) . ? Mg1 Si4 3.2058(13) . ? Mg1 Si3 3.2140(13) . ? Mg1 Si5 3.2213(12) . ? Mg1 Si2 3.2214(14) . ? Mg2 N11 2.018(2) . ? Mg2 N9 2.031(3) . ? Mg2 N10 2.036(2) . ? Mg2 Si12 3.1755(14) . ? Mg2 Si9 3.2002(12) . ? Mg2 Si7 3.2111(13) . ? Mg2 Si8 3.2171(13) . ? Mg2 Si11 3.2300(12) . ? Mg2 Si10 3.2307(14) . ? Li1 N6 2.129(6) . ? Li1 N7 2.133(6) . ? Li1 N8 2.152(6) . ? Li1 N5 2.153(5) . ? Li2 N15 2.131(6) . ? Li2 N13 2.160(6) . ? Li2 N14 2.170(5) . ? Li2 N12 2.199(6) . ? Si1 N1 1.711(2) . ? Si1 C1 1.865(3) . ? Si1 C3 1.879(3) . ? Si1 C2 1.891(3) . ? Si2 N1 1.690(3) . ? Si2 C4 1.882(3) . ? Si2 C6 1.883(3) . ? Si2 C5 1.893(3) . ? Si3 N2 1.704(2) . ? Si3 C8 1.873(3) . ? Si3 C7 1.875(3) . ? Si3 C9 1.892(3) . ? Si4 N2 1.694(2) . ? Si4 C12 1.864(3) . ? Si4 C11 1.887(3) . ? Si4 C10 1.889(3) . ? Si5 N3 1.698(2) . ? Si5 C14 1.869(3) . ? Si5 C13 1.878(3) . ? Si5 C15 1.887(3) . ? Si6 N3 1.694(3) . ? Si6 C18 1.864(3) . ? Si6 C17 1.869(3) . ? Si6 C16 1.883(3) . ? Si7 N9 1.696(3) . ? Si7 C39 1.859(3) . ? Si7 C41 1.880(3) . ? Si7 C40 1.881(3) . ? Si8 N9 1.704(3) . ? Si8 C44 1.870(3) . ? Si8 C42 1.880(3) . ? Si8 C43 1.893(3) . ? Si9 N10 1.701(2) . ? Si9 C45 1.869(3) . ? Si9 C47 1.879(3) . ? Si9 C46 1.887(3) . ? Si10 N10 1.698(3) . ? Si10 C48 1.880(3) . ? Si10 C50 1.887(3) . ? Si10 C49 1.893(3) . ? Si11 N11 1.697(2) . ? Si11 C52 1.875(3) . ? Si11 C53 1.880(3) . ? Si11 C51 1.882(3) . ? Si12 N11 1.703(2) . ? Si12 C56 1.873(3) . ? Si12 C55 1.878(3) . ? Si12 C54 1.885(3) . ? N5 C19 1.471(4) . ? N5 C20 1.476(4) . ? N5 C21 1.497(4) . ? N6 C28 1.467(4) . ? N6 C27 1.480(3) . ? N6 C26 1.494(3) . ? N7 C29 1.470(4) . ? N7 C30 1.491(3) . ? N7 C31 1.494(4) . ? N8 C37 1.474(4) . ? N8 C38 1.479(4) . ? N8 C36 1.496(4) . ? N12 C57 1.471(4) . ? N12 C58 1.484(4) . ? N12 C59 1.493(4) . ? N13 C66 1.473(3) . ? N13 C65 1.480(4) . ? N13 C64 1.484(4) . ? N14 C68 1.472(4) . ? N14 C69 1.480(4) . ? N14 C67 1.490(4) . ? N15 C76 1.457(4) . ? N15 C75 1.474(4) . ? N15 C74 1.501(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C26 1.540(4) . ? C21 C22 1.545(4) . ? C21 H21 1.0000 . ? C22 C23 1.528(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.512(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.525(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.530(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.530(4) . ? C31 C32 1.535(4) . ? C31 H31 1.0000 . ? C32 C33 1.504(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.515(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.524(5) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.529(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C64 1.518(4) . ? C59 C60 1.537(4) . ? C59 H59 1.0000 . ? C60 C61 1.525(4) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.509(5) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.514(4) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.541(4) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64 1.0000 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C74 1.529(4) . ? C69 C70 1.538(4) . ? C69 H69 1.0000 . ? C70 C71 1.527(5) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.502(5) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.527(4) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.531(4) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74 1.0000 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 C78 1.499(5) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 C79 1.373(5) . ? C78 C83 1.386(5) . ? C79 C80 1.389(5) . ? C79 H79 0.9500 . ? C80 C81 1.385(6) . ? C80 H80 0.9500 . ? C81 C82 1.359(6) . ? C81 H81 0.9500 . ? C82 C83 1.376(5) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C84 C85 1.507(5) . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.391(5) . ? C85 C90 1.398(5) . ? C86 C87 1.367(5) . ? C86 H86 0.9500 . ? C87 C88 1.377(5) . ? C87 H87 0.9500 . ? C88 C89 1.358(5) . ? C88 H88 0.9500 . ? C89 C90 1.356(5) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? 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 N3 Mg1 N2 118.55(10) . . ? N3 Mg1 N1 120.02(10) . . ? N2 Mg1 N1 121.43(10) . . ? N3 Mg1 Si6 28.12(7) . . ? N2 Mg1 Si6 134.26(8) . . ? N1 Mg1 Si6 99.55(8) . . ? N3 Mg1 Si1 129.74(8) . . ? N2 Mg1 Si1 104.87(7) . . ? N1 Mg1 Si1 28.65(7) . . ? Si6 Mg1 Si1 102.28(4) . . ? N3 Mg1 Si4 98.64(8) . . ? N2 Mg1 Si4 27.55(7) . . ? N1 Mg1 Si4 136.48(8) . . ? Si6 Mg1 Si4 107.72(4) . . ? Si1 Mg1 Si4 110.61(4) . . ? N3 Mg1 Si3 135.15(8) . . ? N2 Mg1 Si3 27.65(7) . . ? N1 Mg1 Si3 100.79(8) . . ? Si6 Mg1 Si3 159.62(4) . . ? Si1 Mg1 Si3 94.97(3) . . ? Si4 Mg1 Si3 55.19(3) . . ? N3 Mg1 Si5 27.23(7) . . ? N2 Mg1 Si5 100.99(7) . . ? N1 Mg1 Si5 132.77(8) . . ? Si6 Mg1 Si5 55.27(3) . . ? Si1 Mg1 Si5 153.85(4) . . ? Si4 Mg1 Si5 90.75(3) . . ? Si3 Mg1 Si5 109.94(3) . . ? N3 Mg1 Si2 104.68(8) . . ? N2 Mg1 Si2 131.07(8) . . ? N1 Mg1 Si2 27.07(7) . . ? Si6 Mg1 Si2 94.66(3) . . ? Si1 Mg1 Si2 55.72(3) . . ? Si4 Mg1 Si2 156.43(4) . . ? Si3 Mg1 Si2 104.07(4) . . ? Si5 Mg1 Si2 108.49(4) . . ? N11 Mg2 N9 119.64(10) . . ? N11 Mg2 N10 118.73(10) . . ? N9 Mg2 N10 121.63(10) . . ? N11 Mg2 Si12 28.58(7) . . ? N9 Mg2 Si12 135.96(9) . . ? N10 Mg2 Si12 97.68(8) . . ? N11 Mg2 Si9 126.00(8) . . ? N9 Mg2 Si9 107.57(7) . . ? N10 Mg2 Si9 28.10(7) . . ? Si12 Mg2 Si9 98.11(3) . . ? N11 Mg2 Si7 135.52(7) . . ? N9 Mg2 Si7 27.59(7) . . ? N10 Mg2 Si7 101.33(8) . . ? Si12 Mg2 Si7 160.98(4) . . ? Si9 Mg2 Si7 98.41(3) . . ? N11 Mg2 Si8 100.32(7) . . ? N9 Mg2 Si8 27.68(7) . . ? N10 Mg2 Si8 135.77(7) . . ? Si12 Mg2 Si8 109.46(4) . . ? Si9 Mg2 Si8 111.38(3) . . ? Si7 Mg2 Si8 55.25(3) . . ? N11 Mg2 Si11 26.90(7) . . ? N9 Mg2 Si11 102.10(7) . . ? N10 Mg2 Si11 131.58(8) . . ? Si12 Mg2 Si11 55.36(3) . . ? Si9 Mg2 Si11 149.88(4) . . ? Si7 Mg2 Si11 110.44(3) . . ? Si8 Mg2 Si11 92.64(3) . . ? N11 Mg2 Si10 105.30(8) . . ? N9 Mg2 Si10 128.82(8) . . ? N10 Mg2 Si10 27.21(7) . . ? Si12 Mg2 Si10 95.20(3) . . ? Si9 Mg2 Si10 55.31(3) . . ? Si7 Mg2 Si10 101.93(4) . . ? Si8 Mg2 Si10 154.05(4) . . ? Si11 Mg2 Si10 108.43(3) . . ? N6 Li1 N7 125.2(3) . . ? N6 Li1 N8 122.5(3) . . ? N7 Li1 N8 83.4(2) . . ? N6 Li1 N5 84.7(2) . . ? N7 Li1 N5 119.3(3) . . ? N8 Li1 N5 127.1(3) . . ? N15 Li2 N13 130.6(2) . . ? N15 Li2 N14 84.1(2) . . ? N13 Li2 N14 118.2(2) . . ? N15 Li2 N12 116.6(2) . . ? N13 Li2 N12 82.9(2) . . ? N14 Li2 N12 130.9(2) . . ? N1 Si1 C1 110.63(13) . . ? N1 Si1 C3 113.77(14) . . ? C1 Si1 C3 105.84(16) . . ? N1 Si1 C2 113.43(14) . . ? C1 Si1 C2 105.61(16) . . ? C3 Si1 C2 106.96(15) . . ? N1 Si1 Mg1 34.63(9) . . ? C1 Si1 Mg1 76.18(9) . . ? C3 Si1 Mg1 122.27(11) . . ? C2 Si1 Mg1 128.53(10) . . ? N1 Si2 C4 115.68(16) . . ? N1 Si2 C6 110.41(13) . . ? C4 Si2 C6 106.35(15) . . ? N1 Si2 C5 114.39(14) . . ? C4 Si2 C5 103.73(17) . . ? C6 Si2 C5 105.43(17) . . ? N1 Si2 Mg1 33.08(8) . . ? C4 Si2 Mg1 128.05(13) . . ? C6 Si2 Mg1 77.33(10) . . ? C5 Si2 Mg1 125.70(12) . . ? N2 Si3 C8 111.36(13) . . ? N2 Si3 C7 114.73(13) . . ? C8 Si3 C7 105.07(15) . . ? N2 Si3 C9 113.33(14) . . ? C8 Si3 C9 105.84(15) . . ? C7 Si3 C9 105.77(15) . . ? N2 Si3 Mg1 33.43(8) . . ? C8 Si3 Mg1 80.23(11) . . ? C7 Si3 Mg1 113.98(11) . . ? C9 Si3 Mg1 136.72(11) . . ? N2 Si4 C12 113.27(14) . . ? N2 Si4 C11 112.67(14) . . ? C12 Si4 C11 105.32(15) . . ? N2 Si4 C10 114.44(14) . . ? C12 Si4 C10 104.52(15) . . ? C11 Si4 C10 105.76(16) . . ? N2 Si4 Mg1 33.53(9) . . ? C12 Si4 Mg1 80.01(11) . . ? C11 Si4 Mg1 129.00(12) . . ? C10 Si4 Mg1 122.19(12) . . ? N3 Si5 C14 112.26(14) . . ? N3 Si5 C13 111.91(13) . . ? C14 Si5 C13 106.34(15) . . ? N3 Si5 C15 114.19(14) . . ? C14 Si5 C15 105.85(15) . . ? C13 Si5 C15 105.70(15) . . ? N3 Si5 Mg1 33.03(8) . . ? C14 Si5 Mg1 127.85(11) . . ? C13 Si5 Mg1 79.07(9) . . ? C15 Si5 Mg1 122.85(11) . . ? N3 Si6 C18 113.26(14) . . ? N3 Si6 C17 112.31(13) . . ? C18 Si6 C17 105.91(16) . . ? N3 Si6 C16 113.42(14) . . ? C18 Si6 C16 106.88(16) . . ? C17 Si6 C16 104.36(16) . . ? N3 Si6 Mg1 34.25(7) . . ? C18 Si6 Mg1 108.86(11) . . ? C17 Si6 Mg1 82.19(11) . . ? C16 Si6 Mg1 140.17(12) . . ? N9 Si7 C39 111.81(14) . . ? N9 Si7 C41 113.00(14) . . ? C39 Si7 C41 104.48(17) . . ? N9 Si7 C40 114.67(13) . . ? C39 Si7 C40 105.17(16) . . ? C41 Si7 C40 106.90(16) . . ? N9 Si7 Mg2 33.69(9) . . ? C39 Si7 Mg2 81.84(11) . . ? C41 Si7 Mg2 138.62(11) . . ? C40 Si7 Mg2 110.72(11) . . ? N9 Si8 C44 112.51(14) . . ? N9 Si8 C42 112.45(14) . . ? C44 Si8 C42 105.58(15) . . ? N9 Si8 C43 114.59(14) . . ? C44 Si8 C43 104.27(15) . . ? C42 Si8 C43 106.67(16) . . ? N9 Si8 Mg2 33.63(9) . . ? C44 Si8 Mg2 78.98(10) . . ? C42 Si8 Mg2 126.91(11) . . ? C43 Si8 Mg2 123.70(12) . . ? N10 Si9 C45 113.46(13) . . ? N10 Si9 C47 111.03(13) . . ? C45 Si9 C47 105.78(14) . . ? N10 Si9 C46 114.21(13) . . ? C45 Si9 C46 105.02(14) . . ? C47 Si9 C46 106.71(15) . . ? N10 Si9 Mg2 34.33(8) . . ? C45 Si9 Mg2 132.04(10) . . ? C47 Si9 Mg2 77.41(9) . . ? C46 Si9 Mg2 120.09(10) . . ? N10 Si10 C48 110.98(13) . . ? N10 Si10 C50 115.05(15) . . ? C48 Si10 C50 106.00(15) . . ? N10 Si10 C49 113.72(14) . . ? C48 Si10 C49 106.24(14) . . ? C50 Si10 C49 104.11(16) . . ? N10 Si10 Mg2 33.24(7) . . ? C48 Si10 Mg2 78.06(10) . . ? C50 Si10 Mg2 131.66(13) . . ? C49 Si10 Mg2 121.27(12) . . ? N11 Si11 C52 114.16(13) . . ? N11 Si11 C53 113.55(13) . . ? C52 Si11 C53 105.80(15) . . ? N11 Si11 C51 111.81(13) . . ? C52 Si11 C51 104.98(15) . . ? C53 Si11 C51 105.79(15) . . ? N11 Si11 Mg2 32.55(8) . . ? C52 Si11 Mg2 128.22(10) . . ? C53 Si11 Mg2 122.89(11) . . ? C51 Si11 Mg2 79.37(9) . . ? N11 Si12 C56 113.73(13) . . ? N11 Si12 C55 113.49(14) . . ? C56 Si12 C55 106.68(16) . . ? N11 Si12 C54 112.29(13) . . ? C56 Si12 C54 103.62(14) . . ? C55 Si12 C54 106.26(15) . . ? N11 Si12 Mg2 34.53(7) . . ? C56 Si12 Mg2 143.18(12) . . ? C55 Si12 Mg2 105.44(12) . . ? C54 Si12 Mg2 84.02(10) . . ? Si2 N1 Si1 123.44(14) . . ? Si2 N1 Mg1 119.85(12) . . ? Si1 N1 Mg1 116.72(14) . . ? Si4 N2 Si3 122.12(15) . . ? Si4 N2 Mg1 118.92(14) . . ? Si3 N2 Mg1 118.92(14) . . ? Si6 N3 Si5 122.32(13) . . ? Si6 N3 Mg1 117.63(11) . . ? Si5 N3 Mg1 119.74(14) . . ? C19 N5 C20 107.9(2) . . ? C19 N5 C21 112.4(3) . . ? C20 N5 C21 109.7(2) . . ? C19 N5 Li1 108.5(2) . . ? C20 N5 Li1 113.1(2) . . ? C21 N5 Li1 105.2(2) . . ? C28 N6 C27 108.5(2) . . ? C28 N6 C26 113.1(2) . . ? C27 N6 C26 109.8(2) . . ? C28 N6 Li1 106.4(2) . . ? C27 N6 Li1 112.1(2) . . ? C26 N6 Li1 107.0(2) . . ? C29 N7 C30 108.0(3) . . ? C29 N7 C31 111.4(3) . . ? C30 N7 C31 111.8(2) . . ? C29 N7 Li1 116.1(2) . . ? C30 N7 Li1 104.8(2) . . ? C31 N7 Li1 104.6(2) . . ? C37 N8 C38 107.2(3) . . ? C37 N8 C36 109.3(2) . . ? C38 N8 C36 112.5(2) . . ? C37 N8 Li1 116.0(2) . . ? C38 N8 Li1 103.1(2) . . ? C36 N8 Li1 108.8(2) . . ? Si7 N9 Si8 122.51(15) . . ? Si7 N9 Mg2 118.72(14) . . ? Si8 N9 Mg2 118.69(14) . . ? Si10 N10 Si9 122.88(14) . . ? Si10 N10 Mg2 119.54(12) . . ? Si9 N10 Mg2 117.57(13) . . ? Si11 N11 Si12 122.15(14) . . ? Si11 N11 Mg2 120.55(13) . . ? Si12 N11 Mg2 116.89(11) . . ? C57 N12 C58 108.0(3) . . ? C57 N12 C59 110.6(2) . . ? C58 N12 C59 112.9(2) . . ? C57 N12 Li2 115.2(2) . . ? C58 N12 Li2 103.2(2) . . ? C59 N12 Li2 106.8(2) . . ? C66 N13 C65 107.5(2) . . ? C66 N13 C64 112.7(2) . . ? C65 N13 C64 111.1(2) . . ? C66 N13 Li2 103.8(2) . . ? C65 N13 Li2 114.0(2) . . ? C64 N13 Li2 107.6(2) . . ? C68 N14 C69 113.0(3) . . ? C68 N14 C67 108.1(2) . . ? C69 N14 C67 110.2(3) . . ? C68 N14 Li2 103.2(2) . . ? C69 N14 Li2 107.2(2) . . ? C67 N14 Li2 115.2(2) . . ? C76 N15 C75 107.6(2) . . ? C76 N15 C74 113.2(2) . . ? C75 N15 C74 110.1(2) . . ? C76 N15 Li2 103.6(2) . . ? C75 N15 Li2 116.3(2) . . ? C74 N15 Li2 105.9(2) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10A 109.5 . . ? Si4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si4 C11 H11A 109.5 . . ? Si4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N5 C19 H19A 109.5 . . ? N5 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N5 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N5 C20 H20A 109.5 . . ? N5 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N5 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N5 C21 C26 110.3(2) . . ? N5 C21 C22 113.9(2) . . ? C26 C21 C22 111.0(2) . . ? N5 C21 H21 107.1 . . ? C26 C21 H21 107.1 . . ? C22 C21 H21 107.1 . . ? C23 C22 C21 111.1(2) . . ? C23 C22 H22A 109.4 . . ? C21 C22 H22A 109.4 . . ? C23 C22 H22B 109.4 . . ? C21 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C24 C23 C22 110.0(3) . . ? C24 C23 H23A 109.7 . . ? C22 C23 H23A 109.7 . . ? C24 C23 H23B 109.7 . . ? C22 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C23 C24 C25 109.1(3) . . ? C23 C24 H24A 109.9 . . ? C25 C24 H24A 109.9 . . ? C23 C24 H24B 109.9 . . ? C25 C24 H24B 109.9 . . ? H24A C24 H24B 108.3 . . ? C24 C25 C26 112.7(2) . . ? C24 C25 H25A 109.1 . . ? C26 C25 H25A 109.1 . . ? C24 C25 H25B 109.1 . . ? C26 C25 H25B 109.1 . . ? H25A C25 H25B 107.8 . . ? N6 C26 C25 114.3(2) . . ? N6 C26 C21 110.7(2) . . ? C25 C26 C21 111.6(2) . . ? N6 C26 H26 106.6 . . ? C25 C26 H26 106.6 . . ? C21 C26 H26 106.6 . . ? N6 C27 H27A 109.5 . . ? N6 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N6 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N6 C28 H28A 109.5 . . ? N6 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N6 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N7 C29 H29A 109.5 . . ? N7 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N7 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N7 C30 H30A 109.5 . . ? N7 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N7 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N7 C31 C36 110.8(2) . . ? N7 C31 C32 114.9(3) . . ? C36 C31 C32 110.3(3) . . ? N7 C31 H31 106.8 . . ? C36 C31 H31 106.8 . . ? C32 C31 H31 106.8 . . ? C33 C32 C31 112.6(3) . . ? C33 C32 H32A 109.1 . . ? C31 C32 H32A 109.1 . . ? C33 C32 H32B 109.1 . . ? C31 C32 H32B 109.1 . . ? H32A C32 H32B 107.8 . . ? C32 C33 C34 110.7(3) . . ? C32 C33 H33A 109.5 . . ? C34 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? C34 C33 H33B 109.5 . . ? H33A C33 H33B 108.1 . . ? C33 C34 C35 109.7(3) . . ? C33 C34 H34A 109.7 . . ? C35 C34 H34A 109.7 . . ? C33 C34 H34B 109.7 . . ? C35 C34 H34B 109.7 . . ? H34A C34 H34B 108.2 . . ? C34 C35 C36 111.6(3) . . ? C34 C35 H35A 109.3 . . ? C36 C35 H35A 109.3 . . ? C34 C35 H35B 109.3 . . ? C36 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? N8 C36 C35 114.9(3) . . ? N8 C36 C31 111.1(2) . . ? C35 C36 C31 110.9(3) . . ? N8 C36 H36 106.5 . . ? C35 C36 H36 106.5 . . ? C31 C36 H36 106.5 . . ? N8 C37 H37A 109.5 . . ? N8 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N8 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N8 C38 H38A 109.5 . . ? N8 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N8 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si7 C39 H39A 109.5 . . ? Si7 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si7 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si7 C40 H40A 109.5 . . ? Si7 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si7 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si7 C41 H41A 109.5 . . ? Si7 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si7 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si8 C42 H42A 109.5 . . ? Si8 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si8 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si8 C43 H43A 109.5 . . ? Si8 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si8 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si8 C44 H44A 109.5 . . ? Si8 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si8 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? Si9 C45 H45A 109.5 . . ? Si9 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? Si9 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? Si9 C46 H46A 109.5 . . ? Si9 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si9 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? Si9 C47 H47A 109.5 . . ? Si9 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? Si9 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Si10 C48 H48A 109.5 . . ? Si10 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? Si10 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si10 C49 H49A 109.5 . . ? Si10 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? Si10 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Si10 C50 H50A 109.5 . . ? Si10 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? Si10 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? Si11 C51 H51A 109.5 . . ? Si11 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Si11 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Si11 C52 H52A 109.5 . . ? Si11 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Si11 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? Si11 C53 H53A 109.5 . . ? Si11 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Si11 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? Si12 C54 H54A 109.5 . . ? Si12 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si12 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si12 C55 H55A 109.5 . . ? Si12 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si12 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? Si12 C56 H56A 109.5 . . ? Si12 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? Si12 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? N12 C57 H57A 109.5 . . ? N12 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? N12 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N12 C58 H58A 109.5 . . ? N12 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? N12 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? N12 C59 C64 112.3(2) . . ? N12 C59 C60 113.6(3) . . ? C64 C59 C60 111.2(3) . . ? N12 C59 H59 106.4 . . ? C64 C59 H59 106.4 . . ? C60 C59 H59 106.4 . . ? C61 C60 C59 111.4(3) . . ? C61 C60 H60A 109.3 . . ? C59 C60 H60A 109.3 . . ? C61 C60 H60B 109.3 . . ? C59 C60 H60B 109.3 . . ? H60A C60 H60B 108.0 . . ? C62 C61 C60 110.1(3) . . ? C62 C61 H61A 109.6 . . ? C60 C61 H61A 109.6 . . ? C62 C61 H61B 109.6 . . ? C60 C61 H61B 109.6 . . ? H61A C61 H61B 108.1 . . ? C61 C62 C63 110.2(3) . . ? C61 C62 H62A 109.6 . . ? C63 C62 H62A 109.6 . . ? C61 C62 H62B 109.6 . . ? C63 C62 H62B 109.6 . . ? H62A C62 H62B 108.1 . . ? C62 C63 C64 111.6(3) . . ? C62 C63 H63A 109.3 . . ? C64 C63 H63A 109.3 . . ? C62 C63 H63B 109.3 . . ? C64 C63 H63B 109.3 . . ? H63A C63 H63B 108.0 . . ? N13 C64 C59 112.0(2) . . ? N13 C64 C63 114.2(3) . . ? C59 C64 C63 111.1(2) . . ? N13 C64 H64 106.3 . . ? C59 C64 H64 106.3 . . ? C63 C64 H64 106.3 . . ? N13 C65 H65A 109.5 . . ? N13 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? N13 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N13 C66 H66A 109.5 . . ? N13 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? N13 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? N14 C67 H67A 109.5 . . ? N14 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? N14 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? N14 C68 H68A 109.5 . . ? N14 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? N14 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? N14 C69 C74 111.9(2) . . ? N14 C69 C70 114.4(2) . . ? C74 C69 C70 110.3(3) . . ? N14 C69 H69 106.6 . . ? C74 C69 H69 106.6 . . ? C70 C69 H69 106.6 . . ? C71 C70 C69 112.1(3) . . ? C71 C70 H70A 109.2 . . ? C69 C70 H70A 109.2 . . ? C71 C70 H70B 109.2 . . ? C69 C70 H70B 109.2 . . ? H70A C70 H70B 107.9 . . ? C72 C71 C70 109.4(3) . . ? C72 C71 H71A 109.8 . . ? C70 C71 H71A 109.8 . . ? C72 C71 H71B 109.8 . . ? C70 C71 H71B 109.8 . . ? H71A C71 H71B 108.2 . . ? C71 C72 C73 110.0(3) . . ? C71 C72 H72A 109.7 . . ? C73 C72 H72A 109.7 . . ? C71 C72 H72B 109.7 . . ? C73 C72 H72B 109.7 . . ? H72A C72 H72B 108.2 . . ? C72 C73 C74 111.6(3) . . ? C72 C73 H73A 109.3 . . ? C74 C73 H73A 109.3 . . ? C72 C73 H73B 109.3 . . ? C74 C73 H73B 109.3 . . ? H73A C73 H73B 108.0 . . ? N15 C74 C69 111.2(2) . . ? N15 C74 C73 113.7(2) . . ? C69 C74 C73 110.3(2) . . ? N15 C74 H74 107.1 . . ? C69 C74 H74 107.1 . . ? C73 C74 H74 107.1 . . ? N15 C75 H75A 109.5 . . ? N15 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? N15 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? N15 C76 H76A 109.5 . . ? N15 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? N15 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C78 C77 H77A 109.5 . . ? C78 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C78 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C79 C78 C83 118.0(4) . . ? C79 C78 C77 121.1(4) . . ? C83 C78 C77 120.8(4) . . ? C78 C79 C80 122.5(4) . . ? C78 C79 H79 118.8 . . ? C80 C79 H79 118.8 . . ? C81 C80 C79 117.7(4) . . ? C81 C80 H80 121.2 . . ? C79 C80 H80 121.2 . . ? C82 C81 C80 120.8(4) . . ? C82 C81 H81 119.6 . . ? C80 C81 H81 119.6 . . ? C81 C82 C83 120.7(4) . . ? C81 C82 H82 119.7 . . ? C83 C82 H82 119.7 . . ? C82 C83 C78 120.4(4) . . ? C82 C83 H83 119.8 . . ? C78 C83 H83 119.8 . . ? C85 C84 H84A 109.5 . . ? C85 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C85 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C86 C85 C90 117.7(4) . . ? C86 C85 C84 121.5(4) . . ? C90 C85 C84 120.8(4) . . ? C87 C86 C85 120.7(4) . . ? C87 C86 H86 119.6 . . ? C85 C86 H86 119.6 . . ? C86 C87 C88 120.4(4) . . ? C86 C87 H87 119.8 . . ? C88 C87 H87 119.8 . . ? C89 C88 C87 119.3(4) . . ? C89 C88 H88 120.3 . . ? C87 C88 H88 120.3 . . ? C90 C89 C88 121.4(4) . . ? C90 C89 H89 119.3 . . ? C88 C89 H89 119.3 . . ? C89 C90 C85 120.5(4) . . ? C89 C90 H90 119.7 . . ? C85 C90 H90 119.7 . . ? 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 N3 Mg1 Si1 N1 80.53(18) . . . . ? N2 Mg1 Si1 N1 -129.72(17) . . . . ? Si6 Mg1 Si1 N1 87.45(15) . . . . ? Si4 Mg1 Si1 N1 -158.05(15) . . . . ? Si3 Mg1 Si1 N1 -103.47(15) . . . . ? Si5 Mg1 Si1 N1 59.04(17) . . . . ? Si2 Mg1 Si1 N1 0.19(15) . . . . ? N3 Mg1 Si1 C1 -105.34(15) . . . . ? N2 Mg1 Si1 C1 44.41(14) . . . . ? N1 Mg1 Si1 C1 174.13(19) . . . . ? Si6 Mg1 Si1 C1 -98.42(11) . . . . ? Si4 Mg1 Si1 C1 16.08(12) . . . . ? Si3 Mg1 Si1 C1 70.66(11) . . . . ? Si5 Mg1 Si1 C1 -126.83(14) . . . . ? Si2 Mg1 Si1 C1 174.32(12) . . . . ? N3 Mg1 Si1 C3 -5.14(18) . . . . ? N2 Mg1 Si1 C3 144.61(16) . . . . ? N1 Mg1 Si1 C3 -85.7(2) . . . . ? Si6 Mg1 Si1 C3 1.78(15) . . . . ? Si4 Mg1 Si1 C3 116.28(14) . . . . ? Si3 Mg1 Si1 C3 170.86(14) . . . . ? Si5 Mg1 Si1 C3 -26.63(19) . . . . ? Si2 Mg1 Si1 C3 -85.48(14) . . . . ? N3 Mg1 Si1 C2 155.54(17) . . . . ? N2 Mg1 Si1 C2 -54.70(17) . . . . ? N1 Mg1 Si1 C2 75.0(2) . . . . ? Si6 Mg1 Si1 C2 162.46(15) . . . . ? Si4 Mg1 Si1 C2 -83.04(15) . . . . ? Si3 Mg1 Si1 C2 -28.45(15) . . . . ? Si5 Mg1 Si1 C2 134.06(17) . . . . ? Si2 Mg1 Si1 C2 75.21(15) . . . . ? N3 Mg1 Si2 N1 -128.60(17) . . . . ? N2 Mg1 Si2 N1 79.32(18) . . . . ? Si6 Mg1 Si2 N1 -101.90(16) . . . . ? Si1 Mg1 Si2 N1 -0.20(15) . . . . ? Si4 Mg1 Si2 N1 60.00(18) . . . . ? Si3 Mg1 Si2 N1 86.20(16) . . . . ? Si5 Mg1 Si2 N1 -156.77(16) . . . . ? N3 Mg1 Si2 C4 -49.75(16) . . . . ? N2 Mg1 Si2 C4 158.17(16) . . . . ? N1 Mg1 Si2 C4 78.8(2) . . . . ? Si6 Mg1 Si2 C4 -23.05(15) . . . . ? Si1 Mg1 Si2 C4 78.65(14) . . . . ? Si4 Mg1 Si2 C4 138.85(16) . . . . ? Si3 Mg1 Si2 C4 165.05(14) . . . . ? Si5 Mg1 Si2 C4 -77.92(15) . . . . ? N3 Mg1 Si2 C6 51.21(13) . . . . ? N2 Mg1 Si2 C6 -100.86(15) . . . . ? N1 Mg1 Si2 C6 179.8(2) . . . . ? Si6 Mg1 Si2 C6 77.92(11) . . . . ? Si1 Mg1 Si2 C6 179.62(12) . . . . ? Si4 Mg1 Si2 C6 -120.18(15) . . . . ? Si3 Mg1 Si2 C6 -93.98(12) . . . . ? Si5 Mg1 Si2 C6 23.05(12) . . . . ? N3 Mg1 Si2 C5 151.25(17) . . . . ? N2 Mg1 Si2 C5 -0.82(19) . . . . ? N1 Mg1 Si2 C5 -80.1(2) . . . . ? Si6 Mg1 Si2 C5 177.95(15) . . . . ? Si1 Mg1 Si2 C5 -80.34(15) . . . . ? Si4 Mg1 Si2 C5 -20.15(19) . . . . ? Si3 Mg1 Si2 C5 6.05(16) . . . . ? Si5 Mg1 Si2 C5 123.09(15) . . . . ? N3 Mg1 Si3 N2 62.73(17) . . . . ? N1 Mg1 Si3 N2 -141.25(15) . . . . ? Si6 Mg1 Si3 N2 34.99(16) . . . . ? Si1 Mg1 Si3 N2 -112.91(13) . . . . ? Si4 Mg1 Si3 N2 -1.20(13) . . . . ? Si5 Mg1 Si3 N2 75.19(13) . . . . ? Si2 Mg1 Si3 N2 -168.79(14) . . . . ? N3 Mg1 Si3 C8 -95.98(15) . . . . ? N2 Mg1 Si3 C8 -158.71(17) . . . . ? N1 Mg1 Si3 C8 60.04(13) . . . . ? Si6 Mg1 Si3 C8 -123.72(16) . . . . ? Si1 Mg1 Si3 C8 88.38(11) . . . . ? Si4 Mg1 Si3 C8 -159.91(11) . . . . ? Si5 Mg1 Si3 C8 -83.52(11) . . . . ? Si2 Mg1 Si3 C8 32.50(11) . . . . ? N3 Mg1 Si3 C7 161.77(16) . . . . ? N2 Mg1 Si3 C7 99.04(18) . . . . ? N1 Mg1 Si3 C7 -42.21(14) . . . . ? Si6 Mg1 Si3 C7 134.04(15) . . . . ? Si1 Mg1 Si3 C7 -13.87(12) . . . . ? Si4 Mg1 Si3 C7 97.84(12) . . . . ? Si5 Mg1 Si3 C7 174.23(12) . . . . ? Si2 Mg1 Si3 C7 -69.75(12) . . . . ? N3 Mg1 Si3 C9 6.8(2) . . . . ? N2 Mg1 Si3 C9 -55.9(2) . . . . ? N1 Mg1 Si3 C9 162.81(18) . . . . ? Si6 Mg1 Si3 C9 -20.9(2) . . . . ? Si1 Mg1 Si3 C9 -168.85(16) . . . . ? Si4 Mg1 Si3 C9 -57.14(17) . . . . ? Si5 Mg1 Si3 C9 19.25(17) . . . . ? Si2 Mg1 Si3 C9 135.28(17) . . . . ? N3 Mg1 Si4 N2 -138.94(15) . . . . ? N1 Mg1 Si4 N2 67.56(17) . . . . ? Si6 Mg1 Si4 N2 -166.32(14) . . . . ? Si1 Mg1 Si4 N2 82.65(13) . . . . ? Si3 Mg1 Si4 N2 1.21(13) . . . . ? Si5 Mg1 Si4 N2 -112.77(13) . . . . ? Si2 Mg1 Si4 N2 32.65(15) . . . . ? N3 Mg1 Si4 C12 48.30(11) . . . . ? N2 Mg1 Si4 C12 -172.76(16) . . . . ? N1 Mg1 Si4 C12 -105.20(15) . . . . ? Si6 Mg1 Si4 C12 20.91(9) . . . . ? Si1 Mg1 Si4 C12 -90.11(9) . . . . ? Si3 Mg1 Si4 C12 -171.55(9) . . . . ? Si5 Mg1 Si4 C12 74.47(9) . . . . ? Si2 Mg1 Si4 C12 -140.12(13) . . . . ? N3 Mg1 Si4 C11 149.99(17) . . . . ? N2 Mg1 Si4 C11 -71.1(2) . . . . ? N1 Mg1 Si4 C11 -3.5(2) . . . . ? Si6 Mg1 Si4 C11 122.61(15) . . . . ? Si1 Mg1 Si4 C11 11.58(16) . . . . ? Si3 Mg1 Si4 C11 -69.86(15) . . . . ? Si5 Mg1 Si4 C11 176.16(15) . . . . ? Si2 Mg1 Si4 C11 -38.42(19) . . . . ? N3 Mg1 Si4 C10 -52.65(16) . . . . ? N2 Mg1 Si4 C10 86.29(19) . . . . ? N1 Mg1 Si4 C10 153.85(18) . . . . ? Si6 Mg1 Si4 C10 -80.04(14) . . . . ? Si1 Mg1 Si4 C10 168.93(14) . . . . ? Si3 Mg1 Si4 C10 87.49(14) . . . . ? Si5 Mg1 Si4 C10 -26.48(14) . . . . ? Si2 Mg1 Si4 C10 118.93(16) . . . . ? N2 Mg1 Si5 N3 -133.38(18) . . . . ? N1 Mg1 Si5 N3 72.06(19) . . . . ? Si6 Mg1 Si5 N3 3.55(15) . . . . ? Si1 Mg1 Si5 N3 37.99(18) . . . . ? Si4 Mg1 Si5 N3 -107.63(16) . . . . ? Si3 Mg1 Si5 N3 -160.58(16) . . . . ? Si2 Mg1 Si5 N3 86.21(15) . . . . ? N3 Mg1 Si5 C14 -71.6(2) . . . . ? N2 Mg1 Si5 C14 154.99(16) . . . . ? N1 Mg1 Si5 C14 0.43(19) . . . . ? Si6 Mg1 Si5 C14 -68.08(15) . . . . ? Si1 Mg1 Si5 C14 -33.64(19) . . . . ? Si4 Mg1 Si5 C14 -179.26(15) . . . . ? Si3 Mg1 Si5 C14 127.79(15) . . . . ? Si2 Mg1 Si5 C14 14.58(15) . . . . ? N3 Mg1 Si5 C13 -173.91(19) . . . . ? N2 Mg1 Si5 C13 52.71(13) . . . . ? N1 Mg1 Si5 C13 -101.85(15) . . . . ? Si6 Mg1 Si5 C13 -170.36(11) . . . . ? Si1 Mg1 Si5 C13 -135.91(14) . . . . ? Si4 Mg1 Si5 C13 78.46(11) . . . . ? Si3 Mg1 Si5 C13 25.51(11) . . . . ? Si2 Mg1 Si5 C13 -87.69(11) . . . . ? N3 Mg1 Si5 C15 84.4(2) . . . . ? N2 Mg1 Si5 C15 -49.02(15) . . . . ? N1 Mg1 Si5 C15 156.43(16) . . . . ? Si6 Mg1 Si5 C15 87.92(13) . . . . ? Si1 Mg1 Si5 C15 122.36(15) . . . . ? Si4 Mg1 Si5 C15 -23.27(13) . . . . ? Si3 Mg1 Si5 C15 -76.21(13) . . . . ? Si2 Mg1 Si5 C15 170.58(13) . . . . ? N2 Mg1 Si6 N3 65.95(17) . . . . ? N1 Mg1 Si6 N3 -139.60(17) . . . . ? Si1 Mg1 Si6 N3 -168.67(15) . . . . ? Si4 Mg1 Si6 N3 74.73(15) . . . . ? Si3 Mg1 Si6 N3 44.13(18) . . . . ? Si5 Mg1 Si6 N3 -3.45(14) . . . . ? Si2 Mg1 Si6 N3 -112.76(15) . . . . ? N3 Mg1 Si6 C18 103.87(18) . . . . ? N2 Mg1 Si6 C18 169.82(14) . . . . ? N1 Mg1 Si6 C18 -35.73(13) . . . . ? Si1 Mg1 Si6 C18 -64.79(11) . . . . ? Si4 Mg1 Si6 C18 178.60(11) . . . . ? Si3 Mg1 Si6 C18 148.00(15) . . . . ? Si5 Mg1 Si6 C18 100.43(11) . . . . ? Si2 Mg1 Si6 C18 -8.89(11) . . . . ? N3 Mg1 Si6 C17 -151.91(19) . . . . ? N2 Mg1 Si6 C17 -85.96(16) . . . . ? N1 Mg1 Si6 C17 68.48(14) . . . . ? Si1 Mg1 Si6 C17 39.42(13) . . . . ? Si4 Mg1 Si6 C17 -77.18(13) . . . . ? Si3 Mg1 Si6 C17 -107.78(17) . . . . ? Si5 Mg1 Si6 C17 -155.36(13) . . . . ? Si2 Mg1 Si6 C17 95.33(13) . . . . ? N3 Mg1 Si6 C16 -48.8(2) . . . . ? N2 Mg1 Si6 C16 17.1(2) . . . . ? N1 Mg1 Si6 C16 171.57(18) . . . . ? Si1 Mg1 Si6 C16 142.51(17) . . . . ? Si4 Mg1 Si6 C16 25.91(18) . . . . ? Si3 Mg1 Si6 C16 -4.7(2) . . . . ? Si5 Mg1 Si6 C16 -52.27(17) . . . . ? Si2 Mg1 Si6 C16 -161.58(17) . . . . ? N11 Mg2 Si7 N9 -64.87(17) . . . . ? N10 Mg2 Si7 N9 140.46(15) . . . . ? Si12 Mg2 Si7 N9 -37.95(17) . . . . ? Si9 Mg2 Si7 N9 112.08(14) . . . . ? Si8 Mg2 Si7 N9 1.85(13) . . . . ? Si11 Mg2 Si7 N9 -76.69(14) . . . . ? Si10 Mg2 Si7 N9 168.25(14) . . . . ? N11 Mg2 Si7 C39 88.21(16) . . . . ? N9 Mg2 Si7 C39 153.08(18) . . . . ? N10 Mg2 Si7 C39 -66.45(13) . . . . ? Si12 Mg2 Si7 C39 115.13(16) . . . . ? Si9 Mg2 Si7 C39 -94.83(12) . . . . ? Si8 Mg2 Si7 C39 154.93(12) . . . . ? Si11 Mg2 Si7 C39 76.39(12) . . . . ? Si10 Mg2 Si7 C39 -38.67(12) . . . . ? N11 Mg2 Si7 C41 -14.5(2) . . . . ? N9 Mg2 Si7 C41 50.4(2) . . . . ? N10 Mg2 Si7 C41 -169.13(19) . . . . ? Si12 Mg2 Si7 C41 12.5(2) . . . . ? Si9 Mg2 Si7 C41 162.49(18) . . . . ? Si8 Mg2 Si7 C41 52.26(18) . . . . ? Si11 Mg2 Si7 C41 -26.28(19) . . . . ? Si10 Mg2 Si7 C41 -141.34(18) . . . . ? N11 Mg2 Si7 C40 -168.58(16) . . . . ? N9 Mg2 Si7 C40 -103.71(18) . . . . ? N10 Mg2 Si7 C40 36.76(14) . . . . ? Si12 Mg2 Si7 C40 -141.66(16) . . . . ? Si9 Mg2 Si7 C40 8.37(13) . . . . ? Si8 Mg2 Si7 C40 -101.86(12) . . . . ? Si11 Mg2 Si7 C40 179.60(12) . . . . ? Si10 Mg2 Si7 C40 64.54(13) . . . . ? N11 Mg2 Si8 N9 137.30(15) . . . . ? N10 Mg2 Si8 N9 -70.15(17) . . . . ? Si12 Mg2 Si8 N9 165.38(14) . . . . ? Si9 Mg2 Si8 N9 -87.23(14) . . . . ? Si7 Mg2 Si8 N9 -1.84(13) . . . . ? Si11 Mg2 Si8 N9 111.34(13) . . . . ? Si10 Mg2 Si8 N9 -33.55(15) . . . . ? N11 Mg2 Si8 C44 -46.87(12) . . . . ? N9 Mg2 Si8 C44 175.83(16) . . . . ? N10 Mg2 Si8 C44 105.68(15) . . . . ? Si12 Mg2 Si8 C44 -18.80(10) . . . . ? Si9 Mg2 Si8 C44 88.59(10) . . . . ? Si7 Mg2 Si8 C44 173.98(10) . . . . ? Si11 Mg2 Si8 C44 -72.84(10) . . . . ? Si10 Mg2 Si8 C44 142.27(12) . . . . ? N11 Mg2 Si8 C42 -148.17(16) . . . . ? N9 Mg2 Si8 C42 74.52(19) . . . . ? N10 Mg2 Si8 C42 4.4(2) . . . . ? Si12 Mg2 Si8 C42 -120.10(14) . . . . ? Si9 Mg2 Si8 C42 -12.71(15) . . . . ? Si7 Mg2 Si8 C42 72.68(14) . . . . ? Si11 Mg2 Si8 C42 -174.14(14) . . . . ? Si10 Mg2 Si8 C42 40.97(18) . . . . ? N11 Mg2 Si8 C43 53.03(16) . . . . ? N9 Mg2 Si8 C43 -84.27(19) . . . . ? N10 Mg2 Si8 C43 -154.42(18) . . . . ? Si12 Mg2 Si8 C43 81.10(15) . . . . ? Si9 Mg2 Si8 C43 -171.51(14) . . . . ? Si7 Mg2 Si8 C43 -86.11(14) . . . . ? Si11 Mg2 Si8 C43 27.06(15) . . . . ? Si10 Mg2 Si8 C43 -117.83(16) . . . . ? N11 Mg2 Si9 N10 -84.32(17) . . . . ? N9 Mg2 Si9 N10 125.08(17) . . . . ? Si12 Mg2 Si9 N10 -91.14(15) . . . . ? Si7 Mg2 Si9 N10 98.32(15) . . . . ? Si8 Mg2 Si9 N10 154.21(15) . . . . ? Si11 Mg2 Si9 N10 -65.13(17) . . . . ? Si10 Mg2 Si9 N10 -0.41(15) . . . . ? N11 Mg2 Si9 C45 -152.59(16) . . . . ? N9 Mg2 Si9 C45 56.80(17) . . . . ? N10 Mg2 Si9 C45 -68.3(2) . . . . ? Si12 Mg2 Si9 C45 -159.42(14) . . . . ? Si7 Mg2 Si9 C45 30.05(15) . . . . ? Si8 Mg2 Si9 C45 85.93(15) . . . . ? Si11 Mg2 Si9 C45 -133.41(15) . . . . ? Si10 Mg2 Si9 C45 -68.68(15) . . . . ? N11 Mg2 Si9 C47 107.40(14) . . . . ? N9 Mg2 Si9 C47 -43.21(14) . . . . ? N10 Mg2 Si9 C47 -168.29(19) . . . . ? Si12 Mg2 Si9 C47 100.57(11) . . . . ? Si7 Mg2 Si9 C47 -69.96(11) . . . . ? Si8 Mg2 Si9 C47 -14.08(11) . . . . ? Si11 Mg2 Si9 C47 126.58(13) . . . . ? Si10 Mg2 Si9 C47 -168.69(11) . . . . ? N11 Mg2 Si9 C46 5.21(16) . . . . ? N9 Mg2 Si9 C46 -145.39(15) . . . . ? N10 Mg2 Si9 C46 89.53(19) . . . . ? Si12 Mg2 Si9 C46 -1.61(13) . . . . ? Si7 Mg2 Si9 C46 -172.15(12) . . . . ? Si8 Mg2 Si9 C46 -116.26(13) . . . . ? Si11 Mg2 Si9 C46 24.40(16) . . . . ? Si10 Mg2 Si9 C46 89.12(13) . . . . ? N11 Mg2 Si10 N10 123.90(17) . . . . ? N9 Mg2 Si10 N10 -84.67(17) . . . . ? Si12 Mg2 Si10 N10 96.69(16) . . . . ? Si9 Mg2 Si10 N10 0.42(15) . . . . ? Si7 Mg2 Si10 N10 -91.62(16) . . . . ? Si8 Mg2 Si10 N10 -65.43(17) . . . . ? Si11 Mg2 Si10 N10 151.85(16) . . . . ? N11 Mg2 Si10 C48 -48.10(13) . . . . ? N9 Mg2 Si10 C48 103.33(14) . . . . ? N10 Mg2 Si10 C48 -172.00(19) . . . . ? Si12 Mg2 Si10 C48 -75.32(11) . . . . ? Si9 Mg2 Si10 C48 -171.59(11) . . . . ? Si7 Mg2 Si10 C48 96.37(11) . . . . ? Si8 Mg2 Si10 C48 122.57(13) . . . . ? Si11 Mg2 Si10 C48 -20.16(11) . . . . ? N11 Mg2 Si10 C50 52.78(15) . . . . ? N9 Mg2 Si10 C50 -155.79(15) . . . . ? N10 Mg2 Si10 C50 -71.1(2) . . . . ? Si12 Mg2 Si10 C50 25.57(14) . . . . ? Si9 Mg2 Si10 C50 -70.70(14) . . . . ? Si7 Mg2 Si10 C50 -162.74(13) . . . . ? Si8 Mg2 Si10 C50 -136.54(15) . . . . ? Si11 Mg2 Si10 C50 80.73(14) . . . . ? N11 Mg2 Si10 C49 -149.99(14) . . . . ? N9 Mg2 Si10 C49 1.44(15) . . . . ? N10 Mg2 Si10 C49 86.11(19) . . . . ? Si12 Mg2 Si10 C49 -177.20(11) . . . . ? Si9 Mg2 Si10 C49 86.53(12) . . . . ? Si7 Mg2 Si10 C49 -5.51(12) . . . . ? Si8 Mg2 Si10 C49 20.68(15) . . . . ? Si11 Mg2 Si10 C49 -122.04(12) . . . . ? N9 Mg2 Si11 N11 134.06(17) . . . . ? N10 Mg2 Si11 N11 -70.83(18) . . . . ? Si12 Mg2 Si11 N11 -4.14(15) . . . . ? Si9 Mg2 Si11 N11 -35.99(16) . . . . ? Si7 Mg2 Si11 N11 161.51(15) . . . . ? Si8 Mg2 Si11 N11 107.79(15) . . . . ? Si10 Mg2 Si11 N11 -87.59(15) . . . . ? N11 Mg2 Si11 C52 74.6(2) . . . . ? N9 Mg2 Si11 C52 -151.33(16) . . . . ? N10 Mg2 Si11 C52 3.78(18) . . . . ? Si12 Mg2 Si11 C52 70.47(14) . . . . ? Si9 Mg2 Si11 C52 38.62(17) . . . . ? Si7 Mg2 Si11 C52 -123.88(14) . . . . ? Si8 Mg2 Si11 C52 -177.60(14) . . . . ? Si10 Mg2 Si11 C52 -12.98(15) . . . . ? N11 Mg2 Si11 C53 -82.59(19) . . . . ? N9 Mg2 Si11 C53 51.46(15) . . . . ? N10 Mg2 Si11 C53 -153.42(16) . . . . ? Si12 Mg2 Si11 C53 -86.73(13) . . . . ? Si9 Mg2 Si11 C53 -118.58(15) . . . . ? Si7 Mg2 Si11 C53 78.91(13) . . . . ? Si8 Mg2 Si11 C53 25.20(13) . . . . ? Si10 Mg2 Si11 C53 -170.19(13) . . . . ? N11 Mg2 Si11 C51 175.39(19) . . . . ? N9 Mg2 Si11 C51 -50.56(14) . . . . ? N10 Mg2 Si11 C51 104.56(15) . . . . ? Si12 Mg2 Si11 C51 171.24(11) . . . . ? Si9 Mg2 Si11 C51 139.40(13) . . . . ? Si7 Mg2 Si11 C51 -23.11(11) . . . . ? Si8 Mg2 Si11 C51 -76.83(11) . . . . ? Si10 Mg2 Si11 C51 87.79(11) . . . . ? N9 Mg2 Si12 N11 -65.73(17) . . . . ? N10 Mg2 Si12 N11 140.03(16) . . . . ? Si9 Mg2 Si12 N11 168.40(14) . . . . ? Si7 Mg2 Si12 N11 -41.54(17) . . . . ? Si8 Mg2 Si12 N11 -75.44(14) . . . . ? Si11 Mg2 Si12 N11 3.92(14) . . . . ? Si10 Mg2 Si12 N11 112.76(14) . . . . ? N11 Mg2 Si12 C56 40.8(2) . . . . ? N9 Mg2 Si12 C56 -24.9(2) . . . . ? N10 Mg2 Si12 C56 -179.15(18) . . . . ? Si9 Mg2 Si12 C56 -150.78(17) . . . . ? Si7 Mg2 Si12 C56 -0.7(2) . . . . ? Si8 Mg2 Si12 C56 -34.62(18) . . . . ? Si11 Mg2 Si12 C56 44.73(17) . . . . ? Si10 Mg2 Si12 C56 153.57(17) . . . . ? N11 Mg2 Si12 C55 -109.15(18) . . . . ? N9 Mg2 Si12 C55 -174.87(14) . . . . ? N10 Mg2 Si12 C55 30.89(13) . . . . ? Si9 Mg2 Si12 C55 59.26(11) . . . . ? Si7 Mg2 Si12 C55 -150.68(15) . . . . ? Si8 Mg2 Si12 C55 175.42(11) . . . . ? Si11 Mg2 Si12 C55 -105.23(11) . . . . ? Si10 Mg2 Si12 C55 3.61(11) . . . . ? N11 Mg2 Si12 C54 145.59(18) . . . . ? N9 Mg2 Si12 C54 79.87(15) . . . . ? N10 Mg2 Si12 C54 -74.37(13) . . . . ? Si9 Mg2 Si12 C54 -46.00(11) . . . . ? Si7 Mg2 Si12 C54 104.06(16) . . . . ? Si8 Mg2 Si12 C54 70.16(11) . . . . ? Si11 Mg2 Si12 C54 149.51(11) . . . . ? Si10 Mg2 Si12 C54 -101.65(11) . . . . ? C4 Si2 N1 Si1 58.6(2) . . . . ? C6 Si2 N1 Si1 179.44(17) . . . . ? C5 Si2 N1 Si1 -61.8(2) . . . . ? Mg1 Si2 N1 Si1 179.6(3) . . . . ? C4 Si2 N1 Mg1 -120.99(17) . . . . ? C6 Si2 N1 Mg1 -0.2(2) . . . . ? C5 Si2 N1 Mg1 118.53(18) . . . . ? C1 Si1 N1 Si2 174.27(17) . . . . ? C3 Si1 N1 Si2 -66.8(2) . . . . ? C2 Si1 N1 Si2 55.8(2) . . . . ? Mg1 Si1 N1 Si2 -179.6(3) . . . . ? C1 Si1 N1 Mg1 -6.1(2) . . . . ? C3 Si1 N1 Mg1 112.89(17) . . . . ? C2 Si1 N1 Mg1 -124.56(16) . . . . ? N3 Mg1 N1 Si2 60.82(19) . . . . ? N2 Mg1 N1 Si2 -119.74(15) . . . . ? Si6 Mg1 N1 Si2 81.48(15) . . . . ? Si1 Mg1 N1 Si2 179.7(3) . . . . ? Si4 Mg1 N1 Si2 -149.81(10) . . . . ? Si3 Mg1 N1 Si2 -99.84(14) . . . . ? Si5 Mg1 N1 Si2 30.6(2) . . . . ? N3 Mg1 N1 Si1 -118.83(14) . . . . ? N2 Mg1 N1 Si1 60.60(19) . . . . ? Si6 Mg1 N1 Si1 -98.17(13) . . . . ? Si4 Mg1 N1 Si1 30.5(2) . . . . ? Si3 Mg1 N1 Si1 80.50(14) . . . . ? Si5 Mg1 N1 Si1 -149.01(10) . . . . ? Si2 Mg1 N1 Si1 -179.7(3) . . . . ? C12 Si4 N2 Si3 -170.03(13) . . . . ? C11 Si4 N2 Si3 -50.6(2) . . . . ? C10 Si4 N2 Si3 70.28(19) . . . . ? Mg1 Si4 N2 Si3 -177.8(2) . . . . ? C12 Si4 N2 Mg1 7.76(17) . . . . ? C11 Si4 N2 Mg1 127.19(16) . . . . ? C10 Si4 N2 Mg1 -111.93(16) . . . . ? C8 Si3 N2 Si4 -159.61(15) . . . . ? C7 Si3 N2 Si4 81.21(18) . . . . ? C9 Si3 N2 Si4 -40.41(19) . . . . ? Mg1 Si3 N2 Si4 177.8(2) . . . . ? C8 Si3 N2 Mg1 22.60(18) . . . . ? C7 Si3 N2 Mg1 -96.58(16) . . . . ? C9 Si3 N2 Mg1 141.80(14) . . . . ? N3 Mg1 N2 Si4 47.67(17) . . . . ? N1 Mg1 N2 Si4 -131.77(13) . . . . ? Si6 Mg1 N2 Si4 18.33(18) . . . . ? Si1 Mg1 N2 Si4 -106.16(11) . . . . ? Si3 Mg1 N2 Si4 -177.9(2) . . . . ? Si5 Mg1 N2 Si4 69.92(12) . . . . ? Si2 Mg1 N2 Si4 -163.38(8) . . . . ? N3 Mg1 N2 Si3 -134.46(13) . . . . ? N1 Mg1 N2 Si3 46.09(17) . . . . ? Si6 Mg1 N2 Si3 -163.81(8) . . . . ? Si1 Mg1 N2 Si3 71.70(12) . . . . ? Si4 Mg1 N2 Si3 177.9(2) . . . . ? Si5 Mg1 N2 Si3 -112.22(11) . . . . ? Si2 Mg1 N2 Si3 14.49(17) . . . . ? C18 Si6 N3 Si5 83.98(19) . . . . ? C17 Si6 N3 Si5 -156.09(18) . . . . ? C16 Si6 N3 Si5 -38.1(2) . . . . ? Mg1 Si6 N3 Si5 173.6(3) . . . . ? C18 Si6 N3 Mg1 -89.65(16) . . . . ? C17 Si6 N3 Mg1 30.3(2) . . . . ? C16 Si6 N3 Mg1 148.30(15) . . . . ? C14 Si5 N3 Si6 -47.6(2) . . . . ? C13 Si5 N3 Si6 -167.05(16) . . . . ? C15 Si5 N3 Si6 72.9(2) . . . . ? Mg1 Si5 N3 Si6 -173.5(3) . . . . ? C14 Si5 N3 Mg1 125.93(17) . . . . ? C13 Si5 N3 Mg1 6.4(2) . . . . ? C15 Si5 N3 Mg1 -113.57(17) . . . . ? N2 Mg1 N3 Si6 -131.88(14) . . . . ? N1 Mg1 N3 Si6 47.57(19) . . . . ? Si1 Mg1 N3 Si6 14.46(19) . . . . ? Si4 Mg1 N3 Si6 -111.65(13) . . . . ? Si3 Mg1 N3 Si6 -159.89(9) . . . . ? Si5 Mg1 N3 Si6 173.8(3) . . . . ? Si2 Mg1 N3 Si6 71.82(14) . . . . ? N2 Mg1 N3 Si5 54.32(19) . . . . ? N1 Mg1 N3 Si5 -126.23(15) . . . . ? Si6 Mg1 N3 Si5 -173.8(3) . . . . ? Si1 Mg1 N3 Si5 -159.34(10) . . . . ? Si4 Mg1 N3 Si5 74.55(14) . . . . ? Si3 Mg1 N3 Si5 26.3(2) . . . . ? Si2 Mg1 N3 Si5 -101.98(14) . . . . ? N6 Li1 N5 C19 103.7(3) . . . . ? N7 Li1 N5 C19 -128.6(3) . . . . ? N8 Li1 N5 C19 -23.6(4) . . . . ? N6 Li1 N5 C20 -136.6(2) . . . . ? N7 Li1 N5 C20 -8.8(4) . . . . ? N8 Li1 N5 C20 96.1(4) . . . . ? N6 Li1 N5 C21 -16.8(3) . . . . ? N7 Li1 N5 C21 110.9(3) . . . . ? N8 Li1 N5 C21 -144.2(3) . . . . ? N7 Li1 N6 C28 -11.7(4) . . . . ? N8 Li1 N6 C28 -118.2(3) . . . . ? N5 Li1 N6 C28 110.6(2) . . . . ? N7 Li1 N6 C27 106.7(3) . . . . ? N8 Li1 N6 C27 0.3(4) . . . . ? N5 Li1 N6 C27 -130.9(2) . . . . ? N7 Li1 N6 C26 -132.9(3) . . . . ? N8 Li1 N6 C26 120.7(3) . . . . ? N5 Li1 N6 C26 -10.5(3) . . . . ? N6 Li1 N7 C29 85.3(4) . . . . ? N8 Li1 N7 C29 -149.2(3) . . . . ? N5 Li1 N7 C29 -20.1(4) . . . . ? N6 Li1 N7 C30 -33.8(4) . . . . ? N8 Li1 N7 C30 91.7(2) . . . . ? N5 Li1 N7 C30 -139.1(3) . . . . ? N6 Li1 N7 C31 -151.6(3) . . . . ? N8 Li1 N7 C31 -26.1(2) . . . . ? N5 Li1 N7 C31 103.1(3) . . . . ? N6 Li1 N8 C37 5.6(4) . . . . ? N7 Li1 N8 C37 -122.4(2) . . . . ? N5 Li1 N8 C37 115.7(3) . . . . ? N6 Li1 N8 C38 -111.2(3) . . . . ? N7 Li1 N8 C38 120.8(2) . . . . ? N5 Li1 N8 C38 -1.1(4) . . . . ? N6 Li1 N8 C36 129.2(3) . . . . ? N7 Li1 N8 C36 1.2(2) . . . . ? N5 Li1 N8 C36 -120.7(3) . . . . ? C39 Si7 N9 Si8 154.54(16) . . . . ? C41 Si7 N9 Si8 37.0(2) . . . . ? C40 Si7 N9 Si8 -85.86(19) . . . . ? Mg2 Si7 N9 Si8 -176.6(2) . . . . ? C39 Si7 N9 Mg2 -28.86(19) . . . . ? C41 Si7 N9 Mg2 -146.40(15) . . . . ? C40 Si7 N9 Mg2 90.74(17) . . . . ? C44 Si8 N9 Si7 172.17(14) . . . . ? C42 Si8 N9 Si7 53.1(2) . . . . ? C43 Si8 N9 Si7 -68.9(2) . . . . ? Mg2 Si8 N9 Si7 176.6(2) . . . . ? C44 Si8 N9 Mg2 -4.44(17) . . . . ? C42 Si8 N9 Mg2 -123.51(16) . . . . ? C43 Si8 N9 Mg2 114.45(16) . . . . ? N11 Mg2 N9 Si7 133.13(13) . . . . ? N10 Mg2 N9 Si7 -47.14(18) . . . . ? Si12 Mg2 N9 Si7 163.24(8) . . . . ? Si9 Mg2 N9 Si7 -74.06(13) . . . . ? Si8 Mg2 N9 Si7 -176.7(2) . . . . ? Si11 Mg2 N9 Si7 111.16(12) . . . . ? Si10 Mg2 N9 Si7 -14.81(17) . . . . ? N11 Mg2 N9 Si8 -50.14(17) . . . . ? N10 Mg2 N9 Si8 129.59(13) . . . . ? Si12 Mg2 N9 Si8 -20.02(19) . . . . ? Si9 Mg2 N9 Si8 102.67(12) . . . . ? Si7 Mg2 N9 Si8 176.7(2) . . . . ? Si11 Mg2 N9 Si8 -72.10(12) . . . . ? Si10 Mg2 N9 Si8 161.92(8) . . . . ? C48 Si10 N10 Si9 -170.85(16) . . . . ? C50 Si10 N10 Si9 -50.5(2) . . . . ? C49 Si10 N10 Si9 69.4(2) . . . . ? Mg2 Si10 N10 Si9 -179.2(3) . . . . ? C48 Si10 N10 Mg2 8.4(2) . . . . ? C50 Si10 N10 Mg2 128.72(15) . . . . ? C49 Si10 N10 Mg2 -111.33(16) . . . . ? C45 Si9 N10 Si10 -49.5(2) . . . . ? C47 Si9 N10 Si10 -168.50(16) . . . . ? C46 Si9 N10 Si10 70.8(2) . . . . ? Mg2 Si9 N10 Si10 179.2(3) . . . . ? C45 Si9 N10 Mg2 131.23(15) . . . . ? C47 Si9 N10 Mg2 12.3(2) . . . . ? C46 Si9 N10 Mg2 -108.45(17) . . . . ? N11 Mg2 N10 Si10 -65.92(18) . . . . ? N9 Mg2 N10 Si10 114.35(15) . . . . ? Si12 Mg2 N10 Si10 -86.43(14) . . . . ? Si9 Mg2 N10 Si10 -179.3(3) . . . . ? Si7 Mg2 N10 Si10 94.09(14) . . . . ? Si8 Mg2 N10 Si10 145.22(10) . . . . ? Si11 Mg2 N10 Si10 -36.8(2) . . . . ? N11 Mg2 N10 Si9 113.35(15) . . . . ? N9 Mg2 N10 Si9 -66.39(18) . . . . ? Si12 Mg2 N10 Si9 92.83(13) . . . . ? Si7 Mg2 N10 Si9 -86.64(14) . . . . ? Si8 Mg2 N10 Si9 -35.5(2) . . . . ? Si11 Mg2 N10 Si9 142.51(10) . . . . ? Si10 Mg2 N10 Si9 179.3(3) . . . . ? C52 Si11 N11 Si12 48.6(2) . . . . ? C53 Si11 N11 Si12 -72.8(2) . . . . ? C51 Si11 N11 Si12 167.60(16) . . . . ? Mg2 Si11 N11 Si12 172.5(3) . . . . ? C52 Si11 N11 Mg2 -123.88(17) . . . . ? C53 Si11 N11 Mg2 114.73(17) . . . . ? C51 Si11 N11 Mg2 -4.9(2) . . . . ? C56 Si12 N11 Si11 32.6(2) . . . . ? C55 Si12 N11 Si11 -89.60(18) . . . . ? C54 Si12 N11 Si11 149.86(17) . . . . ? Mg2 Si12 N11 Si11 -172.7(3) . . . . ? C56 Si12 N11 Mg2 -154.67(14) . . . . ? C55 Si12 N11 Mg2 83.14(17) . . . . ? C54 Si12 N11 Mg2 -37.40(18) . . . . ? N9 Mg2 N11 Si11 -53.95(19) . . . . ? N10 Mg2 N11 Si11 126.31(14) . . . . ? Si12 Mg2 N11 Si11 172.9(2) . . . . ? Si9 Mg2 N11 Si11 158.63(10) . . . . ? Si7 Mg2 N11 Si11 -25.1(2) . . . . ? Si8 Mg2 N11 Si11 -75.20(14) . . . . ? Si10 Mg2 N11 Si11 100.67(13) . . . . ? N9 Mg2 N11 Si12 133.19(13) . . . . ? N10 Mg2 N11 Si12 -46.55(18) . . . . ? Si9 Mg2 N11 Si12 -14.24(18) . . . . ? Si7 Mg2 N11 Si12 162.03(8) . . . . ? Si8 Mg2 N11 Si12 111.94(12) . . . . ? Si11 Mg2 N11 Si12 -172.9(2) . . . . ? Si10 Mg2 N11 Si12 -72.20(13) . . . . ? N15 Li2 N12 C57 -1.3(4) . . . . ? N13 Li2 N12 C57 -133.4(2) . . . . ? N14 Li2 N12 C57 105.2(4) . . . . ? N15 Li2 N12 C58 -118.7(3) . . . . ? N13 Li2 N12 C58 109.1(2) . . . . ? N14 Li2 N12 C58 -12.3(4) . . . . ? N15 Li2 N12 C59 122.1(3) . . . . ? N13 Li2 N12 C59 -10.1(2) . . . . ? N14 Li2 N12 C59 -131.5(3) . . . . ? N15 Li2 N13 C66 -14.4(4) . . . . ? N14 Li2 N13 C66 -122.2(3) . . . . ? N12 Li2 N13 C66 104.8(2) . . . . ? N15 Li2 N13 C65 102.2(3) . . . . ? N14 Li2 N13 C65 -5.6(4) . . . . ? N12 Li2 N13 C65 -138.6(2) . . . . ? N15 Li2 N13 C64 -134.0(3) . . . . ? N14 Li2 N13 C64 118.1(3) . . . . ? N12 Li2 N13 C64 -14.8(2) . . . . ? N15 Li2 N14 C68 112.6(2) . . . . ? N13 Li2 N14 C68 -114.0(3) . . . . ? N12 Li2 N14 C68 -7.9(4) . . . . ? N15 Li2 N14 C69 -6.9(3) . . . . ? N13 Li2 N14 C69 126.5(3) . . . . ? N12 Li2 N14 C69 -127.4(3) . . . . ? N15 Li2 N14 C67 -129.9(2) . . . . ? N13 Li2 N14 C67 3.5(4) . . . . ? N12 Li2 N14 C67 109.6(4) . . . . ? N13 Li2 N15 C76 -21.6(4) . . . . ? N14 Li2 N15 C76 100.9(2) . . . . ? N12 Li2 N15 C76 -125.9(3) . . . . ? N13 Li2 N15 C75 96.3(4) . . . . ? N14 Li2 N15 C75 -141.2(2) . . . . ? N12 Li2 N15 C75 -8.0(4) . . . . ? N13 Li2 N15 C74 -141.0(3) . . . . ? N14 Li2 N15 C74 -18.5(2) . . . . ? N12 Li2 N15 C74 114.7(3) . . . . ? C19 N5 C21 C26 -76.7(3) . . . . ? C20 N5 C21 C26 163.2(2) . . . . ? Li1 N5 C21 C26 41.2(3) . . . . ? C19 N5 C21 C22 48.9(3) . . . . ? C20 N5 C21 C22 -71.2(3) . . . . ? Li1 N5 C21 C22 166.8(2) . . . . ? N5 C21 C22 C23 -179.4(3) . . . . ? C26 C21 C22 C23 -54.2(4) . . . . ? C21 C22 C23 C24 60.0(4) . . . . ? C22 C23 C24 C25 -60.8(4) . . . . ? C23 C24 C25 C26 57.9(4) . . . . ? C28 N6 C26 C25 46.4(3) . . . . ? C27 N6 C26 C25 -74.9(3) . . . . ? Li1 N6 C26 C25 163.2(3) . . . . ? C28 N6 C26 C21 -80.6(3) . . . . ? C27 N6 C26 C21 158.1(3) . . . . ? Li1 N6 C26 C21 36.2(3) . . . . ? C24 C25 C26 N6 -179.6(2) . . . . ? C24 C25 C26 C21 -53.0(4) . . . . ? N5 C21 C26 N6 -54.1(3) . . . . ? C22 C21 C26 N6 178.7(2) . . . . ? N5 C21 C26 C25 177.5(2) . . . . ? C22 C21 C26 C25 50.3(3) . . . . ? C29 N7 C31 C36 173.4(3) . . . . ? C30 N7 C31 C36 -65.6(3) . . . . ? Li1 N7 C31 C36 47.3(3) . . . . ? C29 N7 C31 C32 -60.7(3) . . . . ? C30 N7 C31 C32 60.2(3) . . . . ? Li1 N7 C31 C32 173.1(2) . . . . ? N7 C31 C32 C33 179.6(3) . . . . ? C36 C31 C32 C33 -54.3(3) . . . . ? C31 C32 C33 C34 56.9(4) . . . . ? C32 C33 C34 C35 -57.7(4) . . . . ? C33 C34 C35 C36 58.0(4) . . . . ? C37 N8 C36 C35 -81.4(3) . . . . ? C38 N8 C36 C35 37.6(3) . . . . ? Li1 N8 C36 C35 151.1(2) . . . . ? C37 N8 C36 C31 151.7(3) . . . . ? C38 N8 C36 C31 -89.4(3) . . . . ? Li1 N8 C36 C31 24.2(3) . . . . ? C34 C35 C36 N8 176.6(3) . . . . ? C34 C35 C36 C31 -56.4(3) . . . . ? N7 C31 C36 N8 -49.4(3) . . . . ? C32 C31 C36 N8 -177.8(2) . . . . ? N7 C31 C36 C35 -178.4(2) . . . . ? C32 C31 C36 C35 53.2(3) . . . . ? C57 N12 C59 C64 159.9(3) . . . . ? C58 N12 C59 C64 -79.0(3) . . . . ? Li2 N12 C59 C64 33.7(3) . . . . ? C57 N12 C59 C60 -72.9(3) . . . . ? C58 N12 C59 C60 48.2(3) . . . . ? Li2 N12 C59 C60 160.9(2) . . . . ? N12 C59 C60 C61 177.5(3) . . . . ? C64 C59 C60 C61 -54.7(3) . . . . ? C59 C60 C61 C62 57.7(4) . . . . ? C60 C61 C62 C63 -59.0(4) . . . . ? C61 C62 C63 C64 57.9(4) . . . . ? C66 N13 C64 C59 -75.9(3) . . . . ? C65 N13 C64 C59 163.4(2) . . . . ? Li2 N13 C64 C59 38.0(3) . . . . ? C66 N13 C64 C63 51.4(3) . . . . ? C65 N13 C64 C63 -69.3(3) . . . . ? Li2 N13 C64 C63 165.3(2) . . . . ? N12 C59 C64 N13 -50.0(3) . . . . ? C60 C59 C64 N13 -178.5(2) . . . . ? N12 C59 C64 C63 -179.0(2) . . . . ? C60 C59 C64 C63 52.6(3) . . . . ? C62 C63 C64 N13 177.4(3) . . . . ? C62 C63 C64 C59 -54.8(3) . . . . ? C68 N14 C69 C74 -81.5(3) . . . . ? C67 N14 C69 C74 157.6(2) . . . . ? Li2 N14 C69 C74 31.6(3) . . . . ? C68 N14 C69 C70 44.8(4) . . . . ? C67 N14 C69 C70 -76.1(3) . . . . ? Li2 N14 C69 C70 157.8(3) . . . . ? N14 C69 C70 C71 177.3(3) . . . . ? C74 C69 C70 C71 -55.6(4) . . . . ? C69 C70 C71 C72 58.3(4) . . . . ? C70 C71 C72 C73 -59.0(4) . . . . ? C71 C72 C73 C74 59.3(4) . . . . ? C76 N15 C74 C69 -71.7(3) . . . . ? C75 N15 C74 C69 167.8(3) . . . . ? Li2 N15 C74 C69 41.2(3) . . . . ? C76 N15 C74 C73 53.6(4) . . . . ? C75 N15 C74 C73 -66.9(3) . . . . ? Li2 N15 C74 C73 166.5(3) . . . . ? N14 C69 C74 N15 -50.8(3) . . . . ? C70 C69 C74 N15 -179.2(2) . . . . ? N14 C69 C74 C73 -177.9(2) . . . . ? C70 C69 C74 C73 53.6(3) . . . . ? C72 C73 C74 N15 177.9(3) . . . . ? C72 C73 C74 C69 -56.3(4) . . . . ? C83 C78 C79 C80 1.4(5) . . . . ? C77 C78 C79 C80 -177.5(3) . . . . ? C78 C79 C80 C81 -2.0(5) . . . . ? C79 C80 C81 C82 1.6(5) . . . . ? C80 C81 C82 C83 -0.6(6) . . . . ? C81 C82 C83 C78 -0.2(5) . . . . ? C79 C78 C83 C82 -0.2(5) . . . . ? C77 C78 C83 C82 178.6(3) . . . . ? C90 C85 C86 C87 -0.3(4) . . . . ? C84 C85 C86 C87 -179.3(3) . . . . ? C85 C86 C87 C88 0.4(5) . . . . ? C86 C87 C88 C89 -1.0(5) . . . . ? C87 C88 C89 C90 1.6(5) . . . . ? C88 C89 C90 C85 -1.6(5) . . . . ? C86 C85 C90 C89 0.9(5) . . . . ? C84 C85 C90 C89 179.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.433 _refine_diff_density_min -0.272 _refine_diff_density_rms 0.043 #===END #----------------------------------------------------- #----------COMPOUND 2--------------------------------- #----------------------------------------------------- data_shelxl _database_code_depnum_ccdc_archive 'CCDC 808245' #TrackingRef '- 7forpaper.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58.50 H118 Mg N7 Na Si6' _chemical_formula_weight 1135.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 17.5291(5) _cell_length_b 23.5696(6) _cell_length_c 33.9026(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14007.0(7) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 10034 _cell_measurement_theta_min 2.5467 _cell_measurement_theta_max 29.0698 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.077 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5000 _exptl_absorpt_coefficient_mu 0.173 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.98599 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) (compiled Feb 27 2009,15:38:38) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48737 _diffrn_reflns_av_R_equivalents 0.0735 _diffrn_reflns_av_sigmaI/netI 0.2259 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 26.00 _reflns_number_total 25549 _reflns_number_gt 12053 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _chemical_absolute_configuration ad _refine_ls_abs_structure_Flack 0.10(7) _refine_ls_number_reflns 25549 _refine_ls_number_parameters 1357 _refine_ls_number_restraints 100 _refine_ls_R_factor_all 0.1425 _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.0868 _refine_ls_wR_factor_gt 0.0744 _refine_ls_goodness_of_fit_ref 0.801 _refine_ls_restrained_S_all 0.803 _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 Na1 Na 0.76066(9) 0.55833(6) 0.11924(4) 0.0283(4) Uani 1 1 d . . . Na2 Na 0.83619(10) 0.00958(7) 0.10071(6) 0.0518(6) Uani 1 1 d . . . Mg1 Mg 0.24957(8) 0.75999(5) 0.14501(4) 0.0219(3) Uani 1 1 d . . . Mg2 Mg 0.23292(7) 0.26247(5) 0.12552(4) 0.0226(4) Uani 1 1 d . . . Si1 Si 0.20352(8) 0.62818(5) 0.13786(4) 0.0341(4) Uani 1 1 d . . . Si2 Si 0.10768(7) 0.71361(5) 0.09536(4) 0.0275(3) Uani 1 1 d . . . Si3 Si 0.39723(7) 0.73877(5) 0.09063(4) 0.0291(3) Uani 1 1 d . . . Si4 Si 0.42254(7) 0.77088(5) 0.17486(4) 0.0286(3) Uani 1 1 d . . . Si5 Si 0.22835(7) 0.89358(5) 0.15825(3) 0.0233(3) Uani 1 1 d . . . Si6 Si 0.13505(8) 0.81664(5) 0.20850(4) 0.0313(4) Uani 1 1 d . . . Si7 Si 0.35810(8) 0.20584(6) 0.07007(4) 0.0445(4) Uani 1 1 d . . . Si8 Si 0.24347(9) 0.12865(5) 0.10697(4) 0.0478(4) Uani 1 1 d . . . Si9 Si 0.07611(7) 0.27092(6) 0.07632(4) 0.0365(4) Uani 1 1 d . . . Si10 Si 0.06974(7) 0.29054(5) 0.16258(4) 0.0295(3) Uani 1 1 d . . . Si11 Si 0.34545(7) 0.29391(6) 0.19649(4) 0.0339(4) Uani 1 1 d . . . Si12 Si 0.29505(9) 0.38720(6) 0.14302(4) 0.0484(4) Uani 1 1 d . . . N1 N 0.18167(18) 0.69612(12) 0.12459(9) 0.0231(9) Uani 1 1 d . . . N2 N 0.36359(17) 0.75688(13) 0.13611(9) 0.0239(9) Uani 1 1 d . . . N3 N 0.20011(18) 0.82769(12) 0.17206(9) 0.0202(8) Uani 1 1 d . . . N4 N 0.28107(19) 0.19467(13) 0.09841(9) 0.0310(10) Uani 1 1 d . . . N5 N 0.11933(17) 0.27441(13) 0.12111(9) 0.0251(9) Uani 1 1 d . . . N6 N 0.29550(18) 0.31855(12) 0.15698(9) 0.0260(9) Uani 1 1 d . . . N7 N 0.7588(2) 0.62069(13) 0.06047(9) 0.0232(9) Uani 1 1 d . . . N8 N 0.8247(2) 0.50455(14) 0.06666(10) 0.0276(9) Uani 1 1 d . . . N9 N 0.7816(2) 0.60702(14) 0.18209(9) 0.0297(9) Uani 1 1 d . . . N10 N 0.6792(2) 0.50722(13) 0.16602(10) 0.0273(9) Uani 1 1 d . . . N11 N 0.7924(2) -0.08838(15) 0.08483(12) 0.0387(11) Uani 1 1 d . . . N12 N 0.9335(2) -0.03381(16) 0.05631(12) 0.0404(11) Uani 1 1 d . . . N13 N 0.7428(2) 0.08465(16) 0.11502(11) 0.0406(10) Uani 1 1 d . . . N14 N 0.8678(2) 0.04563(16) 0.16763(11) 0.0414(11) Uani 1 1 d . . . C1 C 0.2806(2) 0.62675(16) 0.17637(12) 0.0368(13) Uani 1 1 d . . . H1A H 0.3268 0.6446 0.1658 0.055 Uiso 1 1 calc R . . H1B H 0.2918 0.5873 0.1836 0.055 Uiso 1 1 calc R . . H1C H 0.2635 0.6475 0.1998 0.055 Uiso 1 1 calc R . . C2 C 0.2384(3) 0.58316(17) 0.09559(13) 0.0594(17) Uani 1 1 d . . . H2A H 0.1946 0.5679 0.0811 0.089 Uiso 1 1 calc R . . H2B H 0.2692 0.5518 0.1059 0.089 Uiso 1 1 calc R . . H2C H 0.2695 0.6064 0.0778 0.089 Uiso 1 1 calc R . . C3 C 0.1212(3) 0.58932(17) 0.16022(14) 0.0625(17) Uani 1 1 d . . . H3A H 0.1060 0.6081 0.1848 0.094 Uiso 1 1 calc R . . H3B H 0.1363 0.5501 0.1659 0.094 Uiso 1 1 calc R . . H3C H 0.0782 0.5894 0.1417 0.094 Uiso 1 1 calc R . . C4 C 0.1041(3) 0.67542(16) 0.04670(12) 0.0387(13) Uani 1 1 d . . . H4A H 0.1535 0.6791 0.0334 0.058 Uiso 1 1 calc R . . H4B H 0.0641 0.6921 0.0302 0.058 Uiso 1 1 calc R . . H4C H 0.0929 0.6352 0.0512 0.058 Uiso 1 1 calc R . . C5 C 0.0103(2) 0.70058(18) 0.11794(13) 0.0479(14) Uani 1 1 d . . . H5A H 0.0005 0.6597 0.1192 0.072 Uiso 1 1 calc R . . H5B H -0.0289 0.7188 0.1017 0.072 Uiso 1 1 calc R . . H5C H 0.0089 0.7165 0.1446 0.072 Uiso 1 1 calc R . . C6 C 0.1092(2) 0.79127(15) 0.08385(11) 0.0262(11) Uani 1 1 d . . . H6A H 0.1039 0.8130 0.1083 0.039 Uiso 1 1 calc R . . H6B H 0.0669 0.8004 0.0661 0.039 Uiso 1 1 calc R . . H6C H 0.1576 0.8010 0.0711 0.039 Uiso 1 1 calc R . . C7 C 0.3200(2) 0.74495(17) 0.05204(11) 0.0352(13) Uani 1 1 d . . . H7A H 0.2779 0.7193 0.0586 0.053 Uiso 1 1 calc R . . H7B H 0.3409 0.7347 0.0262 0.053 Uiso 1 1 calc R . . H7C H 0.3011 0.7841 0.0513 0.053 Uiso 1 1 calc R . . C8 C 0.4352(3) 0.66407(17) 0.08781(13) 0.0449(14) Uani 1 1 d . . . H8A H 0.4843 0.6619 0.1016 0.067 Uiso 1 1 calc R . . H8B H 0.4423 0.6534 0.0601 0.067 Uiso 1 1 calc R . . H8C H 0.3989 0.6380 0.1002 0.067 Uiso 1 1 calc R . . C9 C 0.4770(3) 0.78484(18) 0.07185(12) 0.0490(14) Uani 1 1 d . . . H9A H 0.4606 0.8246 0.0719 0.074 Uiso 1 1 calc R . . H9B H 0.4902 0.7734 0.0449 0.074 Uiso 1 1 calc R . . H9C H 0.5216 0.7805 0.0890 0.074 Uiso 1 1 calc R . . C10 C 0.5012(2) 0.71714(17) 0.18165(13) 0.0474(14) Uani 1 1 d . . . H10D H 0.4789 0.6793 0.1849 0.071 Uiso 1 1 calc R . . H10E H 0.5310 0.7268 0.2052 0.071 Uiso 1 1 calc R . . H10F H 0.5345 0.7174 0.1584 0.071 Uiso 1 1 calc R . . C11 C 0.4746(3) 0.84058(17) 0.17063(14) 0.0455(14) Uani 1 1 d . . . H11D H 0.5175 0.8365 0.1523 0.068 Uiso 1 1 calc R . . H11E H 0.4938 0.8518 0.1966 0.068 Uiso 1 1 calc R . . H11F H 0.4396 0.8697 0.1607 0.068 Uiso 1 1 calc R . . C12 C 0.3672(2) 0.77195(18) 0.22210(12) 0.0386(13) Uani 1 1 d . . . H12A H 0.3242 0.7983 0.2196 0.058 Uiso 1 1 calc R . . H12B H 0.4005 0.7843 0.2437 0.058 Uiso 1 1 calc R . . H12C H 0.3479 0.7338 0.2277 0.058 Uiso 1 1 calc R . . C13 C 0.2754(2) 0.89375(16) 0.10830(11) 0.0317(12) Uani 1 1 d . . . H13A H 0.3174 0.8663 0.1081 0.048 Uiso 1 1 calc R . . H13B H 0.2954 0.9317 0.1027 0.048 Uiso 1 1 calc R . . H13C H 0.2379 0.8833 0.0881 0.048 Uiso 1 1 calc R . . C14 C 0.2980(2) 0.92671(15) 0.19287(12) 0.0340(13) Uani 1 1 d . . . H14A H 0.2739 0.9321 0.2187 0.051 Uiso 1 1 calc R . . H14B H 0.3142 0.9636 0.1824 0.051 Uiso 1 1 calc R . . H14C H 0.3425 0.9019 0.1957 0.051 Uiso 1 1 calc R . . C15 C 0.1477(2) 0.94560(17) 0.15371(14) 0.0480(14) Uani 1 1 d . . . H15A H 0.1093 0.9306 0.1355 0.072 Uiso 1 1 calc R . . H15B H 0.1672 0.9818 0.1436 0.072 Uiso 1 1 calc R . . H15C H 0.1244 0.9516 0.1797 0.072 Uiso 1 1 calc R . . C16 C 0.1514(3) 0.86231(17) 0.25294(12) 0.0447(14) Uani 1 1 d . . . H16A H 0.2040 0.8575 0.2621 0.067 Uiso 1 1 calc R . . H16B H 0.1160 0.8511 0.2739 0.067 Uiso 1 1 calc R . . H16C H 0.1426 0.9021 0.2460 0.067 Uiso 1 1 calc R . . C17 C 0.1385(3) 0.74147(17) 0.22614(12) 0.0470(14) Uani 1 1 d . . . H17A H 0.1322 0.7158 0.2037 0.070 Uiso 1 1 calc R . . H17B H 0.0973 0.7350 0.2452 0.070 Uiso 1 1 calc R . . H17C H 0.1878 0.7342 0.2388 0.070 Uiso 1 1 calc R . . C18 C 0.0341(2) 0.83101(18) 0.19347(13) 0.0480(15) Uani 1 1 d . . . H18A H 0.0286 0.8711 0.1864 0.072 Uiso 1 1 calc R . . H18B H -0.0002 0.8221 0.2154 0.072 Uiso 1 1 calc R . . H18C H 0.0210 0.8074 0.1707 0.072 Uiso 1 1 calc R . . C19 C 0.3674(3) 0.2826(2) 0.05563(15) 0.0753(19) Uani 1 1 d . . . H19A H 0.3217 0.2944 0.0411 0.113 Uiso 1 1 calc R . . H19B H 0.4125 0.2875 0.0389 0.113 Uiso 1 1 calc R . . H19C H 0.3727 0.3059 0.0794 0.113 Uiso 1 1 calc R . . C20 C 0.4509(3) 0.18874(19) 0.09488(14) 0.0596(16) Uani 1 1 d . . . H20A H 0.4561 0.2117 0.1188 0.089 Uiso 1 1 calc R . . H20B H 0.4932 0.1972 0.0769 0.089 Uiso 1 1 calc R . . H20C H 0.4520 0.1484 0.1019 0.089 Uiso 1 1 calc R . . C21 C 0.3580(3) 0.1644(2) 0.02263(14) 0.088(2) Uani 1 1 d . . . H21A H 0.3604 0.1237 0.0285 0.132 Uiso 1 1 calc R . . H21B H 0.4024 0.1752 0.0068 0.132 Uiso 1 1 calc R . . H21C H 0.3112 0.1726 0.0079 0.132 Uiso 1 1 calc R . . C22 C 0.3173(3) 0.07730(19) 0.12661(17) 0.083(2) Uani 1 1 d . . . H22A H 0.3595 0.0743 0.1078 0.124 Uiso 1 1 calc R . . H22B H 0.2939 0.0399 0.1303 0.124 Uiso 1 1 calc R . . H22C H 0.3368 0.0911 0.1520 0.124 Uiso 1 1 calc R . . C23 C 0.1649(3) 0.13003(17) 0.14403(12) 0.0492(15) Uani 1 1 d . . . H23A H 0.1844 0.1447 0.1691 0.074 Uiso 1 1 calc R . . H23B H 0.1452 0.0915 0.1479 0.074 Uiso 1 1 calc R . . H23C H 0.1237 0.1546 0.1346 0.074 Uiso 1 1 calc R . . C24 C 0.2016(3) 0.0933(2) 0.06191(14) 0.086(2) Uani 1 1 d . . . H24A H 0.1742 0.1215 0.0461 0.129 Uiso 1 1 calc R . . H24B H 0.1662 0.0634 0.0701 0.129 Uiso 1 1 calc R . . H24C H 0.2427 0.0766 0.0461 0.129 Uiso 1 1 calc R . . C25 C 0.1442(3) 0.27977(19) 0.03452(12) 0.0512(15) Uani 1 1 d . . . H25A H 0.1676 0.3175 0.0359 0.077 Uiso 1 1 calc R . . H25B H 0.1168 0.2757 0.0095 0.077 Uiso 1 1 calc R . . H25C H 0.1841 0.2507 0.0362 0.077 Uiso 1 1 calc R . . C26 C 0.0001(3) 0.3267(2) 0.06950(13) 0.0659(17) Uani 1 1 d . . . H26A H -0.0332 0.3273 0.0927 0.099 Uiso 1 1 calc R . . H26B H -0.0302 0.3178 0.0460 0.099 Uiso 1 1 calc R . . H26C H 0.0241 0.3639 0.0662 0.099 Uiso 1 1 calc R . . C27 C 0.0273(3) 0.2016(2) 0.06644(14) 0.0647(17) Uani 1 1 d . . . H27A H 0.0657 0.1721 0.0616 0.097 Uiso 1 1 calc R . . H27B H -0.0056 0.2053 0.0432 0.097 Uiso 1 1 calc R . . H27C H -0.0037 0.1910 0.0893 0.097 Uiso 1 1 calc R . . C28 C -0.0235(3) 0.2517(2) 0.16606(14) 0.0659(17) Uani 1 1 d . . . H28A H -0.0539 0.2592 0.1424 0.099 Uiso 1 1 calc R . . H28B H -0.0514 0.2647 0.1894 0.099 Uiso 1 1 calc R . . H28C H -0.0138 0.2108 0.1682 0.099 Uiso 1 1 calc R . . C29 C 0.1232(2) 0.27050(19) 0.20811(11) 0.0420(13) Uani 1 1 d . . . H29A H 0.1368 0.2302 0.2069 0.063 Uiso 1 1 calc R . . H29B H 0.0911 0.2774 0.2313 0.063 Uiso 1 1 calc R . . H29C H 0.1697 0.2934 0.2100 0.063 Uiso 1 1 calc R . . C30 C 0.0482(3) 0.36798(17) 0.16888(14) 0.0576(16) Uani 1 1 d . . . H30A H 0.0958 0.3897 0.1680 0.086 Uiso 1 1 calc R . . H30B H 0.0231 0.3741 0.1944 0.086 Uiso 1 1 calc R . . H30C H 0.0144 0.3806 0.1476 0.086 Uiso 1 1 calc R . . C31 C 0.3293(2) 0.21548(17) 0.20317(12) 0.0406(13) Uani 1 1 d . . . H31A H 0.2753 0.2085 0.2090 0.061 Uiso 1 1 calc R . . H31B H 0.3606 0.2016 0.2251 0.061 Uiso 1 1 calc R . . H31C H 0.3435 0.1955 0.1789 0.061 Uiso 1 1 calc R . . C32 C 0.4525(2) 0.3034(2) 0.19305(14) 0.0566(16) Uani 1 1 d . . . H32A H 0.4717 0.2833 0.1698 0.085 Uiso 1 1 calc R . . H32B H 0.4766 0.2879 0.2168 0.085 Uiso 1 1 calc R . . H32C H 0.4645 0.3439 0.1908 0.085 Uiso 1 1 calc R . . C33 C 0.3200(3) 0.3272(2) 0.24529(13) 0.0659(17) Uani 1 1 d . . . H33A H 0.3369 0.3669 0.2455 0.099 Uiso 1 1 calc R . . H33B H 0.3453 0.3065 0.2666 0.099 Uiso 1 1 calc R . . H33C H 0.2646 0.3257 0.2490 0.099 Uiso 1 1 calc R . . C34 C 0.2318(3) 0.39942(16) 0.09872(13) 0.0495(15) Uani 1 1 d . . . H34A H 0.2528 0.3793 0.0759 0.074 Uiso 1 1 calc R . . H34B H 0.2293 0.4401 0.0930 0.074 Uiso 1 1 calc R . . H34C H 0.1804 0.3852 0.1043 0.074 Uiso 1 1 calc R . . C35 C 0.3912(3) 0.4159(2) 0.12838(16) 0.090(2) Uani 1 1 d . . . H35A H 0.4262 0.4132 0.1508 0.135 Uiso 1 1 calc R . . H35B H 0.3860 0.4557 0.1204 0.135 Uiso 1 1 calc R . . H35C H 0.4113 0.3937 0.1063 0.135 Uiso 1 1 calc R . . C36 C 0.2594(4) 0.43688(18) 0.18194(15) 0.085(2) Uani 1 1 d . . . H36A H 0.2068 0.4269 0.1889 0.127 Uiso 1 1 calc R . . H36B H 0.2609 0.4759 0.1719 0.127 Uiso 1 1 calc R . . H36C H 0.2918 0.4339 0.2054 0.127 Uiso 1 1 calc R . . C37 C 0.7211(3) 0.67110(16) 0.07734(12) 0.0325(12) Uani 1 1 d . . . H37A H 0.7585 0.6912 0.0942 0.039 Uiso 1 1 calc R . . H37B H 0.6791 0.6580 0.0947 0.039 Uiso 1 1 calc R . . C38 C 0.6885(3) 0.71335(18) 0.04815(12) 0.0359(13) Uani 1 1 d . . . H38A H 0.7301 0.7303 0.0323 0.043 Uiso 1 1 calc R . . H38B H 0.6619 0.7442 0.0624 0.043 Uiso 1 1 calc R . . C39 C 0.6328(3) 0.68249(18) 0.02131(12) 0.0338(12) Uani 1 1 d . . . H39A H 0.5892 0.6680 0.0370 0.041 Uiso 1 1 calc R . . H39B H 0.6128 0.7090 0.0012 0.041 Uiso 1 1 calc R . . C40 C 0.6732(2) 0.63376(18) 0.00146(12) 0.0360(13) Uani 1 1 d . . . H40A H 0.7132 0.6491 -0.0162 0.043 Uiso 1 1 calc R . . H40B H 0.6362 0.6127 -0.0150 0.043 Uiso 1 1 calc R . . C41 C 0.7100(3) 0.59260(17) 0.03074(12) 0.0302(12) Uani 1 1 d . . . H41 H 0.6673 0.5742 0.0455 0.036 Uiso 1 1 calc R . . C42 C 0.7532(3) 0.54485(19) 0.00944(12) 0.0356(13) Uani 1 1 d . . . H42 H 0.7203 0.5323 -0.0130 0.043 Uiso 1 1 calc R . . C43 C 0.8278(3) 0.5666(2) -0.00832(13) 0.0436(14) Uani 1 1 d . . . H43A H 0.8181 0.5992 -0.0261 0.052 Uiso 1 1 calc R . . H43B H 0.8535 0.5362 -0.0235 0.052 Uiso 1 1 calc R . . C44 C 0.8768(3) 0.58471(18) 0.02680(12) 0.0289(12) Uani 1 1 d . . . H44 H 0.9264 0.5990 0.0162 0.035 Uiso 1 1 calc R . . C45 C 0.8366(2) 0.63463(18) 0.04698(13) 0.0356(13) Uani 1 1 d . . . H45A H 0.8673 0.6469 0.0699 0.043 Uiso 1 1 calc R . . H45B H 0.8338 0.6668 0.0283 0.043 Uiso 1 1 calc R . . C46 C 0.7709(3) 0.49231(18) 0.03395(13) 0.0409(14) Uani 1 1 d . . . H46A H 0.7228 0.4771 0.0450 0.049 Uiso 1 1 calc R . . H46B H 0.7932 0.4628 0.0166 0.049 Uiso 1 1 calc R . . C47 C 0.8938(2) 0.53292(18) 0.05225(12) 0.0284(12) Uani 1 1 d . . . H47 H 0.9207 0.5050 0.0349 0.034 Uiso 1 1 calc R . . C48 C 0.9461(3) 0.54451(18) 0.08631(13) 0.0378(13) Uani 1 1 d . . . H48A H 0.9210 0.5715 0.1045 0.045 Uiso 1 1 calc R . . H48B H 0.9932 0.5627 0.0763 0.045 Uiso 1 1 calc R . . C49 C 0.9676(3) 0.49117(18) 0.10911(14) 0.0401(13) Uani 1 1 d . . . H49A H 1.0000 0.4664 0.0925 0.048 Uiso 1 1 calc R . . H49B H 0.9971 0.5016 0.1330 0.048 Uiso 1 1 calc R . . C50 C 0.8955(3) 0.45980(19) 0.12091(14) 0.0420(14) Uani 1 1 d . . . H50A H 0.9093 0.4227 0.1325 0.050 Uiso 1 1 calc R . . H50B H 0.8681 0.4820 0.1413 0.050 Uiso 1 1 calc R . . C51 C 0.8434(3) 0.45040(17) 0.08594(13) 0.0404(14) Uani 1 1 d . . . H51A H 0.8687 0.4250 0.0667 0.049 Uiso 1 1 calc R . . H51B H 0.7958 0.4317 0.0949 0.049 Uiso 1 1 calc R . . C52 C 0.8358(3) 0.65198(17) 0.17084(12) 0.0347(12) Uani 1 1 d . . . H52A H 0.8080 0.6803 0.1548 0.042 Uiso 1 1 calc R . . H52B H 0.8754 0.6349 0.1537 0.042 Uiso 1 1 calc R . . C53 C 0.8755(3) 0.68300(19) 0.20393(13) 0.0427(14) Uani 1 1 d . . . H53A H 0.9123 0.7107 0.1929 0.051 Uiso 1 1 calc R . . H53B H 0.8376 0.7041 0.2199 0.051 Uiso 1 1 calc R . . C54 C 0.9163(3) 0.6414(2) 0.22921(15) 0.0527(15) Uani 1 1 d . . . H54A H 0.9409 0.6611 0.2516 0.063 Uiso 1 1 calc R . . H54B H 0.9564 0.6219 0.2137 0.063 Uiso 1 1 calc R . . C55 C 0.8581(3) 0.5979(2) 0.24463(13) 0.0468(14) Uani 1 1 d . . . H55A H 0.8849 0.5693 0.2609 0.056 Uiso 1 1 calc R . . H55B H 0.8205 0.6175 0.2617 0.056 Uiso 1 1 calc R . . C56 C 0.8165(3) 0.56834(18) 0.21143(13) 0.0331(12) Uani 1 1 d . . . H56 H 0.8553 0.5452 0.1970 0.040 Uiso 1 1 calc R . . C57 C 0.7568(3) 0.52636(19) 0.22777(12) 0.0352(13) Uani 1 1 d . . . H57 H 0.7817 0.5049 0.2497 0.042 Uiso 1 1 calc R . . C58 C 0.6892(3) 0.55841(18) 0.24549(13) 0.0367(13) Uani 1 1 d . . . H58A H 0.6527 0.5317 0.2577 0.044 Uiso 1 1 calc R . . H58B H 0.7069 0.5855 0.2658 0.044 Uiso 1 1 calc R . . C59 C 0.6522(3) 0.58953(18) 0.21159(13) 0.0296(12) Uani 1 1 d . . . H59 H 0.6081 0.6111 0.2228 0.035 Uiso 1 1 calc R . . C60 C 0.7076(2) 0.63270(17) 0.19553(12) 0.0284(12) Uani 1 1 d . . . H60A H 0.6836 0.6526 0.1730 0.034 Uiso 1 1 calc R . . H60B H 0.7184 0.6612 0.2162 0.034 Uiso 1 1 calc R . . C61 C 0.7263(2) 0.48289(17) 0.19872(13) 0.0346(12) Uani 1 1 d . . . H61A H 0.7700 0.4622 0.1871 0.041 Uiso 1 1 calc R . . H61B H 0.6949 0.4550 0.2133 0.041 Uiso 1 1 calc R . . C62 C 0.6195(2) 0.54633(18) 0.18275(13) 0.0315(12) Uani 1 1 d . . . H62 H 0.5830 0.5222 0.1979 0.038 Uiso 1 1 calc R . . C63 C 0.5754(3) 0.57166(16) 0.14868(13) 0.0346(12) Uani 1 1 d . . . H63A H 0.6106 0.5944 0.1322 0.041 Uiso 1 1 calc R . . H63B H 0.5359 0.5975 0.1592 0.041 Uiso 1 1 calc R . . C64 C 0.5374(3) 0.52685(18) 0.12298(14) 0.0445(15) Uani 1 1 d . . . H64A H 0.5154 0.5451 0.0992 0.053 Uiso 1 1 calc R . . H64B H 0.4954 0.5087 0.1378 0.053 Uiso 1 1 calc R . . C65 C 0.5959(3) 0.48143(18) 0.11041(15) 0.0450(14) Uani 1 1 d . . . H65A H 0.5688 0.4491 0.0981 0.054 Uiso 1 1 calc R . . H65B H 0.6309 0.4977 0.0905 0.054 Uiso 1 1 calc R . . C66 C 0.6417(3) 0.46038(18) 0.14542(13) 0.0389(13) Uani 1 1 d . . . H66A H 0.6074 0.4403 0.1639 0.047 Uiso 1 1 calc R . . H66B H 0.6807 0.4330 0.1362 0.047 Uiso 1 1 calc R . . C67 C 0.7199(3) -0.0856(2) 0.1072(2) 0.078(2) Uani 1 1 d . . . H67A H 0.7295 -0.0642 0.1318 0.094 Uiso 1 1 calc R . . H67B H 0.6830 -0.0633 0.0914 0.094 Uiso 1 1 calc R . . C68 C 0.6849(3) -0.1378(3) 0.1174(2) 0.116(3) Uani 1 1 d . . . H68A H 0.6693 -0.1580 0.0931 0.139 Uiso 1 1 calc R . . H68B H 0.6385 -0.1304 0.1333 0.139 Uiso 1 1 calc R . . C69 C 0.7412(4) -0.1757(2) 0.14147(18) 0.093(2) Uani 1 1 d . . . H69A H 0.7520 -0.1579 0.1673 0.111 Uiso 1 1 calc R . . H69B H 0.7182 -0.2134 0.1463 0.111 Uiso 1 1 calc R . . C70 C 0.8157(3) -0.1822(2) 0.1177(2) 0.092(2) Uani 1 1 d . . . H70A H 0.8541 -0.2020 0.1342 0.110 Uiso 1 1 calc R . . H70B H 0.8058 -0.2061 0.0942 0.110 Uiso 1 1 calc R . . C71 C 0.8461(3) -0.1290(2) 0.10525(18) 0.0612(17) Uani 1 1 d . . . H71 H 0.8618 -0.1093 0.1301 0.073 Uiso 1 1 calc R . . C72 C 0.9200(3) -0.1346(2) 0.08078(15) 0.0454(14) Uani 1 1 d . . . H72 H 0.9515 -0.1648 0.0936 0.054 Uiso 1 1 calc R . . C73 C 0.9031(3) -0.1542(2) 0.04014(16) 0.0550(16) Uani 1 1 d . . . H73A H 0.8735 -0.1900 0.0408 0.066 Uiso 1 1 calc R . . H73B H 0.9511 -0.1610 0.0254 0.066 Uiso 1 1 calc R . . C74 C 0.8567(3) -0.1070(2) 0.02051(14) 0.0534(16) Uani 1 1 d . . . H74 H 0.8437 -0.1196 -0.0068 0.064 Uiso 1 1 calc R . . C75 C 0.7815(3) -0.0985(2) 0.04335(16) 0.0581(16) Uani 1 1 d . . . H75A H 0.7537 -0.0659 0.0318 0.070 Uiso 1 1 calc R . . H75B H 0.7493 -0.1326 0.0400 0.070 Uiso 1 1 calc R . . C76 C 0.9684(2) -0.0824(2) 0.07883(13) 0.0410(14) Uani 1 1 d . . . H76A H 1.0177 -0.0924 0.0664 0.049 Uiso 1 1 calc R . . H76B H 0.9793 -0.0696 0.1061 0.049 Uiso 1 1 calc R . . C77 C 0.9074(4) -0.0548(2) 0.01732(15) 0.0603(17) Uani 1 1 d . . . H77 H 0.9543 -0.0670 0.0028 0.072 Uiso 1 1 calc R . . C78 C 0.8728(4) -0.0097(2) -0.00637(18) 0.105(2) Uani 1 1 d DU . . H78A H 0.8285 0.0063 0.0079 0.125 Uiso 1 1 calc R . . H78B H 0.8544 -0.0257 -0.0316 0.125 Uiso 1 1 calc R . . C79 C 0.9317(4) 0.0381(3) -0.01478(17) 0.112(2) Uani 1 1 d DU . . H79A H 0.9732 0.0236 -0.0318 0.134 Uiso 1 1 calc R . . H79B H 0.9066 0.0702 -0.0285 0.134 Uiso 1 1 calc R . . C80 C 0.9643(4) 0.0581(2) 0.02487(17) 0.096(2) Uani 1 1 d DU . . H80A H 0.9236 0.0778 0.0398 0.115 Uiso 1 1 calc R . . H80B H 1.0056 0.0858 0.0199 0.115 Uiso 1 1 calc R . . C81 C 0.9960(3) 0.0094(2) 0.05013(18) 0.0784(19) Uani 1 1 d DU . . H81A H 1.0399 -0.0084 0.0366 0.094 Uiso 1 1 calc R . . H81B H 1.0136 0.0242 0.0759 0.094 Uiso 1 1 calc R . . C82 C 0.9363(3) 0.0113(2) 0.17591(15) 0.0561(16) Uani 1 1 d . . . H82A H 0.9796 0.0276 0.1609 0.067 Uiso 1 1 calc R . . H82B H 0.9274 -0.0275 0.1657 0.067 Uiso 1 1 calc R . . C83 C 0.9596(3) 0.0067(2) 0.21844(18) 0.0689(18) Uani 1 1 d . . . H83A H 0.9742 0.0446 0.2286 0.083 Uiso 1 1 calc R . . H83B H 1.0043 -0.0187 0.2209 0.083 Uiso 1 1 calc R . . C84 C 0.8928(4) -0.0169(2) 0.24266(15) 0.0715(18) Uani 1 1 d . . . H84A H 0.8810 -0.0561 0.2342 0.086 Uiso 1 1 calc R . . H84B H 0.9064 -0.0176 0.2710 0.086 Uiso 1 1 calc R . . C85 C 0.8236(3) 0.0216(2) 0.23604(15) 0.0574(16) Uani 1 1 d . . . H85A H 0.7793 0.0056 0.2503 0.069 Uiso 1 1 calc R . . H85B H 0.8344 0.0595 0.2473 0.069 Uiso 1 1 calc R . . C86 C 0.8032(3) 0.02818(19) 0.19350(14) 0.0396(13) Uani 1 1 d . . . H86 H 0.7873 -0.0103 0.1842 0.048 Uiso 1 1 calc R . . C87 C 0.7337(3) 0.0670(2) 0.18751(15) 0.0494(15) Uani 1 1 d . . . H87 H 0.6945 0.0559 0.2075 0.059 Uiso 1 1 calc R . . C88 C 0.7569(3) 0.12782(19) 0.19607(14) 0.0502(14) Uani 1 1 d . . . H88A H 0.7119 0.1532 0.1950 0.060 Uiso 1 1 calc R . . H88B H 0.7802 0.1308 0.2226 0.060 Uiso 1 1 calc R . . C89 C 0.8139(3) 0.14371(18) 0.16468(14) 0.0390(13) Uani 1 1 d . . . H89 H 0.8299 0.1838 0.1697 0.047 Uiso 1 1 calc R . . C90 C 0.8849(3) 0.10633(18) 0.16865(15) 0.0467(14) Uani 1 1 d . . . H90A H 0.9207 0.1155 0.1469 0.056 Uiso 1 1 calc R . . H90B H 0.9108 0.1154 0.1938 0.056 Uiso 1 1 calc R . . C91 C 0.6960(3) 0.06475(19) 0.14736(15) 0.0495(15) Uani 1 1 d . . . H91A H 0.6808 0.0251 0.1419 0.059 Uiso 1 1 calc R . . H91B H 0.6489 0.0879 0.1483 0.059 Uiso 1 1 calc R . . C92 C 0.7750(3) 0.14209(19) 0.12390(15) 0.0429(14) Uani 1 1 d . . . H92 H 0.7308 0.1689 0.1252 0.051 Uiso 1 1 calc R . . C93 C 0.8246(3) 0.1618(2) 0.09079(13) 0.0539(15) Uani 1 1 d . . . H93A H 0.8672 0.1347 0.0872 0.065 Uiso 1 1 calc R . . H93B H 0.8467 0.1993 0.0975 0.065 Uiso 1 1 calc R . . C94 C 0.7796(3) 0.1667(2) 0.05209(16) 0.0766(19) Uani 1 1 d . . . H94A H 0.8144 0.1766 0.0301 0.092 Uiso 1 1 calc R . . H94B H 0.7405 0.1969 0.0543 0.092 Uiso 1 1 calc R . . C95 C 0.7410(3) 0.1088(2) 0.04409(15) 0.0701(18) Uani 1 1 d . . . H95A H 0.7078 0.1120 0.0206 0.084 Uiso 1 1 calc R . . H95B H 0.7807 0.0801 0.0383 0.084 Uiso 1 1 calc R . . C96 C 0.6932(3) 0.0888(2) 0.07932(15) 0.0565(16) Uani 1 1 d . . . H96A H 0.6512 0.1161 0.0842 0.068 Uiso 1 1 calc R . . H96B H 0.6703 0.0513 0.0735 0.068 Uiso 1 1 calc R . . C97 C 0.5284(3) 0.1500(3) 0.20636(17) 0.083(2) Uani 1 1 d . . . H97A H 0.5256 0.1749 0.2295 0.124 Uiso 1 1 calc R . . H97B H 0.4818 0.1543 0.1906 0.124 Uiso 1 1 calc R . . H97C H 0.5728 0.1603 0.1903 0.124 Uiso 1 1 calc R . . C98 C 0.5353(3) 0.0934(3) 0.2188(2) 0.0635(19) Uani 1 1 d . . . C99 C 0.5051(3) 0.0504(3) 0.19591(19) 0.073(2) Uani 1 1 d . . . H99 H 0.4806 0.0588 0.1716 0.088 Uiso 1 1 calc R . . C100 C 0.5107(4) -0.0048(4) 0.2087(3) 0.104(3) Uani 1 1 d . . . H100 H 0.4922 -0.0341 0.1920 0.125 Uiso 1 1 calc R . . C101 C 0.5412(4) -0.0195(4) 0.2438(2) 0.104(3) Uani 1 1 d . . . H101 H 0.5417 -0.0577 0.2527 0.125 Uiso 1 1 calc R . . C102 C 0.5719(4) 0.0247(4) 0.2663(2) 0.090(2) Uani 1 1 d . . . H102 H 0.5964 0.0160 0.2906 0.107 Uiso 1 1 calc R . . C103 C 0.5676(3) 0.0802(3) 0.25436(17) 0.0609(18) Uani 1 1 d . . . H103 H 0.5870 0.1095 0.2708 0.073 Uiso 1 1 calc R . . C104 C 0.4891(3) -0.0414(2) 0.08908(15) 0.0686(18) Uani 1 1 d . . . H10A H 0.4792 -0.0816 0.0839 0.103 Uiso 1 1 calc R . . H10B H 0.4411 -0.0223 0.0957 0.103 Uiso 1 1 calc R . . H10C H 0.5248 -0.0378 0.1112 0.103 Uiso 1 1 calc R . . C105 C 0.5224(3) -0.0150(2) 0.05357(16) 0.0435(14) Uani 1 1 d . . . C106 C 0.5084(3) 0.0420(2) 0.04530(16) 0.0412(14) Uani 1 1 d . . . H106 H 0.4768 0.0638 0.0623 0.049 Uiso 1 1 calc R . . C107 C 0.5405(3) 0.0668(2) 0.01226(17) 0.0562(16) Uani 1 1 d . . . H107 H 0.5293 0.1053 0.0063 0.067 Uiso 1 1 calc R . . C108 C 0.5882(3) 0.0368(3) -0.01194(16) 0.0616(18) Uani 1 1 d . . . H108 H 0.6119 0.0547 -0.0338 0.074 Uiso 1 1 calc R . . C109 C 0.6016(3) -0.0199(3) -0.00430(19) 0.070(2) Uani 1 1 d . . . H109 H 0.6334 -0.0415 -0.0214 0.084 Uiso 1 1 calc R . . C110 C 0.5687(3) -0.0451(2) 0.02814(18) 0.0508(16) Uani 1 1 d . . . H110 H 0.5782 -0.0841 0.0332 0.061 Uiso 1 1 calc R . . C111 C 0.6375(7) 0.3321(5) 0.0469(3) 0.082(3) Uiso 0.50 1 d PD A 1 H11A H 0.6014 0.3029 0.0383 0.123 Uiso 0.50 1 calc PR A 1 H11B H 0.6785 0.3357 0.0273 0.123 Uiso 0.50 1 calc PR A 1 H11C H 0.6109 0.3685 0.0494 0.123 Uiso 0.50 1 calc PR A 1 C112 C 0.6703(6) 0.3161(8) 0.0853(3) 0.058(3) Uani 0.50 1 d PGDU A 1 C113 C 0.6196(5) 0.3047(10) 0.1158(4) 0.059(3) Uani 0.50 1 d PGU A 1 H113 H 0.5663 0.3042 0.1108 0.071 Uiso 0.50 1 calc PR A 1 C114 C 0.6470(6) 0.2940(10) 0.1535(3) 0.074(3) Uani 0.50 1 d PGU A 1 H114 H 0.6123 0.2862 0.1744 0.089 Uiso 0.50 1 calc PR A 1 C115 C 0.7250(7) 0.2947(8) 0.1608(3) 0.081(3) Uani 0.50 1 d PGU A 1 H115 H 0.7437 0.2874 0.1866 0.097 Uiso 0.50 1 calc PR A 1 C116 C 0.7757(5) 0.3061(7) 0.1303(3) 0.076(4) Uani 0.50 1 d PGU A 1 H116 H 0.8291 0.3066 0.1352 0.091 Uiso 0.50 1 calc PR A 1 C117 C 0.7484(6) 0.3168(6) 0.0925(3) 0.066(3) Uani 0.50 1 d PGU A 1 H117 H 0.7830 0.3246 0.0717 0.079 Uiso 0.50 1 calc PR A 1 C124 C 0.5873(6) 0.3353(6) 0.0503(3) 0.082(3) Uiso 0.50 1 d PD B 2 H12D H 0.5385 0.3482 0.0611 0.123 Uiso 0.50 1 calc PR B 2 H12E H 0.5794 0.3002 0.0353 0.123 Uiso 0.50 1 calc PR B 2 H12F H 0.6082 0.3645 0.0328 0.123 Uiso 0.50 1 calc PR B 2 C118 C 0.6426(6) 0.3242(8) 0.0837(3) 0.058(3) Uani 0.50 1 d PGDU B 2 C119 C 0.6141(5) 0.3149(10) 0.1214(4) 0.059(3) Uani 0.50 1 d PGU B 2 H119 H 0.5606 0.3156 0.1259 0.071 Uiso 0.50 1 calc PR B 2 C120 C 0.6639(7) 0.3045(10) 0.1525(3) 0.074(3) Uani 0.50 1 d PGU B 2 H120 H 0.6444 0.2981 0.1782 0.089 Uiso 0.50 1 calc PR B 2 C121 C 0.7421(7) 0.3035(8) 0.1459(3) 0.081(3) Uani 0.50 1 d PGU B 2 H121 H 0.7761 0.2964 0.1671 0.097 Uiso 0.50 1 calc PR B 2 C122 C 0.7706(5) 0.3128(7) 0.1081(3) 0.076(4) Uani 0.50 1 d PGU B 2 H122 H 0.8241 0.3121 0.1036 0.091 Uiso 0.50 1 calc PR B 2 C123 C 0.7208(6) 0.3232(7) 0.0771(3) 0.066(3) Uani 0.50 1 d PGU B 2 H123 H 0.7403 0.3296 0.0513 0.079 Uiso 0.50 1 calc PR B 2 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 Na1 0.0335(11) 0.0265(10) 0.0249(10) -0.0018(8) 0.0030(9) -0.0033(9) Na2 0.0313(12) 0.0516(12) 0.0725(15) -0.0303(11) -0.0021(11) -0.0002(10) Mg1 0.0242(8) 0.0204(8) 0.0210(8) 0.0000(7) 0.0012(7) -0.0021(7) Mg2 0.0236(9) 0.0214(8) 0.0228(8) 0.0003(7) 0.0021(7) -0.0010(7) Si1 0.0517(10) 0.0196(7) 0.0309(8) 0.0021(7) -0.0116(7) -0.0077(7) Si2 0.0257(8) 0.0257(7) 0.0312(8) -0.0029(7) 0.0000(6) -0.0062(7) Si3 0.0297(8) 0.0270(7) 0.0306(8) 0.0023(7) 0.0025(7) 0.0061(7) Si4 0.0258(8) 0.0279(8) 0.0319(8) -0.0022(7) -0.0033(6) 0.0017(7) Si5 0.0228(8) 0.0212(7) 0.0261(8) -0.0039(6) 0.0020(6) -0.0007(6) Si6 0.0378(9) 0.0316(8) 0.0246(8) -0.0052(7) 0.0113(7) -0.0072(7) Si7 0.0473(10) 0.0577(10) 0.0285(9) -0.0026(8) 0.0068(8) 0.0194(8) Si8 0.0813(12) 0.0242(8) 0.0380(9) -0.0013(7) 0.0127(9) 0.0134(8) Si9 0.0322(8) 0.0479(9) 0.0293(8) 0.0020(7) -0.0069(7) -0.0124(8) Si10 0.0214(8) 0.0345(8) 0.0325(8) 0.0050(7) 0.0025(7) -0.0007(7) Si11 0.0302(8) 0.0458(9) 0.0256(8) -0.0013(7) -0.0007(7) -0.0011(7) Si12 0.0577(11) 0.0325(8) 0.0551(10) 0.0029(8) -0.0177(9) -0.0171(8) N1 0.033(2) 0.017(2) 0.019(2) -0.0014(17) 0.0037(18) -0.0073(18) N2 0.024(2) 0.026(2) 0.021(2) 0.0016(18) 0.0055(17) 0.0012(18) N3 0.027(2) 0.0179(18) 0.016(2) -0.0071(17) -0.0044(17) -0.0023(17) N4 0.046(3) 0.030(2) 0.017(2) -0.0008(18) 0.0074(19) 0.0115(19) N5 0.020(2) 0.021(2) 0.035(2) 0.0062(18) -0.0024(18) -0.0004(17) N6 0.024(2) 0.027(2) 0.027(2) -0.0044(18) -0.0045(18) -0.0089(18) N7 0.026(2) 0.024(2) 0.020(2) -0.0021(18) 0.0016(19) 0.0035(19) N8 0.035(3) 0.019(2) 0.028(2) -0.0020(19) -0.006(2) 0.005(2) N9 0.034(3) 0.031(2) 0.024(2) 0.001(2) 0.010(2) -0.006(2) N10 0.030(2) 0.020(2) 0.033(2) -0.0022(19) -0.001(2) 0.0002(19) N11 0.028(3) 0.042(3) 0.046(3) -0.009(2) 0.011(2) 0.008(2) N12 0.042(3) 0.032(2) 0.047(3) -0.012(2) 0.004(2) -0.014(2) N13 0.040(3) 0.049(3) 0.033(3) -0.010(2) 0.002(2) -0.007(2) N14 0.038(3) 0.045(3) 0.041(3) -0.012(2) 0.005(2) 0.005(2) C1 0.051(3) 0.021(2) 0.039(3) 0.011(2) -0.012(3) 0.002(2) C2 0.100(5) 0.028(3) 0.050(3) -0.016(3) -0.020(4) 0.018(3) C3 0.082(4) 0.033(3) 0.073(4) 0.031(3) -0.036(3) -0.035(3) C4 0.039(3) 0.032(3) 0.045(3) 0.000(3) -0.014(3) 0.002(3) C5 0.036(3) 0.033(3) 0.075(4) -0.008(3) -0.005(3) -0.012(3) C6 0.018(3) 0.031(2) 0.030(3) 0.003(2) -0.005(2) 0.001(2) C7 0.041(3) 0.041(3) 0.024(3) -0.004(2) 0.018(2) 0.009(3) C8 0.054(4) 0.041(3) 0.039(3) -0.006(3) 0.003(3) 0.015(3) C9 0.062(4) 0.049(3) 0.036(3) -0.012(3) 0.021(3) 0.010(3) C10 0.040(3) 0.046(3) 0.056(4) -0.005(3) -0.015(3) 0.008(3) C11 0.043(3) 0.041(3) 0.053(3) -0.012(3) -0.009(3) -0.003(3) C12 0.036(3) 0.037(3) 0.043(3) -0.015(3) -0.012(2) 0.009(3) C13 0.041(3) 0.020(2) 0.034(3) 0.000(2) 0.000(2) -0.019(2) C14 0.046(3) 0.019(2) 0.036(3) -0.008(2) 0.007(3) -0.005(2) C15 0.043(3) 0.029(3) 0.073(4) 0.002(3) 0.003(3) -0.005(3) C16 0.054(4) 0.045(3) 0.035(3) -0.004(3) 0.017(3) -0.013(3) C17 0.064(4) 0.048(3) 0.028(3) 0.004(3) 0.025(3) -0.014(3) C18 0.038(3) 0.052(3) 0.054(4) -0.006(3) 0.026(3) -0.014(3) C19 0.051(4) 0.097(5) 0.079(4) 0.042(4) 0.034(3) 0.010(4) C20 0.049(4) 0.056(4) 0.074(4) -0.015(3) 0.002(3) 0.001(3) C21 0.057(4) 0.162(6) 0.045(4) -0.031(4) 0.020(3) 0.013(4) C22 0.093(5) 0.043(3) 0.113(5) 0.018(3) 0.049(4) 0.024(3) C23 0.083(4) 0.028(3) 0.036(3) -0.004(3) 0.005(3) -0.008(3) C24 0.142(6) 0.055(4) 0.061(4) -0.030(3) 0.035(4) -0.029(4) C25 0.059(4) 0.054(3) 0.040(3) -0.008(3) -0.015(3) -0.010(3) C26 0.048(4) 0.109(5) 0.041(3) 0.016(4) -0.014(3) 0.005(4) C27 0.066(4) 0.076(4) 0.051(4) -0.010(3) -0.009(3) -0.038(3) C28 0.060(4) 0.098(4) 0.040(3) -0.006(3) 0.005(3) -0.022(3) C29 0.044(3) 0.054(3) 0.028(3) 0.003(3) 0.018(2) 0.007(3) C30 0.060(4) 0.061(4) 0.052(4) 0.001(3) 0.015(3) 0.034(3) C31 0.031(3) 0.061(3) 0.030(3) 0.017(3) -0.001(2) 0.010(3) C32 0.044(4) 0.064(4) 0.061(4) 0.000(3) -0.021(3) -0.001(3) C33 0.076(4) 0.088(4) 0.034(3) 0.004(3) -0.003(3) 0.016(4) C34 0.065(4) 0.024(3) 0.059(4) 0.008(3) -0.020(3) -0.007(3) C35 0.070(4) 0.091(4) 0.109(5) 0.061(4) -0.048(4) -0.064(4) C36 0.137(6) 0.031(3) 0.087(5) -0.013(3) -0.042(4) 0.013(4) C37 0.049(3) 0.026(3) 0.023(3) -0.007(2) 0.000(2) -0.009(3) C38 0.048(3) 0.035(3) 0.025(3) 0.007(3) 0.005(3) 0.010(3) C39 0.033(3) 0.044(3) 0.024(3) 0.001(3) 0.005(2) 0.016(3) C40 0.029(3) 0.048(3) 0.030(3) 0.000(3) -0.003(2) 0.000(3) C41 0.037(3) 0.032(3) 0.022(3) -0.010(2) -0.003(2) 0.009(3) C42 0.037(3) 0.048(3) 0.022(3) -0.012(3) -0.018(3) 0.016(3) C43 0.061(4) 0.050(3) 0.020(3) -0.007(3) 0.006(3) 0.023(3) C44 0.030(3) 0.042(3) 0.015(3) 0.006(2) 0.006(2) 0.008(3) C45 0.032(3) 0.043(3) 0.032(3) 0.018(3) -0.006(2) -0.010(3) C46 0.032(3) 0.049(3) 0.042(3) -0.019(3) -0.003(3) 0.008(3) C47 0.021(3) 0.036(3) 0.028(3) -0.004(3) 0.001(2) 0.007(2) C48 0.038(3) 0.038(3) 0.038(3) 0.006(3) -0.009(3) -0.001(3) C49 0.041(3) 0.032(3) 0.047(4) -0.006(3) -0.008(3) -0.001(3) C50 0.054(4) 0.033(3) 0.039(3) 0.009(3) -0.003(3) 0.001(3) C51 0.049(4) 0.024(3) 0.049(4) -0.010(3) 0.005(3) -0.008(3) C52 0.041(3) 0.042(3) 0.022(3) -0.001(2) 0.010(2) -0.012(3) C53 0.043(3) 0.054(3) 0.031(3) -0.018(3) 0.000(3) -0.016(3) C54 0.031(3) 0.074(4) 0.053(4) -0.023(3) -0.007(3) 0.001(3) C55 0.037(3) 0.073(4) 0.031(3) -0.002(3) -0.013(3) 0.022(3) C56 0.026(3) 0.037(3) 0.036(3) -0.003(3) -0.002(3) 0.009(3) C57 0.040(3) 0.039(3) 0.027(3) 0.004(3) -0.002(3) 0.010(3) C58 0.040(3) 0.039(3) 0.031(3) 0.012(3) 0.006(3) 0.004(3) C59 0.029(3) 0.028(3) 0.032(3) 0.002(3) 0.011(3) 0.008(2) C60 0.035(3) 0.031(3) 0.019(3) 0.001(2) -0.007(2) -0.004(3) C61 0.025(3) 0.029(3) 0.050(3) 0.021(3) 0.010(3) 0.002(2) C62 0.027(3) 0.032(3) 0.036(3) 0.009(3) 0.012(3) 0.006(2) C63 0.028(3) 0.022(3) 0.053(3) 0.006(3) -0.001(3) 0.000(2) C64 0.029(3) 0.026(3) 0.078(4) 0.014(3) -0.013(3) -0.017(3) C65 0.042(3) 0.028(3) 0.065(4) 0.004(3) -0.004(3) -0.014(3) C66 0.036(3) 0.031(3) 0.049(3) 0.007(3) 0.008(3) -0.001(3) C67 0.039(4) 0.056(4) 0.140(6) -0.015(4) 0.025(4) 0.003(3) C68 0.046(5) 0.096(6) 0.205(9) 0.004(6) 0.051(5) 0.006(5) C69 0.090(5) 0.082(5) 0.106(5) 0.020(4) 0.069(5) -0.008(4) C70 0.071(5) 0.079(5) 0.126(6) 0.010(4) 0.038(5) 0.005(4) C71 0.026(3) 0.049(4) 0.109(5) -0.003(4) 0.022(3) 0.003(3) C72 0.036(3) 0.039(3) 0.061(4) 0.000(3) -0.008(3) 0.013(3) C73 0.039(4) 0.043(3) 0.083(5) -0.022(3) -0.002(3) 0.004(3) C74 0.046(4) 0.083(4) 0.031(3) -0.030(3) -0.004(3) -0.014(4) C75 0.039(4) 0.058(4) 0.077(4) -0.035(3) -0.008(3) -0.007(3) C76 0.021(3) 0.067(4) 0.035(3) -0.011(3) 0.006(2) 0.005(3) C77 0.089(5) 0.054(4) 0.037(4) 0.013(3) -0.013(3) 0.012(4) C78 0.171(7) 0.058(4) 0.084(5) -0.007(4) -0.021(5) -0.044(4) C79 0.177(6) 0.086(4) 0.072(4) -0.007(4) 0.001(4) -0.055(4) C80 0.122(5) 0.070(4) 0.095(5) -0.016(4) 0.007(4) -0.042(4) C81 0.085(5) 0.030(3) 0.120(5) -0.012(3) -0.021(4) -0.008(3) C82 0.047(4) 0.074(4) 0.047(4) -0.017(3) 0.003(3) 0.016(3) C83 0.058(5) 0.061(4) 0.088(5) -0.007(4) -0.016(4) 0.019(4) C84 0.094(5) 0.079(4) 0.042(4) -0.004(4) -0.006(4) 0.018(4) C85 0.062(4) 0.063(4) 0.047(4) 0.006(3) 0.002(3) 0.007(3) C86 0.046(4) 0.038(3) 0.035(3) 0.001(3) 0.007(3) 0.006(3) C87 0.041(4) 0.053(4) 0.053(4) -0.005(3) 0.028(3) 0.014(3) C88 0.047(4) 0.052(3) 0.051(4) -0.011(3) 0.010(3) 0.008(3) C89 0.042(3) 0.029(3) 0.046(4) -0.007(3) -0.002(3) -0.010(3) C90 0.042(3) 0.031(3) 0.066(4) -0.012(3) -0.012(3) -0.010(3) C91 0.045(4) 0.040(3) 0.064(4) -0.002(3) 0.012(3) 0.006(3) C92 0.031(3) 0.036(3) 0.062(4) -0.008(3) -0.002(3) -0.010(3) C93 0.067(4) 0.061(4) 0.034(3) 0.004(3) 0.003(3) -0.018(3) C94 0.094(5) 0.073(4) 0.062(4) 0.007(4) -0.016(4) -0.019(4) C95 0.101(5) 0.066(4) 0.043(4) -0.011(3) -0.019(4) 0.003(4) C96 0.047(4) 0.071(4) 0.052(4) -0.009(3) -0.015(3) -0.013(3) C97 0.056(4) 0.110(6) 0.082(5) -0.030(5) -0.002(4) 0.025(4) C98 0.035(4) 0.053(5) 0.103(6) 0.004(4) 0.030(4) 0.019(4) C99 0.045(4) 0.090(5) 0.085(5) -0.055(5) -0.001(4) -0.023(4) C100 0.089(6) 0.108(7) 0.116(8) -0.057(6) 0.029(6) -0.045(5) C101 0.077(6) 0.170(8) 0.065(6) -0.052(6) -0.002(5) -0.018(6) C102 0.050(5) 0.157(8) 0.061(5) 0.035(6) 0.017(4) 0.025(5) C103 0.041(4) 0.112(6) 0.030(4) -0.011(4) -0.015(3) 0.016(4) C104 0.066(4) 0.063(4) 0.077(5) 0.004(4) 0.009(4) -0.009(3) C105 0.021(3) 0.066(4) 0.044(4) -0.009(3) -0.011(3) -0.013(3) C106 0.042(4) 0.033(3) 0.048(4) -0.001(3) -0.010(3) 0.004(3) C107 0.060(4) 0.061(4) 0.047(4) 0.008(4) -0.010(3) 0.000(3) C108 0.051(4) 0.091(5) 0.044(4) -0.031(4) 0.002(3) -0.017(4) C109 0.043(4) 0.094(6) 0.075(5) -0.056(5) -0.002(4) -0.001(4) C110 0.028(3) 0.058(4) 0.067(4) -0.035(4) -0.004(3) 0.003(3) C112 0.060(8) 0.023(5) 0.093(5) -0.019(4) 0.011(5) 0.006(6) C113 0.070(4) 0.048(7) 0.060(5) -0.027(5) 0.024(4) -0.022(4) C114 0.083(6) 0.035(7) 0.105(5) -0.015(4) 0.005(5) -0.007(6) C115 0.064(7) 0.045(6) 0.133(8) 0.000(7) -0.001(7) 0.002(6) C116 0.056(5) 0.045(5) 0.127(11) -0.009(9) 0.036(7) -0.007(4) C117 0.024(7) 0.043(4) 0.132(8) 0.001(6) 0.015(6) 0.002(6) C118 0.060(8) 0.023(5) 0.093(5) -0.019(4) 0.011(5) 0.006(6) C119 0.070(4) 0.048(7) 0.060(5) -0.027(5) 0.024(4) -0.022(4) C120 0.083(6) 0.035(7) 0.105(5) -0.015(4) 0.005(5) -0.007(6) C121 0.064(7) 0.045(6) 0.133(8) 0.000(7) -0.001(7) 0.002(6) C122 0.056(5) 0.045(5) 0.127(11) -0.009(9) 0.036(7) -0.007(4) C123 0.024(7) 0.043(4) 0.132(8) 0.001(6) 0.015(6) 0.002(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 Na1 N9 2.448(3) . ? Na1 N10 2.450(4) . ? Na1 N8 2.458(4) . ? Na1 N7 2.476(3) . ? Na1 C37 3.092(4) . ? Na1 C52 3.109(4) . ? Na2 N13 2.459(4) . ? Na2 N14 2.485(4) . ? Na2 N11 2.492(4) . ? Na2 N12 2.494(4) . ? Na2 C67 3.039(6) . ? Na2 C82 3.095(5) . ? Mg1 N2 2.023(3) . ? Mg1 N3 2.034(3) . ? Mg1 N1 2.040(3) . ? Mg1 Si2 3.1959(18) . ? Mg1 Si5 3.2022(17) . ? Mg1 Si4 3.2067(18) . ? Mg1 Si3 3.2169(18) . ? Mg1 Si1 3.2190(17) . ? Mg1 Si6 3.2321(18) . ? Mg2 N5 2.016(3) . ? Mg2 N6 2.022(3) . ? Mg2 N4 2.028(3) . ? Mg2 Si7 3.1829(19) . ? Mg2 Si12 3.1907(19) . ? Mg2 Si10 3.1933(18) . ? Mg2 Si11 3.1984(18) . ? Mg2 Si9 3.2214(18) . ? Mg2 Si8 3.2214(18) . ? Si1 N1 1.707(3) . ? Si1 C3 1.870(5) . ? Si1 C1 1.880(4) . ? Si1 C2 1.885(4) . ? Si2 N1 1.683(3) . ? Si2 C6 1.872(4) . ? Si2 C4 1.881(4) . ? Si2 C5 1.896(4) . ? Si3 N2 1.705(3) . ? Si3 C9 1.881(4) . ? Si3 C8 1.885(4) . ? Si3 C7 1.888(4) . ? Si4 N2 1.704(3) . ? Si4 C12 1.873(4) . ? Si4 C11 1.885(4) . ? Si4 C10 1.886(4) . ? Si5 N3 1.696(3) . ? Si5 C14 1.865(4) . ? Si5 C15 1.878(4) . ? Si5 C13 1.884(4) . ? Si6 N3 1.702(3) . ? Si6 C17 1.871(4) . ? Si6 C18 1.873(4) . ? Si6 C16 1.874(4) . ? Si7 N4 1.678(3) . ? Si7 C20 1.876(5) . ? Si7 C19 1.882(5) . ? Si7 C21 1.882(5) . ? Si8 N4 1.715(3) . ? Si8 C23 1.865(4) . ? Si8 C24 1.888(5) . ? Si8 C22 1.893(5) . ? Si9 N5 1.699(3) . ? Si9 C25 1.865(4) . ? Si9 C27 1.875(5) . ? Si9 C26 1.886(5) . ? Si10 N5 1.696(3) . ? Si10 C29 1.866(4) . ? Si10 C30 1.876(4) . ? Si10 C28 1.877(5) . ? Si11 N6 1.702(3) . ? Si11 C31 1.884(4) . ? Si11 C33 1.885(4) . ? Si11 C32 1.893(4) . ? Si12 N6 1.686(3) . ? Si12 C36 1.871(5) . ? Si12 C35 1.882(5) . ? Si12 C34 1.889(4) . ? N7 C37 1.475(4) . ? N7 C45 1.475(5) . ? N7 C41 1.479(5) . ? N8 C47 1.468(5) . ? N8 C51 1.471(5) . ? N8 C46 1.484(5) . ? N9 C52 1.473(5) . ? N9 C56 1.482(5) . ? N9 C60 1.502(5) . ? N10 C66 1.463(5) . ? N10 C61 1.496(5) . ? N10 C62 1.506(5) . ? N11 C75 1.439(5) . ? N11 C67 1.481(6) . ? N11 C71 1.511(6) . ? N12 C77 1.484(6) . ? N12 C76 1.507(5) . ? N12 C81 1.510(6) . ? N13 C91 1.447(5) . ? N13 C96 1.494(5) . ? N13 C92 1.497(5) . ? N14 C90 1.462(5) . ? N14 C82 1.475(5) . ? N14 C86 1.490(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10D 0.9800 . ? C10 H10E 0.9800 . ? C10 H10F 0.9800 . ? C11 H11D 0.9800 . ? C11 H11E 0.9800 . ? C11 H11F 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.516(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.520(5) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.508(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.530(5) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.537(5) . ? C41 H41 1.0000 . ? C42 C46 1.523(5) . ? C42 C43 1.529(6) . ? C42 H42 1.0000 . ? C43 C44 1.529(5) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C47 1.524(5) . ? C44 C45 1.533(5) . ? C44 H44 1.0000 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.499(5) . ? C47 H47 1.0000 . ? C48 C49 1.523(5) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.519(5) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.513(5) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.509(5) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.486(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.537(6) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.511(6) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.544(6) . ? C56 H56 1.0000 . ? C57 C61 1.518(5) . ? C57 C58 1.528(5) . ? C57 H57 1.0000 . ? C58 C59 1.510(5) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.508(5) . ? C59 C62 1.524(5) . ? C59 H59 1.0000 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.512(5) . ? C62 H62 1.0000 . ? C63 C64 1.523(5) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.542(5) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.517(5) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.419(6) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.562(8) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.543(7) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.427(6) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.543(6) . ? C71 H71 1.0000 . ? C72 C73 1.483(6) . ? C72 C76 1.496(6) . ? C72 H72 1.0000 . ? C73 C74 1.531(6) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C77 1.522(6) . ? C74 C75 1.542(6) . ? C74 H74 1.0000 . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.463(7) . ? C77 H77 1.0000 . ? C78 C79 1.555(6) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.534(6) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C81 1.536(6) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.503(6) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.534(7) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.531(6) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.494(6) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 C87 1.537(6) . ? C86 H86 1.0000 . ? C87 C91 1.514(6) . ? C87 C88 1.519(6) . ? C87 H87 1.0000 . ? C88 C89 1.507(6) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.531(6) . ? C89 C92 1.542(6) . ? C89 H89 1.0000 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 C93 1.494(5) . ? C92 H92 1.0000 . ? C93 C94 1.536(6) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 C95 1.549(6) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 C96 1.533(6) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C98 1.403(6) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 C103 1.369(7) . ? C98 C99 1.383(7) . ? C99 C100 1.374(8) . ? C99 H99 0.9500 . ? C100 C101 1.349(9) . ? C100 H100 0.9500 . ? C101 C102 1.399(9) . ? C101 H101 0.9500 . ? C102 C103 1.372(7) . ? C102 H102 0.9500 . ? C103 H103 0.9500 . ? C104 C105 1.475(6) . ? C104 H10A 0.9800 . ? C104 H10B 0.9800 . ? C104 H10C 0.9800 . ? C105 C110 1.381(6) . ? C105 C106 1.395(6) . ? C106 C107 1.383(6) . ? C106 H106 0.9500 . ? C107 C108 1.369(7) . ? C107 H107 0.9500 . ? C108 C109 1.381(7) . ? C108 H108 0.9500 . ? C109 C110 1.376(7) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C112 1.473(8) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C112 C113 1.3900 . ? C112 C117 1.3900 . ? C113 C114 1.3900 . ? C113 H113 0.9500 . ? C114 C115 1.3900 . ? C114 H114 0.9500 . ? C115 C116 1.3900 . ? C115 H115 0.9500 . ? C116 C117 1.3900 . ? C116 H116 0.9500 . ? C117 H117 0.9500 . ? C124 C118 1.512(8) . ? C124 H12D 0.9800 . ? C124 H12E 0.9800 . ? C124 H12F 0.9800 . ? C118 C119 1.3900 . ? C118 C123 1.3900 . ? C119 C120 1.3900 . ? C119 H119 0.9500 . ? C120 C121 1.3900 . ? C120 H120 0.9500 . ? C121 C122 1.3900 . ? C121 H121 0.9500 . ? C122 C123 1.3900 . ? C122 H122 0.9500 . ? C123 H123 0.9500 . ? 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 N9 Na1 N10 75.78(12) . . ? N9 Na1 N8 143.56(14) . . ? N10 Na1 N8 118.80(13) . . ? N9 Na1 N7 115.09(12) . . ? N10 Na1 N7 143.60(14) . . ? N8 Na1 N7 74.26(12) . . ? N9 Na1 C37 91.75(12) . . ? N10 Na1 C37 126.10(13) . . ? N8 Na1 C37 102.27(12) . . ? N7 Na1 C37 28.02(10) . . ? N9 Na1 C52 27.61(10) . . ? N10 Na1 C52 103.39(12) . . ? N8 Na1 C52 125.50(13) . . ? N7 Na1 C52 92.12(12) . . ? C37 Na1 C52 75.13(11) . . ? N13 Na2 N14 73.89(13) . . ? N13 Na2 N11 120.26(14) . . ? N14 Na2 N11 125.65(16) . . ? N13 Na2 N12 150.40(16) . . ? N14 Na2 N12 122.57(15) . . ? N11 Na2 N12 72.58(13) . . ? N13 Na2 C67 94.02(14) . . ? N14 Na2 C67 109.65(17) . . ? N11 Na2 C67 28.96(12) . . ? N12 Na2 C67 101.52(14) . . ? N13 Na2 C82 101.87(14) . . ? N14 Na2 C82 28.01(11) . . ? N11 Na2 C82 111.39(15) . . ? N12 Na2 C82 96.58(14) . . ? C67 Na2 C82 109.30(17) . . ? N2 Mg1 N3 121.12(14) . . ? N2 Mg1 N1 119.94(14) . . ? N3 Mg1 N1 118.89(14) . . ? N2 Mg1 Si2 132.70(10) . . ? N3 Mg1 Si2 100.02(10) . . ? N1 Mg1 Si2 27.73(9) . . ? N2 Mg1 Si5 99.87(10) . . ? N3 Mg1 Si5 27.88(9) . . ? N1 Mg1 Si5 134.86(11) . . ? Si2 Mg1 Si5 108.65(5) . . ? N2 Mg1 Si4 27.83(9) . . ? N3 Mg1 Si4 101.41(10) . . ? N1 Mg1 Si4 135.87(11) . . ? Si2 Mg1 Si4 158.34(5) . . ? Si5 Mg1 Si4 89.25(4) . . ? N2 Mg1 Si3 27.60(9) . . ? N3 Mg1 Si3 136.32(10) . . ? N1 Mg1 Si3 99.22(10) . . ? Si2 Mg1 Si3 105.74(5) . . ? Si5 Mg1 Si3 109.07(5) . . ? Si4 Mg1 Si3 55.43(4) . . ? N2 Mg1 Si1 101.63(10) . . ? N3 Mg1 Si1 133.16(11) . . ? N1 Mg1 Si1 27.87(9) . . ? Si2 Mg1 Si1 55.60(4) . . ? Si5 Mg1 Si1 158.50(6) . . ? Si4 Mg1 Si1 109.76(5) . . ? Si3 Mg1 Si1 90.49(5) . . ? N2 Mg1 Si6 136.72(11) . . ? N3 Mg1 Si6 27.26(9) . . ? N1 Mg1 Si6 99.70(10) . . ? Si2 Mg1 Si6 90.50(5) . . ? Si5 Mg1 Si6 55.13(4) . . ? Si4 Mg1 Si6 110.12(5) . . ? Si3 Mg1 Si6 161.02(6) . . ? Si1 Mg1 Si6 107.04(5) . . ? N5 Mg2 N6 118.93(14) . . ? N5 Mg2 N4 119.17(15) . . ? N6 Mg2 N4 121.90(15) . . ? N5 Mg2 Si7 134.06(11) . . ? N6 Mg2 Si7 102.22(10) . . ? N4 Mg2 Si7 27.72(10) . . ? N5 Mg2 Si12 102.84(11) . . ? N6 Mg2 Si12 27.68(9) . . ? N4 Mg2 Si12 131.94(12) . . ? Si7 Mg2 Si12 105.12(5) . . ? N5 Mg2 Si10 27.85(10) . . ? N6 Mg2 Si10 98.22(10) . . ? N4 Mg2 Si10 135.60(11) . . ? Si7 Mg2 Si10 159.52(6) . . ? Si12 Mg2 Si10 92.39(5) . . ? N5 Mg2 Si11 129.24(11) . . ? N6 Mg2 Si11 28.00(9) . . ? N4 Mg2 Si11 105.48(11) . . ? Si7 Mg2 Si11 96.67(5) . . ? Si12 Mg2 Si11 55.68(4) . . ? Si10 Mg2 Si11 102.03(5) . . ? N5 Mg2 Si9 27.18(10) . . ? N6 Mg2 Si9 134.09(11) . . ? N4 Mg2 Si9 99.74(11) . . ? Si7 Mg2 Si9 107.96(5) . . ? Si12 Mg2 Si9 109.30(5) . . ? Si10 Mg2 Si9 55.02(4) . . ? Si11 Mg2 Si9 154.35(6) . . ? N5 Mg2 Si8 100.30(11) . . ? N6 Mg2 Si8 135.38(11) . . ? N4 Mg2 Si8 27.86(10) . . ? Si7 Mg2 Si8 55.57(4) . . ? Si12 Mg2 Si8 156.75(6) . . ? Si10 Mg2 Si8 109.33(5) . . ? Si11 Mg2 Si8 109.77(5) . . ? Si9 Mg2 Si8 90.48(5) . . ? N1 Si1 C3 113.15(19) . . ? N1 Si1 C1 111.18(17) . . ? C3 Si1 C1 105.3(2) . . ? N1 Si1 C2 113.62(18) . . ? C3 Si1 C2 106.4(2) . . ? C1 Si1 C2 106.5(2) . . ? N1 Si1 Mg1 33.97(11) . . ? C3 Si1 Mg1 129.48(16) . . ? C1 Si1 Mg1 77.57(12) . . ? C2 Si1 Mg1 121.29(16) . . ? N1 Si2 C6 110.57(17) . . ? N1 Si2 C4 115.14(18) . . ? C6 Si2 C4 106.59(18) . . ? N1 Si2 C5 114.62(18) . . ? C6 Si2 C5 104.79(19) . . ? C4 Si2 C5 104.3(2) . . ? N1 Si2 Mg1 34.33(11) . . ? C6 Si2 Mg1 76.37(12) . . ? C4 Si2 Mg1 130.66(15) . . ? C5 Si2 Mg1 122.93(15) . . ? N2 Si3 C9 114.75(17) . . ? N2 Si3 C8 113.70(18) . . ? C9 Si3 C8 105.0(2) . . ? N2 Si3 C7 111.07(17) . . ? C9 Si3 C7 104.7(2) . . ? C8 Si3 C7 106.86(19) . . ? N2 Si3 Mg1 33.34(11) . . ? C9 Si3 Mg1 134.60(14) . . ? C8 Si3 Mg1 117.30(15) . . ? C7 Si3 Mg1 78.95(13) . . ? N2 Si4 C12 110.35(18) . . ? N2 Si4 C11 113.81(19) . . ? C12 Si4 C11 107.7(2) . . ? N2 Si4 C10 114.03(18) . . ? C12 Si4 C10 106.5(2) . . ? C11 Si4 C10 103.9(2) . . ? N2 Si4 Mg1 33.66(11) . . ? C12 Si4 Mg1 77.35(13) . . ? C11 Si4 Mg1 120.23(15) . . ? C10 Si4 Mg1 132.51(14) . . ? N3 Si5 C14 113.62(16) . . ? N3 Si5 C15 113.63(18) . . ? C14 Si5 C15 105.73(19) . . ? N3 Si5 C13 112.21(16) . . ? C14 Si5 C13 106.14(18) . . ? C15 Si5 C13 104.8(2) . . ? N3 Si5 Mg1 34.12(11) . . ? C14 Si5 Mg1 115.07(13) . . ? C15 Si5 Mg1 135.89(14) . . ? C13 Si5 Mg1 79.93(12) . . ? N3 Si6 C17 110.81(18) . . ? N3 Si6 C18 114.09(18) . . ? C17 Si6 C18 106.8(2) . . ? N3 Si6 C16 113.19(18) . . ? C17 Si6 C16 106.4(2) . . ? C18 Si6 C16 105.0(2) . . ? N3 Si6 Mg1 33.20(10) . . ? C17 Si6 Mg1 78.56(14) . . ? C18 Si6 Mg1 118.71(14) . . ? C16 Si6 Mg1 132.70(16) . . ? N4 Si7 C20 114.07(19) . . ? N4 Si7 C19 111.67(19) . . ? C20 Si7 C19 104.4(2) . . ? N4 Si7 C21 114.0(2) . . ? C20 Si7 C21 105.8(2) . . ? C19 Si7 C21 106.1(3) . . ? N4 Si7 Mg2 34.19(11) . . ? C20 Si7 Mg2 115.06(15) . . ? C19 Si7 Mg2 79.04(15) . . ? C21 Si7 Mg2 136.22(18) . . ? N4 Si8 C23 112.48(18) . . ? N4 Si8 C24 114.4(2) . . ? C23 Si8 C24 105.4(2) . . ? N4 Si8 C22 112.1(2) . . ? C23 Si8 C22 106.2(2) . . ? C24 Si8 C22 105.6(2) . . ? N4 Si8 Mg2 33.55(11) . . ? C23 Si8 Mg2 79.00(13) . . ? C24 Si8 Mg2 124.58(18) . . ? C22 Si8 Mg2 126.62(18) . . ? N5 Si9 C25 112.85(19) . . ? N5 Si9 C27 113.9(2) . . ? C25 Si9 C27 104.7(2) . . ? N5 Si9 C26 113.02(19) . . ? C25 Si9 C26 106.3(2) . . ? C27 Si9 C26 105.2(2) . . ? N5 Si9 Mg2 32.83(11) . . ? C25 Si9 Mg2 81.61(15) . . ? C27 Si9 Mg2 115.34(17) . . ? C26 Si9 Mg2 135.20(16) . . ? N5 Si10 C29 111.82(17) . . ? N5 Si10 C30 114.57(19) . . ? C29 Si10 C30 104.7(2) . . ? N5 Si10 C28 112.88(19) . . ? C29 Si10 C28 105.1(2) . . ? C30 Si10 C28 107.0(2) . . ? N5 Si10 Mg2 33.74(11) . . ? C29 Si10 Mg2 79.84(13) . . ? C30 Si10 Mg2 115.26(16) . . ? C28 Si10 Mg2 134.69(16) . . ? N6 Si11 C31 110.60(18) . . ? N6 Si11 C33 115.25(19) . . ? C31 Si11 C33 105.5(2) . . ? N6 Si11 C32 114.90(19) . . ? C31 Si11 C32 105.8(2) . . ? C33 Si11 C32 103.9(2) . . ? N6 Si11 Mg2 33.89(10) . . ? C31 Si11 Mg2 76.72(14) . . ? C33 Si11 Mg2 127.64(17) . . ? C32 Si11 Mg2 126.32(15) . . ? N6 Si12 C36 113.8(2) . . ? N6 Si12 C35 114.5(2) . . ? C36 Si12 C35 105.1(3) . . ? N6 Si12 C34 111.86(17) . . ? C36 Si12 C34 105.6(2) . . ? C35 Si12 C34 105.1(2) . . ? N6 Si12 Mg2 33.85(11) . . ? C36 Si12 Mg2 126.41(18) . . ? C35 Si12 Mg2 126.0(2) . . ? C34 Si12 Mg2 78.01(13) . . ? Si2 N1 Si1 123.90(19) . . ? Si2 N1 Mg1 117.94(17) . . ? Si1 N1 Mg1 118.17(18) . . ? Si4 N2 Si3 122.42(19) . . ? Si4 N2 Mg1 118.51(17) . . ? Si3 N2 Mg1 119.05(17) . . ? Si5 N3 Si6 122.42(18) . . ? Si5 N3 Mg1 118.00(17) . . ? Si6 N3 Mg1 119.54(16) . . ? Si7 N4 Si8 123.28(19) . . ? Si7 N4 Mg2 118.09(18) . . ? Si8 N4 Mg2 118.58(18) . . ? Si10 N5 Si9 121.55(19) . . ? Si10 N5 Mg2 118.41(18) . . ? Si9 N5 Mg2 119.99(18) . . ? Si12 N6 Si11 123.41(19) . . ? Si12 N6 Mg2 118.48(18) . . ? Si11 N6 Mg2 118.11(17) . . ? C37 N7 C45 110.8(3) . . ? C37 N7 C41 111.5(3) . . ? C45 N7 C41 115.0(3) . . ? C37 N7 Na1 99.9(2) . . ? C45 N7 Na1 111.7(2) . . ? C41 N7 Na1 106.9(2) . . ? C47 N8 C51 111.0(3) . . ? C47 N8 C46 111.4(3) . . ? C51 N8 C46 107.8(3) . . ? C47 N8 Na1 112.5(2) . . ? C51 N8 Na1 103.1(3) . . ? C46 N8 Na1 110.6(3) . . ? C52 N9 C56 110.5(3) . . ? C52 N9 C60 110.2(3) . . ? C56 N9 C60 113.6(3) . . ? C52 N9 Na1 102.0(2) . . ? C56 N9 Na1 111.0(2) . . ? C60 N9 Na1 108.9(2) . . ? C66 N10 C61 108.2(3) . . ? C66 N10 C62 109.2(3) . . ? C61 N10 C62 109.8(3) . . ? C66 N10 Na1 108.9(3) . . ? C61 N10 Na1 110.3(2) . . ? C62 N10 Na1 110.4(2) . . ? C75 N11 C67 113.2(4) . . ? C75 N11 C71 115.2(4) . . ? C67 N11 C71 109.2(4) . . ? C75 N11 Na2 113.9(3) . . ? C67 N11 Na2 96.5(3) . . ? C71 N11 Na2 107.2(3) . . ? C77 N12 C76 108.9(3) . . ? C77 N12 C81 108.9(4) . . ? C76 N12 C81 106.8(4) . . ? C77 N12 Na2 117.6(3) . . ? C76 N12 Na2 106.5(3) . . ? C81 N12 Na2 107.6(3) . . ? C91 N13 C96 107.8(4) . . ? C91 N13 C92 110.8(4) . . ? C96 N13 C92 108.8(4) . . ? C91 N13 Na2 107.1(3) . . ? C96 N13 Na2 106.0(3) . . ? C92 N13 Na2 116.0(3) . . ? C90 N14 C82 111.5(4) . . ? C90 N14 C86 114.3(4) . . ? C82 N14 C86 110.8(4) . . ? C90 N14 Na2 113.7(3) . . ? C82 N14 Na2 99.7(3) . . ? C86 N14 Na2 105.9(3) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10D 109.5 . . ? Si4 C10 H10E 109.5 . . ? H10D C10 H10E 109.5 . . ? Si4 C10 H10F 109.5 . . ? H10D C10 H10F 109.5 . . ? H10E C10 H10F 109.5 . . ? Si4 C11 H11D 109.5 . . ? Si4 C11 H11E 109.5 . . ? H11D C11 H11E 109.5 . . ? Si4 C11 H11F 109.5 . . ? H11D C11 H11F 109.5 . . ? H11E C11 H11F 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si7 C19 H19A 109.5 . . ? Si7 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si7 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si7 C20 H20A 109.5 . . ? Si7 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si7 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si7 C21 H21A 109.5 . . ? Si7 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si7 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si8 C22 H22A 109.5 . . ? Si8 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si8 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si8 C23 H23A 109.5 . . ? Si8 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si8 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si8 C24 H24A 109.5 . . ? Si8 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? Si8 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Si9 C25 H25A 109.5 . . ? Si9 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si9 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si9 C26 H26A 109.5 . . ? Si9 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si9 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si9 C27 H27A 109.5 . . ? Si9 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si9 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Si10 C28 H28A 109.5 . . ? Si10 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si10 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si10 C29 H29A 109.5 . . ? Si10 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? Si10 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? Si10 C30 H30A 109.5 . . ? Si10 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? Si10 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Si11 C31 H31A 109.5 . . ? Si11 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Si11 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? Si11 C32 H32A 109.5 . . ? Si11 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? Si11 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? Si11 C33 H33A 109.5 . . ? Si11 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si11 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Si12 C34 H34A 109.5 . . ? Si12 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si12 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? Si12 C35 H35A 109.5 . . ? Si12 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? Si12 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si12 C36 H36A 109.5 . . ? Si12 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si12 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N7 C37 C38 116.4(3) . . ? N7 C37 Na1 52.06(17) . . ? C38 C37 Na1 161.6(3) . . ? N7 C37 H37A 108.2 . . ? C38 C37 H37A 108.2 . . ? Na1 C37 H37A 89.9 . . ? N7 C37 H37B 108.2 . . ? C38 C37 H37B 108.2 . . ? Na1 C37 H37B 68.1 . . ? H37A C37 H37B 107.3 . . ? C37 C38 C39 108.6(3) . . ? C37 C38 H38A 110.0 . . ? C39 C38 H38A 110.0 . . ? C37 C38 H38B 110.0 . . ? C39 C38 H38B 110.0 . . ? H38A C38 H38B 108.4 . . ? C40 C39 C38 109.3(4) . . ? C40 C39 H39A 109.8 . . ? C38 C39 H39A 109.8 . . ? C40 C39 H39B 109.8 . . ? C38 C39 H39B 109.8 . . ? H39A C39 H39B 108.3 . . ? C39 C40 C41 113.0(3) . . ? C39 C40 H40A 109.0 . . ? C41 C40 H40A 109.0 . . ? C39 C40 H40B 109.0 . . ? C41 C40 H40B 109.0 . . ? H40A C40 H40B 107.8 . . ? N7 C41 C40 113.7(3) . . ? N7 C41 C42 111.3(3) . . ? C40 C41 C42 111.5(3) . . ? N7 C41 H41 106.6 . . ? C40 C41 H41 106.6 . . ? C42 C41 H41 106.6 . . ? C46 C42 C43 108.2(4) . . ? C46 C42 C41 116.1(4) . . ? C43 C42 C41 111.2(4) . . ? C46 C42 H42 107.0 . . ? C43 C42 H42 107.0 . . ? C41 C42 H42 107.0 . . ? C42 C43 C44 105.5(3) . . ? C42 C43 H43A 110.6 . . ? C44 C43 H43A 110.6 . . ? C42 C43 H43B 110.6 . . ? C44 C43 H43B 110.6 . . ? H43A C43 H43B 108.8 . . ? C47 C44 C43 109.1(4) . . ? C47 C44 C45 116.9(3) . . ? C43 C44 C45 107.7(4) . . ? C47 C44 H44 107.6 . . ? C43 C44 H44 107.6 . . ? C45 C44 H44 107.6 . . ? N7 C45 C44 113.1(3) . . ? N7 C45 H45A 109.0 . . ? C44 C45 H45A 109.0 . . ? N7 C45 H45B 109.0 . . ? C44 C45 H45B 109.0 . . ? H45A C45 H45B 107.8 . . ? N8 C46 C42 112.3(4) . . ? N8 C46 H46A 109.1 . . ? C42 C46 H46A 109.1 . . ? N8 C46 H46B 109.1 . . ? C42 C46 H46B 109.1 . . ? H46A C46 H46B 107.9 . . ? N8 C47 C48 109.3(3) . . ? N8 C47 C44 113.0(4) . . ? C48 C47 C44 114.2(4) . . ? N8 C47 H47 106.6 . . ? C48 C47 H47 106.6 . . ? C44 C47 H47 106.6 . . ? C47 C48 C49 113.1(4) . . ? C47 C48 H48A 109.0 . . ? C49 C48 H48A 109.0 . . ? C47 C48 H48B 109.0 . . ? C49 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? C50 C49 C48 109.2(4) . . ? C50 C49 H49A 109.8 . . ? C48 C49 H49A 109.8 . . ? C50 C49 H49B 109.8 . . ? C48 C49 H49B 109.8 . . ? H49A C49 H49B 108.3 . . ? C51 C50 C49 111.6(4) . . ? C51 C50 H50A 109.3 . . ? C49 C50 H50A 109.3 . . ? C51 C50 H50B 109.3 . . ? C49 C50 H50B 109.3 . . ? H50A C50 H50B 108.0 . . ? N8 C51 C50 110.8(3) . . ? N8 C51 H51A 109.5 . . ? C50 C51 H51A 109.5 . . ? N8 C51 H51B 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 108.1 . . ? N9 C52 C53 117.0(4) . . ? N9 C52 Na1 50.35(18) . . ? C53 C52 Na1 163.2(3) . . ? N9 C52 H52A 108.1 . . ? C53 C52 H52A 108.1 . . ? Na1 C52 H52A 87.7 . . ? N9 C52 H52B 108.1 . . ? C53 C52 H52B 108.1 . . ? Na1 C52 H52B 71.2 . . ? H52A C52 H52B 107.3 . . ? C54 C53 C52 109.3(4) . . ? C54 C53 H53A 109.8 . . ? C52 C53 H53A 109.8 . . ? C54 C53 H53B 109.8 . . ? C52 C53 H53B 109.8 . . ? H53A C53 H53B 108.3 . . ? C53 C54 C55 108.5(4) . . ? C53 C54 H54A 110.0 . . ? C55 C54 H54A 110.0 . . ? C53 C54 H54B 110.0 . . ? C55 C54 H54B 110.0 . . ? H54A C54 H54B 108.4 . . ? C56 C55 C54 112.0(4) . . ? C56 C55 H55A 109.2 . . ? C54 C55 H55A 109.2 . . ? C56 C55 H55B 109.2 . . ? C54 C55 H55B 109.2 . . ? H55A C55 H55B 107.9 . . ? N9 C56 C55 114.5(4) . . ? N9 C56 C57 110.8(4) . . ? C55 C56 C57 110.8(4) . . ? N9 C56 H56 106.7 . . ? C55 C56 H56 106.7 . . ? C57 C56 H56 106.7 . . ? C61 C57 C58 108.4(4) . . ? C61 C57 C56 116.0(4) . . ? C58 C57 C56 110.5(3) . . ? C61 C57 H57 107.2 . . ? C58 C57 H57 107.2 . . ? C56 C57 H57 107.2 . . ? C59 C58 C57 105.9(4) . . ? C59 C58 H58A 110.6 . . ? C57 C58 H58A 110.6 . . ? C59 C58 H58B 110.6 . . ? C57 C58 H58B 110.6 . . ? H58A C58 H58B 108.7 . . ? C60 C59 C58 109.0(4) . . ? C60 C59 C62 117.5(3) . . ? C58 C59 C62 109.0(3) . . ? C60 C59 H59 106.9 . . ? C58 C59 H59 106.9 . . ? C62 C59 H59 106.9 . . ? N9 C60 C59 113.2(3) . . ? N9 C60 H60A 108.9 . . ? C59 C60 H60A 108.9 . . ? N9 C60 H60B 108.9 . . ? C59 C60 H60B 108.9 . . ? H60A C60 H60B 107.8 . . ? N10 C61 C57 114.6(3) . . ? N10 C61 H61A 108.6 . . ? C57 C61 H61A 108.6 . . ? N10 C61 H61B 108.6 . . ? C57 C61 H61B 108.6 . . ? H61A C61 H61B 107.6 . . ? N10 C62 C63 108.0(3) . . ? N10 C62 C59 112.9(4) . . ? C63 C62 C59 114.8(3) . . ? N10 C62 H62 106.9 . . ? C63 C62 H62 106.9 . . ? C59 C62 H62 106.9 . . ? C62 C63 C64 112.8(3) . . ? C62 C63 H63A 109.0 . . ? C64 C63 H63A 109.0 . . ? C62 C63 H63B 109.0 . . ? C64 C63 H63B 109.0 . . ? H63A C63 H63B 107.8 . . ? C63 C64 C65 110.4(4) . . ? C63 C64 H64A 109.6 . . ? C65 C64 H64A 109.6 . . ? C63 C64 H64B 109.6 . . ? C65 C64 H64B 109.6 . . ? H64A C64 H64B 108.1 . . ? C66 C65 C64 111.3(4) . . ? C66 C65 H65A 109.4 . . ? C64 C65 H65A 109.4 . . ? C66 C65 H65B 109.4 . . ? C64 C65 H65B 109.4 . . ? H65A C65 H65B 108.0 . . ? N10 C66 C65 111.4(3) . . ? N10 C66 H66A 109.3 . . ? C65 C66 H66A 109.3 . . ? N10 C66 H66B 109.3 . . ? C65 C66 H66B 109.3 . . ? H66A C66 H66B 108.0 . . ? C68 C67 N11 117.2(5) . . ? C68 C67 Na2 161.6(5) . . ? N11 C67 Na2 54.6(2) . . ? C68 C67 H67A 108.0 . . ? N11 C67 H67A 108.0 . . ? Na2 C67 H67A 64.7 . . ? C68 C67 H67B 108.0 . . ? N11 C67 H67B 108.0 . . ? Na2 C67 H67B 90.4 . . ? H67A C67 H67B 107.2 . . ? C67 C68 C69 110.5(6) . . ? C67 C68 H68A 109.6 . . ? C69 C68 H68A 109.6 . . ? C67 C68 H68B 109.6 . . ? C69 C68 H68B 109.6 . . ? H68A C68 H68B 108.1 . . ? C70 C69 C68 108.6(5) . . ? C70 C69 H69A 110.0 . . ? C68 C69 H69A 110.0 . . ? C70 C69 H69B 110.0 . . ? C68 C69 H69B 110.0 . . ? H69A C69 H69B 108.3 . . ? C71 C70 C69 112.5(5) . . ? C71 C70 H70A 109.1 . . ? C69 C70 H70A 109.1 . . ? C71 C70 H70B 109.1 . . ? C69 C70 H70B 109.1 . . ? H70A C70 H70B 107.8 . . ? C70 C71 N11 117.4(5) . . ? C70 C71 C72 113.4(4) . . ? N11 C71 C72 109.3(4) . . ? C70 C71 H71 105.2 . . ? N11 C71 H71 105.2 . . ? C72 C71 H71 105.2 . . ? C73 C72 C76 109.2(4) . . ? C73 C72 C71 111.1(4) . . ? C76 C72 C71 115.4(4) . . ? C73 C72 H72 106.9 . . ? C76 C72 H72 106.9 . . ? C71 C72 H72 106.9 . . ? C72 C73 C74 106.4(4) . . ? C72 C73 H73A 110.4 . . ? C74 C73 H73A 110.4 . . ? C72 C73 H73B 110.4 . . ? C74 C73 H73B 110.4 . . ? H73A C73 H73B 108.6 . . ? C77 C74 C73 108.0(4) . . ? C77 C74 C75 115.4(5) . . ? C73 C74 C75 109.3(4) . . ? C77 C74 H74 108.0 . . ? C73 C74 H74 108.0 . . ? C75 C74 H74 108.0 . . ? N11 C75 C74 113.5(4) . . ? N11 C75 H75A 108.9 . . ? C74 C75 H75A 108.9 . . ? N11 C75 H75B 108.9 . . ? C74 C75 H75B 108.9 . . ? H75A C75 H75B 107.7 . . ? C72 C76 N12 114.7(4) . . ? C72 C76 H76A 108.6 . . ? N12 C76 H76A 108.6 . . ? C72 C76 H76B 108.6 . . ? N12 C76 H76B 108.6 . . ? H76A C76 H76B 107.6 . . ? C78 C77 N12 112.0(5) . . ? C78 C77 C74 112.6(5) . . ? N12 C77 C74 112.7(4) . . ? C78 C77 H77 106.3 . . ? N12 C77 H77 106.3 . . ? C74 C77 H77 106.3 . . ? C77 C78 C79 110.6(6) . . ? C77 C78 H78A 109.5 . . ? C79 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? C79 C78 H78B 109.5 . . ? H78A C78 H78B 108.1 . . ? C80 C79 C78 108.0(5) . . ? C80 C79 H79A 110.1 . . ? C78 C79 H79A 110.1 . . ? C80 C79 H79B 110.1 . . ? C78 C79 H79B 110.1 . . ? H79A C79 H79B 108.4 . . ? C79 C80 C81 113.2(5) . . ? C79 C80 H80A 108.9 . . ? C81 C80 H80A 108.9 . . ? C79 C80 H80B 108.9 . . ? C81 C80 H80B 108.9 . . ? H80A C80 H80B 107.7 . . ? N12 C81 C80 108.6(5) . . ? N12 C81 H81A 110.0 . . ? C80 C81 H81A 110.0 . . ? N12 C81 H81B 110.0 . . ? C80 C81 H81B 110.0 . . ? H81A C81 H81B 108.4 . . ? N14 C82 C83 116.3(4) . . ? N14 C82 Na2 52.3(2) . . ? C83 C82 Na2 160.7(4) . . ? N14 C82 H82A 108.2 . . ? C83 C82 H82A 108.2 . . ? Na2 C82 H82A 90.9 . . ? N14 C82 H82B 108.2 . . ? C83 C82 H82B 108.2 . . ? Na2 C82 H82B 67.1 . . ? H82A C82 H82B 107.4 . . ? C82 C83 C84 109.4(4) . . ? C82 C83 H83A 109.8 . . ? C84 C83 H83A 109.8 . . ? C82 C83 H83B 109.8 . . ? C84 C83 H83B 109.8 . . ? H83A C83 H83B 108.2 . . ? C85 C84 C83 108.2(4) . . ? C85 C84 H84A 110.1 . . ? C83 C84 H84A 110.1 . . ? C85 C84 H84B 110.1 . . ? C83 C84 H84B 110.1 . . ? H84A C84 H84B 108.4 . . ? C86 C85 C84 113.1(4) . . ? C86 C85 H85A 109.0 . . ? C84 C85 H85A 109.0 . . ? C86 C85 H85B 109.0 . . ? C84 C85 H85B 109.0 . . ? H85A C85 H85B 107.8 . . ? N14 C86 C85 114.6(4) . . ? N14 C86 C87 111.1(4) . . ? C85 C86 C87 112.3(4) . . ? N14 C86 H86 106.1 . . ? C85 C86 H86 106.1 . . ? C87 C86 H86 106.1 . . ? C91 C87 C88 108.7(4) . . ? C91 C87 C86 116.4(4) . . ? C88 C87 C86 108.9(4) . . ? C91 C87 H87 107.5 . . ? C88 C87 H87 107.5 . . ? C86 C87 H87 107.5 . . ? C89 C88 C87 106.1(4) . . ? C89 C88 H88A 110.5 . . ? C87 C88 H88A 110.5 . . ? C89 C88 H88B 110.5 . . ? C87 C88 H88B 110.5 . . ? H88A C88 H88B 108.7 . . ? C88 C89 C90 109.5(4) . . ? C88 C89 C92 109.5(4) . . ? C90 C89 C92 115.1(4) . . ? C88 C89 H89 107.5 . . ? C90 C89 H89 107.5 . . ? C92 C89 H89 107.5 . . ? N14 C90 C89 113.2(4) . . ? N14 C90 H90A 108.9 . . ? C89 C90 H90A 108.9 . . ? N14 C90 H90B 108.9 . . ? C89 C90 H90B 108.9 . . ? H90A C90 H90B 107.7 . . ? N13 C91 C87 115.0(4) . . ? N13 C91 H91A 108.5 . . ? C87 C91 H91A 108.5 . . ? N13 C91 H91B 108.5 . . ? C87 C91 H91B 108.5 . . ? H91A C91 H91B 107.5 . . ? C93 C92 N13 110.5(4) . . ? C93 C92 C89 114.1(4) . . ? N13 C92 C89 111.7(4) . . ? C93 C92 H92 106.7 . . ? N13 C92 H92 106.7 . . ? C89 C92 H92 106.7 . . ? C92 C93 C94 111.5(4) . . ? C92 C93 H93A 109.3 . . ? C94 C93 H93A 109.3 . . ? C92 C93 H93B 109.3 . . ? C94 C93 H93B 109.3 . . ? H93A C93 H93B 108.0 . . ? C93 C94 C95 107.9(4) . . ? C93 C94 H94A 110.1 . . ? C95 C94 H94A 110.1 . . ? C93 C94 H94B 110.1 . . ? C95 C94 H94B 110.1 . . ? H94A C94 H94B 108.4 . . ? C96 C95 C94 111.9(4) . . ? C96 C95 H95A 109.2 . . ? C94 C95 H95A 109.2 . . ? C96 C95 H95B 109.2 . . ? C94 C95 H95B 109.2 . . ? H95A C95 H95B 107.9 . . ? N13 C96 C95 109.5(4) . . ? N13 C96 H96A 109.8 . . ? C95 C96 H96A 109.8 . . ? N13 C96 H96B 109.8 . . ? C95 C96 H96B 109.8 . . ? H96A C96 H96B 108.2 . . ? C98 C97 H97A 109.5 . . ? C98 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C98 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C103 C98 C99 119.1(6) . . ? C103 C98 C97 121.0(7) . . ? C99 C98 C97 119.8(7) . . ? C100 C99 C98 119.3(7) . . ? C100 C99 H99 120.3 . . ? C98 C99 H99 120.3 . . ? C101 C100 C99 123.4(8) . . ? C101 C100 H100 118.3 . . ? C99 C100 H100 118.3 . . ? C100 C101 C102 116.2(8) . . ? C100 C101 H101 121.9 . . ? C102 C101 H101 121.9 . . ? C103 C102 C101 121.9(7) . . ? C103 C102 H102 119.1 . . ? C101 C102 H102 119.1 . . ? C98 C103 C102 120.0(6) . . ? C98 C103 H103 120.0 . . ? C102 C103 H103 120.0 . . ? C105 C104 H10A 109.5 . . ? C105 C104 H10B 109.5 . . ? H10A C104 H10B 109.5 . . ? C105 C104 H10C 109.5 . . ? H10A C104 H10C 109.5 . . ? H10B C104 H10C 109.5 . . ? C110 C105 C106 118.2(5) . . ? C110 C105 C104 121.7(6) . . ? C106 C105 C104 120.1(5) . . ? C107 C106 C105 119.9(5) . . ? C107 C106 H106 120.1 . . ? C105 C106 H106 120.1 . . ? C108 C107 C106 121.0(5) . . ? C108 C107 H107 119.5 . . ? C106 C107 H107 119.5 . . ? C107 C108 C109 119.5(6) . . ? C107 C108 H108 120.3 . . ? C109 C108 H108 120.3 . . ? C110 C109 C108 119.7(6) . . ? C110 C109 H109 120.1 . . ? C108 C109 H109 120.1 . . ? C109 C110 C105 121.6(6) . . ? C109 C110 H110 119.2 . . ? C105 C110 H110 119.2 . . ? C113 C112 C117 120.0 . . ? C113 C112 C111 117.3(9) . . ? C117 C112 C111 122.5(9) . . ? C114 C113 C112 120.0 . . ? C114 C113 H113 120.0 . . ? C112 C113 H113 120.0 . . ? C115 C114 C113 120.0 . . ? C115 C114 H114 120.0 . . ? C113 C114 H114 120.0 . . ? C114 C115 C116 120.0 . . ? C114 C115 H115 120.0 . . ? C116 C115 H115 120.0 . . ? C117 C116 C115 120.0 . . ? C117 C116 H116 120.0 . . ? C115 C116 H116 120.0 . . ? C116 C117 C112 120.0 . . ? C116 C117 H117 120.0 . . ? C112 C117 H117 120.0 . . ? C118 C124 H12D 109.5 . . ? C118 C124 H12E 109.5 . . ? H12D C124 H12E 109.5 . . ? C118 C124 H12F 109.5 . . ? H12D C124 H12F 109.5 . . ? H12E C124 H12F 109.5 . . ? C119 C118 C123 120.0 . . ? C119 C118 C124 119.0(9) . . ? C123 C118 C124 121.0(9) . . ? C120 C119 C118 120.0 . . ? C120 C119 H119 120.0 . . ? C118 C119 H119 120.0 . . ? C119 C120 C121 120.0 . . ? C119 C120 H120 120.0 . . ? C121 C120 H120 120.0 . . ? C122 C121 C120 120.0 . . ? C122 C121 H121 120.0 . . ? C120 C121 H121 120.0 . . ? C121 C122 C123 120.0 . . ? C121 C122 H122 120.0 . . ? C123 C122 H122 120.0 . . ? C122 C123 C118 120.0 . . ? C122 C123 H123 120.0 . . ? C118 C123 H123 120.0 . . ? 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 -134.5(2) . . . . ? N3 Mg1 Si1 N1 69.1(2) . . . . ? Si2 Mg1 Si1 N1 -0.24(19) . . . . ? Si5 Mg1 Si1 N1 46.9(2) . . . . ? Si4 Mg1 Si1 N1 -162.2(2) . . . . ? Si3 Mg1 Si1 N1 -109.08(19) . . . . ? Si6 Mg1 Si1 N1 78.3(2) . . . . ? N2 Mg1 Si1 C3 153.6(2) . . . . ? N3 Mg1 Si1 C3 -2.8(3) . . . . ? N1 Mg1 Si1 C3 -71.9(3) . . . . ? Si2 Mg1 Si1 C3 -72.1(2) . . . . ? Si5 Mg1 Si1 C3 -25.0(3) . . . . ? Si4 Mg1 Si1 C3 125.9(2) . . . . ? Si3 Mg1 Si1 C3 179.0(2) . . . . ? Si6 Mg1 Si1 C3 6.4(2) . . . . ? N2 Mg1 Si1 C1 53.84(17) . . . . ? N3 Mg1 Si1 C1 -102.54(19) . . . . ? N1 Mg1 Si1 C1 -171.6(2) . . . . ? Si2 Mg1 Si1 C1 -171.88(15) . . . . ? Si5 Mg1 Si1 C1 -124.8(2) . . . . ? Si4 Mg1 Si1 C1 26.15(15) . . . . ? Si3 Mg1 Si1 C1 79.29(14) . . . . ? Si6 Mg1 Si1 C1 -93.35(15) . . . . ? N2 Mg1 Si1 C2 -48.1(2) . . . . ? N3 Mg1 Si1 C2 155.5(2) . . . . ? N1 Mg1 Si1 C2 86.4(3) . . . . ? Si2 Mg1 Si1 C2 86.16(18) . . . . ? Si5 Mg1 Si1 C2 133.3(2) . . . . ? Si4 Mg1 Si1 C2 -75.82(19) . . . . ? Si3 Mg1 Si1 C2 -22.68(19) . . . . ? Si6 Mg1 Si1 C2 164.69(18) . . . . ? N2 Mg1 Si2 N1 72.8(2) . . . . ? N3 Mg1 Si2 N1 -135.9(2) . . . . ? Si5 Mg1 Si2 N1 -163.3(2) . . . . ? Si4 Mg1 Si2 N1 52.3(2) . . . . ? Si3 Mg1 Si2 N1 79.74(19) . . . . ? Si1 Mg1 Si2 N1 0.24(19) . . . . ? Si6 Mg1 Si2 N1 -110.20(19) . . . . ? N2 Mg1 Si2 C6 -102.14(19) . . . . ? N3 Mg1 Si2 C6 49.16(16) . . . . ? N1 Mg1 Si2 C6 -175.0(2) . . . . ? Si5 Mg1 Si2 C6 21.74(14) . . . . ? Si4 Mg1 Si2 C6 -122.61(18) . . . . ? Si3 Mg1 Si2 C6 -95.21(13) . . . . ? Si1 Mg1 Si2 C6 -174.72(14) . . . . ? Si6 Mg1 Si2 C6 74.84(13) . . . . ? N2 Mg1 Si2 C4 -1.8(2) . . . . ? N3 Mg1 Si2 C4 149.47(19) . . . . ? N1 Mg1 Si2 C4 -74.6(3) . . . . ? Si5 Mg1 Si2 C4 122.05(18) . . . . ? Si4 Mg1 Si2 C4 -22.3(2) . . . . ? Si3 Mg1 Si2 C4 5.09(18) . . . . ? Si1 Mg1 Si2 C4 -74.41(18) . . . . ? Si6 Mg1 Si2 C4 175.15(17) . . . . ? N2 Mg1 Si2 C5 158.9(2) . . . . ? N3 Mg1 Si2 C5 -49.81(19) . . . . ? N1 Mg1 Si2 C5 86.1(3) . . . . ? Si5 Mg1 Si2 C5 -77.22(17) . . . . ? Si4 Mg1 Si2 C5 138.4(2) . . . . ? Si3 Mg1 Si2 C5 165.82(16) . . . . ? Si1 Mg1 Si2 C5 86.32(17) . . . . ? Si6 Mg1 Si2 C5 -24.13(17) . . . . ? N3 Mg1 Si3 N2 67.2(2) . . . . ? N1 Mg1 Si3 N2 -141.3(2) . . . . ? Si2 Mg1 Si3 N2 -169.0(2) . . . . ? Si5 Mg1 Si3 N2 74.3(2) . . . . ? Si4 Mg1 Si3 N2 -0.88(19) . . . . ? Si1 Mg1 Si3 N2 -114.7(2) . . . . ? Si6 Mg1 Si3 N2 43.1(2) . . . . ? N2 Mg1 Si3 C9 -64.6(3) . . . . ? N3 Mg1 Si3 C9 2.6(3) . . . . ? N1 Mg1 Si3 C9 154.1(2) . . . . ? Si2 Mg1 Si3 C9 126.4(2) . . . . ? Si5 Mg1 Si3 C9 9.8(2) . . . . ? Si4 Mg1 Si3 C9 -65.5(2) . . . . ? Si1 Mg1 Si3 C9 -179.3(2) . . . . ? Si6 Mg1 Si3 C9 -21.5(3) . . . . ? N2 Mg1 Si3 C8 92.2(3) . . . . ? N3 Mg1 Si3 C8 159.4(2) . . . . ? N1 Mg1 Si3 C8 -49.13(19) . . . . ? Si2 Mg1 Si3 C8 -76.77(17) . . . . ? Si5 Mg1 Si3 C8 166.55(16) . . . . ? Si4 Mg1 Si3 C8 91.33(17) . . . . ? Si1 Mg1 Si3 C8 -22.54(17) . . . . ? Si6 Mg1 Si3 C8 135.3(2) . . . . ? N2 Mg1 Si3 C7 -164.4(2) . . . . ? N3 Mg1 Si3 C7 -97.21(19) . . . . ? N1 Mg1 Si3 C7 54.27(16) . . . . ? Si2 Mg1 Si3 C7 26.63(14) . . . . ? Si5 Mg1 Si3 C7 -90.04(14) . . . . ? Si4 Mg1 Si3 C7 -165.27(14) . . . . ? Si1 Mg1 Si3 C7 80.86(13) . . . . ? Si6 Mg1 Si3 C7 -121.3(2) . . . . ? N3 Mg1 Si4 N2 -138.3(2) . . . . ? N1 Mg1 Si4 N2 65.4(2) . . . . ? Si2 Mg1 Si4 N2 33.4(2) . . . . ? Si5 Mg1 Si4 N2 -113.1(2) . . . . ? Si3 Mg1 Si4 N2 0.87(19) . . . . ? Si1 Mg1 Si4 N2 77.2(2) . . . . ? Si6 Mg1 Si4 N2 -165.2(2) . . . . ? N2 Mg1 Si4 C12 -168.5(2) . . . . ? N3 Mg1 Si4 C12 53.15(16) . . . . ? N1 Mg1 Si4 C12 -103.17(19) . . . . ? Si2 Mg1 Si4 C12 -135.12(19) . . . . ? Si5 Mg1 Si4 C12 78.40(14) . . . . ? Si3 Mg1 Si4 C12 -167.66(15) . . . . ? Si1 Mg1 Si4 C12 -91.34(14) . . . . ? Si6 Mg1 Si4 C12 26.26(14) . . . . ? N2 Mg1 Si4 C11 88.2(3) . . . . ? N3 Mg1 Si4 C11 -50.2(2) . . . . ? N1 Mg1 Si4 C11 153.5(2) . . . . ? Si2 Mg1 Si4 C11 121.6(2) . . . . ? Si5 Mg1 Si4 C11 -24.91(18) . . . . ? Si3 Mg1 Si4 C11 89.03(18) . . . . ? Si1 Mg1 Si4 C11 165.35(17) . . . . ? Si6 Mg1 Si4 C11 -77.05(18) . . . . ? N2 Mg1 Si4 C10 -67.7(3) . . . . ? N3 Mg1 Si4 C10 154.0(2) . . . . ? N1 Mg1 Si4 C10 -2.3(3) . . . . ? Si2 Mg1 Si4 C10 -34.3(3) . . . . ? Si5 Mg1 Si4 C10 179.3(2) . . . . ? Si3 Mg1 Si4 C10 -66.8(2) . . . . ? Si1 Mg1 Si4 C10 9.5(2) . . . . ? Si6 Mg1 Si4 C10 127.1(2) . . . . ? N2 Mg1 Si5 N3 -142.5(2) . . . . ? N1 Mg1 Si5 N3 64.9(2) . . . . ? Si2 Mg1 Si5 N3 75.81(19) . . . . ? Si4 Mg1 Si5 N3 -116.61(19) . . . . ? Si3 Mg1 Si5 N3 -169.38(19) . . . . ? Si1 Mg1 Si5 N3 36.2(2) . . . . ? Si6 Mg1 Si5 N3 -1.24(18) . . . . ? N2 Mg1 Si5 C14 -46.83(18) . . . . ? N3 Mg1 Si5 C14 95.6(2) . . . . ? N1 Mg1 Si5 C14 160.6(2) . . . . ? Si2 Mg1 Si5 C14 171.44(15) . . . . ? Si4 Mg1 Si5 C14 -20.98(15) . . . . ? Si3 Mg1 Si5 C14 -73.76(15) . . . . ? Si1 Mg1 Si5 C14 131.8(2) . . . . ? Si6 Mg1 Si5 C14 94.38(15) . . . . ? N2 Mg1 Si5 C15 157.3(2) . . . . ? N3 Mg1 Si5 C15 -60.3(3) . . . . ? N1 Mg1 Si5 C15 4.7(3) . . . . ? Si2 Mg1 Si5 C15 15.5(2) . . . . ? Si4 Mg1 Si5 C15 -176.9(2) . . . . ? Si3 Mg1 Si5 C15 130.3(2) . . . . ? Si1 Mg1 Si5 C15 -24.1(3) . . . . ? Si6 Mg1 Si5 C15 -61.5(2) . . . . ? N2 Mg1 Si5 C13 56.39(16) . . . . ? N3 Mg1 Si5 C13 -161.2(2) . . . . ? N1 Mg1 Si5 C13 -96.21(19) . . . . ? Si2 Mg1 Si5 C13 -85.34(14) . . . . ? Si4 Mg1 Si5 C13 82.24(14) . . . . ? Si3 Mg1 Si5 C13 29.47(14) . . . . ? Si1 Mg1 Si5 C13 -124.97(19) . . . . ? Si6 Mg1 Si5 C13 -162.39(14) . . . . ? N2 Mg1 Si6 N3 65.5(2) . . . . ? N1 Mg1 Si6 N3 -137.6(2) . . . . ? Si2 Mg1 Si6 N3 -111.30(19) . . . . ? Si5 Mg1 Si6 N3 1.27(19) . . . . ? Si4 Mg1 Si6 N3 75.47(19) . . . . ? Si3 Mg1 Si6 N3 38.0(2) . . . . ? Si1 Mg1 Si6 N3 -165.3(2) . . . . ? N2 Mg1 Si6 C17 -100.8(2) . . . . ? N3 Mg1 Si6 C17 -166.2(3) . . . . ? N1 Mg1 Si6 C17 56.16(18) . . . . ? Si2 Mg1 Si6 C17 82.46(16) . . . . ? Si5 Mg1 Si6 C17 -164.98(16) . . . . ? Si4 Mg1 Si6 C17 -90.78(16) . . . . ? Si3 Mg1 Si6 C17 -128.3(2) . . . . ? Si1 Mg1 Si6 C17 28.49(16) . . . . ? N2 Mg1 Si6 C18 156.2(2) . . . . ? N3 Mg1 Si6 C18 90.7(2) . . . . ? N1 Mg1 Si6 C18 -46.86(19) . . . . ? Si2 Mg1 Si6 C18 -20.56(16) . . . . ? Si5 Mg1 Si6 C18 92.01(16) . . . . ? Si4 Mg1 Si6 C18 166.21(16) . . . . ? Si3 Mg1 Si6 C18 128.7(2) . . . . ? Si1 Mg1 Si6 C18 -74.52(16) . . . . ? N2 Mg1 Si6 C16 1.0(3) . . . . ? N3 Mg1 Si6 C16 -64.4(3) . . . . ? N1 Mg1 Si6 C16 158.0(2) . . . . ? Si2 Mg1 Si6 C16 -175.73(19) . . . . ? Si5 Mg1 Si6 C16 -63.16(19) . . . . ? Si4 Mg1 Si6 C16 11.0(2) . . . . ? Si3 Mg1 Si6 C16 -26.5(3) . . . . ? Si1 Mg1 Si6 C16 130.31(19) . . . . ? N5 Mg2 Si7 N4 -67.4(2) . . . . ? N6 Mg2 Si7 N4 138.6(2) . . . . ? Si12 Mg2 Si7 N4 167.0(2) . . . . ? Si10 Mg2 Si7 N4 -45.1(3) . . . . ? Si11 Mg2 Si7 N4 110.8(2) . . . . ? Si9 Mg2 Si7 N4 -76.4(2) . . . . ? Si8 Mg2 Si7 N4 1.4(2) . . . . ? N5 Mg2 Si7 C20 -163.9(2) . . . . ? N6 Mg2 Si7 C20 42.1(2) . . . . ? N4 Mg2 Si7 C20 -96.5(3) . . . . ? Si12 Mg2 Si7 C20 70.49(18) . . . . ? Si10 Mg2 Si7 C20 -141.6(2) . . . . ? Si11 Mg2 Si7 C20 14.30(18) . . . . ? Si9 Mg2 Si7 C20 -172.92(17) . . . . ? Si8 Mg2 Si7 C20 -95.13(17) . . . . ? N5 Mg2 Si7 C19 95.2(2) . . . . ? N6 Mg2 Si7 C19 -58.7(2) . . . . ? N4 Mg2 Si7 C19 162.6(3) . . . . ? Si12 Mg2 Si7 C19 -30.39(18) . . . . ? Si10 Mg2 Si7 C19 117.5(2) . . . . ? Si11 Mg2 Si7 C19 -86.58(18) . . . . ? Si9 Mg2 Si7 C19 86.20(18) . . . . ? Si8 Mg2 Si7 C19 163.99(18) . . . . ? N5 Mg2 Si7 C21 -6.7(3) . . . . ? N6 Mg2 Si7 C21 -160.6(3) . . . . ? N4 Mg2 Si7 C21 60.7(3) . . . . ? Si12 Mg2 Si7 C21 -132.3(3) . . . . ? Si10 Mg2 Si7 C21 15.6(3) . . . . ? Si11 Mg2 Si7 C21 171.5(3) . . . . ? Si9 Mg2 Si7 C21 -15.7(3) . . . . ? Si8 Mg2 Si7 C21 62.1(3) . . . . ? N5 Mg2 Si8 N4 135.7(2) . . . . ? N6 Mg2 Si8 N4 -72.1(2) . . . . ? Si7 Mg2 Si8 N4 -1.4(2) . . . . ? Si12 Mg2 Si8 N4 -38.8(2) . . . . ? Si10 Mg2 Si8 N4 163.0(2) . . . . ? Si11 Mg2 Si8 N4 -85.8(2) . . . . ? Si9 Mg2 Si8 N4 110.2(2) . . . . ? N5 Mg2 Si8 C23 -47.87(18) . . . . ? N6 Mg2 Si8 C23 104.3(2) . . . . ? N4 Mg2 Si8 C23 176.4(3) . . . . ? Si7 Mg2 Si8 C23 175.04(16) . . . . ? Si12 Mg2 Si8 C23 137.6(2) . . . . ? Si10 Mg2 Si8 C23 -20.56(16) . . . . ? Si11 Mg2 Si8 C23 90.59(16) . . . . ? Si9 Mg2 Si8 C23 -73.36(16) . . . . ? N5 Mg2 Si8 C24 53.3(2) . . . . ? N6 Mg2 Si8 C24 -154.5(3) . . . . ? N4 Mg2 Si8 C24 -82.4(3) . . . . ? Si7 Mg2 Si8 C24 -83.7(2) . . . . ? Si12 Mg2 Si8 C24 -121.1(2) . . . . ? Si10 Mg2 Si8 C24 80.6(2) . . . . ? Si11 Mg2 Si8 C24 -168.2(2) . . . . ? Si9 Mg2 Si8 C24 27.8(2) . . . . ? N5 Mg2 Si8 C22 -150.0(2) . . . . ? N6 Mg2 Si8 C22 2.1(3) . . . . ? N4 Mg2 Si8 C22 74.3(3) . . . . ? Si7 Mg2 Si8 C22 72.9(2) . . . . ? Si12 Mg2 Si8 C22 35.5(3) . . . . ? Si10 Mg2 Si8 C22 -122.7(2) . . . . ? Si11 Mg2 Si8 C22 -11.6(2) . . . . ? Si9 Mg2 Si8 C22 -175.5(2) . . . . ? N6 Mg2 Si9 N5 -65.7(2) . . . . ? N4 Mg2 Si9 N5 138.4(2) . . . . ? Si7 Mg2 Si9 N5 165.7(2) . . . . ? Si12 Mg2 Si9 N5 -80.4(2) . . . . ? Si10 Mg2 Si9 N5 -1.4(2) . . . . ? Si11 Mg2 Si9 N5 -31.0(2) . . . . ? Si8 Mg2 Si9 N5 112.0(2) . . . . ? N5 Mg2 Si9 C25 162.3(3) . . . . ? N6 Mg2 Si9 C25 96.6(2) . . . . ? N4 Mg2 Si9 C25 -59.27(18) . . . . ? Si7 Mg2 Si9 C25 -31.97(16) . . . . ? Si12 Mg2 Si9 C25 81.87(15) . . . . ? Si10 Mg2 Si9 C25 160.85(16) . . . . ? Si11 Mg2 Si9 C25 131.27(18) . . . . ? Si8 Mg2 Si9 C25 -85.69(15) . . . . ? N5 Mg2 Si9 C27 -95.3(3) . . . . ? N6 Mg2 Si9 C27 -161.0(2) . . . . ? N4 Mg2 Si9 C27 43.1(2) . . . . ? Si7 Mg2 Si9 C27 70.41(18) . . . . ? Si12 Mg2 Si9 C27 -175.76(18) . . . . ? Si10 Mg2 Si9 C27 -96.78(18) . . . . ? Si11 Mg2 Si9 C27 -126.4(2) . . . . ? Si8 Mg2 Si9 C27 16.68(18) . . . . ? N5 Mg2 Si9 C26 57.5(3) . . . . ? N6 Mg2 Si9 C26 -8.2(3) . . . . ? N4 Mg2 Si9 C26 -164.1(2) . . . . ? Si7 Mg2 Si9 C26 -136.8(2) . . . . ? Si12 Mg2 Si9 C26 -22.9(2) . . . . ? Si10 Mg2 Si9 C26 56.0(2) . . . . ? Si11 Mg2 Si9 C26 26.5(3) . . . . ? Si8 Mg2 Si9 C26 169.5(2) . . . . ? N6 Mg2 Si10 N5 140.6(2) . . . . ? N4 Mg2 Si10 N5 -63.8(2) . . . . ? Si7 Mg2 Si10 N5 -35.7(2) . . . . ? Si12 Mg2 Si10 N5 113.4(2) . . . . ? Si11 Mg2 Si10 N5 168.8(2) . . . . ? Si9 Mg2 Si10 N5 1.41(19) . . . . ? Si8 Mg2 Si10 N5 -75.0(2) . . . . ? N5 Mg2 Si10 C29 161.5(3) . . . . ? N6 Mg2 Si10 C29 -57.89(17) . . . . ? N4 Mg2 Si10 C29 97.7(2) . . . . ? Si7 Mg2 Si10 C29 125.9(2) . . . . ? Si12 Mg2 Si10 C29 -85.07(15) . . . . ? Si11 Mg2 Si10 C29 -29.69(15) . . . . ? Si9 Mg2 Si10 C29 162.93(15) . . . . ? Si8 Mg2 Si10 C29 86.49(15) . . . . ? N5 Mg2 Si10 C30 -97.0(3) . . . . ? N6 Mg2 Si10 C30 43.6(2) . . . . ? N4 Mg2 Si10 C30 -160.7(2) . . . . ? Si7 Mg2 Si10 C30 -132.6(2) . . . . ? Si12 Mg2 Si10 C30 16.45(18) . . . . ? Si11 Mg2 Si10 C30 71.83(18) . . . . ? Si9 Mg2 Si10 C30 -95.56(18) . . . . ? Si8 Mg2 Si10 C30 -171.99(17) . . . . ? N5 Mg2 Si10 C28 60.2(3) . . . . ? N6 Mg2 Si10 C28 -159.2(2) . . . . ? N4 Mg2 Si10 C28 -3.6(3) . . . . ? Si7 Mg2 Si10 C28 24.6(3) . . . . ? Si12 Mg2 Si10 C28 173.6(2) . . . . ? Si11 Mg2 Si10 C28 -131.0(2) . . . . ? Si9 Mg2 Si10 C28 61.6(2) . . . . ? Si8 Mg2 Si10 C28 -14.8(2) . . . . ? N5 Mg2 Si11 N6 -78.1(2) . . . . ? N4 Mg2 Si11 N6 130.3(2) . . . . ? Si7 Mg2 Si11 N6 103.5(2) . . . . ? Si12 Mg2 Si11 N6 -0.3(2) . . . . ? Si10 Mg2 Si11 N6 -84.9(2) . . . . ? Si9 Mg2 Si11 N6 -60.4(2) . . . . ? Si8 Mg2 Si11 N6 159.3(2) . . . . ? N5 Mg2 Si11 C31 100.89(19) . . . . ? N6 Mg2 Si11 C31 179.0(2) . . . . ? N4 Mg2 Si11 C31 -50.64(17) . . . . ? Si7 Mg2 Si11 C31 -77.46(14) . . . . ? Si12 Mg2 Si11 C31 178.77(15) . . . . ? Si10 Mg2 Si11 C31 94.16(14) . . . . ? Si9 Mg2 Si11 C31 118.58(18) . . . . ? Si8 Mg2 Si11 C31 -21.71(14) . . . . ? N5 Mg2 Si11 C33 1.4(3) . . . . ? N6 Mg2 Si11 C33 79.5(3) . . . . ? N4 Mg2 Si11 C33 -150.2(2) . . . . ? Si7 Mg2 Si11 C33 -177.0(2) . . . . ? Si12 Mg2 Si11 C33 79.3(2) . . . . ? Si10 Mg2 Si11 C33 -5.4(2) . . . . ? Si9 Mg2 Si11 C33 19.1(3) . . . . ? Si8 Mg2 Si11 C33 -121.2(2) . . . . ? N5 Mg2 Si11 C32 -159.1(2) . . . . ? N6 Mg2 Si11 C32 -80.9(3) . . . . ? N4 Mg2 Si11 C32 49.4(2) . . . . ? Si7 Mg2 Si11 C32 22.6(2) . . . . ? Si12 Mg2 Si11 C32 -81.2(2) . . . . ? Si10 Mg2 Si11 C32 -165.81(19) . . . . ? Si9 Mg2 Si11 C32 -141.4(2) . . . . ? Si8 Mg2 Si11 C32 78.3(2) . . . . ? N5 Mg2 Si12 N6 129.3(2) . . . . ? N4 Mg2 Si12 N6 -79.4(2) . . . . ? Si7 Mg2 Si12 N6 -87.5(2) . . . . ? Si10 Mg2 Si12 N6 103.2(2) . . . . ? Si11 Mg2 Si12 N6 0.3(2) . . . . ? Si9 Mg2 Si12 N6 156.8(2) . . . . ? Si8 Mg2 Si12 N6 -56.3(3) . . . . ? N5 Mg2 Si12 C36 50.7(2) . . . . ? N6 Mg2 Si12 C36 -78.6(3) . . . . ? N4 Mg2 Si12 C36 -158.0(2) . . . . ? Si7 Mg2 Si12 C36 -166.1(2) . . . . ? Si10 Mg2 Si12 C36 24.7(2) . . . . ? Si11 Mg2 Si12 C36 -78.3(2) . . . . ? Si9 Mg2 Si12 C36 78.3(2) . . . . ? Si8 Mg2 Si12 C36 -134.8(2) . . . . ? N5 Mg2 Si12 C35 -150.1(2) . . . . ? N6 Mg2 Si12 C35 80.6(3) . . . . ? N4 Mg2 Si12 C35 1.2(3) . . . . ? Si7 Mg2 Si12 C35 -6.9(2) . . . . ? Si10 Mg2 Si12 C35 -176.2(2) . . . . ? Si11 Mg2 Si12 C35 80.9(2) . . . . ? Si9 Mg2 Si12 C35 -122.5(2) . . . . ? Si8 Mg2 Si12 C35 24.4(3) . . . . ? N5 Mg2 Si12 C34 -49.94(19) . . . . ? N6 Mg2 Si12 C34 -179.2(3) . . . . ? N4 Mg2 Si12 C34 101.3(2) . . . . ? Si7 Mg2 Si12 C34 93.24(16) . . . . ? Si10 Mg2 Si12 C34 -76.03(16) . . . . ? Si11 Mg2 Si12 C34 -178.98(17) . . . . ? Si9 Mg2 Si12 C34 -22.43(16) . . . . ? Si8 Mg2 Si12 C34 124.5(2) . . . . ? C6 Si2 N1 Si1 -174.3(2) . . . . ? C4 Si2 N1 Si1 -53.5(3) . . . . ? C5 Si2 N1 Si1 67.5(3) . . . . ? Mg1 Si2 N1 Si1 -179.6(4) . . . . ? C6 Si2 N1 Mg1 5.2(2) . . . . ? C4 Si2 N1 Mg1 126.1(2) . . . . ? C5 Si2 N1 Mg1 -112.9(2) . . . . ? C3 Si1 N1 Si2 -53.4(3) . . . . ? C1 Si1 N1 Si2 -171.7(2) . . . . ? C2 Si1 N1 Si2 68.1(3) . . . . ? Mg1 Si1 N1 Si2 179.5(4) . . . . ? C3 Si1 N1 Mg1 127.1(2) . . . . ? C1 Si1 N1 Mg1 8.8(3) . . . . ? C2 Si1 N1 Mg1 -111.4(2) . . . . ? N2 Mg1 N1 Si2 -125.87(19) . . . . ? N3 Mg1 N1 Si2 51.5(2) . . . . ? Si5 Mg1 N1 Si2 22.6(3) . . . . ? Si4 Mg1 N1 Si2 -155.19(12) . . . . ? Si3 Mg1 N1 Si2 -106.35(17) . . . . ? Si1 Mg1 N1 Si2 -179.6(3) . . . . ? Si6 Mg1 N1 Si2 72.18(18) . . . . ? N2 Mg1 N1 Si1 53.7(2) . . . . ? N3 Mg1 N1 Si1 -128.90(18) . . . . ? Si2 Mg1 N1 Si1 179.6(3) . . . . ? Si5 Mg1 N1 Si1 -157.84(12) . . . . ? Si4 Mg1 N1 Si1 24.4(3) . . . . ? Si3 Mg1 N1 Si1 73.22(18) . . . . ? Si6 Mg1 N1 Si1 -108.24(17) . . . . ? C12 Si4 N2 Si3 -166.5(2) . . . . ? C11 Si4 N2 Si3 72.3(3) . . . . ? C10 Si4 N2 Si3 -46.7(3) . . . . ? Mg1 Si4 N2 Si3 -178.4(3) . . . . ? C12 Si4 N2 Mg1 11.9(3) . . . . ? C11 Si4 N2 Mg1 -109.3(2) . . . . ? C10 Si4 N2 Mg1 131.7(2) . . . . ? C9 Si3 N2 Si4 -46.7(3) . . . . ? C8 Si3 N2 Si4 74.3(3) . . . . ? C7 Si3 N2 Si4 -165.2(2) . . . . ? Mg1 Si3 N2 Si4 178.4(4) . . . . ? C9 Si3 N2 Mg1 134.9(2) . . . . ? C8 Si3 N2 Mg1 -104.1(2) . . . . ? C7 Si3 N2 Mg1 16.4(3) . . . . ? N3 Mg1 N2 Si4 49.6(2) . . . . ? N1 Mg1 N2 Si4 -133.08(18) . . . . ? Si2 Mg1 N2 Si4 -163.95(11) . . . . ? Si5 Mg1 N2 Si4 69.03(18) . . . . ? Si3 Mg1 N2 Si4 -178.5(3) . . . . ? Si1 Mg1 N2 Si4 -110.46(17) . . . . ? Si6 Mg1 N2 Si4 20.5(3) . . . . ? N3 Mg1 N2 Si3 -131.96(18) . . . . ? N1 Mg1 N2 Si3 45.4(2) . . . . ? Si2 Mg1 N2 Si3 14.5(3) . . . . ? Si5 Mg1 N2 Si3 -112.52(17) . . . . ? Si4 Mg1 N2 Si3 178.5(3) . . . . ? Si1 Mg1 N2 Si3 67.99(18) . . . . ? Si6 Mg1 N2 Si3 -161.09(11) . . . . ? C14 Si5 N3 Si6 77.4(3) . . . . ? C15 Si5 N3 Si6 -43.6(3) . . . . ? C13 Si5 N3 Si6 -162.2(2) . . . . ? Mg1 Si5 N3 Si6 177.7(3) . . . . ? C14 Si5 N3 Mg1 -100.3(2) . . . . ? C15 Si5 N3 Mg1 138.7(2) . . . . ? C13 Si5 N3 Mg1 20.1(2) . . . . ? C17 Si6 N3 Si5 -163.2(2) . . . . ? C18 Si6 N3 Si5 76.2(3) . . . . ? C16 Si6 N3 Si5 -43.8(3) . . . . ? Mg1 Si6 N3 Si5 -177.7(3) . . . . ? C17 Si6 N3 Mg1 14.4(3) . . . . ? C18 Si6 N3 Mg1 -106.1(2) . . . . ? C16 Si6 N3 Mg1 133.8(2) . . . . ? N2 Mg1 N3 Si5 44.5(2) . . . . ? N1 Mg1 N3 Si5 -132.83(17) . . . . ? Si2 Mg1 N3 Si5 -111.12(16) . . . . ? Si4 Mg1 N3 Si5 65.79(18) . . . . ? Si3 Mg1 N3 Si5 14.6(3) . . . . ? Si1 Mg1 N3 Si5 -162.75(11) . . . . ? Si6 Mg1 N3 Si5 177.8(3) . . . . ? N2 Mg1 N3 Si6 -133.24(18) . . . . ? N1 Mg1 N3 Si6 49.4(2) . . . . ? Si2 Mg1 N3 Si6 71.11(18) . . . . ? Si5 Mg1 N3 Si6 -177.8(3) . . . . ? Si4 Mg1 N3 Si6 -111.98(17) . . . . ? Si3 Mg1 N3 Si6 -163.17(11) . . . . ? Si1 Mg1 N3 Si6 19.5(3) . . . . ? C20 Si7 N4 Si8 -77.8(3) . . . . ? C19 Si7 N4 Si8 164.1(2) . . . . ? C21 Si7 N4 Si8 43.9(3) . . . . ? Mg2 Si7 N4 Si8 -177.5(4) . . . . ? C20 Si7 N4 Mg2 99.7(2) . . . . ? C19 Si7 N4 Mg2 -18.4(3) . . . . ? C21 Si7 N4 Mg2 -138.6(2) . . . . ? C23 Si8 N4 Si7 173.6(2) . . . . ? C24 Si8 N4 Si7 -66.2(3) . . . . ? C22 Si8 N4 Si7 54.0(3) . . . . ? Mg2 Si8 N4 Si7 177.5(4) . . . . ? C23 Si8 N4 Mg2 -3.8(3) . . . . ? C24 Si8 N4 Mg2 116.4(3) . . . . ? C22 Si8 N4 Mg2 -123.5(2) . . . . ? N5 Mg2 N4 Si7 130.5(2) . . . . ? N6 Mg2 N4 Si7 -49.5(2) . . . . ? Si12 Mg2 N4 Si7 -17.0(3) . . . . ? Si10 Mg2 N4 Si7 159.23(13) . . . . ? Si11 Mg2 N4 Si7 -74.47(19) . . . . ? Si9 Mg2 N4 Si7 110.24(18) . . . . ? Si8 Mg2 N4 Si7 -177.6(4) . . . . ? N5 Mg2 N4 Si8 -51.9(2) . . . . ? N6 Mg2 N4 Si8 128.1(2) . . . . ? Si7 Mg2 N4 Si8 177.6(4) . . . . ? Si12 Mg2 N4 Si8 160.59(13) . . . . ? Si10 Mg2 N4 Si8 -23.2(3) . . . . ? Si11 Mg2 N4 Si8 103.13(19) . . . . ? Si9 Mg2 N4 Si8 -72.16(19) . . . . ? C29 Si10 N5 Si9 162.9(2) . . . . ? C30 Si10 N5 Si9 -78.2(3) . . . . ? C28 Si10 N5 Si9 44.6(3) . . . . ? Mg2 Si10 N5 Si9 -177.4(4) . . . . ? C29 Si10 N5 Mg2 -19.6(3) . . . . ? C30 Si10 N5 Mg2 99.2(2) . . . . ? C28 Si10 N5 Mg2 -138.0(2) . . . . ? C25 Si9 N5 Si10 158.3(2) . . . . ? C27 Si9 N5 Si10 -82.4(3) . . . . ? C26 Si9 N5 Si10 37.6(3) . . . . ? Mg2 Si9 N5 Si10 177.4(4) . . . . ? C25 Si9 N5 Mg2 -19.1(3) . . . . ? C27 Si9 N5 Mg2 100.2(2) . . . . ? C26 Si9 N5 Mg2 -139.8(2) . . . . ? N6 Mg2 N5 Si10 -45.9(2) . . . . ? N4 Mg2 N5 Si10 134.05(18) . . . . ? Si7 Mg2 N5 Si10 163.51(12) . . . . ? Si12 Mg2 N5 Si10 -70.12(19) . . . . ? Si11 Mg2 N5 Si10 -14.2(3) . . . . ? Si9 Mg2 N5 Si10 -177.5(3) . . . . ? Si8 Mg2 N5 Si10 112.11(17) . . . . ? N6 Mg2 N5 Si9 131.60(19) . . . . ? N4 Mg2 N5 Si9 -48.5(2) . . . . ? Si7 Mg2 N5 Si9 -19.0(3) . . . . ? Si12 Mg2 N5 Si9 107.35(18) . . . . ? Si10 Mg2 N5 Si9 177.5(3) . . . . ? Si11 Mg2 N5 Si9 163.27(13) . . . . ? Si8 Mg2 N5 Si9 -70.42(19) . . . . ? C36 Si12 N6 Si11 -59.1(3) . . . . ? C35 Si12 N6 Si11 61.8(3) . . . . ? C34 Si12 N6 Si11 -178.7(2) . . . . ? Mg2 Si12 N6 Si11 -179.5(4) . . . . ? C36 Si12 N6 Mg2 120.4(3) . . . . ? C35 Si12 N6 Mg2 -118.7(2) . . . . ? C34 Si12 N6 Mg2 0.8(3) . . . . ? C31 Si11 N6 Si12 178.5(2) . . . . ? C33 Si11 N6 Si12 58.9(3) . . . . ? C32 Si11 N6 Si12 -61.8(3) . . . . ? Mg2 Si11 N6 Si12 179.5(4) . . . . ? C31 Si11 N6 Mg2 -1.0(3) . . . . ? C33 Si11 N6 Mg2 -120.6(2) . . . . ? C32 Si11 N6 Mg2 118.7(2) . . . . ? N5 Mg2 N6 Si12 -59.5(2) . . . . ? N4 Mg2 N6 Si12 120.5(2) . . . . ? Si7 Mg2 N6 Si12 99.31(19) . . . . ? Si10 Mg2 N6 Si12 -79.35(19) . . . . ? Si11 Mg2 N6 Si12 -179.5(3) . . . . ? Si9 Mg2 N6 Si12 -31.1(3) . . . . ? Si8 Mg2 N6 Si12 152.14(13) . . . . ? N5 Mg2 N6 Si11 120.0(2) . . . . ? N4 Mg2 N6 Si11 -59.9(2) . . . . ? Si7 Mg2 N6 Si11 -81.15(18) . . . . ? Si12 Mg2 N6 Si11 179.5(3) . . . . ? Si10 Mg2 N6 Si11 100.19(18) . . . . ? Si9 Mg2 N6 Si11 148.39(13) . . . . ? Si8 Mg2 N6 Si11 -28.3(3) . . . . ? N9 Na1 N7 C37 -36.1(3) . . . . ? N10 Na1 N7 C37 64.2(3) . . . . ? N8 Na1 N7 C37 -178.3(3) . . . . ? C52 Na1 N7 C37 -52.0(2) . . . . ? N9 Na1 N7 C45 81.1(3) . . . . ? N10 Na1 N7 C45 -178.6(3) . . . . ? N8 Na1 N7 C45 -61.1(3) . . . . ? C37 Na1 N7 C45 117.2(4) . . . . ? C52 Na1 N7 C45 65.2(3) . . . . ? N9 Na1 N7 C41 -152.2(2) . . . . ? N10 Na1 N7 C41 -52.0(3) . . . . ? N8 Na1 N7 C41 65.5(2) . . . . ? C37 Na1 N7 C41 -116.2(4) . . . . ? C52 Na1 N7 C41 -168.1(2) . . . . ? N9 Na1 N8 C47 -49.5(4) . . . . ? N10 Na1 N8 C47 -155.4(3) . . . . ? N7 Na1 N8 C47 61.6(3) . . . . ? C37 Na1 N8 C47 60.8(3) . . . . ? C52 Na1 N8 C47 -19.6(3) . . . . ? N9 Na1 N8 C51 70.2(3) . . . . ? N10 Na1 N8 C51 -35.6(3) . . . . ? N7 Na1 N8 C51 -178.7(3) . . . . ? C37 Na1 N8 C51 -179.5(3) . . . . ? C52 Na1 N8 C51 100.1(3) . . . . ? N9 Na1 N8 C46 -174.8(3) . . . . ? N10 Na1 N8 C46 79.4(3) . . . . ? N7 Na1 N8 C46 -63.7(3) . . . . ? C37 Na1 N8 C46 -64.5(3) . . . . ? C52 Na1 N8 C46 -144.9(3) . . . . ? N10 Na1 N9 C52 -179.1(3) . . . . ? N8 Na1 N9 C52 61.3(3) . . . . ? N7 Na1 N9 C52 -36.2(3) . . . . ? C37 Na1 N9 C52 -52.2(3) . . . . ? N10 Na1 N9 C56 63.2(3) . . . . ? N8 Na1 N9 C56 -56.4(4) . . . . ? N7 Na1 N9 C56 -153.9(3) . . . . ? C37 Na1 N9 C56 -169.9(3) . . . . ? C52 Na1 N9 C56 -117.7(4) . . . . ? N10 Na1 N9 C60 -62.6(2) . . . . ? N8 Na1 N9 C60 177.8(2) . . . . ? N7 Na1 N9 C60 80.3(3) . . . . ? C37 Na1 N9 C60 64.3(2) . . . . ? C52 Na1 N9 C60 116.5(4) . . . . ? N9 Na1 N10 C66 -178.0(3) . . . . ? N8 Na1 N10 C66 -34.2(3) . . . . ? N7 Na1 N10 C66 68.8(3) . . . . ? C37 Na1 N10 C66 100.4(3) . . . . ? C52 Na1 N10 C66 -178.4(3) . . . . ? N9 Na1 N10 C61 -59.4(3) . . . . ? N8 Na1 N10 C61 84.5(3) . . . . ? N7 Na1 N10 C61 -172.6(2) . . . . ? C37 Na1 N10 C61 -141.0(2) . . . . ? C52 Na1 N10 C61 -59.8(3) . . . . ? N9 Na1 N10 C62 62.1(3) . . . . ? N8 Na1 N10 C62 -154.0(3) . . . . ? N7 Na1 N10 C62 -51.1(4) . . . . ? C37 Na1 N10 C62 -19.5(3) . . . . ? C52 Na1 N10 C62 61.7(3) . . . . ? N13 Na2 N11 C75 91.4(3) . . . . ? N14 Na2 N11 C75 -177.3(3) . . . . ? N12 Na2 N11 C75 -59.3(3) . . . . ? C67 Na2 N11 C75 118.9(5) . . . . ? C82 Na2 N11 C75 -149.6(3) . . . . ? N13 Na2 N11 C67 -27.5(4) . . . . ? N14 Na2 N11 C67 63.8(4) . . . . ? N12 Na2 N11 C67 -178.2(3) . . . . ? C82 Na2 N11 C67 91.4(3) . . . . ? N13 Na2 N11 C71 -140.0(3) . . . . ? N14 Na2 N11 C71 -48.6(3) . . . . ? N12 Na2 N11 C71 69.4(3) . . . . ? C67 Na2 N11 C71 -112.4(4) . . . . ? C82 Na2 N11 C71 -21.0(3) . . . . ? N13 Na2 N12 C77 -63.9(5) . . . . ? N14 Na2 N12 C77 178.9(3) . . . . ? N11 Na2 N12 C77 57.2(3) . . . . ? C67 Na2 N12 C77 56.4(4) . . . . ? C82 Na2 N12 C77 167.7(3) . . . . ? N13 Na2 N12 C76 173.8(3) . . . . ? N14 Na2 N12 C76 56.5(3) . . . . ? N11 Na2 N12 C76 -65.1(3) . . . . ? C67 Na2 N12 C76 -66.0(3) . . . . ? C82 Na2 N12 C76 45.3(3) . . . . ? N13 Na2 N12 C81 59.5(5) . . . . ? N14 Na2 N12 C81 -57.7(4) . . . . ? N11 Na2 N12 C81 -179.3(3) . . . . ? C67 Na2 N12 C81 179.8(3) . . . . ? C82 Na2 N12 C81 -68.9(3) . . . . ? N14 Na2 N13 C91 -66.1(3) . . . . ? N11 Na2 N13 C91 56.2(3) . . . . ? N12 Na2 N13 C91 165.2(3) . . . . ? C67 Na2 N13 C91 43.2(3) . . . . ? C82 Na2 N13 C91 -67.5(3) . . . . ? N14 Na2 N13 C96 179.1(3) . . . . ? N11 Na2 N13 C96 -58.6(3) . . . . ? N12 Na2 N13 C96 50.3(5) . . . . ? C67 Na2 N13 C96 -71.6(3) . . . . ? C82 Na2 N13 C96 177.7(3) . . . . ? N14 Na2 N13 C92 58.2(3) . . . . ? N11 Na2 N13 C92 -179.5(3) . . . . ? N12 Na2 N13 C92 -70.6(4) . . . . ? C67 Na2 N13 C92 167.5(3) . . . . ? C82 Na2 N13 C92 56.8(3) . . . . ? N13 Na2 N14 C90 -58.4(3) . . . . ? N11 Na2 N14 C90 -174.4(3) . . . . ? N12 Na2 N14 C90 94.4(3) . . . . ? C67 Na2 N14 C90 -146.9(3) . . . . ? C82 Na2 N14 C90 118.7(5) . . . . ? N13 Na2 N14 C82 -177.1(3) . . . . ? N11 Na2 N14 C82 66.9(3) . . . . ? N12 Na2 N14 C82 -24.3(3) . . . . ? C67 Na2 N14 C82 94.4(3) . . . . ? N13 Na2 N14 C86 67.9(3) . . . . ? N11 Na2 N14 C86 -48.1(3) . . . . ? N12 Na2 N14 C86 -139.3(3) . . . . ? C67 Na2 N14 C86 -20.6(3) . . . . ? C82 Na2 N14 C86 -115.0(4) . . . . ? C45 N7 C37 C38 79.1(4) . . . . ? C41 N7 C37 C38 -50.4(5) . . . . ? Na1 N7 C37 C38 -163.0(3) . . . . ? C45 N7 C37 Na1 -117.9(3) . . . . ? C41 N7 C37 Na1 112.7(3) . . . . ? N9 Na1 C37 N7 147.8(3) . . . . ? N10 Na1 C37 N7 -138.6(2) . . . . ? N8 Na1 C37 N7 1.6(3) . . . . ? C52 Na1 C37 N7 125.5(3) . . . . ? N9 Na1 C37 C38 -156.2(9) . . . . ? N10 Na1 C37 C38 -82.5(10) . . . . ? N8 Na1 C37 C38 57.7(10) . . . . ? N7 Na1 C37 C38 56.1(9) . . . . ? C52 Na1 C37 C38 -178.4(10) . . . . ? N7 C37 C38 C39 56.3(5) . . . . ? Na1 C37 C38 C39 9.3(11) . . . . ? C37 C38 C39 C40 -56.7(4) . . . . ? C38 C39 C40 C41 56.1(5) . . . . ? C37 N7 C41 C40 45.7(4) . . . . ? C45 N7 C41 C40 -81.4(4) . . . . ? Na1 N7 C41 C40 154.0(3) . . . . ? C37 N7 C41 C42 172.7(3) . . . . ? C45 N7 C41 C42 45.5(5) . . . . ? Na1 N7 C41 C42 -79.1(3) . . . . ? C39 C40 C41 N7 -51.0(5) . . . . ? C39 C40 C41 C42 -177.8(4) . . . . ? N7 C41 C42 C46 70.1(5) . . . . ? C40 C41 C42 C46 -161.8(4) . . . . ? N7 C41 C42 C43 -54.2(5) . . . . ? C40 C41 C42 C43 73.9(5) . . . . ? C46 C42 C43 C44 -64.4(4) . . . . ? C41 C42 C43 C44 64.2(4) . . . . ? C42 C43 C44 C47 63.2(4) . . . . ? C42 C43 C44 C45 -64.6(4) . . . . ? C37 N7 C45 C44 -176.4(3) . . . . ? C41 N7 C45 C44 -48.9(5) . . . . ? Na1 N7 C45 C44 73.1(4) . . . . ? C47 C44 C45 N7 -64.7(5) . . . . ? C43 C44 C45 N7 58.4(4) . . . . ? C47 N8 C46 C42 -52.7(5) . . . . ? C51 N8 C46 C42 -174.8(4) . . . . ? Na1 N8 C46 C42 73.2(4) . . . . ? C43 C42 C46 N8 60.5(4) . . . . ? C41 C42 C46 N8 -65.3(5) . . . . ? C51 N8 C47 C48 -60.1(4) . . . . ? C46 N8 C47 C48 179.8(3) . . . . ? Na1 N8 C47 C48 55.0(4) . . . . ? C51 N8 C47 C44 171.5(3) . . . . ? C46 N8 C47 C44 51.4(4) . . . . ? Na1 N8 C47 C44 -73.5(4) . . . . ? C43 C44 C47 N8 -58.1(4) . . . . ? C45 C44 C47 N8 64.3(5) . . . . ? C43 C44 C47 C48 176.1(4) . . . . ? C45 C44 C47 C48 -61.5(5) . . . . ? N8 C47 C48 C49 57.2(5) . . . . ? C44 C47 C48 C49 -175.0(4) . . . . ? C47 C48 C49 C50 -52.9(5) . . . . ? C48 C49 C50 C51 51.5(5) . . . . ? C47 N8 C51 C50 60.3(5) . . . . ? C46 N8 C51 C50 -177.4(4) . . . . ? Na1 N8 C51 C50 -60.4(4) . . . . ? C49 C50 C51 N8 -56.1(5) . . . . ? C56 N9 C52 C53 -48.8(5) . . . . ? C60 N9 C52 C53 77.6(5) . . . . ? Na1 N9 C52 C53 -166.8(3) . . . . ? C56 N9 C52 Na1 118.0(3) . . . . ? C60 N9 C52 Na1 -115.5(3) . . . . ? N10 Na1 C52 N9 0.9(3) . . . . ? N8 Na1 C52 N9 -140.2(3) . . . . ? N7 Na1 C52 N9 147.7(3) . . . . ? C37 Na1 C52 N9 125.2(3) . . . . ? N9 Na1 C52 C53 44.8(10) . . . . ? N10 Na1 C52 C53 45.6(11) . . . . ? N8 Na1 C52 C53 -95.5(11) . . . . ? N7 Na1 C52 C53 -167.6(11) . . . . ? C37 Na1 C52 C53 169.9(11) . . . . ? N9 C52 C53 C54 56.5(5) . . . . ? Na1 C52 C53 C54 19.1(13) . . . . ? C52 C53 C54 C55 -57.5(5) . . . . ? C53 C54 C55 C56 57.3(5) . . . . ? C52 N9 C56 C55 45.7(5) . . . . ? C60 N9 C56 C55 -78.8(5) . . . . ? Na1 N9 C56 C55 158.1(3) . . . . ? C52 N9 C56 C57 172.0(3) . . . . ? C60 N9 C56 C57 47.5(4) . . . . ? Na1 N9 C56 C57 -75.6(4) . . . . ? C54 C55 C56 N9 -52.0(5) . . . . ? C54 C55 C56 C57 -178.2(4) . . . . ? N9 C56 C57 C61 67.5(5) . . . . ? C55 C56 C57 C61 -164.2(4) . . . . ? N9 C56 C57 C58 -56.4(5) . . . . ? C55 C56 C57 C58 71.9(5) . . . . ? C61 C57 C58 C59 -63.7(4) . . . . ? C56 C57 C58 C59 64.4(5) . . . . ? C57 C58 C59 C60 -64.1(4) . . . . ? C57 C58 C59 C62 65.3(4) . . . . ? C52 N9 C60 C59 -173.9(3) . . . . ? C56 N9 C60 C59 -49.3(5) . . . . ? Na1 N9 C60 C59 74.9(4) . . . . ? C58 C59 C60 N9 57.7(4) . . . . ? C62 C59 C60 N9 -66.9(5) . . . . ? C66 N10 C61 C57 -168.8(4) . . . . ? C62 N10 C61 C57 -49.7(5) . . . . ? Na1 N10 C61 C57 72.2(4) . . . . ? C58 C57 C61 N10 58.0(5) . . . . ? C56 C57 C61 N10 -66.9(5) . . . . ? C66 N10 C62 C63 -63.7(4) . . . . ? C61 N10 C62 C63 177.8(3) . . . . ? Na1 N10 C62 C63 56.0(4) . . . . ? C66 N10 C62 C59 168.4(3) . . . . ? C61 N10 C62 C59 49.9(4) . . . . ? Na1 N10 C62 C59 -71.9(4) . . . . ? C60 C59 C62 N10 64.6(5) . . . . ? C58 C59 C62 N10 -60.0(4) . . . . ? C60 C59 C62 C63 -59.7(5) . . . . ? C58 C59 C62 C63 175.7(4) . . . . ? N10 C62 C63 C64 58.7(5) . . . . ? C59 C62 C63 C64 -174.4(4) . . . . ? C62 C63 C64 C65 -51.6(5) . . . . ? C63 C64 C65 C66 48.4(5) . . . . ? C61 N10 C66 C65 -177.1(4) . . . . ? C62 N10 C66 C65 63.4(5) . . . . ? Na1 N10 C66 C65 -57.2(4) . . . . ? C64 C65 C66 N10 -55.7(5) . . . . ? C75 N11 C67 C68 79.9(7) . . . . ? C71 N11 C67 C68 -49.8(7) . . . . ? Na2 N11 C67 C68 -160.6(6) . . . . ? C75 N11 C67 Na2 -119.5(4) . . . . ? C71 N11 C67 Na2 110.8(4) . . . . ? N13 Na2 C67 C68 -134.6(15) . . . . ? N14 Na2 C67 C68 -60.3(15) . . . . ? N11 Na2 C67 C68 69.0(14) . . . . ? N12 Na2 C67 C68 70.8(15) . . . . ? C82 Na2 C67 C68 -30.5(15) . . . . ? N13 Na2 C67 N11 156.4(3) . . . . ? N14 Na2 C67 N11 -129.3(3) . . . . ? N12 Na2 C67 N11 1.7(3) . . . . ? C82 Na2 C67 N11 -99.5(3) . . . . ? N11 C67 C68 C69 56.5(8) . . . . ? Na2 C67 C68 C69 -2.4(18) . . . . ? C67 C68 C69 C70 -54.2(8) . . . . ? C68 C69 C70 C71 51.6(8) . . . . ? C69 C70 C71 N11 -49.9(8) . . . . ? C69 C70 C71 C72 -179.0(5) . . . . ? C75 N11 C71 C70 -82.8(6) . . . . ? C67 N11 C71 C70 45.9(6) . . . . ? Na2 N11 C71 C70 149.3(4) . . . . ? C75 N11 C71 C72 48.2(5) . . . . ? C67 N11 C71 C72 176.8(4) . . . . ? Na2 N11 C71 C72 -79.7(4) . . . . ? C70 C71 C72 C73 75.4(6) . . . . ? N11 C71 C72 C73 -57.7(5) . . . . ? C70 C71 C72 C76 -159.7(5) . . . . ? N11 C71 C72 C76 67.3(5) . . . . ? C76 C72 C73 C74 -63.2(5) . . . . ? C71 C72 C73 C74 65.2(5) . . . . ? C72 C73 C74 C77 64.7(5) . . . . ? C72 C73 C74 C75 -61.6(5) . . . . ? C67 N11 C75 C74 -174.6(4) . . . . ? C71 N11 C75 C74 -48.0(6) . . . . ? Na2 N11 C75 C74 76.5(5) . . . . ? C77 C74 C75 N11 -67.8(6) . . . . ? C73 C74 C75 N11 54.1(6) . . . . ? C73 C72 C76 N12 58.3(5) . . . . ? C71 C72 C76 N12 -67.6(6) . . . . ? C77 N12 C76 C72 -50.7(5) . . . . ? C81 N12 C76 C72 -168.2(4) . . . . ? Na2 N12 C76 C72 77.0(4) . . . . ? C76 N12 C77 C78 -179.9(5) . . . . ? C81 N12 C77 C78 -63.8(6) . . . . ? Na2 N12 C77 C78 59.0(6) . . . . ? C76 N12 C77 C74 51.9(6) . . . . ? C81 N12 C77 C74 168.0(4) . . . . ? Na2 N12 C77 C74 -69.3(5) . . . . ? C73 C74 C77 C78 171.3(5) . . . . ? C75 C74 C77 C78 -66.1(6) . . . . ? C73 C74 C77 N12 -60.8(6) . . . . ? C75 C74 C77 N12 61.9(6) . . . . ? N12 C77 C78 C79 61.4(7) . . . . ? C74 C77 C78 C79 -170.3(5) . . . . ? C77 C78 C79 C80 -54.2(7) . . . . ? C78 C79 C80 C81 53.0(8) . . . . ? C77 N12 C81 C80 58.9(5) . . . . ? C76 N12 C81 C80 176.3(4) . . . . ? Na2 N12 C81 C80 -69.7(5) . . . . ? C79 C80 C81 N12 -56.5(7) . . . . ? C90 N14 C82 C83 78.2(6) . . . . ? C86 N14 C82 C83 -50.3(6) . . . . ? Na2 N14 C82 C83 -161.5(4) . . . . ? C90 N14 C82 Na2 -120.3(4) . . . . ? C86 N14 C82 Na2 111.2(4) . . . . ? N13 Na2 C82 N14 2.8(3) . . . . ? N11 Na2 C82 N14 -126.6(3) . . . . ? N12 Na2 C82 N14 159.6(3) . . . . ? C67 Na2 C82 N14 -95.8(3) . . . . ? N13 Na2 C82 C83 62.2(11) . . . . ? N14 Na2 C82 C83 59.4(10) . . . . ? N11 Na2 C82 C83 -67.2(11) . . . . ? N12 Na2 C82 C83 -141.1(11) . . . . ? C67 Na2 C82 C83 -36.4(11) . . . . ? N14 C82 C83 C84 56.5(6) . . . . ? Na2 C82 C83 C84 7.0(13) . . . . ? C82 C83 C84 C85 -55.9(6) . . . . ? C83 C84 C85 C86 55.5(6) . . . . ? C90 N14 C86 C85 -80.2(5) . . . . ? C82 N14 C86 C85 46.7(5) . . . . ? Na2 N14 C86 C85 153.9(3) . . . . ? C90 N14 C86 C87 48.3(5) . . . . ? C82 N14 C86 C87 175.3(4) . . . . ? Na2 N14 C86 C87 -77.6(4) . . . . ? C84 C85 C86 N14 -51.9(6) . . . . ? C84 C85 C86 C87 -179.9(4) . . . . ? N14 C86 C87 C91 65.4(5) . . . . ? C85 C86 C87 C91 -164.8(4) . . . . ? N14 C86 C87 C88 -57.9(5) . . . . ? C85 C86 C87 C88 71.9(5) . . . . ? C91 C87 C88 C89 -62.1(5) . . . . ? C86 C87 C88 C89 65.7(5) . . . . ? C87 C88 C89 C90 -63.7(5) . . . . ? C87 C88 C89 C92 63.4(5) . . . . ? C82 N14 C90 C89 -173.7(4) . . . . ? C86 N14 C90 C89 -47.1(6) . . . . ? Na2 N14 C90 C89 74.6(4) . . . . ? C88 C89 C90 N14 55.2(5) . . . . ? C92 C89 C90 N14 -68.6(5) . . . . ? C96 N13 C91 C87 -170.6(4) . . . . ? C92 N13 C91 C87 -51.6(5) . . . . ? Na2 N13 C91 C87 75.8(4) . . . . ? C88 C87 C91 N13 58.5(5) . . . . ? C86 C87 C91 N13 -64.9(6) . . . . ? C91 N13 C92 C93 178.8(4) . . . . ? C96 N13 C92 C93 -62.9(5) . . . . ? Na2 N13 C92 C93 56.4(4) . . . . ? C91 N13 C92 C89 50.6(5) . . . . ? C96 N13 C92 C89 168.9(4) . . . . ? Na2 N13 C92 C89 -71.8(4) . . . . ? C88 C89 C92 C93 175.2(4) . . . . ? C90 C89 C92 C93 -61.0(5) . . . . ? C88 C89 C92 N13 -58.6(5) . . . . ? C90 C89 C92 N13 65.3(5) . . . . ? N13 C92 C93 C94 60.8(5) . . . . ? C89 C92 C93 C94 -172.4(4) . . . . ? C92 C93 C94 C95 -54.8(6) . . . . ? C93 C94 C95 C96 53.7(6) . . . . ? C91 N13 C96 C95 -178.9(4) . . . . ? C92 N13 C96 C95 60.9(5) . . . . ? Na2 N13 C96 C95 -64.6(4) . . . . ? C94 C95 C96 N13 -58.1(6) . . . . ? C103 C98 C99 C100 -2.5(9) . . . . ? C97 C98 C99 C100 -178.6(6) . . . . ? C98 C99 C100 C101 3.5(11) . . . . ? C99 C100 C101 C102 -3.8(11) . . . . ? C100 C101 C102 C103 3.4(10) . . . . ? C99 C98 C103 C102 2.2(8) . . . . ? C97 C98 C103 C102 178.2(6) . . . . ? C101 C102 C103 C98 -2.7(9) . . . . ? C110 C105 C106 C107 0.2(7) . . . . ? C104 C105 C106 C107 179.2(4) . . . . ? C105 C106 C107 C108 -2.2(8) . . . . ? C106 C107 C108 C109 3.1(8) . . . . ? C107 C108 C109 C110 -1.9(8) . . . . ? C108 C109 C110 C105 -0.1(8) . . . . ? C106 C105 C110 C109 0.9(7) . . . . ? C104 C105 C110 C109 -178.0(5) . . . . ? C117 C112 C113 C114 0.0 . . . . ? C111 C112 C113 C114 -174.6(15) . . . . ? C112 C113 C114 C115 0.0 . . . . ? C113 C114 C115 C116 0.0 . . . . ? C114 C115 C116 C117 0.0 . . . . ? C115 C116 C117 C112 0.0 . . . . ? C113 C112 C117 C116 0.0 . . . . ? C111 C112 C117 C116 174.3(16) . . . . ? C123 C118 C119 C120 0.0 . . . . ? C124 C118 C119 C120 179.8(15) . . . . ? C118 C119 C120 C121 0.0 . . . . ? C119 C120 C121 C122 0.0 . . . . ? C120 C121 C122 C123 0.0 . . . . ? C121 C122 C123 C118 0.0 . . . . ? C119 C118 C123 C122 0.0 . . . . ? C124 C118 C123 C122 -179.8(15) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.463 _refine_diff_density_min -0.347 _refine_diff_density_rms 0.051 #===END #----------------------------------------------------- #----------COMPOUND 4--------------------------------- #----------------------------------------------------- data_pgaki14 _database_code_depnum_ccdc_archive 'CCDC 808246' #TrackingRef '- 7forpaper.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H106 Mg N7 Na Si6' _chemical_formula_weight 961.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 16.3363(4) _cell_length_b 17.3342(4) _cell_length_c 21.8477(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6186.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9450 _cell_measurement_theta_min 2.7511 _cell_measurement_theta_max 31.3469 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.032 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 0.185 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.89772 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25964 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0902 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 29.00 _reflns_number_total 15834 _reflns_number_gt 10128 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.06(9) _chemical_absolute_configuration ad _refine_ls_number_reflns 15834 _refine_ls_number_parameters 545 _refine_ls_number_restraints 58 _refine_ls_R_factor_all 0.0905 _refine_ls_R_factor_gt 0.0549 _refine_ls_wR_factor_ref 0.1246 _refine_ls_wR_factor_gt 0.1158 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.928 _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 1.24731(5) 0.49826(5) 0.80037(4) 0.02136(17) Uani 1 1 d . . . Na1 Na 1.84557(9) 0.50053(8) 1.01676(6) 0.0559(3) Uani 1 1 d . . . Si1 Si 1.16477(5) 0.66585(5) 0.79240(4) 0.0383(2) Uani 1 1 d . . . Si2 Si 1.34408(6) 0.65417(4) 0.77005(4) 0.03605(19) Uani 1 1 d . . . Si3 Si 1.34644(5) 0.47867(5) 0.92687(3) 0.03353(19) Uani 1 1 d . . . Si4 Si 1.37842(5) 0.36625(5) 0.82647(4) 0.0353(2) Uani 1 1 d . . . Si5 Si 1.10090(5) 0.37682(5) 0.79860(4) 0.03573(19) Uani 1 1 d . . . Si6 Si 1.14975(5) 0.44719(5) 0.67906(3) 0.03584(19) Uani 1 1 d . . . N1 N 1.25310(13) 0.61402(12) 0.78968(9) 0.0271(5) Uani 1 1 d . . . N2 N 1.32854(13) 0.44363(12) 0.85517(9) 0.0257(5) Uani 1 1 d . . . N3 N 1.16054(13) 0.43689(13) 0.75623(9) 0.0270(5) Uani 1 1 d . . . N5 N 1.82025(14) 0.38676(15) 0.96491(10) 0.0368(6) Uani 1 1 d . A . N6 N 1.97347(15) 0.52636(14) 1.06232(9) 0.0335(6) Uani 1 1 d . A . N7 N 1.87200(14) 0.62862(15) 0.99132(10) 0.0382(6) Uani 1 1 d . A . C1 C 1.08035(18) 0.6087(2) 0.82772(15) 0.0483(9) Uani 1 1 d . . . H1A H 1.0952 0.5949 0.8698 0.072 Uiso 1 1 calc R . . H1B H 1.0714 0.5615 0.8039 0.072 Uiso 1 1 calc R . . H1C H 1.0301 0.6395 0.8281 0.072 Uiso 1 1 calc R . . C2 C 1.1718(2) 0.75668(18) 0.84053(16) 0.0569(10) Uani 1 1 d . . . H2A H 1.2122 0.7918 0.8225 0.085 Uiso 1 1 calc R . . H2B H 1.1887 0.7431 0.8822 0.085 Uiso 1 1 calc R . . H2C H 1.1182 0.7820 0.8418 0.085 Uiso 1 1 calc R . . C3 C 1.1274(2) 0.6978(2) 0.71549(15) 0.0661(11) Uani 1 1 d . . . H3A H 1.1242 0.6531 0.6881 0.099 Uiso 1 1 calc R . . H3B H 1.1655 0.7358 0.6984 0.099 Uiso 1 1 calc R . . H3C H 1.0730 0.7211 0.7197 0.099 Uiso 1 1 calc R . . C4 C 1.3382(3) 0.7150(2) 0.69878(17) 0.0704(12) Uani 1 1 d . . . H4A H 1.3035 0.7601 0.7065 0.106 Uiso 1 1 calc R . . H4B H 1.3147 0.6844 0.6654 0.106 Uiso 1 1 calc R . . H4C H 1.3933 0.7321 0.6873 0.106 Uiso 1 1 calc R . . C5 C 1.42354(18) 0.57904(19) 0.75328(14) 0.0429(8) Uani 1 1 d . . . H5A H 1.4062 0.5481 0.7180 0.064 Uiso 1 1 calc R . . H5B H 1.4301 0.5454 0.7890 0.064 Uiso 1 1 calc R . . H5C H 1.4758 0.6043 0.7440 0.064 Uiso 1 1 calc R . . C6 C 1.3886(2) 0.7193(2) 0.83042(18) 0.0621(10) Uani 1 1 d . . . H6A H 1.3872 0.6931 0.8701 0.093 Uiso 1 1 calc R . . H6B H 1.3564 0.7669 0.8327 0.093 Uiso 1 1 calc R . . H6C H 1.4454 0.7318 0.8198 0.093 Uiso 1 1 calc R . . C7 C 1.26562(19) 0.54912(19) 0.95042(13) 0.0437(8) Uani 1 1 d . . . H7A H 1.2125 0.5230 0.9520 0.066 Uiso 1 1 calc R . . H7B H 1.2632 0.5914 0.9207 0.066 Uiso 1 1 calc R . . H7C H 1.2788 0.5699 0.9909 0.066 Uiso 1 1 calc R . . C8 C 1.3488(2) 0.4014(2) 0.98768(12) 0.0518(9) Uani 1 1 d . . . H8A H 1.3950 0.3667 0.9801 0.078 Uiso 1 1 calc R . . H8B H 1.2976 0.3720 0.9865 0.078 Uiso 1 1 calc R . . H8C H 1.3550 0.4255 1.0280 0.078 Uiso 1 1 calc R . . C9 C 1.4465(2) 0.5316(2) 0.93572(17) 0.0627(11) Uani 1 1 d . . . H9A H 1.4503 0.5722 0.9046 0.094 Uiso 1 1 calc R . . H9B H 1.4920 0.4953 0.9306 0.094 Uiso 1 1 calc R . . H9C H 1.4492 0.5549 0.9766 0.094 Uiso 1 1 calc R . . C10 C 1.4921(2) 0.3716(3) 0.8354(2) 0.0821(14) Uani 1 1 d . . . H10A H 1.5060 0.3739 0.8790 0.123 Uiso 1 1 calc R . . H10B H 1.5126 0.4180 0.8148 0.123 Uiso 1 1 calc R . . H10C H 1.5172 0.3258 0.8170 0.123 Uiso 1 1 calc R . . C11 C 1.3476(3) 0.27121(19) 0.86137(15) 0.0622(11) Uani 1 1 d . . . H11A H 1.2882 0.2647 0.8579 0.093 Uiso 1 1 calc R . . H11B H 1.3633 0.2704 0.9047 0.093 Uiso 1 1 calc R . . H11C H 1.3752 0.2291 0.8397 0.093 Uiso 1 1 calc R . . C12 C 1.3600(2) 0.35593(19) 0.74207(13) 0.0509(9) Uani 1 1 d . . . H12A H 1.3799 0.4021 0.7209 0.076 Uiso 1 1 calc R . . H12B H 1.3013 0.3498 0.7345 0.076 Uiso 1 1 calc R . . H12C H 1.3893 0.3105 0.7268 0.076 Uiso 1 1 calc R . . C13 C 1.1156(2) 0.3957(2) 0.88278(13) 0.0496(9) Uani 1 1 d . . . H13A H 1.0979 0.4483 0.8924 0.074 Uiso 1 1 calc R . . H13B H 1.1736 0.3898 0.8933 0.074 Uiso 1 1 calc R . . H13C H 1.0830 0.3588 0.9065 0.074 Uiso 1 1 calc R . . C14 C 1.1218(2) 0.27087(19) 0.78601(18) 0.0598(10) Uani 1 1 d . . . H14A H 1.1808 0.2614 0.7886 0.090 Uiso 1 1 calc R . . H14B H 1.1019 0.2557 0.7455 0.090 Uiso 1 1 calc R . . H14C H 1.0935 0.2406 0.8175 0.090 Uiso 1 1 calc R . . C15 C 0.98846(18) 0.3899(2) 0.78518(16) 0.0514(9) Uani 1 1 d . . . H15A H 0.9741 0.3699 0.7446 0.077 Uiso 1 1 calc R . . H15B H 0.9748 0.4449 0.7873 0.077 Uiso 1 1 calc R . . H15C H 0.9577 0.3618 0.8166 0.077 Uiso 1 1 calc R . . C16 C 1.1518(3) 0.3520(2) 0.63566(14) 0.0698(12) Uani 1 1 d . . . H16A H 1.1048 0.3205 0.6479 0.105 Uiso 1 1 calc R . . H16B H 1.2026 0.3244 0.6451 0.105 Uiso 1 1 calc R . . H16C H 1.1491 0.3622 0.5916 0.105 Uiso 1 1 calc R . . C17 C 1.0525(2) 0.4970(3) 0.65561(15) 0.0662(12) Uani 1 1 d . . . H17A H 1.0459 0.5445 0.6795 0.099 Uiso 1 1 calc R . . H17B H 1.0058 0.4628 0.6632 0.099 Uiso 1 1 calc R . . H17C H 1.0550 0.5098 0.6119 0.099 Uiso 1 1 calc R . . C18 C 1.23693(17) 0.50419(19) 0.64691(11) 0.0357(7) Uani 1 1 d . . . H18A H 1.2888 0.4794 0.6580 0.054 Uiso 1 1 calc R . . H18B H 1.2356 0.5566 0.6636 0.054 Uiso 1 1 calc R . . H18C H 1.2321 0.5064 0.6022 0.054 Uiso 1 1 calc R . . N4 N 1.7214(3) 0.4595(3) 1.0554(2) 0.0595(16) Uiso 0.67 1 d PDU A 1 C19 C 1.7535(5) 0.4280(4) 1.1139(2) 0.078(2) Uani 0.67 1 d PDU A 1 H19A H 1.7795 0.4695 1.1373 0.117 Uiso 0.67 1 calc PR A 1 H19B H 1.7939 0.3877 1.1052 0.117 Uiso 0.67 1 calc PR A 1 H19C H 1.7083 0.4061 1.1377 0.117 Uiso 0.67 1 calc PR A 1 C20 C 1.6648(5) 0.5244(4) 1.0694(5) 0.118(4) Uani 0.67 1 d PDU A 1 H20A H 1.6171 0.5047 1.0916 0.178 Uiso 0.67 1 calc PR A 1 H20B H 1.6468 0.5485 1.0311 0.178 Uiso 0.67 1 calc PR A 1 H20C H 1.6932 0.5627 1.0946 0.178 Uiso 0.67 1 calc PR A 1 C19A C 1.7249(8) 0.4612(7) 1.1043(4) 0.052(3) Uiso 0.33 1 d PDU A 2 H19D H 1.6743 0.4506 1.1269 0.078 Uiso 0.33 1 calc PR A 2 H19E H 1.7516 0.5069 1.1215 0.078 Uiso 0.33 1 calc PR A 2 H19F H 1.7618 0.4168 1.1076 0.078 Uiso 0.33 1 calc PR A 2 C20A C 1.6467(7) 0.5390(6) 1.0339(5) 0.049(3) Uiso 0.33 1 d PDU A 2 H20D H 1.6273 0.5418 0.9916 0.074 Uiso 0.33 1 calc PR A 2 H20E H 1.6736 0.5876 1.0449 0.074 Uiso 0.33 1 calc PR A 2 H20F H 1.6002 0.5301 1.0614 0.074 Uiso 0.33 1 calc PR A 2 N4A N 1.7056(4) 0.4750(3) 1.0399(3) 0.0268(18) Uiso 0.33 1 d PDU A 2 C21 C 1.68217(19) 0.40167(19) 1.01343(14) 0.0525(9) Uani 1 1 d DU . . H21 H 1.6593 0.4295 0.9772 0.063 Uiso 1 1 calc R A 1 C22 C 1.6130(2) 0.3566(3) 1.04434(19) 0.0713(13) Uani 1 1 d . A . H22A H 1.6344 0.3319 1.0819 0.086 Uiso 1 1 calc R . . H22B H 1.5693 0.3930 1.0566 0.086 Uiso 1 1 calc R . . C23 C 1.5771(3) 0.2956(3) 1.0035(2) 0.0895(16) Uani 1 1 d . . . H23A H 1.5507 0.3204 0.9677 0.107 Uiso 1 1 calc R A . H23B H 1.5346 0.2666 1.0262 0.107 Uiso 1 1 calc R . . C24 C 1.6435(3) 0.2398(3) 0.9814(2) 0.0792(13) Uani 1 1 d . A . H24A H 1.6662 0.2110 1.0167 0.095 Uiso 1 1 calc R . . H24B H 1.6195 0.2021 0.9525 0.095 Uiso 1 1 calc R . . C25 C 1.7114(2) 0.2847(2) 0.94985(16) 0.0596(10) Uani 1 1 d . . . H25A H 1.6891 0.3097 0.9127 0.071 Uiso 1 1 calc R A . H25B H 1.7549 0.2485 0.9369 0.071 Uiso 1 1 calc R . . C26 C 1.74863(18) 0.34652(18) 0.99155(13) 0.0375(7) Uani 1 1 d . A . H26 H 1.7690 0.3190 1.0288 0.045 Uiso 1 1 calc R . . C27 C 1.8053(2) 0.4156(2) 0.90299(12) 0.0469(8) Uani 1 1 d . . . H27A H 1.7916 0.3724 0.8760 0.070 Uiso 1 1 calc R A . H27B H 1.8547 0.4414 0.8878 0.070 Uiso 1 1 calc R . . H27C H 1.7598 0.4524 0.9037 0.070 Uiso 1 1 calc R . . C28 C 1.8922(2) 0.3360(2) 0.96412(16) 0.0538(9) Uani 1 1 d . . . H28A H 1.8801 0.2900 0.9397 0.081 Uiso 1 1 calc R A . H28B H 1.9057 0.3206 1.0061 0.081 Uiso 1 1 calc R . . H28C H 1.9387 0.3636 0.9461 0.081 Uiso 1 1 calc R . . C29 C 2.0294(2) 0.45957(19) 1.06133(16) 0.0513(9) Uani 1 1 d . . . H29A H 2.0768 0.4702 1.0875 0.077 Uiso 1 1 calc R A . H29B H 2.0479 0.4503 1.0193 0.077 Uiso 1 1 calc R . . H29C H 2.0006 0.4138 1.0765 0.077 Uiso 1 1 calc R . . C30 C 1.9485(2) 0.5417(2) 1.12604(13) 0.0450(8) Uani 1 1 d . . . H30A H 1.9963 0.5582 1.1498 0.067 Uiso 1 1 calc R A . H30B H 1.9257 0.4946 1.1440 0.067 Uiso 1 1 calc R . . H30C H 1.9070 0.5826 1.1266 0.067 Uiso 1 1 calc R . . C31 C 2.01023(17) 0.59437(17) 1.03200(12) 0.0321(7) Uani 1 1 d . . . H31 H 2.0292 0.5769 0.9908 0.039 Uiso 1 1 calc R A . C32 C 2.08610(17) 0.6278(2) 1.06506(13) 0.0401(7) Uani 1 1 d . A . H32A H 2.0698 0.6448 1.1066 0.048 Uiso 1 1 calc R . . H32B H 2.1275 0.5865 1.0697 0.048 Uiso 1 1 calc R . . C33 C 2.1247(2) 0.6953(2) 1.03139(17) 0.0508(9) Uani 1 1 d . . . H33A H 2.1466 0.6775 0.9916 0.061 Uiso 1 1 calc R A . H33B H 2.1707 0.7161 1.0558 0.061 Uiso 1 1 calc R . . C34 C 2.0613(2) 0.7588(2) 1.02072(16) 0.0505(9) Uani 1 1 d . A . H34A H 2.0435 0.7803 1.0605 0.061 Uiso 1 1 calc R . . H34B H 2.0861 0.8010 0.9965 0.061 Uiso 1 1 calc R . . C35 C 1.9877(2) 0.72615(19) 0.98666(15) 0.0440(8) Uani 1 1 d . . . H35A H 2.0054 0.7082 0.9457 0.053 Uiso 1 1 calc R A . H35B H 1.9468 0.7676 0.9807 0.053 Uiso 1 1 calc R . . C36 C 1.94744(17) 0.65859(17) 1.02106(12) 0.0321(6) Uani 1 1 d . A . H36 H 1.9310 0.6785 1.0622 0.039 Uiso 1 1 calc R . . C37 C 1.8021(2) 0.6821(2) 1.00293(19) 0.0681(12) Uani 1 1 d . . . H37A H 1.7517 0.6596 0.9863 0.102 Uiso 1 1 calc R A . H37B H 1.8128 0.7317 0.9830 0.102 Uiso 1 1 calc R . . H37C H 1.7959 0.6900 1.0471 0.102 Uiso 1 1 calc R . . C38 C 1.8811(2) 0.6171(2) 0.92530(13) 0.0503(9) Uani 1 1 d . . . H38A H 1.8920 0.6667 0.9055 0.075 Uiso 1 1 calc R A . H38B H 1.8306 0.5949 0.9087 0.075 Uiso 1 1 calc R . . H38C H 1.9268 0.5818 0.9175 0.075 Uiso 1 1 calc R . . C39 C 1.6591(5) 0.6516(6) 0.8224(4) 0.093(3) Uiso 0.67 1 d P B 1 H39A H 1.6633 0.6942 0.7931 0.140 Uiso 0.67 1 d PR B 1 H39B H 1.6848 0.6667 0.8612 0.140 Uiso 0.67 1 d PR B 1 H39C H 1.6013 0.6394 0.8295 0.140 Uiso 0.67 1 d PR B 1 C40 C 1.6995(2) 0.5855(2) 0.7987(2) 0.0519(16) Uiso 0.67 1 d PG B 1 C41 C 1.65683(19) 0.5168(3) 0.7911(3) 0.053(2) Uiso 0.67 1 d PG B 1 H41 H 1.6006 0.5140 0.8020 0.063 Uiso 0.67 1 calc PR B 1 C42 C 1.6964(2) 0.4523(2) 0.7676(3) 0.064(3) Uiso 0.67 1 d PG B 1 H42 H 1.6673 0.4054 0.7624 0.077 Uiso 0.67 1 calc PR B 1 C43 C 1.7787(2) 0.4566(2) 0.7517(2) 0.0523(15) Uiso 0.67 1 d PG B 1 H43 H 1.8057 0.4125 0.7356 0.063 Uiso 0.67 1 calc PR B 1 C44 C 1.82136(17) 0.5253(3) 0.75930(18) 0.0483(13) Uiso 0.67 1 d PG B 1 H44 H 1.8776 0.5281 0.7484 0.058 Uiso 0.67 1 calc PR B 1 C45 C 1.7818(2) 0.5898(2) 0.7828(2) 0.0394(11) Uiso 0.67 1 d PG B 1 H45 H 1.8109 0.6367 0.7880 0.047 Uiso 0.67 1 calc PR B 1 C39A C 1.6384(10) 0.6463(10) 0.8409(7) 0.073(5) Uiso 0.33 1 d P C 2 H39D H 1.6059 0.6789 0.8135 0.110 Uiso 0.33 1 d PR C 2 H39E H 1.6794 0.6779 0.8619 0.110 Uiso 0.33 1 d PR C 2 H39F H 1.6023 0.6222 0.8713 0.110 Uiso 0.33 1 d PR C 2 C40A C 1.6773(6) 0.5857(7) 0.8054(6) 0.083(5) Uiso 0.33 1 d PG C 2 C41A C 1.6546(5) 0.5104(7) 0.7914(8) 0.131(12) Uiso 0.33 1 d PG C 2 H41A H 1.6008 0.4930 0.8004 0.157 Uiso 0.33 1 calc PR C 2 C42A C 1.7106(7) 0.4607(5) 0.7642(7) 0.079(6) Uiso 0.33 1 d PG C 2 H42A H 1.6951 0.4093 0.7547 0.094 Uiso 0.33 1 calc PR C 2 C43A C 1.7893(6) 0.4862(6) 0.7511(5) 0.075(4) Uiso 0.33 1 d PG C 2 H43A H 1.8276 0.4522 0.7325 0.090 Uiso 0.33 1 calc PR C 2 C44A C 1.8121(4) 0.5614(6) 0.7651(4) 0.046(2) Uiso 0.33 1 d PG C 2 H44A H 1.8659 0.5789 0.7561 0.056 Uiso 0.33 1 calc PR C 2 C45A C 1.7561(6) 0.6112(5) 0.7922(5) 0.067(3) Uiso 0.33 1 d PG C 2 H45A H 1.7716 0.6626 0.8018 0.081 Uiso 0.33 1 calc PR C 2 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 0.0215(4) 0.0238(4) 0.0188(4) -0.0003(4) 0.0004(3) -0.0001(4) Na1 0.0483(7) 0.0578(8) 0.0617(8) 0.0001(7) 0.0014(7) -0.0037(8) Si1 0.0476(5) 0.0328(4) 0.0346(4) -0.0033(3) -0.0030(4) 0.0181(4) Si2 0.0435(5) 0.0247(4) 0.0399(4) 0.0023(3) -0.0053(4) -0.0107(4) Si3 0.0327(4) 0.0444(5) 0.0236(4) 0.0020(3) -0.0060(3) 0.0024(4) Si4 0.0399(4) 0.0306(4) 0.0355(4) 0.0106(4) 0.0085(4) 0.0124(4) Si5 0.0303(4) 0.0425(5) 0.0344(4) 0.0013(4) 0.0043(3) -0.0147(4) Si6 0.0340(4) 0.0511(5) 0.0225(4) -0.0037(3) -0.0038(3) -0.0124(4) N1 0.0360(12) 0.0207(10) 0.0245(12) -0.0008(9) -0.0052(10) -0.0001(10) N2 0.0275(11) 0.0287(12) 0.0210(11) 0.0082(9) 0.0019(9) 0.0029(10) N3 0.0256(11) 0.0338(12) 0.0216(11) -0.0038(9) -0.0021(9) -0.0074(11) N5 0.0366(13) 0.0467(15) 0.0271(12) 0.0097(11) 0.0051(10) 0.0086(12) N6 0.0411(14) 0.0340(13) 0.0255(12) -0.0005(10) -0.0094(10) 0.0111(11) N7 0.0334(13) 0.0442(15) 0.0370(13) 0.0073(12) -0.0047(10) 0.0151(12) C1 0.0322(16) 0.055(2) 0.057(2) -0.0149(17) 0.0003(15) 0.0196(16) C2 0.075(3) 0.0353(18) 0.060(2) -0.0115(16) 0.0033(19) 0.0192(19) C3 0.073(3) 0.073(3) 0.053(2) 0.0030(19) -0.0134(19) 0.043(2) C4 0.075(3) 0.060(2) 0.076(3) 0.036(2) -0.016(2) -0.030(2) C5 0.0335(16) 0.050(2) 0.0453(18) 0.0030(15) 0.0049(14) -0.0168(15) C6 0.064(2) 0.049(2) 0.074(3) -0.0193(19) -0.010(2) -0.0108(19) C7 0.052(2) 0.0496(19) 0.0299(16) -0.0085(15) -0.0068(14) 0.0081(17) C8 0.064(2) 0.064(2) 0.0267(15) 0.0099(15) -0.0026(16) 0.016(2) C9 0.052(2) 0.075(3) 0.061(2) -0.004(2) -0.0170(18) -0.015(2) C10 0.041(2) 0.077(3) 0.127(4) 0.012(3) 0.006(2) 0.033(2) C11 0.101(3) 0.0365(18) 0.049(2) 0.0130(15) 0.010(2) 0.005(2) C12 0.075(2) 0.0430(18) 0.0348(16) 0.0016(14) 0.0202(16) 0.0246(18) C13 0.0450(19) 0.068(2) 0.0358(17) 0.0141(16) 0.0081(15) -0.0209(18) C14 0.054(2) 0.045(2) 0.080(3) 0.0111(19) 0.0044(19) -0.0154(18) C15 0.0337(16) 0.061(2) 0.059(2) -0.0065(18) 0.0081(15) -0.0169(16) C16 0.106(3) 0.070(3) 0.0334(17) -0.0179(17) -0.009(2) -0.037(3) C17 0.0365(17) 0.120(4) 0.0419(19) 0.024(2) -0.0117(15) -0.011(2) C18 0.0380(16) 0.0499(18) 0.0191(13) 0.0042(14) 0.0042(12) -0.0011(16) C19 0.143(7) 0.048(4) 0.043(3) 0.003(3) 0.042(4) -0.006(5) C20 0.110(6) 0.064(5) 0.182(9) 0.029(5) 0.106(7) 0.036(5) C21 0.0376(17) 0.069(2) 0.051(2) 0.0243(18) 0.0161(15) 0.0140(17) C22 0.039(2) 0.093(3) 0.082(3) 0.038(3) 0.012(2) 0.008(2) C23 0.043(2) 0.116(4) 0.109(4) 0.048(3) -0.012(2) -0.020(3) C24 0.065(3) 0.082(3) 0.090(3) 0.011(3) -0.009(2) -0.025(3) C25 0.060(2) 0.066(3) 0.053(2) 0.0095(19) -0.0069(19) -0.008(2) C26 0.0337(15) 0.0504(18) 0.0285(15) 0.0175(14) -0.0015(12) 0.0019(16) C27 0.067(2) 0.0468(19) 0.0274(16) 0.0045(14) 0.0102(15) -0.0039(18) C28 0.0449(19) 0.059(2) 0.058(2) 0.0023(18) 0.0139(17) 0.0089(18) C29 0.055(2) 0.0416(19) 0.058(2) 0.0041(16) -0.0185(17) 0.0171(17) C30 0.0504(19) 0.055(2) 0.0296(16) 0.0096(15) -0.0061(14) -0.0025(17) C31 0.0347(15) 0.0363(16) 0.0255(14) -0.0004(12) 0.0012(12) 0.0106(13) C32 0.0305(15) 0.0518(19) 0.0381(17) 0.0026(15) -0.0050(13) 0.0097(15) C33 0.0327(17) 0.056(2) 0.064(2) 0.0020(18) 0.0008(16) 0.0020(16) C34 0.048(2) 0.044(2) 0.060(2) -0.0005(17) 0.0021(17) 0.0028(17) C35 0.0459(19) 0.0380(18) 0.0481(19) 0.0060(15) -0.0026(15) 0.0135(16) C36 0.0321(15) 0.0351(16) 0.0292(14) -0.0001(13) -0.0028(12) 0.0108(14) C37 0.0384(19) 0.058(2) 0.107(3) 0.001(2) -0.016(2) 0.0237(19) C38 0.065(2) 0.0471(19) 0.0386(18) 0.0105(15) -0.0188(16) -0.0088(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 N3 2.018(2) . ? Mg1 N1 2.022(2) . ? Mg1 N2 2.023(2) . ? Mg1 Si4 3.1857(11) . ? Mg1 Si5 3.1866(11) . ? Mg1 Si2 3.2001(11) . ? Mg1 Si1 3.2074(11) . ? Mg1 Si6 3.2167(11) . ? Mg1 Si3 3.2213(11) . ? Na1 N4 2.310(5) . ? Na1 N5 2.312(3) . ? Na1 N7 2.329(3) . ? Na1 N6 2.357(3) . ? Na1 N4A 2.383(7) . ? Si1 N1 1.701(2) . ? Si1 C1 1.866(3) . ? Si1 C3 1.871(3) . ? Si1 C2 1.897(3) . ? Si2 N1 1.696(2) . ? Si2 C5 1.875(3) . ? Si2 C6 1.882(3) . ? Si2 C4 1.883(3) . ? Si3 N2 1.705(2) . ? Si3 C7 1.871(3) . ? Si3 C9 1.884(4) . ? Si3 C8 1.887(3) . ? Si4 N2 1.690(2) . ? Si4 C10 1.869(4) . ? Si4 C12 1.877(3) . ? Si4 C11 1.884(3) . ? Si5 N3 1.700(2) . ? Si5 C15 1.874(3) . ? Si5 C13 1.883(3) . ? Si5 C14 1.888(4) . ? Si6 N3 1.704(2) . ? Si6 C18 1.870(3) . ? Si6 C17 1.880(4) . ? Si6 C16 1.903(3) . ? N5 C27 1.463(3) . ? N5 C28 1.468(4) . ? N5 C26 1.481(4) . ? N6 C30 1.475(4) . ? N6 C29 1.475(4) . ? N6 C31 1.480(4) . ? N7 C38 1.464(4) . ? N7 C36 1.487(4) . ? N7 C37 1.492(4) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? N4 C19 1.484(7) . ? N4 C20 1.488(6) . ? N4 C21 1.502(4) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C19A N4A 1.461(5) . ? C19A H19D 0.9800 . ? C19A H19E 0.9800 . ? C19A H19F 0.9800 . ? C20A N4A 1.473(5) . ? C20A H20D 0.9800 . ? C20A H20E 0.9800 . ? C20A H20F 0.9800 . ? N4A C21 1.449(4) . ? C21 C26 1.524(4) . ? C21 C22 1.531(5) . ? C21 H21 1.0000 . ? C22 C23 1.502(6) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.532(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.520(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.532(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.533(4) . ? C31 C32 1.547(4) . ? C31 H31 1.0000 . ? C32 C33 1.519(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.528(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.523(5) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.539(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.419(10) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.3900 . ? C40 C45 1.3900 . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C39A C40A 1.453(18) . ? C39A H39D 0.9800 . ? C39A H39E 0.9800 . ? C39A H39F 0.9800 . ? C40A C41A 1.3900 . ? C40A C45A 1.3900 . ? C41A C42A 1.3900 . ? C41A H41A 0.9500 . ? C42A C43A 1.3900 . ? C42A H42A 0.9500 . ? C43A C44A 1.3900 . ? C43A H43A 0.9500 . ? C44A C45A 1.3900 . ? C44A H44A 0.9500 . ? C45A H45A 0.9500 . ? 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 N3 Mg1 N1 120.05(10) . . ? N3 Mg1 N2 119.80(10) . . ? N1 Mg1 N2 120.15(10) . . ? N3 Mg1 Si4 100.32(7) . . ? N1 Mg1 Si4 134.59(8) . . ? N2 Mg1 Si4 27.95(6) . . ? N3 Mg1 Si5 28.18(6) . . ? N1 Mg1 Si5 133.56(8) . . ? N2 Mg1 Si5 100.97(7) . . ? Si4 Mg1 Si5 91.85(3) . . ? N3 Mg1 Si2 133.90(7) . . ? N1 Mg1 Si2 27.76(7) . . ? N2 Mg1 Si2 101.18(7) . . ? Si4 Mg1 Si2 108.15(3) . . ? Si5 Mg1 Si2 157.85(4) . . ? N3 Mg1 Si1 98.99(7) . . ? N1 Mg1 Si1 27.71(7) . . ? N2 Mg1 Si1 137.05(7) . . ? Si4 Mg1 Si1 160.55(4) . . ? Si5 Mg1 Si1 106.39(3) . . ? Si2 Mg1 Si1 55.36(3) . . ? N3 Mg1 Si6 27.51(6) . . ? N1 Mg1 Si6 101.60(7) . . ? N2 Mg1 Si6 133.15(7) . . ? Si4 Mg1 Si6 106.43(3) . . ? Si5 Mg1 Si6 55.69(2) . . ? Si2 Mg1 Si6 107.86(3) . . ? Si1 Mg1 Si6 89.78(3) . . ? N3 Mg1 Si3 135.04(7) . . ? N1 Mg1 Si3 100.39(7) . . ? N2 Mg1 Si3 27.49(6) . . ? Si4 Mg1 Si3 55.44(3) . . ? Si5 Mg1 Si3 108.54(3) . . ? Si2 Mg1 Si3 91.05(3) . . ? Si1 Mg1 Si3 110.70(3) . . ? Si6 Mg1 Si3 157.96(4) . . ? N4 Na1 N5 76.05(12) . . ? N4 Na1 N7 122.95(15) . . ? N5 Na1 N7 136.84(10) . . ? N4 Na1 N6 133.06(14) . . ? N5 Na1 N6 121.84(10) . . ? N7 Na1 N6 75.85(9) . . ? N4 Na1 N4A 12.20(19) . . ? N5 Na1 N4A 76.95(14) . . ? N7 Na1 N4A 113.90(16) . . ? N6 Na1 N4A 142.75(17) . . ? N1 Si1 C1 111.16(13) . . ? N1 Si1 C3 113.67(14) . . ? C1 Si1 C3 106.70(17) . . ? N1 Si1 C2 113.98(14) . . ? C1 Si1 C2 104.87(16) . . ? C3 Si1 C2 105.79(17) . . ? N1 Si1 Mg1 33.57(7) . . ? C1 Si1 Mg1 78.88(10) . . ? C3 Si1 Mg1 116.98(12) . . ? C2 Si1 Mg1 134.12(12) . . ? N1 Si2 C5 111.79(12) . . ? N1 Si2 C6 114.06(15) . . ? C5 Si2 C6 106.61(16) . . ? N1 Si2 C4 113.20(15) . . ? C5 Si2 C4 105.22(18) . . ? C6 Si2 C4 105.29(17) . . ? N1 Si2 Mg1 33.74(7) . . ? C5 Si2 Mg1 78.22(10) . . ? C6 Si2 Mg1 123.53(13) . . ? C4 Si2 Mg1 128.21(12) . . ? N2 Si3 C7 111.35(12) . . ? N2 Si3 C9 114.61(14) . . ? C7 Si3 C9 105.43(17) . . ? N2 Si3 C8 113.42(13) . . ? C7 Si3 C8 106.50(15) . . ? C9 Si3 C8 104.82(17) . . ? N2 Si3 Mg1 33.20(7) . . ? C7 Si3 Mg1 79.18(9) . . ? C9 Si3 Mg1 118.21(12) . . ? C8 Si3 Mg1 133.57(12) . . ? N2 Si4 C10 113.62(18) . . ? N2 Si4 C12 111.28(12) . . ? C10 Si4 C12 105.4(2) . . ? N2 Si4 C11 114.52(14) . . ? C10 Si4 C11 105.5(2) . . ? C12 Si4 C11 105.76(16) . . ? N2 Si4 Mg1 34.13(7) . . ? C10 Si4 Mg1 130.58(15) . . ? C12 Si4 Mg1 77.58(10) . . ? C11 Si4 Mg1 121.40(15) . . ? N3 Si5 C15 113.72(14) . . ? N3 Si5 C13 110.61(12) . . ? C15 Si5 C13 104.88(15) . . ? N3 Si5 C14 114.38(14) . . ? C15 Si5 C14 105.81(17) . . ? C13 Si5 C14 106.75(17) . . ? N3 Si5 Mg1 34.08(7) . . ? C15 Si5 Mg1 131.11(12) . . ? C13 Si5 Mg1 77.14(10) . . ? C14 Si5 Mg1 120.57(12) . . ? N3 Si6 C18 110.37(12) . . ? N3 Si6 C17 113.91(14) . . ? C18 Si6 C17 107.37(15) . . ? N3 Si6 C16 113.58(14) . . ? C18 Si6 C16 104.90(16) . . ? C17 Si6 C16 106.1(2) . . ? N3 Si6 Mg1 33.14(8) . . ? C18 Si6 Mg1 77.69(8) . . ? C17 Si6 Mg1 121.13(13) . . ? C16 Si6 Mg1 129.80(13) . . ? Si2 N1 Si1 122.38(12) . . ? Si2 N1 Mg1 118.50(12) . . ? Si1 N1 Mg1 118.72(12) . . ? Si4 N2 Si3 122.73(13) . . ? Si4 N2 Mg1 117.92(11) . . ? Si3 N2 Mg1 119.31(12) . . ? Si5 N3 Si6 122.92(13) . . ? Si5 N3 Mg1 117.74(11) . . ? Si6 N3 Mg1 119.35(12) . . ? C27 N5 C28 109.1(2) . . ? C27 N5 C26 113.1(2) . . ? C28 N5 C26 110.8(2) . . ? C27 N5 Na1 101.03(19) . . ? C28 N5 Na1 112.0(2) . . ? C26 N5 Na1 110.53(17) . . ? C30 N6 C29 109.1(2) . . ? C30 N6 C31 113.0(2) . . ? C29 N6 C31 111.6(2) . . ? C30 N6 Na1 100.82(18) . . ? C29 N6 Na1 113.19(19) . . ? C31 N6 Na1 108.79(16) . . ? C38 N7 C36 113.2(2) . . ? C38 N7 C37 109.3(3) . . ? C36 N7 C37 110.1(2) . . ? C38 N7 Na1 97.09(19) . . ? C36 N7 Na1 112.48(16) . . ? C37 N7 Na1 114.2(2) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10A 109.5 . . ? Si4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si4 C11 H11A 109.5 . . ? Si4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C19 N4 C20 108.7(6) . . ? C19 N4 C21 115.6(4) . . ? C20 N4 C21 111.4(6) . . ? C19 N4 Na1 96.7(4) . . ? C20 N4 Na1 112.8(4) . . ? C21 N4 Na1 110.9(3) . . ? N4A C19A H19D 109.5 . . ? N4A C19A H19E 109.5 . . ? H19D C19A H19E 109.5 . . ? N4A C19A H19F 109.5 . . ? H19D C19A H19F 109.5 . . ? H19E C19A H19F 109.5 . . ? N4A C20A H20D 109.5 . . ? N4A C20A H20E 109.5 . . ? H20D C20A H20E 109.5 . . ? N4A C20A H20F 109.5 . . ? H20D C20A H20F 109.5 . . ? H20E C20A H20F 109.5 . . ? C21 N4A C19A 107.3(7) . . ? C21 N4A C20A 116.9(7) . . ? C19A N4A C20A 110.5(7) . . ? C21 N4A Na1 109.3(4) . . ? C19A N4A Na1 91.6(6) . . ? C20A N4A Na1 117.9(6) . . ? N4A C21 N4 19.6(3) . . ? N4A C21 C26 119.2(4) . . ? N4 C21 C26 107.8(3) . . ? N4A C21 C22 117.8(4) . . ? N4 C21 C22 112.7(3) . . ? C26 C21 C22 110.1(3) . . ? N4A C21 H21 89.5 . . ? N4 C21 H21 108.7 . . ? C26 C21 H21 108.7 . . ? C22 C21 H21 108.7 . . ? C23 C22 C21 112.7(3) . . ? C23 C22 H22A 109.1 . . ? C21 C22 H22A 109.1 . . ? C23 C22 H22B 109.1 . . ? C21 C22 H22B 109.1 . . ? H22A C22 H22B 107.8 . . ? C22 C23 C24 110.8(3) . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C25 C24 C23 109.6(4) . . ? C25 C24 H24A 109.7 . . ? C23 C24 H24A 109.7 . . ? C25 C24 H24B 109.7 . . ? C23 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C24 C25 C26 112.2(3) . . ? C24 C25 H25A 109.2 . . ? C26 C25 H25A 109.2 . . ? C24 C25 H25B 109.2 . . ? C26 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? N5 C26 C21 113.0(3) . . ? N5 C26 C25 114.2(2) . . ? C21 C26 C25 110.0(3) . . ? N5 C26 H26 106.4 . . ? C21 C26 H26 106.4 . . ? C25 C26 H26 106.4 . . ? N5 C27 H27A 109.5 . . ? N5 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N5 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N5 C28 H28A 109.5 . . ? N5 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N5 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N6 C29 H29A 109.5 . . ? N6 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N6 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N6 C30 H30A 109.5 . . ? N6 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N6 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N6 C31 C36 112.1(2) . . ? N6 C31 C32 114.5(2) . . ? C36 C31 C32 109.7(2) . . ? N6 C31 H31 106.7 . . ? C36 C31 H31 106.7 . . ? C32 C31 H31 106.7 . . ? C33 C32 C31 113.2(2) . . ? C33 C32 H32A 108.9 . . ? C31 C32 H32A 108.9 . . ? C33 C32 H32B 108.9 . . ? C31 C32 H32B 108.9 . . ? H32A C32 H32B 107.7 . . ? C32 C33 C34 110.3(3) . . ? C32 C33 H33A 109.6 . . ? C34 C33 H33A 109.6 . . ? C32 C33 H33B 109.6 . . ? C34 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? C35 C34 C33 110.0(3) . . ? C35 C34 H34A 109.7 . . ? C33 C34 H34A 109.7 . . ? C35 C34 H34B 109.7 . . ? C33 C34 H34B 109.7 . . ? H34A C34 H34B 108.2 . . ? C34 C35 C36 112.4(2) . . ? C34 C35 H35A 109.1 . . ? C36 C35 H35A 109.1 . . ? C34 C35 H35B 109.1 . . ? C36 C35 H35B 109.1 . . ? H35A C35 H35B 107.9 . . ? N7 C36 C31 111.7(2) . . ? N7 C36 C35 114.0(2) . . ? C31 C36 C35 110.0(2) . . ? N7 C36 H36 106.9 . . ? C31 C36 H36 106.9 . . ? C35 C36 H36 106.9 . . ? N7 C37 H37A 109.5 . . ? N7 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N7 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N7 C38 H38A 109.5 . . ? N7 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N7 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 H39A 109.7 . . ? C40 C39 H39B 109.4 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.4 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C40 C39 H39D 135.1 . . ? H39A C39 H39D 65.2 . . ? H39B C39 H39D 114.2 . . ? H39C C39 H39D 45.7 . . ? C40 C39 H39E 120.8 . . ? H39A C39 H39E 101.0 . . ? H39B C39 H39E 11.8 . . ? H39C C39 H39E 105.9 . . ? H39D C39 H39E 103.4 . . ? C40 C39 H39F 105.8 . . ? H39A C39 H39F 139.7 . . ? H39B C39 H39F 75.1 . . ? H39C C39 H39F 38.7 . . ? H39D C39 H39F 76.3 . . ? H39E C39 H39F 75.8 . . ? C41 C40 C45 120.0 . . ? C41 C40 C39 120.1(5) . . ? C45 C40 C39 119.9(5) . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C42 120.0 . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C45 120.0 . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C44 C45 C40 120.0 . . ? C44 C45 H45 120.0 . . ? C40 C45 H45 120.0 . . ? C40A C39A H39A 84.4 . . ? C40A C39A H39B 99.7 . . ? H39A C39A H39B 83.9 . . ? C40A C39A H39C 94.0 . . ? H39A C39A H39C 95.3 . . ? H39B C39A H39C 166.1 . . ? C40A C39A H39D 109.2 . . ? H39A C39A H39D 50.0 . . ? H39B C39A H39D 120.2 . . ? H39C C39A H39D 51.8 . . ? C40A C39A H39E 110.7 . . ? H39A C39A H39E 79.5 . . ? H39B C39A H39E 12.6 . . ? H39C C39A H39E 153.9 . . ? H39D C39A H39E 109.5 . . ? C40A C39A H39F 108.5 . . ? H39A C39A H39F 159.2 . . ? H39B C39A H39F 109.0 . . ? H39C C39A H39F 68.2 . . ? H39D C39A H39F 109.5 . . ? H39E C39A H39F 109.5 . . ? C41A C40A C45A 120.0 . . ? C41A C40A C39A 132.7(10) . . ? C45A C40A C39A 106.6(10) . . ? C42A C41A C40A 120.0 . . ? C42A C41A H41A 120.0 . . ? C40A C41A H41A 120.0 . . ? C41A C42A C43A 120.0 . . ? C41A C42A H42A 120.0 . . ? C43A C42A H42A 120.0 . . ? C42A C43A C44A 120.0 . . ? C42A C43A H43A 120.0 . . ? C44A C43A H43A 120.0 . . ? C45A C44A C43A 120.0 . . ? C45A C44A H44A 120.0 . . ? C43A C44A H44A 120.0 . . ? C44A C45A C40A 120.0 . . ? C44A C45A H45A 120.0 . . ? C40A C45A H45A 120.0 . . ? 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 N3 Mg1 Si1 N1 -142.10(15) . . . . ? N2 Mg1 Si1 N1 62.62(16) . . . . ? Si4 Mg1 Si1 N1 30.97(16) . . . . ? Si5 Mg1 Si1 N1 -170.01(14) . . . . ? Si2 Mg1 Si1 N1 -4.03(13) . . . . ? Si6 Mg1 Si1 N1 -116.07(13) . . . . ? Si3 Mg1 Si1 N1 72.25(13) . . . . ? N3 Mg1 Si1 C1 53.85(12) . . . . ? N1 Mg1 Si1 C1 -164.05(17) . . . . ? N2 Mg1 Si1 C1 -101.43(14) . . . . ? Si4 Mg1 Si1 C1 -133.08(14) . . . . ? Si5 Mg1 Si1 C1 25.94(11) . . . . ? Si2 Mg1 Si1 C1 -168.08(11) . . . . ? Si6 Mg1 Si1 C1 79.88(11) . . . . ? Si3 Mg1 Si1 C1 -91.80(11) . . . . ? N3 Mg1 Si1 C3 -49.37(17) . . . . ? N1 Mg1 Si1 C3 92.7(2) . . . . ? N2 Mg1 Si1 C3 155.35(18) . . . . ? Si4 Mg1 Si1 C3 123.70(18) . . . . ? Si5 Mg1 Si1 C3 -77.27(16) . . . . ? Si2 Mg1 Si1 C3 88.71(16) . . . . ? Si6 Mg1 Si1 C3 -23.34(16) . . . . ? Si3 Mg1 Si1 C3 164.98(16) . . . . ? N3 Mg1 Si1 C2 153.85(19) . . . . ? N1 Mg1 Si1 C2 -64.1(2) . . . . ? N2 Mg1 Si1 C2 -1.4(2) . . . . ? Si4 Mg1 Si1 C2 -33.1(2) . . . . ? Si5 Mg1 Si1 C2 125.94(18) . . . . ? Si2 Mg1 Si1 C2 -68.08(18) . . . . ? Si6 Mg1 Si1 C2 179.88(18) . . . . ? Si3 Mg1 Si1 C2 8.20(18) . . . . ? N3 Mg1 Si2 N1 70.36(16) . . . . ? N2 Mg1 Si2 N1 -136.37(15) . . . . ? Si4 Mg1 Si2 N1 -164.39(13) . . . . ? Si5 Mg1 Si2 N1 42.06(15) . . . . ? Si1 Mg1 Si2 N1 4.02(13) . . . . ? Si6 Mg1 Si2 N1 80.88(13) . . . . ? Si3 Mg1 Si2 N1 -110.62(13) . . . . ? N3 Mg1 Si2 C5 -103.80(14) . . . . ? N1 Mg1 Si2 C5 -174.17(17) . . . . ? N2 Mg1 Si2 C5 49.47(12) . . . . ? Si4 Mg1 Si2 C5 21.45(10) . . . . ? Si5 Mg1 Si2 C5 -132.10(13) . . . . ? Si1 Mg1 Si2 C5 -170.15(10) . . . . ? Si6 Mg1 Si2 C5 -93.29(10) . . . . ? Si3 Mg1 Si2 C5 75.21(10) . . . . ? N3 Mg1 Si2 C6 153.95(17) . . . . ? N1 Mg1 Si2 C6 83.6(2) . . . . ? N2 Mg1 Si2 C6 -52.78(17) . . . . ? Si4 Mg1 Si2 C6 -80.80(16) . . . . ? Si5 Mg1 Si2 C6 125.65(17) . . . . ? Si1 Mg1 Si2 C6 87.61(15) . . . . ? Si6 Mg1 Si2 C6 164.46(15) . . . . ? Si3 Mg1 Si2 C6 -27.04(16) . . . . ? N3 Mg1 Si2 C4 -3.6(2) . . . . ? N1 Mg1 Si2 C4 -74.0(2) . . . . ? N2 Mg1 Si2 C4 149.7(2) . . . . ? Si4 Mg1 Si2 C4 121.65(19) . . . . ? Si5 Mg1 Si2 C4 -31.9(2) . . . . ? Si1 Mg1 Si2 C4 -69.94(19) . . . . ? Si6 Mg1 Si2 C4 6.9(2) . . . . ? Si3 Mg1 Si2 C4 175.42(19) . . . . ? N3 Mg1 Si3 N2 66.36(17) . . . . ? N1 Mg1 Si3 N2 -138.94(15) . . . . ? Si4 Mg1 Si3 N2 -1.18(13) . . . . ? Si5 Mg1 Si3 N2 77.88(14) . . . . ? Si2 Mg1 Si3 N2 -112.63(14) . . . . ? Si1 Mg1 Si3 N2 -165.70(14) . . . . ? Si6 Mg1 Si3 N2 36.99(16) . . . . ? N3 Mg1 Si3 C7 -99.34(15) . . . . ? N1 Mg1 Si3 C7 55.36(13) . . . . ? N2 Mg1 Si3 C7 -165.70(18) . . . . ? Si4 Mg1 Si3 C7 -166.88(12) . . . . ? Si5 Mg1 Si3 C7 -87.82(11) . . . . ? Si2 Mg1 Si3 C7 81.67(11) . . . . ? Si1 Mg1 Si3 C7 28.59(11) . . . . ? Si6 Mg1 Si3 C7 -128.72(14) . . . . ? N3 Mg1 Si3 C9 158.84(17) . . . . ? N1 Mg1 Si3 C9 -46.47(17) . . . . ? N2 Mg1 Si3 C9 92.5(2) . . . . ? Si4 Mg1 Si3 C9 91.30(15) . . . . ? Si5 Mg1 Si3 C9 170.36(15) . . . . ? Si2 Mg1 Si3 C9 -20.16(15) . . . . ? Si1 Mg1 Si3 C9 -73.23(15) . . . . ? Si6 Mg1 Si3 C9 129.46(17) . . . . ? N3 Mg1 Si3 C8 3.21(19) . . . . ? N1 Mg1 Si3 C8 157.91(17) . . . . ? N2 Mg1 Si3 C8 -63.1(2) . . . . ? Si4 Mg1 Si3 C8 -64.32(16) . . . . ? Si5 Mg1 Si3 C8 14.74(17) . . . . ? Si2 Mg1 Si3 C8 -175.78(16) . . . . ? Si1 Mg1 Si3 C8 131.15(16) . . . . ? Si6 Mg1 Si3 C8 -26.2(2) . . . . ? N3 Mg1 Si4 N2 -137.26(15) . . . . ? N1 Mg1 Si4 N2 69.34(16) . . . . ? Si5 Mg1 Si4 N2 -110.20(13) . . . . ? Si2 Mg1 Si4 N2 79.47(13) . . . . ? Si1 Mg1 Si4 N2 49.70(16) . . . . ? Si6 Mg1 Si4 N2 -164.86(14) . . . . ? Si3 Mg1 Si4 N2 1.16(13) . . . . ? N3 Mg1 Si4 C10 151.6(2) . . . . ? N1 Mg1 Si4 C10 -1.8(2) . . . . ? N2 Mg1 Si4 C10 -71.1(3) . . . . ? Si5 Mg1 Si4 C10 178.7(2) . . . . ? Si2 Mg1 Si4 C10 8.4(2) . . . . ? Si1 Mg1 Si4 C10 -21.4(2) . . . . ? Si6 Mg1 Si4 C10 124.0(2) . . . . ? Si3 Mg1 Si4 C10 -70.0(2) . . . . ? N3 Mg1 Si4 C12 51.83(13) . . . . ? N1 Mg1 Si4 C12 -101.57(16) . . . . ? N2 Mg1 Si4 C12 -170.91(18) . . . . ? Si5 Mg1 Si4 C12 78.89(12) . . . . ? Si2 Mg1 Si4 C12 -91.43(12) . . . . ? Si1 Mg1 Si4 C12 -121.21(16) . . . . ? Si6 Mg1 Si4 C12 24.24(12) . . . . ? Si3 Mg1 Si4 C12 -169.75(12) . . . . ? N3 Mg1 Si4 C11 -49.20(15) . . . . ? N1 Mg1 Si4 C11 157.40(16) . . . . ? N2 Mg1 Si4 C11 88.06(18) . . . . ? Si5 Mg1 Si4 C11 -22.14(14) . . . . ? Si2 Mg1 Si4 C11 167.54(13) . . . . ? Si1 Mg1 Si4 C11 137.76(16) . . . . ? Si6 Mg1 Si4 C11 -76.79(14) . . . . ? Si3 Mg1 Si4 C11 89.22(13) . . . . ? N1 Mg1 Si5 N3 71.84(17) . . . . ? N2 Mg1 Si5 N3 -135.24(15) . . . . ? Si4 Mg1 Si5 N3 -108.62(14) . . . . ? Si2 Mg1 Si5 N3 46.33(16) . . . . ? Si1 Mg1 Si5 N3 78.23(14) . . . . ? Si6 Mg1 Si5 N3 0.09(14) . . . . ? Si3 Mg1 Si5 N3 -162.61(14) . . . . ? N3 Mg1 Si5 C15 -70.3(2) . . . . ? N1 Mg1 Si5 C15 1.53(18) . . . . ? N2 Mg1 Si5 C15 154.45(16) . . . . ? Si4 Mg1 Si5 C15 -178.92(15) . . . . ? Si2 Mg1 Si5 C15 -23.98(19) . . . . ? Si1 Mg1 Si5 C15 7.93(15) . . . . ? Si6 Mg1 Si5 C15 -70.22(15) . . . . ? Si3 Mg1 Si5 C15 127.08(15) . . . . ? N3 Mg1 Si5 C13 -168.96(19) . . . . ? N1 Mg1 Si5 C13 -97.13(15) . . . . ? N2 Mg1 Si5 C13 55.79(14) . . . . ? Si4 Mg1 Si5 C13 82.42(12) . . . . ? Si2 Mg1 Si5 C13 -122.64(15) . . . . ? Si1 Mg1 Si5 C13 -90.73(12) . . . . ? Si6 Mg1 Si5 C13 -168.88(13) . . . . ? Si3 Mg1 Si5 C13 28.43(13) . . . . ? N3 Mg1 Si5 C14 89.0(2) . . . . ? N1 Mg1 Si5 C14 160.84(17) . . . . ? N2 Mg1 Si5 C14 -46.24(16) . . . . ? Si4 Mg1 Si5 C14 -19.62(14) . . . . ? Si2 Mg1 Si5 C14 135.32(16) . . . . ? Si1 Mg1 Si5 C14 167.23(14) . . . . ? Si6 Mg1 Si5 C14 89.08(14) . . . . ? Si3 Mg1 Si5 C14 -73.61(15) . . . . ? N1 Mg1 Si6 N3 -135.46(16) . . . . ? N2 Mg1 Si6 N3 71.01(17) . . . . ? Si4 Mg1 Si6 N3 80.67(14) . . . . ? Si5 Mg1 Si6 N3 -0.09(14) . . . . ? Si2 Mg1 Si6 N3 -163.46(15) . . . . ? Si1 Mg1 Si6 N3 -110.22(14) . . . . ? Si3 Mg1 Si6 N3 48.63(17) . . . . ? N3 Mg1 Si6 C18 -170.37(18) . . . . ? N1 Mg1 Si6 C18 54.17(13) . . . . ? N2 Mg1 Si6 C18 -99.37(14) . . . . ? Si4 Mg1 Si6 C18 -89.70(11) . . . . ? Si5 Mg1 Si6 C18 -170.46(11) . . . . ? Si2 Mg1 Si6 C18 26.17(11) . . . . ? Si1 Mg1 Si6 C18 79.41(10) . . . . ? Si3 Mg1 Si6 C18 -121.74(14) . . . . ? N3 Mg1 Si6 C17 86.6(2) . . . . ? N1 Mg1 Si6 C17 -48.85(16) . . . . ? N2 Mg1 Si6 C17 157.62(16) . . . . ? Si4 Mg1 Si6 C17 167.28(14) . . . . ? Si5 Mg1 Si6 C17 86.52(14) . . . . ? Si2 Mg1 Si6 C17 -76.85(14) . . . . ? Si1 Mg1 Si6 C17 -23.60(14) . . . . ? Si3 Mg1 Si6 C17 135.24(16) . . . . ? N3 Mg1 Si6 C16 -71.1(2) . . . . ? N1 Mg1 Si6 C16 153.42(18) . . . . ? N2 Mg1 Si6 C16 -0.12(19) . . . . ? Si4 Mg1 Si6 C16 9.54(17) . . . . ? Si5 Mg1 Si6 C16 -71.21(17) . . . . ? Si2 Mg1 Si6 C16 125.41(17) . . . . ? Si1 Mg1 Si6 C16 178.66(17) . . . . ? Si3 Mg1 Si6 C16 -22.5(2) . . . . ? C5 Si2 N1 Si1 -166.45(14) . . . . ? C6 Si2 N1 Si1 72.5(2) . . . . ? C4 Si2 N1 Si1 -47.8(2) . . . . ? Mg1 Si2 N1 Si1 -172.6(2) . . . . ? C5 Si2 N1 Mg1 6.15(18) . . . . ? C6 Si2 N1 Mg1 -114.88(17) . . . . ? C4 Si2 N1 Mg1 124.76(18) . . . . ? C1 Si1 N1 Si2 -170.61(15) . . . . ? C3 Si1 N1 Si2 69.0(2) . . . . ? C2 Si1 N1 Si2 -52.4(2) . . . . ? Mg1 Si1 N1 Si2 172.6(2) . . . . ? C1 Si1 N1 Mg1 16.80(18) . . . . ? C3 Si1 N1 Mg1 -103.60(19) . . . . ? C2 Si1 N1 Mg1 135.05(15) . . . . ? N3 Mg1 N1 Si2 -128.37(12) . . . . ? N2 Mg1 N1 Si2 51.53(16) . . . . ? Si4 Mg1 N1 Si2 21.05(18) . . . . ? Si5 Mg1 N1 Si2 -159.60(8) . . . . ? Si1 Mg1 N1 Si2 -172.9(2) . . . . ? Si6 Mg1 N1 Si2 -106.39(11) . . . . ? Si3 Mg1 N1 Si2 72.05(12) . . . . ? N3 Mg1 N1 Si1 44.51(16) . . . . ? N2 Mg1 N1 Si1 -135.60(12) . . . . ? Si4 Mg1 N1 Si1 -166.08(7) . . . . ? Si5 Mg1 N1 Si1 13.28(18) . . . . ? Si2 Mg1 N1 Si1 172.9(2) . . . . ? Si6 Mg1 N1 Si1 66.49(12) . . . . ? Si3 Mg1 N1 Si1 -115.07(11) . . . . ? C10 Si4 N2 Si3 -49.5(2) . . . . ? C12 Si4 N2 Si3 -168.33(16) . . . . ? C11 Si4 N2 Si3 71.8(2) . . . . ? Mg1 Si4 N2 Si3 -177.9(2) . . . . ? C10 Si4 N2 Mg1 128.34(19) . . . . ? C12 Si4 N2 Mg1 9.53(19) . . . . ? C11 Si4 N2 Mg1 -110.34(18) . . . . ? C7 Si3 N2 Si4 -167.07(16) . . . . ? C9 Si3 N2 Si4 73.4(2) . . . . ? C8 Si3 N2 Si4 -47.0(2) . . . . ? Mg1 Si3 N2 Si4 177.8(2) . . . . ? C7 Si3 N2 Mg1 15.10(18) . . . . ? C9 Si3 N2 Mg1 -104.46(18) . . . . ? C8 Si3 N2 Mg1 135.21(16) . . . . ? N3 Mg1 N2 Si4 50.30(16) . . . . ? N1 Mg1 N2 Si4 -129.59(13) . . . . ? Si5 Mg1 N2 Si4 72.84(12) . . . . ? Si2 Mg1 N2 Si4 -107.77(12) . . . . ? Si1 Mg1 N2 Si4 -158.12(8) . . . . ? Si6 Mg1 N2 Si4 20.09(17) . . . . ? Si3 Mg1 N2 Si4 -177.9(2) . . . . ? N3 Mg1 N2 Si3 -131.76(13) . . . . ? N1 Mg1 N2 Si3 48.34(17) . . . . ? Si4 Mg1 N2 Si3 177.9(2) . . . . ? Si5 Mg1 N2 Si3 -109.23(12) . . . . ? Si2 Mg1 N2 Si3 70.17(12) . . . . ? Si1 Mg1 N2 Si3 19.82(19) . . . . ? Si6 Mg1 N2 Si3 -161.98(8) . . . . ? C15 Si5 N3 Si6 -50.6(2) . . . . ? C13 Si5 N3 Si6 -168.34(17) . . . . ? C14 Si5 N3 Si6 71.1(2) . . . . ? Mg1 Si5 N3 Si6 -179.8(3) . . . . ? C15 Si5 N3 Mg1 129.21(16) . . . . ? C13 Si5 N3 Mg1 11.50(19) . . . . ? C14 Si5 N3 Mg1 -109.07(17) . . . . ? C18 Si6 N3 Si5 -170.12(16) . . . . ? C17 Si6 N3 Si5 69.0(2) . . . . ? C16 Si6 N3 Si5 -52.7(2) . . . . ? Mg1 Si6 N3 Si5 179.8(3) . . . . ? C18 Si6 N3 Mg1 10.04(19) . . . . ? C17 Si6 N3 Mg1 -110.82(19) . . . . ? C16 Si6 N3 Mg1 127.51(18) . . . . ? N1 Mg1 N3 Si5 -127.30(13) . . . . ? N2 Mg1 N3 Si5 52.80(16) . . . . ? Si4 Mg1 N3 Si5 74.31(13) . . . . ? Si2 Mg1 N3 Si5 -157.76(8) . . . . ? Si1 Mg1 N3 Si5 -108.03(12) . . . . ? Si6 Mg1 N3 Si5 -179.8(2) . . . . ? Si3 Mg1 N3 Si5 23.64(19) . . . . ? N1 Mg1 N3 Si6 52.54(17) . . . . ? N2 Mg1 N3 Si6 -127.35(13) . . . . ? Si4 Mg1 N3 Si6 -105.84(13) . . . . ? Si5 Mg1 N3 Si6 179.8(2) . . . . ? Si2 Mg1 N3 Si6 22.09(19) . . . . ? Si1 Mg1 N3 Si6 71.82(13) . . . . ? Si3 Mg1 N3 Si6 -156.51(9) . . . . ? N4 Na1 N5 C27 111.1(2) . . . . ? N7 Na1 N5 C27 -12.5(3) . . . . ? N6 Na1 N5 C27 -116.51(19) . . . . ? N4A Na1 N5 C27 98.6(3) . . . . ? N4 Na1 N5 C28 -132.9(2) . . . . ? N7 Na1 N5 C28 103.4(2) . . . . ? N6 Na1 N5 C28 -0.5(2) . . . . ? N4A Na1 N5 C28 -145.4(3) . . . . ? N4 Na1 N5 C26 -8.9(2) . . . . ? N7 Na1 N5 C26 -132.56(18) . . . . ? N6 Na1 N5 C26 123.47(17) . . . . ? N4A Na1 N5 C26 -21.4(2) . . . . ? N4 Na1 N6 C30 -23.1(3) . . . . ? N5 Na1 N6 C30 -124.13(18) . . . . ? N7 Na1 N6 C30 99.07(19) . . . . ? N4A Na1 N6 C30 -12.0(3) . . . . ? N4 Na1 N6 C29 93.3(3) . . . . ? N5 Na1 N6 C29 -7.8(2) . . . . ? N7 Na1 N6 C29 -144.6(2) . . . . ? N4A Na1 N6 C29 104.4(3) . . . . ? N4 Na1 N6 C31 -142.1(2) . . . . ? N5 Na1 N6 C31 116.85(17) . . . . ? N7 Na1 N6 C31 -19.95(16) . . . . ? N4A Na1 N6 C31 -131.0(3) . . . . ? N4 Na1 N7 C38 -114.1(2) . . . . ? N5 Na1 N7 C38 -8.4(2) . . . . ? N6 Na1 N7 C38 113.41(19) . . . . ? N4A Na1 N7 C38 -104.8(2) . . . . ? N4 Na1 N7 C36 127.1(2) . . . . ? N5 Na1 N7 C36 -127.14(19) . . . . ? N6 Na1 N7 C36 -5.38(17) . . . . ? N4A Na1 N7 C36 136.5(2) . . . . ? N4 Na1 N7 C37 0.8(3) . . . . ? N5 Na1 N7 C37 106.5(2) . . . . ? N6 Na1 N7 C37 -131.7(2) . . . . ? N4A Na1 N7 C37 10.1(3) . . . . ? N5 Na1 N4 C19 102.0(3) . . . . ? N7 Na1 N4 C19 -120.7(3) . . . . ? N6 Na1 N4 C19 -18.8(4) . . . . ? N4A Na1 N4 C19 -165.3(9) . . . . ? N5 Na1 N4 C20 -144.5(6) . . . . ? N7 Na1 N4 C20 -7.2(6) . . . . ? N6 Na1 N4 C20 94.7(6) . . . . ? N4A Na1 N4 C20 -51.7(9) . . . . ? N5 Na1 N4 C21 -18.7(3) . . . . ? N7 Na1 N4 C21 118.6(3) . . . . ? N6 Na1 N4 C21 -139.5(3) . . . . ? N4A Na1 N4 C21 74.1(7) . . . . ? N4 Na1 N4A C21 -80.5(8) . . . . ? N5 Na1 N4A C21 3.8(3) . . . . ? N7 Na1 N4A C21 139.5(3) . . . . ? N6 Na1 N4A C21 -122.4(3) . . . . ? N4 Na1 N4A C19A 28.4(8) . . . . ? N5 Na1 N4A C19A 112.7(5) . . . . ? N7 Na1 N4A C19A -111.5(5) . . . . ? N6 Na1 N4A C19A -13.4(6) . . . . ? N4 Na1 N4A C20A 142.7(11) . . . . ? N5 Na1 N4A C20A -133.0(6) . . . . ? N7 Na1 N4A C20A 2.7(6) . . . . ? N6 Na1 N4A C20A 100.8(7) . . . . ? C19A N4A C21 N4 -24.9(11) . . . . ? C20A N4A C21 N4 -149.6(16) . . . . ? Na1 N4A C21 N4 73.2(12) . . . . ? C19A N4A C21 C26 -83.1(7) . . . . ? C20A N4A C21 C26 152.2(6) . . . . ? Na1 N4A C21 C26 14.9(5) . . . . ? C19A N4A C21 C22 54.7(8) . . . . ? C20A N4A C21 C22 -70.0(8) . . . . ? Na1 N4A C21 C22 152.7(3) . . . . ? C19 N4 C21 N4A 164.8(15) . . . . ? C20 N4 C21 N4A 40.2(11) . . . . ? Na1 N4 C21 N4A -86.4(12) . . . . ? C19 N4 C21 C26 -66.4(5) . . . . ? C20 N4 C21 C26 169.0(4) . . . . ? Na1 N4 C21 C26 42.4(4) . . . . ? C19 N4 C21 C22 55.4(6) . . . . ? C20 N4 C21 C22 -69.3(5) . . . . ? Na1 N4 C21 C22 164.2(3) . . . . ? N4A C21 C22 C23 162.4(4) . . . . ? N4 C21 C22 C23 -176.6(4) . . . . ? C26 C21 C22 C23 -56.2(4) . . . . ? C21 C22 C23 C24 56.5(4) . . . . ? C22 C23 C24 C25 -55.8(5) . . . . ? C23 C24 C25 C26 57.0(4) . . . . ? C27 N5 C26 C21 -76.6(3) . . . . ? C28 N5 C26 C21 160.5(3) . . . . ? Na1 N5 C26 C21 35.9(3) . . . . ? C27 N5 C26 C25 50.1(3) . . . . ? C28 N5 C26 C25 -72.7(3) . . . . ? Na1 N5 C26 C25 162.6(2) . . . . ? N4A C21 C26 N5 -35.3(5) . . . . ? N4 C21 C26 N5 -52.7(4) . . . . ? C22 C21 C26 N5 -176.1(3) . . . . ? N4A C21 C26 C25 -164.2(4) . . . . ? N4 C21 C26 C25 178.4(3) . . . . ? C22 C21 C26 C25 55.0(3) . . . . ? C24 C25 C26 N5 174.4(3) . . . . ? C24 C25 C26 C21 -57.3(4) . . . . ? C30 N6 C31 C36 -68.2(3) . . . . ? C29 N6 C31 C36 168.4(2) . . . . ? Na1 N6 C31 C36 42.9(2) . . . . ? C30 N6 C31 C32 57.6(3) . . . . ? C29 N6 C31 C32 -65.7(3) . . . . ? Na1 N6 C31 C32 168.71(18) . . . . ? N6 C31 C32 C33 177.5(3) . . . . ? C36 C31 C32 C33 -55.4(3) . . . . ? C31 C32 C33 C34 56.0(4) . . . . ? C32 C33 C34 C35 -55.8(4) . . . . ? C33 C34 C35 C36 57.8(4) . . . . ? C38 N7 C36 C31 -79.3(3) . . . . ? C37 N7 C36 C31 158.1(3) . . . . ? Na1 N7 C36 C31 29.6(3) . . . . ? C38 N7 C36 C35 46.2(3) . . . . ? C37 N7 C36 C35 -76.4(3) . . . . ? Na1 N7 C36 C35 155.08(19) . . . . ? N6 C31 C36 N7 -49.6(3) . . . . ? C32 C31 C36 N7 -178.0(2) . . . . ? N6 C31 C36 C35 -177.2(2) . . . . ? C32 C31 C36 C35 54.4(3) . . . . ? C34 C35 C36 N7 176.1(2) . . . . ? C34 C35 C36 C31 -57.6(3) . . . . ? C45 C40 C41 C42 0.0 . . . . ? C39 C40 C41 C42 179.7(6) . . . . ? C40 C41 C42 C43 0.0 . . . . ? C41 C42 C43 C44 0.0 . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C40 0.0 . . . . ? C41 C40 C45 C44 0.0 . . . . ? C39 C40 C45 C44 -179.7(6) . . . . ? C45A C40A C41A C42A 0.0 . . . . ? C39A C40A C41A C42A -169.5(14) . . . . ? C40A C41A C42A C43A 0.0 . . . . ? C41A C42A C43A C44A 0.0 . . . . ? C42A C43A C44A C45A 0.0 . . . . ? C43A C44A C45A C40A 0.0 . . . . ? C41A C40A C45A C44A 0.0 . . . . ? C39A C40A C45A C44A 172.0(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.577 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.055 #===END #----------------------------------------------------- #----------COMPOUND 5--------------------------------- #----------------------------------------------------- data_pgagem20 _database_code_depnum_ccdc_archive 'CCDC 808247' #TrackingRef '- 7forpaper.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H80 K Mg N5 Si6' _chemical_formula_weight 778.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.2009 0.2494 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.2778(3) _cell_length_b 20.7952(6) _cell_length_c 18.5454(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.334(3) _cell_angle_gamma 90.00 _cell_volume 4733.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 12933 _cell_measurement_theta_min 2.3999 _cell_measurement_theta_max 29.8031 _exptl_crystal_description fragment _exptl_crystal_colour colourless _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1712 _exptl_absorpt_coefficient_mu 0.304 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 45075 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_sigmaI/netI 0.1217 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 27.00 _reflns_number_total 19412 _reflns_number_gt 13133 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0168P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(3) _chemical_absolute_configuration ad _refine_ls_number_reflns 19412 _refine_ls_number_parameters 865 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0587 _refine_ls_wR_factor_gt 0.0551 _refine_ls_goodness_of_fit_ref 0.798 _refine_ls_restrained_S_all 0.798 _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 K1 K 0.74350(4) -0.13138(3) 0.20824(3) 0.02410(15) Uani 1 1 d . . . K2 K 0.73611(5) 0.36984(3) 0.30198(3) 0.03123(17) Uani 1 1 d . . . Mg1 Mg 0.98183(6) 0.17899(5) 0.08796(4) 0.0173(2) Uani 1 1 d . . . Mg2 Mg 1.03263(7) 0.17890(5) 0.58373(5) 0.0185(2) Uani 1 1 d . . . Si1 Si 0.81933(6) 0.06291(4) 0.04938(4) 0.02075(19) Uani 1 1 d . . . Si2 Si 0.72625(6) 0.17696(4) 0.12272(4) 0.02144(19) Uani 1 1 d . . . Si3 Si 1.10834(6) 0.08837(4) 0.20444(4) 0.0240(2) Uani 1 1 d . . . Si4 Si 1.22885(6) 0.13359(4) 0.07645(4) 0.01950(19) Uani 1 1 d . . . Si5 Si 1.04783(6) 0.32646(4) 0.11248(4) 0.02043(19) Uani 1 1 d . . . Si6 Si 0.94986(6) 0.29026(4) -0.03180(4) 0.02143(19) Uani 1 1 d . . . Si7 Si 1.19929(6) 0.06852(4) 0.53802(4) 0.0246(2) Uani 1 1 d . . . Si8 Si 1.28778(6) 0.17954(4) 0.62215(4) 0.02032(18) Uani 1 1 d . . . Si9 Si 0.79071(6) 0.12749(4) 0.57050(4) 0.0263(2) Uani 1 1 d . . . Si10 Si 0.92095(7) 0.08315(4) 0.69828(5) 0.0336(2) Uani 1 1 d . . . Si11 Si 0.96086(6) 0.32436(4) 0.61215(4) 0.02172(19) Uani 1 1 d . . . Si12 Si 1.05305(6) 0.29385(4) 0.46790(4) 0.02044(19) Uani 1 1 d . . . N1 N 0.83297(15) 0.13564(10) 0.08870(11) 0.0163(5) Uani 1 1 d . . . N2 N 1.11312(15) 0.12959(10) 0.12503(11) 0.0177(5) Uani 1 1 d . . . N3 N 0.99420(16) 0.27138(10) 0.05334(11) 0.0181(5) Uani 1 1 d . . . N4 N 1.18288(15) 0.13854(10) 0.58264(11) 0.0190(5) Uani 1 1 d . . . N5 N 0.90810(16) 0.12642(11) 0.62063(11) 0.0224(6) Uani 1 1 d . . . N6 N 1.01365(16) 0.27202(10) 0.55169(11) 0.0176(5) Uani 1 1 d . . . N7 N 0.56884(16) -0.07399(10) 0.27707(11) 0.0184(5) Uani 1 1 d . . . N8 N 0.52931(16) -0.18095(11) 0.17521(12) 0.0212(6) Uani 1 1 d . . . N9 N 0.57146(17) 0.41016(11) 0.20801(12) 0.0236(6) Uani 1 1 d . . . N10 N 0.52168(16) 0.35824(11) 0.35055(11) 0.0229(6) Uani 1 1 d . . . C1 C 0.9425(2) 0.04043(14) -0.00293(15) 0.0296(8) Uani 1 1 d . . . H1A H 0.9498 0.0698 -0.0438 0.044 Uiso 1 1 calc R . . H1B H 0.9346 -0.0037 -0.0208 0.044 Uiso 1 1 calc R . . H1C H 1.0076 0.0434 0.0285 0.044 Uiso 1 1 calc R . . C2 C 0.6981(2) 0.05540(15) -0.01477(15) 0.0337(8) Uani 1 1 d . . . H2A H 0.6308 0.0607 0.0120 0.051 Uiso 1 1 calc R . . H2B H 0.6986 0.0129 -0.0375 0.051 Uiso 1 1 calc R . . H2C H 0.7021 0.0887 -0.0520 0.051 Uiso 1 1 calc R . . C3 C 0.7995(2) -0.00454(13) 0.11648(15) 0.0265(7) Uani 1 1 d . . . H3A H 0.8608 -0.0051 0.1513 0.040 Uiso 1 1 calc R . . H3B H 0.7960 -0.0457 0.0909 0.040 Uiso 1 1 calc R . . H3C H 0.7315 0.0023 0.1420 0.040 Uiso 1 1 calc R . . C4 C 0.6426(2) 0.22084(15) 0.05233(16) 0.0375(9) Uani 1 1 d . . . H4A H 0.6884 0.2523 0.0280 0.056 Uiso 1 1 calc R . . H4B H 0.5823 0.2432 0.0754 0.056 Uiso 1 1 calc R . . H4C H 0.6133 0.1900 0.0169 0.056 Uiso 1 1 calc R . . C5 C 0.6283(2) 0.12539(14) 0.17347(16) 0.0308(8) Uani 1 1 d . . . H5A H 0.5952 0.0937 0.1406 0.046 Uiso 1 1 calc R . . H5B H 0.5711 0.1525 0.1935 0.046 Uiso 1 1 calc R . . H5C H 0.6675 0.1031 0.2128 0.046 Uiso 1 1 calc R . . C6 C 0.7712(2) 0.24023(14) 0.18893(16) 0.0333(8) Uani 1 1 d . . . H6A H 0.8066 0.2197 0.2309 0.050 Uiso 1 1 calc R . . H6B H 0.7077 0.2647 0.2045 0.050 Uiso 1 1 calc R . . H6C H 0.8228 0.2693 0.1661 0.050 Uiso 1 1 calc R . . C7 C 1.2265(2) 0.10501(16) 0.26746(15) 0.0376(9) Uani 1 1 d . . . H7A H 1.2941 0.0911 0.2452 0.056 Uiso 1 1 calc R . . H7B H 1.2168 0.0814 0.3126 0.056 Uiso 1 1 calc R . . H7C H 1.2302 0.1512 0.2776 0.056 Uiso 1 1 calc R . . C8 C 0.9824(2) 0.10931(15) 0.25566(15) 0.0336(8) Uani 1 1 d . . . H8A H 0.9839 0.1551 0.2682 0.050 Uiso 1 1 calc R . . H8B H 0.9803 0.0835 0.2998 0.050 Uiso 1 1 calc R . . H8C H 0.9176 0.1002 0.2256 0.050 Uiso 1 1 calc R . . C9 C 1.1056(2) -0.00144(14) 0.19284(17) 0.0373(9) Uani 1 1 d . . . H9A H 1.0458 -0.0133 0.1595 0.056 Uiso 1 1 calc R . . H9B H 1.0945 -0.0219 0.2397 0.056 Uiso 1 1 calc R . . H9C H 1.1749 -0.0159 0.1733 0.056 Uiso 1 1 calc R . . C10 C 1.3118(2) 0.05764(14) 0.07725(15) 0.0330(8) Uani 1 1 d . . . H10A H 1.3399 0.0494 0.1263 0.049 Uiso 1 1 calc R . . H10B H 1.3728 0.0623 0.0445 0.049 Uiso 1 1 calc R . . H10C H 1.2658 0.0216 0.0613 0.049 Uiso 1 1 calc R . . C11 C 1.1967(2) 0.15176(14) -0.02080(14) 0.0319(8) Uani 1 1 d . . . H11A H 1.1507 0.1175 -0.0413 0.048 Uiso 1 1 calc R . . H11B H 1.2645 0.1544 -0.0474 0.048 Uiso 1 1 calc R . . H11C H 1.1579 0.1929 -0.0245 0.048 Uiso 1 1 calc R . . C12 C 1.3267(2) 0.19638(14) 0.11024(15) 0.0291(8) Uani 1 1 d . . . H12A H 1.2935 0.2390 0.1047 0.044 Uiso 1 1 calc R . . H12B H 1.3935 0.1944 0.0824 0.044 Uiso 1 1 calc R . . H12C H 1.3444 0.1886 0.1613 0.044 Uiso 1 1 calc R . . C13 C 1.0863(2) 0.28873(14) 0.20109(14) 0.0279(7) Uani 1 1 d . . . H13A H 1.0210 0.2714 0.2234 0.042 Uiso 1 1 calc R . . H13B H 1.1197 0.3212 0.2329 0.042 Uiso 1 1 calc R . . H13C H 1.1385 0.2539 0.1933 0.042 Uiso 1 1 calc R . . C14 C 1.1728(2) 0.36815(14) 0.08007(14) 0.0306(7) Uani 1 1 d . . . H14A H 1.2273 0.3360 0.0669 0.046 Uiso 1 1 calc R . . H14B H 1.2028 0.3957 0.1185 0.046 Uiso 1 1 calc R . . H14C H 1.1538 0.3945 0.0378 0.046 Uiso 1 1 calc R . . C15 C 0.9505(2) 0.39309(14) 0.13640(16) 0.0375(9) Uani 1 1 d . . . H15A H 0.9366 0.4202 0.0940 0.056 Uiso 1 1 calc R . . H15B H 0.9826 0.4192 0.1754 0.056 Uiso 1 1 calc R . . H15C H 0.8817 0.3744 0.1522 0.056 Uiso 1 1 calc R . . C16 C 0.8464(2) 0.35728(15) -0.03711(15) 0.0347(8) Uani 1 1 d . . . H16A H 0.7863 0.3477 -0.0050 0.052 Uiso 1 1 calc R . . H16B H 0.8182 0.3612 -0.0868 0.052 Uiso 1 1 calc R . . H16C H 0.8811 0.3978 -0.0223 0.052 Uiso 1 1 calc R . . C17 C 0.8894(2) 0.21877(14) -0.07916(14) 0.0301(8) Uani 1 1 d . . . H17A H 0.9456 0.1857 -0.0847 0.045 Uiso 1 1 calc R . . H17B H 0.8612 0.2317 -0.1268 0.045 Uiso 1 1 calc R . . H17C H 0.8298 0.2014 -0.0508 0.045 Uiso 1 1 calc R . . C18 C 1.0604(2) 0.31798(14) -0.09430(14) 0.0299(8) Uani 1 1 d . . . H18A H 1.0978 0.3554 -0.0732 0.045 Uiso 1 1 calc R . . H18B H 1.0276 0.3298 -0.1411 0.045 Uiso 1 1 calc R . . H18C H 1.1129 0.2831 -0.1009 0.045 Uiso 1 1 calc R . . C19 C 0.6446(2) -0.03021(14) 0.31585(15) 0.0278(7) Uani 1 1 d . . . H19A H 0.6713 0.0020 0.2811 0.033 Uiso 1 1 calc R . . H19B H 0.7083 -0.0555 0.3331 0.033 Uiso 1 1 calc R . . C20 C 0.5982(2) 0.00526(15) 0.37958(16) 0.0349(8) Uani 1 1 d . . . H20A H 0.5384 0.0340 0.3630 0.042 Uiso 1 1 calc R . . H20B H 0.6556 0.0318 0.4033 0.042 Uiso 1 1 calc R . . C21 C 0.5555(2) -0.04388(15) 0.43257(16) 0.0325(8) Uani 1 1 d . . . H21A H 0.5210 -0.0215 0.4733 0.039 Uiso 1 1 calc R . . H21B H 0.6166 -0.0701 0.4522 0.039 Uiso 1 1 calc R . . C22 C 0.4725(2) -0.08716(15) 0.39448(15) 0.0321(8) Uani 1 1 d . . . H22A H 0.4083 -0.0612 0.3795 0.038 Uiso 1 1 calc R . . H22B H 0.4478 -0.1204 0.4286 0.038 Uiso 1 1 calc R . . C23 C 0.51911(19) -0.12003(13) 0.32815(14) 0.0201(7) Uani 1 1 d . . . H23 H 0.5783 -0.1496 0.3457 0.024 Uiso 1 1 calc R . . C24 C 0.4314(2) -0.16177(14) 0.29053(15) 0.0253(7) Uani 1 1 d . . . H24 H 0.3925 -0.1862 0.3286 0.030 Uiso 1 1 calc R . . C25 C 0.3479(2) -0.12037(15) 0.25045(14) 0.0282(8) Uani 1 1 d . . . H25A H 0.2904 -0.1475 0.2278 0.034 Uiso 1 1 calc R . . H25B H 0.3135 -0.0898 0.2839 0.034 Uiso 1 1 calc R . . C26 C 0.4099(2) -0.08463(13) 0.19352(14) 0.0217(7) Uani 1 1 d . . . H26 H 0.3561 -0.0574 0.1661 0.026 Uiso 1 1 calc R . . C27 C 0.4757(2) -0.21041(14) 0.23700(15) 0.0287(7) Uani 1 1 d . . . H27A H 0.5285 -0.2388 0.2626 0.034 Uiso 1 1 calc R . . H27B H 0.4148 -0.2376 0.2189 0.034 Uiso 1 1 calc R . . C28 C 0.45772(19) -0.13233(14) 0.14005(13) 0.0200(6) Uani 1 1 d . . . H28 H 0.3950 -0.1561 0.1173 0.024 Uiso 1 1 calc R . . C29 C 0.5179(2) -0.09973(14) 0.07950(14) 0.0267(7) Uani 1 1 d . . . H29A H 0.4701 -0.0669 0.0565 0.032 Uiso 1 1 calc R . . H29B H 0.5833 -0.0777 0.0996 0.032 Uiso 1 1 calc R . . C30 C 0.5519(2) -0.14831(16) 0.02333(15) 0.0371(9) Uani 1 1 d . . . H30A H 0.5979 -0.1269 -0.0127 0.044 Uiso 1 1 calc R . . H30B H 0.4864 -0.1655 -0.0021 0.044 Uiso 1 1 calc R . . C31 C 0.6150(2) -0.20320(16) 0.05839(16) 0.0427(9) Uani 1 1 d . . . H31A H 0.6876 -0.1876 0.0748 0.051 Uiso 1 1 calc R . . H31B H 0.6259 -0.2377 0.0224 0.051 Uiso 1 1 calc R . . C32 C 0.5550(2) -0.23049(15) 0.12244(16) 0.0379(9) Uani 1 1 d . . . H32A H 0.4865 -0.2510 0.1050 0.046 Uiso 1 1 calc R . . H32B H 0.6006 -0.2640 0.1461 0.046 Uiso 1 1 calc R . . C33 C 1.0762(2) 0.04660(14) 0.48180(15) 0.0324(8) Uani 1 1 d . . . H33A H 1.0120 0.0458 0.5122 0.049 Uiso 1 1 calc R . . H33B H 1.0867 0.0040 0.4604 0.049 Uiso 1 1 calc R . . H33C H 1.0655 0.0785 0.4434 0.049 Uiso 1 1 calc R . . C66 C 0.4897(2) -0.03944(13) 0.23125(15) 0.0226(7) Uani 1 1 d . . . H13X H 0.5290 -0.0144 0.1946 0.027 Uiso 1 1 calc R . . H13Y H 0.4489 -0.0087 0.2612 0.027 Uiso 1 1 calc R . . C34 C 1.2220(2) -0.00260(13) 0.60014(16) 0.0342(8) Uani 1 1 d . . . H34A H 1.2882 0.0044 0.6296 0.051 Uiso 1 1 calc R . . H34B H 1.2301 -0.0418 0.5713 0.051 Uiso 1 1 calc R . . H34C H 1.1595 -0.0073 0.6316 0.051 Uiso 1 1 calc R . . C35 C 1.3182(2) 0.06819(15) 0.47592(16) 0.0375(8) Uani 1 1 d . . . H35A H 1.3101 0.1034 0.4410 0.056 Uiso 1 1 calc R . . H35B H 1.3205 0.0271 0.4502 0.056 Uiso 1 1 calc R . . H35C H 1.3859 0.0740 0.5042 0.056 Uiso 1 1 calc R . . C36 C 1.3695(2) 0.22831(14) 0.55838(15) 0.0323(8) Uani 1 1 d . . . H36A H 1.3981 0.2002 0.5208 0.049 Uiso 1 1 calc R . . H36B H 1.4302 0.2488 0.5848 0.049 Uiso 1 1 calc R . . H36C H 1.3230 0.2614 0.5361 0.049 Uiso 1 1 calc R . . C37 C 1.2376(2) 0.23859(14) 0.69055(15) 0.0332(8) Uani 1 1 d . . . H37A H 1.1853 0.2680 0.6673 0.050 Uiso 1 1 calc R . . H37B H 1.2994 0.2632 0.7105 0.050 Uiso 1 1 calc R . . H37C H 1.2021 0.2153 0.7295 0.050 Uiso 1 1 calc R . . C38 C 1.3874(2) 0.12666(14) 0.67302(15) 0.0320(8) Uani 1 1 d . . . H38A H 1.3498 0.1043 0.7118 0.048 Uiso 1 1 calc R . . H38B H 1.4462 0.1531 0.6938 0.048 Uiso 1 1 calc R . . H38C H 1.4179 0.0950 0.6400 0.048 Uiso 1 1 calc R . . C39 C 0.8166(2) 0.15173(14) 0.47519(15) 0.0325(8) Uani 1 1 d . . . H39A H 0.8465 0.1954 0.4745 0.049 Uiso 1 1 calc R . . H39B H 0.7480 0.1506 0.4471 0.049 Uiso 1 1 calc R . . H39C H 0.8687 0.1219 0.4541 0.049 Uiso 1 1 calc R . . C40 C 0.7203(3) 0.04736(16) 0.56363(16) 0.0470(10) Uani 1 1 d . . . H40A H 0.7659 0.0173 0.5370 0.071 Uiso 1 1 calc R . . H40B H 0.6501 0.0525 0.5381 0.071 Uiso 1 1 calc R . . H40C H 0.7083 0.0305 0.6121 0.071 Uiso 1 1 calc R . . C41 C 0.6871(2) 0.18520(17) 0.60600(17) 0.0485(10) Uani 1 1 d . . . H41A H 0.6714 0.1743 0.6561 0.073 Uiso 1 1 calc R . . H41B H 0.6200 0.1823 0.5765 0.073 Uiso 1 1 calc R . . H41C H 0.7159 0.2291 0.6039 0.073 Uiso 1 1 calc R . . C42 C 0.9319(3) -0.00630(15) 0.68243(18) 0.0540(11) Uani 1 1 d . . . H42A H 0.8606 -0.0233 0.6671 0.081 Uiso 1 1 calc R . . H42B H 0.9560 -0.0275 0.7272 0.081 Uiso 1 1 calc R . . H42C H 0.9848 -0.0145 0.6448 0.081 Uiso 1 1 calc R . . C43 C 0.8029(2) 0.09486(18) 0.76064(16) 0.0533(11) Uani 1 1 d . . . H43A H 0.7969 0.1405 0.7732 0.080 Uiso 1 1 calc R . . H43B H 0.8154 0.0696 0.8046 0.080 Uiso 1 1 calc R . . H43C H 0.7354 0.0806 0.7364 0.080 Uiso 1 1 calc R . . C44 C 1.0467(2) 0.10572(15) 0.75255(15) 0.0425(9) Uani 1 1 d . . . H44A H 1.1110 0.1006 0.7228 0.064 Uiso 1 1 calc R . . H44B H 1.0534 0.0777 0.7949 0.064 Uiso 1 1 calc R . . H44C H 1.0411 0.1506 0.7682 0.064 Uiso 1 1 calc R . . C45 C 0.8343(2) 0.36566(16) 0.57860(15) 0.0376(8) Uani 1 1 d . . . H45A H 0.8514 0.3927 0.5371 0.056 Uiso 1 1 calc R . . H45B H 0.8052 0.3925 0.6171 0.056 Uiso 1 1 calc R . . H45C H 0.7799 0.3334 0.5640 0.056 Uiso 1 1 calc R . . C46 C 0.9258(2) 0.28395(14) 0.69903(14) 0.0275(7) Uani 1 1 d . . . H46A H 0.8734 0.2493 0.6893 0.041 Uiso 1 1 calc R . . H46B H 0.8937 0.3155 0.7316 0.041 Uiso 1 1 calc R . . H46C H 0.9920 0.2660 0.7216 0.041 Uiso 1 1 calc R . . C47 C 1.0582(2) 0.39085(14) 0.63970(16) 0.0387(9) Uani 1 1 d . . . H47A H 1.1301 0.3725 0.6511 0.058 Uiso 1 1 calc R . . H47B H 1.0308 0.4129 0.6823 0.058 Uiso 1 1 calc R . . H47C H 1.0642 0.4217 0.6000 0.058 Uiso 1 1 calc R . . C48 C 0.9367(2) 0.32116(14) 0.40601(14) 0.0299(8) Uani 1 1 d . . . H48A H 0.8814 0.2873 0.4027 0.045 Uiso 1 1 calc R . . H48B H 0.9645 0.3300 0.3579 0.045 Uiso 1 1 calc R . . H48C H 0.9042 0.3604 0.4255 0.045 Uiso 1 1 calc R . . C49 C 1.1159(2) 0.22596(14) 0.41819(14) 0.0308(8) Uani 1 1 d . . . H49A H 1.1792 0.2098 0.4458 0.046 Uiso 1 1 calc R . . H49B H 1.1391 0.2410 0.3709 0.046 Uiso 1 1 calc R . . H49C H 1.0624 0.1913 0.4117 0.046 Uiso 1 1 calc R . . C50 C 1.1531(2) 0.36205(15) 0.46669(15) 0.0375(8) Uani 1 1 d . . . H50A H 1.1170 0.4018 0.4816 0.056 Uiso 1 1 calc R . . H50B H 1.1804 0.3673 0.4178 0.056 Uiso 1 1 calc R . . H50C H 1.2141 0.3527 0.5000 0.056 Uiso 1 1 calc R . . C51 C 0.6497(2) 0.42358(16) 0.15126(16) 0.0370(8) Uani 1 1 d . . . H51A H 0.6676 0.3824 0.1275 0.044 Uiso 1 1 calc R . . H51B H 0.7177 0.4398 0.1746 0.044 Uiso 1 1 calc R . . C52 C 0.6151(3) 0.47061(16) 0.09388(17) 0.0441(9) Uani 1 1 d . . . H52A H 0.5532 0.4527 0.0652 0.053 Uiso 1 1 calc R . . H52B H 0.6761 0.4783 0.0610 0.053 Uiso 1 1 calc R . . C53 C 0.5810(3) 0.53441(16) 0.12855(17) 0.0406(9) Uani 1 1 d . . . H53A H 0.6448 0.5548 0.1528 0.049 Uiso 1 1 calc R . . H53B H 0.5526 0.5642 0.0909 0.049 Uiso 1 1 calc R . . C54 C 0.4941(2) 0.52128(14) 0.18275(15) 0.0314(8) Uani 1 1 d . . . H54A H 0.4276 0.5054 0.1572 0.038 Uiso 1 1 calc R . . H54B H 0.4753 0.5619 0.2074 0.038 Uiso 1 1 calc R . . C55 C 0.5309(2) 0.47166(14) 0.23895(14) 0.0231(7) Uani 1 1 d . . . H55 H 0.5938 0.4912 0.2662 0.028 Uiso 1 1 calc R . . C56 C 0.4437(2) 0.45802(15) 0.29425(16) 0.0293(8) Uani 1 1 d . . . H56 H 0.4128 0.5004 0.3090 0.035 Uiso 1 1 calc R . . C57 C 0.3515(2) 0.41922(15) 0.26131(17) 0.0367(8) Uani 1 1 d . . . H57A H 0.3207 0.4412 0.2181 0.044 Uiso 1 1 calc R . . H57B H 0.2928 0.4134 0.2964 0.044 Uiso 1 1 calc R . . C58 C 0.3992(2) 0.35482(15) 0.24094(15) 0.0312(8) Uani 1 1 d . . . H58 H 0.3395 0.3283 0.2185 0.037 Uiso 1 1 calc R . . C59 C 0.4824(2) 0.42374(14) 0.36273(15) 0.0300(8) Uani 1 1 d . . . H59A H 0.5417 0.4492 0.3858 0.036 Uiso 1 1 calc R . . H59B H 0.4214 0.4221 0.3967 0.036 Uiso 1 1 calc R . . C60 C 0.4400(2) 0.32004(15) 0.30956(15) 0.0279(8) Uani 1 1 d . . . H60 H 0.3757 0.3154 0.3413 0.034 Uiso 1 1 calc R . . C61 C 0.4825(2) 0.25305(15) 0.29658(17) 0.0363(8) Uani 1 1 d . . . H61A H 0.5479 0.2554 0.2665 0.044 Uiso 1 1 calc R . . H61B H 0.4263 0.2278 0.2699 0.044 Uiso 1 1 calc R . . C62 C 0.5115(3) 0.21925(16) 0.36696(18) 0.0460(9) Uani 1 1 d . . . H62A H 0.4443 0.2110 0.3940 0.055 Uiso 1 1 calc R . . H62B H 0.5459 0.1773 0.3566 0.055 Uiso 1 1 calc R . . C63 C 0.5890(3) 0.25988(16) 0.41243(17) 0.0446(9) Uani 1 1 d . . . H63A H 0.6606 0.2621 0.3891 0.054 Uiso 1 1 calc R . . H63B H 0.5997 0.2399 0.4605 0.054 Uiso 1 1 calc R . . C64 C 0.5434(2) 0.32740(16) 0.42098(15) 0.0366(8) Uani 1 1 d . . . H64A H 0.4749 0.3253 0.4480 0.044 Uiso 1 1 calc R . . H64B H 0.5961 0.3538 0.4493 0.044 Uiso 1 1 calc R . . C65 C 0.4854(2) 0.36607(15) 0.18356(14) 0.0302(7) Uani 1 1 d . . . H73A H 0.5185 0.3243 0.1707 0.036 Uiso 1 1 calc R . . H73B H 0.4495 0.3838 0.1396 0.036 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K1 0.0203(3) 0.0254(4) 0.0267(4) 0.0041(3) 0.0033(3) 0.0023(3) K2 0.0225(3) 0.0324(4) 0.0384(4) -0.0041(4) -0.0071(3) 0.0040(3) Mg1 0.0160(4) 0.0175(5) 0.0184(5) -0.0007(5) 0.0013(4) -0.0008(4) Mg2 0.0184(5) 0.0167(5) 0.0204(5) 0.0000(5) -0.0008(4) -0.0016(4) Si1 0.0201(4) 0.0170(5) 0.0252(5) -0.0027(4) 0.0026(4) -0.0033(4) Si2 0.0170(4) 0.0163(5) 0.0312(5) 0.0008(4) 0.0036(3) -0.0012(4) Si3 0.0228(4) 0.0285(5) 0.0208(5) 0.0056(4) 0.0018(4) 0.0033(4) Si4 0.0199(4) 0.0197(5) 0.0190(5) 0.0015(4) 0.0023(3) 0.0033(4) Si5 0.0192(4) 0.0191(5) 0.0230(5) -0.0032(4) -0.0010(3) -0.0002(4) Si6 0.0210(4) 0.0200(5) 0.0231(5) 0.0039(4) -0.0027(3) -0.0051(4) Si7 0.0258(4) 0.0188(5) 0.0288(5) -0.0052(4) -0.0100(4) 0.0054(4) Si8 0.0183(4) 0.0172(5) 0.0253(5) -0.0034(4) -0.0022(3) 0.0010(4) Si9 0.0234(4) 0.0276(5) 0.0279(5) -0.0034(4) 0.0040(4) -0.0078(4) Si10 0.0422(5) 0.0339(6) 0.0246(5) 0.0055(4) 0.0010(4) -0.0170(5) Si11 0.0202(4) 0.0195(5) 0.0255(5) -0.0024(4) 0.0027(4) 0.0023(4) Si12 0.0205(4) 0.0184(5) 0.0225(5) 0.0040(4) 0.0021(3) 0.0023(4) N1 0.0157(11) 0.0159(13) 0.0172(13) 0.0053(11) -0.0025(9) -0.0009(10) N2 0.0190(12) 0.0160(13) 0.0178(13) 0.0010(11) -0.0026(10) 0.0002(11) N3 0.0166(12) 0.0152(13) 0.0227(14) 0.0030(11) 0.0010(10) -0.0006(10) N4 0.0175(12) 0.0162(14) 0.0232(14) 0.0023(11) -0.0012(10) 0.0002(10) N5 0.0244(13) 0.0181(14) 0.0250(14) -0.0004(12) 0.0059(10) -0.0050(11) N6 0.0137(11) 0.0146(13) 0.0243(14) 0.0010(11) -0.0017(10) 0.0002(10) N7 0.0196(12) 0.0185(14) 0.0171(14) 0.0032(11) 0.0010(10) -0.0022(11) N8 0.0231(13) 0.0194(14) 0.0210(14) -0.0036(12) -0.0002(10) 0.0017(11) N9 0.0208(13) 0.0318(16) 0.0182(14) -0.0044(12) 0.0021(11) 0.0044(12) N10 0.0253(13) 0.0285(15) 0.0146(14) -0.0045(12) -0.0041(10) -0.0014(12) C1 0.0324(18) 0.0255(19) 0.0311(19) -0.0054(15) 0.0045(15) -0.0065(14) C2 0.0370(18) 0.033(2) 0.0306(19) -0.0019(16) -0.0045(14) -0.0051(16) C3 0.0249(16) 0.0200(18) 0.0347(19) -0.0036(15) 0.0029(14) 0.0019(14) C4 0.0295(18) 0.035(2) 0.049(2) 0.0090(17) 0.0114(16) 0.0078(15) C5 0.0275(16) 0.0225(18) 0.043(2) -0.0019(16) 0.0089(14) 0.0039(15) C6 0.0268(17) 0.027(2) 0.047(2) -0.0075(16) 0.0129(15) 0.0030(14) C7 0.0377(18) 0.052(2) 0.0229(19) 0.0093(16) 0.0007(15) 0.0063(17) C8 0.0335(18) 0.042(2) 0.0259(19) 0.0060(16) 0.0036(14) 0.0029(16) C9 0.0295(18) 0.034(2) 0.048(2) 0.0209(18) 0.0040(15) 0.0095(16) C10 0.0375(18) 0.033(2) 0.0294(19) 0.0006(16) 0.0129(14) 0.0065(16) C11 0.0212(16) 0.040(2) 0.035(2) -0.0016(16) 0.0071(14) 0.0016(14) C12 0.0240(16) 0.034(2) 0.0298(19) 0.0027(15) 0.0038(14) 0.0024(14) C13 0.0262(16) 0.0326(19) 0.0249(18) -0.0117(15) 0.0005(13) -0.0049(15) C14 0.0317(16) 0.0265(18) 0.0332(19) -0.0006(16) -0.0068(14) -0.0056(16) C15 0.0344(18) 0.037(2) 0.041(2) -0.0144(17) -0.0053(15) 0.0035(16) C16 0.0338(17) 0.032(2) 0.038(2) 0.0084(16) -0.0082(14) 0.0022(15) C17 0.0374(18) 0.036(2) 0.0163(18) 0.0072(14) -0.0063(14) -0.0078(15) C18 0.0302(17) 0.037(2) 0.0226(18) 0.0053(15) -0.0038(13) -0.0045(15) C19 0.0348(18) 0.0231(19) 0.0253(19) 0.0003(15) -0.0014(14) -0.0044(15) C20 0.0398(19) 0.035(2) 0.030(2) -0.0098(17) -0.0045(15) 0.0003(16) C21 0.0311(18) 0.046(2) 0.0207(19) -0.0064(16) 0.0007(14) 0.0075(16) C22 0.0286(17) 0.043(2) 0.0247(19) 0.0077(16) 0.0037(14) 0.0002(16) C23 0.0170(14) 0.0210(18) 0.0224(17) 0.0058(14) 0.0002(12) 0.0041(13) C24 0.0187(15) 0.034(2) 0.0238(18) 0.0109(15) 0.0045(13) -0.0062(14) C25 0.0157(14) 0.042(2) 0.0270(18) -0.0005(16) 0.0012(13) 0.0001(15) C26 0.0184(15) 0.0228(18) 0.0238(18) 0.0080(14) -0.0014(13) 0.0087(13) C27 0.0269(16) 0.0200(17) 0.039(2) 0.0047(16) -0.0110(14) -0.0069(15) C28 0.0188(14) 0.0209(17) 0.0203(17) 0.0002(14) -0.0021(12) -0.0007(14) C29 0.0258(16) 0.037(2) 0.0170(17) 0.0006(15) -0.0033(13) 0.0005(14) C30 0.0325(18) 0.054(2) 0.0247(19) -0.0027(17) 0.0006(14) 0.0007(17) C31 0.043(2) 0.054(2) 0.031(2) -0.0247(19) -0.0033(16) 0.0125(19) C32 0.044(2) 0.031(2) 0.038(2) -0.0108(17) -0.0129(17) 0.0103(17) C33 0.0368(18) 0.0219(19) 0.038(2) -0.0088(15) -0.0138(15) 0.0062(15) C66 0.0315(17) 0.0172(17) 0.0195(18) 0.0031(14) 0.0060(14) 0.0068(14) C34 0.0337(18) 0.0174(18) 0.051(2) -0.0091(16) -0.0174(16) -0.0016(14) C35 0.0411(19) 0.032(2) 0.039(2) -0.0129(17) -0.0046(15) 0.0107(16) C36 0.0265(17) 0.029(2) 0.041(2) 0.0010(16) -0.0010(15) -0.0048(15) C37 0.0212(17) 0.032(2) 0.046(2) -0.0098(16) -0.0063(15) -0.0023(15) C38 0.0303(17) 0.0260(19) 0.039(2) -0.0082(16) -0.0124(14) 0.0000(15) C39 0.0242(16) 0.034(2) 0.039(2) 0.0106(16) -0.0050(14) -0.0004(14) C40 0.064(2) 0.050(3) 0.027(2) 0.0022(18) -0.0038(17) -0.0278(19) C41 0.0220(17) 0.069(3) 0.054(2) -0.018(2) -0.0034(16) 0.0058(18) C42 0.081(3) 0.037(2) 0.043(2) 0.0153(19) -0.012(2) -0.013(2) C43 0.058(2) 0.072(3) 0.030(2) 0.0018(19) 0.0082(17) -0.036(2) C44 0.059(2) 0.047(2) 0.021(2) 0.0128(16) -0.0041(16) -0.0144(18) C45 0.0369(18) 0.039(2) 0.038(2) -0.0012(17) 0.0088(14) 0.0182(17) C46 0.0252(16) 0.0278(19) 0.0298(19) -0.0069(15) 0.0038(13) 0.0015(14) C47 0.0425(19) 0.030(2) 0.044(2) -0.0141(17) 0.0060(16) -0.0022(16) C48 0.0320(17) 0.033(2) 0.0242(18) 0.0053(15) -0.0017(13) 0.0082(15) C49 0.0363(18) 0.035(2) 0.0211(19) 0.0048(15) 0.0049(14) 0.0122(15) C50 0.0446(19) 0.035(2) 0.033(2) 0.0061(17) 0.0061(15) -0.0090(17) C51 0.044(2) 0.042(2) 0.025(2) -0.0060(17) 0.0125(16) 0.0055(17) C52 0.057(2) 0.046(2) 0.030(2) 0.0021(18) 0.0147(17) -0.0004(19) C53 0.046(2) 0.042(2) 0.034(2) 0.0102(18) -0.0013(17) 0.0045(17) C54 0.0304(17) 0.034(2) 0.030(2) 0.0018(16) -0.0011(15) 0.0059(16) C55 0.0203(15) 0.033(2) 0.0164(17) -0.0005(15) -0.0021(13) 0.0038(14) C56 0.0226(16) 0.031(2) 0.034(2) -0.0030(16) 0.0023(14) 0.0072(15) C57 0.0184(16) 0.049(2) 0.043(2) 0.0056(18) 0.0036(15) 0.0048(16) C58 0.0223(16) 0.039(2) 0.032(2) -0.0053(16) -0.0091(14) -0.0078(15) C59 0.0315(17) 0.033(2) 0.0256(19) -0.0063(16) 0.0069(14) 0.0051(15) C60 0.0229(16) 0.037(2) 0.0247(19) -0.0059(16) 0.0086(13) -0.0060(15) C61 0.039(2) 0.036(2) 0.034(2) -0.0054(17) 0.0038(16) -0.0027(16) C62 0.058(2) 0.031(2) 0.050(3) -0.0025(19) 0.0195(19) -0.0022(19) C63 0.049(2) 0.047(2) 0.038(2) 0.0170(19) 0.0041(18) 0.0073(19) C64 0.042(2) 0.041(2) 0.026(2) 0.0017(18) -0.0027(15) -0.0029(17) C65 0.0410(18) 0.0326(19) 0.0168(17) 0.0010(15) -0.0052(14) 0.0028(17) _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 K1 N7 2.789(2) . ? K1 N8 2.877(2) . ? K1 C19 3.162(3) . ? K1 C37 3.297(3) 2_746 ? K1 C18 3.407(3) 2_745 ? K1 C32 3.459(3) . ? K1 C31 3.498(3) . ? K2 N9 2.768(2) . ? K2 N10 2.813(2) . ? K2 C51 3.170(3) . ? K2 C34 3.248(3) 2_756 ? K2 C64 3.390(3) . ? K2 C55 3.473(3) . ? K2 C59 3.521(3) . ? Mg1 N2 2.019(2) . ? Mg1 N3 2.032(2) . ? Mg1 N1 2.038(2) . ? Mg1 Si4 3.1883(11) . ? Mg1 Si5 3.2017(12) . ? Mg1 Si1 3.2020(12) . ? Mg1 Si2 3.2184(10) . ? Mg1 Si6 3.2250(12) . ? Mg1 Si3 3.2363(12) . ? Mg2 N5 2.011(2) . ? Mg2 N4 2.027(2) . ? Mg2 N6 2.037(2) . ? Mg2 Si9 3.1610(11) . ? Mg2 Si8 3.1964(11) . ? Mg2 Si11 3.1976(12) . ? Mg2 Si7 3.2025(12) . ? Mg2 Si12 3.2275(12) . ? Mg2 Si10 3.2393(12) . ? Si1 N1 1.686(2) . ? Si1 C1 1.875(3) . ? Si1 C2 1.890(3) . ? Si1 C3 1.895(3) . ? Si2 N1 1.701(2) . ? Si2 C6 1.874(3) . ? Si2 C4 1.879(3) . ? Si2 C5 1.880(3) . ? Si3 N2 1.706(2) . ? Si3 C7 1.873(3) . ? Si3 C9 1.880(3) . ? Si3 C8 1.884(3) . ? Si4 N2 1.702(2) . ? Si4 C12 1.873(3) . ? Si4 C11 1.876(3) . ? Si4 C10 1.879(3) . ? Si5 N3 1.707(2) . ? Si5 C13 1.872(3) . ? Si5 C14 1.874(3) . ? Si5 C15 1.890(3) . ? Si6 N3 1.704(2) . ? Si6 C17 1.871(3) . ? Si6 C16 1.886(3) . ? Si6 C18 1.895(3) . ? Si7 N4 1.689(2) . ? Si7 C33 1.872(3) . ? Si7 C35 1.880(3) . ? Si7 C34 1.891(3) . ? Si8 N4 1.697(2) . ? Si8 C36 1.868(3) . ? Si8 C37 1.879(3) . ? Si8 C38 1.882(3) . ? Si9 N5 1.697(2) . ? Si9 C39 1.872(3) . ? Si9 C41 1.879(3) . ? Si9 C40 1.880(3) . ? Si10 N5 1.702(2) . ? Si10 C44 1.883(3) . ? Si10 C42 1.888(3) . ? Si10 C43 1.891(3) . ? Si11 N6 1.702(2) . ? Si11 C45 1.870(3) . ? Si11 C46 1.876(3) . ? Si11 C47 1.890(3) . ? Si12 N6 1.700(2) . ? Si12 C49 1.863(3) . ? Si12 C50 1.877(3) . ? Si12 C48 1.898(3) . ? N7 C66 1.464(3) . ? N7 C19 1.477(3) . ? N7 C23 1.488(3) . ? N8 C32 1.460(3) . ? N8 C27 1.469(3) . ? N8 C28 1.481(3) . ? N9 C65 1.463(3) . ? N9 C51 1.468(3) . ? N9 C55 1.492(3) . ? N10 C59 1.464(3) . ? N10 C64 1.474(3) . ? N10 C60 1.476(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.515(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.520(4) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.521(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.530(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.538(4) . ? C23 H23 1.0000 . ? C24 C25 1.519(4) . ? C24 C27 1.526(4) . ? C24 H24 1.0000 . ? C25 C26 1.511(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C66 1.517(4) . ? C26 C28 1.530(4) . ? C26 H26 1.0000 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.518(3) . ? C28 H28 1.0000 . ? C29 C30 1.517(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.517(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.522(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C66 H13X 0.9900 . ? C66 H13Y 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.500(4) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.537(4) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.508(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.528(4) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.526(4) . ? C55 H55 1.0000 . ? C56 C57 1.508(4) . ? C56 C59 1.523(4) . ? C56 H56 1.0000 . ? C57 C58 1.513(4) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C65 1.536(3) . ? C58 C60 1.537(4) . ? C58 H58 1.0000 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.509(4) . ? C60 H60 1.0000 . ? C61 C62 1.518(4) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.514(4) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.521(4) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H73A 0.9900 . ? C65 H73B 0.9900 . ? 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 N7 K1 N8 62.75(6) . . ? N7 K1 C19 27.84(6) . . ? N8 K1 C19 90.59(7) . . ? N7 K1 C37 97.75(7) . 2_746 ? N8 K1 C37 83.05(7) . 2_746 ? C19 K1 C37 102.08(7) . 2_746 ? N7 K1 C18 167.97(7) . 2_745 ? N8 K1 C18 114.38(7) . 2_745 ? C19 K1 C18 152.19(7) . 2_745 ? C37 K1 C18 93.34(7) 2_746 2_745 ? N7 K1 C32 87.25(7) . . ? N8 K1 C32 24.51(6) . . ? C19 K1 C32 115.09(7) . . ? C37 K1 C32 79.08(7) 2_746 . ? C18 K1 C32 90.32(7) 2_745 . ? N7 K1 C31 102.05(7) . . ? N8 K1 C31 44.34(7) . . ? C19 K1 C31 127.79(7) . . ? C37 K1 C31 97.27(8) 2_746 . ? C18 K1 C31 71.79(7) 2_745 . ? C32 K1 C31 25.26(7) . . ? N9 K2 N10 63.41(6) . . ? N9 K2 C51 27.58(6) . . ? N10 K2 C51 90.93(7) . . ? N9 K2 C34 102.02(7) . 2_756 ? N10 K2 C34 91.61(7) . 2_756 ? C51 K2 C34 104.49(8) . 2_756 ? N9 K2 C64 88.75(7) . . ? N10 K2 C64 25.37(6) . . ? C51 K2 C64 116.21(7) . . ? C34 K2 C64 87.28(8) 2_756 . ? N9 K2 C55 24.49(6) . . ? N10 K2 C55 58.86(7) . . ? C51 K2 C55 42.53(7) . . ? C34 K2 C55 78.14(7) 2_756 . ? C64 K2 C55 82.29(7) . . ? N9 K2 C59 57.75(6) . . ? N10 K2 C59 23.50(7) . . ? C51 K2 C59 83.66(7) . . ? C34 K2 C59 72.00(7) 2_756 . ? C64 K2 C59 40.38(7) . . ? C55 K2 C59 43.37(6) . . ? N2 Mg1 N3 121.57(9) . . ? N2 Mg1 N1 118.80(9) . . ? N3 Mg1 N1 119.59(9) . . ? N2 Mg1 Si4 28.21(6) . . ? N3 Mg1 Si4 100.40(6) . . ? N1 Mg1 Si4 136.39(7) . . ? N2 Mg1 Si5 103.98(7) . . ? N3 Mg1 Si5 28.23(6) . . ? N1 Mg1 Si5 130.29(7) . . ? Si4 Mg1 Si5 93.16(3) . . ? N2 Mg1 Si1 100.43(7) . . ? N3 Mg1 Si1 133.85(7) . . ? N1 Mg1 Si1 27.62(6) . . ? Si4 Mg1 Si1 110.52(3) . . ? Si5 Mg1 Si1 155.25(3) . . ? N2 Mg1 Si2 134.40(7) . . ? N3 Mg1 Si2 98.98(7) . . ? N1 Mg1 Si2 27.66(6) . . ? Si4 Mg1 Si2 160.55(4) . . ? Si5 Mg1 Si2 103.23(3) . . ? Si1 Mg1 Si2 55.22(2) . . ? N2 Mg1 Si6 133.09(7) . . ? N3 Mg1 Si6 27.50(6) . . ? N1 Mg1 Si6 103.13(6) . . ? Si4 Mg1 Si6 105.49(3) . . ? Si5 Mg1 Si6 55.73(3) . . ? Si1 Mg1 Si6 108.77(3) . . ? Si2 Mg1 Si6 92.51(3) . . ? N2 Mg1 Si3 27.04(6) . . ? N3 Mg1 Si3 136.30(7) . . ? N1 Mg1 Si3 98.89(7) . . ? Si4 Mg1 Si3 55.23(2) . . ? Si5 Mg1 Si3 110.30(3) . . ? Si1 Mg1 Si3 89.83(3) . . ? Si2 Mg1 Si3 108.28(3) . . ? Si6 Mg1 Si3 157.86(3) . . ? N5 Mg2 N4 118.55(10) . . ? N5 Mg2 N6 122.15(9) . . ? N4 Mg2 N6 119.25(9) . . ? N5 Mg2 Si9 28.66(6) . . ? N4 Mg2 Si9 135.47(7) . . ? N6 Mg2 Si9 101.41(6) . . ? N5 Mg2 Si8 132.47(7) . . ? N4 Mg2 Si8 27.95(6) . . ? N6 Mg2 Si8 99.55(6) . . ? Si9 Mg2 Si8 158.90(4) . . ? N5 Mg2 Si11 104.04(7) . . ? N4 Mg2 Si11 130.36(7) . . ? N6 Mg2 Si11 28.23(6) . . ? Si9 Mg2 Si11 94.05(3) . . ? Si8 Mg2 Si11 103.40(3) . . ? N5 Mg2 Si7 101.34(7) . . ? N4 Mg2 Si7 27.55(6) . . ? N6 Mg2 Si7 132.34(7) . . ? Si9 Mg2 Si7 110.00(3) . . ? Si8 Mg2 Si7 55.46(2) . . ? Si11 Mg2 Si7 154.41(4) . . ? N5 Mg2 Si12 134.40(7) . . ? N4 Mg2 Si12 102.43(7) . . ? N6 Mg2 Si12 27.38(6) . . ? Si9 Mg2 Si12 106.63(3) . . ? Si8 Mg2 Si12 93.12(3) . . ? Si11 Mg2 Si12 55.60(3) . . ? Si7 Mg2 Si12 107.14(3) . . ? N5 Mg2 Si10 26.70(6) . . ? N4 Mg2 Si10 98.70(7) . . ? N6 Mg2 Si10 136.74(7) . . ? Si9 Mg2 Si10 55.37(3) . . ? Si8 Mg2 Si10 106.50(3) . . ? Si11 Mg2 Si10 110.54(3) . . ? Si7 Mg2 Si10 90.91(3) . . ? Si12 Mg2 Si10 158.80(3) . . ? N1 Si1 C1 111.98(11) . . ? N1 Si1 C2 114.53(12) . . ? C1 Si1 C2 106.66(13) . . ? N1 Si1 C3 113.14(12) . . ? C1 Si1 C3 105.84(13) . . ? C2 Si1 C3 103.94(13) . . ? N1 Si1 Mg1 34.09(7) . . ? C1 Si1 Mg1 78.32(9) . . ? C2 Si1 Mg1 132.87(10) . . ? C3 Si1 Mg1 120.02(9) . . ? N1 Si2 C6 112.35(11) . . ? N1 Si2 C4 113.65(12) . . ? C6 Si2 C4 105.21(14) . . ? N1 Si2 C5 113.88(12) . . ? C6 Si2 C5 104.75(13) . . ? C4 Si2 C5 106.20(13) . . ? N1 Si2 Mg1 33.81(7) . . ? C6 Si2 Mg1 81.28(9) . . ? C4 Si2 Mg1 111.99(9) . . ? C5 Si2 Mg1 138.22(9) . . ? N2 Si3 C7 113.83(12) . . ? N2 Si3 C9 113.66(13) . . ? C7 Si3 C9 105.46(14) . . ? N2 Si3 C8 111.35(12) . . ? C7 Si3 C8 105.97(13) . . ? C9 Si3 C8 105.92(13) . . ? N2 Si3 Mg1 32.54(7) . . ? C7 Si3 Mg1 131.40(10) . . ? C9 Si3 Mg1 119.66(10) . . ? C8 Si3 Mg1 79.35(9) . . ? N2 Si4 C12 113.21(12) . . ? N2 Si4 C11 111.04(11) . . ? C12 Si4 C11 107.49(13) . . ? N2 Si4 C10 114.43(12) . . ? C12 Si4 C10 103.89(13) . . ? C11 Si4 C10 106.19(13) . . ? N2 Si4 Mg1 34.10(7) . . ? C12 Si4 Mg1 112.04(9) . . ? C11 Si4 Mg1 79.94(8) . . ? C10 Si4 Mg1 139.86(10) . . ? N3 Si5 C13 111.63(12) . . ? N3 Si5 C14 114.25(11) . . ? C13 Si5 C14 106.47(12) . . ? N3 Si5 C15 113.96(12) . . ? C13 Si5 C15 104.45(13) . . ? C14 Si5 C15 105.27(13) . . ? N3 Si5 Mg1 34.27(7) . . ? C13 Si5 Mg1 77.36(9) . . ? C14 Si5 Mg1 127.17(10) . . ? C15 Si5 Mg1 125.19(9) . . ? N3 Si6 C17 111.50(12) . . ? N3 Si6 C16 114.76(12) . . ? C17 Si6 C16 107.66(13) . . ? N3 Si6 C18 114.76(11) . . ? C17 Si6 C18 103.68(13) . . ? C16 Si6 C18 103.54(13) . . ? N3 Si6 Mg1 33.42(7) . . ? C17 Si6 Mg1 78.10(9) . . ? C16 Si6 Mg1 129.57(9) . . ? C18 Si6 Mg1 124.20(9) . . ? N4 Si7 C33 112.25(12) . . ? N4 Si7 C35 113.98(13) . . ? C33 Si7 C35 106.63(13) . . ? N4 Si7 C34 113.16(12) . . ? C33 Si7 C34 104.74(13) . . ? C35 Si7 C34 105.34(14) . . ? N4 Si7 Mg2 33.71(7) . . ? C33 Si7 Mg2 79.02(9) . . ? C35 Si7 Mg2 132.43(10) . . ? C34 Si7 Mg2 119.04(10) . . ? N4 Si8 C36 114.39(12) . . ? N4 Si8 C37 111.25(11) . . ? C36 Si8 C37 105.18(13) . . ? N4 Si8 C38 113.62(12) . . ? C36 Si8 C38 106.41(13) . . ? C37 Si8 C38 105.22(13) . . ? N4 Si8 Mg2 34.05(7) . . ? C36 Si8 Mg2 113.53(9) . . ? C37 Si8 Mg2 79.54(9) . . ? C38 Si8 Mg2 137.00(10) . . ? N5 Si9 C39 111.12(11) . . ? N5 Si9 C41 112.93(13) . . ? C39 Si9 C41 106.85(14) . . ? N5 Si9 C40 114.12(14) . . ? C39 Si9 C40 105.21(13) . . ? C41 Si9 C40 106.02(15) . . ? N5 Si9 Mg2 34.65(7) . . ? C39 Si9 Mg2 78.62(9) . . ? C41 Si9 Mg2 113.53(11) . . ? C40 Si9 Mg2 137.28(11) . . ? N5 Si10 C44 112.28(12) . . ? N5 Si10 C42 113.24(13) . . ? C44 Si10 C42 105.56(15) . . ? N5 Si10 C43 113.09(14) . . ? C44 Si10 C43 105.75(14) . . ? C42 Si10 C43 106.28(16) . . ? N5 Si10 Mg2 32.07(7) . . ? C44 Si10 Mg2 80.97(9) . . ? C42 Si10 Mg2 118.08(11) . . ? C43 Si10 Mg2 131.62(12) . . ? N6 Si11 C45 113.64(12) . . ? N6 Si11 C46 112.21(12) . . ? C45 Si11 C46 106.61(12) . . ? N6 Si11 C47 113.45(12) . . ? C45 Si11 C47 105.62(14) . . ? C46 Si11 C47 104.58(13) . . ? N6 Si11 Mg2 34.49(7) . . ? C45 Si11 Mg2 127.58(11) . . ? C46 Si11 Mg2 77.73(9) . . ? C47 Si11 Mg2 124.17(9) . . ? N6 Si12 C49 112.32(12) . . ? N6 Si12 C50 114.39(12) . . ? C49 Si12 C50 106.74(13) . . ? N6 Si12 C48 113.99(11) . . ? C49 Si12 C48 104.00(13) . . ? C50 Si12 C48 104.49(13) . . ? N6 Si12 Mg2 33.44(7) . . ? C49 Si12 Mg2 78.91(9) . . ? C50 Si12 Mg2 128.95(10) . . ? C48 Si12 Mg2 123.71(9) . . ? Si1 N1 Si2 122.98(12) . . ? Si1 N1 Mg1 118.29(11) . . ? Si2 N1 Mg1 118.54(12) . . ? Si4 N2 Si3 121.82(12) . . ? Si4 N2 Mg1 117.69(12) . . ? Si3 N2 Mg1 120.43(11) . . ? Si6 N3 Si5 123.42(13) . . ? Si6 N3 Mg1 119.07(12) . . ? Si5 N3 Mg1 117.50(12) . . ? Si7 N4 Si8 123.14(12) . . ? Si7 N4 Mg2 118.73(11) . . ? Si8 N4 Mg2 118.00(12) . . ? Si9 N5 Si10 122.09(12) . . ? Si9 N5 Mg2 116.69(12) . . ? Si10 N5 Mg2 121.23(12) . . ? Si12 N6 Si11 123.52(13) . . ? Si12 N6 Mg2 119.17(12) . . ? Si11 N6 Mg2 117.29(12) . . ? C66 N7 C19 112.5(2) . . ? C66 N7 C23 114.1(2) . . ? C19 N7 C23 110.5(2) . . ? C66 N7 K1 116.82(15) . . ? C19 N7 K1 90.25(15) . . ? C23 N7 K1 110.33(15) . . ? C32 N8 C27 109.7(2) . . ? C32 N8 C28 108.8(2) . . ? C27 N8 C28 110.8(2) . . ? C32 N8 K1 100.67(15) . . ? C27 N8 K1 114.05(15) . . ? C28 N8 K1 112.29(15) . . ? C65 N9 C51 112.1(2) . . ? C65 N9 C55 114.3(2) . . ? C51 N9 C55 110.1(2) . . ? C65 N9 K2 121.11(17) . . ? C51 N9 K2 91.61(16) . . ? C55 N9 K2 105.25(15) . . ? C59 N10 C64 108.8(2) . . ? C59 N10 C60 110.9(2) . . ? C64 N10 C60 109.2(2) . . ? C59 N10 K2 106.50(16) . . ? C64 N10 K2 99.78(15) . . ? C60 N10 K2 120.72(16) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10A 109.5 . . ? Si4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si4 C11 H11A 109.5 . . ? Si4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N7 C19 C20 115.9(2) . . ? N7 C19 K1 61.91(13) . . ? C20 C19 K1 166.6(2) . . ? N7 C19 H19A 108.3 . . ? C20 C19 H19A 108.3 . . ? K1 C19 H19A 84.4 . . ? N7 C19 H19B 108.3 . . ? C20 C19 H19B 108.3 . . ? K1 C19 H19B 62.5 . . ? H19A C19 H19B 107.4 . . ? C19 C20 C21 108.6(2) . . ? C19 C20 H20A 110.0 . . ? C21 C20 H20A 110.0 . . ? C19 C20 H20B 110.0 . . ? C21 C20 H20B 110.0 . . ? H20A C20 H20B 108.4 . . ? C20 C21 C22 109.6(2) . . ? C20 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? C20 C21 H21B 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? C21 C22 C23 112.2(2) . . ? C21 C22 H22A 109.2 . . ? C23 C22 H22A 109.2 . . ? C21 C22 H22B 109.2 . . ? C23 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? N7 C23 C22 113.0(2) . . ? N7 C23 C24 111.6(2) . . ? C22 C23 C24 110.2(2) . . ? N7 C23 H23 107.2 . . ? C22 C23 H23 107.2 . . ? C24 C23 H23 107.2 . . ? C25 C24 C27 107.7(2) . . ? C25 C24 C23 111.1(2) . . ? C27 C24 C23 114.4(2) . . ? C25 C24 H24 107.8 . . ? C27 C24 H24 107.8 . . ? C23 C24 H24 107.8 . . ? C26 C25 C24 106.0(2) . . ? C26 C25 H25A 110.5 . . ? C24 C25 H25A 110.5 . . ? C26 C25 H25B 110.5 . . ? C24 C25 H25B 110.5 . . ? H25A C25 H25B 108.7 . . ? C25 C26 C66 108.2(2) . . ? C25 C26 C28 109.9(2) . . ? C66 C26 C28 116.6(2) . . ? C25 C26 H26 107.2 . . ? C66 C26 H26 107.2 . . ? C28 C26 H26 107.2 . . ? N8 C27 C24 113.8(2) . . ? N8 C27 H27A 108.8 . . ? C24 C27 H27A 108.8 . . ? N8 C27 H27B 108.8 . . ? C24 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? N8 C28 C29 109.7(2) . . ? N8 C28 C26 113.0(2) . . ? C29 C28 C26 113.0(2) . . ? N8 C28 H28 106.9 . . ? C29 C28 H28 106.9 . . ? C26 C28 H28 106.9 . . ? C30 C29 C28 110.9(2) . . ? C30 C29 H29A 109.5 . . ? C28 C29 H29A 109.5 . . ? C30 C29 H29B 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 108.0 . . ? C29 C30 C31 110.7(2) . . ? C29 C30 H30A 109.5 . . ? C31 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C30 C31 C32 111.3(2) . . ? C30 C31 K1 103.62(19) . . ? C32 C31 K1 75.93(16) . . ? C30 C31 H31A 109.4 . . ? C32 C31 H31A 109.4 . . ? K1 C31 H31A 39.6 . . ? C30 C31 H31B 109.4 . . ? C32 C31 H31B 109.4 . . ? K1 C31 H31B 141.1 . . ? H31A C31 H31B 108.0 . . ? N8 C32 C31 112.1(2) . . ? N8 C32 K1 54.82(13) . . ? C31 C32 K1 78.81(17) . . ? N8 C32 H32A 109.2 . . ? C31 C32 H32A 109.2 . . ? K1 C32 H32A 163.9 . . ? N8 C32 H32B 109.2 . . ? C31 C32 H32B 109.2 . . ? K1 C32 H32B 81.4 . . ? H32A C32 H32B 107.9 . . ? Si7 C33 H33A 109.5 . . ? Si7 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si7 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N7 C66 C26 112.1(2) . . ? N7 C66 H13X 109.2 . . ? C26 C66 H13X 109.2 . . ? N7 C66 H13Y 109.2 . . ? C26 C66 H13Y 109.2 . . ? H13X C66 H13Y 107.9 . . ? Si7 C34 H34A 109.5 . . ? Si7 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si7 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? Si7 C35 H35A 109.5 . . ? Si7 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? Si7 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si8 C36 H36A 109.5 . . ? Si8 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si8 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Si8 C37 H37A 109.5 . . ? Si8 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? Si8 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? Si8 C38 H38A 109.5 . . ? Si8 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? Si8 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si9 C39 H39A 109.5 . . ? Si9 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si9 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si9 C40 H40A 109.5 . . ? Si9 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si9 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si9 C41 H41A 109.5 . . ? Si9 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si9 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si10 C42 H42A 109.5 . . ? Si10 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si10 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si10 C43 H43A 109.5 . . ? Si10 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si10 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si10 C44 H44A 109.5 . . ? Si10 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si10 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? Si11 C45 H45A 109.5 . . ? Si11 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? Si11 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? Si11 C46 H46A 109.5 . . ? Si11 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si11 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? Si11 C47 H47A 109.5 . . ? Si11 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? Si11 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Si12 C48 H48A 109.5 . . ? Si12 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? Si12 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si12 C49 H49A 109.5 . . ? Si12 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? Si12 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Si12 C50 H50A 109.5 . . ? Si12 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? Si12 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? N9 C51 C52 116.9(3) . . ? N9 C51 K2 60.80(14) . . ? C52 C51 K2 159.9(2) . . ? N9 C51 H51A 108.1 . . ? C52 C51 H51A 108.1 . . ? K2 C51 H51A 90.9 . . ? N9 C51 H51B 108.1 . . ? C52 C51 H51B 108.1 . . ? K2 C51 H51B 58.2 . . ? H51A C51 H51B 107.3 . . ? C51 C52 C53 110.0(3) . . ? C51 C52 H52A 109.7 . . ? C53 C52 H52A 109.7 . . ? C51 C52 H52B 109.7 . . ? C53 C52 H52B 109.7 . . ? H52A C52 H52B 108.2 . . ? C54 C53 C52 109.1(3) . . ? C54 C53 H53A 109.9 . . ? C52 C53 H53A 109.9 . . ? C54 C53 H53B 109.9 . . ? C52 C53 H53B 109.9 . . ? H53A C53 H53B 108.3 . . ? C53 C54 C55 112.0(2) . . ? C53 C54 H54A 109.2 . . ? C55 C54 H54A 109.2 . . ? C53 C54 H54B 109.2 . . ? C55 C54 H54B 109.2 . . ? H54A C54 H54B 107.9 . . ? N9 C55 C56 110.2(2) . . ? N9 C55 C54 114.4(2) . . ? C56 C55 C54 112.5(2) . . ? N9 C55 K2 50.26(12) . . ? C56 C55 K2 100.10(17) . . ? C54 C55 K2 147.37(17) . . ? N9 C55 H55 106.4 . . ? C56 C55 H55 106.4 . . ? C54 C55 H55 106.4 . . ? K2 C55 H55 62.1 . . ? C57 C56 C59 107.7(3) . . ? C57 C56 C55 111.0(3) . . ? C59 C56 C55 115.9(2) . . ? C57 C56 H56 107.3 . . ? C59 C56 H56 107.3 . . ? C55 C56 H56 107.3 . . ? C56 C57 C58 106.4(2) . . ? C56 C57 H57A 110.4 . . ? C58 C57 H57A 110.4 . . ? C56 C57 H57B 110.4 . . ? C58 C57 H57B 110.4 . . ? H57A C57 H57B 108.6 . . ? C57 C58 C65 108.4(2) . . ? C57 C58 C60 109.3(2) . . ? C65 C58 C60 115.4(2) . . ? C57 C58 H58 107.8 . . ? C65 C58 H58 107.8 . . ? C60 C58 H58 107.8 . . ? N10 C59 C56 113.9(2) . . ? N10 C59 K2 49.99(12) . . ? C56 C59 K2 98.24(16) . . ? N10 C59 H59A 108.8 . . ? C56 C59 H59A 108.8 . . ? K2 C59 H59A 70.1 . . ? N10 C59 H59B 108.8 . . ? C56 C59 H59B 108.8 . . ? K2 C59 H59B 151.6 . . ? H59A C59 H59B 107.7 . . ? N10 C60 C61 110.3(2) . . ? N10 C60 C58 112.2(2) . . ? C61 C60 C58 114.2(2) . . ? N10 C60 H60 106.6 . . ? C61 C60 H60 106.6 . . ? C58 C60 H60 106.6 . . ? C60 C61 C62 111.4(2) . . ? C60 C61 H61A 109.3 . . ? C62 C61 H61A 109.3 . . ? C60 C61 H61B 109.3 . . ? C62 C61 H61B 109.3 . . ? H61A C61 H61B 108.0 . . ? C63 C62 C61 110.6(3) . . ? C63 C62 H62A 109.5 . . ? C61 C62 H62A 109.5 . . ? C63 C62 H62B 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 108.1 . . ? C62 C63 C64 110.2(3) . . ? C62 C63 H63A 109.6 . . ? C64 C63 H63A 109.6 . . ? C62 C63 H63B 109.6 . . ? C64 C63 H63B 109.6 . . ? H63A C63 H63B 108.1 . . ? N10 C64 C63 111.6(2) . . ? N10 C64 K2 54.85(12) . . ? C63 C64 K2 84.74(17) . . ? N10 C64 H64A 109.3 . . ? C63 C64 H64A 109.3 . . ? K2 C64 H64A 162.8 . . ? N10 C64 H64B 109.3 . . ? C63 C64 H64B 109.3 . . ? K2 C64 H64B 75.1 . . ? H64A C64 H64B 108.0 . . ? N9 C65 C58 112.6(2) . . ? N9 C65 H73A 109.1 . . ? C58 C65 H73A 109.1 . . ? N9 C65 H73B 109.1 . . ? C58 C65 H73B 109.1 . . ? H73A C65 H73B 107.8 . . ? 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 134.82(14) . . . . ? N3 Mg1 Si1 N1 -68.96(15) . . . . ? Si4 Mg1 Si1 N1 162.22(13) . . . . ? Si5 Mg1 Si1 N1 -35.51(15) . . . . ? Si2 Mg1 Si1 N1 -2.77(12) . . . . ? Si6 Mg1 Si1 N1 -82.42(13) . . . . ? Si3 Mg1 Si1 N1 109.81(13) . . . . ? N2 Mg1 Si1 C1 -54.34(11) . . . . ? N3 Mg1 Si1 C1 101.87(13) . . . . ? N1 Mg1 Si1 C1 170.84(16) . . . . ? Si4 Mg1 Si1 C1 -26.94(10) . . . . ? Si5 Mg1 Si1 C1 135.32(12) . . . . ? Si2 Mg1 Si1 C1 168.06(10) . . . . ? Si6 Mg1 Si1 C1 88.42(10) . . . . ? Si3 Mg1 Si1 C1 -79.35(10) . . . . ? N2 Mg1 Si1 C2 -156.32(14) . . . . ? N3 Mg1 Si1 C2 -0.11(17) . . . . ? N1 Mg1 Si1 C2 68.85(18) . . . . ? Si4 Mg1 Si1 C2 -128.93(13) . . . . ? Si5 Mg1 Si1 C2 33.34(16) . . . . ? Si2 Mg1 Si1 C2 66.08(13) . . . . ? Si6 Mg1 Si1 C2 -13.56(13) . . . . ? Si3 Mg1 Si1 C2 178.66(13) . . . . ? N2 Mg1 Si1 C3 47.34(12) . . . . ? N3 Mg1 Si1 C3 -156.45(13) . . . . ? N1 Mg1 Si1 C3 -87.49(16) . . . . ? Si4 Mg1 Si1 C3 74.73(10) . . . . ? Si5 Mg1 Si1 C3 -123.00(12) . . . . ? Si2 Mg1 Si1 C3 -90.26(10) . . . . ? Si6 Mg1 Si1 C3 -169.90(10) . . . . ? Si3 Mg1 Si1 C3 22.32(10) . . . . ? N2 Mg1 Si2 N1 -65.40(16) . . . . ? N3 Mg1 Si2 N1 140.86(14) . . . . ? Si4 Mg1 Si2 N1 -43.99(16) . . . . ? Si5 Mg1 Si2 N1 169.32(13) . . . . ? Si1 Mg1 Si2 N1 2.77(12) . . . . ? Si6 Mg1 Si2 N1 113.98(13) . . . . ? Si3 Mg1 Si2 N1 -73.74(13) . . . . ? N2 Mg1 Si2 C6 91.58(14) . . . . ? N3 Mg1 Si2 C6 -62.15(12) . . . . ? N1 Mg1 Si2 C6 156.98(16) . . . . ? Si4 Mg1 Si2 C6 113.00(14) . . . . ? Si5 Mg1 Si2 C6 -33.69(10) . . . . ? Si1 Mg1 Si2 C6 159.75(10) . . . . ? Si6 Mg1 Si2 C6 -89.04(10) . . . . ? Si3 Mg1 Si2 C6 83.24(10) . . . . ? N2 Mg1 Si2 C4 -165.46(14) . . . . ? N3 Mg1 Si2 C4 40.81(13) . . . . ? N1 Mg1 Si2 C4 -100.06(16) . . . . ? Si4 Mg1 Si2 C4 -144.04(14) . . . . ? Si5 Mg1 Si2 C4 69.27(11) . . . . ? Si1 Mg1 Si2 C4 -97.29(11) . . . . ? Si6 Mg1 Si2 C4 13.92(11) . . . . ? Si3 Mg1 Si2 C4 -173.80(11) . . . . ? N2 Mg1 Si2 C5 -10.83(19) . . . . ? N3 Mg1 Si2 C5 -164.56(15) . . . . ? N1 Mg1 Si2 C5 54.57(19) . . . . ? Si4 Mg1 Si2 C5 10.6(2) . . . . ? Si5 Mg1 Si2 C5 -136.11(14) . . . . ? Si1 Mg1 Si2 C5 57.34(14) . . . . ? Si6 Mg1 Si2 C5 168.55(14) . . . . ? Si3 Mg1 Si2 C5 -19.17(15) . . . . ? N3 Mg1 Si3 N2 -67.46(17) . . . . ? N1 Mg1 Si3 N2 140.02(16) . . . . ? Si4 Mg1 Si3 N2 -1.57(14) . . . . ? Si5 Mg1 Si3 N2 -80.89(14) . . . . ? Si1 Mg1 Si3 N2 113.82(14) . . . . ? Si2 Mg1 Si3 N2 166.83(14) . . . . ? Si6 Mg1 Si3 N2 -34.04(16) . . . . ? N2 Mg1 Si3 C7 67.62(19) . . . . ? N3 Mg1 Si3 C7 0.16(17) . . . . ? N1 Mg1 Si3 C7 -152.36(14) . . . . ? Si4 Mg1 Si3 C7 66.05(13) . . . . ? Si5 Mg1 Si3 C7 -13.27(13) . . . . ? Si1 Mg1 Si3 C7 -178.56(13) . . . . ? Si2 Mg1 Si3 C7 -125.55(13) . . . . ? Si6 Mg1 Si3 C7 33.58(17) . . . . ? N2 Mg1 Si3 C9 -88.05(18) . . . . ? N3 Mg1 Si3 C9 -155.51(14) . . . . ? N1 Mg1 Si3 C9 51.97(12) . . . . ? Si4 Mg1 Si3 C9 -89.62(11) . . . . ? Si5 Mg1 Si3 C9 -168.94(11) . . . . ? Si1 Mg1 Si3 C9 25.77(11) . . . . ? Si2 Mg1 Si3 C9 78.78(11) . . . . ? Si6 Mg1 Si3 C9 -122.09(14) . . . . ? N2 Mg1 Si3 C8 169.59(17) . . . . ? N3 Mg1 Si3 C8 102.13(14) . . . . ? N1 Mg1 Si3 C8 -50.39(12) . . . . ? Si4 Mg1 Si3 C8 168.02(10) . . . . ? Si5 Mg1 Si3 C8 88.70(10) . . . . ? Si1 Mg1 Si3 C8 -76.59(10) . . . . ? Si2 Mg1 Si3 C8 -23.58(10) . . . . ? Si6 Mg1 Si3 C8 135.55(13) . . . . ? N3 Mg1 Si4 N2 141.63(15) . . . . ? N1 Mg1 Si4 N2 -61.36(16) . . . . ? Si5 Mg1 Si4 N2 114.13(14) . . . . ? Si1 Mg1 Si4 N2 -73.20(13) . . . . ? Si2 Mg1 Si4 N2 -33.50(17) . . . . ? Si6 Mg1 Si4 N2 169.39(14) . . . . ? Si3 Mg1 Si4 N2 1.51(13) . . . . ? N2 Mg1 Si4 C12 -99.23(17) . . . . ? N3 Mg1 Si4 C12 42.40(12) . . . . ? N1 Mg1 Si4 C12 -160.59(13) . . . . ? Si5 Mg1 Si4 C12 14.90(10) . . . . ? Si1 Mg1 Si4 C12 -172.44(10) . . . . ? Si2 Mg1 Si4 C12 -132.73(14) . . . . ? Si6 Mg1 Si4 C12 70.16(10) . . . . ? Si3 Mg1 Si4 C12 -97.72(10) . . . . ? N2 Mg1 Si4 C11 155.85(17) . . . . ? N3 Mg1 Si4 C11 -62.52(11) . . . . ? N1 Mg1 Si4 C11 94.49(13) . . . . ? Si5 Mg1 Si4 C11 -90.02(10) . . . . ? Si1 Mg1 Si4 C11 82.65(10) . . . . ? Si2 Mg1 Si4 C11 122.35(14) . . . . ? Si6 Mg1 Si4 C11 -34.76(10) . . . . ? Si3 Mg1 Si4 C11 157.36(10) . . . . ? N2 Mg1 Si4 C10 52.62(19) . . . . ? N3 Mg1 Si4 C10 -165.74(16) . . . . ? N1 Mg1 Si4 C10 -8.74(18) . . . . ? Si5 Mg1 Si4 C10 166.76(14) . . . . ? Si1 Mg1 Si4 C10 -20.58(15) . . . . ? Si2 Mg1 Si4 C10 19.1(2) . . . . ? Si6 Mg1 Si4 C10 -137.99(15) . . . . ? Si3 Mg1 Si4 C10 54.13(15) . . . . ? N2 Mg1 Si5 N3 132.62(14) . . . . ? N1 Mg1 Si5 N3 -77.85(15) . . . . ? Si4 Mg1 Si5 N3 106.22(12) . . . . ? Si1 Mg1 Si5 N3 -57.18(14) . . . . ? Si2 Mg1 Si5 N3 -84.33(12) . . . . ? Si6 Mg1 Si5 N3 -0.40(12) . . . . ? Si3 Mg1 Si5 N3 160.17(13) . . . . ? N2 Mg1 Si5 C13 -47.23(10) . . . . ? N3 Mg1 Si5 C13 -179.85(15) . . . . ? N1 Mg1 Si5 C13 102.30(12) . . . . ? Si4 Mg1 Si5 C13 -73.63(8) . . . . ? Si1 Mg1 Si5 C13 122.97(11) . . . . ? Si2 Mg1 Si5 C13 95.82(9) . . . . ? Si6 Mg1 Si5 C13 179.75(9) . . . . ? Si3 Mg1 Si5 C13 -19.68(9) . . . . ? N2 Mg1 Si5 C14 53.99(13) . . . . ? N3 Mg1 Si5 C14 -78.63(16) . . . . ? N1 Mg1 Si5 C14 -156.48(13) . . . . ? Si4 Mg1 Si5 C14 27.60(12) . . . . ? Si1 Mg1 Si5 C14 -135.81(13) . . . . ? Si2 Mg1 Si5 C14 -162.96(11) . . . . ? Si6 Mg1 Si5 C14 -79.03(11) . . . . ? Si3 Mg1 Si5 C14 81.54(12) . . . . ? N2 Mg1 Si5 C15 -146.14(13) . . . . ? N3 Mg1 Si5 C15 81.24(17) . . . . ? N1 Mg1 Si5 C15 3.39(15) . . . . ? Si4 Mg1 Si5 C15 -172.54(12) . . . . ? Si1 Mg1 Si5 C15 24.06(15) . . . . ? Si2 Mg1 Si5 C15 -3.09(12) . . . . ? Si6 Mg1 Si5 C15 80.84(12) . . . . ? Si3 Mg1 Si5 C15 -118.59(12) . . . . ? N2 Mg1 Si6 N3 -75.88(16) . . . . ? N1 Mg1 Si6 N3 130.54(15) . . . . ? Si4 Mg1 Si6 N3 -82.72(13) . . . . ? Si5 Mg1 Si6 N3 0.41(12) . . . . ? Si1 Mg1 Si6 N3 158.70(13) . . . . ? Si2 Mg1 Si6 N3 104.72(13) . . . . ? Si3 Mg1 Si6 N3 -55.49(16) . . . . ? N2 Mg1 Si6 C17 106.36(13) . . . . ? N3 Mg1 Si6 C17 -177.76(16) . . . . ? N1 Mg1 Si6 C17 -47.22(11) . . . . ? Si4 Mg1 Si6 C17 99.51(10) . . . . ? Si5 Mg1 Si6 C17 -177.36(10) . . . . ? Si1 Mg1 Si6 C17 -19.07(10) . . . . ? Si2 Mg1 Si6 C17 -73.04(10) . . . . ? Si3 Mg1 Si6 C17 126.75(13) . . . . ? N2 Mg1 Si6 C16 -150.46(15) . . . . ? N3 Mg1 Si6 C16 -74.58(18) . . . . ? N1 Mg1 Si6 C16 55.96(15) . . . . ? Si4 Mg1 Si6 C16 -157.31(13) . . . . ? Si5 Mg1 Si6 C16 -74.18(13) . . . . ? Si1 Mg1 Si6 C16 84.11(13) . . . . ? Si2 Mg1 Si6 C16 30.14(13) . . . . ? Si3 Mg1 Si6 C16 -130.07(15) . . . . ? N2 Mg1 Si6 C18 7.79(16) . . . . ? N3 Mg1 Si6 C18 83.67(17) . . . . ? N1 Mg1 Si6 C18 -145.79(13) . . . . ? Si4 Mg1 Si6 C18 0.95(12) . . . . ? Si5 Mg1 Si6 C18 84.08(12) . . . . ? Si1 Mg1 Si6 C18 -117.63(12) . . . . ? Si2 Mg1 Si6 C18 -171.61(11) . . . . ? Si3 Mg1 Si6 C18 28.18(16) . . . . ? N5 Mg2 Si7 N4 -132.02(15) . . . . ? N6 Mg2 Si7 N4 71.48(16) . . . . ? Si9 Mg2 Si7 N4 -160.45(14) . . . . ? Si8 Mg2 Si7 N4 2.25(13) . . . . ? Si11 Mg2 Si7 N4 40.47(15) . . . . ? Si12 Mg2 Si7 N4 84.02(13) . . . . ? Si10 Mg2 Si7 N4 -107.26(13) . . . . ? N5 Mg2 Si7 C33 57.63(12) . . . . ? N4 Mg2 Si7 C33 -170.36(17) . . . . ? N6 Mg2 Si7 C33 -98.87(13) . . . . ? Si9 Mg2 Si7 C33 29.19(10) . . . . ? Si8 Mg2 Si7 C33 -168.11(10) . . . . ? Si11 Mg2 Si7 C33 -129.89(12) . . . . ? Si12 Mg2 Si7 C33 -86.34(10) . . . . ? Si10 Mg2 Si7 C33 82.38(10) . . . . ? N5 Mg2 Si7 C35 160.20(15) . . . . ? N4 Mg2 Si7 C35 -67.79(18) . . . . ? N6 Mg2 Si7 C35 3.70(17) . . . . ? Si9 Mg2 Si7 C35 131.76(13) . . . . ? Si8 Mg2 Si7 C35 -65.54(13) . . . . ? Si11 Mg2 Si7 C35 -27.32(17) . . . . ? Si12 Mg2 Si7 C35 16.23(14) . . . . ? Si10 Mg2 Si7 C35 -175.05(13) . . . . ? N5 Mg2 Si7 C34 -43.25(12) . . . . ? N4 Mg2 Si7 C34 88.76(17) . . . . ? N6 Mg2 Si7 C34 160.25(13) . . . . ? Si9 Mg2 Si7 C34 -71.69(11) . . . . ? Si8 Mg2 Si7 C34 91.01(10) . . . . ? Si11 Mg2 Si7 C34 129.23(12) . . . . ? Si12 Mg2 Si7 C34 172.78(10) . . . . ? Si10 Mg2 Si7 C34 -18.50(10) . . . . ? N5 Mg2 Si8 N4 69.93(16) . . . . ? N6 Mg2 Si8 N4 -137.73(15) . . . . ? Si9 Mg2 Si8 N4 48.70(16) . . . . ? Si11 Mg2 Si8 N4 -166.28(13) . . . . ? Si7 Mg2 Si8 N4 -2.22(13) . . . . ? Si12 Mg2 Si8 N4 -110.93(13) . . . . ? Si10 Mg2 Si8 N4 77.19(13) . . . . ? N5 Mg2 Si8 C36 169.15(14) . . . . ? N4 Mg2 Si8 C36 99.21(17) . . . . ? N6 Mg2 Si8 C36 -38.51(13) . . . . ? Si9 Mg2 Si8 C36 147.92(13) . . . . ? Si11 Mg2 Si8 C36 -67.06(11) . . . . ? Si7 Mg2 Si8 C36 96.99(11) . . . . ? Si12 Mg2 Si8 C36 -11.72(11) . . . . ? Si10 Mg2 Si8 C36 176.40(11) . . . . ? N5 Mg2 Si8 C37 -88.73(14) . . . . ? N4 Mg2 Si8 C37 -158.66(17) . . . . ? N6 Mg2 Si8 C37 63.61(12) . . . . ? Si9 Mg2 Si8 C37 -109.96(14) . . . . ? Si11 Mg2 Si8 C37 35.06(10) . . . . ? Si7 Mg2 Si8 C37 -160.88(10) . . . . ? Si12 Mg2 Si8 C37 90.41(10) . . . . ? Si10 Mg2 Si8 C37 -81.47(10) . . . . ? N5 Mg2 Si8 C38 12.43(18) . . . . ? N4 Mg2 Si8 C38 -57.50(18) . . . . ? N6 Mg2 Si8 C38 164.77(15) . . . . ? Si9 Mg2 Si8 C38 -8.80(19) . . . . ? Si11 Mg2 Si8 C38 136.22(14) . . . . ? Si7 Mg2 Si8 C38 -59.73(14) . . . . ? Si12 Mg2 Si8 C38 -168.44(14) . . . . ? Si10 Mg2 Si8 C38 19.68(14) . . . . ? N4 Mg2 Si9 N5 63.97(16) . . . . ? N6 Mg2 Si9 N5 -139.70(15) . . . . ? Si8 Mg2 Si9 N5 33.84(16) . . . . ? Si11 Mg2 Si9 N5 -112.17(14) . . . . ? Si7 Mg2 Si9 N5 76.72(14) . . . . ? Si12 Mg2 Si9 N5 -167.43(14) . . . . ? Si10 Mg2 Si9 N5 0.07(13) . . . . ? N5 Mg2 Si9 C39 -159.69(17) . . . . ? N4 Mg2 Si9 C39 -95.71(14) . . . . ? N6 Mg2 Si9 C39 60.62(12) . . . . ? Si8 Mg2 Si9 C39 -125.85(14) . . . . ? Si11 Mg2 Si9 C39 88.14(10) . . . . ? Si7 Mg2 Si9 C39 -82.96(10) . . . . ? Si12 Mg2 Si9 C39 32.89(10) . . . . ? Si10 Mg2 Si9 C39 -159.61(10) . . . . ? N5 Mg2 Si9 C41 96.73(18) . . . . ? N4 Mg2 Si9 C41 160.70(15) . . . . ? N6 Mg2 Si9 C41 -42.97(14) . . . . ? Si8 Mg2 Si9 C41 130.57(15) . . . . ? Si11 Mg2 Si9 C41 -15.44(12) . . . . ? Si7 Mg2 Si9 C41 173.45(12) . . . . ? Si12 Mg2 Si9 C41 -70.70(12) . . . . ? Si10 Mg2 Si9 C41 96.80(12) . . . . ? N5 Mg2 Si9 C40 -59.5(2) . . . . ? N4 Mg2 Si9 C40 4.45(19) . . . . ? N6 Mg2 Si9 C40 160.78(16) . . . . ? Si8 Mg2 Si9 C40 -25.68(19) . . . . ? Si11 Mg2 Si9 C40 -171.69(15) . . . . ? Si7 Mg2 Si9 C40 17.20(15) . . . . ? Si12 Mg2 Si9 C40 133.05(15) . . . . ? Si10 Mg2 Si9 C40 -59.45(15) . . . . ? N4 Mg2 Si10 N5 -140.50(16) . . . . ? N6 Mg2 Si10 N5 67.40(17) . . . . ? Si9 Mg2 Si10 N5 -0.08(14) . . . . ? Si8 Mg2 Si10 N5 -168.04(15) . . . . ? Si11 Mg2 Si10 N5 80.30(15) . . . . ? Si7 Mg2 Si10 N5 -113.96(15) . . . . ? Si12 Mg2 Si10 N5 34.91(17) . . . . ? N5 Mg2 Si10 C44 -167.63(18) . . . . ? N4 Mg2 Si10 C44 51.87(12) . . . . ? N6 Mg2 Si10 C44 -100.23(14) . . . . ? Si9 Mg2 Si10 C44 -167.71(11) . . . . ? Si8 Mg2 Si10 C44 24.33(11) . . . . ? Si11 Mg2 Si10 C44 -87.33(11) . . . . ? Si7 Mg2 Si10 C44 78.41(11) . . . . ? Si12 Mg2 Si10 C44 -132.71(14) . . . . ? N5 Mg2 Si10 C42 89.48(19) . . . . ? N4 Mg2 Si10 C42 -51.02(14) . . . . ? N6 Mg2 Si10 C42 156.88(15) . . . . ? Si9 Mg2 Si10 C42 89.40(13) . . . . ? Si8 Mg2 Si10 C42 -78.55(13) . . . . ? Si11 Mg2 Si10 C42 169.78(12) . . . . ? Si7 Mg2 Si10 C42 -24.48(12) . . . . ? Si12 Mg2 Si10 C42 124.40(16) . . . . ? N5 Mg2 Si10 C43 -64.5(2) . . . . ? N4 Mg2 Si10 C43 154.95(15) . . . . ? N6 Mg2 Si10 C43 2.85(18) . . . . ? Si9 Mg2 Si10 C43 -64.62(14) . . . . ? Si8 Mg2 Si10 C43 127.42(14) . . . . ? Si11 Mg2 Si10 C43 15.76(15) . . . . ? Si7 Mg2 Si10 C43 -178.50(14) . . . . ? Si12 Mg2 Si10 C43 -29.63(19) . . . . ? N5 Mg2 Si11 N6 -133.96(14) . . . . ? N4 Mg2 Si11 N6 76.84(15) . . . . ? Si9 Mg2 Si11 N6 -106.71(12) . . . . ? Si8 Mg2 Si11 N6 85.23(12) . . . . ? Si7 Mg2 Si11 N6 53.64(14) . . . . ? Si12 Mg2 Si11 N6 0.70(12) . . . . ? Si10 Mg2 Si11 N6 -161.12(13) . . . . ? N5 Mg2 Si11 C45 -57.06(14) . . . . ? N4 Mg2 Si11 C45 153.74(14) . . . . ? N6 Mg2 Si11 C45 76.90(17) . . . . ? Si9 Mg2 Si11 C45 -29.81(12) . . . . ? Si8 Mg2 Si11 C45 162.13(12) . . . . ? Si7 Mg2 Si11 C45 130.54(13) . . . . ? Si12 Mg2 Si11 C45 77.60(12) . . . . ? Si10 Mg2 Si11 C45 -84.22(12) . . . . ? N5 Mg2 Si11 C46 44.59(11) . . . . ? N4 Mg2 Si11 C46 -104.61(12) . . . . ? N6 Mg2 Si11 C46 178.55(15) . . . . ? Si9 Mg2 Si11 C46 71.84(9) . . . . ? Si8 Mg2 Si11 C46 -96.22(9) . . . . ? Si7 Mg2 Si11 C46 -127.82(11) . . . . ? Si12 Mg2 Si11 C46 179.25(9) . . . . ? Si10 Mg2 Si11 C46 17.42(9) . . . . ? N5 Mg2 Si11 C47 144.01(14) . . . . ? N4 Mg2 Si11 C47 -5.19(15) . . . . ? N6 Mg2 Si11 C47 -82.03(17) . . . . ? Si9 Mg2 Si11 C47 171.26(12) . . . . ? Si8 Mg2 Si11 C47 3.20(13) . . . . ? Si7 Mg2 Si11 C47 -28.39(16) . . . . ? Si12 Mg2 Si11 C47 -81.33(12) . . . . ? Si10 Mg2 Si11 C47 116.85(12) . . . . ? N5 Mg2 Si12 N6 74.26(16) . . . . ? N4 Mg2 Si12 N6 -131.48(14) . . . . ? Si9 Mg2 Si12 N6 82.67(13) . . . . ? Si8 Mg2 Si12 N6 -104.85(13) . . . . ? Si11 Mg2 Si12 N6 -0.72(12) . . . . ? Si7 Mg2 Si12 N6 -159.58(13) . . . . ? Si10 Mg2 Si12 N6 53.17(16) . . . . ? N5 Mg2 Si12 C49 -108.17(14) . . . . ? N4 Mg2 Si12 C49 46.09(12) . . . . ? N6 Mg2 Si12 C49 177.56(16) . . . . ? Si9 Mg2 Si12 C49 -99.77(10) . . . . ? Si8 Mg2 Si12 C49 72.72(10) . . . . ? Si11 Mg2 Si12 C49 176.84(10) . . . . ? Si7 Mg2 Si12 C49 17.98(10) . . . . ? Si10 Mg2 Si12 C49 -129.27(14) . . . . ? N5 Mg2 Si12 C50 149.18(15) . . . . ? N4 Mg2 Si12 C50 -56.56(14) . . . . ? N6 Mg2 Si12 C50 74.92(18) . . . . ? Si9 Mg2 Si12 C50 157.59(12) . . . . ? Si8 Mg2 Si12 C50 -29.93(13) . . . . ? Si11 Mg2 Si12 C50 74.20(13) . . . . ? Si7 Mg2 Si12 C50 -84.66(13) . . . . ? Si10 Mg2 Si12 C50 128.08(15) . . . . ? N5 Mg2 Si12 C48 -8.64(16) . . . . ? N4 Mg2 Si12 C48 145.62(13) . . . . ? N6 Mg2 Si12 C48 -82.91(17) . . . . ? Si9 Mg2 Si12 C48 -0.24(12) . . . . ? Si8 Mg2 Si12 C48 172.25(11) . . . . ? Si11 Mg2 Si12 C48 -83.63(11) . . . . ? Si7 Mg2 Si12 C48 117.52(11) . . . . ? Si10 Mg2 Si12 C48 -29.74(16) . . . . ? C1 Si1 N1 Si2 165.17(14) . . . . ? C2 Si1 N1 Si2 43.56(19) . . . . ? C3 Si1 N1 Si2 -75.32(17) . . . . ? Mg1 Si1 N1 Si2 174.9(2) . . . . ? C1 Si1 N1 Mg1 -9.68(17) . . . . ? C2 Si1 N1 Mg1 -131.29(13) . . . . ? C3 Si1 N1 Mg1 109.83(14) . . . . ? C6 Si2 N1 Si1 160.46(15) . . . . ? C4 Si2 N1 Si1 -80.22(18) . . . . ? C5 Si2 N1 Si1 41.58(19) . . . . ? Mg1 Si2 N1 Si1 -174.8(2) . . . . ? C6 Si2 N1 Mg1 -24.70(17) . . . . ? C4 Si2 N1 Mg1 94.62(15) . . . . ? C5 Si2 N1 Mg1 -143.58(13) . . . . ? N2 Mg1 N1 Si1 -52.75(15) . . . . ? N3 Mg1 N1 Si1 129.28(12) . . . . ? Si4 Mg1 N1 Si1 -24.50(17) . . . . ? Si5 Mg1 N1 Si1 161.41(8) . . . . ? Si2 Mg1 N1 Si1 175.1(2) . . . . ? Si6 Mg1 N1 Si1 105.48(11) . . . . ? Si3 Mg1 N1 Si1 -72.22(12) . . . . ? N2 Mg1 N1 Si2 132.16(12) . . . . ? N3 Mg1 N1 Si2 -45.81(16) . . . . ? Si4 Mg1 N1 Si2 160.42(7) . . . . ? Si5 Mg1 N1 Si2 -13.68(16) . . . . ? Si1 Mg1 N1 Si2 -175.1(2) . . . . ? Si6 Mg1 N1 Si2 -69.61(12) . . . . ? Si3 Mg1 N1 Si2 112.69(11) . . . . ? C12 Si4 N2 Si3 -81.79(18) . . . . ? C11 Si4 N2 Si3 157.20(15) . . . . ? C10 Si4 N2 Si3 37.01(19) . . . . ? Mg1 Si4 N2 Si3 -177.2(2) . . . . ? C12 Si4 N2 Mg1 95.44(15) . . . . ? C11 Si4 N2 Mg1 -25.57(17) . . . . ? C10 Si4 N2 Mg1 -145.76(14) . . . . ? C7 Si3 N2 Si4 46.46(19) . . . . ? C9 Si3 N2 Si4 -74.31(17) . . . . ? C8 Si3 N2 Si4 166.16(15) . . . . ? Mg1 Si3 N2 Si4 177.2(2) . . . . ? C7 Si3 N2 Mg1 -130.69(15) . . . . ? C9 Si3 N2 Mg1 108.53(15) . . . . ? C8 Si3 N2 Mg1 -10.99(18) . . . . ? N3 Mg1 N2 Si4 -45.77(17) . . . . ? N1 Mg1 N2 Si4 136.30(12) . . . . ? Si5 Mg1 N2 Si4 -69.89(13) . . . . ? Si1 Mg1 N2 Si4 114.27(12) . . . . ? Si2 Mg1 N2 Si4 165.10(8) . . . . ? Si6 Mg1 N2 Si4 -14.06(18) . . . . ? Si3 Mg1 N2 Si4 -177.3(2) . . . . ? N3 Mg1 N2 Si3 131.50(13) . . . . ? N1 Mg1 N2 Si3 -46.42(17) . . . . ? Si4 Mg1 N2 Si3 177.3(2) . . . . ? Si5 Mg1 N2 Si3 107.38(12) . . . . ? Si1 Mg1 N2 Si3 -68.46(13) . . . . ? Si2 Mg1 N2 Si3 -17.63(19) . . . . ? Si6 Mg1 N2 Si3 163.21(8) . . . . ? C17 Si6 N3 Si5 -176.89(14) . . . . ? C16 Si6 N3 Si5 -54.16(18) . . . . ? C18 Si6 N3 Si5 65.62(18) . . . . ? Mg1 Si6 N3 Si5 -179.2(2) . . . . ? C17 Si6 N3 Mg1 2.35(17) . . . . ? C16 Si6 N3 Mg1 125.08(14) . . . . ? C18 Si6 N3 Mg1 -115.14(14) . . . . ? C13 Si5 N3 Si6 179.41(13) . . . . ? C14 Si5 N3 Si6 -59.71(18) . . . . ? C15 Si5 N3 Si6 61.37(18) . . . . ? Mg1 Si5 N3 Si6 179.3(2) . . . . ? C13 Si5 N3 Mg1 0.15(16) . . . . ? C14 Si5 N3 Mg1 121.03(13) . . . . ? C15 Si5 N3 Mg1 -117.88(14) . . . . ? N2 Mg1 N3 Si6 123.76(12) . . . . ? N1 Mg1 N3 Si6 -58.33(15) . . . . ? Si4 Mg1 N3 Si6 103.62(11) . . . . ? Si5 Mg1 N3 Si6 -179.3(2) . . . . ? Si1 Mg1 N3 Si6 -28.49(17) . . . . ? Si2 Mg1 N3 Si6 -78.02(12) . . . . ? Si3 Mg1 N3 Si6 153.29(8) . . . . ? N2 Mg1 N3 Si5 -56.95(15) . . . . ? N1 Mg1 N3 Si5 120.96(12) . . . . ? Si4 Mg1 N3 Si5 -77.09(11) . . . . ? Si1 Mg1 N3 Si5 150.80(8) . . . . ? Si2 Mg1 N3 Si5 101.27(11) . . . . ? Si6 Mg1 N3 Si5 179.3(2) . . . . ? Si3 Mg1 N3 Si5 -27.42(17) . . . . ? C33 Si7 N4 Si8 -165.59(15) . . . . ? C35 Si7 N4 Si8 -44.2(2) . . . . ? C34 Si7 N4 Si8 76.11(18) . . . . ? Mg2 Si7 N4 Si8 -175.8(2) . . . . ? C33 Si7 N4 Mg2 10.23(18) . . . . ? C35 Si7 N4 Mg2 131.60(14) . . . . ? C34 Si7 N4 Mg2 -108.07(15) . . . . ? C36 Si8 N4 Si7 79.43(18) . . . . ? C37 Si8 N4 Si7 -161.57(15) . . . . ? C38 Si8 N4 Si7 -43.04(19) . . . . ? Mg2 Si8 N4 Si7 175.9(2) . . . . ? C36 Si8 N4 Mg2 -96.42(15) . . . . ? C37 Si8 N4 Mg2 22.58(17) . . . . ? C38 Si8 N4 Mg2 141.11(13) . . . . ? N5 Mg2 N4 Si7 56.02(16) . . . . ? N6 Mg2 N4 Si7 -126.55(13) . . . . ? Si9 Mg2 N4 Si7 26.64(18) . . . . ? Si8 Mg2 N4 Si7 -176.0(2) . . . . ? Si11 Mg2 N4 Si7 -158.41(8) . . . . ? Si12 Mg2 N4 Si7 -103.29(12) . . . . ? Si10 Mg2 N4 Si7 75.01(12) . . . . ? N5 Mg2 N4 Si8 -127.94(13) . . . . ? N6 Mg2 N4 Si8 49.49(16) . . . . ? Si9 Mg2 N4 Si8 -157.32(8) . . . . ? Si11 Mg2 N4 Si8 17.63(17) . . . . ? Si7 Mg2 N4 Si8 176.0(2) . . . . ? Si12 Mg2 N4 Si8 72.75(12) . . . . ? Si10 Mg2 N4 Si8 -108.95(12) . . . . ? C39 Si9 N5 Si10 -158.46(15) . . . . ? C41 Si9 N5 Si10 81.5(2) . . . . ? C40 Si9 N5 Si10 -39.7(2) . . . . ? Mg2 Si9 N5 Si10 -179.9(2) . . . . ? C39 Si9 N5 Mg2 21.40(18) . . . . ? C41 Si9 N5 Mg2 -98.66(16) . . . . ? C40 Si9 N5 Mg2 140.16(14) . . . . ? C44 Si10 N5 Si9 -166.93(16) . . . . ? C42 Si10 N5 Si9 73.63(19) . . . . ? C43 Si10 N5 Si9 -47.4(2) . . . . ? Mg2 Si10 N5 Si9 179.9(3) . . . . ? C44 Si10 N5 Mg2 13.22(19) . . . . ? C42 Si10 N5 Mg2 -106.22(17) . . . . ? C43 Si10 N5 Mg2 132.79(15) . . . . ? N4 Mg2 N5 Si9 -134.16(12) . . . . ? N6 Mg2 N5 Si9 48.50(17) . . . . ? Si8 Mg2 N5 Si9 -164.23(8) . . . . ? Si11 Mg2 N5 Si9 72.21(13) . . . . ? Si7 Mg2 N5 Si9 -111.13(12) . . . . ? Si12 Mg2 N5 Si9 16.97(18) . . . . ? Si10 Mg2 N5 Si9 -179.9(2) . . . . ? N4 Mg2 N5 Si10 45.71(17) . . . . ? N6 Mg2 N5 Si10 -131.64(13) . . . . ? Si9 Mg2 N5 Si10 179.9(2) . . . . ? Si8 Mg2 N5 Si10 15.63(19) . . . . ? Si11 Mg2 N5 Si10 -107.93(13) . . . . ? Si7 Mg2 N5 Si10 68.73(14) . . . . ? Si12 Mg2 N5 Si10 -163.16(9) . . . . ? C49 Si12 N6 Si11 176.07(14) . . . . ? C50 Si12 N6 Si11 54.20(18) . . . . ? C48 Si12 N6 Si11 -65.96(18) . . . . ? Mg2 Si12 N6 Si11 178.7(2) . . . . ? C49 Si12 N6 Mg2 -2.58(17) . . . . ? C50 Si12 N6 Mg2 -124.46(15) . . . . ? C48 Si12 N6 Mg2 115.38(14) . . . . ? C45 Si11 N6 Si12 58.73(18) . . . . ? C46 Si11 N6 Si12 179.78(13) . . . . ? C47 Si11 N6 Si12 -61.95(18) . . . . ? Mg2 Si11 N6 Si12 -178.7(2) . . . . ? C45 Si11 N6 Mg2 -122.59(14) . . . . ? C46 Si11 N6 Mg2 -1.53(16) . . . . ? C47 Si11 N6 Mg2 116.73(14) . . . . ? N5 Mg2 N6 Si12 -125.68(12) . . . . ? N4 Mg2 N6 Si12 56.99(15) . . . . ? Si9 Mg2 N6 Si12 -104.19(11) . . . . ? Si8 Mg2 N6 Si12 78.17(12) . . . . ? Si11 Mg2 N6 Si12 178.7(2) . . . . ? Si7 Mg2 N6 Si12 26.81(17) . . . . ? Si10 Mg2 N6 Si12 -155.02(8) . . . . ? N5 Mg2 N6 Si11 55.58(16) . . . . ? N4 Mg2 N6 Si11 -121.75(12) . . . . ? Si9 Mg2 N6 Si11 77.07(11) . . . . ? Si8 Mg2 N6 Si11 -100.57(11) . . . . ? Si7 Mg2 N6 Si11 -151.93(8) . . . . ? Si12 Mg2 N6 Si11 -178.7(2) . . . . ? Si10 Mg2 N6 Si11 26.24(17) . . . . ? N8 K1 N7 C66 -65.26(17) . . . . ? C19 K1 N7 C66 115.5(2) . . . . ? C37 K1 N7 C66 -143.29(17) 2_746 . . . ? C18 K1 N7 C66 13.8(4) 2_745 . . . ? C32 K1 N7 C66 -64.70(17) . . . . ? C31 K1 N7 C66 -44.10(18) . . . . ? N8 K1 N7 C19 179.25(17) . . . . ? C37 K1 N7 C19 101.22(15) 2_746 . . . ? C18 K1 N7 C19 -101.7(4) 2_745 . . . ? C32 K1 N7 C19 179.81(16) . . . . ? C31 K1 N7 C19 -159.60(15) . . . . ? N8 K1 N7 C23 67.24(16) . . . . ? C19 K1 N7 C23 -112.0(2) . . . . ? C37 K1 N7 C23 -10.79(17) 2_746 . . . ? C18 K1 N7 C23 146.3(3) 2_745 . . . ? C32 K1 N7 C23 67.80(16) . . . . ? C31 K1 N7 C23 88.40(17) . . . . ? N7 K1 N8 C32 178.66(18) . . . . ? C19 K1 N8 C32 179.01(16) . . . . ? C37 K1 N8 C32 -78.89(17) 2_746 . . . ? C18 K1 N8 C32 11.65(18) 2_745 . . . ? C31 K1 N8 C32 28.99(16) . . . . ? N7 K1 N8 C27 -64.03(17) . . . . ? C19 K1 N8 C27 -63.68(18) . . . . ? C37 K1 N8 C27 38.43(17) 2_746 . . . ? C18 K1 N8 C27 128.96(17) 2_745 . . . ? C32 K1 N8 C27 117.3(3) . . . . ? C31 K1 N8 C27 146.3(2) . . . . ? N7 K1 N8 C28 63.14(16) . . . . ? C19 K1 N8 C28 63.49(17) . . . . ? C37 K1 N8 C28 165.59(17) 2_746 . . . ? C18 K1 N8 C28 -103.88(16) 2_745 . . . ? C32 K1 N8 C28 -115.5(2) . . . . ? C31 K1 N8 C28 -86.53(18) . . . . ? N10 K2 N9 C65 -58.70(18) . . . . ? C51 K2 N9 C65 117.2(3) . . . . ? C34 K2 N9 C65 -144.44(18) 2_756 . . . ? C64 K2 N9 C65 -57.49(18) . . . . ? C55 K2 N9 C65 -131.5(3) . . . . ? C59 K2 N9 C65 -84.97(18) . . . . ? N10 K2 N9 C51 -175.93(19) . . . . ? C34 K2 N9 C51 98.34(17) 2_756 . . . ? C64 K2 N9 C51 -174.71(17) . . . . ? C55 K2 N9 C51 111.3(2) . . . . ? C59 K2 N9 C51 157.81(19) . . . . ? N10 K2 N9 C55 72.77(15) . . . . ? C51 K2 N9 C55 -111.3(2) . . . . ? C34 K2 N9 C55 -12.96(16) 2_756 . . . ? C64 K2 N9 C55 73.99(16) . . . . ? C59 K2 N9 C55 46.51(15) . . . . ? N9 K2 N10 C59 -69.80(16) . . . . ? C51 K2 N10 C59 -71.68(17) . . . . ? C34 K2 N10 C59 32.84(16) 2_756 . . . ? C64 K2 N10 C59 113.0(2) . . . . ? C55 K2 N10 C59 -42.25(15) . . . . ? N9 K2 N10 C64 177.17(18) . . . . ? C51 K2 N10 C64 175.28(17) . . . . ? C34 K2 N10 C64 -80.19(17) 2_756 . . . ? C55 K2 N10 C64 -155.28(19) . . . . ? C59 K2 N10 C64 -113.0(2) . . . . ? N9 K2 N10 C60 57.77(19) . . . . ? C51 K2 N10 C60 55.9(2) . . . . ? C34 K2 N10 C60 160.4(2) 2_756 . . . ? C64 K2 N10 C60 -119.4(3) . . . . ? C55 K2 N10 C60 85.3(2) . . . . ? C59 K2 N10 C60 127.6(3) . . . . ? C66 N7 C19 C20 75.4(3) . . . . ? C23 N7 C19 C20 -53.3(3) . . . . ? K1 N7 C19 C20 -165.2(2) . . . . ? C66 N7 C19 K1 -119.3(2) . . . . ? C23 N7 C19 K1 111.87(18) . . . . ? N8 K1 C19 N7 -0.67(15) . . . . ? C37 K1 C19 N7 -83.69(15) 2_746 . . . ? C18 K1 C19 N7 154.05(15) 2_745 . . . ? C32 K1 C19 N7 -0.21(17) . . . . ? C31 K1 C19 N7 25.56(19) . . . . ? N7 K1 C19 C20 83.8(8) . . . . ? N8 K1 C19 C20 83.1(8) . . . . ? C37 K1 C19 C20 0.1(8) 2_746 . . . ? C18 K1 C19 C20 -122.1(8) 2_745 . . . ? C32 K1 C19 C20 83.6(8) . . . . ? C31 K1 C19 C20 109.4(8) . . . . ? N7 C19 C20 C21 57.2(3) . . . . ? K1 C19 C20 C21 -19.9(10) . . . . ? C19 C20 C21 C22 -56.2(3) . . . . ? C20 C21 C22 C23 56.0(3) . . . . ? C66 N7 C23 C22 -78.4(3) . . . . ? C19 N7 C23 C22 49.4(3) . . . . ? K1 N7 C23 C22 147.68(17) . . . . ? C66 N7 C23 C24 46.4(3) . . . . ? C19 N7 C23 C24 174.3(2) . . . . ? K1 N7 C23 C24 -87.4(2) . . . . ? C21 C22 C23 N7 -52.9(3) . . . . ? C21 C22 C23 C24 -178.6(2) . . . . ? N7 C23 C24 C25 -52.7(3) . . . . ? C22 C23 C24 C25 73.8(3) . . . . ? N7 C23 C24 C27 69.5(3) . . . . ? C22 C23 C24 C27 -164.1(2) . . . . ? C27 C24 C25 C26 -63.7(3) . . . . ? C23 C24 C25 C26 62.2(3) . . . . ? C24 C25 C26 C66 -65.3(3) . . . . ? C24 C25 C26 C28 63.1(3) . . . . ? C32 N8 C27 C24 -172.1(2) . . . . ? C28 N8 C27 C24 -52.0(3) . . . . ? K1 N8 C27 C24 75.9(2) . . . . ? C25 C24 C27 N8 60.3(3) . . . . ? C23 C24 C27 N8 -63.6(3) . . . . ? C32 N8 C28 C29 -63.0(3) . . . . ? C27 N8 C28 C29 176.4(2) . . . . ? K1 N8 C28 C29 47.5(2) . . . . ? C32 N8 C28 C26 170.0(2) . . . . ? C27 N8 C28 C26 49.4(3) . . . . ? K1 N8 C28 C26 -79.5(2) . . . . ? C25 C26 C28 N8 -56.9(3) . . . . ? C66 C26 C28 N8 66.7(3) . . . . ? C25 C26 C28 C29 177.9(2) . . . . ? C66 C26 C28 C29 -58.5(3) . . . . ? N8 C28 C29 C30 59.8(3) . . . . ? C26 C28 C29 C30 -173.2(2) . . . . ? C28 C29 C30 C31 -52.9(3) . . . . ? C29 C30 C31 C32 49.8(3) . . . . ? C29 C30 C31 K1 -30.1(3) . . . . ? N7 K1 C31 C30 53.53(19) . . . . ? N8 K1 C31 C30 80.85(18) . . . . ? C19 K1 C31 C30 41.6(2) . . . . ? C37 K1 C31 C30 153.10(18) 2_746 . . . ? C18 K1 C31 C30 -115.8(2) 2_745 . . . ? C32 K1 C31 C30 109.0(2) . . . . ? N7 K1 C31 C32 -55.43(17) . . . . ? N8 K1 C31 C32 -28.10(15) . . . . ? C19 K1 C31 C32 -67.32(19) . . . . ? C37 K1 C31 C32 44.14(17) 2_746 . . . ? C18 K1 C31 C32 135.29(18) 2_745 . . . ? C27 N8 C32 C31 -177.7(2) . . . . ? C28 N8 C32 C31 61.0(3) . . . . ? K1 N8 C32 C31 -57.2(2) . . . . ? C27 N8 C32 K1 -120.5(2) . . . . ? C28 N8 C32 K1 118.1(2) . . . . ? C30 C31 C32 N8 -54.9(3) . . . . ? K1 C31 C32 N8 44.44(19) . . . . ? C30 C31 C32 K1 -99.4(2) . . . . ? N7 K1 C32 N8 -1.19(16) . . . . ? C19 K1 C32 N8 -1.09(18) . . . . ? C37 K1 C32 N8 97.25(16) 2_746 . . . ? C18 K1 C32 N8 -169.41(16) 2_745 . . . ? C31 K1 C32 N8 -127.5(3) . . . . ? N7 K1 C32 C31 126.27(17) . . . . ? N8 K1 C32 C31 127.5(3) . . . . ? C19 K1 C32 C31 126.38(16) . . . . ? C37 K1 C32 C31 -135.28(17) 2_746 . . . ? C18 K1 C32 C31 -41.94(17) 2_745 . . . ? C19 N7 C66 C26 -178.1(2) . . . . ? C23 N7 C66 C26 -51.3(3) . . . . ? K1 N7 C66 C26 79.5(2) . . . . ? C25 C26 C66 N7 61.0(3) . . . . ? C28 C26 C66 N7 -63.5(3) . . . . ? C65 N9 C51 C52 77.9(3) . . . . ? C55 N9 C51 C52 -50.5(3) . . . . ? K2 N9 C51 C52 -157.3(3) . . . . ? C65 N9 C51 K2 -124.7(2) . . . . ? C55 N9 C51 K2 106.88(19) . . . . ? N10 K2 C51 N9 3.64(17) . . . . ? C34 K2 C51 N9 -88.27(17) 2_756 . . . ? C64 K2 C51 N9 5.89(19) . . . . ? C55 K2 C51 N9 -34.84(14) . . . . ? C59 K2 C51 N9 -18.75(16) . . . . ? N9 K2 C51 C52 89.0(6) . . . . ? N10 K2 C51 C52 92.7(6) . . . . ? C34 K2 C51 C52 0.8(6) 2_756 . . . ? C64 K2 C51 C52 94.9(6) . . . . ? C55 K2 C51 C52 54.2(6) . . . . ? C59 K2 C51 C52 70.3(6) . . . . ? N9 C51 C52 C53 55.0(4) . . . . ? K2 C51 C52 C53 -23.2(7) . . . . ? C51 C52 C53 C54 -55.0(3) . . . . ? C52 C53 C54 C55 55.3(3) . . . . ? C65 N9 C55 C56 48.9(3) . . . . ? C51 N9 C55 C56 176.1(2) . . . . ? K2 N9 C55 C56 -86.4(2) . . . . ? C65 N9 C55 C54 -79.1(3) . . . . ? C51 N9 C55 C54 48.2(3) . . . . ? K2 N9 C55 C54 145.67(19) . . . . ? C65 N9 C55 K2 135.3(2) . . . . ? C51 N9 C55 K2 -97.5(2) . . . . ? C53 C54 C55 N9 -53.4(3) . . . . ? C53 C54 C55 C56 179.9(3) . . . . ? C53 C54 C55 K2 0.2(5) . . . . ? N10 K2 C55 N9 -93.71(16) . . . . ? C51 K2 C55 N9 39.66(15) . . . . ? C34 K2 C55 N9 167.05(16) 2_756 . . . ? C64 K2 C55 N9 -104.13(16) . . . . ? C59 K2 C55 N9 -116.70(19) . . . . ? N9 K2 C55 C56 107.9(2) . . . . ? N10 K2 C55 C56 14.21(16) . . . . ? C51 K2 C55 C56 147.6(2) . . . . ? C34 K2 C55 C56 -85.03(18) 2_756 . . . ? C64 K2 C55 C56 3.79(17) . . . . ? C59 K2 C55 C56 -8.78(16) . . . . ? N9 K2 C55 C54 -72.3(4) . . . . ? N10 K2 C55 C54 -166.0(4) . . . . ? C51 K2 C55 C54 -32.7(3) . . . . ? C34 K2 C55 C54 94.7(4) 2_756 . . . ? C64 K2 C55 C54 -176.5(4) . . . . ? C59 K2 C55 C54 171.0(4) . . . . ? N9 C55 C56 C57 -56.5(3) . . . . ? C54 C55 C56 C57 72.5(3) . . . . ? K2 C55 C56 C57 -107.7(2) . . . . ? N9 C55 C56 C59 66.8(3) . . . . ? C54 C55 C56 C59 -164.2(2) . . . . ? K2 C55 C56 C59 15.6(3) . . . . ? C59 C56 C57 C58 -63.5(3) . . . . ? C55 C56 C57 C58 64.4(3) . . . . ? C56 C57 C58 C65 -63.0(3) . . . . ? C56 C57 C58 C60 63.5(3) . . . . ? C64 N10 C59 C56 -172.9(2) . . . . ? C60 N10 C59 C56 -52.7(3) . . . . ? K2 N10 C59 C56 80.4(2) . . . . ? C64 N10 C59 K2 106.7(2) . . . . ? C60 N10 C59 K2 -133.1(2) . . . . ? C57 C56 C59 N10 60.0(3) . . . . ? C55 C56 C59 N10 -65.1(3) . . . . ? C57 C56 C59 K2 109.7(2) . . . . ? C55 C56 C59 K2 -15.3(3) . . . . ? N9 K2 C59 N10 97.11(17) . . . . ? C51 K2 C59 N10 107.24(17) . . . . ? C34 K2 C59 N10 -145.25(17) 2_756 . . . ? C64 K2 C59 N10 -37.49(15) . . . . ? C55 K2 C59 N10 123.08(19) . . . . ? N9 K2 C59 C56 -17.22(16) . . . . ? N10 K2 C59 C56 -114.3(2) . . . . ? C51 K2 C59 C56 -7.08(18) . . . . ? C34 K2 C59 C56 100.42(18) 2_756 . . . ? C64 K2 C59 C56 -151.8(2) . . . . ? C55 K2 C59 C56 8.75(16) . . . . ? C59 N10 C60 C61 179.2(2) . . . . ? C64 N10 C60 C61 -60.9(3) . . . . ? K2 N10 C60 C61 53.7(3) . . . . ? C59 N10 C60 C58 50.7(3) . . . . ? C64 N10 C60 C58 170.6(2) . . . . ? K2 N10 C60 C58 -74.8(3) . . . . ? C57 C58 C60 N10 -57.7(3) . . . . ? C65 C58 C60 N10 64.7(3) . . . . ? C57 C58 C60 C61 175.9(2) . . . . ? C65 C58 C60 C61 -61.7(3) . . . . ? N10 C60 C61 C62 57.9(3) . . . . ? C58 C60 C61 C62 -174.7(2) . . . . ? C60 C61 C62 C63 -53.5(3) . . . . ? C61 C62 C63 C64 52.1(3) . . . . ? C59 N10 C64 C63 -177.7(2) . . . . ? C60 N10 C64 C63 61.1(3) . . . . ? K2 N10 C64 C63 -66.4(2) . . . . ? C59 N10 C64 K2 -111.3(2) . . . . ? C60 N10 C64 K2 127.5(2) . . . . ? C62 C63 C64 N10 -56.9(3) . . . . ? C62 C63 C64 K2 -105.7(2) . . . . ? N9 K2 C64 N10 -2.53(17) . . . . ? C51 K2 C64 N10 -5.26(19) . . . . ? C34 K2 C64 N10 99.56(17) 2_756 . . . ? C55 K2 C64 N10 21.17(16) . . . . ? C59 K2 C64 N10 34.51(15) . . . . ? N9 K2 C64 C63 118.63(17) . . . . ? N10 K2 C64 C63 121.2(3) . . . . ? C51 K2 C64 C63 115.90(17) . . . . ? C34 K2 C64 C63 -139.28(18) 2_756 . . . ? C55 K2 C64 C63 142.33(18) . . . . ? C59 K2 C64 C63 155.7(2) . . . . ? C51 N9 C65 C58 -176.6(2) . . . . ? C55 N9 C65 C58 -50.4(3) . . . . ? K2 N9 C65 C58 77.1(3) . . . . ? C57 C58 C65 N9 57.4(3) . . . . ? C60 C58 C65 N9 -65.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.599 _refine_diff_density_min -0.264 _refine_diff_density_rms 0.049 #===END #----------------------------------------------- #-----------------COMPOUND 6------------------ #-------------------------------------------- data_pgaki13 _database_code_depnum_ccdc_archive 'CCDC 808248' #TrackingRef '- 7forpaper.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H76 K Mg N5 Si6' _chemical_formula_weight 714.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.2009 0.2494 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting TRICLINIC _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 11.7004(3) _cell_length_b 12.1366(3) _cell_length_c 16.3796(5) _cell_angle_alpha 103.209(2) _cell_angle_beta 90.700(2) _cell_angle_gamma 92.796(2) _cell_volume 2261.07(11) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 13424 _cell_measurement_theta_min 2.7306 _cell_measurement_theta_max 31.2649 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.050 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 788 _exptl_absorpt_coefficient_mu 0.313 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.99010 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27798 _diffrn_reflns_av_R_equivalents 0.0205 _diffrn_reflns_av_sigmaI/netI 0.0596 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 31.34 _reflns_number_total 20958 _reflns_number_gt 15659 _reflns_threshold_expression I>2\sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(3) _chemical_absolute_configuration ad _refine_ls_number_reflns 20958 _refine_ls_number_parameters 795 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0510 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0699 _refine_ls_wR_factor_gt 0.0671 _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_restrained_S_all 0.888 _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 K1 K 0.61394(4) 0.61676(5) 0.00117(3) 0.02845(13) Uani 1 1 d . . . K2 K 0.98859(5) 0.69774(5) 0.40641(4) 0.03290(14) Uani 1 1 d . . . Mg1 Mg 1.07932(6) 0.26882(6) 0.00122(5) 0.01778(16) Uani 1 1 d . . . Mg2 Mg 0.52635(6) 1.02932(6) 0.40911(5) 0.01851(17) Uani 1 1 d . . . Si1 Si 0.91504(6) 0.40034(6) 0.14182(4) 0.02620(16) Uani 1 1 d . . . Si2 Si 1.03458(6) 0.53415(5) 0.03314(4) 0.02329(15) Uani 1 1 d . . . Si3 Si 0.86061(6) 0.13560(6) -0.10406(5) 0.03118(17) Uani 1 1 d . . . Si4 Si 1.01483(6) 0.00418(6) -0.01988(4) 0.02464(15) Uani 1 1 d . . . Si5 Si 1.29760(5) 0.23238(6) -0.11479(4) 0.02231(15) Uani 1 1 d . . . Si6 Si 1.33983(5) 0.31458(5) 0.07099(4) 0.02111(14) Uani 1 1 d . . . Si7 Si 0.69139(6) 0.90619(6) 0.26593(4) 0.02749(17) Uani 1 1 d . . . Si8 Si 0.55692(6) 0.76054(6) 0.35716(5) 0.03110(18) Uani 1 1 d . . . Si9 Si 0.74060(6) 1.15304(6) 0.52397(5) 0.03547(19) Uani 1 1 d . . . Si10 Si 0.59720(6) 1.29360(6) 0.44014(5) 0.03079(17) Uani 1 1 d . . . Si11 Si 0.31020(6) 1.06642(6) 0.52507(4) 0.02827(17) Uani 1 1 d . . . Si12 Si 0.26624(6) 0.99211(6) 0.33981(5) 0.02853(17) Uani 1 1 d . . . N1 N 1.00577(16) 0.41073(16) 0.06353(12) 0.0209(4) Uani 1 1 d . . . N2 N 0.97849(16) 0.12724(16) -0.04452(12) 0.0215(4) Uani 1 1 d . . . N3 N 1.25151(15) 0.27461(16) -0.01508(12) 0.0184(4) Uani 1 1 d . . . N4 N 0.62085(15) 0.63462(15) -0.16170(11) 0.0266(4) Uani 1 1 d . . . N5 N 0.46686(14) 0.77060(15) -0.04928(11) 0.0213(4) Uani 1 1 d . . . N6 N 0.59702(16) 0.88919(16) 0.34031(12) 0.0207(4) Uani 1 1 d . . . N7 N 0.62754(17) 1.16833(16) 0.46167(12) 0.0247(5) Uani 1 1 d . . . N8 N 0.35638(16) 1.02537(17) 0.42492(12) 0.0215(4) Uani 1 1 d . . . N9 N 0.91783(15) 0.67975(15) 0.56361(11) 0.0276(4) Uani 1 1 d . . . N10 N 1.11139(15) 0.55945(15) 0.48428(11) 0.0242(4) Uani 1 1 d . . . C1 C 0.9427(2) 0.5171(2) 0.23941(15) 0.0299(6) Uani 1 1 d . . . H1A H 0.9244 0.5899 0.2275 0.045 Uiso 1 1 calc R . . H1B H 1.0235 0.5200 0.2567 0.045 Uiso 1 1 calc R . . H1C H 0.8946 0.5020 0.2846 0.045 Uiso 1 1 calc R . . C2 C 0.7593(2) 0.4130(3) 0.1163(2) 0.0548(9) Uani 1 1 d . . . H2A H 0.7360 0.3552 0.0658 0.082 Uiso 1 1 calc R . . H2B H 0.7482 0.4884 0.1063 0.082 Uiso 1 1 calc R . . H2C H 0.7127 0.4021 0.1634 0.082 Uiso 1 1 calc R . . C3 C 0.9282(3) 0.2651(2) 0.17558(18) 0.0434(8) Uani 1 1 d . . . H3A H 1.0084 0.2568 0.1898 0.065 Uiso 1 1 calc R . . H3B H 0.9017 0.2015 0.1299 0.065 Uiso 1 1 calc R . . H3C H 0.8813 0.2659 0.2249 0.065 Uiso 1 1 calc R . . C4 C 1.1175(2) 0.6483(2) 0.11164(17) 0.0415(7) Uani 1 1 d . . . H4A H 1.1872 0.6178 0.1294 0.062 Uiso 1 1 calc R . . H4B H 1.0703 0.6750 0.1605 0.062 Uiso 1 1 calc R . . H4C H 1.1383 0.7117 0.0859 0.062 Uiso 1 1 calc R . . C5 C 0.9005(2) 0.6026(2) 0.00873(17) 0.0406(6) Uani 1 1 d . . . H5A H 0.8620 0.6343 0.0610 0.061 Uiso 1 1 calc R . . H5B H 0.8490 0.5456 -0.0278 0.061 Uiso 1 1 calc R . . H5C H 0.9210 0.6633 -0.0197 0.061 Uiso 1 1 calc R . . C6 C 1.1188(2) 0.5092(2) -0.06464(15) 0.0289(6) Uani 1 1 d . . . H6A H 1.0803 0.4484 -0.1073 0.043 Uiso 1 1 calc R . . H6B H 1.1956 0.4873 -0.0526 0.043 Uiso 1 1 calc R . . H6C H 1.1248 0.5788 -0.0854 0.043 Uiso 1 1 calc R . . C7 C 0.8541(2) 0.2786(2) -0.12802(19) 0.0400(7) Uani 1 1 d . . . H7A H 0.9220 0.2937 -0.1590 0.060 Uiso 1 1 calc R . . H7B H 0.8518 0.3365 -0.0755 0.060 Uiso 1 1 calc R . . H7C H 0.7852 0.2807 -0.1621 0.060 Uiso 1 1 calc R . . C8 C 0.8518(3) 0.0333(3) -0.2095(2) 0.0586(9) Uani 1 1 d . . . H8A H 0.8437 -0.0444 -0.2018 0.088 Uiso 1 1 calc R . . H8B H 0.9217 0.0424 -0.2402 0.088 Uiso 1 1 calc R . . H8C H 0.7853 0.0486 -0.2414 0.088 Uiso 1 1 calc R . . C9 C 0.7218(2) 0.1092(4) -0.0516(2) 0.0725(12) Uani 1 1 d . . . H9A H 0.7199 0.1614 0.0036 0.109 Uiso 1 1 calc R . . H9B H 0.7166 0.0309 -0.0449 0.109 Uiso 1 1 calc R . . H9C H 0.6570 0.1215 -0.0864 0.109 Uiso 1 1 calc R . . C10 C 0.9014(3) -0.0618(2) 0.03765(19) 0.0454(7) Uani 1 1 d . . . H10A H 0.8353 -0.0893 -0.0001 0.068 Uiso 1 1 calc R . . H10B H 0.8774 -0.0050 0.0862 0.068 Uiso 1 1 calc R . . H10C H 0.9325 -0.1253 0.0567 0.068 Uiso 1 1 calc R . . C11 C 1.1450(2) 0.0273(2) 0.05093(18) 0.0393(7) Uani 1 1 d . . . H11A H 1.1281 0.0784 0.1045 0.059 Uiso 1 1 calc R . . H11B H 1.2081 0.0611 0.0244 0.059 Uiso 1 1 calc R . . H11C H 1.1670 -0.0455 0.0609 0.059 Uiso 1 1 calc R . . C12 C 1.0486(2) -0.1129(2) -0.11294(18) 0.0387(7) Uani 1 1 d . . . H12A H 1.1023 -0.0830 -0.1490 0.058 Uiso 1 1 calc R . . H12B H 0.9778 -0.1420 -0.1449 0.058 Uiso 1 1 calc R . . H12C H 1.0830 -0.1743 -0.0931 0.058 Uiso 1 1 calc R . . C13 C 1.3920(3) 0.3402(3) -0.1517(2) 0.0627(10) Uani 1 1 d . . . H13A H 1.4648 0.3519 -0.1200 0.094 Uiso 1 1 calc R . . H13B H 1.3539 0.4120 -0.1428 0.094 Uiso 1 1 calc R . . H13C H 1.4063 0.3129 -0.2116 0.094 Uiso 1 1 calc R . . C14 C 1.1751(2) 0.1985(3) -0.19269(16) 0.0401(7) Uani 1 1 d . . . H14A H 1.1297 0.2653 -0.1879 0.060 Uiso 1 1 calc R . . H14B H 1.1268 0.1356 -0.1814 0.060 Uiso 1 1 calc R . . H14C H 1.2048 0.1768 -0.2495 0.060 Uiso 1 1 calc R . . C15 C 1.3803(3) 0.1014(3) -0.13350(19) 0.0634(11) Uani 1 1 d . . . H15A H 1.3417 0.0454 -0.1073 0.095 Uiso 1 1 calc R . . H15B H 1.4577 0.1202 -0.1091 0.095 Uiso 1 1 calc R . . H15C H 1.3850 0.0700 -0.1940 0.095 Uiso 1 1 calc R . . C16 C 1.4388(2) 0.4398(2) 0.06611(18) 0.0384(7) Uani 1 1 d . . . H16A H 1.4873 0.4603 0.1171 0.058 Uiso 1 1 calc R . . H16B H 1.3936 0.5042 0.0617 0.058 Uiso 1 1 calc R . . H16C H 1.4871 0.4202 0.0170 0.058 Uiso 1 1 calc R . . C17 C 1.4390(2) 0.2048(2) 0.09016(17) 0.0343(6) Uani 1 1 d . . . H17A H 1.4898 0.1845 0.0426 0.052 Uiso 1 1 calc R . . H17B H 1.3938 0.1372 0.0964 0.052 Uiso 1 1 calc R . . H17C H 1.4848 0.2357 0.1415 0.052 Uiso 1 1 calc R . . C18 C 1.2584(2) 0.3569(2) 0.17040(16) 0.0367(7) Uani 1 1 d . . . H18A H 1.2147 0.2906 0.1806 0.055 Uiso 1 1 calc R . . H18B H 1.2059 0.4154 0.1651 0.055 Uiso 1 1 calc R . . H18C H 1.3123 0.3867 0.2175 0.055 Uiso 1 1 calc R . . C19 C 0.6599(2) 0.5265(2) -0.21023(17) 0.0375(7) Uani 1 1 d . . . H19A H 0.7259 0.5046 -0.1813 0.056 Uiso 1 1 calc R . . H19B H 0.6821 0.5348 -0.2661 0.056 Uiso 1 1 calc R . . H19C H 0.5979 0.4679 -0.2157 0.056 Uiso 1 1 calc R . . C20 C 0.71170(18) 0.72399(19) -0.15402(15) 0.0312(5) Uani 1 1 d . . . H20A H 0.7245 0.7408 -0.2090 0.047 Uiso 1 1 calc R . . H20B H 0.7824 0.6985 -0.1334 0.047 Uiso 1 1 calc R . . H20C H 0.6889 0.7924 -0.1145 0.047 Uiso 1 1 calc R . . C21 C 0.51131(17) 0.66351(19) -0.19534(13) 0.0257(5) Uani 1 1 d . . . H21 H 0.4549 0.5989 -0.1953 0.031 Uiso 1 1 calc R . . C22 C 0.51605(19) 0.6781(2) -0.28594(14) 0.0383(6) Uani 1 1 d . . . H22A H 0.5683 0.7441 -0.2879 0.046 Uiso 1 1 calc R . . H22B H 0.5475 0.6100 -0.3220 0.046 Uiso 1 1 calc R . . C23 C 0.3988(2) 0.6957(3) -0.32000(15) 0.0488(7) Uani 1 1 d . . . H23A H 0.3483 0.6270 -0.3231 0.059 Uiso 1 1 calc R . . H23B H 0.4059 0.7081 -0.3774 0.059 Uiso 1 1 calc R . . C24 C 0.3458(2) 0.7972(3) -0.26410(16) 0.0494(7) Uani 1 1 d . . . H24A H 0.2672 0.8041 -0.2848 0.059 Uiso 1 1 calc R . . H24B H 0.3915 0.8673 -0.2661 0.059 Uiso 1 1 calc R . . C25 C 0.34209(18) 0.7833(2) -0.17372(14) 0.0363(6) Uani 1 1 d . . . H25A H 0.2922 0.7158 -0.1714 0.044 Uiso 1 1 calc R . . H25B H 0.3088 0.8504 -0.1378 0.044 Uiso 1 1 calc R . . C26 C 0.46306(17) 0.76954(18) -0.13970(13) 0.0237(4) Uani 1 1 d . . . H26 H 0.5123 0.8360 -0.1472 0.028 Uiso 1 1 calc R . . C27 C 0.46699(19) 0.88732(18) 0.00189(14) 0.0298(5) Uani 1 1 d . . . H27A H 0.3978 0.9229 -0.0112 0.045 Uiso 1 1 calc R . . H27B H 0.5347 0.9308 -0.0105 0.045 Uiso 1 1 calc R . . H27C H 0.4686 0.8860 0.0615 0.045 Uiso 1 1 calc R . . C28 C 0.3719(2) 0.7042(2) -0.02312(16) 0.0324(6) Uani 1 1 d . . . H28A H 0.2997 0.7393 -0.0299 0.049 Uiso 1 1 calc R . . H28B H 0.3835 0.7022 0.0359 0.049 Uiso 1 1 calc R . . H28C H 0.3689 0.6268 -0.0579 0.049 Uiso 1 1 calc R . . C29 C 0.6665(2) 0.7972(2) 0.16415(15) 0.0313(6) Uani 1 1 d . . . H29A H 0.5867 0.7969 0.1453 0.047 Uiso 1 1 calc R . . H29B H 0.6827 0.7221 0.1727 0.047 Uiso 1 1 calc R . . H29C H 0.7173 0.8159 0.1216 0.047 Uiso 1 1 calc R . . C30 C 0.8450(2) 0.8895(3) 0.2963(2) 0.0668(11) Uani 1 1 d . . . H30A H 0.8631 0.8097 0.2783 0.100 Uiso 1 1 calc R . . H30B H 0.8554 0.9145 0.3573 0.100 Uiso 1 1 calc R . . H30C H 0.8961 0.9358 0.2691 0.100 Uiso 1 1 calc R . . C31 C 0.6817(3) 1.0460(2) 0.2387(2) 0.0526(9) Uani 1 1 d . . . H31A H 0.6955 1.1067 0.2892 0.079 Uiso 1 1 calc R . . H31B H 0.6052 1.0514 0.2153 0.079 Uiso 1 1 calc R . . H31C H 0.7393 1.0537 0.1971 0.079 Uiso 1 1 calc R . . C32 C 0.6802(3) 0.6663(3) 0.3528(2) 0.0812(13) Uani 1 1 d . . . H32A H 0.7421 0.7061 0.3906 0.122 Uiso 1 1 calc R . . H32B H 0.7079 0.6464 0.2953 0.122 Uiso 1 1 calc R . . H32C H 0.6550 0.5971 0.3701 0.122 Uiso 1 1 calc R . . C33 C 0.4449(3) 0.6769(2) 0.2817(2) 0.0610(9) Uani 1 1 d . . . H33A H 0.4698 0.6714 0.2241 0.092 Uiso 1 1 calc R . . H33B H 0.3726 0.7149 0.2898 0.092 Uiso 1 1 calc R . . H33C H 0.4339 0.6006 0.2919 0.092 Uiso 1 1 calc R . . C34 C 0.4955(2) 0.7704(2) 0.46362(16) 0.0356(6) Uani 1 1 d . . . H34A H 0.4266 0.8141 0.4686 0.053 Uiso 1 1 calc R . . H34B H 0.5522 0.8083 0.5068 0.053 Uiso 1 1 calc R . . H34C H 0.4757 0.6940 0.4712 0.053 Uiso 1 1 calc R . . C35 C 0.8849(3) 1.1761(4) 0.4802(3) 0.0794(13) Uani 1 1 d . . . H35A H 0.9022 1.2575 0.4867 0.119 Uiso 1 1 calc R . . H35B H 0.8848 1.1381 0.4206 0.119 Uiso 1 1 calc R . . H35C H 0.9432 1.1448 0.5106 0.119 Uiso 1 1 calc R . . C36 C 0.7404(3) 1.0061(2) 0.5429(2) 0.0445(8) Uani 1 1 d . . . H36A H 0.7383 0.9505 0.4890 0.067 Uiso 1 1 calc R . . H36B H 0.6730 0.9926 0.5749 0.067 Uiso 1 1 calc R . . H36C H 0.8099 0.9983 0.5747 0.067 Uiso 1 1 calc R . . C37 C 0.7425(3) 1.2509(3) 0.6303(2) 0.0704(12) Uani 1 1 d . . . H37A H 0.6687 1.2433 0.6566 0.106 Uiso 1 1 calc R . . H37B H 0.7562 1.3292 0.6249 0.106 Uiso 1 1 calc R . . H37C H 0.8037 1.2314 0.6651 0.106 Uiso 1 1 calc R . . C38 C 0.7240(3) 1.3632(3) 0.3976(2) 0.0704(11) Uani 1 1 d . . . H38A H 0.7591 1.3073 0.3536 0.106 Uiso 1 1 calc R . . H38B H 0.7803 1.3931 0.4430 0.106 Uiso 1 1 calc R . . H38C H 0.6983 1.4254 0.3741 0.106 Uiso 1 1 calc R . . C39 C 0.4778(3) 1.2762(2) 0.36067(19) 0.0458(8) Uani 1 1 d . . . H39A H 0.4089 1.2445 0.3822 0.069 Uiso 1 1 calc R . . H39B H 0.4995 1.2248 0.3085 0.069 Uiso 1 1 calc R . . H39C H 0.4623 1.3501 0.3496 0.069 Uiso 1 1 calc R . . C40 C 0.5509(3) 1.4023(3) 0.5329(2) 0.0557(9) Uani 1 1 d . . . H40A H 0.6139 1.4219 0.5745 0.084 Uiso 1 1 calc R . . H40B H 0.4846 1.3714 0.5580 0.084 Uiso 1 1 calc R . . H40C H 0.5301 1.4703 0.5147 0.084 Uiso 1 1 calc R . . C41 C 0.4269(3) 1.0696(3) 0.60359(17) 0.0479(8) Uani 1 1 d . . . H41A H 0.4902 1.1209 0.5943 0.072 Uiso 1 1 calc R . . H41B H 0.4541 0.9932 0.5978 0.072 Uiso 1 1 calc R . . H41C H 0.3979 1.0966 0.6602 0.072 Uiso 1 1 calc R . . C42 C 0.2515(3) 1.2113(2) 0.54940(19) 0.0470(8) Uani 1 1 d . . . H42A H 0.1855 1.2121 0.5121 0.071 Uiso 1 1 calc R . . H42B H 0.3107 1.2672 0.5409 0.071 Uiso 1 1 calc R . . H42C H 0.2275 1.2302 0.6078 0.071 Uiso 1 1 calc R . . C43 C 0.1933(3) 0.9696(3) 0.5519(2) 0.0568(9) Uani 1 1 d . . . H43A H 0.2162 0.8911 0.5362 0.085 Uiso 1 1 calc R . . H43B H 0.1228 0.9769 0.5211 0.085 Uiso 1 1 calc R . . H43C H 0.1801 0.9905 0.6123 0.085 Uiso 1 1 calc R . . C44 C 0.1665(2) 1.1048(3) 0.3302(2) 0.0489(8) Uani 1 1 d . . . H44A H 0.2110 1.1742 0.3271 0.073 Uiso 1 1 calc R . . H44B H 0.1176 1.1203 0.3793 0.073 Uiso 1 1 calc R . . H44C H 0.1186 1.0789 0.2792 0.073 Uiso 1 1 calc R . . C45 C 0.1681(3) 0.8632(3) 0.3403(3) 0.0501(9) Uani 1 1 d . . . C46 C 0.3461(2) 0.9611(3) 0.24011(16) 0.0369(7) Uani 1 1 d . . . H46A H 0.3987 0.9009 0.2411 0.055 Uiso 1 1 calc R . . H46B H 0.3899 1.0296 0.2342 0.055 Uiso 1 1 calc R . . H46C H 0.2919 0.9363 0.1926 0.055 Uiso 1 1 calc R . . C47 C 0.79231(18) 0.6781(2) 0.56900(17) 0.0465(7) Uani 1 1 d . . . H47A H 0.7709 0.6948 0.6280 0.070 Uiso 1 1 calc R . . H47B H 0.7597 0.6030 0.5406 0.070 Uiso 1 1 calc R . . H47C H 0.7627 0.7353 0.5419 0.070 Uiso 1 1 calc R . . C48 C 0.9650(3) 0.7930(2) 0.6051(2) 0.0465(8) Uani 1 1 d . . . H48A H 0.9406 0.8118 0.6635 0.070 Uiso 1 1 calc R . . H48B H 0.9372 0.8487 0.5758 0.070 Uiso 1 1 calc R . . H48C H 1.0488 0.7943 0.6039 0.070 Uiso 1 1 calc R . . C49 C 0.96567(17) 0.58875(18) 0.59739(13) 0.0253(5) Uani 1 1 d . . . H49 H 0.9218 0.5170 0.5695 0.030 Uiso 1 1 calc R . . C50 C 0.95164(19) 0.6024(2) 0.69208(14) 0.0387(6) Uani 1 1 d . . . H50A H 0.9947 0.6725 0.7220 0.046 Uiso 1 1 calc R . . H50B H 0.8698 0.6111 0.7053 0.046 Uiso 1 1 calc R . . C51 C 0.9931(2) 0.5036(3) 0.72372(17) 0.0504(7) Uani 1 1 d . . . H51A H 0.9475 0.4336 0.6967 0.060 Uiso 1 1 calc R . . H51B H 0.9832 0.5172 0.7851 0.060 Uiso 1 1 calc R . . C52 C 1.1188(2) 0.4892(2) 0.70356(16) 0.0433(6) Uani 1 1 d . . . H52A H 1.1650 0.5572 0.7336 0.052 Uiso 1 1 calc R . . H52B H 1.1457 0.4228 0.7225 0.052 Uiso 1 1 calc R . . C53 C 1.1344(2) 0.47229(19) 0.60957(14) 0.0333(5) Uani 1 1 d . . . H53A H 1.0922 0.4013 0.5804 0.040 Uiso 1 1 calc R . . H53B H 1.2166 0.4639 0.5973 0.040 Uiso 1 1 calc R . . C54 C 1.09181(17) 0.57146(18) 0.57481(13) 0.0223(4) Uani 1 1 d . . . H54 H 1.1367 0.6414 0.6050 0.027 Uiso 1 1 calc R . . C55 C 1.2313(2) 0.5855(2) 0.46848(16) 0.0416(7) Uani 1 1 d . . . H55A H 1.2397 0.5861 0.4091 0.062 Uiso 1 1 calc R . . H55B H 1.2788 0.5277 0.4825 0.062 Uiso 1 1 calc R . . H55C H 1.2558 0.6600 0.5032 0.062 Uiso 1 1 calc R . . C56 C 1.0748(2) 0.4479(2) 0.43223(15) 0.0407(6) Uani 1 1 d . . . H56A H 1.1212 0.3900 0.4471 0.061 Uiso 1 1 calc R . . H56B H 1.0849 0.4481 0.3729 0.061 Uiso 1 1 calc R . . H56C H 0.9940 0.4312 0.4419 0.061 Uiso 1 1 calc R . . H45A H 0.209(2) 0.806(2) 0.3549(17) 0.052(9) Uiso 1 1 d . . . H45B H 0.135(2) 0.829(2) 0.2887(17) 0.049(8) Uiso 1 1 d . . . H45C H 0.109(3) 0.890(2) 0.3739(19) 0.066(9) 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 K1 0.0283(3) 0.0296(3) 0.0264(3) 0.0039(2) 0.0014(2) 0.0032(2) K2 0.0354(3) 0.0376(3) 0.0290(3) 0.0138(3) 0.0011(2) 0.0051(3) Mg1 0.0165(4) 0.0181(4) 0.0174(4) 0.0015(3) 0.0014(3) 0.0000(3) Mg2 0.0185(4) 0.0175(4) 0.0183(4) 0.0013(3) 0.0017(3) 0.0016(3) Si1 0.0215(4) 0.0310(4) 0.0232(4) -0.0005(3) 0.0055(3) 0.0031(3) Si2 0.0256(3) 0.0186(3) 0.0235(3) 0.0000(3) -0.0018(3) 0.0038(3) Si3 0.0227(3) 0.0301(4) 0.0362(4) -0.0005(3) -0.0064(3) -0.0034(3) Si4 0.0258(4) 0.0186(3) 0.0279(4) 0.0023(3) 0.0071(3) -0.0016(3) Si5 0.0237(4) 0.0216(3) 0.0217(4) 0.0046(3) 0.0069(3) 0.0027(3) Si6 0.0182(3) 0.0208(3) 0.0242(4) 0.0051(3) -0.0017(3) 0.0005(3) Si7 0.0204(4) 0.0336(4) 0.0242(4) -0.0029(3) 0.0054(3) 0.0032(3) Si8 0.0445(4) 0.0214(4) 0.0278(4) 0.0039(3) 0.0076(3) 0.0122(3) Si9 0.0312(4) 0.0309(4) 0.0402(4) 0.0015(4) -0.0133(3) -0.0036(3) Si10 0.0375(4) 0.0188(4) 0.0335(4) 0.0014(3) 0.0005(3) -0.0021(3) Si11 0.0308(4) 0.0275(4) 0.0278(4) 0.0069(3) 0.0125(3) 0.0077(3) Si12 0.0187(4) 0.0349(4) 0.0306(4) 0.0043(3) -0.0011(3) 0.0027(3) N1 0.0185(10) 0.0224(11) 0.0197(10) 0.0000(9) -0.0005(8) 0.0049(9) N2 0.0191(10) 0.0207(10) 0.0226(10) 0.0008(9) 0.0036(8) -0.0029(8) N3 0.0169(10) 0.0178(10) 0.0207(10) 0.0045(9) 0.0027(8) 0.0004(8) N4 0.0243(9) 0.0243(10) 0.0273(10) -0.0025(8) 0.0063(8) 0.0011(8) N5 0.0230(9) 0.0213(9) 0.0192(9) 0.0035(8) 0.0059(7) 0.0030(7) N6 0.0203(10) 0.0216(11) 0.0180(10) -0.0002(9) 0.0025(8) 0.0025(9) N7 0.0259(11) 0.0214(11) 0.0237(11) -0.0002(9) -0.0014(8) -0.0023(9) N8 0.0199(10) 0.0226(11) 0.0225(11) 0.0054(9) 0.0024(8) 0.0048(9) N9 0.0257(9) 0.0288(10) 0.0289(10) 0.0069(8) 0.0045(8) 0.0032(8) N10 0.0246(9) 0.0244(10) 0.0235(10) 0.0047(8) 0.0040(7) 0.0035(8) C1 0.0334(14) 0.0351(14) 0.0205(13) 0.0034(11) 0.0057(10) 0.0078(12) C2 0.0249(16) 0.090(3) 0.0417(19) -0.0016(19) 0.0032(13) 0.0020(17) C3 0.0527(19) 0.0374(16) 0.0391(17) 0.0054(14) 0.0264(14) 0.0022(14) C4 0.0509(16) 0.0296(14) 0.0372(16) -0.0041(12) 0.0013(12) -0.0099(12) C5 0.0365(13) 0.0313(14) 0.0528(17) 0.0045(13) -0.0012(12) 0.0145(11) C6 0.0408(14) 0.0231(12) 0.0255(13) 0.0106(10) 0.0008(10) 0.0041(11) C7 0.0376(15) 0.0334(15) 0.0428(17) -0.0032(13) -0.0239(12) 0.0043(12) C8 0.072(2) 0.0385(17) 0.055(2) -0.0088(15) -0.0316(17) 0.0013(16) C9 0.0197(15) 0.107(3) 0.096(3) 0.038(3) -0.0056(16) -0.0104(17) C10 0.0514(17) 0.0260(14) 0.0584(19) 0.0093(13) 0.0279(14) -0.0053(12) C11 0.0518(17) 0.0292(15) 0.0393(17) 0.0133(13) -0.0104(13) 0.0012(13) C12 0.0393(16) 0.0355(15) 0.0373(16) -0.0015(13) 0.0042(12) 0.0090(13) C13 0.080(2) 0.054(2) 0.0447(19) -0.0033(17) 0.0339(17) -0.0297(18) C14 0.0406(15) 0.0578(18) 0.0217(13) 0.0089(13) 0.0042(11) 0.0003(13) C15 0.085(2) 0.074(2) 0.0328(17) 0.0049(16) 0.0137(16) 0.054(2) C16 0.0378(17) 0.0372(16) 0.0403(18) 0.0118(14) -0.0104(13) -0.0073(13) C17 0.0322(15) 0.0319(14) 0.0375(15) 0.0045(12) -0.0081(12) 0.0062(12) C18 0.0317(15) 0.0507(17) 0.0231(14) -0.0013(13) 0.0010(11) 0.0040(13) C19 0.0413(14) 0.0272(13) 0.0418(16) 0.0027(12) 0.0166(12) 0.0013(11) C20 0.0243(11) 0.0322(13) 0.0335(13) 0.0001(10) 0.0037(9) -0.0003(9) C21 0.0222(10) 0.0284(12) 0.0227(11) -0.0002(10) 0.0035(8) -0.0065(9) C22 0.0329(12) 0.0523(16) 0.0247(13) -0.0002(12) 0.0044(9) -0.0059(11) C23 0.0445(14) 0.079(2) 0.0204(13) 0.0080(14) -0.0075(10) -0.0065(14) C24 0.0404(14) 0.074(2) 0.0361(16) 0.0168(15) -0.0119(11) 0.0058(14) C25 0.0279(11) 0.0487(15) 0.0302(13) 0.0044(12) -0.0013(9) 0.0058(11) C26 0.0238(10) 0.0265(11) 0.0213(11) 0.0069(9) 0.0025(8) -0.0015(9) C27 0.0382(12) 0.0242(12) 0.0253(12) 0.0009(10) 0.0032(9) 0.0063(10) C28 0.0290(12) 0.0330(13) 0.0372(14) 0.0116(12) 0.0099(10) 0.0030(10) C29 0.0379(15) 0.0325(14) 0.0224(13) 0.0020(11) 0.0060(11) 0.0116(12) C30 0.0236(17) 0.115(3) 0.047(2) -0.014(2) 0.0079(14) 0.0086(19) C31 0.069(2) 0.0328(16) 0.053(2) 0.0044(15) 0.0364(17) -0.0096(15) C32 0.120(3) 0.081(3) 0.066(2) 0.047(2) 0.054(2) 0.076(2) C33 0.096(3) 0.0279(15) 0.052(2) -0.0028(14) 0.0090(18) -0.0215(15) C34 0.0425(15) 0.0279(14) 0.0374(15) 0.0092(12) 0.0064(12) 0.0016(11) C35 0.0314(18) 0.102(3) 0.113(3) 0.046(3) -0.0052(19) -0.0079(19) C36 0.0514(18) 0.0343(15) 0.0450(18) 0.0022(14) -0.0184(14) 0.0130(14) C37 0.097(3) 0.0443(19) 0.057(2) -0.0152(17) -0.042(2) 0.0159(19) C38 0.076(2) 0.0395(18) 0.103(3) 0.031(2) 0.023(2) -0.0040(17) C39 0.067(2) 0.0288(15) 0.0449(19) 0.0149(14) -0.0111(15) 0.0087(14) C40 0.072(2) 0.0351(17) 0.052(2) -0.0101(15) -0.0058(17) 0.0225(16) C41 0.0603(19) 0.0617(19) 0.0219(14) 0.0057(14) 0.0092(13) 0.0225(16) C42 0.0621(19) 0.0377(16) 0.0421(18) 0.0066(14) 0.0159(14) 0.0193(14) C43 0.060(2) 0.055(2) 0.054(2) 0.0109(17) 0.0290(16) -0.0059(17) C44 0.0326(16) 0.064(2) 0.0500(19) 0.0106(17) -0.0096(13) 0.0153(15) C45 0.0309(18) 0.048(2) 0.062(2) -0.0029(19) -0.0016(16) -0.0126(16) C46 0.0336(15) 0.0500(17) 0.0260(15) 0.0056(13) -0.0105(11) 0.0073(13) C47 0.0251(12) 0.0689(19) 0.0496(17) 0.0203(15) 0.0006(11) 0.0095(12) C48 0.0520(17) 0.0305(15) 0.0556(19) 0.0044(14) 0.0073(14) 0.0125(13) C49 0.0229(10) 0.0274(12) 0.0252(12) 0.0065(10) 0.0005(8) -0.0038(9) C50 0.0282(12) 0.0630(17) 0.0287(13) 0.0176(13) 0.0081(9) 0.0042(11) C51 0.0464(15) 0.075(2) 0.0382(16) 0.0339(15) -0.0022(12) -0.0086(14) C52 0.0470(15) 0.0504(16) 0.0396(16) 0.0242(13) -0.0029(12) 0.0065(13) C53 0.0378(12) 0.0297(12) 0.0352(14) 0.0123(11) -0.0030(10) 0.0063(10) C54 0.0236(10) 0.0199(11) 0.0230(11) 0.0041(9) -0.0028(8) 0.0013(9) C55 0.0301(13) 0.0617(18) 0.0354(15) 0.0144(14) 0.0070(11) 0.0107(12) C56 0.0579(16) 0.0344(14) 0.0274(13) 0.0017(11) -0.0038(12) 0.0057(13) _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 K1 N4 2.7273(19) . ? K1 N5 2.8486(17) . ? K1 C16 3.257(3) 1_455 ? K2 N9 2.7666(18) . ? K2 N10 2.7708(18) . ? K2 C45 3.202(3) 1_655 ? Mg1 N2 2.024(2) . ? Mg1 N1 2.0276(19) . ? Mg1 N3 2.036(2) . ? Mg1 Si5 3.1896(10) . ? Mg1 Si4 3.2023(10) . ? Mg1 Si1 3.2053(10) . ? Mg1 Si2 3.2123(10) . ? Mg1 Si3 3.2172(10) . ? Mg1 Si6 3.2194(9) . ? Mg2 N8 2.008(2) . ? Mg2 N7 2.026(2) . ? Mg2 N6 2.0322(19) . ? Mg2 Si11 3.1692(10) . ? Mg2 Si10 3.1967(11) . ? Mg2 Si7 3.2019(10) . ? Mg2 Si12 3.2096(10) . ? Mg2 Si9 3.2101(10) . ? Mg2 Si8 3.2164(10) . ? Si1 N1 1.698(2) . ? Si1 C3 1.860(3) . ? Si1 C2 1.887(3) . ? Si1 C1 1.891(3) . ? Si2 N1 1.703(2) . ? Si2 C6 1.864(3) . ? Si2 C4 1.881(3) . ? Si2 C5 1.891(2) . ? Si3 N2 1.700(2) . ? Si3 C7 1.870(3) . ? Si3 C8 1.881(3) . ? Si3 C9 1.894(3) . ? Si4 N2 1.705(2) . ? Si4 C11 1.874(3) . ? Si4 C10 1.887(3) . ? Si4 C12 1.891(3) . ? Si5 N3 1.699(2) . ? Si5 C15 1.869(3) . ? Si5 C14 1.873(3) . ? Si5 C13 1.880(3) . ? Si6 N3 1.7010(19) . ? Si6 C18 1.878(3) . ? Si6 C16 1.883(3) . ? Si6 C17 1.885(2) . ? Si7 N6 1.694(2) . ? Si7 C31 1.859(3) . ? Si7 C29 1.886(3) . ? Si7 C30 1.892(3) . ? Si8 N6 1.692(2) . ? Si8 C34 1.875(3) . ? Si8 C32 1.876(3) . ? Si8 C33 1.880(3) . ? Si9 N7 1.704(2) . ? Si9 C37 1.870(3) . ? Si9 C35 1.876(4) . ? Si9 C36 1.879(3) . ? Si10 N7 1.690(2) . ? Si10 C39 1.869(3) . ? Si10 C40 1.875(3) . ? Si10 C38 1.891(3) . ? Si11 N8 1.705(2) . ? Si11 C41 1.857(3) . ? Si11 C42 1.878(3) . ? Si11 C43 1.880(3) . ? Si12 N8 1.698(2) . ? Si12 C46 1.864(3) . ? Si12 C44 1.873(3) . ? N4 C20 1.464(3) . ? N4 C19 1.468(3) . ? N4 C21 1.478(3) . ? N5 C28 1.467(3) . ? N5 C27 1.472(3) . ? N5 C26 1.478(3) . ? N9 C48 1.465(3) . ? N9 C47 1.472(3) . ? N9 C49 1.474(3) . ? N10 C55 1.463(3) . ? N10 C56 1.466(3) . ? N10 C54 1.478(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C26 1.534(3) . ? C21 C22 1.536(3) . ? C21 H21 1.0000 . ? C22 C23 1.518(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.521(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.529(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.545(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 K2 3.202(3) 1_455 ? C45 H45A 0.93(3) . ? C45 H45B 0.92(3) . ? C45 H45C 0.92(3) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.533(3) . ? C49 C54 1.539(3) . ? C49 H49 1.0000 . ? C50 C51 1.509(3) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.522(3) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.520(3) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.545(3) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54 1.0000 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 K1 N5 62.35(5) . . ? N4 K1 C16 123.23(6) . 1_455 ? N5 K1 C16 103.80(6) . 1_455 ? N9 K2 N10 63.44(5) . . ? N9 K2 C45 134.19(8) . 1_655 ? N10 K2 C45 107.83(8) . 1_655 ? N2 Mg1 N1 118.83(8) . . ? N2 Mg1 N3 122.32(8) . . ? N1 Mg1 N3 118.84(9) . . ? N2 Mg1 Si5 103.13(6) . . ? N1 Mg1 Si5 132.06(7) . . ? N3 Mg1 Si5 28.32(5) . . ? N2 Mg1 Si4 28.02(5) . . ? N1 Mg1 Si4 132.85(7) . . ? N3 Mg1 Si4 103.48(6) . . ? Si5 Mg1 Si4 95.07(3) . . ? N2 Mg1 Si1 99.55(6) . . ? N1 Mg1 Si1 27.75(6) . . ? N3 Mg1 Si1 133.95(6) . . ? Si5 Mg1 Si1 157.16(3) . . ? Si4 Mg1 Si1 106.33(3) . . ? N2 Mg1 Si2 132.66(6) . . ? N1 Mg1 Si2 27.74(6) . . ? N3 Mg1 Si2 99.77(6) . . ? Si5 Mg1 Si2 105.54(3) . . ? Si4 Mg1 Si2 156.75(3) . . ? Si1 Mg1 Si2 55.48(2) . . ? N2 Mg1 Si3 27.45(5) . . ? N1 Mg1 Si3 99.94(6) . . ? N3 Mg1 Si3 135.59(6) . . ? Si5 Mg1 Si3 108.64(3) . . ? Si4 Mg1 Si3 55.47(2) . . ? Si1 Mg1 Si3 90.41(3) . . ? Si2 Mg1 Si3 106.53(3) . . ? N2 Mg1 Si6 134.04(6) . . ? N1 Mg1 Si6 101.83(6) . . ? N3 Mg1 Si6 27.60(5) . . ? Si5 Mg1 Si6 55.91(2) . . ? Si4 Mg1 Si6 107.35(3) . . ? Si1 Mg1 Si6 108.61(3) . . ? Si2 Mg1 Si6 93.29(3) . . ? Si3 Mg1 Si6 158.21(3) . . ? N8 Mg2 N7 121.38(9) . . ? N8 Mg2 N6 118.69(9) . . ? N7 Mg2 N6 119.91(9) . . ? N8 Mg2 Si11 28.65(6) . . ? N7 Mg2 Si11 101.12(7) . . ? N6 Mg2 Si11 133.40(7) . . ? N8 Mg2 Si10 103.81(6) . . ? N7 Mg2 Si10 27.72(5) . . ? N6 Mg2 Si10 132.31(7) . . ? Si11 Mg2 Si10 94.29(3) . . ? N8 Mg2 Si7 134.62(7) . . ? N7 Mg2 Si7 99.89(6) . . ? N6 Mg2 Si7 27.81(6) . . ? Si11 Mg2 Si7 158.87(3) . . ? Si10 Mg2 Si7 105.42(3) . . ? N8 Mg2 Si12 27.35(6) . . ? N7 Mg2 Si12 133.67(6) . . ? N6 Mg2 Si12 101.42(6) . . ? Si11 Mg2 Si12 55.94(2) . . ? Si10 Mg2 Si12 107.82(3) . . ? Si7 Mg2 Si12 109.37(3) . . ? N8 Mg2 Si9 133.64(7) . . ? N7 Mg2 Si9 27.80(5) . . ? N6 Mg2 Si9 101.68(6) . . ? Si11 Mg2 Si9 106.01(3) . . ? Si10 Mg2 Si9 55.52(2) . . ? Si7 Mg2 Si9 91.67(3) . . ? Si12 Mg2 Si9 156.89(3) . . ? N8 Mg2 Si8 98.27(6) . . ? N7 Mg2 Si8 135.84(6) . . ? N6 Mg2 Si8 27.34(6) . . ? Si11 Mg2 Si8 106.71(3) . . ? Si10 Mg2 Si8 157.71(3) . . ? Si7 Mg2 Si8 55.14(2) . . ? Si12 Mg2 Si8 90.48(3) . . ? Si9 Mg2 Si8 109.92(3) . . ? N1 Si1 C3 111.76(11) . . ? N1 Si1 C2 114.76(12) . . ? C3 Si1 C2 107.83(15) . . ? N1 Si1 C1 112.90(11) . . ? C3 Si1 C1 105.87(12) . . ? C2 Si1 C1 102.97(13) . . ? N1 Si1 Mg1 33.79(6) . . ? C3 Si1 Mg1 79.01(9) . . ? C2 Si1 Mg1 120.34(10) . . ? C1 Si1 Mg1 132.93(9) . . ? N1 Si2 C6 110.95(10) . . ? N1 Si2 C4 115.66(11) . . ? C6 Si2 C4 106.15(12) . . ? N1 Si2 C5 112.62(11) . . ? C6 Si2 C5 105.98(12) . . ? C4 Si2 C5 104.78(12) . . ? N1 Si2 Mg1 33.65(6) . . ? C6 Si2 Mg1 77.53(8) . . ? C4 Si2 Mg1 124.24(9) . . ? C5 Si2 Mg1 128.21(9) . . ? N2 Si3 C7 111.58(11) . . ? N2 Si3 C8 114.99(12) . . ? C7 Si3 C8 104.73(14) . . ? N2 Si3 C9 113.05(13) . . ? C7 Si3 C9 106.58(16) . . ? C8 Si3 C9 105.17(18) . . ? N2 Si3 Mg1 33.30(7) . . ? C7 Si3 Mg1 78.50(8) . . ? C8 Si3 Mg1 130.17(12) . . ? C9 Si3 Mg1 121.79(12) . . ? N2 Si4 C11 111.25(11) . . ? N2 Si4 C10 114.38(11) . . ? C11 Si4 C10 105.13(14) . . ? N2 Si4 C12 114.74(11) . . ? C11 Si4 C12 105.86(13) . . ? C10 Si4 C12 104.63(13) . . ? N2 Si4 Mg1 33.90(7) . . ? C11 Si4 Mg1 77.36(9) . . ? C10 Si4 Mg1 127.04(9) . . ? C12 Si4 Mg1 125.99(10) . . ? N3 Si5 C15 114.08(12) . . ? N3 Si5 C14 111.65(11) . . ? C15 Si5 C14 105.17(15) . . ? N3 Si5 C13 115.00(12) . . ? C15 Si5 C13 105.16(17) . . ? C14 Si5 C13 104.86(15) . . ? N3 Si5 Mg1 34.64(6) . . ? C15 Si5 Mg1 123.47(12) . . ? C14 Si5 Mg1 77.10(9) . . ? C13 Si5 Mg1 129.36(11) . . ? N3 Si6 C18 112.21(11) . . ? N3 Si6 C16 112.34(11) . . ? C18 Si6 C16 106.29(13) . . ? N3 Si6 C17 116.00(11) . . ? C18 Si6 C17 105.22(13) . . ? C16 Si6 C17 103.93(13) . . ? N3 Si6 Mg1 33.68(6) . . ? C18 Si6 Mg1 78.60(9) . . ? C16 Si6 Mg1 126.74(9) . . ? C17 Si6 Mg1 126.41(9) . . ? N6 Si7 C31 111.93(11) . . ? N6 Si7 C29 112.82(11) . . ? C31 Si7 C29 105.60(13) . . ? N6 Si7 C30 113.33(13) . . ? C31 Si7 C30 108.61(17) . . ? C29 Si7 C30 103.95(13) . . ? N6 Si7 Mg2 34.02(7) . . ? C31 Si7 Mg2 79.24(9) . . ? C29 Si7 Mg2 133.82(9) . . ? C30 Si7 Mg2 118.14(10) . . ? N6 Si8 C34 112.35(11) . . ? N6 Si8 C32 112.50(14) . . ? C34 Si8 C32 105.17(13) . . ? N6 Si8 C33 115.25(12) . . ? C34 Si8 C33 104.92(14) . . ? C32 Si8 C33 105.80(17) . . ? N6 Si8 Mg2 33.48(7) . . ? C34 Si8 Mg2 81.03(8) . . ? C32 Si8 Mg2 135.42(14) . . ? C33 Si8 Mg2 115.24(10) . . ? N7 Si9 C37 113.66(13) . . ? N7 Si9 C35 114.85(15) . . ? C37 Si9 C35 105.3(2) . . ? N7 Si9 C36 111.70(12) . . ? C37 Si9 C36 105.70(15) . . ? C35 Si9 C36 104.74(17) . . ? N7 Si9 Mg2 33.69(7) . . ? C37 Si9 Mg2 129.37(13) . . ? C35 Si9 Mg2 122.74(14) . . ? C36 Si9 Mg2 78.22(9) . . ? N7 Si10 C39 111.49(12) . . ? N7 Si10 C40 114.36(13) . . ? C39 Si10 C40 105.44(14) . . ? N7 Si10 C38 112.50(13) . . ? C39 Si10 C38 107.16(16) . . ? C40 Si10 C38 105.32(17) . . ? N7 Si10 Mg2 33.89(7) . . ? C39 Si10 Mg2 77.72(9) . . ? C40 Si10 Mg2 123.48(12) . . ? C38 Si10 Mg2 128.12(11) . . ? N8 Si11 C41 111.88(11) . . ? N8 Si11 C42 113.49(12) . . ? C41 Si11 C42 106.48(14) . . ? N8 Si11 C43 113.86(13) . . ? C41 Si11 C43 105.13(15) . . ? C42 Si11 C43 105.30(15) . . ? N8 Si11 Mg2 34.39(7) . . ? C41 Si11 Mg2 78.65(9) . . ? C42 Si11 Mg2 117.44(10) . . ? C43 Si11 Mg2 134.25(11) . . ? N8 Si12 C46 111.62(11) . . ? N8 Si12 C44 115.02(12) . . ? C46 Si12 C44 105.93(13) . . ? N8 Si12 Mg2 32.90(7) . . ? C46 Si12 Mg2 78.72(8) . . ? C44 Si12 Mg2 126.88(11) . . ? Si1 N1 Si2 122.90(11) . . ? Si1 N1 Mg1 118.47(11) . . ? Si2 N1 Mg1 118.61(11) . . ? Si3 N2 Si4 122.66(12) . . ? Si3 N2 Mg1 119.25(10) . . ? Si4 N2 Mg1 118.07(10) . . ? Si5 N3 Si6 124.17(11) . . ? Si5 N3 Mg1 117.03(10) . . ? Si6 N3 Mg1 118.72(10) . . ? C20 N4 C19 110.40(17) . . ? C20 N4 C21 113.60(17) . . ? C19 N4 C21 111.90(18) . . ? C20 N4 K1 99.50(13) . . ? C19 N4 K1 106.38(14) . . ? C21 N4 K1 114.23(12) . . ? C28 N5 C27 108.37(17) . . ? C28 N5 C26 113.62(18) . . ? C27 N5 C26 110.85(16) . . ? C28 N5 K1 86.57(12) . . ? C27 N5 K1 118.43(13) . . ? C26 N5 K1 116.47(12) . . ? Si8 N6 Si7 122.63(11) . . ? Si8 N6 Mg2 119.17(11) . . ? Si7 N6 Mg2 118.17(11) . . ? Si10 N7 Si9 123.09(12) . . ? Si10 N7 Mg2 118.39(10) . . ? Si9 N7 Mg2 118.51(11) . . ? Si12 N8 Si11 123.11(12) . . ? Si12 N8 Mg2 119.75(11) . . ? Si11 N8 Mg2 116.97(11) . . ? C48 N9 C47 108.74(19) . . ? C48 N9 C49 113.23(19) . . ? C47 N9 C49 111.52(18) . . ? C48 N9 K2 93.81(15) . . ? C47 N9 K2 111.53(13) . . ? C49 N9 K2 116.66(12) . . ? C55 N10 C56 109.43(19) . . ? C55 N10 C54 111.44(17) . . ? C56 N10 C54 114.05(18) . . ? C55 N10 K2 104.88(14) . . ? C56 N10 K2 100.19(13) . . ? C54 N10 K2 115.95(12) . . ? Si1 C1 H1A 109.5 . . ? Si1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Si1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Si1 C2 H2A 109.5 . . ? Si1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Si1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si2 C4 H4A 109.5 . . ? Si2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Si2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si3 C7 H7A 109.5 . . ? Si3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Si3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si3 C8 H8A 109.5 . . ? Si3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si3 C9 H9A 109.5 . . ? Si3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si4 C10 H10A 109.5 . . ? Si4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si4 C11 H11A 109.5 . . ? Si4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si4 C12 H12A 109.5 . . ? Si4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si5 C13 H13A 109.5 . . ? Si5 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si5 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si5 C14 H14A 109.5 . . ? Si5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si5 C15 H15A 109.5 . . ? Si5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si6 C16 H16A 109.5 . . ? Si6 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si6 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si6 C17 H17A 109.5 . . ? Si6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si6 C18 H18A 109.5 . . ? Si6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 H19A 109.5 . . ? N4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N4 C20 H20A 109.5 . . ? N4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C26 112.35(17) . . ? N4 C21 C22 114.39(16) . . ? C26 C21 C22 108.97(18) . . ? N4 C21 H21 106.9 . . ? C26 C21 H21 106.9 . . ? C22 C21 H21 106.9 . . ? C23 C22 C21 111.95(18) . . ? C23 C22 H22A 109.2 . . ? C21 C22 H22A 109.2 . . ? C23 C22 H22B 109.2 . . ? C21 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? C22 C23 C24 110.7(2) . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C23 C24 C25 110.2(2) . . ? C23 C24 H24A 109.6 . . ? C25 C24 H24A 109.6 . . ? C23 C24 H24B 109.6 . . ? C25 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? C24 C25 C26 111.24(18) . . ? C24 C25 H25A 109.4 . . ? C26 C25 H25A 109.4 . . ? C24 C25 H25B 109.4 . . ? C26 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? N5 C26 C21 113.67(17) . . ? N5 C26 C25 113.60(17) . . ? C21 C26 C25 108.19(17) . . ? N5 C26 H26 107.0 . . ? C21 C26 H26 107.0 . . ? C25 C26 H26 107.0 . . ? N5 C27 H27A 109.5 . . ? N5 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N5 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N5 C28 H28A 109.5 . . ? N5 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N5 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si7 C29 H29A 109.5 . . ? Si7 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? Si7 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? Si7 C30 H30A 109.5 . . ? Si7 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? Si7 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Si7 C31 H31A 109.5 . . ? Si7 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Si7 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? Si8 C32 H32A 109.5 . . ? Si8 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? Si8 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? Si8 C33 H33A 109.5 . . ? Si8 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si8 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Si8 C34 H34A 109.5 . . ? Si8 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si8 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? Si9 C35 H35A 109.5 . . ? Si9 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? Si9 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si9 C36 H36A 109.5 . . ? Si9 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si9 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Si9 C37 H37A 109.5 . . ? Si9 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? Si9 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? Si10 C38 H38A 109.5 . . ? Si10 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? Si10 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si10 C39 H39A 109.5 . . ? Si10 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si10 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si10 C40 H40A 109.5 . . ? Si10 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si10 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si11 C41 H41A 109.5 . . ? Si11 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si11 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si11 C42 H42A 109.5 . . ? Si11 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si11 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si11 C43 H43A 109.5 . . ? Si11 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si11 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si12 C44 H44A 109.5 . . ? Si12 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si12 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? K2 C45 H45A 72.2(17) 1_455 . ? K2 C45 H45B 83.2(16) 1_455 . ? H45A C45 H45B 104(2) . . ? K2 C45 H45C 58.0(18) 1_455 . ? H45A C45 H45C 117(3) . . ? H45B C45 H45C 106(2) . . ? Si12 C46 H46A 109.5 . . ? Si12 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si12 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? N9 C47 H47A 109.5 . . ? N9 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? N9 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N9 C48 H48A 109.5 . . ? N9 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N9 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N9 C49 C50 114.33(18) . . ? N9 C49 C54 112.41(17) . . ? C50 C49 C54 109.94(17) . . ? N9 C49 H49 106.5 . . ? C50 C49 H49 106.5 . . ? C54 C49 H49 106.5 . . ? C51 C50 C49 113.1(2) . . ? C51 C50 H50A 109.0 . . ? C49 C50 H50A 109.0 . . ? C51 C50 H50B 109.0 . . ? C49 C50 H50B 109.0 . . ? H50A C50 H50B 107.8 . . ? C50 C51 C52 109.4(2) . . ? C50 C51 H51A 109.8 . . ? C52 C51 H51A 109.8 . . ? C50 C51 H51B 109.8 . . ? C52 C51 H51B 109.8 . . ? H51A C51 H51B 108.2 . . ? C53 C52 C51 109.7(2) . . ? C53 C52 H52A 109.7 . . ? C51 C52 H52A 109.7 . . ? C53 C52 H52B 109.7 . . ? C51 C52 H52B 109.7 . . ? H52A C52 H52B 108.2 . . ? C52 C53 C54 112.84(19) . . ? C52 C53 H53A 109.0 . . ? C54 C53 H53A 109.0 . . ? C52 C53 H53B 109.0 . . ? C54 C53 H53B 109.0 . . ? H53A C53 H53B 107.8 . . ? N10 C54 C49 112.60(16) . . ? N10 C54 C53 113.73(17) . . ? C49 C54 C53 109.36(17) . . ? N10 C54 H54 106.9 . . ? C49 C54 H54 106.9 . . ? C53 C54 H54 106.9 . . ? N10 C55 H55A 109.5 . . ? N10 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? N10 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? N10 C56 H56A 109.5 . . ? N10 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? N10 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Mg1 Si1 N1 -136.93(13) . . . . ? N3 Mg1 Si1 N1 66.83(14) . . . . ? Si5 Mg1 Si1 N1 36.28(13) . . . . ? Si4 Mg1 Si1 N1 -164.86(12) . . . . ? Si2 Mg1 Si1 N1 -1.02(11) . . . . ? Si3 Mg1 Si1 N1 -110.92(12) . . . . ? Si6 Mg1 Si1 N1 79.88(12) . . . . ? N2 Mg1 Si1 C3 57.30(12) . . . . ? N1 Mg1 Si1 C3 -165.77(16) . . . . ? N3 Mg1 Si1 C3 -98.94(13) . . . . ? Si5 Mg1 Si1 C3 -129.50(13) . . . . ? Si4 Mg1 Si1 C3 29.36(11) . . . . ? Si2 Mg1 Si1 C3 -166.79(11) . . . . ? Si3 Mg1 Si1 C3 83.31(11) . . . . ? Si6 Mg1 Si1 C3 -85.89(11) . . . . ? N2 Mg1 Si1 C2 -47.05(15) . . . . ? N1 Mg1 Si1 C2 89.88(18) . . . . ? N3 Mg1 Si1 C2 156.71(15) . . . . ? Si5 Mg1 Si1 C2 126.15(15) . . . . ? Si4 Mg1 Si1 C2 -74.99(14) . . . . ? Si2 Mg1 Si1 C2 88.86(14) . . . . ? Si3 Mg1 Si1 C2 -21.04(14) . . . . ? Si6 Mg1 Si1 C2 169.76(13) . . . . ? N2 Mg1 Si1 C1 158.83(12) . . . . ? N1 Mg1 Si1 C1 -64.24(16) . . . . ? N3 Mg1 Si1 C1 2.59(15) . . . . ? Si5 Mg1 Si1 C1 -27.97(15) . . . . ? Si4 Mg1 Si1 C1 130.89(11) . . . . ? Si2 Mg1 Si1 C1 -65.26(11) . . . . ? Si3 Mg1 Si1 C1 -175.16(11) . . . . ? Si6 Mg1 Si1 C1 15.64(12) . . . . ? N2 Mg1 Si2 N1 69.92(14) . . . . ? N3 Mg1 Si2 N1 -136.41(13) . . . . ? Si5 Mg1 Si2 N1 -164.85(12) . . . . ? Si4 Mg1 Si2 N1 43.58(14) . . . . ? Si1 Mg1 Si2 N1 1.02(11) . . . . ? Si3 Mg1 Si2 N1 79.77(12) . . . . ? Si6 Mg1 Si2 N1 -109.38(12) . . . . ? N2 Mg1 Si2 C6 -103.31(12) . . . . ? N1 Mg1 Si2 C6 -173.24(14) . . . . ? N3 Mg1 Si2 C6 50.36(10) . . . . ? Si5 Mg1 Si2 C6 21.91(9) . . . . ? Si4 Mg1 Si2 C6 -129.66(11) . . . . ? Si1 Mg1 Si2 C6 -172.22(9) . . . . ? Si3 Mg1 Si2 C6 -93.46(9) . . . . ? Si6 Mg1 Si2 C6 77.38(8) . . . . ? N2 Mg1 Si2 C4 155.50(13) . . . . ? N1 Mg1 Si2 C4 85.57(16) . . . . ? N3 Mg1 Si2 C4 -50.83(12) . . . . ? Si5 Mg1 Si2 C4 -79.28(11) . . . . ? Si4 Mg1 Si2 C4 129.15(12) . . . . ? Si1 Mg1 Si2 C4 86.59(11) . . . . ? Si3 Mg1 Si2 C4 165.35(11) . . . . ? Si6 Mg1 Si2 C4 -23.81(11) . . . . ? N2 Mg1 Si2 C5 -2.67(15) . . . . ? N1 Mg1 Si2 C5 -72.60(16) . . . . ? N3 Mg1 Si2 C5 151.00(13) . . . . ? Si5 Mg1 Si2 C5 122.55(12) . . . . ? Si4 Mg1 Si2 C5 -29.02(15) . . . . ? Si1 Mg1 Si2 C5 -71.58(12) . . . . ? Si3 Mg1 Si2 C5 7.18(12) . . . . ? Si6 Mg1 Si2 C5 178.03(11) . . . . ? N1 Mg1 Si3 N2 -136.45(14) . . . . ? N3 Mg1 Si3 N2 72.07(15) . . . . ? Si5 Mg1 Si3 N2 82.57(12) . . . . ? Si4 Mg1 Si3 N2 -0.60(12) . . . . ? Si1 Mg1 Si3 N2 -110.25(13) . . . . ? Si2 Mg1 Si3 N2 -164.16(13) . . . . ? Si6 Mg1 Si3 N2 41.16(15) . . . . ? N2 Mg1 Si3 C7 -173.50(17) . . . . ? N1 Mg1 Si3 C7 50.05(12) . . . . ? N3 Mg1 Si3 C7 -101.43(14) . . . . ? Si5 Mg1 Si3 C7 -90.92(11) . . . . ? Si4 Mg1 Si3 C7 -174.09(11) . . . . ? Si1 Mg1 Si3 C7 76.25(11) . . . . ? Si2 Mg1 Si3 C7 22.34(11) . . . . ? Si6 Mg1 Si3 C7 -132.33(13) . . . . ? N2 Mg1 Si3 C8 -73.84(18) . . . . ? N1 Mg1 Si3 C8 149.72(15) . . . . ? N3 Mg1 Si3 C8 -1.77(17) . . . . ? Si5 Mg1 Si3 C8 8.74(14) . . . . ? Si4 Mg1 Si3 C8 -74.43(14) . . . . ? Si1 Mg1 Si3 C8 175.92(14) . . . . ? Si2 Mg1 Si3 C8 122.00(14) . . . . ? Si6 Mg1 Si3 C8 -32.67(18) . . . . ? N2 Mg1 Si3 C9 84.00(19) . . . . ? N1 Mg1 Si3 C9 -52.45(16) . . . . ? N3 Mg1 Si3 C9 156.07(16) . . . . ? Si5 Mg1 Si3 C9 166.57(14) . . . . ? Si4 Mg1 Si3 C9 83.40(14) . . . . ? Si1 Mg1 Si3 C9 -26.25(15) . . . . ? Si2 Mg1 Si3 C9 -80.16(15) . . . . ? Si6 Mg1 Si3 C9 125.16(16) . . . . ? N1 Mg1 Si4 N2 69.95(14) . . . . ? N3 Mg1 Si4 N2 -136.02(14) . . . . ? Si5 Mg1 Si4 N2 -108.59(12) . . . . ? Si1 Mg1 Si4 N2 79.49(12) . . . . ? Si2 Mg1 Si4 N2 43.99(14) . . . . ? Si3 Mg1 Si4 N2 0.59(12) . . . . ? Si6 Mg1 Si4 N2 -164.40(13) . . . . ? N2 Mg1 Si4 C11 -178.25(17) . . . . ? N1 Mg1 Si4 C11 -108.30(13) . . . . ? N3 Mg1 Si4 C11 45.72(12) . . . . ? Si5 Mg1 Si4 C11 73.16(10) . . . . ? Si1 Mg1 Si4 C11 -98.76(10) . . . . ? Si2 Mg1 Si4 C11 -134.26(12) . . . . ? Si3 Mg1 Si4 C11 -177.67(10) . . . . ? Si6 Mg1 Si4 C11 17.34(10) . . . . ? N2 Mg1 Si4 C10 -78.71(18) . . . . ? N1 Mg1 Si4 C10 -8.76(16) . . . . ? N3 Mg1 Si4 C10 145.27(14) . . . . ? Si5 Mg1 Si4 C10 172.71(13) . . . . ? Si1 Mg1 Si4 C10 0.79(14) . . . . ? Si2 Mg1 Si4 C10 -34.71(16) . . . . ? Si3 Mg1 Si4 C10 -78.12(13) . . . . ? Si6 Mg1 Si4 C10 116.89(13) . . . . ? N2 Mg1 Si4 C12 81.18(17) . . . . ? N1 Mg1 Si4 C12 151.13(13) . . . . ? N3 Mg1 Si4 C12 -54.84(13) . . . . ? Si5 Mg1 Si4 C12 -27.40(11) . . . . ? Si1 Mg1 Si4 C12 160.68(11) . . . . ? Si2 Mg1 Si4 C12 125.17(13) . . . . ? Si3 Mg1 Si4 C12 81.77(11) . . . . ? Si6 Mg1 Si4 C12 -83.22(11) . . . . ? N2 Mg1 Si5 N3 -136.41(13) . . . . ? N1 Mg1 Si5 N3 72.25(14) . . . . ? Si4 Mg1 Si5 N3 -109.20(12) . . . . ? Si1 Mg1 Si5 N3 50.47(13) . . . . ? Si2 Mg1 Si5 N3 81.68(11) . . . . ? Si3 Mg1 Si5 N3 -164.40(12) . . . . ? Si6 Mg1 Si5 N3 -1.65(11) . . . . ? N2 Mg1 Si5 C15 -51.94(15) . . . . ? N1 Mg1 Si5 C15 156.72(15) . . . . ? N3 Mg1 Si5 C15 84.47(18) . . . . ? Si4 Mg1 Si5 C15 -24.73(14) . . . . ? Si1 Mg1 Si5 C15 134.94(15) . . . . ? Si2 Mg1 Si5 C15 166.15(13) . . . . ? Si3 Mg1 Si5 C15 -79.93(14) . . . . ? Si6 Mg1 Si5 C15 82.82(13) . . . . ? N2 Mg1 Si5 C14 47.87(11) . . . . ? N1 Mg1 Si5 C14 -103.47(12) . . . . ? N3 Mg1 Si5 C14 -175.72(15) . . . . ? Si4 Mg1 Si5 C14 75.08(10) . . . . ? Si1 Mg1 Si5 C14 -125.25(12) . . . . ? Si2 Mg1 Si5 C14 -94.04(10) . . . . ? Si3 Mg1 Si5 C14 19.87(10) . . . . ? Si6 Mg1 Si5 C14 -177.37(10) . . . . ? N2 Mg1 Si5 C13 146.64(16) . . . . ? N1 Mg1 Si5 C13 -4.70(17) . . . . ? N3 Mg1 Si5 C13 -76.95(19) . . . . ? Si4 Mg1 Si5 C13 173.85(15) . . . . ? Si1 Mg1 Si5 C13 -26.48(18) . . . . ? Si2 Mg1 Si5 C13 4.73(15) . . . . ? Si3 Mg1 Si5 C13 118.65(15) . . . . ? Si6 Mg1 Si5 C13 -78.60(15) . . . . ? N2 Mg1 Si6 N3 75.84(14) . . . . ? N1 Mg1 Si6 N3 -131.53(13) . . . . ? Si5 Mg1 Si6 N3 1.69(11) . . . . ? Si4 Mg1 Si6 N3 85.96(12) . . . . ? Si1 Mg1 Si6 N3 -159.45(12) . . . . ? Si2 Mg1 Si6 N3 -104.87(12) . . . . ? Si3 Mg1 Si6 N3 50.87(14) . . . . ? N2 Mg1 Si6 C18 -107.59(13) . . . . ? N1 Mg1 Si6 C18 45.04(11) . . . . ? N3 Mg1 Si6 C18 176.57(16) . . . . ? Si5 Mg1 Si6 C18 178.26(10) . . . . ? Si4 Mg1 Si6 C18 -97.47(10) . . . . ? Si1 Mg1 Si6 C18 17.12(10) . . . . ? Si2 Mg1 Si6 C18 71.69(10) . . . . ? Si3 Mg1 Si6 C18 -132.56(13) . . . . ? N2 Mg1 Si6 C16 150.49(15) . . . . ? N1 Mg1 Si6 C16 -56.88(14) . . . . ? N3 Mg1 Si6 C16 74.65(17) . . . . ? Si5 Mg1 Si6 C16 76.34(12) . . . . ? Si4 Mg1 Si6 C16 160.61(12) . . . . ? Si1 Mg1 Si6 C16 -84.80(12) . . . . ? Si2 Mg1 Si6 C16 -30.22(12) . . . . ? Si3 Mg1 Si6 C16 125.52(14) . . . . ? N2 Mg1 Si6 C17 -6.99(15) . . . . ? N1 Mg1 Si6 C17 145.64(13) . . . . ? N3 Mg1 Si6 C17 -82.83(16) . . . . ? Si5 Mg1 Si6 C17 -81.15(12) . . . . ? Si4 Mg1 Si6 C17 3.13(12) . . . . ? Si1 Mg1 Si6 C17 117.71(12) . . . . ? Si2 Mg1 Si6 C17 172.29(12) . . . . ? Si3 Mg1 Si6 C17 -31.96(15) . . . . ? N8 Mg2 Si7 N6 -64.85(14) . . . . ? N7 Mg2 Si7 N6 138.98(13) . . . . ? Si11 Mg2 Si7 N6 -34.94(14) . . . . ? Si10 Mg2 Si7 N6 166.84(12) . . . . ? Si12 Mg2 Si7 N6 -77.47(12) . . . . ? Si9 Mg2 Si7 N6 112.26(12) . . . . ? Si8 Mg2 Si7 N6 -1.01(11) . . . . ? N8 Mg2 Si7 C31 99.09(14) . . . . ? N7 Mg2 Si7 C31 -57.09(13) . . . . ? N6 Mg2 Si7 C31 163.93(16) . . . . ? Si11 Mg2 Si7 C31 128.99(14) . . . . ? Si10 Mg2 Si7 C31 -29.22(12) . . . . ? Si12 Mg2 Si7 C31 86.46(12) . . . . ? Si9 Mg2 Si7 C31 -83.81(12) . . . . ? Si8 Mg2 Si7 C31 162.92(12) . . . . ? N8 Mg2 Si7 C29 -2.29(15) . . . . ? N7 Mg2 Si7 C29 -158.46(13) . . . . ? N6 Mg2 Si7 C29 62.56(16) . . . . ? Si11 Mg2 Si7 C29 27.62(16) . . . . ? Si10 Mg2 Si7 C29 -130.60(12) . . . . ? Si12 Mg2 Si7 C29 -14.91(12) . . . . ? Si9 Mg2 Si7 C29 174.82(12) . . . . ? Si8 Mg2 Si7 C29 61.55(12) . . . . ? N8 Mg2 Si7 C30 -155.45(16) . . . . ? N7 Mg2 Si7 C30 48.38(16) . . . . ? N6 Mg2 Si7 C30 -90.60(19) . . . . ? Si11 Mg2 Si7 C30 -125.54(16) . . . . ? Si10 Mg2 Si7 C30 76.24(15) . . . . ? Si12 Mg2 Si7 C30 -168.07(15) . . . . ? Si9 Mg2 Si7 C30 21.66(15) . . . . ? Si8 Mg2 Si7 C30 -91.61(15) . . . . ? N8 Mg2 Si8 N6 140.82(13) . . . . ? N7 Mg2 Si8 N6 -64.36(15) . . . . ? Si11 Mg2 Si8 N6 168.90(12) . . . . ? Si10 Mg2 Si8 N6 -31.31(14) . . . . ? Si7 Mg2 Si8 N6 1.03(12) . . . . ? Si12 Mg2 Si8 N6 114.51(12) . . . . ? Si9 Mg2 Si8 N6 -76.58(12) . . . . ? N8 Mg2 Si8 C34 -59.71(11) . . . . ? N7 Mg2 Si8 C34 95.12(13) . . . . ? N6 Mg2 Si8 C34 159.47(15) . . . . ? Si11 Mg2 Si8 C34 -31.63(9) . . . . ? Si10 Mg2 Si8 C34 128.16(12) . . . . ? Si7 Mg2 Si8 C34 160.50(9) . . . . ? Si12 Mg2 Si8 C34 -86.02(9) . . . . ? Si9 Mg2 Si8 C34 82.89(9) . . . . ? N8 Mg2 Si8 C32 -162.27(15) . . . . ? N7 Mg2 Si8 C32 -7.44(18) . . . . ? N6 Mg2 Si8 C32 56.92(18) . . . . ? Si11 Mg2 Si8 C32 -134.19(14) . . . . ? Si10 Mg2 Si8 C32 25.60(18) . . . . ? Si7 Mg2 Si8 C32 57.94(14) . . . . ? Si12 Mg2 Si8 C32 171.42(14) . . . . ? Si9 Mg2 Si8 C32 -19.67(15) . . . . ? N8 Mg2 Si8 C33 42.63(13) . . . . ? N7 Mg2 Si8 C33 -162.54(15) . . . . ? N6 Mg2 Si8 C33 -98.18(17) . . . . ? Si11 Mg2 Si8 C33 70.71(12) . . . . ? Si10 Mg2 Si8 C33 -129.50(14) . . . . ? Si7 Mg2 Si8 C33 -97.16(12) . . . . ? Si12 Mg2 Si8 C33 16.32(12) . . . . ? Si9 Mg2 Si8 C33 -174.77(12) . . . . ? N8 Mg2 Si9 N7 -74.59(15) . . . . ? N6 Mg2 Si9 N7 134.41(14) . . . . ? Si11 Mg2 Si9 N7 -83.47(13) . . . . ? Si10 Mg2 Si9 N7 0.64(13) . . . . ? Si7 Mg2 Si9 N7 108.25(13) . . . . ? Si12 Mg2 Si9 N7 -47.78(15) . . . . ? Si8 Mg2 Si9 N7 161.56(13) . . . . ? N8 Mg2 Si9 C37 -1.74(18) . . . . ? N7 Mg2 Si9 C37 72.9(2) . . . . ? N6 Mg2 Si9 C37 -152.73(16) . . . . ? Si11 Mg2 Si9 C37 -10.62(15) . . . . ? Si10 Mg2 Si9 C37 73.49(15) . . . . ? Si7 Mg2 Si9 C37 -178.89(15) . . . . ? Si12 Mg2 Si9 C37 25.07(18) . . . . ? Si8 Mg2 Si9 C37 -125.59(15) . . . . ? N8 Mg2 Si9 C35 -160.92(17) . . . . ? N7 Mg2 Si9 C35 -86.3(2) . . . . ? N6 Mg2 Si9 C35 48.08(17) . . . . ? Si11 Mg2 Si9 C35 -169.80(15) . . . . ? Si10 Mg2 Si9 C35 -85.69(15) . . . . ? Si7 Mg2 Si9 C35 21.92(15) . . . . ? Si12 Mg2 Si9 C35 -134.11(16) . . . . ? Si8 Mg2 Si9 C35 75.23(16) . . . . ? N8 Mg2 Si9 C36 99.00(14) . . . . ? N7 Mg2 Si9 C36 173.60(18) . . . . ? N6 Mg2 Si9 C36 -51.99(12) . . . . ? Si11 Mg2 Si9 C36 90.13(11) . . . . ? Si10 Mg2 Si9 C36 174.23(11) . . . . ? Si7 Mg2 Si9 C36 -78.15(11) . . . . ? Si12 Mg2 Si9 C36 125.82(13) . . . . ? Si8 Mg2 Si9 C36 -24.85(11) . . . . ? N8 Mg2 Si10 N7 133.26(15) . . . . ? N6 Mg2 Si10 N7 -73.60(15) . . . . ? Si11 Mg2 Si10 N7 105.86(13) . . . . ? Si7 Mg2 Si10 N7 -81.85(13) . . . . ? Si12 Mg2 Si10 N7 161.40(13) . . . . ? Si9 Mg2 Si10 N7 -0.64(13) . . . . ? Si8 Mg2 Si10 N7 -54.76(15) . . . . ? N8 Mg2 Si10 C39 -51.66(12) . . . . ? N7 Mg2 Si10 C39 175.08(18) . . . . ? N6 Mg2 Si10 C39 101.49(13) . . . . ? Si11 Mg2 Si10 C39 -79.06(11) . . . . ? Si7 Mg2 Si10 C39 93.23(11) . . . . ? Si12 Mg2 Si10 C39 -23.52(11) . . . . ? Si9 Mg2 Si10 C39 174.44(11) . . . . ? Si8 Mg2 Si10 C39 120.32(13) . . . . ? N8 Mg2 Si10 C40 48.87(14) . . . . ? N7 Mg2 Si10 C40 -84.39(18) . . . . ? N6 Mg2 Si10 C40 -157.99(14) . . . . ? Si11 Mg2 Si10 C40 21.47(13) . . . . ? Si7 Mg2 Si10 C40 -166.24(13) . . . . ? Si12 Mg2 Si10 C40 77.01(13) . . . . ? Si9 Mg2 Si10 C40 -85.03(13) . . . . ? Si8 Mg2 Si10 C40 -139.16(14) . . . . ? N8 Mg2 Si10 C38 -153.96(17) . . . . ? N7 Mg2 Si10 C38 72.8(2) . . . . ? N6 Mg2 Si10 C38 -0.82(18) . . . . ? Si11 Mg2 Si10 C38 178.64(16) . . . . ? Si7 Mg2 Si10 C38 -9.07(16) . . . . ? Si12 Mg2 Si10 C38 -125.82(16) . . . . ? Si9 Mg2 Si10 C38 72.14(16) . . . . ? Si8 Mg2 Si10 C38 18.01(19) . . . . ? N7 Mg2 Si11 N8 138.35(13) . . . . ? N6 Mg2 Si11 N8 -69.34(14) . . . . ? Si10 Mg2 Si11 N8 111.22(12) . . . . ? Si7 Mg2 Si11 N8 -47.76(14) . . . . ? Si12 Mg2 Si11 N8 2.58(12) . . . . ? Si9 Mg2 Si11 N8 166.53(12) . . . . ? Si8 Mg2 Si11 N8 -76.33(12) . . . . ? N8 Mg2 Si11 C41 165.10(16) . . . . ? N7 Mg2 Si11 C41 -56.55(12) . . . . ? N6 Mg2 Si11 C41 95.76(13) . . . . ? Si10 Mg2 Si11 C41 -83.68(11) . . . . ? Si7 Mg2 Si11 C41 117.34(13) . . . . ? Si12 Mg2 Si11 C41 167.68(11) . . . . ? Si9 Mg2 Si11 C41 -28.37(11) . . . . ? Si8 Mg2 Si11 C41 88.77(11) . . . . ? N8 Mg2 Si11 C42 -92.08(17) . . . . ? N7 Mg2 Si11 C42 46.26(13) . . . . ? N6 Mg2 Si11 C42 -161.42(14) . . . . ? Si10 Mg2 Si11 C42 19.13(12) . . . . ? Si7 Mg2 Si11 C42 -139.84(13) . . . . ? Si12 Mg2 Si11 C42 -89.51(12) . . . . ? Si9 Mg2 Si11 C42 74.45(12) . . . . ? Si8 Mg2 Si11 C42 -168.42(12) . . . . ? N8 Mg2 Si11 C43 65.0(2) . . . . ? N7 Mg2 Si11 C43 -156.70(17) . . . . ? N6 Mg2 Si11 C43 -4.38(19) . . . . ? Si10 Mg2 Si11 C43 176.17(16) . . . . ? Si7 Mg2 Si11 C43 17.20(19) . . . . ? Si12 Mg2 Si11 C43 67.53(16) . . . . ? Si9 Mg2 Si11 C43 -128.51(16) . . . . ? Si8 Mg2 Si11 C43 -11.38(17) . . . . ? N7 Mg2 Si12 N8 -73.82(15) . . . . ? N6 Mg2 Si12 N8 132.52(14) . . . . ? Si11 Mg2 Si12 N8 -2.69(12) . . . . ? Si10 Mg2 Si12 N8 -85.65(13) . . . . ? Si7 Mg2 Si12 N8 160.20(13) . . . . ? Si9 Mg2 Si12 N8 -45.29(14) . . . . ? Si8 Mg2 Si12 N8 107.28(13) . . . . ? N8 Mg2 Si12 C46 -179.19(16) . . . . ? N7 Mg2 Si12 C46 106.99(13) . . . . ? N6 Mg2 Si12 C46 -46.67(11) . . . . ? Si11 Mg2 Si12 C46 178.12(10) . . . . ? Si10 Mg2 Si12 C46 95.16(10) . . . . ? Si7 Mg2 Si12 C46 -18.99(10) . . . . ? Si9 Mg2 Si12 C46 135.52(12) . . . . ? Si8 Mg2 Si12 C46 -71.91(10) . . . . ? N8 Mg2 Si12 C44 79.26(18) . . . . ? N7 Mg2 Si12 C44 5.45(16) . . . . ? N6 Mg2 Si12 C44 -148.22(14) . . . . ? Si11 Mg2 Si12 C44 76.57(13) . . . . ? Si10 Mg2 Si12 C44 -6.39(14) . . . . ? Si7 Mg2 Si12 C44 -120.54(13) . . . . ? Si9 Mg2 Si12 C44 33.97(16) . . . . ? Si8 Mg2 Si12 C44 -173.46(13) . . . . ? C3 Si1 N1 Si2 -166.83(15) . . . . ? C2 Si1 N1 Si2 70.00(18) . . . . ? C1 Si1 N1 Si2 -47.60(16) . . . . ? Mg1 Si1 N1 Si2 178.1(2) . . . . ? C3 Si1 N1 Mg1 15.06(17) . . . . ? C2 Si1 N1 Mg1 -108.12(15) . . . . ? C1 Si1 N1 Mg1 134.29(12) . . . . ? C6 Si2 N1 Si1 -171.04(13) . . . . ? C4 Si2 N1 Si1 68.01(16) . . . . ? C5 Si2 N1 Si1 -52.43(17) . . . . ? Mg1 Si2 N1 Si1 -178.1(2) . . . . ? C6 Si2 N1 Mg1 7.07(15) . . . . ? C4 Si2 N1 Mg1 -113.88(13) . . . . ? C5 Si2 N1 Mg1 125.68(12) . . . . ? N2 Mg1 N1 Si1 50.24(14) . . . . ? N3 Mg1 N1 Si1 -130.93(11) . . . . ? Si5 Mg1 N1 Si1 -161.98(7) . . . . ? Si4 Mg1 N1 Si1 19.99(15) . . . . ? Si2 Mg1 N1 Si1 178.2(2) . . . . ? Si3 Mg1 N1 Si1 71.50(11) . . . . ? Si6 Mg1 N1 Si1 -107.60(10) . . . . ? N2 Mg1 N1 Si2 -127.96(11) . . . . ? N3 Mg1 N1 Si2 50.87(14) . . . . ? Si5 Mg1 N1 Si2 19.82(15) . . . . ? Si4 Mg1 N1 Si2 -158.21(7) . . . . ? Si1 Mg1 N1 Si2 -178.2(2) . . . . ? Si3 Mg1 N1 Si2 -106.70(10) . . . . ? Si6 Mg1 N1 Si2 74.20(11) . . . . ? C7 Si3 N2 Si4 -174.24(14) . . . . ? C8 Si3 N2 Si4 -55.2(2) . . . . ? C9 Si3 N2 Si4 65.6(2) . . . . ? Mg1 Si3 N2 Si4 178.9(2) . . . . ? C7 Si3 N2 Mg1 6.85(18) . . . . ? C8 Si3 N2 Mg1 125.93(16) . . . . ? C9 Si3 N2 Mg1 -113.27(17) . . . . ? C11 Si4 N2 Si3 -177.08(14) . . . . ? C10 Si4 N2 Si3 -58.16(18) . . . . ? C12 Si4 N2 Si3 62.78(17) . . . . ? Mg1 Si4 N2 Si3 -178.9(2) . . . . ? C11 Si4 N2 Mg1 1.83(17) . . . . ? C10 Si4 N2 Mg1 120.75(14) . . . . ? C12 Si4 N2 Mg1 -118.31(14) . . . . ? N1 Mg1 N2 Si3 50.78(15) . . . . ? N3 Mg1 N2 Si3 -128.01(11) . . . . ? Si5 Mg1 N2 Si3 -105.24(11) . . . . ? Si4 Mg1 N2 Si3 179.0(2) . . . . ? Si1 Mg1 N2 Si3 72.06(12) . . . . ? Si2 Mg1 N2 Si3 20.84(17) . . . . ? Si6 Mg1 N2 Si3 -160.13(7) . . . . ? N1 Mg1 N2 Si4 -128.17(11) . . . . ? N3 Mg1 N2 Si4 53.03(15) . . . . ? Si5 Mg1 N2 Si4 75.81(12) . . . . ? Si1 Mg1 N2 Si4 -106.89(11) . . . . ? Si2 Mg1 N2 Si4 -158.11(7) . . . . ? Si3 Mg1 N2 Si4 -179.0(2) . . . . ? Si6 Mg1 N2 Si4 20.92(17) . . . . ? C15 Si5 N3 Si6 62.3(2) . . . . ? C14 Si5 N3 Si6 -178.64(14) . . . . ? C13 Si5 N3 Si6 -59.33(19) . . . . ? Mg1 Si5 N3 Si6 176.9(2) . . . . ? C15 Si5 N3 Mg1 -114.57(16) . . . . ? C14 Si5 N3 Mg1 4.49(16) . . . . ? C13 Si5 N3 Mg1 123.80(16) . . . . ? C18 Si6 N3 Si5 179.54(14) . . . . ? C16 Si6 N3 Si5 59.84(17) . . . . ? C17 Si6 N3 Si5 -59.50(17) . . . . ? Mg1 Si6 N3 Si5 -176.8(2) . . . . ? C18 Si6 N3 Mg1 -3.63(16) . . . . ? C16 Si6 N3 Mg1 -123.33(13) . . . . ? C17 Si6 N3 Mg1 117.33(14) . . . . ? N2 Mg1 N3 Si5 52.61(14) . . . . ? N1 Mg1 N3 Si5 -126.18(11) . . . . ? Si4 Mg1 N3 Si5 75.32(11) . . . . ? Si1 Mg1 N3 Si5 -155.43(7) . . . . ? Si2 Mg1 N3 Si5 -104.68(10) . . . . ? Si3 Mg1 N3 Si5 21.35(16) . . . . ? Si6 Mg1 N3 Si5 177.1(2) . . . . ? N2 Mg1 N3 Si6 -124.44(12) . . . . ? N1 Mg1 N3 Si6 56.77(14) . . . . ? Si5 Mg1 N3 Si6 -177.1(2) . . . . ? Si4 Mg1 N3 Si6 -101.73(10) . . . . ? Si1 Mg1 N3 Si6 27.52(16) . . . . ? Si2 Mg1 N3 Si6 78.26(11) . . . . ? Si3 Mg1 N3 Si6 -155.70(7) . . . . ? N5 K1 N4 C20 91.08(12) . . . . ? C16 K1 N4 C20 179.87(12) 1_455 . . . ? N5 K1 N4 C19 -154.24(15) . . . . ? C16 K1 N4 C19 -65.46(16) 1_455 . . . ? N5 K1 N4 C21 -30.28(13) . . . . ? C16 K1 N4 C21 58.51(15) 1_455 . . . ? N4 K1 N5 C28 121.18(14) . . . . ? C16 K1 N5 C28 0.62(14) 1_455 . . . ? N4 K1 N5 C27 -129.76(15) . . . . ? C16 K1 N5 C27 109.68(15) 1_455 . . . ? N4 K1 N5 C26 6.43(13) . . . . ? C16 K1 N5 C26 -114.12(14) 1_455 . . . ? C34 Si8 N6 Si7 159.90(13) . . . . ? C32 Si8 N6 Si7 41.43(19) . . . . ? C33 Si8 N6 Si7 -79.99(17) . . . . ? Mg2 Si8 N6 Si7 -178.1(2) . . . . ? C34 Si8 N6 Mg2 -21.99(16) . . . . ? C32 Si8 N6 Mg2 -140.46(15) . . . . ? C33 Si8 N6 Mg2 98.12(15) . . . . ? C31 Si7 N6 Si8 161.09(15) . . . . ? C29 Si7 N6 Si8 42.14(16) . . . . ? C30 Si7 N6 Si8 -75.66(19) . . . . ? Mg2 Si7 N6 Si8 178.1(2) . . . . ? C31 Si7 N6 Mg2 -17.04(17) . . . . ? C29 Si7 N6 Mg2 -135.99(12) . . . . ? C30 Si7 N6 Mg2 106.21(16) . . . . ? N8 Mg2 N6 Si8 -45.46(14) . . . . ? N7 Mg2 N6 Si8 133.56(11) . . . . ? Si11 Mg2 N6 Si8 -14.71(16) . . . . ? Si10 Mg2 N6 Si8 164.54(7) . . . . ? Si7 Mg2 N6 Si8 -178.2(2) . . . . ? Si12 Mg2 N6 Si8 -68.17(11) . . . . ? Si9 Mg2 N6 Si8 110.96(10) . . . . ? N8 Mg2 N6 Si7 132.73(11) . . . . ? N7 Mg2 N6 Si7 -48.24(14) . . . . ? Si11 Mg2 N6 Si7 163.49(7) . . . . ? Si10 Mg2 N6 Si7 -17.26(15) . . . . ? Si12 Mg2 N6 Si7 110.03(10) . . . . ? Si9 Mg2 N6 Si7 -70.85(11) . . . . ? Si8 Mg2 N6 Si7 178.2(2) . . . . ? C39 Si10 N7 Si9 173.65(15) . . . . ? C40 Si10 N7 Si9 -66.86(19) . . . . ? C38 Si10 N7 Si9 53.2(2) . . . . ? Mg2 Si10 N7 Si9 178.8(2) . . . . ? C39 Si10 N7 Mg2 -5.17(19) . . . . ? C40 Si10 N7 Mg2 114.33(16) . . . . ? C38 Si10 N7 Mg2 -125.58(17) . . . . ? C37 Si9 N7 Si10 54.9(2) . . . . ? C35 Si9 N7 Si10 -66.5(2) . . . . ? C36 Si9 N7 Si10 174.44(15) . . . . ? Mg2 Si9 N7 Si10 -178.8(2) . . . . ? C37 Si9 N7 Mg2 -126.24(17) . . . . ? C35 Si9 N7 Mg2 112.33(19) . . . . ? C36 Si9 N7 Mg2 -6.75(19) . . . . ? N8 Mg2 N7 Si10 -55.94(16) . . . . ? N6 Mg2 N7 Si10 125.06(12) . . . . ? Si11 Mg2 N7 Si10 -77.85(12) . . . . ? Si7 Mg2 N7 Si10 104.38(11) . . . . ? Si12 Mg2 N7 Si10 -24.82(17) . . . . ? Si9 Mg2 N7 Si10 178.9(2) . . . . ? Si8 Mg2 N7 Si10 153.60(8) . . . . ? N8 Mg2 N7 Si9 125.19(12) . . . . ? N6 Mg2 N7 Si9 -53.81(16) . . . . ? Si11 Mg2 N7 Si9 103.27(11) . . . . ? Si10 Mg2 N7 Si9 -178.9(2) . . . . ? Si7 Mg2 N7 Si9 -74.49(12) . . . . ? Si12 Mg2 N7 Si9 156.30(8) . . . . ? Si8 Mg2 N7 Si9 -25.27(18) . . . . ? C46 Si12 N8 Si11 175.91(14) . . . . ? C44 Si12 N8 Si11 55.20(19) . . . . ? Mg2 Si12 N8 Si11 175.1(2) . . . . ? C46 Si12 N8 Mg2 0.86(17) . . . . ? C44 Si12 N8 Mg2 -119.86(15) . . . . ? C41 Si11 N8 Si12 169.06(15) . . . . ? C42 Si11 N8 Si12 -70.42(18) . . . . ? C43 Si11 N8 Si12 50.03(19) . . . . ? Mg2 Si11 N8 Si12 -175.2(2) . . . . ? C41 Si11 N8 Mg2 -15.76(17) . . . . ? C42 Si11 N8 Mg2 104.76(15) . . . . ? C43 Si11 N8 Mg2 -134.79(15) . . . . ? N7 Mg2 N8 Si12 125.54(12) . . . . ? N6 Mg2 N8 Si12 -55.45(15) . . . . ? Si11 Mg2 N8 Si12 175.4(2) . . . . ? Si10 Mg2 N8 Si12 102.16(11) . . . . ? Si7 Mg2 N8 Si12 -26.67(17) . . . . ? Si9 Mg2 N8 Si12 157.33(8) . . . . ? Si8 Mg2 N8 Si12 -74.77(12) . . . . ? N7 Mg2 N8 Si11 -49.81(15) . . . . ? N6 Mg2 N8 Si11 129.20(11) . . . . ? Si10 Mg2 N8 Si11 -73.19(11) . . . . ? Si7 Mg2 N8 Si11 157.98(7) . . . . ? Si12 Mg2 N8 Si11 -175.4(2) . . . . ? Si9 Mg2 N8 Si11 -18.02(16) . . . . ? Si8 Mg2 N8 Si11 109.88(10) . . . . ? N10 K2 N9 C48 105.67(14) . . . . ? C45 K2 N9 C48 16.17(18) 1_655 . . . ? N10 K2 N9 C47 -142.47(16) . . . . ? C45 K2 N9 C47 128.03(17) 1_655 . . . ? N10 K2 N9 C49 -12.73(13) . . . . ? C45 K2 N9 C49 -102.24(17) 1_655 . . . ? N9 K2 N10 C55 -137.51(16) . . . . ? C45 K2 N10 C55 -6.38(17) 1_655 . . . ? N9 K2 N10 C56 109.08(14) . . . . ? C45 K2 N10 C56 -119.79(15) 1_655 . . . ? N9 K2 N10 C54 -14.15(13) . . . . ? C45 K2 N10 C54 116.98(15) 1_655 . . . ? C20 N4 C21 C26 -60.4(2) . . . . ? C19 N4 C21 C26 173.80(18) . . . . ? K1 N4 C21 C26 52.86(19) . . . . ? C20 N4 C21 C22 64.6(2) . . . . ? C19 N4 C21 C22 -61.3(3) . . . . ? K1 N4 C21 C22 177.78(15) . . . . ? N4 C21 C22 C23 174.2(2) . . . . ? C26 C21 C22 C23 -59.1(3) . . . . ? C21 C22 C23 C24 56.7(3) . . . . ? C22 C23 C24 C25 -55.1(3) . . . . ? C23 C24 C25 C26 58.0(3) . . . . ? C28 N5 C26 C21 -81.6(2) . . . . ? C27 N5 C26 C21 156.10(17) . . . . ? K1 N5 C26 C21 16.7(2) . . . . ? C28 N5 C26 C25 42.7(2) . . . . ? C27 N5 C26 C25 -79.6(2) . . . . ? K1 N5 C26 C25 141.04(15) . . . . ? N4 C21 C26 N5 -45.6(2) . . . . ? C22 C21 C26 N5 -173.41(17) . . . . ? N4 C21 C26 C25 -172.72(17) . . . . ? C22 C21 C26 C25 59.4(2) . . . . ? C24 C25 C26 N5 172.5(2) . . . . ? C24 C25 C26 C21 -60.3(3) . . . . ? C48 N9 C49 C50 56.4(3) . . . . ? C47 N9 C49 C50 -66.6(2) . . . . ? K2 N9 C49 C50 163.63(14) . . . . ? C48 N9 C49 C54 -69.9(2) . . . . ? C47 N9 C49 C54 167.13(19) . . . . ? K2 N9 C49 C54 37.4(2) . . . . ? N9 C49 C50 C51 175.51(19) . . . . ? C54 C49 C50 C51 -57.0(3) . . . . ? C49 C50 C51 C52 58.6(3) . . . . ? C50 C51 C52 C53 -57.5(3) . . . . ? C51 C52 C53 C54 58.1(3) . . . . ? C55 N10 C54 C49 158.69(19) . . . . ? C56 N10 C54 C49 -76.8(2) . . . . ? K2 N10 C54 C49 38.8(2) . . . . ? C55 N10 C54 C53 -76.2(2) . . . . ? C56 N10 C54 C53 48.3(2) . . . . ? K2 N10 C54 C53 163.95(14) . . . . ? N9 C49 C54 N10 -50.5(2) . . . . ? C50 C49 C54 N10 -179.13(18) . . . . ? N9 C49 C54 C53 -178.01(17) . . . . ? C50 C49 C54 C53 53.4(2) . . . . ? C52 C53 C54 N10 177.15(19) . . . . ? C52 C53 C54 C49 -56.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.893 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.345 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.044 #===END