# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_complex1 _database_code_depnum_ccdc_archive 'CCDC 874948' #TrackingRef 'complexes 1-4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H124 N8 Nd2 Si8' _chemical_formula_sum 'C64 H124 N8 Nd2 Si8' _chemical_formula_weight 1518.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7093(12) _cell_length_b 12.6706(17) _cell_length_c 17.136(2) _cell_angle_alpha 82.717(9) _cell_angle_beta 81.736(9) _cell_angle_gamma 82.820(9) _cell_volume 2057.1(5) _cell_formula_units_Z 1 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8619 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.6 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 796 _exptl_absorpt_coefficient_mu 1.402 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.507 _exptl_absorpt_correction_T_max 0.869 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16749 _diffrn_reflns_av_R_equivalents 0.0477 _diffrn_reflns_av_sigmaI/netI 0.0747 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7604 _reflns_number_gt 6051 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0622P)^2^+2.9918P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7604 _refine_ls_number_parameters 377 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0818 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1511 _refine_ls_wR_factor_gt 0.1362 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _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 Nd1 Nd 0.31587(4) 0.33000(3) 0.75288(2) 0.04225(14) Uani 1 1 d . . . Si1 Si 0.0675(2) 0.50663(17) 0.68290(13) 0.0554(5) Uani 1 1 d . . . Si2 Si 0.2609(2) 0.61276(16) 0.76331(14) 0.0609(6) Uani 1 1 d . . . Si3 Si 0.5539(2) 0.24453(17) 0.89320(12) 0.0525(5) Uani 1 1 d . . . Si4 Si 0.2555(2) 0.31657(16) 0.95550(12) 0.0533(5) Uani 1 1 d . . . N1 N 0.2932(5) 0.1567(4) 0.7055(3) 0.0414(12) Uani 1 1 d . . . N2 N 0.4658(6) 0.3355(4) 0.6279(3) 0.0462(13) Uani 1 1 d . . . N3 N 0.2080(5) 0.5022(4) 0.7327(3) 0.0468(13) Uani 1 1 d . . . N4 N 0.3838(5) 0.2956(4) 0.8783(3) 0.0460(13) Uani 1 1 d . . . C1 C 0.4473(8) -0.0161(5) 0.7071(5) 0.0573(19) Uani 1 1 d . . . H1A H 0.3674 -0.0458 0.7390 0.086 Uiso 1 1 calc R . . H1B H 0.5305 -0.0389 0.7328 0.086 Uiso 1 1 calc R . . H1C H 0.4607 -0.0411 0.6550 0.086 Uiso 1 1 calc R . . C2 C 0.4213(6) 0.1054(5) 0.6985(3) 0.0408(14) Uani 1 1 d . . . C3 C 0.5439(7) 0.1567(5) 0.6817(4) 0.0481(16) Uani 1 1 d . . . H3 H 0.6214 0.1214 0.7051 0.058 Uiso 1 1 calc R . . C4 C 0.5660(7) 0.2531(6) 0.6350(4) 0.0507(17) Uani 1 1 d . . . C5 C 0.7136(8) 0.2632(7) 0.5923(5) 0.072(2) Uani 1 1 d . . . H5A H 0.7188 0.2463 0.5383 0.108 Uiso 1 1 calc R . . H5B H 0.7801 0.2139 0.6199 0.108 Uiso 1 1 calc R . . H5C H 0.7359 0.3359 0.5917 0.108 Uiso 1 1 calc R . . C6 C 0.1776(7) 0.0967(5) 0.6991(4) 0.0457(15) Uani 1 1 d . . . C7 C 0.0964(7) 0.0561(5) 0.7683(4) 0.0467(16) Uani 1 1 d . . . C8 C -0.0056(11) 0.0028(6) 0.7546(5) 0.075(3) Uani 1 1 d . . . H8 H -0.0588 -0.0278 0.8002 0.090 Uiso 1 1 calc R . . C9 C -0.0435(9) -0.0138(7) 0.6856(6) 0.077(2) Uani 1 1 d . . . H9 H -0.1199 -0.0515 0.6832 0.092 Uiso 1 1 calc R . . C10 C 0.0370(9) 0.0282(7) 0.6174(5) 0.076(2) Uani 1 1 d . . . H10 H 0.0153 0.0190 0.5672 0.091 Uiso 1 1 calc R . . C11 C 0.1496(7) 0.0840(6) 0.6233(4) 0.0579(19) Uani 1 1 d . . . C12 C 0.1221(7) 0.0665(6) 0.8504(4) 0.0497(16) Uani 1 1 d . . . H12 H 0.1813 0.1254 0.8472 0.060 Uiso 1 1 calc R . . C13 C -0.0132(8) 0.0956(6) 0.9042(5) 0.0616(19) Uani 1 1 d . . . H13A H -0.0659 0.1573 0.8788 0.092 Uiso 1 1 calc R . . H13B H 0.0090 0.1124 0.9543 0.092 Uiso 1 1 calc R . . H13C H -0.0687 0.0356 0.9136 0.092 Uiso 1 1 calc R . . C14 C 0.1993(9) -0.0336(7) 0.8892(5) 0.077(3) Uani 1 1 d . . . H14A H 0.1463 -0.0939 0.8904 0.116 Uiso 1 1 calc R . . H14B H 0.2102 -0.0231 0.9430 0.116 Uiso 1 1 calc R . . H14C H 0.2909 -0.0479 0.8591 0.116 Uiso 1 1 calc R . . C15 C 0.2352(13) 0.1307(12) 0.5481(6) 0.118(2) Uani 1 1 d . . . H15 H 0.3070 0.1705 0.5632 0.142 Uiso 1 1 calc R . . C16 C 0.1499(12) 0.2036(11) 0.4943(6) 0.118(2) Uani 1 1 d . . . H16A H 0.0746 0.1671 0.4825 0.177 Uiso 1 1 calc R . . H16B H 0.2085 0.2246 0.4455 0.177 Uiso 1 1 calc R . . H16C H 0.1108 0.2668 0.5199 0.177 Uiso 1 1 calc R . . C17 C 0.3101(12) 0.0355(11) 0.5033(6) 0.118(2) Uani 1 1 d . . . H17A H 0.2428 -0.0135 0.4994 0.177 Uiso 1 1 calc R . . H17B H 0.3839 -0.0019 0.5322 0.177 Uiso 1 1 calc R . . H17C H 0.3501 0.0625 0.4505 0.177 Uiso 1 1 calc R . . C18 C 0.4852(7) 0.4187(5) 0.5637(4) 0.0470(16) Uani 1 1 d . . . C19 C 0.4622(9) 0.4039(7) 0.4896(5) 0.070(2) Uani 1 1 d . . . H19 H 0.4342 0.3384 0.4811 0.084 Uiso 1 1 calc R . . C20 C 0.4789(9) 0.4831(6) 0.4261(4) 0.065(2) Uani 1 1 d . . . H20 H 0.4655 0.4691 0.3753 0.078 Uiso 1 1 calc R . . C21 C 0.0993(11) 0.5615(9) 0.5773(6) 0.098(3) Uani 1 1 d . . . H21A H 0.1081 0.6375 0.5737 0.148 Uiso 1 1 calc R . . H21B H 0.0215 0.5508 0.5505 0.148 Uiso 1 1 calc R . . H21C H 0.1850 0.5251 0.5523 0.148 Uiso 1 1 calc R . . C22 C -0.0977(9) 0.5790(9) 0.7293(7) 0.100(3) Uani 1 1 d . . . H22A H -0.1244 0.5436 0.7820 0.150 Uiso 1 1 calc R . . H22B H -0.1717 0.5786 0.6969 0.150 Uiso 1 1 calc R . . H22C H -0.0827 0.6523 0.7332 0.150 Uiso 1 1 calc R . . C23 C 0.0337(9) 0.3633(7) 0.6820(6) 0.079(3) Uani 1 1 d . . . H23A H 0.1087 0.3275 0.6478 0.119 Uiso 1 1 calc R . . H23B H -0.0547 0.3619 0.6623 0.119 Uiso 1 1 calc R . . H23C H 0.0299 0.3269 0.7355 0.119 Uiso 1 1 calc R . . C24 C 0.2739(12) 0.7283(7) 0.6827(7) 0.102(3) Uani 1 1 d . . . H24A H 0.3340 0.7047 0.6364 0.153 Uiso 1 1 calc R . . H24B H 0.3130 0.7856 0.7015 0.153 Uiso 1 1 calc R . . H24C H 0.1813 0.7539 0.6686 0.153 Uiso 1 1 calc R . . C25 C 0.4356(9) 0.5765(8) 0.7990(6) 0.083(3) Uani 1 1 d . . . H25A H 0.4356 0.5090 0.8327 0.124 Uiso 1 1 calc R . . H25B H 0.4543 0.6320 0.8290 0.124 Uiso 1 1 calc R . . H25C H 0.5076 0.5699 0.7538 0.124 Uiso 1 1 calc R . . C26 C 0.1389(11) 0.6654(8) 0.8481(6) 0.098(3) Uani 1 1 d . . . H26A H 0.0512 0.6964 0.8297 0.147 Uiso 1 1 calc R . . H26B H 0.1809 0.7198 0.8688 0.147 Uiso 1 1 calc R . . H26C H 0.1215 0.6073 0.8896 0.147 Uiso 1 1 calc R . . C27 C 0.6812(8) 0.3066(7) 0.8117(5) 0.075(2) Uani 1 1 d . . . H27A H 0.6371 0.3246 0.7637 0.113 Uiso 1 1 calc R . . H27B H 0.7637 0.2560 0.8017 0.113 Uiso 1 1 calc R . . H27C H 0.7082 0.3709 0.8278 0.113 Uiso 1 1 calc R . . C28 C 0.5805(8) 0.0952(6) 0.8943(5) 0.065(2) Uani 1 1 d . . . H28A H 0.5273 0.0626 0.9415 0.097 Uiso 1 1 calc R . . H28B H 0.6792 0.0704 0.8945 0.097 Uiso 1 1 calc R . . H28C H 0.5490 0.0754 0.8475 0.097 Uiso 1 1 calc R . . C29 C 0.6086(10) 0.2744(8) 0.9880(5) 0.086(3) Uani 1 1 d . . . H29A H 0.5974 0.3512 0.9900 0.129 Uiso 1 1 calc R . . H29B H 0.7059 0.2469 0.9902 0.129 Uiso 1 1 calc R . . H29C H 0.5507 0.2406 1.0327 0.129 Uiso 1 1 calc R . . C30 C 0.2760(11) 0.4272(7) 1.0135(5) 0.086(3) Uani 1 1 d . . . H30A H 0.3521 0.4053 1.0451 0.129 Uiso 1 1 calc R . . H30B H 0.1899 0.4436 1.0482 0.129 Uiso 1 1 calc R . . H30C H 0.2969 0.4902 0.9774 0.129 Uiso 1 1 calc R . . C31 C 0.2363(9) 0.1961(7) 1.0299(5) 0.075(2) Uani 1 1 d . . . H31A H 0.2298 0.1345 1.0028 0.113 Uiso 1 1 calc R . . H31B H 0.1521 0.2088 1.0670 0.113 Uiso 1 1 calc R . . H31C H 0.3171 0.1825 1.0586 0.113 Uiso 1 1 calc R . . C32 C 0.0852(8) 0.3533(6) 0.9134(5) 0.065(2) Uani 1 1 d . . . H32A H 0.0871 0.4222 0.8815 0.098 Uiso 1 1 calc R . . H32B H 0.0087 0.3574 0.9564 0.098 Uiso 1 1 calc R . . H32C H 0.0721 0.2993 0.8805 0.098 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 Nd1 0.0435(2) 0.0470(2) 0.0368(2) -0.00463(15) -0.00445(15) -0.00810(15) Si1 0.0437(10) 0.0618(12) 0.0592(13) -0.0007(10) -0.0079(9) -0.0043(9) Si2 0.0781(14) 0.0432(11) 0.0637(14) -0.0087(10) -0.0069(11) -0.0144(10) Si3 0.0505(11) 0.0592(12) 0.0497(11) 0.0003(10) -0.0161(9) -0.0087(9) Si4 0.0648(12) 0.0537(12) 0.0394(11) -0.0053(9) -0.0021(9) -0.0043(10) N1 0.041(3) 0.052(3) 0.032(3) -0.009(2) 0.002(2) -0.015(2) N2 0.050(3) 0.050(3) 0.037(3) 0.001(2) 0.003(2) -0.014(3) N3 0.048(3) 0.040(3) 0.050(3) -0.004(3) -0.005(3) 0.000(2) N4 0.049(3) 0.054(3) 0.036(3) -0.008(3) -0.007(2) -0.004(3) C1 0.059(4) 0.041(4) 0.070(5) -0.004(4) -0.001(4) -0.007(3) C2 0.044(3) 0.049(4) 0.030(3) -0.004(3) 0.001(3) -0.012(3) C3 0.040(3) 0.049(4) 0.054(4) 0.003(3) -0.005(3) -0.008(3) C4 0.044(4) 0.057(4) 0.050(4) -0.005(3) -0.001(3) -0.009(3) C5 0.047(4) 0.087(6) 0.076(6) 0.005(5) 0.006(4) -0.013(4) C6 0.043(3) 0.048(4) 0.048(4) -0.009(3) -0.009(3) -0.007(3) C7 0.042(3) 0.050(4) 0.048(4) -0.003(3) -0.002(3) -0.014(3) C8 0.137(8) 0.043(4) 0.055(5) -0.011(4) -0.049(5) 0.005(5) C9 0.060(5) 0.079(6) 0.095(7) -0.020(5) 0.002(5) -0.028(4) C10 0.077(6) 0.098(7) 0.067(6) -0.037(5) -0.023(5) -0.021(5) C11 0.052(4) 0.079(5) 0.046(4) -0.017(4) -0.003(3) -0.017(4) C12 0.046(4) 0.058(4) 0.045(4) -0.004(3) 0.001(3) -0.014(3) C13 0.057(4) 0.067(5) 0.057(5) -0.008(4) 0.006(4) -0.006(4) C14 0.067(5) 0.092(6) 0.064(5) -0.002(5) -0.008(4) 0.019(5) C15 0.115(5) 0.183(8) 0.057(4) -0.015(4) -0.003(3) -0.027(5) C16 0.115(5) 0.183(8) 0.057(4) -0.015(4) -0.003(3) -0.027(5) C17 0.115(5) 0.183(8) 0.057(4) -0.015(4) -0.003(3) -0.027(5) C18 0.048(4) 0.049(4) 0.042(4) -0.003(3) 0.007(3) -0.016(3) C19 0.098(6) 0.065(5) 0.050(5) -0.005(4) -0.005(4) -0.032(5) C20 0.094(6) 0.066(5) 0.039(4) 0.003(4) -0.013(4) -0.033(4) C21 0.093(7) 0.134(9) 0.071(6) 0.008(6) -0.033(5) -0.018(6) C22 0.063(5) 0.106(8) 0.129(9) -0.031(7) -0.012(6) 0.018(5) C23 0.059(5) 0.080(6) 0.107(7) -0.023(5) -0.027(5) -0.011(4) C24 0.140(9) 0.055(5) 0.114(9) 0.008(5) -0.024(7) -0.035(6) C25 0.084(6) 0.087(6) 0.087(7) -0.021(5) -0.013(5) -0.034(5) C26 0.115(8) 0.074(6) 0.110(8) -0.046(6) -0.002(7) -0.012(6) C27 0.048(4) 0.094(6) 0.083(6) 0.010(5) -0.012(4) -0.023(4) C28 0.065(5) 0.059(5) 0.068(5) 0.007(4) -0.017(4) -0.003(4) C29 0.089(6) 0.107(7) 0.072(6) -0.016(5) -0.040(5) -0.007(6) C30 0.123(8) 0.077(6) 0.060(6) -0.027(5) -0.005(5) -0.005(6) C31 0.079(6) 0.079(6) 0.058(5) 0.011(4) 0.005(4) -0.006(5) C32 0.062(5) 0.063(5) 0.065(5) 0.001(4) 0.004(4) -0.008(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 Nd1 N3 2.306(5) . ? Nd1 N4 2.312(5) . ? Nd1 N2 2.408(5) . ? Nd1 N1 2.480(5) . ? Nd1 C4 3.070(7) . ? Nd1 Si1 3.326(2) . ? Nd1 Si4 3.423(2) . ? Si1 N3 1.702(6) . ? Si1 C21 1.852(10) . ? Si1 C22 1.870(9) . ? Si1 C23 1.888(9) . ? Si2 N3 1.716(6) . ? Si2 C25 1.869(9) . ? Si2 C26 1.874(10) . ? Si2 C24 1.884(9) . ? Si3 N4 1.739(6) . ? Si3 C29 1.875(8) . ? Si3 C28 1.875(8) . ? Si3 C27 1.889(8) . ? Si4 N4 1.704(6) . ? Si4 C30 1.864(8) . ? Si4 C31 1.871(8) . ? Si4 C32 1.880(8) . ? N1 C2 1.326(8) . ? N1 C6 1.456(8) . ? N2 C4 1.341(9) . ? N2 C18 1.433(8) . ? C1 C2 1.521(9) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.403(8) . ? C3 C4 1.396(9) . ? C3 H3 0.9400 . ? C4 C5 1.525(9) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C11 1.396(9) . ? C6 C7 1.404(9) . ? C7 C8 1.328(10) . ? C7 C12 1.489(9) . ? C8 C9 1.337(11) . ? C8 H8 0.9400 . ? C9 C10 1.394(12) . ? C9 H9 0.9400 . ? C10 C11 1.396(10) . ? C10 H10 0.9400 . ? C11 C15 1.524(13) . ? C12 C14 1.518(10) . ? C12 C13 1.526(9) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C16 1.484(16) . ? C15 C17 1.559(17) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.361(10) . ? C18 C20 1.372(10) 2_666 ? C19 C20 1.389(10) . ? C19 H19 0.9400 . ? C20 C18 1.372(10) 2_666 ? C20 H20 0.9400 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 H21C 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 H23C 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 H24C 0.9700 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 H25C 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 H26C 0.9700 . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C27 H27C 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 H28C 0.9700 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 H29C 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 H32C 0.9700 . ? 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 Nd1 N4 110.8(2) . . ? N3 Nd1 N2 96.11(19) . . ? N4 Nd1 N2 127.14(19) . . ? N3 Nd1 N1 135.05(18) . . ? N4 Nd1 N1 108.31(18) . . ? N2 Nd1 N1 76.93(17) . . ? N3 Nd1 C4 119.76(19) . . ? N4 Nd1 C4 107.40(19) . . ? N2 Nd1 C4 24.77(18) . . ? N1 Nd1 C4 66.40(17) . . ? N3 Nd1 Si1 28.48(14) . . ? N4 Nd1 Si1 130.67(14) . . ? N2 Nd1 Si1 93.78(14) . . ? N1 Nd1 Si1 106.82(13) . . ? C4 Nd1 Si1 117.95(14) . . ? N3 Nd1 Si4 94.50(14) . . ? N4 Nd1 Si4 26.55(14) . . ? N2 Nd1 Si4 153.09(14) . . ? N1 Nd1 Si4 111.72(12) . . ? C4 Nd1 Si4 133.65(14) . . ? Si1 Nd1 Si4 107.03(5) . . ? N3 Si1 C21 113.9(4) . . ? N3 Si1 C22 114.9(4) . . ? C21 Si1 C22 108.3(5) . . ? N3 Si1 C23 106.4(3) . . ? C21 Si1 C23 105.5(5) . . ? C22 Si1 C23 107.2(4) . . ? N3 Si1 Nd1 40.26(18) . . ? C21 Si1 Nd1 117.2(4) . . ? C22 Si1 Nd1 134.1(4) . . ? C23 Si1 Nd1 66.9(3) . . ? N3 Si2 C25 109.4(4) . . ? N3 Si2 C26 112.8(4) . . ? C25 Si2 C26 106.6(5) . . ? N3 Si2 C24 113.1(4) . . ? C25 Si2 C24 108.7(5) . . ? C26 Si2 C24 106.0(5) . . ? N4 Si3 C29 114.8(4) . . ? N4 Si3 C28 111.5(3) . . ? C29 Si3 C28 106.3(4) . . ? N4 Si3 C27 109.4(3) . . ? C29 Si3 C27 105.2(4) . . ? C28 Si3 C27 109.3(4) . . ? N4 Si4 C30 115.3(4) . . ? N4 Si4 C31 113.4(3) . . ? C30 Si4 C31 105.6(4) . . ? N4 Si4 C32 107.6(3) . . ? C30 Si4 C32 106.6(4) . . ? C31 Si4 C32 108.0(4) . . ? N4 Si4 Nd1 37.32(18) . . ? C30 Si4 Nd1 124.4(3) . . ? C31 Si4 Nd1 128.8(3) . . ? C32 Si4 Nd1 70.4(3) . . ? C2 N1 C6 117.6(5) . . ? C2 N1 Nd1 105.6(4) . . ? C6 N1 Nd1 135.5(4) . . ? C4 N2 C18 119.2(5) . . ? C4 N2 Nd1 106.4(4) . . ? C18 N2 Nd1 132.1(4) . . ? Si1 N3 Si2 123.7(3) . . ? Si1 N3 Nd1 111.3(3) . . ? Si2 N3 Nd1 125.1(3) . . ? Si4 N4 Si3 122.0(3) . . ? Si4 N4 Nd1 116.1(3) . . ? Si3 N4 Nd1 121.8(3) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 123.9(6) . . ? N1 C2 C1 122.1(6) . . ? C3 C2 C1 114.0(6) . . ? C4 C3 C2 128.6(6) . . ? C4 C3 H3 115.7 . . ? C2 C3 H3 115.7 . . ? N2 C4 C3 123.2(6) . . ? N2 C4 C5 120.0(6) . . ? C3 C4 C5 116.8(6) . . ? N2 C4 Nd1 48.8(3) . . ? C3 C4 Nd1 80.1(4) . . ? C5 C4 Nd1 150.7(5) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C11 C6 C7 122.3(6) . . ? C11 C6 N1 118.2(6) . . ? C7 C6 N1 119.5(6) . . ? C8 C7 C6 113.8(7) . . ? C8 C7 C12 121.5(6) . . ? C6 C7 C12 124.6(6) . . ? C7 C8 C9 129.4(9) . . ? C7 C8 H8 115.3 . . ? C9 C8 H8 115.3 . . ? C8 C9 C10 116.0(8) . . ? C8 C9 H9 122.0 . . ? C10 C9 H9 122.0 . . ? C9 C10 C11 120.4(8) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C6 118.0(7) . . ? C10 C11 C15 119.7(8) . . ? C6 C11 C15 122.3(7) . . ? C7 C12 C14 113.2(6) . . ? C7 C12 C13 112.1(6) . . ? C14 C12 C13 108.7(6) . . ? C7 C12 H12 107.5 . . ? C14 C12 H12 107.5 . . ? C13 C12 H12 107.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C11 113.6(10) . . ? C16 C15 C17 109.0(9) . . ? C11 C15 C17 107.7(10) . . ? C16 C15 H15 108.8 . . ? C11 C15 H15 108.8 . . ? C17 C15 H15 108.8 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C20 117.0(6) . 2_666 ? C19 C18 N2 120.2(6) . . ? C20 C18 N2 122.7(6) 2_666 . ? C18 C19 C20 121.8(7) . . ? C18 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C18 C20 C19 121.1(7) 2_666 . ? C18 C20 H20 119.5 2_666 . ? C19 C20 H20 119.5 . . ? Si1 C21 H21A 109.5 . . ? Si1 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si1 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si1 C22 H22A 109.5 . . ? Si1 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si1 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si1 C23 H23A 109.5 . . ? Si1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si2 C24 H24A 109.5 . . ? Si2 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? Si2 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Si2 C25 H25A 109.5 . . ? Si2 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si2 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si3 C27 H27A 109.5 . . ? Si3 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si3 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Si3 C28 H28A 109.5 . . ? Si3 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si3 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si3 C29 H29A 109.5 . . ? Si3 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? Si3 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? Si4 C30 H30A 109.5 . . ? Si4 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? Si4 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Si4 C31 H31A 109.5 . . ? Si4 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Si4 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? Si4 C32 H32A 109.5 . . ? Si4 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? Si4 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 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 N4 Nd1 Si1 N3 52.9(3) . . . . ? N2 Nd1 Si1 N3 -95.8(3) . . . . ? N1 Nd1 Si1 N3 -173.3(3) . . . . ? C4 Nd1 Si1 N3 -101.6(3) . . . . ? Si4 Nd1 Si1 N3 66.9(3) . . . . ? N3 Nd1 Si1 C21 95.6(5) . . . . ? N4 Nd1 Si1 C21 148.5(4) . . . . ? N2 Nd1 Si1 C21 -0.2(4) . . . . ? N1 Nd1 Si1 C21 -77.7(4) . . . . ? C4 Nd1 Si1 C21 -6.0(4) . . . . ? Si4 Nd1 Si1 C21 162.5(4) . . . . ? N3 Nd1 Si1 C22 -76.3(6) . . . . ? N4 Nd1 Si1 C22 -23.4(5) . . . . ? N2 Nd1 Si1 C22 -172.1(5) . . . . ? N1 Nd1 Si1 C22 110.4(5) . . . . ? C4 Nd1 Si1 C22 -177.8(5) . . . . ? Si4 Nd1 Si1 C22 -9.4(5) . . . . ? N3 Nd1 Si1 C23 -168.2(5) . . . . ? N4 Nd1 Si1 C23 -115.4(4) . . . . ? N2 Nd1 Si1 C23 95.9(4) . . . . ? N1 Nd1 Si1 C23 18.5(4) . . . . ? C4 Nd1 Si1 C23 90.2(4) . . . . ? Si4 Nd1 Si1 C23 -101.3(3) . . . . ? N3 Nd1 Si4 N4 -129.6(3) . . . . ? N2 Nd1 Si4 N4 -16.6(4) . . . . ? N1 Nd1 Si4 N4 87.7(3) . . . . ? C4 Nd1 Si4 N4 10.1(4) . . . . ? Si1 Nd1 Si4 N4 -155.7(3) . . . . ? N3 Nd1 Si4 C30 -42.2(4) . . . . ? N4 Nd1 Si4 C30 87.5(5) . . . . ? N2 Nd1 Si4 C30 70.8(5) . . . . ? N1 Nd1 Si4 C30 175.1(4) . . . . ? C4 Nd1 Si4 C30 97.6(4) . . . . ? Si1 Nd1 Si4 C30 -68.3(4) . . . . ? N3 Nd1 Si4 C31 152.7(4) . . . . ? N4 Nd1 Si4 C31 -77.7(5) . . . . ? N2 Nd1 Si4 C31 -94.3(5) . . . . ? N1 Nd1 Si4 C31 10.0(4) . . . . ? C4 Nd1 Si4 C31 -67.6(4) . . . . ? Si1 Nd1 Si4 C31 126.6(4) . . . . ? N3 Nd1 Si4 C32 54.9(3) . . . . ? N4 Nd1 Si4 C32 -175.5(4) . . . . ? N2 Nd1 Si4 C32 167.9(4) . . . . ? N1 Nd1 Si4 C32 -87.8(3) . . . . ? C4 Nd1 Si4 C32 -165.3(3) . . . . ? Si1 Nd1 Si4 C32 28.8(3) . . . . ? N3 Nd1 N1 C2 145.8(4) . . . . ? N4 Nd1 N1 C2 -64.9(4) . . . . ? N2 Nd1 N1 C2 60.2(4) . . . . ? C4 Nd1 N1 C2 36.5(4) . . . . ? Si1 Nd1 N1 C2 150.3(4) . . . . ? Si4 Nd1 N1 C2 -93.0(4) . . . . ? N3 Nd1 N1 C6 -47.7(6) . . . . ? N4 Nd1 N1 C6 101.6(6) . . . . ? N2 Nd1 N1 C6 -133.2(6) . . . . ? C4 Nd1 N1 C6 -156.9(6) . . . . ? Si1 Nd1 N1 C6 -43.2(6) . . . . ? Si4 Nd1 N1 C6 73.6(6) . . . . ? N3 Nd1 N2 C4 163.6(4) . . . . ? N4 Nd1 N2 C4 41.8(5) . . . . ? N1 Nd1 N2 C4 -61.5(4) . . . . ? Si1 Nd1 N2 C4 -167.9(4) . . . . ? Si4 Nd1 N2 C4 51.0(6) . . . . ? N3 Nd1 N2 C18 1.8(6) . . . . ? N4 Nd1 N2 C18 -120.1(5) . . . . ? N1 Nd1 N2 C18 136.7(6) . . . . ? C4 Nd1 N2 C18 -161.8(8) . . . . ? Si1 Nd1 N2 C18 30.3(5) . . . . ? Si4 Nd1 N2 C18 -110.8(6) . . . . ? C21 Si1 N3 Si2 75.4(6) . . . . ? C22 Si1 N3 Si2 -50.4(6) . . . . ? C23 Si1 N3 Si2 -168.8(4) . . . . ? Nd1 Si1 N3 Si2 179.9(6) . . . . ? C21 Si1 N3 Nd1 -104.5(5) . . . . ? C22 Si1 N3 Nd1 129.7(4) . . . . ? C23 Si1 N3 Nd1 11.3(4) . . . . ? C25 Si2 N3 Si1 -170.0(4) . . . . ? C26 Si2 N3 Si1 71.6(6) . . . . ? C24 Si2 N3 Si1 -48.6(6) . . . . ? C25 Si2 N3 Nd1 9.9(5) . . . . ? C26 Si2 N3 Nd1 -108.5(5) . . . . ? C24 Si2 N3 Nd1 131.3(5) . . . . ? N4 Nd1 N3 Si1 -139.7(3) . . . . ? N2 Nd1 N3 Si1 86.7(3) . . . . ? N1 Nd1 N3 Si1 9.1(4) . . . . ? C4 Nd1 N3 Si1 94.5(3) . . . . ? Si4 Nd1 N3 Si1 -118.1(3) . . . . ? N4 Nd1 N3 Si2 40.4(4) . . . . ? N2 Nd1 N3 Si2 -93.2(4) . . . . ? N1 Nd1 N3 Si2 -170.8(3) . . . . ? C4 Nd1 N3 Si2 -85.4(4) . . . . ? Si1 Nd1 N3 Si2 -179.9(6) . . . . ? Si4 Nd1 N3 Si2 62.0(3) . . . . ? C30 Si4 N4 Si3 69.1(5) . . . . ? C31 Si4 N4 Si3 -52.8(5) . . . . ? C32 Si4 N4 Si3 -172.2(4) . . . . ? Nd1 Si4 N4 Si3 -176.7(6) . . . . ? C30 Si4 N4 Nd1 -114.2(4) . . . . ? C31 Si4 N4 Nd1 123.9(4) . . . . ? C32 Si4 N4 Nd1 4.5(4) . . . . ? C29 Si3 N4 Si4 -27.6(6) . . . . ? C28 Si3 N4 Si4 93.3(4) . . . . ? C27 Si3 N4 Si4 -145.6(4) . . . . ? C29 Si3 N4 Nd1 155.9(4) . . . . ? C28 Si3 N4 Nd1 -83.1(4) . . . . ? C27 Si3 N4 Nd1 37.9(5) . . . . ? N3 Nd1 N4 Si4 55.2(3) . . . . ? N2 Nd1 N4 Si4 170.7(2) . . . . ? N1 Nd1 N4 Si4 -102.1(3) . . . . ? C4 Nd1 N4 Si4 -172.3(3) . . . . ? Si1 Nd1 N4 Si4 31.2(4) . . . . ? N3 Nd1 N4 Si3 -128.1(3) . . . . ? N2 Nd1 N4 Si3 -12.7(4) . . . . ? N1 Nd1 N4 Si3 74.6(3) . . . . ? C4 Nd1 N4 Si3 4.3(4) . . . . ? Si1 Nd1 N4 Si3 -152.1(2) . . . . ? Si4 Nd1 N4 Si3 176.7(6) . . . . ? C6 N1 C2 C3 161.9(6) . . . . ? Nd1 N1 C2 C3 -28.7(7) . . . . ? C6 N1 C2 C1 -17.2(9) . . . . ? Nd1 N1 C2 C1 152.2(5) . . . . ? N1 C2 C3 C4 -33.3(11) . . . . ? C1 C2 C3 C4 145.9(7) . . . . ? C18 N2 C4 C3 -163.3(6) . . . . ? Nd1 N2 C4 C3 32.1(8) . . . . ? C18 N2 C4 C5 18.2(10) . . . . ? Nd1 N2 C4 C5 -146.4(6) . . . . ? C18 N2 C4 Nd1 164.6(7) . . . . ? C2 C3 C4 N2 32.1(12) . . . . ? C2 C3 C4 C5 -149.3(8) . . . . ? C2 C3 C4 Nd1 56.0(7) . . . . ? N3 Nd1 C4 N2 -18.8(5) . . . . ? N4 Nd1 C4 N2 -146.2(4) . . . . ? N1 Nd1 C4 N2 111.0(5) . . . . ? Si1 Nd1 C4 N2 13.7(5) . . . . ? Si4 Nd1 C4 N2 -150.9(4) . . . . ? N3 Nd1 C4 C3 -172.0(4) . . . . ? N4 Nd1 C4 C3 60.6(4) . . . . ? N2 Nd1 C4 C3 -153.2(7) . . . . ? N1 Nd1 C4 C3 -42.2(4) . . . . ? Si1 Nd1 C4 C3 -139.5(4) . . . . ? Si4 Nd1 C4 C3 55.9(4) . . . . ? N3 Nd1 C4 C5 59.5(11) . . . . ? N4 Nd1 C4 C5 -67.9(11) . . . . ? N2 Nd1 C4 C5 78.3(11) . . . . ? N1 Nd1 C4 C5 -170.7(11) . . . . ? Si1 Nd1 C4 C5 92.0(10) . . . . ? Si4 Nd1 C4 C5 -72.6(11) . . . . ? C2 N1 C6 C11 -81.8(8) . . . . ? Nd1 N1 C6 C11 112.8(7) . . . . ? C2 N1 C6 C7 99.8(7) . . . . ? Nd1 N1 C6 C7 -65.6(8) . . . . ? C11 C6 C7 C8 1.8(10) . . . . ? N1 C6 C7 C8 -179.9(6) . . . . ? C11 C6 C7 C12 179.5(7) . . . . ? N1 C6 C7 C12 -2.2(10) . . . . ? C6 C7 C8 C9 -2.6(13) . . . . ? C12 C7 C8 C9 179.6(8) . . . . ? C7 C8 C9 C10 1.9(15) . . . . ? C8 C9 C10 C11 -0.1(14) . . . . ? C9 C10 C11 C6 -0.5(13) . . . . ? C9 C10 C11 C15 -179.2(9) . . . . ? C7 C6 C11 C10 -0.4(11) . . . . ? N1 C6 C11 C10 -178.7(7) . . . . ? C7 C6 C11 C15 178.3(9) . . . . ? N1 C6 C11 C15 -0.1(12) . . . . ? C8 C7 C12 C14 78.0(9) . . . . ? C6 C7 C12 C14 -99.6(8) . . . . ? C8 C7 C12 C13 -45.4(10) . . . . ? C6 C7 C12 C13 137.1(7) . . . . ? C10 C11 C15 C16 55.6(14) . . . . ? C6 C11 C15 C16 -123.0(11) . . . . ? C10 C11 C15 C17 -65.2(12) . . . . ? C6 C11 C15 C17 116.2(10) . . . . ? C4 N2 C18 C19 79.0(9) . . . . ? Nd1 N2 C18 C19 -121.0(7) . . . . ? C4 N2 C18 C20 -103.8(8) . . . 2_666 ? Nd1 N2 C18 C20 56.1(9) . . . 2_666 ? C20 C18 C19 C20 2.2(14) 2_666 . . . ? N2 C18 C19 C20 179.5(7) . . . . ? C18 C19 C20 C18 -2.3(14) . . . 2_666 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.777 _refine_diff_density_min -1.242 _refine_diff_density_rms 0.109 data_complex2 _database_code_depnum_ccdc_archive 'CCDC 874949' #TrackingRef 'complexes 1-4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H124 N8 Si8 Sm2, 2(C7 H8)' _chemical_formula_sum 'C78 H140 N8 Si8 Sm2' _chemical_formula_weight 1715.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, z+1/2' _cell_length_a 19.569(3) _cell_length_b 13.4929(13) _cell_length_c 35.129(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9275.7(18) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 24526 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3600 _exptl_absorpt_coefficient_mu 1.398 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.542 _exptl_absorpt_correction_T_max 0.819 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27156 _diffrn_reflns_av_R_equivalents 0.0566 _diffrn_reflns_av_sigmaI/netI 0.1165 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 25.50 _reflns_number_total 14571 _reflns_number_gt 11355 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0735P)^2^+27.4633P] 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 0.30(3) _refine_ls_number_reflns 14571 _refine_ls_number_parameters 811 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1015 _refine_ls_R_factor_gt 0.0802 _refine_ls_wR_factor_ref 0.1914 _refine_ls_wR_factor_gt 0.1743 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _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 Sm1 Sm 0.46634(4) 0.22418(6) 0.843690(16) 0.03289(18) Uani 1 1 d . . . Sm2 Sm 0.28118(4) -0.22510(6) 0.670460(16) 0.03282(18) Uani 1 1 d . . . Si1 Si 0.5859(2) 0.1825(3) 0.77715(12) 0.0390(9) Uani 1 1 d . . . Si2 Si 0.4659(2) 0.3101(4) 0.75016(13) 0.0407(10) Uani 1 1 d . . . Si3 Si 0.4958(2) 0.4607(3) 0.87072(13) 0.0469(11) Uani 1 1 d . . . Si4 Si 0.3534(3) 0.4007(4) 0.88982(17) 0.0467(13) Uani 1 1 d . . . Si5 Si 0.2823(2) -0.3080(4) 0.76468(13) 0.0398(10) Uani 1 1 d . . . Si6 Si 0.1626(2) -0.1830(3) 0.73654(13) 0.0413(10) Uani 1 1 d . . . Si7 Si 0.3951(3) -0.3963(4) 0.62652(17) 0.0474(13) Uani 1 1 d . . . Si8 Si 0.2550(2) -0.4635(3) 0.64517(13) 0.0446(10) Uani 1 1 d . . . N1 N 0.4867(6) 0.1093(8) 0.8955(4) 0.037(3) Uani 1 1 d . . . N2 N 0.3929(7) 0.0928(8) 0.8287(4) 0.041(3) Uani 1 1 d . . . N3 N 0.2602(7) -0.1123(10) 0.6165(3) 0.043(3) Uani 1 1 d . . . N4 N 0.3531(6) -0.0894(8) 0.6845(3) 0.037(3) Uani 1 1 d . . . N5 N 0.5146(9) 0.2442(7) 0.7834(5) 0.025(3) Uani 1 1 d . . . N6 N 0.4325(6) 0.3735(8) 0.8697(3) 0.041(3) Uani 1 1 d . . . N7 N 0.2431(9) -0.2420(8) 0.7296(5) 0.035(4) Uani 1 1 d . . . N8 N 0.3157(7) -0.3720(9) 0.6457(4) 0.042(3) Uani 1 1 d . . . C1 C 0.4220(10) 0.0680(14) 0.9550(4) 0.056(5) Uani 1 1 d . . . H1A H 0.3964 0.0066 0.9569 0.085 Uiso 1 1 calc R . . H1B H 0.3983 0.1197 0.9689 0.085 Uiso 1 1 calc R . . H1C H 0.4672 0.0585 0.9658 0.085 Uiso 1 1 calc R . . C2 C 0.4285(8) 0.0981(10) 0.9132(4) 0.039(3) Uani 1 1 d . . . C3 C 0.3600(9) 0.1019(14) 0.8963(5) 0.042(4) Uani 1 1 d . . . H3 H 0.3227 0.1152 0.9123 0.050 Uiso 1 1 calc R . . C4 C 0.3474(9) 0.0867(11) 0.8575(5) 0.053(4) Uani 1 1 d . . . C5 C 0.2745(8) 0.0468(17) 0.8499(5) 0.069(6) Uani 1 1 d . . . H5A H 0.2553 0.0797 0.8278 0.104 Uiso 1 1 calc R . . H5B H 0.2459 0.0597 0.8719 0.104 Uiso 1 1 calc R . . H5C H 0.2765 -0.0240 0.8453 0.104 Uiso 1 1 calc R . . C6 C 0.5462(7) 0.0663(10) 0.9136(4) 0.034(3) Uani 1 1 d . . . C7 C 0.5612(10) -0.0343(13) 0.9081(5) 0.049(4) Uani 1 1 d . . . C8 C 0.6153(10) -0.0787(13) 0.9253(5) 0.058(5) Uani 1 1 d . . . H8 H 0.6234 -0.1468 0.9217 0.070 Uiso 1 1 calc R . . C9 C 0.6605(9) -0.0207(16) 0.9493(5) 0.065(5) Uani 1 1 d . . . H9 H 0.6984 -0.0489 0.9617 0.078 Uiso 1 1 calc R . . C10 C 0.6450(9) 0.0761(14) 0.9527(4) 0.053(4) Uani 1 1 d . . . H10 H 0.6748 0.1143 0.9676 0.064 Uiso 1 1 calc R . . C11 C 0.5913(8) 0.1249(11) 0.9370(4) 0.041(4) Uani 1 1 d . . . C12 C 0.5157(10) -0.0982(11) 0.8824(5) 0.054(4) Uani 1 1 d . . . H12 H 0.4846 -0.0532 0.8684 0.064 Uiso 1 1 calc R . . C13 C 0.5565(11) -0.1576(12) 0.8530(5) 0.076(6) Uani 1 1 d . . . H13A H 0.5913 -0.1962 0.8659 0.114 Uiso 1 1 calc R . . H13B H 0.5780 -0.1124 0.8352 0.114 Uiso 1 1 calc R . . H13C H 0.5260 -0.2016 0.8393 0.114 Uiso 1 1 calc R . . C14 C 0.4716(12) -0.1685(18) 0.9061(7) 0.095(8) Uani 1 1 d . . . H14A H 0.5007 -0.2083 0.9224 0.142 Uiso 1 1 calc R . . H14B H 0.4459 -0.2116 0.8893 0.142 Uiso 1 1 calc R . . H14C H 0.4402 -0.1303 0.9217 0.142 Uiso 1 1 calc R . . C15 C 0.5808(15) 0.2311(15) 0.9423(8) 0.078(4) Uani 1 1 d . . . H15 H 0.5473 0.2539 0.9231 0.094 Uiso 1 1 calc R . . C16 C 0.6419(11) 0.2948(15) 0.9396(6) 0.078(4) Uani 1 1 d . . . H16A H 0.6688 0.2883 0.9627 0.117 Uiso 1 1 calc R . . H16B H 0.6280 0.3633 0.9365 0.117 Uiso 1 1 calc R . . H16C H 0.6692 0.2746 0.9179 0.117 Uiso 1 1 calc R . . C17 C 0.5495(15) 0.2518(13) 0.9835(9) 0.078(4) Uani 1 1 d . . . H17A H 0.5826 0.2334 1.0029 0.117 Uiso 1 1 calc R . . H17B H 0.5082 0.2129 0.9869 0.117 Uiso 1 1 calc R . . H17C H 0.5386 0.3217 0.9860 0.117 Uiso 1 1 calc R . . C18 C 0.3239(10) -0.0745(15) 0.5581(5) 0.066(5) Uani 1 1 d . . . H18A H 0.2811 -0.0907 0.5456 0.099 Uiso 1 1 calc R . . H18B H 0.3607 -0.1118 0.5464 0.099 Uiso 1 1 calc R . . H18C H 0.3329 -0.0041 0.5553 0.099 Uiso 1 1 calc R . . C19 C 0.3192(9) -0.1011(11) 0.6009(4) 0.045(4) Uani 1 1 d . . . C20 C 0.3811(8) -0.1104(12) 0.6217(5) 0.038(4) Uani 1 1 d . . . H20 H 0.4162 -0.1423 0.6082 0.046 Uiso 1 1 calc R . . C21 C 0.3988(8) -0.0827(10) 0.6567(4) 0.042(4) Uani 1 1 d . . . C22 C 0.4705(8) -0.0469(14) 0.6645(5) 0.055(5) Uani 1 1 d . . . H22A H 0.4687 0.0169 0.6772 0.083 Uiso 1 1 calc R . . H22B H 0.4951 -0.0403 0.6407 0.083 Uiso 1 1 calc R . . H22C H 0.4939 -0.0943 0.6807 0.083 Uiso 1 1 calc R . . C23 C 0.1996(8) -0.0742(10) 0.5984(4) 0.039(3) Uani 1 1 d . . . C24 C 0.1587(8) -0.1353(13) 0.5756(4) 0.047(4) Uani 1 1 d . . . C25 C 0.1025(9) -0.0897(13) 0.5568(5) 0.056(4) Uani 1 1 d . . . H25 H 0.0740 -0.1286 0.5413 0.067 Uiso 1 1 calc R . . C26 C 0.0883(11) 0.0120(14) 0.5608(6) 0.073(6) Uani 1 1 d . . . H26 H 0.0519 0.0412 0.5474 0.087 Uiso 1 1 calc R . . C27 C 0.1277(10) 0.0668(13) 0.5841(5) 0.056(4) Uani 1 1 d . . . H27 H 0.1154 0.1332 0.5884 0.067 Uiso 1 1 calc R . . C28 C 0.1868(10) 0.0292(11) 0.6025(5) 0.051(4) Uani 1 1 d . . . C29 C 0.1714(10) -0.2455(8) 0.5704(5) 0.031(3) Uani 1 1 d . . . H29 H 0.2000 -0.2666 0.5922 0.037 Uiso 1 1 calc R . . C30 C 0.1017(10) -0.3028(18) 0.5744(7) 0.097(8) Uani 1 1 d . . . H30A H 0.0812 -0.2874 0.5988 0.146 Uiso 1 1 calc R . . H30B H 0.1100 -0.3736 0.5727 0.146 Uiso 1 1 calc R . . H30C H 0.0710 -0.2828 0.5541 0.146 Uiso 1 1 calc R . . C31 C 0.2106(16) -0.2712(15) 0.5354(7) 0.095(9) Uani 1 1 d . . . H31A H 0.1818 -0.2619 0.5132 0.143 Uiso 1 1 calc R . . H31B H 0.2252 -0.3399 0.5368 0.143 Uiso 1 1 calc R . . H31C H 0.2504 -0.2286 0.5335 0.143 Uiso 1 1 calc R . . C32 C 0.2328(11) 0.0955(11) 0.6276(5) 0.062(5) Uani 1 1 d . . . H32 H 0.2634 0.0520 0.6425 0.075 Uiso 1 1 calc R . . C33 C 0.1874(12) 0.1554(13) 0.6561(5) 0.082(7) Uani 1 1 d . . . H33A H 0.2164 0.1873 0.6749 0.123 Uiso 1 1 calc R . . H33B H 0.1559 0.1108 0.6688 0.123 Uiso 1 1 calc R . . H33C H 0.1618 0.2055 0.6423 0.123 Uiso 1 1 calc R . . C34 C 0.2756(14) 0.1645(18) 0.6054(8) 0.108(10) Uani 1 1 d . . . H34A H 0.3030 0.1273 0.5873 0.161 Uiso 1 1 calc R . . H34B H 0.3054 0.2009 0.6224 0.161 Uiso 1 1 calc R . . H34C H 0.2465 0.2106 0.5917 0.161 Uiso 1 1 calc R . . C35 C 0.3814(8) 0.0476(10) 0.7925(5) 0.043(4) Uani 1 1 d . . . C36 C 0.3328(8) 0.0773(10) 0.7660(4) 0.044(4) Uani 1 1 d . . . H36 H 0.3047 0.1315 0.7721 0.053 Uiso 1 1 calc R . . C37 C 0.3236(8) 0.0319(12) 0.7312(4) 0.043(4) Uani 1 1 d . . . H37 H 0.2886 0.0527 0.7147 0.052 Uiso 1 1 calc R . . C38 C 0.3664(8) -0.0446(10) 0.7209(4) 0.038(3) Uani 1 1 d . . . C39 C 0.4172(8) -0.0770(12) 0.7454(4) 0.049(4) Uani 1 1 d . . . H39 H 0.4473 -0.1277 0.7380 0.058 Uiso 1 1 calc R . . C40 C 0.4230(8) -0.0331(11) 0.7814(5) 0.046(4) Uani 1 1 d . . . H40 H 0.4555 -0.0579 0.7987 0.056 Uiso 1 1 calc R . . C41 C 0.6027(9) 0.1136(12) 0.8245(5) 0.054(5) Uani 1 1 d . . . H41A H 0.6099 0.1614 0.8447 0.081 Uiso 1 1 calc R . . H41B H 0.6430 0.0723 0.8219 0.081 Uiso 1 1 calc R . . H41C H 0.5636 0.0724 0.8306 0.081 Uiso 1 1 calc R . . C42 C 0.6603(13) 0.2636(14) 0.7700(7) 0.058(6) Uani 1 1 d . . . H42A H 0.6571 0.2951 0.7452 0.088 Uiso 1 1 calc R . . H42B H 0.7018 0.2245 0.7713 0.088 Uiso 1 1 calc R . . H42C H 0.6611 0.3140 0.7897 0.088 Uiso 1 1 calc R . . C43 C 0.5813(9) 0.0862(13) 0.7383(5) 0.057(5) Uani 1 1 d . . . H43A H 0.5476 0.0365 0.7450 0.085 Uiso 1 1 calc R . . H43B H 0.6257 0.0548 0.7355 0.085 Uiso 1 1 calc R . . H43C H 0.5685 0.1176 0.7146 0.085 Uiso 1 1 calc R . . C44 C 0.3808(8) 0.3467(12) 0.7719(5) 0.055(4) Uani 1 1 d . . . H44A H 0.3567 0.2877 0.7801 0.082 Uiso 1 1 calc R . . H44B H 0.3536 0.3815 0.7530 0.082 Uiso 1 1 calc R . . H44C H 0.3887 0.3898 0.7935 0.082 Uiso 1 1 calc R . . C45 C 0.5100(11) 0.4255(13) 0.7368(6) 0.069(5) Uani 1 1 d . . . H45A H 0.5106 0.4703 0.7584 0.104 Uiso 1 1 calc R . . H45B H 0.4861 0.4565 0.7158 0.104 Uiso 1 1 calc R . . H45C H 0.5565 0.4105 0.7293 0.104 Uiso 1 1 calc R . . C46 C 0.4513(13) 0.2391(12) 0.7045(7) 0.056(5) Uani 1 1 d . . . H46A H 0.4949 0.2260 0.6924 0.083 Uiso 1 1 calc R . . H46B H 0.4228 0.2780 0.6876 0.083 Uiso 1 1 calc R . . H46C H 0.4287 0.1768 0.7102 0.083 Uiso 1 1 calc R . . C47 C 0.5784(8) 0.4059(12) 0.8532(5) 0.050(4) Uani 1 1 d . . . H47A H 0.5940 0.3558 0.8711 0.075 Uiso 1 1 calc R . . H47B H 0.6126 0.4577 0.8512 0.075 Uiso 1 1 calc R . . H47C H 0.5712 0.3758 0.8285 0.075 Uiso 1 1 calc R . . C48 C 0.5128(10) 0.5143(15) 0.9198(6) 0.072(6) Uani 1 1 d . . . H48A H 0.4762 0.5593 0.9266 0.108 Uiso 1 1 calc R . . H48B H 0.5558 0.5501 0.9195 0.108 Uiso 1 1 calc R . . H48C H 0.5152 0.4610 0.9383 0.108 Uiso 1 1 calc R . . C49 C 0.4815(9) 0.5668(12) 0.8378(6) 0.065(5) Uani 1 1 d . . . H49A H 0.4586 0.5435 0.8150 0.098 Uiso 1 1 calc R . . H49B H 0.5251 0.5959 0.8309 0.098 Uiso 1 1 calc R . . H49C H 0.4533 0.6162 0.8503 0.098 Uiso 1 1 calc R . . C50 C 0.3288(9) 0.5320(11) 0.8854(5) 0.063(5) Uani 1 1 d . . . H50A H 0.3614 0.5729 0.8990 0.095 Uiso 1 1 calc R . . H50B H 0.2836 0.5415 0.8962 0.095 Uiso 1 1 calc R . . H50C H 0.3283 0.5507 0.8588 0.095 Uiso 1 1 calc R . . C51 C 0.3494(9) 0.3623(15) 0.9407(5) 0.062(5) Uani 1 1 d . . . H51A H 0.3710 0.2981 0.9436 0.093 Uiso 1 1 calc R . . H51B H 0.3020 0.3581 0.9486 0.093 Uiso 1 1 calc R . . H51C H 0.3731 0.4107 0.9562 0.093 Uiso 1 1 calc R . . C52 C 0.2817(8) 0.3353(16) 0.8635(5) 0.062(5) Uani 1 1 d . . . H52A H 0.2667 0.3761 0.8424 0.093 Uiso 1 1 calc R . . H52B H 0.2438 0.3242 0.8808 0.093 Uiso 1 1 calc R . . H52C H 0.2980 0.2721 0.8539 0.093 Uiso 1 1 calc R . . C53 C 0.3038(14) -0.2364(13) 0.8076(7) 0.056(3) Uani 1 1 d . . . H53A H 0.3191 -0.1707 0.8003 0.084 Uiso 1 1 calc R . . H53B H 0.3398 -0.2699 0.8215 0.084 Uiso 1 1 calc R . . H53C H 0.2636 -0.2307 0.8237 0.084 Uiso 1 1 calc R . . C54 C 0.2371(10) -0.4219(12) 0.7807(5) 0.056(3) Uani 1 1 d . . . H54A H 0.1890 -0.4075 0.7840 0.084 Uiso 1 1 calc R . . H54B H 0.2563 -0.4440 0.8047 0.084 Uiso 1 1 calc R . . H54C H 0.2426 -0.4735 0.7617 0.084 Uiso 1 1 calc R . . C55 C 0.3657(9) -0.3473(12) 0.7450(5) 0.056(3) Uani 1 1 d . . . H55A H 0.3589 -0.3769 0.7201 0.084 Uiso 1 1 calc R . . H55B H 0.3865 -0.3955 0.7619 0.084 Uiso 1 1 calc R . . H55C H 0.3954 -0.2901 0.7426 0.084 Uiso 1 1 calc R . . C56 C 0.1634(10) -0.0885(15) 0.7748(5) 0.070(6) Uani 1 1 d . . . H56A H 0.1632 -0.1211 0.7994 0.105 Uiso 1 1 calc R . . H56B H 0.1232 -0.0468 0.7725 0.105 Uiso 1 1 calc R . . H56C H 0.2042 -0.0480 0.7725 0.105 Uiso 1 1 calc R . . C57 C 0.0865(12) -0.2641(14) 0.7473(8) 0.058(6) Uani 1 1 d . . . H57A H 0.0677 -0.2896 0.7237 0.087 Uiso 1 1 calc R . . H57B H 0.0520 -0.2255 0.7605 0.087 Uiso 1 1 calc R . . H57C H 0.1007 -0.3190 0.7633 0.087 Uiso 1 1 calc R . . C58 C 0.1447(7) -0.1169(12) 0.6909(4) 0.044(4) Uani 1 1 d . . . H58A H 0.1802 -0.0682 0.6863 0.065 Uiso 1 1 calc R . . H58B H 0.1008 -0.0838 0.6926 0.065 Uiso 1 1 calc R . . H58C H 0.1438 -0.1643 0.6702 0.065 Uiso 1 1 calc R . . C59 C 0.3995(11) -0.3621(16) 0.5743(4) 0.072(6) Uani 1 1 d . . . H59A H 0.3590 -0.3864 0.5614 0.108 Uiso 1 1 calc R . . H59B H 0.4398 -0.3918 0.5629 0.108 Uiso 1 1 calc R . . H59C H 0.4019 -0.2906 0.5717 0.108 Uiso 1 1 calc R . . C60 C 0.4232(10) -0.5346(13) 0.6283(6) 0.069(5) Uani 1 1 d . . . H60A H 0.4197 -0.5588 0.6542 0.103 Uiso 1 1 calc R . . H60B H 0.4702 -0.5403 0.6197 0.103 Uiso 1 1 calc R . . H60C H 0.3938 -0.5736 0.6119 0.103 Uiso 1 1 calc R . . C61 C 0.4669(9) -0.3262(14) 0.6518(6) 0.066(6) Uani 1 1 d . . . H61A H 0.4600 -0.2554 0.6489 0.100 Uiso 1 1 calc R . . H61B H 0.5106 -0.3446 0.6408 0.100 Uiso 1 1 calc R . . H61C H 0.4667 -0.3429 0.6787 0.100 Uiso 1 1 calc R . . C62 C 0.1730(8) -0.4036(13) 0.6610(5) 0.058(5) Uani 1 1 d . . . H62A H 0.1765 -0.3857 0.6877 0.086 Uiso 1 1 calc R . . H62B H 0.1355 -0.4497 0.6575 0.086 Uiso 1 1 calc R . . H62C H 0.1648 -0.3445 0.6459 0.086 Uiso 1 1 calc R . . C63 C 0.2692(9) -0.5692(11) 0.6787(5) 0.057(5) Uani 1 1 d . . . H63A H 0.3139 -0.5980 0.6741 0.086 Uiso 1 1 calc R . . H63B H 0.2343 -0.6191 0.6748 0.086 Uiso 1 1 calc R . . H63C H 0.2669 -0.5453 0.7048 0.086 Uiso 1 1 calc R . . C64 C 0.2387(11) -0.5184(14) 0.5971(5) 0.065(5) Uani 1 1 d . . . H64A H 0.2261 -0.4662 0.5794 0.097 Uiso 1 1 calc R . . H64B H 0.2018 -0.5661 0.5988 0.097 Uiso 1 1 calc R . . H64C H 0.2797 -0.5512 0.5880 0.097 Uiso 1 1 calc R . . C65 C 0.1965(13) 0.2838(17) 0.4739(6) 0.086(6) Uiso 1 1 d D . . C66 C 0.2136(13) 0.3627(16) 0.4968(7) 0.111(9) Uiso 1 1 d D . . H66 H 0.1955 0.3679 0.5215 0.133 Uiso 1 1 calc R . . C67 C 0.2578(14) 0.434(2) 0.4830(7) 0.126(9) Uiso 1 1 d D . . H67 H 0.2681 0.4899 0.4981 0.151 Uiso 1 1 calc R . . C68 C 0.2867(14) 0.4246(18) 0.4478(7) 0.114(8) Uiso 1 1 d D . . H68 H 0.3183 0.4720 0.4390 0.137 Uiso 1 1 calc R . . C69 C 0.2693(13) 0.3450(15) 0.4250(7) 0.097(7) Uiso 1 1 d D . . H69 H 0.2877 0.3403 0.4004 0.116 Uiso 1 1 calc R . . C70 C 0.2246(13) 0.2711(17) 0.4380(7) 0.086(8) Uiso 1 1 d D . . H70 H 0.2142 0.2154 0.4230 0.104 Uiso 1 1 calc R . . C71 C 0.1392(19) 0.217(2) 0.4899(10) 0.158(14) Uiso 1 1 d . . . H71A H 0.1085 0.1977 0.4695 0.238 Uiso 1 1 calc R . . H71B H 0.1139 0.2525 0.5093 0.238 Uiso 1 1 calc R . . H71C H 0.1592 0.1576 0.5011 0.238 Uiso 1 1 calc R . . C72 C 0.4512(13) 0.2038(17) 0.5358(7) 0.087(6) Uiso 1 1 d D . . C73 C 0.4733(12) 0.1103(16) 0.5241(7) 0.096(7) Uiso 1 1 d D . . H73 H 0.4556 0.0829 0.5016 0.115 Uiso 1 1 calc R . . C74 C 0.5196(13) 0.0583(18) 0.5445(7) 0.107(8) Uiso 1 1 d D . . H74 H 0.5363 -0.0020 0.5349 0.129 Uiso 1 1 calc R . . C75 C 0.5425(15) 0.0922(19) 0.5792(7) 0.125(9) Uiso 1 1 d D . . H75 H 0.5744 0.0563 0.5938 0.150 Uiso 1 1 calc R . . C76 C 0.5166(16) 0.181(2) 0.5915(9) 0.141(11) Uiso 1 1 d D . . H76 H 0.5311 0.2049 0.6154 0.169 Uiso 1 1 calc R . . C77 C 0.4704(16) 0.239(2) 0.5713(8) 0.110(12) Uiso 1 1 d D . . H77 H 0.4531 0.2986 0.5811 0.132 Uiso 1 1 calc R . . C78 C 0.411(2) 0.269(2) 0.5104(12) 0.187(16) Uiso 1 1 d . . . H78A H 0.4318 0.2692 0.4852 0.280 Uiso 1 1 calc R . . H78B H 0.4108 0.3356 0.5205 0.280 Uiso 1 1 calc R . . H78C H 0.3647 0.2442 0.5086 0.280 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 Sm1 0.0310(4) 0.0323(3) 0.0354(4) -0.0010(6) -0.0008(3) -0.0014(3) Sm2 0.0307(4) 0.0345(3) 0.0333(4) -0.0018(5) -0.0014(3) -0.0012(3) Si1 0.032(2) 0.040(2) 0.044(2) -0.0002(19) 0.0019(18) -0.0026(18) Si2 0.043(3) 0.042(2) 0.038(3) 0.006(2) -0.0025(17) 0.0014(18) Si3 0.049(3) 0.039(2) 0.052(3) -0.009(2) 0.002(2) -0.004(2) Si4 0.037(3) 0.047(3) 0.055(3) -0.001(2) 0.007(2) 0.014(2) Si5 0.043(3) 0.035(2) 0.041(3) 0.001(2) -0.0036(17) 0.0001(18) Si6 0.037(2) 0.042(2) 0.045(2) -0.0021(19) 0.0049(18) -0.0015(19) Si7 0.051(3) 0.044(3) 0.047(3) 0.000(2) 0.003(2) 0.008(2) Si8 0.046(3) 0.033(2) 0.054(3) -0.0026(19) -0.003(2) 0.0028(19) N1 0.030(6) 0.025(6) 0.054(8) -0.003(5) 0.005(6) 0.002(5) N2 0.045(8) 0.025(5) 0.052(8) -0.014(5) -0.001(6) -0.012(5) N3 0.038(7) 0.059(8) 0.031(7) 0.003(6) -0.010(6) 0.005(6) N4 0.032(6) 0.045(6) 0.033(6) 0.002(5) -0.010(5) -0.006(5) N5 0.022(6) 0.031(7) 0.022(8) -0.008(4) 0.004(6) 0.007(4) N6 0.034(7) 0.038(6) 0.051(8) 0.010(6) -0.005(6) -0.014(6) N7 0.026(8) 0.038(7) 0.040(10) -0.005(5) 0.003(7) -0.005(5) N8 0.039(7) 0.041(7) 0.045(7) -0.001(6) 0.008(6) 0.003(6) C1 0.072(13) 0.075(12) 0.022(8) 0.018(8) 0.002(8) 0.004(10) C2 0.044(9) 0.031(7) 0.043(9) -0.003(6) 0.003(7) 0.001(7) C3 0.037(9) 0.071(11) 0.017(8) -0.006(7) 0.014(6) -0.003(8) C4 0.049(10) 0.034(8) 0.076(13) 0.006(8) -0.006(9) -0.005(7) C5 0.037(9) 0.118(17) 0.052(12) -0.033(12) 0.002(8) -0.029(9) C6 0.024(7) 0.047(8) 0.031(7) 0.007(6) 0.003(6) 0.010(6) C7 0.056(11) 0.052(9) 0.041(9) 0.001(7) 0.007(8) -0.001(9) C8 0.055(11) 0.050(9) 0.069(12) 0.016(8) 0.006(9) 0.008(8) C9 0.044(10) 0.092(14) 0.059(11) -0.006(10) -0.007(9) 0.036(10) C10 0.050(10) 0.077(12) 0.033(8) 0.008(8) -0.010(7) -0.015(9) C11 0.053(10) 0.033(7) 0.039(9) 0.003(6) -0.013(7) 0.011(7) C12 0.068(12) 0.039(8) 0.053(10) 0.003(7) -0.004(9) 0.005(8) C13 0.099(16) 0.046(9) 0.082(14) -0.017(9) 0.007(12) 0.023(10) C14 0.093(19) 0.084(17) 0.11(2) 0.002(15) 0.023(13) -0.014(13) C15 0.087(10) 0.055(6) 0.092(10) -0.027(6) -0.028(8) 0.003(6) C16 0.087(10) 0.055(6) 0.092(10) -0.027(6) -0.028(8) 0.003(6) C17 0.087(10) 0.055(6) 0.092(10) -0.027(6) -0.028(8) 0.003(6) C18 0.055(12) 0.099(15) 0.044(10) -0.009(10) 0.009(9) -0.006(11) C19 0.054(10) 0.045(8) 0.036(8) -0.018(7) -0.015(7) 0.017(8) C20 0.030(8) 0.037(8) 0.048(10) -0.015(7) 0.021(7) 0.003(7) C21 0.051(9) 0.030(7) 0.044(10) -0.010(6) 0.008(8) -0.007(7) C22 0.054(11) 0.072(12) 0.040(10) 0.009(9) 0.014(8) -0.005(8) C23 0.048(9) 0.043(8) 0.025(7) -0.002(6) -0.007(6) 0.002(7) C24 0.044(9) 0.062(10) 0.036(9) 0.015(8) 0.004(7) -0.006(8) C25 0.040(9) 0.056(10) 0.072(12) -0.007(9) -0.013(8) 0.003(8) C26 0.068(13) 0.058(11) 0.092(15) 0.027(11) -0.013(11) 0.016(10) C27 0.061(11) 0.052(9) 0.056(10) 0.016(8) -0.011(9) 0.009(9) C28 0.061(11) 0.034(8) 0.058(10) 0.020(7) -0.004(9) 0.010(8) C29 0.048(9) 0.025(6) 0.020(7) -0.005(5) 0.006(6) -0.005(6) C30 0.048(11) 0.096(15) 0.15(2) 0.036(14) -0.056(13) -0.034(11) C31 0.15(3) 0.077(13) 0.059(14) 0.012(11) 0.016(14) 0.048(16) C32 0.095(16) 0.033(8) 0.059(11) -0.005(7) -0.006(10) 0.006(9) C33 0.13(2) 0.042(9) 0.075(13) -0.009(9) 0.001(12) -0.012(11) C34 0.12(2) 0.082(17) 0.12(2) -0.014(16) 0.020(16) -0.058(16) C35 0.031(8) 0.035(7) 0.065(11) -0.006(7) 0.006(7) -0.009(6) C36 0.052(10) 0.033(7) 0.047(9) -0.012(6) -0.023(8) 0.009(7) C37 0.033(8) 0.063(10) 0.034(8) -0.015(7) -0.006(6) -0.004(7) C38 0.038(8) 0.026(6) 0.052(9) 0.000(6) 0.003(7) -0.012(6) C39 0.037(9) 0.058(10) 0.051(10) -0.009(8) 0.009(7) 0.003(8) C40 0.036(8) 0.049(9) 0.054(10) 0.014(8) -0.008(7) -0.003(7) C41 0.061(11) 0.049(9) 0.053(10) -0.014(8) -0.009(8) 0.029(9) C42 0.049(12) 0.075(12) 0.051(13) -0.017(9) 0.014(10) -0.007(10) C43 0.058(11) 0.054(10) 0.058(11) -0.034(9) 0.002(9) 0.016(9) C44 0.045(9) 0.055(9) 0.064(10) -0.017(8) -0.008(8) 0.015(8) C45 0.078(14) 0.053(10) 0.076(13) 0.022(9) -0.009(10) 0.000(9) C46 0.071(13) 0.057(10) 0.039(10) -0.013(7) -0.015(9) 0.024(9) C47 0.032(8) 0.051(9) 0.067(12) 0.006(8) -0.014(8) 0.006(7) C48 0.040(11) 0.067(12) 0.108(16) -0.037(12) -0.017(11) -0.002(10) C49 0.059(11) 0.046(9) 0.091(15) 0.024(10) -0.008(11) -0.007(8) C50 0.063(12) 0.044(9) 0.083(13) 0.003(9) 0.031(10) 0.021(9) C51 0.047(10) 0.086(13) 0.053(11) 0.003(10) -0.006(8) 0.011(10) C52 0.033(9) 0.096(15) 0.058(11) 0.014(11) 0.008(7) 0.021(9) C53 0.066(7) 0.055(6) 0.047(6) 0.004(5) -0.002(5) -0.013(5) C54 0.066(7) 0.055(6) 0.047(6) 0.004(5) -0.002(5) -0.013(5) C55 0.066(7) 0.055(6) 0.047(6) 0.004(5) -0.002(5) -0.013(5) C56 0.061(13) 0.079(13) 0.071(13) -0.017(11) 0.029(10) 0.005(11) C57 0.031(10) 0.062(11) 0.081(17) 0.025(10) 0.010(10) -0.004(8) C58 0.027(8) 0.058(9) 0.046(9) 0.022(7) -0.004(7) -0.001(7) C59 0.089(15) 0.099(15) 0.029(9) 0.014(9) 0.026(9) 0.010(12) C60 0.065(13) 0.062(11) 0.079(13) 0.001(10) 0.023(10) 0.031(10) C61 0.055(12) 0.057(11) 0.087(15) -0.013(10) -0.018(9) 0.000(8) C62 0.047(9) 0.077(12) 0.048(11) -0.025(9) 0.019(8) -0.011(9) C63 0.065(11) 0.038(8) 0.069(14) -0.015(8) 0.015(9) -0.009(8) C64 0.074(14) 0.052(10) 0.068(13) -0.014(9) -0.024(11) 0.009(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sm1 N6 2.310(13) . ? Sm1 N5 2.334(17) . ? Sm1 N2 2.342(11) . ? Sm1 N1 2.424(12) . ? Sm1 C4 3.016(17) . ? Sm1 C2 3.066(15) . ? Sm1 Si1 3.355(4) . ? Sm1 Si3 3.380(4) . ? Sm2 N7 2.219(19) . ? Sm2 N8 2.267(12) . ? Sm2 N4 2.361(11) . ? Sm2 N3 2.467(12) . ? Sm2 C21 3.036(15) . ? Sm2 C19 3.055(17) . ? Sm2 Si6 3.331(4) . ? Sm2 Si8 3.377(4) . ? Si1 N5 1.639(15) . ? Si1 C42 1.84(2) . ? Si1 C43 1.886(15) . ? Si1 C41 1.933(17) . ? Si2 N5 1.751(16) . ? Si2 C45 1.842(18) . ? Si2 C46 1.89(2) . ? Si2 C44 1.896(16) . ? Si3 N6 1.709(12) . ? Si3 C49 1.861(17) . ? Si3 C47 1.881(16) . ? Si3 C48 1.899(19) . ? Si4 N6 1.740(14) . ? Si4 C50 1.843(16) . ? Si4 C51 1.861(18) . ? Si4 C52 1.90(2) . ? Si5 N7 1.703(18) . ? Si5 C53 1.84(2) . ? Si5 C55 1.850(19) . ? Si5 C54 1.860(16) . ? Si6 N7 1.780(17) . ? Si6 C56 1.853(18) . ? Si6 C58 1.867(14) . ? Si6 C57 1.89(2) . ? Si7 N8 1.726(13) . ? Si7 C59 1.895(16) . ? Si7 C61 1.914(18) . ? Si7 C60 1.946(17) . ? Si8 N8 1.714(13) . ? Si8 C63 1.871(17) . ? Si8 C64 1.873(18) . ? Si8 C62 1.881(17) . ? N1 C2 1.306(19) . ? N1 C6 1.448(17) . ? N2 C4 1.35(2) . ? N2 C35 1.429(18) . ? N3 C19 1.29(2) . ? N3 C23 1.438(18) . ? N4 C21 1.326(18) . ? N4 C38 1.438(17) . ? C1 C2 1.53(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.47(2) . ? C3 C4 1.40(2) . ? C3 H3 0.9400 . ? C4 C5 1.55(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C7 1.40(2) . ? C6 C11 1.44(2) . ? C7 C8 1.36(2) . ? C7 C12 1.53(2) . ? C8 C9 1.45(3) . ? C8 H8 0.9400 . ? C9 C10 1.35(2) . ? C9 H9 0.9400 . ? C10 C11 1.36(2) . ? C10 H10 0.9400 . ? C11 C15 1.46(2) . ? C12 C14 1.53(3) . ? C12 C13 1.53(2) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C16 1.48(3) . ? C15 C17 1.60(4) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.55(2) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 H18C 0.9700 . ? C19 C20 1.42(2) . ? C20 C21 1.33(2) . ? C20 H20 0.9400 . ? C21 C22 1.51(2) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 C24 1.40(2) . ? C23 C28 1.42(2) . ? C24 C25 1.42(2) . ? C24 C29 1.52(2) . ? C25 C26 1.41(2) . ? C25 H25 0.9400 . ? C26 C27 1.35(3) . ? C26 H26 0.9400 . ? C27 C28 1.42(2) . ? C27 H27 0.9400 . ? C28 C32 1.55(3) . ? C29 C31 1.49(3) . ? C29 C30 1.57(2) . ? C29 H29 0.9900 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 C34 1.47(3) . ? C32 C33 1.56(3) . ? C32 H32 0.9900 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 H33C 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C35 C36 1.39(2) . ? C35 C40 1.41(2) . ? C36 C37 1.379(19) . ? C36 H36 0.9400 . ? C37 C38 1.38(2) . ? C37 H37 0.9400 . ? C38 C39 1.39(2) . ? C39 C40 1.40(2) . ? C39 H39 0.9400 . ? C40 H40 0.9400 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 H43C 0.9700 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 H44C 0.9700 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 H45C 0.9700 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 H46C 0.9700 . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C47 H47C 0.9700 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 H48C 0.9700 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C49 H49C 0.9700 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C51 H51C 0.9700 . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C52 H52C 0.9700 . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 H53C 0.9700 . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 H54C 0.9700 . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 H55C 0.9700 . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C56 H56C 0.9700 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C58 H58C 0.9700 . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C59 H59C 0.9700 . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C60 H60C 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 H61C 0.9700 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 H62C 0.9700 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 H63C 0.9700 . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 H64C 0.9700 . ? C65 C66 1.377(17) . ? C65 C70 1.386(17) . ? C65 C71 1.55(4) . ? C66 C67 1.383(18) . ? C66 H66 0.9400 . ? C67 C68 1.368(18) . ? C67 H67 0.9400 . ? C68 C69 1.383(17) . ? C68 H68 0.9400 . ? C69 C70 1.401(17) . ? C69 H69 0.9400 . ? C70 H70 0.9400 . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C71 H71C 0.9700 . ? C72 C77 1.386(18) . ? C72 C73 1.395(17) . ? C72 C78 1.48(4) . ? C73 C74 1.352(17) . ? C73 H73 0.9400 . ? C74 C75 1.378(17) . ? C74 H74 0.9400 . ? C75 C76 1.374(18) . ? C75 H75 0.9400 . ? C76 C77 1.388(18) . ? C76 H76 0.9400 . ? C77 H77 0.9400 . ? C78 H78A 0.9700 . ? C78 H78B 0.9700 . ? C78 H78C 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N6 Sm1 N5 112.0(4) . . ? N6 Sm1 N2 125.0(4) . . ? N5 Sm1 N2 97.6(5) . . ? N6 Sm1 N1 108.0(4) . . ? N5 Sm1 N1 133.5(4) . . ? N2 Sm1 N1 77.6(4) . . ? N6 Sm1 C4 104.6(4) . . ? N5 Sm1 C4 121.9(5) . . ? N2 Sm1 C4 25.4(4) . . ? N1 Sm1 C4 67.2(4) . . ? N6 Sm1 C2 95.7(4) . . ? N5 Sm1 C2 152.1(4) . . ? N2 Sm1 C2 67.1(4) . . ? N1 Sm1 C2 24.1(4) . . ? C4 Sm1 C2 49.0(5) . . ? N6 Sm1 Si1 128.4(3) . . ? N5 Sm1 Si1 26.5(4) . . ? N2 Sm1 Si1 98.3(3) . . ? N1 Sm1 Si1 107.5(3) . . ? C4 Sm1 Si1 123.2(4) . . ? C2 Sm1 Si1 129.1(3) . . ? N6 Sm1 Si3 27.6(3) . . ? N5 Sm1 Si3 94.4(3) . . ? N2 Sm1 Si3 152.0(3) . . ? N1 Sm1 Si3 111.4(3) . . ? C4 Sm1 Si3 131.9(3) . . ? C2 Sm1 Si3 110.0(3) . . ? Si1 Sm1 Si3 103.60(11) . . ? N7 Sm2 N8 111.7(4) . . ? N7 Sm2 N4 94.8(5) . . ? N8 Sm2 N4 125.5(4) . . ? N7 Sm2 N3 136.6(5) . . ? N8 Sm2 N3 107.1(4) . . ? N4 Sm2 N3 77.4(4) . . ? N7 Sm2 C21 117.9(5) . . ? N8 Sm2 C21 105.4(4) . . ? N4 Sm2 C21 24.6(4) . . ? N3 Sm2 C21 67.3(4) . . ? N7 Sm2 C19 152.5(4) . . ? N8 Sm2 C19 95.7(4) . . ? N4 Sm2 C19 66.2(4) . . ? N3 Sm2 C19 24.1(4) . . ? C21 Sm2 C19 48.8(4) . . ? N7 Sm2 Si6 29.6(4) . . ? N8 Sm2 Si6 128.6(3) . . ? N4 Sm2 Si6 97.9(3) . . ? N3 Sm2 Si6 108.3(3) . . ? C21 Sm2 Si6 122.1(3) . . ? C19 Sm2 Si6 129.4(3) . . ? N7 Sm2 Si8 95.6(3) . . ? N8 Sm2 Si8 27.3(3) . . ? N4 Sm2 Si8 152.2(3) . . ? N3 Sm2 Si8 111.1(3) . . ? C21 Sm2 Si8 132.5(3) . . ? C19 Sm2 Si8 110.4(3) . . ? Si6 Sm2 Si8 103.91(11) . . ? N5 Si1 C42 113.0(8) . . ? N5 Si1 C43 114.0(8) . . ? C42 Si1 C43 110.4(9) . . ? N5 Si1 C41 105.8(8) . . ? C42 Si1 C41 105.6(11) . . ? C43 Si1 C41 107.3(8) . . ? N5 Si1 Sm1 39.4(6) . . ? C42 Si1 Sm1 123.2(7) . . ? C43 Si1 Sm1 125.9(6) . . ? C41 Si1 Sm1 66.4(5) . . ? N5 Si2 C45 110.1(8) . . ? N5 Si2 C46 113.0(8) . . ? C45 Si2 C46 106.5(10) . . ? N5 Si2 C44 110.0(8) . . ? C45 Si2 C44 107.0(9) . . ? C46 Si2 C44 109.9(9) . . ? N6 Si3 C49 114.1(7) . . ? N6 Si3 C47 110.2(7) . . ? C49 Si3 C47 103.2(8) . . ? N6 Si3 C48 114.1(8) . . ? C49 Si3 C48 107.3(9) . . ? C47 Si3 C48 107.2(8) . . ? N6 Si3 Sm1 38.7(4) . . ? C49 Si3 Sm1 121.7(7) . . ? C47 Si3 Sm1 71.5(5) . . ? C48 Si3 Sm1 130.1(7) . . ? N6 Si4 C50 113.7(7) . . ? N6 Si4 C51 111.6(7) . . ? C50 Si4 C51 109.7(9) . . ? N6 Si4 C52 111.2(7) . . ? C50 Si4 C52 102.3(9) . . ? C51 Si4 C52 107.8(9) . . ? N7 Si5 C53 114.9(8) . . ? N7 Si5 C55 106.1(8) . . ? C53 Si5 C55 104.8(10) . . ? N7 Si5 C54 115.9(8) . . ? C53 Si5 C54 107.1(9) . . ? C55 Si5 C54 107.2(8) . . ? N7 Si6 C56 113.5(9) . . ? N7 Si6 C58 105.2(8) . . ? C56 Si6 C58 107.1(9) . . ? N7 Si6 C57 117.8(8) . . ? C56 Si6 C57 105.1(10) . . ? C58 Si6 C57 107.5(9) . . ? N7 Si6 Sm2 38.1(6) . . ? C56 Si6 Sm2 128.1(6) . . ? C58 Si6 Sm2 67.3(5) . . ? C57 Si6 Sm2 126.2(8) . . ? N8 Si7 C59 111.9(8) . . ? N8 Si7 C61 112.6(8) . . ? C59 Si7 C61 107.3(10) . . ? N8 Si7 C60 115.1(8) . . ? C59 Si7 C60 104.6(9) . . ? C61 Si7 C60 104.6(9) . . ? N8 Si8 C63 116.0(7) . . ? N8 Si8 C64 114.4(8) . . ? C63 Si8 C64 107.0(8) . . ? N8 Si8 C62 106.1(7) . . ? C63 Si8 C62 105.6(8) . . ? C64 Si8 C62 106.9(8) . . ? N8 Si8 Sm2 37.4(4) . . ? C63 Si8 Sm2 122.5(5) . . ? C64 Si8 Sm2 129.8(6) . . ? C62 Si8 Sm2 69.0(5) . . ? C2 N1 C6 116.5(12) . . ? C2 N1 Sm1 106.7(10) . . ? C6 N1 Sm1 135.9(9) . . ? C4 N2 C35 122.4(13) . . ? C4 N2 Sm1 106.4(9) . . ? C35 N2 Sm1 128.4(9) . . ? C19 N3 C23 120.7(13) . . ? C19 N3 Sm2 104.5(10) . . ? C23 N3 Sm2 134.1(10) . . ? C21 N4 C38 120.2(12) . . ? C21 N4 Sm2 107.5(9) . . ? C38 N4 Sm2 128.3(8) . . ? Si1 N5 Si2 129.2(10) . . ? Si1 N5 Sm1 114.1(8) . . ? Si2 N5 Sm1 116.3(8) . . ? Si3 N6 Si4 119.4(7) . . ? Si3 N6 Sm1 113.7(7) . . ? Si4 N6 Sm1 126.8(6) . . ? Si5 N7 Si6 122.2(11) . . ? Si5 N7 Sm2 125.4(9) . . ? Si6 N7 Sm2 112.3(9) . . ? Si8 N8 Si7 118.8(7) . . ? Si8 N8 Sm2 115.3(6) . . ? Si7 N8 Sm2 125.8(7) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 126.9(14) . . ? N1 C2 C1 124.0(15) . . ? C3 C2 C1 108.8(14) . . ? N1 C2 Sm1 49.2(8) . . ? C3 C2 Sm1 83.1(9) . . ? C1 C2 Sm1 158.7(11) . . ? C4 C3 C2 123.4(15) . . ? C4 C3 H3 118.3 . . ? C2 C3 H3 118.3 . . ? N2 C4 C3 127.1(16) . . ? N2 C4 C5 120.2(15) . . ? C3 C4 C5 112.3(16) . . ? N2 C4 Sm1 48.1(7) . . ? C3 C4 Sm1 86.0(11) . . ? C5 C4 Sm1 153.9(13) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 118.8(13) . . ? C7 C6 N1 119.7(14) . . ? C11 C6 N1 121.5(12) . . ? C8 C7 C6 122.0(17) . . ? C8 C7 C12 117.8(16) . . ? C6 C7 C12 120.2(16) . . ? C7 C8 C9 119.7(16) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? C10 C9 C8 115.9(15) . . ? C10 C9 H9 122.0 . . ? C8 C9 H9 122.0 . . ? C9 C10 C11 127.6(16) . . ? C9 C10 H10 116.2 . . ? C11 C10 H10 116.2 . . ? C10 C11 C6 116.0(14) . . ? C10 C11 C15 122.3(17) . . ? C6 C11 C15 121.7(16) . . ? C14 C12 C13 109.7(15) . . ? C14 C12 C7 111.0(16) . . ? C13 C12 C7 112.8(17) . . ? C14 C12 H12 107.7 . . ? C13 C12 H12 107.7 . . ? C7 C12 H12 107.7 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C16 117(2) . . ? C11 C15 C17 110(2) . . ? C16 C15 C17 105.5(18) . . ? C11 C15 H15 108.1 . . ? C16 C15 H15 108.1 . . ? C17 C15 H15 108.1 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 C20 122.4(15) . . ? N3 C19 C18 119.5(14) . . ? C20 C19 C18 118.1(16) . . ? N3 C19 Sm2 51.4(8) . . ? C20 C19 Sm2 75.3(10) . . ? C18 C19 Sm2 156.7(12) . . ? C21 C20 C19 132.3(15) . . ? C21 C20 H20 113.9 . . ? C19 C20 H20 113.9 . . ? N4 C21 C20 119.0(15) . . ? N4 C21 C22 121.0(13) . . ? C20 C21 C22 119.9(14) . . ? N4 C21 Sm2 47.9(7) . . ? C20 C21 Sm2 76.8(9) . . ? C22 C21 Sm2 151.5(11) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C28 122.2(15) . . ? C24 C23 N3 120.9(13) . . ? C28 C23 N3 116.8(13) . . ? C23 C24 C25 116.9(15) . . ? C23 C24 C29 123.4(15) . . ? C25 C24 C29 119.6(15) . . ? C26 C25 C24 121.9(17) . . ? C26 C25 H25 119.0 . . ? C24 C25 H25 119.0 . . ? C27 C26 C25 118.9(17) . . ? C27 C26 H26 120.6 . . ? C25 C26 H26 120.6 . . ? C26 C27 C28 123.2(17) . . ? C26 C27 H27 118.4 . . ? C28 C27 H27 118.4 . . ? C27 C28 C23 116.6(16) . . ? C27 C28 C32 121.8(15) . . ? C23 C28 C32 121.5(14) . . ? C31 C29 C24 114.3(14) . . ? C31 C29 C30 114.0(19) . . ? C24 C29 C30 109.1(16) . . ? C31 C29 H29 106.3 . . ? C24 C29 H29 106.3 . . ? C30 C29 H29 106.3 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C34 C32 C28 113.2(17) . . ? C34 C32 C33 109.6(16) . . ? C28 C32 C33 109.5(18) . . ? C34 C32 H32 108.1 . . ? C28 C32 H32 108.1 . . ? C33 C32 H32 108.1 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 115.7(14) . . ? C36 C35 N2 125.5(14) . . ? C40 C35 N2 118.8(14) . . ? C37 C36 C35 123.7(14) . . ? C37 C36 H36 118.2 . . ? C35 C36 H36 118.2 . . ? C38 C37 C36 119.1(15) . . ? C38 C37 H37 120.4 . . ? C36 C37 H37 120.4 . . ? C37 C38 C39 120.6(14) . . ? C37 C38 N4 116.0(13) . . ? C39 C38 N4 123.4(13) . . ? C38 C39 C40 119.1(15) . . ? C38 C39 H39 120.4 . . ? C40 C39 H39 120.4 . . ? C39 C40 C35 121.7(15) . . ? C39 C40 H40 119.1 . . ? C35 C40 H40 119.1 . . ? Si1 C41 H41A 109.5 . . ? Si1 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si1 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si1 C42 H42A 109.5 . . ? Si1 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si1 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si1 C43 H43A 109.5 . . ? Si1 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si1 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si2 C44 H44A 109.5 . . ? Si2 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si2 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? Si2 C45 H45A 109.5 . . ? Si2 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? Si2 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? Si2 C46 H46A 109.5 . . ? Si2 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si2 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? Si3 C47 H47A 109.5 . . ? Si3 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? Si3 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Si3 C48 H48A 109.5 . . ? Si3 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? Si3 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si3 C49 H49A 109.5 . . ? Si3 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? Si3 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Si4 C50 H50A 109.5 . . ? Si4 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? Si4 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? Si4 C51 H51A 109.5 . . ? Si4 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Si4 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Si4 C52 H52A 109.5 . . ? Si4 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Si4 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? Si5 C53 H53A 109.5 . . ? Si5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Si5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? Si5 C54 H54A 109.5 . . ? Si5 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si5 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si5 C55 H55A 109.5 . . ? Si5 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si5 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? Si6 C56 H56A 109.5 . . ? Si6 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? Si6 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Si6 C57 H57A 109.5 . . ? Si6 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? Si6 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? Si6 C58 H58A 109.5 . . ? Si6 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? Si6 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si7 C59 H59A 109.5 . . ? Si7 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? Si7 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si7 C60 H60A 109.5 . . ? Si7 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? Si7 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? Si7 C61 H61A 109.5 . . ? Si7 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? Si7 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? Si8 C62 H62A 109.5 . . ? Si8 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? Si8 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? Si8 C63 H63A 109.5 . . ? Si8 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? Si8 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? Si8 C64 H64A 109.5 . . ? Si8 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? Si8 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C66 C65 C70 122(2) . . ? C66 C65 C71 115(2) . . ? C70 C65 C71 123(2) . . ? C65 C66 C67 119(3) . . ? C65 C66 H66 120.4 . . ? C67 C66 H66 120.4 . . ? C68 C67 C66 121(3) . . ? C68 C67 H67 119.7 . . ? C66 C67 H67 119.7 . . ? C67 C68 C69 120(3) . . ? C67 C68 H68 120.2 . . ? C69 C68 H68 120.2 . . ? C68 C69 C70 121(2) . . ? C68 C69 H69 119.4 . . ? C70 C69 H69 119.4 . . ? C65 C70 C69 117(2) . . ? C65 C70 H70 121.5 . . ? C69 C70 H70 121.5 . . ? C65 C71 H71A 109.5 . . ? C65 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C65 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C77 C72 C73 119(2) . . ? C77 C72 C78 119(2) . . ? C73 C72 C78 122(2) . . ? C74 C73 C72 121(2) . . ? C74 C73 H73 119.3 . . ? C72 C73 H73 119.3 . . ? C73 C74 C75 121(3) . . ? C73 C74 H74 119.5 . . ? C75 C74 H74 119.5 . . ? C76 C75 C74 117(3) . . ? C76 C75 H75 121.7 . . ? C74 C75 H75 121.7 . . ? C75 C76 C77 125(3) . . ? C75 C76 H76 117.6 . . ? C77 C76 H76 117.6 . . ? C72 C77 C76 116(3) . . ? C72 C77 H77 121.8 . . ? C76 C77 H77 121.8 . . ? C72 C78 H78A 109.5 . . ? C72 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C72 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N6 Sm1 Si1 N5 -58.5(8) . . . . ? N2 Sm1 Si1 N5 90.3(8) . . . . ? N1 Sm1 Si1 N5 169.9(8) . . . . ? C4 Sm1 Si1 N5 96.0(8) . . . . ? C2 Sm1 Si1 N5 157.5(8) . . . . ? Si3 Sm1 Si1 N5 -72.0(7) . . . . ? N6 Sm1 Si1 C42 27.9(11) . . . . ? N5 Sm1 Si1 C42 86.5(13) . . . . ? N2 Sm1 Si1 C42 176.8(11) . . . . ? N1 Sm1 Si1 C42 -103.6(11) . . . . ? C4 Sm1 Si1 C42 -177.5(11) . . . . ? C2 Sm1 Si1 C42 -116.1(11) . . . . ? Si3 Sm1 Si1 C42 14.4(10) . . . . ? N6 Sm1 Si1 C43 -143.4(8) . . . . ? N5 Sm1 Si1 C43 -84.9(10) . . . . ? N2 Sm1 Si1 C43 5.5(8) . . . . ? N1 Sm1 Si1 C43 85.0(8) . . . . ? C4 Sm1 Si1 C43 11.2(8) . . . . ? C2 Sm1 Si1 C43 72.6(8) . . . . ? Si3 Sm1 Si1 C43 -156.9(7) . . . . ? N6 Sm1 Si1 C41 121.7(7) . . . . ? N5 Sm1 Si1 C41 -179.8(9) . . . . ? N2 Sm1 Si1 C41 -89.4(7) . . . . ? N1 Sm1 Si1 C41 -9.9(7) . . . . ? C4 Sm1 Si1 C41 -83.7(7) . . . . ? C2 Sm1 Si1 C41 -22.3(7) . . . . ? Si3 Sm1 Si1 C41 108.2(6) . . . . ? N5 Sm1 Si3 N6 131.5(8) . . . . ? N2 Sm1 Si3 N6 16.3(10) . . . . ? N1 Sm1 Si3 N6 -87.9(7) . . . . ? C4 Sm1 Si3 N6 -9.9(8) . . . . ? C2 Sm1 Si3 N6 -62.2(7) . . . . ? Si1 Sm1 Si3 N6 156.7(7) . . . . ? N6 Sm1 Si3 C49 -89.7(10) . . . . ? N5 Sm1 Si3 C49 41.8(8) . . . . ? N2 Sm1 Si3 C49 -73.4(10) . . . . ? N1 Sm1 Si3 C49 -177.7(8) . . . . ? C4 Sm1 Si3 C49 -99.6(8) . . . . ? C2 Sm1 Si3 C49 -151.9(8) . . . . ? Si1 Sm1 Si3 C49 67.0(7) . . . . ? N6 Sm1 Si3 C47 175.9(9) . . . . ? N5 Sm1 Si3 C47 -52.6(7) . . . . ? N2 Sm1 Si3 C47 -167.8(8) . . . . ? N1 Sm1 Si3 C47 87.9(6) . . . . ? C4 Sm1 Si3 C47 166.0(7) . . . . ? C2 Sm1 Si3 C47 113.6(6) . . . . ? Si1 Sm1 Si3 C47 -27.4(5) . . . . ? N6 Sm1 Si3 C48 78.7(10) . . . . ? N5 Sm1 Si3 C48 -149.8(9) . . . . ? N2 Sm1 Si3 C48 95.0(11) . . . . ? N1 Sm1 Si3 C48 -9.3(9) . . . . ? C4 Sm1 Si3 C48 68.8(9) . . . . ? C2 Sm1 Si3 C48 16.4(9) . . . . ? Si1 Sm1 Si3 C48 -124.6(8) . . . . ? N8 Sm2 Si6 N7 63.4(8) . . . . ? N4 Sm2 Si6 N7 -85.9(7) . . . . ? N3 Sm2 Si6 N7 -165.1(8) . . . . ? C21 Sm2 Si6 N7 -91.0(8) . . . . ? C19 Sm2 Si6 N7 -151.5(8) . . . . ? Si8 Sm2 Si6 N7 76.6(7) . . . . ? N7 Sm2 Si6 C56 79.7(11) . . . . ? N8 Sm2 Si6 C56 143.2(10) . . . . ? N4 Sm2 Si6 C56 -6.2(9) . . . . ? N3 Sm2 Si6 C56 -85.4(9) . . . . ? C21 Sm2 Si6 C56 -11.2(10) . . . . ? C19 Sm2 Si6 C56 -71.8(10) . . . . ? Si8 Sm2 Si6 C56 156.4(9) . . . . ? N7 Sm2 Si6 C58 174.2(9) . . . . ? N8 Sm2 Si6 C58 -122.4(7) . . . . ? N4 Sm2 Si6 C58 88.3(6) . . . . ? N3 Sm2 Si6 C58 9.1(6) . . . . ? C21 Sm2 Si6 C58 83.3(7) . . . . ? C19 Sm2 Si6 C58 22.7(7) . . . . ? Si8 Sm2 Si6 C58 -109.2(5) . . . . ? N7 Sm2 Si6 C57 -90.1(12) . . . . ? N8 Sm2 Si6 C57 -26.7(10) . . . . ? N4 Sm2 Si6 C57 -176.0(10) . . . . ? N3 Sm2 Si6 C57 104.8(10) . . . . ? C21 Sm2 Si6 C57 178.9(10) . . . . ? C19 Sm2 Si6 C57 118.4(10) . . . . ? Si8 Sm2 Si6 C57 -13.5(9) . . . . ? N7 Sm2 Si8 N8 -128.2(8) . . . . ? N4 Sm2 Si8 N8 -16.7(10) . . . . ? N3 Sm2 Si8 N8 86.6(8) . . . . ? C21 Sm2 Si8 N8 8.6(8) . . . . ? C19 Sm2 Si8 N8 60.8(8) . . . . ? Si6 Sm2 Si8 N8 -157.1(7) . . . . ? N7 Sm2 Si8 C63 -36.9(8) . . . . ? N8 Sm2 Si8 C63 91.3(10) . . . . ? N4 Sm2 Si8 C63 74.6(9) . . . . ? N3 Sm2 Si8 C63 177.9(7) . . . . ? C21 Sm2 Si8 C63 99.8(8) . . . . ? C19 Sm2 Si8 C63 152.1(7) . . . . ? Si6 Sm2 Si8 C63 -65.8(7) . . . . ? N7 Sm2 Si8 C64 153.5(10) . . . . ? N8 Sm2 Si8 C64 -78.3(11) . . . . ? N4 Sm2 Si8 C64 -94.9(11) . . . . ? N3 Sm2 Si8 C64 8.3(9) . . . . ? C21 Sm2 Si8 C64 -69.7(10) . . . . ? C19 Sm2 Si8 C64 -17.5(10) . . . . ? Si6 Sm2 Si8 C64 124.6(9) . . . . ? N7 Sm2 Si8 C62 58.6(7) . . . . ? N8 Sm2 Si8 C62 -173.2(9) . . . . ? N4 Sm2 Si8 C62 170.1(8) . . . . ? N3 Sm2 Si8 C62 -86.6(7) . . . . ? C21 Sm2 Si8 C62 -164.6(7) . . . . ? C19 Sm2 Si8 C62 -112.4(7) . . . . ? Si6 Sm2 Si8 C62 29.7(6) . . . . ? N6 Sm1 N1 C2 62.2(10) . . . . ? N5 Sm1 N1 C2 -149.6(9) . . . . ? N2 Sm1 N1 C2 -60.9(9) . . . . ? C4 Sm1 N1 C2 -36.5(9) . . . . ? Si1 Sm1 N1 C2 -155.8(8) . . . . ? Si3 Sm1 N1 C2 91.3(9) . . . . ? N6 Sm1 N1 C6 -106.2(13) . . . . ? N5 Sm1 N1 C6 42.0(15) . . . . ? N2 Sm1 N1 C6 130.7(13) . . . . ? C4 Sm1 N1 C6 155.1(14) . . . . ? C2 Sm1 N1 C6 -168.4(19) . . . . ? Si1 Sm1 N1 C6 35.8(13) . . . . ? Si3 Sm1 N1 C6 -77.1(13) . . . . ? N6 Sm1 N2 C4 -40.8(12) . . . . ? N5 Sm1 N2 C4 -164.4(10) . . . . ? N1 Sm1 N2 C4 62.6(10) . . . . ? C2 Sm1 N2 C4 39.8(10) . . . . ? Si1 Sm1 N2 C4 168.8(10) . . . . ? Si3 Sm1 N2 C4 -50.0(14) . . . . ? N6 Sm1 N2 C35 120.2(12) . . . . ? N5 Sm1 N2 C35 -3.4(13) . . . . ? N1 Sm1 N2 C35 -136.4(13) . . . . ? C4 Sm1 N2 C35 161.0(19) . . . . ? C2 Sm1 N2 C35 -159.2(13) . . . . ? Si1 Sm1 N2 C35 -30.2(12) . . . . ? Si3 Sm1 N2 C35 111.1(12) . . . . ? N7 Sm2 N3 C19 142.9(10) . . . . ? N8 Sm2 N3 C19 -64.3(10) . . . . ? N4 Sm2 N3 C19 59.3(9) . . . . ? C21 Sm2 N3 C19 35.7(9) . . . . ? Si6 Sm2 N3 C19 153.6(9) . . . . ? Si8 Sm2 N3 C19 -92.9(9) . . . . ? N7 Sm2 N3 C23 -47.3(16) . . . . ? N8 Sm2 N3 C23 105.6(13) . . . . ? N4 Sm2 N3 C23 -130.8(13) . . . . ? C21 Sm2 N3 C23 -154.5(14) . . . . ? C19 Sm2 N3 C23 169.8(19) . . . . ? Si6 Sm2 N3 C23 -36.6(13) . . . . ? Si8 Sm2 N3 C23 76.9(13) . . . . ? N7 Sm2 N4 C21 160.6(10) . . . . ? N8 Sm2 N4 C21 39.6(11) . . . . ? N3 Sm2 N4 C21 -62.6(10) . . . . ? C19 Sm2 N4 C21 -40.0(10) . . . . ? Si6 Sm2 N4 C21 -169.7(10) . . . . ? Si8 Sm2 N4 C21 48.9(13) . . . . ? N7 Sm2 N4 C38 3.7(12) . . . . ? N8 Sm2 N4 C38 -117.4(12) . . . . ? N3 Sm2 N4 C38 140.5(12) . . . . ? C21 Sm2 N4 C38 -157.0(18) . . . . ? C19 Sm2 N4 C38 163.0(13) . . . . ? Si6 Sm2 N4 C38 33.3(12) . . . . ? Si8 Sm2 N4 C38 -108.1(12) . . . . ? C42 Si1 N5 Si2 73.0(14) . . . . ? C43 Si1 N5 Si2 -54.1(13) . . . . ? C41 Si1 N5 Si2 -171.9(10) . . . . ? Sm1 Si1 N5 Si2 -172.1(15) . . . . ? C42 Si1 N5 Sm1 -114.9(11) . . . . ? C43 Si1 N5 Sm1 118.0(9) . . . . ? C41 Si1 N5 Sm1 0.2(9) . . . . ? C45 Si2 N5 Si1 -72.3(12) . . . . ? C46 Si2 N5 Si1 46.6(14) . . . . ? C44 Si2 N5 Si1 170.0(10) . . . . ? C45 Si2 N5 Sm1 115.8(9) . . . . ? C46 Si2 N5 Sm1 -125.3(10) . . . . ? C44 Si2 N5 Sm1 -2.0(9) . . . . ? N6 Sm1 N5 Si1 133.9(6) . . . . ? N2 Sm1 N5 Si1 -93.4(8) . . . . ? N1 Sm1 N5 Si1 -13.3(11) . . . . ? C4 Sm1 N5 Si1 -101.2(8) . . . . ? C2 Sm1 N5 Si1 -39.5(15) . . . . ? Si3 Sm1 N5 Si1 112.0(6) . . . . ? N6 Sm1 N5 Si2 -52.9(8) . . . . ? N2 Sm1 N5 Si2 79.7(7) . . . . ? N1 Sm1 N5 Si2 159.8(5) . . . . ? C4 Sm1 N5 Si2 71.9(7) . . . . ? C2 Sm1 N5 Si2 133.7(8) . . . . ? Si1 Sm1 N5 Si2 173.2(13) . . . . ? Si3 Sm1 N5 Si2 -74.9(6) . . . . ? C49 Si3 N6 Si4 -72.2(11) . . . . ? C47 Si3 N6 Si4 172.3(8) . . . . ? C48 Si3 N6 Si4 51.7(11) . . . . ? Sm1 Si3 N6 Si4 176.5(12) . . . . ? C49 Si3 N6 Sm1 111.3(9) . . . . ? C47 Si3 N6 Sm1 -4.2(9) . . . . ? C48 Si3 N6 Sm1 -124.8(8) . . . . ? C50 Si4 N6 Si3 33.2(12) . . . . ? C51 Si4 N6 Si3 -91.5(10) . . . . ? C52 Si4 N6 Si3 148.0(9) . . . . ? C50 Si4 N6 Sm1 -150.9(9) . . . . ? C51 Si4 N6 Sm1 84.5(10) . . . . ? C52 Si4 N6 Sm1 -36.1(11) . . . . ? N5 Sm1 N6 Si3 -53.6(8) . . . . ? N2 Sm1 N6 Si3 -170.7(6) . . . . ? N1 Sm1 N6 Si3 102.0(7) . . . . ? C4 Sm1 N6 Si3 172.4(6) . . . . ? C2 Sm1 N6 Si3 123.3(6) . . . . ? Si1 Sm1 N6 Si3 -29.4(8) . . . . ? N5 Sm1 N6 Si4 130.3(8) . . . . ? N2 Sm1 N6 Si4 13.1(10) . . . . ? N1 Sm1 N6 Si4 -74.1(8) . . . . ? C4 Sm1 N6 Si4 -3.7(9) . . . . ? C2 Sm1 N6 Si4 -52.8(8) . . . . ? Si1 Sm1 N6 Si4 154.5(6) . . . . ? Si3 Sm1 N6 Si4 -176.1(13) . . . . ? C53 Si5 N7 Si6 -61.2(13) . . . . ? C55 Si5 N7 Si6 -176.5(9) . . . . ? C54 Si5 N7 Si6 64.7(11) . . . . ? C53 Si5 N7 Sm2 122.1(11) . . . . ? C55 Si5 N7 Sm2 6.8(11) . . . . ? C54 Si5 N7 Sm2 -112.0(10) . . . . ? C56 Si6 N7 Si5 60.6(11) . . . . ? C58 Si6 N7 Si5 177.4(9) . . . . ? C57 Si6 N7 Si5 -62.9(14) . . . . ? Sm2 Si6 N7 Si5 -177.1(14) . . . . ? C56 Si6 N7 Sm2 -122.4(9) . . . . ? C58 Si6 N7 Sm2 -5.5(8) . . . . ? C57 Si6 N7 Sm2 114.2(11) . . . . ? N8 Sm2 N7 Si5 45.7(10) . . . . ? N4 Sm2 N7 Si5 -85.6(9) . . . . ? N3 Sm2 N7 Si5 -162.3(6) . . . . ? C21 Sm2 N7 Si5 -76.6(9) . . . . ? C19 Sm2 N7 Si5 -130.0(9) . . . . ? Si6 Sm2 N7 Si5 177.0(14) . . . . ? Si8 Sm2 N7 Si5 68.6(9) . . . . ? N8 Sm2 N7 Si6 -131.2(6) . . . . ? N4 Sm2 N7 Si6 97.4(7) . . . . ? N3 Sm2 N7 Si6 20.8(11) . . . . ? C21 Sm2 N7 Si6 106.4(8) . . . . ? C19 Sm2 N7 Si6 53.1(15) . . . . ? Si8 Sm2 N7 Si6 -108.4(6) . . . . ? C63 Si8 N8 Si7 72.0(10) . . . . ? C64 Si8 N8 Si7 -53.5(11) . . . . ? C62 Si8 N8 Si7 -171.2(9) . . . . ? Sm2 Si8 N8 Si7 -177.8(13) . . . . ? C63 Si8 N8 Sm2 -110.3(8) . . . . ? C64 Si8 N8 Sm2 124.3(8) . . . . ? C62 Si8 N8 Sm2 6.6(9) . . . . ? C59 Si7 N8 Si8 91.1(11) . . . . ? C61 Si7 N8 Si8 -147.9(9) . . . . ? C60 Si7 N8 Si8 -28.2(12) . . . . ? C59 Si7 N8 Sm2 -86.4(11) . . . . ? C61 Si7 N8 Sm2 34.5(11) . . . . ? C60 Si7 N8 Sm2 154.3(9) . . . . ? N7 Sm2 N8 Si8 57.3(9) . . . . ? N4 Sm2 N8 Si8 170.5(5) . . . . ? N3 Sm2 N8 Si8 -103.0(7) . . . . ? C21 Sm2 N8 Si8 -173.5(6) . . . . ? C19 Sm2 N8 Si8 -124.7(7) . . . . ? Si6 Sm2 N8 Si8 28.9(9) . . . . ? N7 Sm2 N8 Si7 -125.1(9) . . . . ? N4 Sm2 N8 Si7 -11.9(10) . . . . ? N3 Sm2 N8 Si7 74.6(9) . . . . ? C21 Sm2 N8 Si7 4.1(9) . . . . ? C19 Sm2 N8 Si7 52.9(9) . . . . ? Si6 Sm2 N8 Si7 -153.5(6) . . . . ? Si8 Sm2 N8 Si7 177.6(14) . . . . ? C6 N1 C2 C3 -157.0(15) . . . . ? Sm1 N1 C2 C3 32.0(18) . . . . ? C6 N1 C2 C1 16(2) . . . . ? Sm1 N1 C2 C1 -154.5(12) . . . . ? C6 N1 C2 Sm1 171.0(14) . . . . ? N6 Sm1 C2 N1 -122.3(9) . . . . ? N5 Sm1 C2 N1 51.6(15) . . . . ? N2 Sm1 C2 N1 112.0(10) . . . . ? C4 Sm1 C2 N1 133.4(11) . . . . ? Si1 Sm1 C2 N1 30.2(10) . . . . ? Si3 Sm1 C2 N1 -98.0(9) . . . . ? N6 Sm1 C2 C3 83.0(9) . . . . ? N5 Sm1 C2 C3 -103.1(13) . . . . ? N2 Sm1 C2 C3 -42.7(9) . . . . ? N1 Sm1 C2 C3 -154.7(15) . . . . ? C4 Sm1 C2 C3 -21.4(9) . . . . ? Si1 Sm1 C2 C3 -124.6(9) . . . . ? Si3 Sm1 C2 C3 107.3(9) . . . . ? N6 Sm1 C2 C1 -43(3) . . . . ? N5 Sm1 C2 C1 131(3) . . . . ? N2 Sm1 C2 C1 -168(3) . . . . ? N1 Sm1 C2 C1 80(3) . . . . ? C4 Sm1 C2 C1 -147(3) . . . . ? Si1 Sm1 C2 C1 110(3) . . . . ? Si3 Sm1 C2 C1 -18(3) . . . . ? N1 C2 C3 C4 21(3) . . . . ? C1 C2 C3 C4 -153.0(17) . . . . ? Sm1 C2 C3 C4 45.2(17) . . . . ? C35 N2 C4 C3 160.3(17) . . . . ? Sm1 N2 C4 C3 -37(2) . . . . ? C35 N2 C4 C5 -11(2) . . . . ? Sm1 N2 C4 C5 151.0(14) . . . . ? C35 N2 C4 Sm1 -162.4(17) . . . . ? C2 C3 C4 N2 -19(3) . . . . ? C2 C3 C4 C5 153.3(17) . . . . ? C2 C3 C4 Sm1 -45.9(17) . . . . ? N6 Sm1 C4 N2 146.4(10) . . . . ? N5 Sm1 C4 N2 18.3(12) . . . . ? N1 Sm1 C4 N2 -109.9(11) . . . . ? C2 Sm1 C4 N2 -128.7(12) . . . . ? Si1 Sm1 C4 N2 -13.3(12) . . . . ? Si3 Sm1 C4 N2 151.1(9) . . . . ? N6 Sm1 C4 C3 -62.6(11) . . . . ? N5 Sm1 C4 C3 169.3(10) . . . . ? N2 Sm1 C4 C3 151.0(17) . . . . ? N1 Sm1 C4 C3 41.1(10) . . . . ? C2 Sm1 C4 C3 22.3(10) . . . . ? Si1 Sm1 C4 C3 137.7(10) . . . . ? Si3 Sm1 C4 C3 -57.9(12) . . . . ? N6 Sm1 C4 C5 74(3) . . . . ? N5 Sm1 C4 C5 -55(3) . . . . ? N2 Sm1 C4 C5 -73(3) . . . . ? N1 Sm1 C4 C5 177(3) . . . . ? C2 Sm1 C4 C5 159(3) . . . . ? Si1 Sm1 C4 C5 -86(3) . . . . ? Si3 Sm1 C4 C5 78(3) . . . . ? C2 N1 C6 C7 83.7(17) . . . . ? Sm1 N1 C6 C7 -108.7(15) . . . . ? C2 N1 C6 C11 -97.0(16) . . . . ? Sm1 N1 C6 C11 70.5(18) . . . . ? C11 C6 C7 C8 3(2) . . . . ? N1 C6 C7 C8 -178.1(15) . . . . ? C11 C6 C7 C12 -178.1(15) . . . . ? N1 C6 C7 C12 1(2) . . . . ? C6 C7 C8 C9 -2(3) . . . . ? C12 C7 C8 C9 178.9(15) . . . . ? C7 C8 C9 C10 0(3) . . . . ? C8 C9 C10 C11 2(3) . . . . ? C9 C10 C11 C6 -1(3) . . . . ? C9 C10 C11 C15 -179(2) . . . . ? C7 C6 C11 C10 -1(2) . . . . ? N1 C6 C11 C10 179.5(14) . . . . ? C7 C6 C11 C15 176.7(19) . . . . ? N1 C6 C11 C15 -3(3) . . . . ? C8 C7 C12 C14 73(2) . . . . ? C6 C7 C12 C14 -106.4(19) . . . . ? C8 C7 C12 C13 -51(2) . . . . ? C6 C7 C12 C13 130.1(16) . . . . ? C10 C11 C15 C16 42(3) . . . . ? C6 C11 C15 C16 -136(2) . . . . ? C10 C11 C15 C17 -78(3) . . . . ? C6 C11 C15 C17 104(2) . . . . ? C23 N3 C19 C20 161.2(14) . . . . ? Sm2 N3 C19 C20 -27.3(17) . . . . ? C23 N3 C19 C18 -18(2) . . . . ? Sm2 N3 C19 C18 153.9(13) . . . . ? C23 N3 C19 Sm2 -171.5(16) . . . . ? N7 Sm2 C19 N3 -63.9(16) . . . . ? N8 Sm2 C19 N3 120.1(10) . . . . ? N4 Sm2 C19 N3 -113.5(10) . . . . ? C21 Sm2 C19 N3 -134.3(11) . . . . ? Si6 Sm2 C19 N3 -33.1(11) . . . . ? Si8 Sm2 C19 N3 96.4(9) . . . . ? N7 Sm2 C19 C20 92.5(14) . . . . ? N8 Sm2 C19 C20 -83.5(9) . . . . ? N4 Sm2 C19 C20 42.9(8) . . . . ? N3 Sm2 C19 C20 156.4(14) . . . . ? C21 Sm2 C19 C20 22.1(8) . . . . ? Si6 Sm2 C19 C20 123.3(8) . . . . ? Si8 Sm2 C19 C20 -107.2(8) . . . . ? N7 Sm2 C19 C18 -139(3) . . . . ? N8 Sm2 C19 C18 45(3) . . . . ? N4 Sm2 C19 C18 171(3) . . . . ? N3 Sm2 C19 C18 -75(3) . . . . ? C21 Sm2 C19 C18 151(3) . . . . ? Si6 Sm2 C19 C18 -108(3) . . . . ? Si8 Sm2 C19 C18 21(3) . . . . ? N3 C19 C20 C21 -39(3) . . . . ? C18 C19 C20 C21 140.0(19) . . . . ? Sm2 C19 C20 C21 -60.5(19) . . . . ? C38 N4 C21 C20 -169.3(14) . . . . ? Sm2 N4 C21 C20 31.5(17) . . . . ? C38 N4 C21 C22 12(2) . . . . ? Sm2 N4 C21 C22 -147.0(12) . . . . ? C38 N4 C21 Sm2 159.2(16) . . . . ? C19 C20 C21 N4 37(3) . . . . ? C19 C20 C21 C22 -144.5(19) . . . . ? C19 C20 C21 Sm2 60.5(19) . . . . ? N7 Sm2 C21 N4 -22.0(12) . . . . ? N8 Sm2 C21 N4 -147.4(10) . . . . ? N3 Sm2 C21 N4 110.1(10) . . . . ? C19 Sm2 C21 N4 128.6(11) . . . . ? Si6 Sm2 C21 N4 12.1(11) . . . . ? Si8 Sm2 C21 N4 -151.5(8) . . . . ? N7 Sm2 C21 C20 -174.0(10) . . . . ? N8 Sm2 C21 C20 60.6(10) . . . . ? N4 Sm2 C21 C20 -152.0(16) . . . . ? N3 Sm2 C21 C20 -41.9(10) . . . . ? C19 Sm2 C21 C20 -23.4(9) . . . . ? Si6 Sm2 C21 C20 -139.9(9) . . . . ? Si8 Sm2 C21 C20 56.5(11) . . . . ? N7 Sm2 C21 C22 56(2) . . . . ? N8 Sm2 C21 C22 -69(2) . . . . ? N4 Sm2 C21 C22 78(2) . . . . ? N3 Sm2 C21 C22 -172(2) . . . . ? C19 Sm2 C21 C22 -153(2) . . . . ? Si6 Sm2 C21 C22 90(2) . . . . ? Si8 Sm2 C21 C22 -73(2) . . . . ? C19 N3 C23 C24 96.0(18) . . . . ? Sm2 N3 C23 C24 -72.5(18) . . . . ? C19 N3 C23 C28 -79.2(18) . . . . ? Sm2 N3 C23 C28 112.3(15) . . . . ? C28 C23 C24 C25 -1(2) . . . . ? N3 C23 C24 C25 -175.8(14) . . . . ? C28 C23 C24 C29 179.3(15) . . . . ? N3 C23 C24 C29 4(2) . . . . ? C23 C24 C25 C26 0(3) . . . . ? C29 C24 C25 C26 179.8(17) . . . . ? C24 C25 C26 C27 -2(3) . . . . ? C25 C26 C27 C28 6(3) . . . . ? C26 C27 C28 C23 -6(3) . . . . ? C26 C27 C28 C32 177.1(18) . . . . ? C24 C23 C28 C27 4(2) . . . . ? N3 C23 C28 C27 178.9(14) . . . . ? C24 C23 C28 C32 -179.6(16) . . . . ? N3 C23 C28 C32 -5(2) . . . . ? C23 C24 C29 C31 -97(2) . . . . ? C25 C24 C29 C31 84(2) . . . . ? C23 C24 C29 C30 134.5(17) . . . . ? C25 C24 C29 C30 -45(2) . . . . ? C27 C28 C32 C34 -74(3) . . . . ? C23 C28 C32 C34 109(2) . . . . ? C27 C28 C32 C33 48(2) . . . . ? C23 C28 C32 C33 -128.1(17) . . . . ? C4 N2 C35 C36 69(2) . . . . ? Sm1 N2 C35 C36 -89.2(18) . . . . ? C4 N2 C35 C40 -112.3(17) . . . . ? Sm1 N2 C35 C40 89.3(16) . . . . ? C40 C35 C36 C37 1(2) . . . . ? N2 C35 C36 C37 179.6(14) . . . . ? C35 C36 C37 C38 -3(2) . . . . ? C36 C37 C38 C39 1(2) . . . . ? C36 C37 C38 N4 179.1(13) . . . . ? C21 N4 C38 C37 115.4(16) . . . . ? Sm2 N4 C38 C37 -90.2(14) . . . . ? C21 N4 C38 C39 -67.0(19) . . . . ? Sm2 N4 C38 C39 87.4(17) . . . . ? C37 C38 C39 C40 2(2) . . . . ? N4 C38 C39 C40 -175.5(13) . . . . ? C38 C39 C40 C35 -4(2) . . . . ? C36 C35 C40 C39 3(2) . . . . ? N2 C35 C40 C39 -176.1(13) . . . . ? C70 C65 C66 C67 3(4) . . . . ? C71 C65 C66 C67 -172(3) . . . . ? C65 C66 C67 C68 -3(4) . . . . ? C66 C67 C68 C69 3(4) . . . . ? C67 C68 C69 C70 -3(4) . . . . ? C66 C65 C70 C69 -3(4) . . . . ? C71 C65 C70 C69 171(3) . . . . ? C68 C69 C70 C65 3(4) . . . . ? C77 C72 C73 C74 -8(4) . . . . ? C78 C72 C73 C74 168(3) . . . . ? C72 C73 C74 C75 5(4) . . . . ? C73 C74 C75 C76 -1(4) . . . . ? C74 C75 C76 C77 -1(5) . . . . ? C73 C72 C77 C76 6(4) . . . . ? C78 C72 C77 C76 -170(3) . . . . ? C75 C76 C77 C72 -2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 3.039 _refine_diff_density_min -0.996 _refine_diff_density_rms 0.121 data_complex3 _database_code_depnum_ccdc_archive 'CCDC 874950' #TrackingRef 'complexes 1-4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H124 N8 Si8 Y2, 2(C7 H8)' _chemical_formula_sum 'C78 H140 N8 Si8 Y2' _chemical_formula_weight 1592.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, z+1/2' _cell_length_a 19.5917(14) _cell_length_b 13.4025(11) _cell_length_c 35.085(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9212.5(13) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 20567 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.148 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3416 _exptl_absorpt_coefficient_mu 1.399 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.513 _exptl_absorpt_correction_T_max 0.875 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27220 _diffrn_reflns_av_R_equivalents 0.0896 _diffrn_reflns_av_sigmaI/netI 0.1368 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 25.50 _reflns_number_total 13185 _reflns_number_gt 8351 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0753P)^2^+10.0087P] 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 0.405(14) _refine_ls_number_reflns 13185 _refine_ls_number_parameters 835 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1405 _refine_ls_R_factor_gt 0.0888 _refine_ls_wR_factor_ref 0.2129 _refine_ls_wR_factor_gt 0.1816 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 Y1 Y 0.46731(5) 1.21968(10) 0.84379(4) 0.0399(3) Uani 1 1 d . . . Y2 Y 0.28011(5) 0.77874(11) 0.67131(4) 0.0393(3) Uani 1 1 d . . . Si1 Si 0.58472(17) 1.1806(3) 0.77836(12) 0.0459(9) Uani 1 1 d . . . Si2 Si 0.46645(17) 1.3099(3) 0.75093(12) 0.0462(9) Uani 1 1 d . . . Si3 Si 0.49547(19) 1.4546(3) 0.87100(13) 0.0526(10) Uani 1 1 d . . . Si4 Si 0.3548(2) 1.3937(3) 0.88768(15) 0.0506(12) Uani 1 1 d . . . Si5 Si 0.28266(17) 0.6909(3) 0.76456(13) 0.0466(10) Uani 1 1 d . . . Si6 Si 0.16366(17) 0.8180(3) 0.73700(12) 0.0462(9) Uani 1 1 d . . . Si7 Si 0.3969(2) 0.6097(4) 0.62686(16) 0.0564(13) Uani 1 1 d . . . Si8 Si 0.2550(2) 0.5423(3) 0.64611(13) 0.0526(10) Uani 1 1 d . . . N1 N 0.4875(5) 1.1122(8) 0.8960(4) 0.049(3) Uani 1 1 d . . . N2 N 0.3922(5) 1.0975(8) 0.8294(3) 0.045(3) Uani 1 1 d . . . N3 N 0.2600(5) 0.8836(8) 0.6187(3) 0.047(3) Uani 1 1 d . . . N4 N 0.3528(5) 0.9081(7) 0.6853(3) 0.044(3) Uani 1 1 d . . . N5 N 0.5098(7) 1.2438(6) 0.7847(5) 0.035(4) Uani 1 1 d . . . N6 N 0.4321(5) 1.3660(7) 0.8690(3) 0.044(3) Uani 1 1 d . . . N7 N 0.2397(8) 0.7576(7) 0.7294(5) 0.041(4) Uani 1 1 d . . . N8 N 0.3163(4) 0.6349(7) 0.6467(3) 0.042(2) Uani 1 1 d . . . C1 C 0.4214(8) 1.0652(13) 0.9547(4) 0.066(4) Uani 1 1 d . . . H1A H 0.4663 1.0596 0.9662 0.100 Uiso 1 1 calc R . . H1B H 0.3984 1.0012 0.9561 0.100 Uiso 1 1 calc R . . H1C H 0.3950 1.1148 0.9685 0.100 Uiso 1 1 calc R . . C2 C 0.4284(7) 1.0961(10) 0.9140(4) 0.053(4) Uani 1 1 d . . . C3 C 0.3662(7) 1.0980(10) 0.8925(5) 0.042(4) Uani 1 1 d . . . H3 H 0.3283 1.1119 0.9081 0.050 Uiso 1 1 calc R . . C4 C 0.3484(6) 1.0856(10) 0.8575(4) 0.044(3) Uani 1 1 d . . . C5 C 0.2774(6) 1.0447(11) 0.8491(5) 0.063(4) Uani 1 1 d . . . H5A H 0.2527 1.0916 0.8332 0.095 Uiso 1 1 calc R . . H5B H 0.2530 1.0350 0.8728 0.095 Uiso 1 1 calc R . . H5C H 0.2814 0.9814 0.8359 0.095 Uiso 1 1 calc R . . C6 C 0.5466(5) 1.0648(10) 0.9139(4) 0.042(3) Uani 1 1 d . . . C7 C 0.5611(7) 0.9652(9) 0.9073(4) 0.050(3) Uani 1 1 d . . . C8 C 0.6165(8) 0.9223(11) 0.9247(5) 0.063(4) Uani 1 1 d . . . H8 H 0.6257 0.8542 0.9207 0.076 Uiso 1 1 calc R . . C9 C 0.6603(7) 0.9793(13) 0.9486(5) 0.067(4) Uani 1 1 d . . . H9 H 0.6978 0.9490 0.9607 0.080 Uiso 1 1 calc R . . C10 C 0.6477(7) 1.0775(12) 0.9538(5) 0.061(4) Uani 1 1 d . . . H10 H 0.6767 1.1156 0.9694 0.073 Uiso 1 1 calc R . . C11 C 0.5904(6) 1.1239(11) 0.9356(4) 0.052(4) Uani 1 1 d . . . C12 C 0.5161(8) 0.9005(11) 0.8830(5) 0.071(4) Uani 1 1 d . . . H12 H 0.4856 0.9456 0.8686 0.085 Uiso 1 1 calc R . . C13 C 0.5570(9) 0.8425(12) 0.8541(5) 0.087(5) Uani 1 1 d . . . H13A H 0.5864 0.8878 0.8401 0.130 Uiso 1 1 calc R . . H13B H 0.5263 0.8092 0.8365 0.130 Uiso 1 1 calc R . . H13C H 0.5848 0.7931 0.8671 0.130 Uiso 1 1 calc R . . C14 C 0.4703(9) 0.8305(16) 0.9060(7) 0.102(7) Uani 1 1 d . . . H14A H 0.4984 0.7861 0.9212 0.153 Uiso 1 1 calc R . . H14B H 0.4423 0.7915 0.8887 0.153 Uiso 1 1 calc R . . H14C H 0.4411 0.8694 0.9227 0.153 Uiso 1 1 calc R . . C15 C 0.5785(11) 1.2323(14) 0.9428(7) 0.065(6) Uani 1 1 d . . . H15 H 0.5463 1.2576 0.9233 0.078 Uiso 1 1 calc R . . C16 C 0.6433(9) 1.2957(15) 0.9415(7) 0.099(7) Uani 1 1 d . . . H16A H 0.6728 1.2775 0.9626 0.148 Uiso 1 1 calc R . . H16B H 0.6312 1.3657 0.9436 0.148 Uiso 1 1 calc R . . H16C H 0.6669 1.2842 0.9176 0.148 Uiso 1 1 calc R . . C17 C 0.5483(15) 1.2533(13) 0.9825(9) 0.095(9) Uani 1 1 d . . . H17A H 0.5067 1.2150 0.9857 0.142 Uiso 1 1 calc R . . H17B H 0.5381 1.3239 0.9848 0.142 Uiso 1 1 calc R . . H17C H 0.5810 1.2343 1.0019 0.142 Uiso 1 1 calc R . . C18 C 0.3212(7) 0.9276(13) 0.5582(4) 0.061(4) Uani 1 1 d . . . H18A H 0.2759 0.9472 0.5499 0.091 Uiso 1 1 calc R . . H18B H 0.3361 0.8701 0.5435 0.091 Uiso 1 1 calc R . . H18C H 0.3527 0.9824 0.5541 0.091 Uiso 1 1 calc R . . C19 C 0.3195(7) 0.9004(9) 0.6008(4) 0.046(3) Uani 1 1 d . . . C20 C 0.3841(8) 0.8922(12) 0.6180(4) 0.051(4) Uani 1 1 d . . . H20 H 0.4200 0.8670 0.6031 0.061 Uiso 1 1 calc R . . C21 C 0.3994(6) 0.9199(9) 0.6573(5) 0.051(4) Uani 1 1 d . . . C22 C 0.4701(5) 0.9600(13) 0.6650(5) 0.068(5) Uani 1 1 d . . . H22A H 0.4667 1.0266 0.6757 0.101 Uiso 1 1 calc R . . H22B H 0.4957 0.9626 0.6413 0.101 Uiso 1 1 calc R . . H22C H 0.4934 0.9166 0.6829 0.101 Uiso 1 1 calc R . . C23 C 0.2013(7) 0.9239(9) 0.5990(4) 0.048(3) Uani 1 1 d . . . C24 C 0.1563(7) 0.8647(10) 0.5765(4) 0.048(3) Uani 1 1 d . . . C25 C 0.1025(7) 0.9102(13) 0.5590(5) 0.069(4) Uani 1 1 d . . . H25 H 0.0736 0.8717 0.5435 0.083 Uiso 1 1 calc R . . C26 C 0.0882(9) 1.0143(13) 0.5635(6) 0.091(6) Uani 1 1 d . . . H26 H 0.0505 1.0440 0.5514 0.109 Uiso 1 1 calc R . . C27 C 0.1299(8) 1.0679(12) 0.5854(5) 0.067(4) Uani 1 1 d . . . H27 H 0.1210 1.1363 0.5887 0.080 Uiso 1 1 calc R . . C28 C 0.1880(8) 1.0251(12) 0.6042(4) 0.061(4) Uani 1 1 d . . . C29 C 0.1676(10) 0.7519(8) 0.5701(7) 0.051(5) Uani 1 1 d . . . H29 H 0.1990 0.7303 0.5906 0.061 Uiso 1 1 calc R . . C30 C 0.1007(8) 0.6917(14) 0.5762(7) 0.093(6) Uani 1 1 d . . . H30A H 0.0769 0.7173 0.5984 0.139 Uiso 1 1 calc R . . H30B H 0.1116 0.6219 0.5802 0.139 Uiso 1 1 calc R . . H30C H 0.0717 0.6984 0.5540 0.139 Uiso 1 1 calc R . . C31 C 0.2059(16) 0.7290(17) 0.5319(7) 0.102(9) Uani 1 1 d . . . H31A H 0.1847 0.7661 0.5113 0.153 Uiso 1 1 calc R . . H31B H 0.2032 0.6581 0.5265 0.153 Uiso 1 1 calc R . . H31C H 0.2533 0.7487 0.5342 0.153 Uiso 1 1 calc R . . C32 C 0.2315(8) 1.0950(10) 0.6298(5) 0.070(5) Uani 1 1 d . . . H32 H 0.2633 1.0537 0.6450 0.084 Uiso 1 1 calc R . . C33 C 0.1859(9) 1.1564(12) 0.6575(6) 0.094(6) Uani 1 1 d . . . H33A H 0.2133 1.1801 0.6786 0.141 Uiso 1 1 calc R . . H33B H 0.1494 1.1144 0.6671 0.141 Uiso 1 1 calc R . . H33C H 0.1665 1.2129 0.6440 0.141 Uiso 1 1 calc R . . C34 C 0.2736(10) 1.1669(13) 0.6047(6) 0.100(7) Uani 1 1 d . . . H34A H 0.2432 1.2041 0.5882 0.151 Uiso 1 1 calc R . . H34B H 0.3056 1.1290 0.5894 0.151 Uiso 1 1 calc R . . H34C H 0.2985 1.2130 0.6209 0.151 Uiso 1 1 calc R . . C35 C 0.3817(6) 1.0481(10) 0.7922(4) 0.045(3) Uani 1 1 d . . . C36 C 0.3326(6) 1.0800(9) 0.7670(4) 0.046(3) Uani 1 1 d . . . H36 H 0.3048 1.1343 0.7738 0.055 Uiso 1 1 calc R . . C37 C 0.3227(6) 1.0351(10) 0.7322(4) 0.052(4) Uani 1 1 d . . . H37 H 0.2872 1.0563 0.7160 0.063 Uiso 1 1 calc R . . C38 C 0.3676(5) 0.9550(10) 0.7208(4) 0.042(3) Uani 1 1 d . . . C39 C 0.4153(6) 0.9229(10) 0.7465(5) 0.057(4) Uani 1 1 d . . . H39 H 0.4443 0.8695 0.7402 0.068 Uiso 1 1 calc R . . C40 C 0.4211(6) 0.9689(9) 0.7818(4) 0.043(3) Uani 1 1 d . . . H40 H 0.4535 0.9445 0.7992 0.051 Uiso 1 1 calc R . . C41 C 0.6020(6) 1.1122(9) 0.8246(4) 0.049(4) Uani 1 1 d . . . H41A H 0.6046 1.1599 0.8453 0.073 Uiso 1 1 calc R . . H41B H 0.6450 1.0766 0.8226 0.073 Uiso 1 1 calc R . . H41C H 0.5654 1.0652 0.8294 0.073 Uiso 1 1 calc R . . C42 C 0.6608(7) 1.2598(10) 0.7682(7) 0.047(5) Uani 1 1 d . . . H42A H 0.6525 1.2993 0.7454 0.071 Uiso 1 1 calc R . . H42B H 0.7004 1.2175 0.7642 0.071 Uiso 1 1 calc R . . H42C H 0.6692 1.3039 0.7896 0.071 Uiso 1 1 calc R . . C43 C 0.5811(8) 1.0879(11) 0.7383(5) 0.068(5) Uani 1 1 d . . . H43A H 0.5442 1.0411 0.7428 0.103 Uiso 1 1 calc R . . H43B H 0.6240 1.0519 0.7370 0.103 Uiso 1 1 calc R . . H43C H 0.5733 1.1227 0.7145 0.103 Uiso 1 1 calc R . . C44 C 0.3813(6) 1.3511(11) 0.7710(4) 0.057(4) Uani 1 1 d . . . H44A H 0.3493 1.2960 0.7698 0.085 Uiso 1 1 calc R . . H44B H 0.3640 1.4066 0.7561 0.085 Uiso 1 1 calc R . . H44C H 0.3872 1.3717 0.7973 0.085 Uiso 1 1 calc R . . C45 C 0.5140(9) 1.4266(11) 0.7363(5) 0.083(6) Uani 1 1 d . . . H45A H 0.5176 1.4712 0.7580 0.125 Uiso 1 1 calc R . . H45B H 0.4895 1.4597 0.7159 0.125 Uiso 1 1 calc R . . H45C H 0.5594 1.4088 0.7276 0.125 Uiso 1 1 calc R . . C46 C 0.4472(11) 1.2393(11) 0.7074(5) 0.054(5) Uani 1 1 d . . . H46A H 0.4893 1.2254 0.6938 0.081 Uiso 1 1 calc R . . H46B H 0.4171 1.2782 0.6913 0.081 Uiso 1 1 calc R . . H46C H 0.4251 1.1770 0.7141 0.081 Uiso 1 1 calc R . . C47 C 0.5798(7) 1.4005(11) 0.8542(5) 0.072(5) Uani 1 1 d . . . H47A H 0.5901 1.3409 0.8687 0.107 Uiso 1 1 calc R . . H47B H 0.6157 1.4493 0.8579 0.107 Uiso 1 1 calc R . . H47C H 0.5765 1.3837 0.8274 0.107 Uiso 1 1 calc R . . C48 C 0.5074(9) 1.5056(12) 0.9201(5) 0.070(5) Uani 1 1 d . . . H48A H 0.4711 1.5527 0.9257 0.105 Uiso 1 1 calc R . . H48B H 0.5511 1.5392 0.9217 0.105 Uiso 1 1 calc R . . H48C H 0.5060 1.4514 0.9384 0.105 Uiso 1 1 calc R . . C49 C 0.4828(7) 1.5623(9) 0.8384(5) 0.067(5) Uani 1 1 d . . . H49A H 0.4647 1.5388 0.8143 0.101 Uiso 1 1 calc R . . H49B H 0.5262 1.5954 0.8341 0.101 Uiso 1 1 calc R . . H49C H 0.4509 1.6089 0.8498 0.101 Uiso 1 1 calc R . . C50 C 0.3296(7) 1.5265(10) 0.8842(5) 0.068(5) Uani 1 1 d . . . H50A H 0.3597 1.5666 0.9000 0.102 Uiso 1 1 calc R . . H50B H 0.2829 1.5342 0.8929 0.102 Uiso 1 1 calc R . . H50C H 0.3331 1.5483 0.8579 0.102 Uiso 1 1 calc R . . C51 C 0.3470(7) 1.3582(12) 0.9408(4) 0.064(4) Uani 1 1 d . . . H51A H 0.3537 1.2869 0.9437 0.096 Uiso 1 1 calc R . . H51B H 0.3020 1.3762 0.9500 0.096 Uiso 1 1 calc R . . H51C H 0.3813 1.3937 0.9554 0.096 Uiso 1 1 calc R . . C52 C 0.2832(6) 1.3285(13) 0.8634(5) 0.062(4) Uani 1 1 d . . . H52A H 0.2630 1.3726 0.8446 0.093 Uiso 1 1 calc R . . H52B H 0.2489 1.3099 0.8821 0.093 Uiso 1 1 calc R . . H52C H 0.3002 1.2690 0.8509 0.093 Uiso 1 1 calc R . . C53 C 0.2977(13) 0.7639(12) 0.8104(8) 0.076(7) Uani 1 1 d . . . H53A H 0.3178 0.8281 0.8043 0.113 Uiso 1 1 calc R . . H53B H 0.3283 0.7267 0.8268 0.113 Uiso 1 1 calc R . . H53C H 0.2545 0.7741 0.8233 0.113 Uiso 1 1 calc R . . C54 C 0.2356(7) 0.5763(10) 0.7801(5) 0.063(4) Uani 1 1 d . . . H54A H 0.2228 0.5828 0.8067 0.095 Uiso 1 1 calc R . . H54B H 0.2647 0.5184 0.7770 0.095 Uiso 1 1 calc R . . H54C H 0.1948 0.5683 0.7648 0.095 Uiso 1 1 calc R . . C55 C 0.3664(7) 0.6502(11) 0.7464(5) 0.062(4) Uani 1 1 d . . . H55A H 0.3599 0.5997 0.7269 0.093 Uiso 1 1 calc R . . H55B H 0.3931 0.6226 0.7672 0.093 Uiso 1 1 calc R . . H55C H 0.3903 0.7069 0.7356 0.093 Uiso 1 1 calc R . . C56 C 0.1649(6) 0.9157(12) 0.7750(5) 0.069(5) Uani 1 1 d . . . H56A H 0.1669 0.8839 0.7998 0.104 Uiso 1 1 calc R . . H56B H 0.1238 0.9559 0.7733 0.104 Uiso 1 1 calc R . . H56C H 0.2046 0.9580 0.7717 0.104 Uiso 1 1 calc R . . C57 C 0.0887(12) 0.7340(14) 0.7456(8) 0.090(8) Uani 1 1 d . . . H57A H 0.0867 0.6837 0.7258 0.135 Uiso 1 1 calc R . . H57B H 0.0470 0.7731 0.7453 0.135 Uiso 1 1 calc R . . H57C H 0.0936 0.7019 0.7702 0.135 Uiso 1 1 calc R . . C58 C 0.1480(7) 0.8850(10) 0.6910(4) 0.051(3) Uani 1 1 d . . . H58A H 0.1849 0.9315 0.6862 0.076 Uiso 1 1 calc R . . H58B H 0.1052 0.9212 0.6925 0.076 Uiso 1 1 calc R . . H58C H 0.1457 0.8369 0.6703 0.076 Uiso 1 1 calc R . . C59 C 0.3993(8) 0.6456(14) 0.5760(5) 0.080(5) Uani 1 1 d . . . H59A H 0.3617 0.6142 0.5627 0.119 Uiso 1 1 calc R . . H59B H 0.4421 0.6240 0.5649 0.119 Uiso 1 1 calc R . . H59C H 0.3954 0.7175 0.5738 0.119 Uiso 1 1 calc R . . C60 C 0.4213(7) 0.4722(11) 0.6308(6) 0.072(5) Uani 1 1 d . . . H60A H 0.4131 0.4493 0.6567 0.108 Uiso 1 1 calc R . . H60B H 0.4692 0.4642 0.6246 0.108 Uiso 1 1 calc R . . H60C H 0.3938 0.4334 0.6133 0.108 Uiso 1 1 calc R . . C61 C 0.4679(6) 0.6746(13) 0.6551(6) 0.069(5) Uani 1 1 d . . . H61A H 0.4620 0.7463 0.6535 0.103 Uiso 1 1 calc R . . H61B H 0.5119 0.6563 0.6446 0.103 Uiso 1 1 calc R . . H61C H 0.4656 0.6540 0.6816 0.103 Uiso 1 1 calc R . . C62 C 0.1724(6) 0.5993(11) 0.6627(4) 0.056(4) Uani 1 1 d . . . H62A H 0.1748 0.6118 0.6899 0.084 Uiso 1 1 calc R . . H62B H 0.1351 0.5538 0.6574 0.084 Uiso 1 1 calc R . . H62C H 0.1648 0.6617 0.6494 0.084 Uiso 1 1 calc R . . C63 C 0.2696(8) 0.4345(10) 0.6782(5) 0.066(4) Uani 1 1 d . . . H63A H 0.3149 0.4077 0.6739 0.100 Uiso 1 1 calc R . . H63B H 0.2358 0.3833 0.6731 0.100 Uiso 1 1 calc R . . H63C H 0.2657 0.4561 0.7045 0.100 Uiso 1 1 calc R . . C64 C 0.2405(9) 0.4851(12) 0.5975(5) 0.080(5) Uani 1 1 d . . . H64A H 0.2186 0.5335 0.5810 0.121 Uiso 1 1 calc R . . H64B H 0.2115 0.4268 0.6000 0.121 Uiso 1 1 calc R . . H64C H 0.2840 0.4657 0.5866 0.121 Uiso 1 1 calc R . . C65 C 0.1959(10) 0.2783(15) 0.4729(6) 0.097(6) Uiso 1 1 d D . . C66 C 0.2114(11) 0.3585(16) 0.4968(7) 0.130(8) Uiso 1 1 d D . . H66 H 0.1925 0.3636 0.5213 0.156 Uiso 1 1 calc R . . C67 C 0.2555(11) 0.4297(17) 0.4831(7) 0.129(8) Uiso 1 1 d D . . H67 H 0.2651 0.4857 0.4984 0.155 Uiso 1 1 calc R . . C68 C 0.2860(12) 0.4220(18) 0.4480(7) 0.132(8) Uiso 1 1 d D . . H68 H 0.3168 0.4712 0.4397 0.158 Uiso 1 1 calc R . . C69 C 0.2708(10) 0.3407(14) 0.4249(7) 0.112(7) Uiso 1 1 d D . . H69 H 0.2917 0.3343 0.4009 0.134 Uiso 1 1 calc R . . C70 C 0.2252(10) 0.2696(14) 0.4373(6) 0.081(6) Uiso 1 1 d D . . H70 H 0.2141 0.2152 0.4215 0.097 Uiso 1 1 calc R . . C71 C 0.1424(14) 0.222(2) 0.4934(10) 0.154(11) Uiso 1 1 d . . . H71A H 0.1035 0.2117 0.4766 0.231 Uiso 1 1 calc R . . H71B H 0.1281 0.2588 0.5157 0.231 Uiso 1 1 calc R . . H71C H 0.1604 0.1574 0.5011 0.231 Uiso 1 1 calc R . . C72 C 0.4456(14) 0.2039(19) 0.5368(8) 0.132(8) Uiso 1 1 d D . . C73 C 0.4733(10) 0.1144(15) 0.5237(7) 0.110(7) Uiso 1 1 d D . . H73 H 0.4593 0.0874 0.5003 0.132 Uiso 1 1 calc R . . C74 C 0.5215(10) 0.0657(15) 0.5457(6) 0.108(6) Uiso 1 1 d D . . H74 H 0.5395 0.0052 0.5367 0.129 Uiso 1 1 calc R . . C75 C 0.5444(12) 0.1019(18) 0.5802(7) 0.145(9) Uiso 1 1 d D . . H75 H 0.5791 0.0705 0.5943 0.174 Uiso 1 1 calc R . . C76 C 0.5123(11) 0.1881(17) 0.5925(8) 0.135(8) Uiso 1 1 d D . . H76 H 0.5223 0.2105 0.6172 0.162 Uiso 1 1 calc R . . C77 C 0.4665(13) 0.2441(17) 0.5713(8) 0.120(10) Uiso 1 1 d D . . H77 H 0.4504 0.3062 0.5799 0.144 Uiso 1 1 calc R . . C78 C 0.409(3) 0.282(4) 0.5132(17) 0.31(3) Uiso 1 1 d . . . H78A H 0.4115 0.2639 0.4865 0.468 Uiso 1 1 calc R . . H78B H 0.4312 0.3463 0.5170 0.468 Uiso 1 1 calc R . . H78C H 0.3620 0.2862 0.5211 0.468 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 Y1 0.0376(7) 0.0397(6) 0.0425(8) -0.0031(10) -0.0021(5) -0.0017(6) Y2 0.0361(7) 0.0426(6) 0.0393(7) -0.0003(10) -0.0016(5) -0.0009(6) Si1 0.040(2) 0.0444(19) 0.054(2) 0.0011(19) 0.0028(17) 0.0017(15) Si2 0.048(2) 0.047(2) 0.043(2) 0.001(2) 0.0008(16) 0.0003(15) Si3 0.052(2) 0.045(2) 0.061(3) -0.005(2) -0.0004(19) 0.0013(17) Si4 0.053(3) 0.049(2) 0.051(3) 0.001(2) 0.002(2) 0.0150(18) Si5 0.043(2) 0.046(2) 0.051(3) 0.002(2) -0.0043(16) -0.0051(14) Si6 0.042(2) 0.048(2) 0.049(2) -0.0009(19) 0.0022(17) -0.0014(15) Si7 0.046(3) 0.065(3) 0.058(3) -0.006(2) 0.007(2) 0.0014(19) Si8 0.056(2) 0.046(2) 0.056(3) -0.0068(19) -0.007(2) -0.0002(17) N1 0.042(6) 0.047(6) 0.059(8) -0.011(6) -0.003(6) 0.015(5) N2 0.043(6) 0.051(6) 0.041(7) 0.007(5) 0.002(5) 0.001(5) N3 0.052(6) 0.041(6) 0.047(7) 0.012(5) -0.015(6) -0.005(5) N4 0.039(6) 0.045(6) 0.048(7) -0.001(5) -0.002(5) -0.003(4) N5 0.020(6) 0.038(7) 0.046(10) -0.016(5) 0.000(6) 0.006(3) N6 0.049(6) 0.030(5) 0.052(7) -0.002(5) -0.004(5) -0.010(4) N7 0.051(9) 0.046(8) 0.026(8) -0.009(5) 0.001(7) 0.012(4) N8 0.029(5) 0.050(6) 0.046(7) -0.009(5) 0.001(5) 0.006(4) C1 0.071(10) 0.097(12) 0.032(8) -0.012(8) -0.006(7) -0.008(8) C2 0.049(9) 0.052(8) 0.058(10) 0.002(7) -0.003(7) 0.014(6) C3 0.026(7) 0.033(6) 0.066(11) -0.022(7) 0.017(7) 0.000(5) C4 0.033(7) 0.061(8) 0.039(8) -0.005(6) 0.002(6) -0.006(5) C5 0.075(10) 0.060(9) 0.054(10) -0.012(9) 0.002(8) -0.014(6) C6 0.007(5) 0.076(9) 0.044(8) 0.022(7) -0.002(5) -0.009(5) C7 0.053(8) 0.035(6) 0.061(10) 0.010(7) 0.003(7) 0.006(6) C8 0.084(11) 0.044(8) 0.061(10) 0.008(7) 0.008(8) 0.024(7) C9 0.048(9) 0.088(12) 0.066(11) 0.018(9) -0.005(8) 0.026(8) C10 0.050(9) 0.078(11) 0.055(10) 0.000(8) -0.018(7) 0.002(7) C11 0.043(8) 0.069(9) 0.042(8) 0.014(7) 0.007(6) 0.008(6) C12 0.089(12) 0.059(9) 0.066(11) 0.006(8) -0.009(9) 0.017(8) C13 0.128(15) 0.062(9) 0.072(13) -0.011(9) 0.023(11) 0.005(9) C14 0.080(13) 0.107(16) 0.120(19) -0.012(14) 0.029(11) -0.028(10) C15 0.068(12) 0.072(10) 0.055(13) -0.016(9) 0.007(9) -0.016(8) C16 0.087(13) 0.097(14) 0.113(18) -0.014(13) -0.046(12) 0.002(11) C17 0.106(18) 0.077(13) 0.10(2) -0.014(11) 0.024(15) 0.010(9) C18 0.046(8) 0.105(13) 0.030(8) 0.001(8) 0.013(6) -0.004(7) C19 0.061(9) 0.041(7) 0.037(8) -0.005(6) -0.004(7) -0.006(6) C20 0.049(9) 0.078(11) 0.024(7) -0.023(7) 0.010(6) 0.005(7) C21 0.042(8) 0.032(6) 0.079(12) -0.015(7) -0.017(7) -0.001(5) C22 0.022(7) 0.113(13) 0.067(12) -0.021(10) 0.018(6) -0.023(6) C23 0.079(10) 0.033(6) 0.031(7) 0.008(6) -0.004(6) 0.011(6) C24 0.056(8) 0.055(8) 0.032(7) 0.004(6) -0.012(6) -0.004(6) C25 0.061(10) 0.077(11) 0.069(12) 0.020(9) 0.002(8) -0.007(8) C26 0.094(14) 0.064(11) 0.115(18) 0.036(12) -0.010(12) 0.024(9) C27 0.067(10) 0.066(10) 0.068(11) 0.015(9) -0.009(8) 0.013(8) C28 0.081(11) 0.062(9) 0.041(8) -0.003(7) 0.002(8) 0.005(8) C29 0.050(10) 0.051(9) 0.052(12) 0.005(6) -0.042(9) 0.010(5) C30 0.060(10) 0.091(13) 0.128(18) 0.010(13) -0.042(11) -0.014(9) C31 0.17(2) 0.108(15) 0.029(11) -0.021(11) -0.003(13) 0.039(16) C32 0.075(11) 0.033(7) 0.101(14) -0.013(8) -0.004(9) 0.010(6) C33 0.128(15) 0.048(8) 0.107(17) -0.002(10) 0.001(12) 0.007(9) C34 0.149(18) 0.052(11) 0.100(17) -0.018(11) 0.003(13) -0.023(10) C35 0.046(7) 0.051(8) 0.039(8) 0.001(6) 0.002(6) -0.012(6) C36 0.052(8) 0.043(7) 0.043(8) -0.007(6) -0.006(6) 0.011(6) C37 0.041(8) 0.064(9) 0.052(9) -0.004(7) -0.015(6) -0.006(6) C38 0.019(6) 0.069(8) 0.038(8) -0.012(6) -0.008(5) -0.006(5) C39 0.040(7) 0.043(7) 0.087(12) 0.003(8) -0.009(8) -0.013(6) C40 0.048(7) 0.043(7) 0.037(8) -0.004(6) -0.002(6) 0.000(5) C41 0.023(6) 0.046(7) 0.077(10) -0.012(7) 0.005(6) 0.010(5) C42 0.017(7) 0.060(9) 0.064(13) -0.014(7) -0.006(7) -0.004(5) C43 0.081(11) 0.050(8) 0.074(12) -0.007(8) 0.025(9) 0.015(7) C44 0.054(8) 0.058(8) 0.058(10) 0.002(8) 0.007(7) 0.020(6) C45 0.129(15) 0.044(8) 0.076(13) 0.020(9) 0.001(11) -0.029(9) C46 0.059(10) 0.086(12) 0.016(7) -0.001(6) -0.007(8) -0.009(7) C47 0.058(9) 0.055(8) 0.102(15) -0.039(9) -0.017(9) 0.015(7) C48 0.072(11) 0.056(9) 0.082(12) -0.030(8) 0.001(9) -0.004(7) C49 0.068(9) 0.041(7) 0.093(14) 0.006(9) -0.013(9) -0.004(6) C50 0.067(10) 0.056(9) 0.082(12) 0.003(9) 0.016(9) 0.032(7) C51 0.074(10) 0.079(10) 0.040(9) 0.016(8) -0.003(7) 0.009(8) C52 0.054(9) 0.076(11) 0.055(10) -0.007(9) -0.006(7) 0.014(7) C53 0.081(14) 0.052(9) 0.093(19) 0.003(10) -0.007(13) 0.000(8) C54 0.056(9) 0.052(8) 0.082(12) 0.009(8) 0.003(8) -0.002(6) C55 0.056(9) 0.053(8) 0.077(12) -0.012(8) -0.005(8) 0.011(7) C56 0.033(8) 0.085(11) 0.090(13) -0.037(10) 0.000(7) -0.004(7) C57 0.106(16) 0.078(12) 0.085(19) 0.011(11) 0.047(13) -0.009(10) C58 0.061(9) 0.050(8) 0.041(8) 0.022(7) 0.002(7) 0.011(6) C59 0.093(12) 0.103(13) 0.043(10) 0.001(9) 0.031(8) 0.016(10) C60 0.050(9) 0.060(9) 0.105(15) -0.018(10) 0.008(9) 0.014(7) C61 0.026(7) 0.074(11) 0.107(15) -0.013(10) -0.005(7) 0.005(6) C62 0.032(7) 0.086(10) 0.050(10) -0.004(8) 0.019(6) -0.018(6) C63 0.094(11) 0.042(7) 0.063(12) 0.027(8) 0.006(8) 0.010(7) C64 0.102(13) 0.057(10) 0.082(14) -0.018(9) -0.020(10) 0.017(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y1 N5 2.258(17) . ? Y1 N2 2.260(10) . ? Y1 N6 2.260(10) . ? Y1 N1 2.363(12) . ? Y1 C4 2.981(12) . ? Y1 Si1 3.292(4) . ? Y1 Si3 3.335(4) . ? Y2 N7 2.206(17) . ? Y2 N8 2.228(10) . ? Y2 N4 2.296(10) . ? Y2 N3 2.353(11) . ? Y2 C21 3.047(13) . ? Y2 Si6 3.285(4) . ? Y2 Si8 3.327(4) . ? Si1 N5 1.708(13) . ? Si1 C42 1.865(15) . ? Si1 C43 1.877(16) . ? Si1 C41 1.893(15) . ? Si2 N5 1.705(15) . ? Si2 C46 1.836(17) . ? Si2 C45 1.891(14) . ? Si2 C44 1.892(13) . ? Si3 N6 1.719(10) . ? Si3 C49 1.859(15) . ? Si3 C48 1.869(17) . ? Si3 C47 1.897(14) . ? Si4 N6 1.691(11) . ? Si4 C50 1.850(13) . ? Si4 C52 1.861(15) . ? Si4 C51 1.930(15) . ? Si5 N7 1.739(16) . ? Si5 C55 1.843(14) . ? Si5 C54 1.874(14) . ? Si5 C53 1.90(2) . ? Si6 N7 1.717(15) . ? Si6 C56 1.869(15) . ? Si6 C58 1.873(13) . ? Si6 C57 1.88(2) . ? Si7 N8 1.758(10) . ? Si7 C59 1.848(17) . ? Si7 C60 1.908(15) . ? Si7 C61 1.916(15) . ? Si8 N8 1.728(10) . ? Si8 C63 1.854(13) . ? Si8 C62 1.883(13) . ? Si8 C64 1.890(17) . ? N1 C2 1.336(17) . ? N1 C6 1.464(15) . ? N2 C4 1.317(16) . ? N2 C35 1.475(16) . ? N3 C19 1.341(17) . ? N3 C23 1.447(15) . ? N4 C21 1.350(18) . ? N4 C38 1.426(15) . ? C1 C2 1.49(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.43(2) . ? C3 C4 1.29(2) . ? C3 H3 0.9400 . ? C4 C5 1.524(17) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C7 1.384(18) . ? C6 C11 1.395(19) . ? C7 C8 1.371(19) . ? C7 C12 1.50(2) . ? C8 C9 1.42(2) . ? C8 H8 0.9400 . ? C9 C10 1.35(2) . ? C9 H9 0.9400 . ? C10 C11 1.431(19) . ? C10 H10 0.9400 . ? C11 C15 1.49(2) . ? C12 C13 1.51(2) . ? C12 C14 1.53(2) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C16 1.53(3) . ? C15 C17 1.54(4) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.542(18) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 H18C 0.9700 . ? C19 C20 1.407(19) . ? C20 C21 1.46(2) . ? C20 H20 0.9400 . ? C21 C22 1.510(16) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 C28 1.392(18) . ? C23 C24 1.426(18) . ? C24 C25 1.363(19) . ? C24 C29 1.544(18) . ? C25 C26 1.43(2) . ? C25 H25 0.9400 . ? C26 C27 1.33(2) . ? C26 H26 0.9400 . ? C27 C28 1.43(2) . ? C27 H27 0.9400 . ? C28 C32 1.55(2) . ? C29 C30 1.56(3) . ? C29 C31 1.57(3) . ? C29 H29 0.9900 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 C34 1.54(2) . ? C32 C33 1.56(2) . ? C32 H32 0.9900 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 H33C 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C35 C40 1.362(17) . ? C35 C36 1.374(17) . ? C36 C37 1.377(18) . ? C36 H36 0.9400 . ? C37 C38 1.444(18) . ? C37 H37 0.9400 . ? C38 C39 1.369(18) . ? C39 C40 1.389(19) . ? C39 H39 0.9400 . ? C40 H40 0.9400 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 H43C 0.9700 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 H44C 0.9700 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 H45C 0.9700 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 H46C 0.9700 . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C47 H47C 0.9700 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 H48C 0.9700 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C49 H49C 0.9700 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C51 H51C 0.9700 . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C52 H52C 0.9700 . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 H53C 0.9700 . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 H54C 0.9700 . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 H55C 0.9700 . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C56 H56C 0.9700 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C58 H58C 0.9700 . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C59 H59C 0.9700 . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C60 H60C 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 H61C 0.9700 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 H62C 0.9700 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 H63C 0.9700 . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 H64C 0.9700 . ? C65 C70 1.380(16) . ? C65 C66 1.398(17) . ? C65 C71 1.48(3) . ? C66 C67 1.373(17) . ? C66 H66 0.9400 . ? C67 C68 1.372(17) . ? C67 H67 0.9400 . ? C68 C69 1.392(17) . ? C68 H68 0.9400 . ? C69 C70 1.378(16) . ? C69 H69 0.9400 . ? C70 H70 0.9400 . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C71 H71C 0.9700 . ? C72 C77 1.388(18) . ? C72 C73 1.393(17) . ? C72 C78 1.51(5) . ? C73 C74 1.383(16) . ? C73 H73 0.9400 . ? C74 C75 1.380(17) . ? C74 H74 0.9400 . ? C75 C76 1.384(17) . ? C75 H75 0.9400 . ? C76 C77 1.386(17) . ? C76 H76 0.9400 . ? C77 H77 0.9400 . ? C78 H78A 0.9700 . ? C78 H78B 0.9700 . ? C78 H78C 0.9700 . ? 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 N5 Y1 N2 97.9(4) . . ? N5 Y1 N6 110.4(4) . . ? N2 Y1 N6 121.2(3) . . ? N5 Y1 N1 137.5(4) . . ? N2 Y1 N1 80.8(4) . . ? N6 Y1 N1 106.1(4) . . ? N5 Y1 C4 121.5(4) . . ? N2 Y1 C4 24.5(4) . . ? N6 Y1 C4 102.8(4) . . ? N1 Y1 C4 68.8(4) . . ? N5 Y1 Si1 28.9(3) . . ? N2 Y1 Si1 100.6(3) . . ? N6 Y1 Si1 128.6(3) . . ? N1 Y1 Si1 109.1(3) . . ? C4 Y1 Si1 124.2(3) . . ? N5 Y1 Si3 93.8(2) . . ? N2 Y1 Si3 148.9(3) . . ? N6 Y1 Si3 28.3(2) . . ? N1 Y1 Si3 109.0(3) . . ? C4 Y1 Si3 130.7(3) . . ? Si1 Y1 Si3 103.54(10) . . ? N7 Y2 N8 111.2(4) . . ? N7 Y2 N4 97.0(5) . . ? N8 Y2 N4 122.6(3) . . ? N7 Y2 N3 137.9(4) . . ? N8 Y2 N3 105.4(4) . . ? N4 Y2 N3 79.6(4) . . ? N7 Y2 C21 120.3(5) . . ? N8 Y2 C21 103.3(4) . . ? N4 Y2 C21 24.5(4) . . ? N3 Y2 C21 68.3(4) . . ? N7 Y2 Si6 28.7(4) . . ? N8 Y2 Si6 129.2(3) . . ? N4 Y2 Si6 99.2(3) . . ? N3 Y2 Si6 109.8(3) . . ? C21 Y2 Si6 123.1(3) . . ? N7 Y2 Si8 94.0(3) . . ? N8 Y2 Si8 28.3(2) . . ? N4 Y2 Si8 150.2(3) . . ? N3 Y2 Si8 109.6(3) . . ? C21 Y2 Si8 131.5(3) . . ? Si6 Y2 Si8 103.69(10) . . ? N5 Si1 C42 115.5(6) . . ? N5 Si1 C43 113.1(7) . . ? C42 Si1 C43 105.3(8) . . ? N5 Si1 C41 106.4(7) . . ? C42 Si1 C41 107.3(7) . . ? C43 Si1 C41 109.1(7) . . ? N5 Si1 Y1 39.7(6) . . ? C42 Si1 Y1 127.0(6) . . ? C43 Si1 Y1 127.0(5) . . ? C41 Si1 Y1 66.7(4) . . ? N5 Si2 C46 114.3(7) . . ? N5 Si2 C45 111.8(7) . . ? C46 Si2 C45 107.6(8) . . ? N5 Si2 C44 109.4(7) . . ? C46 Si2 C44 106.2(9) . . ? C45 Si2 C44 107.1(7) . . ? N6 Si3 C49 114.5(6) . . ? N6 Si3 C48 112.3(7) . . ? C49 Si3 C48 107.5(8) . . ? N6 Si3 C47 110.6(6) . . ? C49 Si3 C47 102.8(8) . . ? C48 Si3 C47 108.5(7) . . ? N6 Si3 Y1 38.5(3) . . ? C49 Si3 Y1 122.3(6) . . ? C48 Si3 Y1 129.1(6) . . ? C47 Si3 Y1 72.2(4) . . ? N6 Si4 C50 115.1(6) . . ? N6 Si4 C52 113.3(6) . . ? C50 Si4 C52 102.7(8) . . ? N6 Si4 C51 113.0(6) . . ? C50 Si4 C51 106.3(8) . . ? C52 Si4 C51 105.4(8) . . ? N7 Si5 C55 109.7(8) . . ? N7 Si5 C54 112.9(7) . . ? C55 Si5 C54 107.2(7) . . ? N7 Si5 C53 114.2(8) . . ? C55 Si5 C53 107.8(9) . . ? C54 Si5 C53 104.5(9) . . ? N7 Si6 C56 115.4(7) . . ? N7 Si6 C58 103.6(7) . . ? C56 Si6 C58 106.4(8) . . ? N7 Si6 C57 114.9(8) . . ? C56 Si6 C57 108.4(9) . . ? C58 Si6 C57 107.3(10) . . ? N7 Si6 Y2 38.1(6) . . ? C56 Si6 Y2 127.1(5) . . ? C58 Si6 Y2 65.5(4) . . ? C57 Si6 Y2 124.1(8) . . ? N8 Si7 C59 110.8(7) . . ? N8 Si7 C60 112.4(6) . . ? C59 Si7 C60 108.4(8) . . ? N8 Si7 C61 111.0(6) . . ? C59 Si7 C61 111.2(9) . . ? C60 Si7 C61 102.7(8) . . ? N8 Si8 C63 116.5(6) . . ? N8 Si8 C62 107.6(5) . . ? C63 Si8 C62 105.1(7) . . ? N8 Si8 C64 114.0(8) . . ? C63 Si8 C64 104.8(8) . . ? C62 Si8 C64 108.3(7) . . ? N8 Si8 Y2 37.7(3) . . ? C63 Si8 Y2 123.9(6) . . ? C62 Si8 Y2 70.0(4) . . ? C64 Si8 Y2 130.4(6) . . ? C2 N1 C6 114.3(12) . . ? C2 N1 Y1 108.7(8) . . ? C6 N1 Y1 136.9(8) . . ? C4 N2 C35 121.1(10) . . ? C4 N2 Y1 110.1(9) . . ? C35 N2 Y1 127.9(8) . . ? C19 N3 C23 113.9(11) . . ? C19 N3 Y2 108.8(8) . . ? C23 N3 Y2 136.9(9) . . ? C21 N4 C38 116.6(10) . . ? C21 N4 Y2 110.7(8) . . ? C38 N4 Y2 130.2(8) . . ? Si2 N5 Si1 126.5(10) . . ? Si2 N5 Y1 121.9(7) . . ? Si1 N5 Y1 111.4(8) . . ? Si4 N6 Si3 118.7(6) . . ? Si4 N6 Y1 128.0(5) . . ? Si3 N6 Y1 113.2(5) . . ? Si6 N7 Si5 123.5(10) . . ? Si6 N7 Y2 113.2(8) . . ? Si5 N7 Y2 123.2(8) . . ? Si8 N8 Si7 118.7(6) . . ? Si8 N8 Y2 113.9(5) . . ? Si7 N8 Y2 127.3(5) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 119.0(14) . . ? N1 C2 C1 125.3(13) . . ? C3 C2 C1 115.4(13) . . ? C4 C3 C2 136.8(14) . . ? C4 C3 H3 111.6 . . ? C2 C3 H3 111.6 . . ? C3 C4 N2 121.6(12) . . ? C3 C4 C5 118.5(12) . . ? N2 C4 C5 119.5(13) . . ? C3 C4 Y1 82.3(9) . . ? N2 C4 Y1 45.4(6) . . ? C5 C4 Y1 154.0(10) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 120.8(11) . . ? C7 C6 N1 120.7(11) . . ? C11 C6 N1 118.4(12) . . ? C8 C7 C6 119.6(13) . . ? C8 C7 C12 118.3(12) . . ? C6 C7 C12 122.0(12) . . ? C7 C8 C9 120.9(13) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 119.5(13) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C11 120.5(14) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C6 C11 C10 118.6(13) . . ? C6 C11 C15 123.2(14) . . ? C10 C11 C15 118.1(15) . . ? C7 C12 C13 111.5(14) . . ? C7 C12 C14 113.6(15) . . ? C13 C12 C14 110.5(14) . . ? C7 C12 H12 107.0 . . ? C13 C12 H12 107.0 . . ? C14 C12 H12 107.0 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C16 113.9(17) . . ? C11 C15 C17 113.0(17) . . ? C16 C15 C17 104.2(18) . . ? C11 C15 H15 108.5 . . ? C16 C15 H15 108.5 . . ? C17 C15 H15 108.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 C20 124.6(13) . . ? N3 C19 C18 120.8(12) . . ? C20 C19 C18 114.5(12) . . ? C19 C20 C21 124.8(13) . . ? C19 C20 H20 117.6 . . ? C21 C20 H20 117.6 . . ? N4 C21 C20 121.2(12) . . ? N4 C21 C22 122.1(14) . . ? C20 C21 C22 116.6(14) . . ? N4 C21 Y2 44.8(6) . . ? C20 C21 Y2 80.6(8) . . ? C22 C21 Y2 153.6(11) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C28 C23 C24 119.9(12) . . ? C28 C23 N3 116.8(12) . . ? C24 C23 N3 123.3(11) . . ? C25 C24 C23 118.6(14) . . ? C25 C24 C29 118.9(13) . . ? C23 C24 C29 122.5(12) . . ? C24 C25 C26 122.5(17) . . ? C24 C25 H25 118.7 . . ? C26 C25 H25 118.7 . . ? C27 C26 C25 118.0(16) . . ? C27 C26 H26 121.0 . . ? C25 C26 H26 121.0 . . ? C26 C27 C28 122.4(15) . . ? C26 C27 H27 118.8 . . ? C28 C27 H27 118.8 . . ? C23 C28 C27 118.6(15) . . ? C23 C28 C32 124.0(13) . . ? C27 C28 C32 117.3(14) . . ? C24 C29 C30 111.5(15) . . ? C24 C29 C31 112.7(16) . . ? C30 C29 C31 114.9(17) . . ? C24 C29 H29 105.6 . . ? C30 C29 H29 105.6 . . ? C31 C29 H29 105.6 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C34 C32 C28 109.9(15) . . ? C34 C32 C33 109.5(13) . . ? C28 C32 C33 111.4(13) . . ? C34 C32 H32 108.7 . . ? C28 C32 H32 108.7 . . ? C33 C32 H32 108.7 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C40 C35 C36 117.8(13) . . ? C40 C35 N2 120.5(12) . . ? C36 C35 N2 121.7(12) . . ? C35 C36 C37 122.3(12) . . ? C35 C36 H36 118.9 . . ? C37 C36 H36 118.9 . . ? C36 C37 C38 119.0(12) . . ? C36 C37 H37 120.5 . . ? C38 C37 H37 120.5 . . ? C39 C38 N4 125.2(12) . . ? C39 C38 C37 117.9(13) . . ? N4 C38 C37 116.5(10) . . ? C38 C39 C40 120.2(13) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C35 C40 C39 122.6(13) . . ? C35 C40 H40 118.7 . . ? C39 C40 H40 118.7 . . ? Si1 C41 H41A 109.5 . . ? Si1 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si1 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si1 C42 H42A 109.5 . . ? Si1 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si1 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si1 C43 H43A 109.5 . . ? Si1 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si1 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si2 C44 H44A 109.5 . . ? Si2 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si2 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? Si2 C45 H45A 109.5 . . ? Si2 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? Si2 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? Si2 C46 H46A 109.5 . . ? Si2 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si2 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? Si3 C47 H47A 109.5 . . ? Si3 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? Si3 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Si3 C48 H48A 109.5 . . ? Si3 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? Si3 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si3 C49 H49A 109.5 . . ? Si3 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? Si3 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Si4 C50 H50A 109.5 . . ? Si4 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? Si4 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? Si4 C51 H51A 109.5 . . ? Si4 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Si4 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Si4 C52 H52A 109.5 . . ? Si4 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Si4 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? Si5 C53 H53A 109.5 . . ? Si5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Si5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? Si5 C54 H54A 109.5 . . ? Si5 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si5 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si5 C55 H55A 109.5 . . ? Si5 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si5 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? Si6 C56 H56A 109.5 . . ? Si6 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? Si6 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Si6 C57 H57A 109.5 . . ? Si6 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? Si6 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? Si6 C58 H58A 109.5 . . ? Si6 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? Si6 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si7 C59 H59A 109.5 . . ? Si7 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? Si7 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si7 C60 H60A 109.5 . . ? Si7 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? Si7 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? Si7 C61 H61A 109.5 . . ? Si7 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? Si7 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? Si8 C62 H62A 109.5 . . ? Si8 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? Si8 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? Si8 C63 H63A 109.5 . . ? Si8 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? Si8 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? Si8 C64 H64A 109.5 . . ? Si8 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? Si8 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C70 C65 C66 121(2) . . ? C70 C65 C71 134(2) . . ? C66 C65 C71 105(2) . . ? C67 C66 C65 118(2) . . ? C67 C66 H66 121.2 . . ? C65 C66 H66 121.2 . . ? C68 C67 C66 122(2) . . ? C68 C67 H67 118.8 . . ? C66 C67 H67 118.8 . . ? C67 C68 C69 119(2) . . ? C67 C68 H68 120.3 . . ? C69 C68 H68 120.3 . . ? C70 C69 C68 120(2) . . ? C70 C69 H69 120.1 . . ? C68 C69 H69 120.1 . . ? C69 C70 C65 120(2) . . ? C69 C70 H70 120.1 . . ? C65 C70 H70 120.1 . . ? C65 C71 H71A 109.5 . . ? C65 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C65 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C77 C72 C73 120(3) . . ? C77 C72 C78 110(3) . . ? C73 C72 C78 127(3) . . ? C74 C73 C72 119(2) . . ? C74 C73 H73 120.4 . . ? C72 C73 H73 120.4 . . ? C75 C74 C73 123(2) . . ? C75 C74 H74 118.4 . . ? C73 C74 H74 118.4 . . ? C74 C75 C76 115(2) . . ? C74 C75 H75 122.7 . . ? C76 C75 H75 122.7 . . ? C75 C76 C77 126(3) . . ? C75 C76 H76 117.2 . . ? C77 C76 H76 117.2 . . ? C76 C77 C72 117(3) . . ? C76 C77 H77 121.7 . . ? C72 C77 H77 121.7 . . ? C72 C78 H78A 109.5 . . ? C72 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C72 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 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 Y1 Si1 N5 87.3(6) . . . . ? N6 Y1 Si1 N5 -58.2(7) . . . . ? N1 Y1 Si1 N5 171.1(7) . . . . ? C4 Y1 Si1 N5 94.3(7) . . . . ? Si3 Y1 Si1 N5 -72.9(6) . . . . ? N5 Y1 Si1 C42 86.2(9) . . . . ? N2 Y1 Si1 C42 173.5(8) . . . . ? N6 Y1 Si1 C42 28.0(8) . . . . ? N1 Y1 Si1 C42 -102.6(8) . . . . ? C4 Y1 Si1 C42 -179.5(8) . . . . ? Si3 Y1 Si1 C42 13.3(7) . . . . ? N5 Y1 Si1 C43 -82.2(9) . . . . ? N2 Y1 Si1 C43 5.1(7) . . . . ? N6 Y1 Si1 C43 -140.4(7) . . . . ? N1 Y1 Si1 C43 88.9(7) . . . . ? C4 Y1 Si1 C43 12.1(7) . . . . ? Si3 Y1 Si1 C43 -155.1(6) . . . . ? N5 Y1 Si1 C41 -179.2(8) . . . . ? N2 Y1 Si1 C41 -91.9(5) . . . . ? N6 Y1 Si1 C41 122.6(6) . . . . ? N1 Y1 Si1 C41 -8.1(5) . . . . ? C4 Y1 Si1 C41 -84.9(5) . . . . ? Si3 Y1 Si1 C41 107.9(5) . . . . ? N5 Y1 Si3 N6 127.8(7) . . . . ? N2 Y1 Si3 N6 15.5(8) . . . . ? N1 Y1 Si3 N6 -88.7(7) . . . . ? C4 Y1 Si3 N6 -10.7(7) . . . . ? Si1 Y1 Si3 N6 155.3(6) . . . . ? N5 Y1 Si3 C49 38.2(7) . . . . ? N2 Y1 Si3 C49 -74.1(8) . . . . ? N6 Y1 Si3 C49 -89.6(8) . . . . ? N1 Y1 Si3 C49 -178.3(6) . . . . ? C4 Y1 Si3 C49 -100.3(7) . . . . ? Si1 Y1 Si3 C49 65.7(6) . . . . ? N5 Y1 Si3 C48 -155.8(8) . . . . ? N2 Y1 Si3 C48 92.0(9) . . . . ? N6 Y1 Si3 C48 76.5(9) . . . . ? N1 Y1 Si3 C48 -12.2(8) . . . . ? C4 Y1 Si3 C48 65.8(8) . . . . ? Si1 Y1 Si3 C48 -128.2(7) . . . . ? N5 Y1 Si3 C47 -56.0(7) . . . . ? N2 Y1 Si3 C47 -168.2(8) . . . . ? N6 Y1 Si3 C47 176.3(9) . . . . ? N1 Y1 Si3 C47 87.6(7) . . . . ? C4 Y1 Si3 C47 165.6(7) . . . . ? Si1 Y1 Si3 C47 -28.4(6) . . . . ? N8 Y2 Si6 N7 58.8(8) . . . . ? N4 Y2 Si6 N7 -87.8(8) . . . . ? N3 Y2 Si6 N7 -170.0(8) . . . . ? C21 Y2 Si6 N7 -93.6(8) . . . . ? Si8 Y2 Si6 N7 72.9(7) . . . . ? N7 Y2 Si6 C56 84.7(10) . . . . ? N8 Y2 Si6 C56 143.5(8) . . . . ? N4 Y2 Si6 C56 -3.1(8) . . . . ? N3 Y2 Si6 C56 -85.4(8) . . . . ? C21 Y2 Si6 C56 -8.9(8) . . . . ? Si8 Y2 Si6 C56 157.6(7) . . . . ? N7 Y2 Si6 C58 177.2(9) . . . . ? N8 Y2 Si6 C58 -124.0(6) . . . . ? N4 Y2 Si6 C58 89.4(6) . . . . ? N3 Y2 Si6 C58 7.2(6) . . . . ? C21 Y2 Si6 C58 83.6(6) . . . . ? Si8 Y2 Si6 C58 -109.9(5) . . . . ? N7 Y2 Si6 C57 -87.8(12) . . . . ? N8 Y2 Si6 C57 -28.9(11) . . . . ? N4 Y2 Si6 C57 -175.6(10) . . . . ? N3 Y2 Si6 C57 102.2(11) . . . . ? C21 Y2 Si6 C57 178.6(11) . . . . ? Si8 Y2 Si6 C57 -14.9(10) . . . . ? N7 Y2 Si8 N8 -129.2(7) . . . . ? N4 Y2 Si8 N8 -17.5(9) . . . . ? N3 Y2 Si8 N8 86.2(7) . . . . ? C21 Y2 Si8 N8 8.3(7) . . . . ? Si6 Y2 Si8 N8 -156.6(6) . . . . ? N7 Y2 Si8 C63 -38.7(7) . . . . ? N8 Y2 Si8 C63 90.5(9) . . . . ? N4 Y2 Si8 C63 73.0(8) . . . . ? N3 Y2 Si8 C63 176.7(7) . . . . ? C21 Y2 Si8 C63 98.7(7) . . . . ? Si6 Y2 Si8 C63 -66.1(6) . . . . ? N7 Y2 Si8 C62 56.4(6) . . . . ? N8 Y2 Si8 C62 -174.4(8) . . . . ? N4 Y2 Si8 C62 168.1(8) . . . . ? N3 Y2 Si8 C62 -88.2(6) . . . . ? C21 Y2 Si8 C62 -166.1(6) . . . . ? Si6 Y2 Si8 C62 29.0(5) . . . . ? N7 Y2 Si8 C64 153.9(9) . . . . ? N8 Y2 Si8 C64 -76.9(10) . . . . ? N4 Y2 Si8 C64 -94.5(9) . . . . ? N3 Y2 Si8 C64 9.3(8) . . . . ? C21 Y2 Si8 C64 -68.7(8) . . . . ? Si6 Y2 Si8 C64 126.5(7) . . . . ? N5 Y1 N1 C2 -147.7(9) . . . . ? N2 Y1 N1 C2 -56.0(9) . . . . ? N6 Y1 N1 C2 64.0(9) . . . . ? C4 Y1 N1 C2 -33.8(8) . . . . ? Si1 Y1 N1 C2 -154.1(8) . . . . ? Si3 Y1 N1 C2 93.5(9) . . . . ? N5 Y1 N1 C6 36.0(15) . . . . ? N2 Y1 N1 C6 127.8(12) . . . . ? N6 Y1 N1 C6 -112.2(12) . . . . ? C4 Y1 N1 C6 150.0(13) . . . . ? Si1 Y1 N1 C6 29.7(13) . . . . ? Si3 Y1 N1 C6 -82.7(12) . . . . ? N5 Y1 N2 C4 -165.0(9) . . . . ? N6 Y1 N2 C4 -45.3(10) . . . . ? N1 Y1 N2 C4 58.0(9) . . . . ? Si1 Y1 N2 C4 165.9(8) . . . . ? Si3 Y1 N2 C4 -53.8(11) . . . . ? N5 Y1 N2 C35 4.0(10) . . . . ? N6 Y1 N2 C35 123.7(10) . . . . ? N1 Y1 N2 C35 -133.0(10) . . . . ? C4 Y1 N2 C35 168.9(16) . . . . ? Si1 Y1 N2 C35 -25.2(10) . . . . ? Si3 Y1 N2 C35 115.2(9) . . . . ? N7 Y2 N3 C19 146.0(9) . . . . ? N8 Y2 N3 C19 -64.2(9) . . . . ? N4 Y2 N3 C19 57.0(8) . . . . ? C21 Y2 N3 C19 34.3(8) . . . . ? Si6 Y2 N3 C19 153.1(7) . . . . ? Si8 Y2 N3 C19 -93.6(8) . . . . ? N7 Y2 N3 C23 -42.4(15) . . . . ? N8 Y2 N3 C23 107.4(12) . . . . ? N4 Y2 N3 C23 -131.4(12) . . . . ? C21 Y2 N3 C23 -154.1(13) . . . . ? Si6 Y2 N3 C23 -35.3(12) . . . . ? Si8 Y2 N3 C23 78.0(12) . . . . ? N7 Y2 N4 C21 162.8(9) . . . . ? N8 Y2 N4 C21 42.1(10) . . . . ? N3 Y2 N4 C21 -59.7(9) . . . . ? Si6 Y2 N4 C21 -168.3(8) . . . . ? Si8 Y2 N4 C21 51.9(12) . . . . ? N7 Y2 N4 C38 2.1(11) . . . . ? N8 Y2 N4 C38 -118.6(10) . . . . ? N3 Y2 N4 C38 139.6(11) . . . . ? C21 Y2 N4 C38 -160.7(16) . . . . ? Si6 Y2 N4 C38 31.0(10) . . . . ? Si8 Y2 N4 C38 -108.9(10) . . . . ? C46 Si2 N5 Si1 53.8(12) . . . . ? C45 Si2 N5 Si1 -68.8(10) . . . . ? C44 Si2 N5 Si1 172.8(8) . . . . ? C46 Si2 N5 Y1 -120.9(9) . . . . ? C45 Si2 N5 Y1 116.5(8) . . . . ? C44 Si2 N5 Y1 -1.9(9) . . . . ? C42 Si1 N5 Si2 66.8(12) . . . . ? C43 Si1 N5 Si2 -54.6(10) . . . . ? C41 Si1 N5 Si2 -174.4(7) . . . . ? Y1 Si1 N5 Si2 -175.2(12) . . . . ? C42 Si1 N5 Y1 -118.1(9) . . . . ? C43 Si1 N5 Y1 120.6(7) . . . . ? C41 Si1 N5 Y1 0.8(7) . . . . ? N2 Y1 N5 Si2 77.9(6) . . . . ? N6 Y1 N5 Si2 -49.7(8) . . . . ? N1 Y1 N5 Si2 162.9(5) . . . . ? C4 Y1 N5 Si2 70.6(7) . . . . ? Si1 Y1 N5 Si2 175.4(11) . . . . ? Si3 Y1 N5 Si2 -73.2(6) . . . . ? N2 Y1 N5 Si1 -97.5(6) . . . . ? N6 Y1 N5 Si1 134.9(5) . . . . ? N1 Y1 N5 Si1 -12.5(9) . . . . ? C4 Y1 N5 Si1 -104.8(7) . . . . ? Si3 Y1 N5 Si1 111.4(5) . . . . ? C50 Si4 N6 Si3 32.2(11) . . . . ? C52 Si4 N6 Si3 150.1(8) . . . . ? C51 Si4 N6 Si3 -90.1(9) . . . . ? C50 Si4 N6 Y1 -151.8(8) . . . . ? C52 Si4 N6 Y1 -34.0(10) . . . . ? C51 Si4 N6 Y1 85.9(9) . . . . ? C49 Si3 N6 Si4 -71.7(10) . . . . ? C48 Si3 N6 Si4 51.2(10) . . . . ? C47 Si3 N6 Si4 172.7(8) . . . . ? Y1 Si3 N6 Si4 176.5(11) . . . . ? C49 Si3 N6 Y1 111.8(7) . . . . ? C48 Si3 N6 Y1 -125.3(7) . . . . ? C47 Si3 N6 Y1 -3.8(9) . . . . ? N5 Y1 N6 Si4 126.6(8) . . . . ? N2 Y1 N6 Si4 13.2(10) . . . . ? N1 Y1 N6 Si4 -75.7(8) . . . . ? C4 Y1 N6 Si4 -4.4(8) . . . . ? Si1 Y1 N6 Si4 152.6(6) . . . . ? Si3 Y1 N6 Si4 -176.1(13) . . . . ? N5 Y1 N6 Si3 -57.3(7) . . . . ? N2 Y1 N6 Si3 -170.7(5) . . . . ? N1 Y1 N6 Si3 100.4(6) . . . . ? C4 Y1 N6 Si3 171.7(6) . . . . ? Si1 Y1 N6 Si3 -31.3(7) . . . . ? C56 Si6 N7 Si5 58.8(11) . . . . ? C58 Si6 N7 Si5 174.7(8) . . . . ? C57 Si6 N7 Si5 -68.5(14) . . . . ? Y2 Si6 N7 Si5 177.3(13) . . . . ? C56 Si6 N7 Y2 -118.5(8) . . . . ? C58 Si6 N7 Y2 -2.6(8) . . . . ? C57 Si6 N7 Y2 114.2(11) . . . . ? C55 Si5 N7 Si6 -173.5(8) . . . . ? C54 Si5 N7 Si6 66.9(10) . . . . ? C53 Si5 N7 Si6 -52.3(13) . . . . ? C55 Si5 N7 Y2 3.5(10) . . . . ? C54 Si5 N7 Y2 -116.0(9) . . . . ? C53 Si5 N7 Y2 124.7(10) . . . . ? N8 Y2 N7 Si6 -134.7(6) . . . . ? N4 Y2 N7 Si6 96.3(7) . . . . ? N3 Y2 N7 Si6 14.0(11) . . . . ? C21 Y2 N7 Si6 104.5(8) . . . . ? Si8 Y2 N7 Si6 -111.4(6) . . . . ? N8 Y2 N7 Si5 48.0(9) . . . . ? N4 Y2 N7 Si5 -81.0(7) . . . . ? N3 Y2 N7 Si5 -163.2(5) . . . . ? C21 Y2 N7 Si5 -72.8(7) . . . . ? Si6 Y2 N7 Si5 -177.3(13) . . . . ? Si8 Y2 N7 Si5 71.3(7) . . . . ? C63 Si8 N8 Si7 70.5(10) . . . . ? C62 Si8 N8 Si7 -171.9(7) . . . . ? C64 Si8 N8 Si7 -51.7(9) . . . . ? Y2 Si8 N8 Si7 -177.4(11) . . . . ? C63 Si8 N8 Y2 -112.0(7) . . . . ? C62 Si8 N8 Y2 5.5(8) . . . . ? C64 Si8 N8 Y2 125.7(7) . . . . ? C59 Si7 N8 Si8 91.6(9) . . . . ? C60 Si7 N8 Si8 -29.9(10) . . . . ? C61 Si7 N8 Si8 -144.3(8) . . . . ? C59 Si7 N8 Y2 -85.5(10) . . . . ? C60 Si7 N8 Y2 153.0(8) . . . . ? C61 Si7 N8 Y2 38.7(10) . . . . ? N7 Y2 N8 Si8 56.0(8) . . . . ? N4 Y2 N8 Si8 169.8(5) . . . . ? N3 Y2 N8 Si8 -102.8(6) . . . . ? C21 Y2 N8 Si8 -173.7(6) . . . . ? Si6 Y2 N8 Si8 29.8(8) . . . . ? N7 Y2 N8 Si7 -126.8(8) . . . . ? N4 Y2 N8 Si7 -13.1(9) . . . . ? N3 Y2 N8 Si7 74.3(8) . . . . ? C21 Y2 N8 Si7 3.5(8) . . . . ? Si6 Y2 N8 Si7 -153.0(5) . . . . ? Si8 Y2 N8 Si7 177.2(12) . . . . ? C6 N1 C2 C3 -152.5(12) . . . . ? Y1 N1 C2 C3 30.3(14) . . . . ? C6 N1 C2 C1 20.6(19) . . . . ? Y1 N1 C2 C1 -156.6(12) . . . . ? N1 C2 C3 C4 23(3) . . . . ? C1 C2 C3 C4 -150.7(18) . . . . ? C2 C3 C4 N2 -22(3) . . . . ? C2 C3 C4 C5 150.6(16) . . . . ? C2 C3 C4 Y1 -46.0(19) . . . . ? C35 N2 C4 C3 156.2(13) . . . . ? Y1 N2 C4 C3 -34.0(16) . . . . ? C35 N2 C4 C5 -16.6(19) . . . . ? Y1 N2 C4 C5 153.2(10) . . . . ? C35 N2 C4 Y1 -169.8(14) . . . . ? N5 Y1 C4 C3 168.8(8) . . . . ? N2 Y1 C4 C3 151.3(14) . . . . ? N6 Y1 C4 C3 -67.3(9) . . . . ? N1 Y1 C4 C3 35.2(8) . . . . ? Si1 Y1 C4 C3 134.4(8) . . . . ? Si3 Y1 C4 C3 -62.1(9) . . . . ? N5 Y1 C4 N2 17.5(10) . . . . ? N6 Y1 C4 N2 141.5(9) . . . . ? N1 Y1 C4 N2 -116.1(9) . . . . ? Si1 Y1 C4 N2 -16.9(10) . . . . ? Si3 Y1 C4 N2 146.6(7) . . . . ? N5 Y1 C4 C5 -46(2) . . . . ? N2 Y1 C4 C5 -64(2) . . . . ? N6 Y1 C4 C5 78(2) . . . . ? N1 Y1 C4 C5 -180(2) . . . . ? Si1 Y1 C4 C5 -80(2) . . . . ? Si3 Y1 C4 C5 83(2) . . . . ? C2 N1 C6 C7 82.1(15) . . . . ? Y1 N1 C6 C7 -101.8(13) . . . . ? C2 N1 C6 C11 -102.2(13) . . . . ? Y1 N1 C6 C11 73.9(16) . . . . ? C11 C6 C7 C8 5(2) . . . . ? N1 C6 C7 C8 -179.5(13) . . . . ? C11 C6 C7 C12 -178.1(13) . . . . ? N1 C6 C7 C12 -2(2) . . . . ? C6 C7 C8 C9 -2(2) . . . . ? C12 C7 C8 C9 -178.8(15) . . . . ? C7 C8 C9 C10 -1(2) . . . . ? C8 C9 C10 C11 1(2) . . . . ? C7 C6 C11 C10 -5(2) . . . . ? N1 C6 C11 C10 179.0(12) . . . . ? C7 C6 C11 C15 178.3(15) . . . . ? N1 C6 C11 C15 3(2) . . . . ? C9 C10 C11 C6 3(2) . . . . ? C9 C10 C11 C15 179.2(16) . . . . ? C8 C7 C12 C13 -51.3(19) . . . . ? C6 C7 C12 C13 131.6(15) . . . . ? C8 C7 C12 C14 74.3(19) . . . . ? C6 C7 C12 C14 -102.7(17) . . . . ? C6 C11 C15 C16 -140.3(17) . . . . ? C10 C11 C15 C16 43(2) . . . . ? C6 C11 C15 C17 101(2) . . . . ? C10 C11 C15 C17 -75(2) . . . . ? C23 N3 C19 C20 163.0(13) . . . . ? Y2 N3 C19 C20 -23.3(15) . . . . ? C23 N3 C19 C18 -19.1(17) . . . . ? Y2 N3 C19 C18 154.6(11) . . . . ? N3 C19 C20 C21 -36(2) . . . . ? C18 C19 C20 C21 145.6(16) . . . . ? C38 N4 C21 C20 -168.1(13) . . . . ? Y2 N4 C21 C20 28.3(15) . . . . ? C38 N4 C21 C22 13.4(18) . . . . ? Y2 N4 C21 C22 -150.3(11) . . . . ? C38 N4 C21 Y2 163.6(14) . . . . ? C19 C20 C21 N4 34(2) . . . . ? C19 C20 C21 C22 -147.4(15) . . . . ? C19 C20 C21 Y2 53.7(15) . . . . ? N7 Y2 C21 N4 -19.9(10) . . . . ? N8 Y2 C21 N4 -144.5(9) . . . . ? N3 Y2 C21 N4 113.9(9) . . . . ? Si6 Y2 C21 N4 13.8(10) . . . . ? Si8 Y2 C21 N4 -148.5(7) . . . . ? N7 Y2 C21 C20 -175.6(8) . . . . ? N8 Y2 C21 C20 59.8(9) . . . . ? N4 Y2 C21 C20 -155.7(14) . . . . ? N3 Y2 C21 C20 -41.8(8) . . . . ? Si6 Y2 C21 C20 -141.9(8) . . . . ? Si8 Y2 C21 C20 55.8(9) . . . . ? N7 Y2 C21 C22 51(2) . . . . ? N8 Y2 C21 C22 -74(2) . . . . ? N4 Y2 C21 C22 71(2) . . . . ? N3 Y2 C21 C22 -175(2) . . . . ? Si6 Y2 C21 C22 85(2) . . . . ? Si8 Y2 C21 C22 -78(2) . . . . ? C19 N3 C23 C28 -81.3(15) . . . . ? Y2 N3 C23 C28 107.4(14) . . . . ? C19 N3 C23 C24 101.2(15) . . . . ? Y2 N3 C23 C24 -70.1(18) . . . . ? C28 C23 C24 C25 3(2) . . . . ? N3 C23 C24 C25 -179.8(13) . . . . ? C28 C23 C24 C29 -179.3(16) . . . . ? N3 C23 C24 C29 -2(2) . . . . ? C23 C24 C25 C26 -2(2) . . . . ? C29 C24 C25 C26 179.9(17) . . . . ? C24 C25 C26 C27 1(3) . . . . ? C25 C26 C27 C28 0(3) . . . . ? C24 C23 C28 C27 -2(2) . . . . ? N3 C23 C28 C27 -179.5(13) . . . . ? C24 C23 C28 C32 176.8(14) . . . . ? N3 C23 C28 C32 -1(2) . . . . ? C26 C27 C28 C23 0(3) . . . . ? C26 C27 C28 C32 -178.4(17) . . . . ? C25 C24 C29 C30 -49(2) . . . . ? C23 C24 C29 C30 133.1(16) . . . . ? C25 C24 C29 C31 82(2) . . . . ? C23 C24 C29 C31 -96(2) . . . . ? C23 C28 C32 C34 108.3(17) . . . . ? C27 C28 C32 C34 -73.1(18) . . . . ? C23 C28 C32 C33 -130.2(16) . . . . ? C27 C28 C32 C33 48(2) . . . . ? C4 N2 C35 C40 -106.9(14) . . . . ? Y1 N2 C35 C40 85.3(14) . . . . ? C4 N2 C35 C36 73.4(17) . . . . ? Y1 N2 C35 C36 -94.4(13) . . . . ? C40 C35 C36 C37 -0.3(19) . . . . ? N2 C35 C36 C37 179.4(12) . . . . ? C35 C36 C37 C38 -3(2) . . . . ? C21 N4 C38 C39 -73.9(17) . . . . ? Y2 N4 C38 C39 85.9(14) . . . . ? C21 N4 C38 C37 114.0(13) . . . . ? Y2 N4 C38 C37 -86.2(14) . . . . ? C36 C37 C38 C39 4.3(18) . . . . ? C36 C37 C38 N4 177.0(12) . . . . ? N4 C38 C39 C40 -174.0(11) . . . . ? C37 C38 C39 C40 -2.0(18) . . . . ? C36 C35 C40 C39 2.8(18) . . . . ? N2 C35 C40 C39 -176.9(11) . . . . ? C38 C39 C40 C35 -1.6(19) . . . . ? C70 C65 C66 C67 2(3) . . . . ? C71 C65 C66 C67 -174(2) . . . . ? C65 C66 C67 C68 -3(4) . . . . ? C66 C67 C68 C69 2(4) . . . . ? C67 C68 C69 C70 0(3) . . . . ? C68 C69 C70 C65 -1(3) . . . . ? C66 C65 C70 C69 0(3) . . . . ? C71 C65 C70 C69 174(2) . . . . ? C77 C72 C73 C74 0(4) . . . . ? C78 C72 C73 C74 161(3) . . . . ? C72 C73 C74 C75 0(4) . . . . ? C73 C74 C75 C76 4(3) . . . . ? C74 C75 C76 C77 -8(4) . . . . ? C75 C76 C77 C72 8(4) . . . . ? C73 C72 C77 C76 -4(4) . . . . ? C78 C72 C77 C76 -167(3) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.159 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.090 data_complex4 _database_code_depnum_ccdc_archive 'CCDC 874951' #TrackingRef 'complexes 1-4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H124 N8 Nd2 Si8' _chemical_formula_sum 'C64 H124 N8 Nd2 Si8' _chemical_formula_weight 1518.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.3890(13) _cell_length_b 11.4497(6) _cell_length_c 34.1506(17) _cell_angle_alpha 90.00 _cell_angle_beta 95.069(2) _cell_angle_gamma 90.00 _cell_volume 8330.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 23262 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3184 _exptl_absorpt_coefficient_mu 1.385 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.451 _exptl_absorpt_correction_T_max 0.835 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44629 _diffrn_reflns_av_R_equivalents 0.0378 _diffrn_reflns_av_sigmaI/netI 0.0542 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 25.50 _reflns_number_total 15349 _reflns_number_gt 13139 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15349 _refine_ls_number_parameters 776 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1074 _refine_ls_wR_factor_gt 0.1015 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_restrained_S_all 1.107 _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 Nd1 Nd 0.856226(9) 0.209230(17) 0.632600(5) 0.03414(7) Uani 1 1 d . . . Nd2 Nd 0.659980(9) 0.111047(18) 0.382243(5) 0.03552(7) Uani 1 1 d . . . Si1 Si 0.75067(6) 0.22055(11) 0.70155(4) 0.0547(3) Uani 1 1 d . . . Si2 Si 0.73142(6) 0.41262(11) 0.64127(4) 0.0515(3) Uani 1 1 d . . . Si3 Si 0.99751(6) 0.31224(12) 0.60528(5) 0.0610(3) Uani 1 1 d . . . Si4 Si 0.95223(6) 0.43522(10) 0.67535(4) 0.0508(3) Uani 1 1 d . . . Si5 Si 0.53606(6) 0.14776(13) 0.43417(4) 0.0575(3) Uani 1 1 d . . . Si6 Si 0.50492(6) 0.22570(11) 0.35096(4) 0.0527(3) Uani 1 1 d . . . Si7 Si 0.72115(6) 0.15740(12) 0.28987(3) 0.0532(3) Uani 1 1 d . . . Si8 Si 0.70646(6) 0.36215(10) 0.34434(3) 0.0484(3) Uani 1 1 d . . . N1 N 0.87841(16) -0.0014(3) 0.62661(8) 0.0374(7) Uani 1 1 d . . . N2 N 0.80745(14) 0.1541(2) 0.56940(8) 0.0353(7) Uani 1 1 d . . . N3 N 0.66722(15) -0.0981(3) 0.39320(10) 0.0430(8) Uani 1 1 d . . . N4 N 0.75490(15) 0.0925(3) 0.42819(8) 0.0400(7) Uani 1 1 d . . . N5 N 0.77097(16) 0.2935(3) 0.66061(10) 0.0438(8) Uani 1 1 d . . . N6 N 0.94433(16) 0.3289(3) 0.63896(10) 0.0473(8) Uani 1 1 d . . . N7 N 0.55540(15) 0.1639(3) 0.38693(9) 0.0414(7) Uani 1 1 d . . . N8 N 0.69947(16) 0.2176(3) 0.33253(9) 0.0410(7) Uani 1 1 d . . . C1 C 0.8121(2) -0.1665(4) 0.64426(14) 0.0592(12) Uani 1 1 d . . . H1A H 0.7975 -0.2190 0.6231 0.089 Uiso 1 1 calc R . . H1B H 0.7809 -0.1619 0.6631 0.089 Uiso 1 1 calc R . . H1C H 0.8512 -0.1957 0.6572 0.089 Uiso 1 1 calc R . . C2 C 0.82264(19) -0.0462(3) 0.62768(10) 0.0394(8) Uani 1 1 d . . . C3 C 0.76721(18) 0.0160(3) 0.61366(10) 0.0378(8) Uani 1 1 d . . . H3 H 0.7316 0.0027 0.6273 0.045 Uiso 1 1 calc R . . C4 C 0.75921(18) 0.0942(3) 0.58212(10) 0.0368(8) Uani 1 1 d . . . C5 C 0.69228(19) 0.1133(4) 0.56498(12) 0.0477(10) Uani 1 1 d . . . H5A H 0.6902 0.1831 0.5488 0.072 Uiso 1 1 calc R . . H5B H 0.6653 0.1226 0.5861 0.072 Uiso 1 1 calc R . . H5C H 0.6785 0.0465 0.5490 0.072 Uiso 1 1 calc R . . C6 C 0.93290(19) -0.0766(3) 0.62879(11) 0.0413(9) Uani 1 1 d . . . C7 C 0.9742(2) -0.0808(4) 0.66284(12) 0.0499(10) Uani 1 1 d . . . C8 C 1.0258(2) -0.1562(4) 0.66400(15) 0.0597(12) Uani 1 1 d . . . H8 H 1.0533 -0.1610 0.6870 0.072 Uiso 1 1 calc R . . C9 C 1.0367(2) -0.2228(4) 0.63214(17) 0.0645(13) Uani 1 1 d . . . H9 H 1.0712 -0.2740 0.6334 0.077 Uiso 1 1 calc R . . C10 C 0.9971(2) -0.2151(4) 0.59807(15) 0.0585(12) Uani 1 1 d . . . H10 H 1.0058 -0.2594 0.5760 0.070 Uiso 1 1 calc R . . C11 C 0.9447(2) -0.1431(4) 0.59577(12) 0.0492(10) Uani 1 1 d . . . C12 C 0.9650(3) -0.0109(5) 0.69910(14) 0.0764(17) Uani 1 1 d . . . H12 H 0.9300 0.0439 0.6921 0.092 Uiso 1 1 calc R . . C13 C 0.9452(4) -0.0870(7) 0.73236(18) 0.123(3) Uani 1 1 d . . . H13A H 0.9053 -0.1238 0.7243 0.184 Uiso 1 1 calc R . . H13B H 0.9410 -0.0390 0.7554 0.184 Uiso 1 1 calc R . . H13C H 0.9767 -0.1466 0.7386 0.184 Uiso 1 1 calc R . . C14 C 1.0225(4) 0.0634(7) 0.7125(2) 0.135(3) Uani 1 1 d . . . H14A H 1.0576 0.0127 0.7207 0.203 Uiso 1 1 calc R . . H14B H 1.0130 0.1124 0.7343 0.203 Uiso 1 1 calc R . . H14C H 1.0334 0.1122 0.6908 0.203 Uiso 1 1 calc R . . C15 C 0.9024(3) -0.1392(5) 0.55782(14) 0.0822(18) Uani 1 1 d . . . H15 H 0.8683 -0.0825 0.5610 0.099 Uiso 1 1 calc R . . C16 C 0.8730(4) -0.2581(9) 0.5485(2) 0.146(4) Uani 1 1 d . . . H16A H 0.9045 -0.3106 0.5398 0.218 Uiso 1 1 calc R . . H16B H 0.8391 -0.2498 0.5279 0.218 Uiso 1 1 calc R . . H16C H 0.8567 -0.2896 0.5719 0.218 Uiso 1 1 calc R . . C17 C 0.9374(4) -0.1007(6) 0.52330(16) 0.119(3) Uani 1 1 d . . . H17A H 0.9581 -0.0267 0.5294 0.178 Uiso 1 1 calc R . . H17B H 0.9080 -0.0917 0.5002 0.178 Uiso 1 1 calc R . . H17C H 0.9685 -0.1591 0.5182 0.178 Uiso 1 1 calc R . . C18 C 0.7287(3) -0.2489(4) 0.36098(17) 0.0731(15) Uani 1 1 d . . . H18A H 0.6921 -0.2966 0.3643 0.110 Uiso 1 1 calc R . . H18B H 0.7657 -0.2861 0.3740 0.110 Uiso 1 1 calc R . . H18C H 0.7339 -0.2404 0.3332 0.110 Uiso 1 1 calc R . . C19 C 0.7201(2) -0.1283(4) 0.37912(12) 0.0464(10) Uani 1 1 d . . . C20 C 0.77347(19) -0.0566(4) 0.38068(11) 0.0457(9) Uani 1 1 d . . . H20 H 0.7996 -0.0677 0.3603 0.055 Uiso 1 1 calc R . . C21 C 0.79370(18) 0.0299(3) 0.40849(10) 0.0403(9) Uani 1 1 d . . . C22 C 0.8640(2) 0.0432(5) 0.41548(15) 0.0646(13) Uani 1 1 d . . . H22A H 0.8753 0.1243 0.4118 0.097 Uiso 1 1 calc R . . H22B H 0.8842 -0.0053 0.3970 0.097 Uiso 1 1 calc R . . H22C H 0.8777 0.0193 0.4421 0.097 Uiso 1 1 calc R . . C23 C 0.62409(19) -0.1876(4) 0.40315(13) 0.0477(10) Uani 1 1 d . . . C24 C 0.6353(2) -0.2451(4) 0.43907(13) 0.0551(11) Uani 1 1 d . . . C25 C 0.5920(3) -0.3293(4) 0.44923(17) 0.0748(15) Uani 1 1 d . . . H25 H 0.5989 -0.3689 0.4733 0.090 Uiso 1 1 calc R . . C26 C 0.5401(3) -0.3548(5) 0.4246(2) 0.0832(17) Uani 1 1 d . . . H26 H 0.5112 -0.4110 0.4319 0.100 Uiso 1 1 calc R . . C27 C 0.5301(3) -0.2989(4) 0.38952(19) 0.0758(16) Uani 1 1 d . . . H27 H 0.4944 -0.3180 0.3727 0.091 Uiso 1 1 calc R . . C28 C 0.5709(2) -0.2145(4) 0.37764(15) 0.0576(12) Uani 1 1 d . . . C29 C 0.6941(3) -0.2238(5) 0.46685(14) 0.0706(14) Uani 1 1 d . . . H29 H 0.7155 -0.1545 0.4570 0.085 Uiso 1 1 calc R . . C30 C 0.6792(3) -0.1964(5) 0.50879(15) 0.0858(18) Uani 1 1 d . . . H30A H 0.6523 -0.1281 0.5086 0.129 Uiso 1 1 calc R . . H30B H 0.7179 -0.1811 0.5250 0.129 Uiso 1 1 calc R . . H30C H 0.6579 -0.2625 0.5194 0.129 Uiso 1 1 calc R . . C31 C 0.7397(4) -0.3267(8) 0.4661(2) 0.153(4) Uani 1 1 d . . . H31A H 0.7226 -0.3936 0.4789 0.230 Uiso 1 1 calc R . . H31B H 0.7797 -0.3052 0.4799 0.230 Uiso 1 1 calc R . . H31C H 0.7458 -0.3463 0.4391 0.230 Uiso 1 1 calc R . . C32 C 0.5577(2) -0.1562(4) 0.33751(16) 0.0674(14) Uani 1 1 d . . . H32 H 0.5847 -0.0860 0.3371 0.081 Uiso 1 1 calc R . . C33 C 0.4905(3) -0.1168(6) 0.3307(3) 0.125(3) Uani 1 1 d . . . H33A H 0.4635 -0.1843 0.3256 0.187 Uiso 1 1 calc R . . H33B H 0.4860 -0.0648 0.3082 0.187 Uiso 1 1 calc R . . H33C H 0.4786 -0.0760 0.3538 0.187 Uiso 1 1 calc R . . C34 C 0.5742(4) -0.2362(6) 0.30425(19) 0.120(3) Uani 1 1 d . . . H34A H 0.5493 -0.3070 0.3045 0.180 Uiso 1 1 calc R . . H34B H 0.6184 -0.2560 0.3079 0.180 Uiso 1 1 calc R . . H34C H 0.5653 -0.1965 0.2793 0.180 Uiso 1 1 calc R . . C35 C 0.80493(18) 0.1944(3) 0.52990(10) 0.0372(8) Uani 1 1 d . . . C36 C 0.78012(18) 0.1264(3) 0.49840(10) 0.0369(8) Uani 1 1 d . . . H36 H 0.7620 0.0536 0.5032 0.044 Uiso 1 1 calc R . . C37 C 0.78188(18) 0.1649(3) 0.45994(10) 0.0386(8) Uani 1 1 d . . . C38 C 0.8090(2) 0.2718(4) 0.45266(12) 0.0519(11) Uani 1 1 d . . . H38 H 0.8098 0.2989 0.4267 0.062 Uiso 1 1 calc R . . C39 C 0.8352(2) 0.3385(4) 0.48390(12) 0.0565(12) Uani 1 1 d . . . H39 H 0.8541 0.4105 0.4790 0.068 Uiso 1 1 calc R . . C40 C 0.8335(2) 0.3001(3) 0.52178(11) 0.0473(10) Uani 1 1 d . . . H40 H 0.8520 0.3456 0.5426 0.057 Uiso 1 1 calc R . . C41 C 0.6769(3) 0.1318(5) 0.6942(2) 0.0909(19) Uani 1 1 d . . . H41A H 0.6408 0.1833 0.6931 0.136 Uiso 1 1 calc R . . H41B H 0.6751 0.0776 0.7159 0.136 Uiso 1 1 calc R . . H41C H 0.6766 0.0885 0.6698 0.136 Uiso 1 1 calc R . . C42 C 0.7408(3) 0.3143(5) 0.74534(16) 0.0831(18) Uani 1 1 d . . . H42A H 0.7786 0.3599 0.7516 0.125 Uiso 1 1 calc R . . H42B H 0.7332 0.2653 0.7676 0.125 Uiso 1 1 calc R . . H42C H 0.7054 0.3664 0.7396 0.125 Uiso 1 1 calc R . . C43 C 0.8156(3) 0.1161(4) 0.71705(14) 0.0615(12) Uani 1 1 d . . . H43A H 0.8183 0.0570 0.6969 0.092 Uiso 1 1 calc R . . H43B H 0.8071 0.0790 0.7416 0.092 Uiso 1 1 calc R . . H43C H 0.8550 0.1583 0.7207 0.092 Uiso 1 1 calc R . . C44 C 0.7650(3) 0.4571(5) 0.59498(14) 0.0776(16) Uani 1 1 d . . . H44A H 0.8104 0.4580 0.5992 0.116 Uiso 1 1 calc R . . H44B H 0.7500 0.5346 0.5874 0.116 Uiso 1 1 calc R . . H44C H 0.7520 0.4020 0.5743 0.116 Uiso 1 1 calc R . . C45 C 0.6458(3) 0.3853(5) 0.6291(2) 0.104(2) Uani 1 1 d . . . H45A H 0.6402 0.3123 0.6148 0.155 Uiso 1 1 calc R . . H45B H 0.6278 0.4487 0.6130 0.155 Uiso 1 1 calc R . . H45C H 0.6251 0.3807 0.6532 0.155 Uiso 1 1 calc R . . C46 C 0.7350(3) 0.5429(4) 0.67451(16) 0.0711(14) Uani 1 1 d . . . H46A H 0.7077 0.5305 0.6953 0.107 Uiso 1 1 calc R . . H46B H 0.7214 0.6117 0.6595 0.107 Uiso 1 1 calc R . . H46C H 0.7778 0.5539 0.6859 0.107 Uiso 1 1 calc R . . C47 C 1.0810(3) 0.2825(6) 0.6250(2) 0.112(3) Uani 1 1 d . . . H47A H 1.0984 0.3513 0.6385 0.167 Uiso 1 1 calc R . . H47B H 1.1058 0.2633 0.6034 0.167 Uiso 1 1 calc R . . H47C H 1.0820 0.2175 0.6432 0.167 Uiso 1 1 calc R . . C48 C 1.0003(4) 0.4427(5) 0.5719(2) 0.112(3) Uani 1 1 d . . . H48A H 0.9580 0.4635 0.5617 0.168 Uiso 1 1 calc R . . H48B H 1.0249 0.4237 0.5502 0.168 Uiso 1 1 calc R . . H48C H 1.0195 0.5080 0.5865 0.168 Uiso 1 1 calc R . . C49 C 0.9753(2) 0.1816(4) 0.57391(15) 0.0653(13) Uani 1 1 d . . . H49A H 0.9820 0.1111 0.5895 0.098 Uiso 1 1 calc R . . H49B H 1.0010 0.1792 0.5519 0.098 Uiso 1 1 calc R . . H49C H 0.9314 0.1871 0.5642 0.098 Uiso 1 1 calc R . . C50 C 1.0348(3) 0.4692(5) 0.69424(17) 0.0791(16) Uani 1 1 d . . . H50A H 1.0556 0.3982 0.7038 0.119 Uiso 1 1 calc R . . H50B H 1.0348 0.5252 0.7155 0.119 Uiso 1 1 calc R . . H50C H 1.0570 0.5019 0.6732 0.119 Uiso 1 1 calc R . . C51 C 0.9116(3) 0.3885(5) 0.71858(15) 0.0725(15) Uani 1 1 d . . . H51A H 0.8668 0.3839 0.7113 0.109 Uiso 1 1 calc R . . H51B H 0.9197 0.4448 0.7397 0.109 Uiso 1 1 calc R . . H51C H 0.9271 0.3124 0.7274 0.109 Uiso 1 1 calc R . . C52 C 0.9156(3) 0.5755(4) 0.65856(18) 0.0741(15) Uani 1 1 d . . . H52A H 0.9351 0.6034 0.6357 0.111 Uiso 1 1 calc R . . H52B H 0.9214 0.6327 0.6795 0.111 Uiso 1 1 calc R . . H52C H 0.8710 0.5636 0.6517 0.111 Uiso 1 1 calc R . . C53 C 0.6101(2) 0.1130(5) 0.46568(12) 0.0689(14) Uani 1 1 d . . . H53A H 0.6274 0.0399 0.4571 0.103 Uiso 1 1 calc R . . H53B H 0.6009 0.1059 0.4929 0.103 Uiso 1 1 calc R . . H53C H 0.6404 0.1751 0.4634 0.103 Uiso 1 1 calc R . . C54 C 0.4813(3) 0.0230(6) 0.44067(18) 0.097(2) Uani 1 1 d . . . H54A H 0.4423 0.0357 0.4245 0.145 Uiso 1 1 calc R . . H54B H 0.4728 0.0177 0.4681 0.145 Uiso 1 1 calc R . . H54C H 0.5004 -0.0492 0.4328 0.145 Uiso 1 1 calc R . . C55 C 0.5039(4) 0.2816(6) 0.45594(19) 0.106(2) Uani 1 1 d . . . H55A H 0.5344 0.3442 0.4558 0.159 Uiso 1 1 calc R . . H55B H 0.4950 0.2657 0.4828 0.159 Uiso 1 1 calc R . . H55C H 0.4655 0.3047 0.4406 0.159 Uiso 1 1 calc R . . C56 C 0.5327(2) 0.1904(5) 0.30200(13) 0.0647(13) Uani 1 1 d . . . H56A H 0.5740 0.2240 0.3002 0.097 Uiso 1 1 calc R . . H56B H 0.5036 0.2224 0.2814 0.097 Uiso 1 1 calc R . . H56C H 0.5350 0.1063 0.2990 0.097 Uiso 1 1 calc R . . C57 C 0.5007(3) 0.3890(4) 0.35432(17) 0.0774(16) Uani 1 1 d . . . H57A H 0.4791 0.4107 0.3770 0.116 Uiso 1 1 calc R . . H57B H 0.4780 0.4197 0.3307 0.116 Uiso 1 1 calc R . . H57C H 0.5428 0.4211 0.3570 0.116 Uiso 1 1 calc R . . C58 C 0.4216(2) 0.1755(5) 0.35084(18) 0.0838(17) Uani 1 1 d . . . H58A H 0.4202 0.0909 0.3496 0.126 Uiso 1 1 calc R . . H58B H 0.3971 0.2077 0.3282 0.126 Uiso 1 1 calc R . . H58C H 0.4045 0.2018 0.3747 0.126 Uiso 1 1 calc R . . C59 C 0.6856(3) 0.0093(4) 0.28329(14) 0.0657(13) Uani 1 1 d . . . H59A H 0.7009 -0.0403 0.3051 0.099 Uiso 1 1 calc R . . H59B H 0.6970 -0.0243 0.2589 0.099 Uiso 1 1 calc R . . H59C H 0.6403 0.0155 0.2825 0.099 Uiso 1 1 calc R . . C60 C 0.8084(3) 0.1428(6) 0.29015(17) 0.0873(18) Uani 1 1 d . . . H60A H 0.8276 0.2194 0.2933 0.131 Uiso 1 1 calc R . . H60B H 0.8186 0.1086 0.2655 0.131 Uiso 1 1 calc R . . H60C H 0.8240 0.0930 0.3118 0.131 Uiso 1 1 calc R . . C61 C 0.6932(3) 0.2397(5) 0.24414(14) 0.0865(19) Uani 1 1 d . . . H61A H 0.6477 0.2395 0.2410 0.130 Uiso 1 1 calc R . . H61B H 0.7093 0.2027 0.2215 0.130 Uiso 1 1 calc R . . H61C H 0.7082 0.3196 0.2462 0.130 Uiso 1 1 calc R . . C62 C 0.7901(2) 0.4171(4) 0.34712(15) 0.0671(13) Uani 1 1 d . . . H62A H 0.8176 0.3607 0.3611 0.101 Uiso 1 1 calc R . . H62B H 0.7930 0.4912 0.3610 0.101 Uiso 1 1 calc R . . H62C H 0.8027 0.4277 0.3207 0.101 Uiso 1 1 calc R . . C63 C 0.6769(2) 0.3824(4) 0.39429(13) 0.0575(11) Uani 1 1 d . . . H63A H 0.6336 0.3568 0.3935 0.086 Uiso 1 1 calc R . . H63B H 0.6796 0.4642 0.4016 0.086 Uiso 1 1 calc R . . H63C H 0.7024 0.3365 0.4135 0.086 Uiso 1 1 calc R . . C64 C 0.6595(3) 0.4622(4) 0.30993(17) 0.0828(18) Uani 1 1 d . . . H64A H 0.6766 0.4617 0.2846 0.124 Uiso 1 1 calc R . . H64B H 0.6613 0.5409 0.3205 0.124 Uiso 1 1 calc R . . H64C H 0.6162 0.4360 0.3068 0.124 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 Nd1 0.03181(12) 0.03641(12) 0.03377(11) -0.00427(8) 0.00048(8) -0.00161(8) Nd2 0.03077(12) 0.04168(13) 0.03365(11) -0.00107(8) 0.00018(8) -0.00156(8) Si1 0.0544(8) 0.0534(7) 0.0600(7) -0.0026(6) 0.0257(6) -0.0015(6) Si2 0.0437(7) 0.0489(7) 0.0622(7) -0.0073(5) 0.0067(6) 0.0062(5) Si3 0.0396(7) 0.0529(7) 0.0924(10) -0.0068(7) 0.0167(7) -0.0058(6) Si4 0.0401(6) 0.0430(6) 0.0674(7) -0.0056(5) -0.0072(6) -0.0056(5) Si5 0.0360(6) 0.0889(9) 0.0484(6) 0.0044(6) 0.0088(5) -0.0019(6) Si6 0.0379(6) 0.0594(7) 0.0587(7) 0.0029(6) -0.0062(5) 0.0064(6) Si7 0.0477(7) 0.0728(8) 0.0400(6) -0.0045(6) 0.0084(5) -0.0055(6) Si8 0.0472(7) 0.0447(6) 0.0522(6) 0.0080(5) -0.0021(5) -0.0050(5) N1 0.0466(19) 0.0391(17) 0.0250(13) 0.0041(12) -0.0054(13) 0.0048(15) N2 0.0362(17) 0.0356(16) 0.0330(14) -0.0010(12) -0.0030(13) -0.0029(13) N3 0.0361(18) 0.0432(18) 0.0484(18) 0.0002(14) -0.0038(14) -0.0024(14) N4 0.0354(17) 0.0490(19) 0.0350(15) 0.0013(13) 0.0004(13) -0.0072(15) N5 0.0369(18) 0.0438(18) 0.0518(19) -0.0086(15) 0.0107(15) -0.0014(15) N6 0.0365(18) 0.0438(18) 0.060(2) -0.0002(16) -0.0062(16) -0.0065(15) N7 0.0298(16) 0.0509(19) 0.0435(17) 0.0012(14) 0.0033(13) -0.0009(14) N8 0.0418(19) 0.0465(19) 0.0350(16) 0.0038(13) 0.0049(14) -0.0014(15) C1 0.060(3) 0.048(2) 0.070(3) 0.018(2) 0.011(2) 0.000(2) C2 0.044(2) 0.038(2) 0.0372(18) 0.0023(15) 0.0084(17) -0.0008(17) C3 0.035(2) 0.040(2) 0.0382(18) -0.0022(15) 0.0022(16) -0.0051(16) C4 0.036(2) 0.0350(19) 0.0391(18) -0.0073(15) -0.0006(16) -0.0042(16) C5 0.035(2) 0.056(2) 0.051(2) 0.0009(19) -0.0012(18) 0.0001(19) C6 0.041(2) 0.036(2) 0.047(2) 0.0039(16) 0.0076(17) 0.0032(17) C7 0.038(2) 0.054(2) 0.057(2) 0.004(2) -0.0004(19) 0.0035(19) C8 0.042(3) 0.060(3) 0.076(3) 0.006(2) -0.004(2) 0.006(2) C9 0.039(2) 0.056(3) 0.099(4) 0.015(3) 0.010(3) 0.007(2) C10 0.054(3) 0.049(3) 0.076(3) -0.002(2) 0.025(2) 0.005(2) C11 0.052(3) 0.045(2) 0.052(2) 0.0004(18) 0.011(2) 0.0009(19) C12 0.065(3) 0.102(4) 0.057(3) -0.012(3) -0.019(3) 0.034(3) C13 0.142(7) 0.170(7) 0.057(3) 0.001(4) 0.015(4) 0.030(6) C14 0.115(7) 0.133(6) 0.149(7) -0.077(6) -0.040(5) 0.007(5) C15 0.094(4) 0.108(4) 0.044(3) -0.017(3) 0.000(3) 0.037(4) C16 0.114(7) 0.234(10) 0.085(5) -0.037(6) -0.010(4) -0.072(7) C17 0.202(9) 0.106(5) 0.050(3) -0.002(3) 0.024(4) 0.013(5) C18 0.064(3) 0.062(3) 0.095(4) -0.031(3) 0.014(3) -0.008(3) C19 0.040(2) 0.053(2) 0.045(2) -0.0109(18) -0.0031(18) 0.0008(19) C20 0.041(2) 0.058(2) 0.0390(19) -0.0013(18) 0.0062(17) -0.0013(19) C21 0.031(2) 0.052(2) 0.0378(19) 0.0066(17) 0.0030(16) -0.0062(17) C22 0.036(2) 0.084(3) 0.074(3) -0.008(3) 0.005(2) -0.013(2) C23 0.034(2) 0.045(2) 0.064(3) -0.0073(19) 0.0030(19) -0.0051(18) C24 0.053(3) 0.053(2) 0.059(3) -0.002(2) 0.003(2) -0.007(2) C25 0.083(4) 0.061(3) 0.081(3) 0.011(3) 0.014(3) -0.013(3) C26 0.074(4) 0.062(3) 0.114(5) 0.005(3) 0.010(4) -0.027(3) C27 0.054(3) 0.056(3) 0.114(5) -0.007(3) -0.013(3) -0.025(2) C28 0.041(2) 0.041(2) 0.088(3) -0.007(2) -0.007(2) -0.0019(19) C29 0.070(4) 0.079(4) 0.061(3) 0.002(3) -0.006(3) -0.001(3) C30 0.116(5) 0.081(4) 0.059(3) 0.003(3) -0.001(3) -0.007(4) C31 0.119(7) 0.200(8) 0.129(6) -0.071(6) -0.061(5) 0.081(7) C32 0.055(3) 0.050(3) 0.090(4) 0.000(3) -0.031(3) -0.002(2) C33 0.072(5) 0.119(6) 0.174(8) 0.051(5) -0.038(5) -0.002(4) C34 0.178(9) 0.092(5) 0.080(4) -0.001(4) -0.042(5) 0.018(5) C35 0.038(2) 0.0357(19) 0.0369(18) 0.0011(15) -0.0012(16) -0.0024(16) C36 0.036(2) 0.0331(18) 0.0408(19) -0.0003(15) 0.0011(16) -0.0060(16) C37 0.034(2) 0.043(2) 0.0380(19) 0.0010(16) -0.0029(16) -0.0033(17) C38 0.060(3) 0.055(3) 0.039(2) 0.0120(18) -0.0032(19) -0.017(2) C39 0.068(3) 0.048(2) 0.053(2) 0.0086(19) -0.001(2) -0.020(2) C40 0.055(3) 0.044(2) 0.041(2) -0.0041(17) -0.0061(19) -0.0139(19) C41 0.064(4) 0.092(4) 0.121(5) 0.011(4) 0.034(4) -0.022(3) C42 0.115(5) 0.072(3) 0.070(3) -0.008(3) 0.048(3) 0.015(3) C43 0.078(4) 0.054(3) 0.055(3) 0.002(2) 0.018(2) 0.005(2) C44 0.105(5) 0.069(3) 0.060(3) 0.006(2) 0.012(3) 0.019(3) C45 0.047(3) 0.084(4) 0.175(7) -0.017(4) -0.010(4) 0.014(3) C46 0.089(4) 0.046(3) 0.081(3) -0.010(2) 0.025(3) 0.008(3) C47 0.040(3) 0.126(6) 0.170(7) -0.058(5) 0.015(4) -0.003(3) C48 0.129(6) 0.068(4) 0.151(6) 0.011(4) 0.076(5) -0.019(4) C49 0.058(3) 0.068(3) 0.073(3) -0.010(2) 0.021(2) -0.003(2) C50 0.055(3) 0.081(4) 0.097(4) -0.020(3) -0.015(3) -0.014(3) C51 0.069(4) 0.080(4) 0.066(3) 0.000(3) -0.007(3) -0.014(3) C52 0.066(3) 0.048(3) 0.107(4) -0.006(3) 0.001(3) 0.000(2) C53 0.050(3) 0.120(4) 0.038(2) 0.012(2) 0.007(2) -0.008(3) C54 0.060(4) 0.147(6) 0.083(4) 0.037(4) 0.008(3) -0.030(4) C55 0.101(5) 0.142(6) 0.079(4) -0.012(4) 0.033(4) 0.041(5) C56 0.064(3) 0.079(3) 0.047(2) 0.004(2) -0.015(2) -0.001(3) C57 0.071(4) 0.071(3) 0.088(4) 0.006(3) -0.005(3) 0.015(3) C58 0.040(3) 0.107(4) 0.101(4) 0.011(4) -0.008(3) 0.004(3) C59 0.075(4) 0.067(3) 0.055(3) -0.013(2) 0.005(2) 0.002(3) C60 0.050(3) 0.139(5) 0.075(3) -0.031(4) 0.018(3) -0.005(3) C61 0.102(5) 0.113(4) 0.045(3) 0.010(3) 0.007(3) -0.035(4) C62 0.061(3) 0.067(3) 0.074(3) 0.011(3) 0.008(3) -0.019(3) C63 0.060(3) 0.048(2) 0.064(3) -0.012(2) 0.001(2) 0.002(2) C64 0.093(4) 0.057(3) 0.093(4) 0.022(3) -0.024(3) 0.004(3) _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 Nd1 N6 2.325(3) . ? Nd1 N5 2.341(3) . ? Nd1 N2 2.397(3) . ? Nd1 N1 2.469(3) . ? Nd1 C4 2.895(3) . ? Nd1 C2 3.012(4) . ? Nd1 Si1 3.4057(12) . ? Nd1 Si3 3.4486(13) . ? Nd2 N8 2.310(3) . ? Nd2 N7 2.336(3) . ? Nd2 N3 2.426(3) . ? Nd2 N4 2.463(3) . ? Nd2 C19 3.034(4) . ? Nd2 C21 3.065(4) . ? Nd2 Si8 3.3402(12) . ? Nd2 Si5 3.3432(13) . ? Si1 N5 1.717(4) . ? Si1 C42 1.868(5) . ? Si1 C43 1.873(5) . ? Si1 C41 1.875(6) . ? Si2 N5 1.706(3) . ? Si2 C44 1.864(5) . ? Si2 C45 1.867(6) . ? Si2 C46 1.872(5) . ? Si3 N6 1.698(4) . ? Si3 C49 1.876(5) . ? Si3 C47 1.883(6) . ? Si3 C48 1.884(6) . ? Si4 N6 1.737(4) . ? Si4 C52 1.855(5) . ? Si4 C51 1.857(6) . ? Si4 C50 1.868(5) . ? Si5 N7 1.711(3) . ? Si5 C55 1.862(6) . ? Si5 C54 1.873(6) . ? Si5 C53 1.878(5) . ? Si6 N7 1.715(3) . ? Si6 C56 1.868(5) . ? Si6 C58 1.872(5) . ? Si6 C57 1.876(5) . ? Si7 N8 1.712(3) . ? Si7 C59 1.864(5) . ? Si7 C60 1.872(6) . ? Si7 C61 1.876(5) . ? Si8 N8 1.707(3) . ? Si8 C64 1.869(5) . ? Si8 C63 1.885(5) . ? Si8 C62 1.892(5) . ? N1 C2 1.302(5) . ? N1 C6 1.446(5) . ? N2 C4 1.343(5) . ? N2 C35 1.422(4) . ? N3 C19 1.315(5) . ? N3 C23 1.440(5) . ? N4 C21 1.324(5) . ? N4 C37 1.444(5) . ? C1 C2 1.514(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.429(5) . ? C3 C4 1.400(5) . ? C3 H3 0.9400 . ? C4 C5 1.514(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C7 1.398(6) . ? C6 C11 1.402(6) . ? C7 C8 1.399(6) . ? C7 C12 1.502(6) . ? C8 C9 1.366(7) . ? C8 H8 0.9400 . ? C9 C10 1.380(7) . ? C9 H9 0.9400 . ? C10 C11 1.389(6) . ? C10 H10 0.9400 . ? C11 C15 1.514(6) . ? C12 C13 1.521(9) . ? C12 C14 1.532(9) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C17 1.516(9) . ? C15 C16 1.521(9) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.531(6) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 H18C 0.9700 . ? C19 C20 1.402(6) . ? C20 C21 1.413(5) . ? C20 H20 0.9400 . ? C21 C22 1.509(5) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 C24 1.394(6) . ? C23 C28 1.405(6) . ? C24 C25 1.401(7) . ? C24 C29 1.527(7) . ? C25 C26 1.365(8) . ? C25 H25 0.9400 . ? C26 C27 1.358(8) . ? C26 H26 0.9400 . ? C27 C28 1.386(7) . ? C27 H27 0.9400 . ? C28 C32 1.529(7) . ? C29 C30 1.527(7) . ? C29 C31 1.532(8) . ? C29 H29 0.9900 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 C33 1.505(8) . ? C32 C34 1.524(8) . ? C32 H32 0.9900 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 H33C 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C35 C36 1.394(5) . ? C35 C40 1.394(5) . ? C36 C37 1.389(5) . ? C36 H36 0.9400 . ? C37 C38 1.386(5) . ? C38 C39 1.389(6) . ? C38 H38 0.9400 . ? C39 C40 1.370(6) . ? C39 H39 0.9400 . ? C40 H40 0.9400 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 H43C 0.9700 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 H44C 0.9700 . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 H45C 0.9700 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 H46C 0.9700 . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C47 H47C 0.9700 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 H48C 0.9700 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C49 H49C 0.9700 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C51 H51C 0.9700 . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C52 H52C 0.9700 . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 H53C 0.9700 . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 H54C 0.9700 . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 H55C 0.9700 . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C56 H56C 0.9700 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C58 H58C 0.9700 . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C59 H59C 0.9700 . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C60 H60C 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 H61C 0.9700 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 H62C 0.9700 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 H63C 0.9700 . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 H64C 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N6 Nd1 N5 111.90(12) . . ? N6 Nd1 N2 121.59(11) . . ? N5 Nd1 N2 100.58(11) . . ? N6 Nd1 N1 115.04(12) . . ? N5 Nd1 N1 126.78(11) . . ? N2 Nd1 N1 74.93(9) . . ? N6 Nd1 C4 148.90(12) . . ? N5 Nd1 C4 83.55(11) . . ? N2 Nd1 C4 27.39(10) . . ? N1 Nd1 C4 68.86(10) . . ? N6 Nd1 C2 139.90(12) . . ? N5 Nd1 C2 103.45(11) . . ? N2 Nd1 C2 67.14(10) . . ? N1 Nd1 C2 25.06(11) . . ? C4 Nd1 C2 50.97(10) . . ? N6 Nd1 Si1 119.63(9) . . ? N5 Nd1 Si1 27.61(8) . . ? N2 Nd1 Si1 111.73(8) . . ? N1 Nd1 Si1 103.79(8) . . ? C4 Nd1 Si1 86.84(8) . . ? C2 Nd1 Si1 84.61(8) . . ? N6 Nd1 Si3 25.99(9) . . ? N5 Nd1 Si3 134.62(8) . . ? N2 Nd1 Si3 99.70(8) . . ? N1 Nd1 Si3 97.59(8) . . ? C4 Nd1 Si3 126.41(8) . . ? C2 Nd1 Si3 121.82(8) . . ? Si1 Nd1 Si3 145.53(3) . . ? N8 Nd2 N7 109.15(11) . . ? N8 Nd2 N3 127.72(11) . . ? N7 Nd2 N3 107.07(11) . . ? N8 Nd2 N4 100.34(11) . . ? N7 Nd2 N4 135.97(11) . . ? N3 Nd2 N4 77.23(10) . . ? N8 Nd2 C19 105.51(11) . . ? N7 Nd2 C19 130.40(11) . . ? N3 Nd2 C19 24.82(11) . . ? N4 Nd2 C19 67.43(10) . . ? N8 Nd2 C21 89.01(11) . . ? N7 Nd2 C21 158.88(10) . . ? N3 Nd2 C21 67.07(10) . . ? N4 Nd2 C21 24.79(10) . . ? C19 Nd2 C21 49.35(11) . . ? N8 Nd2 Si8 28.37(8) . . ? N7 Nd2 Si8 97.07(8) . . ? N3 Nd2 Si8 153.13(9) . . ? N4 Nd2 Si8 93.68(7) . . ? C19 Nd2 Si8 128.48(9) . . ? C21 Nd2 Si8 94.15(7) . . ? N8 Nd2 Si5 132.99(9) . . ? N7 Nd2 Si5 28.65(8) . . ? N3 Nd2 Si5 94.88(9) . . ? N4 Nd2 Si5 108.69(8) . . ? C19 Nd2 Si5 119.40(9) . . ? C21 Nd2 Si5 130.24(7) . . ? Si8 Nd2 Si5 111.98(4) . . ? N5 Si1 C42 115.3(2) . . ? N5 Si1 C43 107.83(19) . . ? C42 Si1 C43 105.9(3) . . ? N5 Si1 C41 115.1(2) . . ? C42 Si1 C41 105.4(3) . . ? C43 Si1 C41 106.6(3) . . ? N5 Si1 Nd1 39.18(11) . . ? C42 Si1 Nd1 134.8(2) . . ? C43 Si1 Nd1 69.56(15) . . ? C41 Si1 Nd1 119.2(2) . . ? N5 Si2 C44 109.4(2) . . ? N5 Si2 C45 113.3(2) . . ? C44 Si2 C45 107.5(3) . . ? N5 Si2 C46 114.2(2) . . ? C44 Si2 C46 107.4(2) . . ? C45 Si2 C46 104.8(3) . . ? N6 Si3 C49 109.0(2) . . ? N6 Si3 C47 116.7(3) . . ? C49 Si3 C47 104.1(3) . . ? N6 Si3 C48 112.3(3) . . ? C49 Si3 C48 107.8(3) . . ? C47 Si3 C48 106.3(4) . . ? N6 Si3 Nd1 36.86(11) . . ? C49 Si3 Nd1 72.41(16) . . ? C47 Si3 Nd1 131.9(3) . . ? C48 Si3 Nd1 120.7(2) . . ? N6 Si4 C52 111.9(2) . . ? N6 Si4 C51 110.1(2) . . ? C52 Si4 C51 106.3(3) . . ? N6 Si4 C50 115.0(2) . . ? C52 Si4 C50 106.7(3) . . ? C51 Si4 C50 106.3(3) . . ? N7 Si5 C55 114.6(2) . . ? N7 Si5 C54 113.6(2) . . ? C55 Si5 C54 108.9(3) . . ? N7 Si5 C53 107.53(19) . . ? C55 Si5 C53 105.6(3) . . ? C54 Si5 C53 106.0(3) . . ? N7 Si5 Nd2 40.90(11) . . ? C55 Si5 Nd2 130.8(2) . . ? C54 Si5 Nd2 120.0(2) . . ? C53 Si5 Nd2 66.97(15) . . ? N7 Si6 C56 108.77(19) . . ? N7 Si6 C58 114.4(2) . . ? C56 Si6 C58 108.0(3) . . ? N7 Si6 C57 113.5(2) . . ? C56 Si6 C57 107.0(3) . . ? C58 Si6 C57 104.8(3) . . ? N8 Si7 C59 109.3(2) . . ? N8 Si7 C60 112.1(2) . . ? C59 Si7 C60 108.4(3) . . ? N8 Si7 C61 114.6(2) . . ? C59 Si7 C61 105.1(2) . . ? C60 Si7 C61 107.0(3) . . ? N8 Si8 C64 114.5(2) . . ? N8 Si8 C63 107.67(18) . . ? C64 Si8 C63 106.8(3) . . ? N8 Si8 C62 113.4(2) . . ? C64 Si8 C62 106.3(3) . . ? C63 Si8 C62 107.8(2) . . ? N8 Si8 Nd2 40.01(10) . . ? C64 Si8 Nd2 127.5(2) . . ? C63 Si8 Nd2 67.67(14) . . ? C62 Si8 Nd2 125.43(16) . . ? C2 N1 C6 120.0(3) . . ? C2 N1 Nd1 101.5(2) . . ? C6 N1 Nd1 137.5(2) . . ? C4 N2 C35 120.5(3) . . ? C4 N2 Nd1 97.4(2) . . ? C35 N2 Nd1 138.2(2) . . ? C19 N3 C23 119.3(3) . . ? C19 N3 Nd2 104.4(3) . . ? C23 N3 Nd2 134.9(3) . . ? C21 N4 C37 117.7(3) . . ? C21 N4 Nd2 104.0(2) . . ? C37 N4 Nd2 132.9(2) . . ? Si2 N5 Si1 123.5(2) . . ? Si2 N5 Nd1 123.28(18) . . ? Si1 N5 Nd1 113.21(16) . . ? Si3 N6 Si4 122.3(2) . . ? Si3 N6 Nd1 117.15(17) . . ? Si4 N6 Nd1 120.44(19) . . ? Si5 N7 Si6 122.1(2) . . ? Si5 N7 Nd2 110.45(15) . . ? Si6 N7 Nd2 127.15(17) . . ? Si8 N8 Si7 124.51(19) . . ? Si8 N8 Nd2 111.62(15) . . ? Si7 N8 Nd2 123.84(17) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 122.0(3) . . ? N1 C2 C1 122.4(4) . . ? C3 C2 C1 115.6(4) . . ? N1 C2 Nd1 53.44(19) . . ? C3 C2 Nd1 73.8(2) . . ? C1 C2 Nd1 154.8(3) . . ? C4 C3 C2 128.2(4) . . ? C4 C3 H3 115.9 . . ? C2 C3 H3 115.9 . . ? N2 C4 C3 122.0(3) . . ? N2 C4 C5 121.9(3) . . ? C3 C4 C5 115.9(3) . . ? N2 C4 Nd1 55.21(17) . . ? C3 C4 Nd1 78.5(2) . . ? C5 C4 Nd1 140.2(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 120.3(4) . . ? C7 C6 N1 120.7(3) . . ? C11 C6 N1 118.9(3) . . ? C6 C7 C8 119.0(4) . . ? C6 C7 C12 123.2(4) . . ? C8 C7 C12 117.8(4) . . ? C9 C8 C7 120.8(4) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C8 C9 C10 120.0(4) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C9 C10 C11 121.2(4) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C10 C11 C6 118.6(4) . . ? C10 C11 C15 119.0(4) . . ? C6 C11 C15 122.4(4) . . ? C7 C12 C13 112.1(5) . . ? C7 C12 C14 112.4(5) . . ? C13 C12 C14 111.4(5) . . ? C7 C12 H12 106.8 . . ? C13 C12 H12 106.8 . . ? C14 C12 H12 106.8 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C17 112.1(6) . . ? C11 C15 C16 110.9(5) . . ? C17 C15 C16 108.7(5) . . ? C11 C15 H15 108.4 . . ? C17 C15 H15 108.4 . . ? C16 C15 H15 108.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 C20 123.7(4) . . ? N3 C19 C18 121.6(4) . . ? C20 C19 C18 114.6(4) . . ? N3 C19 Nd2 50.8(2) . . ? C20 C19 Nd2 79.4(2) . . ? C18 C19 Nd2 153.6(3) . . ? C19 C20 C21 129.5(4) . . ? C19 C20 H20 115.3 . . ? C21 C20 H20 115.3 . . ? N4 C21 C20 123.5(4) . . ? N4 C21 C22 121.7(4) . . ? C20 C21 C22 114.8(4) . . ? N4 C21 Nd2 51.24(18) . . ? C20 C21 Nd2 78.1(2) . . ? C22 C21 Nd2 155.0(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C28 120.6(4) . . ? C24 C23 N3 118.7(4) . . ? C28 C23 N3 120.7(4) . . ? C23 C24 C25 118.5(4) . . ? C23 C24 C29 122.6(4) . . ? C25 C24 C29 118.8(4) . . ? C26 C25 C24 120.9(5) . . ? C26 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? C27 C26 C25 119.9(5) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 122.2(5) . . ? C26 C27 H27 118.9 . . ? C28 C27 H27 118.9 . . ? C27 C28 C23 117.9(5) . . ? C27 C28 C32 119.7(4) . . ? C23 C28 C32 122.4(4) . . ? C24 C29 C30 112.8(5) . . ? C24 C29 C31 111.0(5) . . ? C30 C29 C31 111.1(5) . . ? C24 C29 H29 107.2 . . ? C30 C29 H29 107.2 . . ? C31 C29 H29 107.2 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 C34 110.2(5) . . ? C33 C32 C28 111.6(5) . . ? C34 C32 C28 111.6(4) . . ? C33 C32 H32 107.7 . . ? C34 C32 H32 107.7 . . ? C28 C32 H32 107.7 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 118.3(3) . . ? C36 C35 N2 122.0(3) . . ? C40 C35 N2 119.3(3) . . ? C37 C36 C35 120.8(3) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C38 C37 C36 119.8(3) . . ? C38 C37 N4 121.2(3) . . ? C36 C37 N4 119.0(3) . . ? C37 C38 C39 119.6(4) . . ? C37 C38 H38 120.2 . . ? C39 C38 H38 120.2 . . ? C40 C39 C38 120.4(4) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C39 C40 C35 121.0(4) . . ? C39 C40 H40 119.5 . . ? C35 C40 H40 119.5 . . ? Si1 C41 H41A 109.5 . . ? Si1 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si1 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si1 C42 H42A 109.5 . . ? Si1 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si1 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si1 C43 H43A 109.5 . . ? Si1 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si1 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si2 C44 H44A 109.5 . . ? Si2 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si2 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? Si2 C45 H45A 109.5 . . ? Si2 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? Si2 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? Si2 C46 H46A 109.5 . . ? Si2 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si2 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? Si3 C47 H47A 109.5 . . ? Si3 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? Si3 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Si3 C48 H48A 109.5 . . ? Si3 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? Si3 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si3 C49 H49A 109.5 . . ? Si3 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? Si3 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Si4 C50 H50A 109.5 . . ? Si4 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? Si4 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? Si4 C51 H51A 109.5 . . ? Si4 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Si4 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Si4 C52 H52A 109.5 . . ? Si4 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Si4 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? Si5 C53 H53A 109.5 . . ? Si5 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Si5 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? Si5 C54 H54A 109.5 . . ? Si5 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si5 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si5 C55 H55A 109.5 . . ? Si5 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si5 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? Si6 C56 H56A 109.5 . . ? Si6 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? Si6 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Si6 C57 H57A 109.5 . . ? Si6 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? Si6 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? Si6 C58 H58A 109.5 . . ? Si6 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? Si6 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si7 C59 H59A 109.5 . . ? Si7 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? Si7 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si7 C60 H60A 109.5 . . ? Si7 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? Si7 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? Si7 C61 H61A 109.5 . . ? Si7 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? Si7 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? Si8 C62 H62A 109.5 . . ? Si8 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? Si8 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? Si8 C63 H63A 109.5 . . ? Si8 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? Si8 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? Si8 C64 H64A 109.5 . . ? Si8 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? Si8 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N6 Nd1 Si1 N5 80.7(2) . . . . ? N2 Nd1 Si1 N5 -70.41(19) . . . . ? N1 Nd1 Si1 N5 -149.43(19) . . . . ? C4 Nd1 Si1 N5 -82.10(19) . . . . ? C2 Nd1 Si1 N5 -133.18(19) . . . . ? Si3 Nd1 Si1 N5 83.85(18) . . . . ? N6 Nd1 Si1 C42 6.1(3) . . . . ? N5 Nd1 Si1 C42 -74.6(3) . . . . ? N2 Nd1 Si1 C42 -145.0(3) . . . . ? N1 Nd1 Si1 C42 136.0(3) . . . . ? C4 Nd1 Si1 C42 -156.7(3) . . . . ? C2 Nd1 Si1 C42 152.2(3) . . . . ? Si3 Nd1 Si1 C42 9.3(3) . . . . ? N6 Nd1 Si1 C43 -86.33(19) . . . . ? N5 Nd1 Si1 C43 -167.0(2) . . . . ? N2 Nd1 Si1 C43 122.56(18) . . . . ? N1 Nd1 Si1 C43 43.53(18) . . . . ? C4 Nd1 Si1 C43 110.87(18) . . . . ? C2 Nd1 Si1 C43 59.79(18) . . . . ? Si3 Nd1 Si1 C43 -83.18(18) . . . . ? N6 Nd1 Si1 C41 175.5(3) . . . . ? N5 Nd1 Si1 C41 94.8(3) . . . . ? N2 Nd1 Si1 C41 24.4(3) . . . . ? N1 Nd1 Si1 C41 -54.6(3) . . . . ? C4 Nd1 Si1 C41 12.7(3) . . . . ? C2 Nd1 Si1 C41 -38.3(3) . . . . ? Si3 Nd1 Si1 C41 178.7(2) . . . . ? N5 Nd1 Si3 N6 34.1(2) . . . . ? N2 Nd1 Si3 N6 149.6(2) . . . . ? N1 Nd1 Si3 N6 -134.5(2) . . . . ? C4 Nd1 Si3 N6 156.2(2) . . . . ? C2 Nd1 Si3 N6 -141.4(2) . . . . ? Si1 Nd1 Si3 N6 -6.3(2) . . . . ? N6 Nd1 Si3 C49 172.5(3) . . . . ? N5 Nd1 Si3 C49 -153.4(2) . . . . ? N2 Nd1 Si3 C49 -37.93(19) . . . . ? N1 Nd1 Si3 C49 37.99(19) . . . . ? C4 Nd1 Si3 C49 -31.3(2) . . . . ? C2 Nd1 Si3 C49 31.1(2) . . . . ? Si1 Nd1 Si3 C49 166.23(18) . . . . ? N6 Nd1 Si3 C47 79.0(3) . . . . ? N5 Nd1 Si3 C47 113.1(3) . . . . ? N2 Nd1 Si3 C47 -131.4(3) . . . . ? N1 Nd1 Si3 C47 -55.5(3) . . . . ? C4 Nd1 Si3 C47 -124.7(3) . . . . ? C2 Nd1 Si3 C47 -62.3(3) . . . . ? Si1 Nd1 Si3 C47 72.8(3) . . . . ? N6 Nd1 Si3 C48 -86.8(3) . . . . ? N5 Nd1 Si3 C48 -52.7(3) . . . . ? N2 Nd1 Si3 C48 62.7(3) . . . . ? N1 Nd1 Si3 C48 138.7(3) . . . . ? C4 Nd1 Si3 C48 69.4(3) . . . . ? C2 Nd1 Si3 C48 131.8(3) . . . . ? Si1 Nd1 Si3 C48 -93.1(3) . . . . ? N8 Nd2 Si5 N7 39.5(2) . . . . ? N3 Nd2 Si5 N7 -117.27(19) . . . . ? N4 Nd2 Si5 N7 164.59(19) . . . . ? C19 Nd2 Si5 N7 -121.35(19) . . . . ? C21 Nd2 Si5 N7 178.83(19) . . . . ? Si8 Nd2 Si5 N7 62.48(17) . . . . ? N8 Nd2 Si5 C55 -41.5(3) . . . . ? N7 Nd2 Si5 C55 -81.0(3) . . . . ? N3 Nd2 Si5 C55 161.7(3) . . . . ? N4 Nd2 Si5 C55 83.6(3) . . . . ? C19 Nd2 Si5 C55 157.7(3) . . . . ? C21 Nd2 Si5 C55 97.8(3) . . . . ? Si8 Nd2 Si5 C55 -18.5(3) . . . . ? N8 Nd2 Si5 C54 131.7(2) . . . . ? N7 Nd2 Si5 C54 92.2(3) . . . . ? N3 Nd2 Si5 C54 -25.1(2) . . . . ? N4 Nd2 Si5 C54 -103.2(2) . . . . ? C19 Nd2 Si5 C54 -29.1(2) . . . . ? C21 Nd2 Si5 C54 -89.0(2) . . . . ? Si8 Nd2 Si5 C54 154.7(2) . . . . ? N8 Nd2 Si5 C53 -132.5(2) . . . . ? N7 Nd2 Si5 C53 -172.1(3) . . . . ? N3 Nd2 Si5 C53 70.7(2) . . . . ? N4 Nd2 Si5 C53 -7.5(2) . . . . ? C19 Nd2 Si5 C53 66.6(2) . . . . ? C21 Nd2 Si5 C53 6.8(2) . . . . ? Si8 Nd2 Si5 C53 -109.6(2) . . . . ? N7 Nd2 Si8 N8 -117.76(19) . . . . ? N3 Nd2 Si8 N8 36.3(2) . . . . ? N4 Nd2 Si8 N8 105.02(19) . . . . ? C19 Nd2 Si8 N8 41.1(2) . . . . ? C21 Nd2 Si8 N8 80.17(19) . . . . ? Si5 Nd2 Si8 N8 -143.13(17) . . . . ? N8 Nd2 Si8 C64 84.1(3) . . . . ? N7 Nd2 Si8 C64 -33.6(3) . . . . ? N3 Nd2 Si8 C64 120.5(3) . . . . ? N4 Nd2 Si8 C64 -170.8(3) . . . . ? C19 Nd2 Si8 C64 125.3(3) . . . . ? C21 Nd2 Si8 C64 164.3(3) . . . . ? Si5 Nd2 Si8 C64 -59.0(3) . . . . ? N8 Nd2 Si8 C63 178.7(2) . . . . ? N7 Nd2 Si8 C63 60.89(18) . . . . ? N3 Nd2 Si8 C63 -145.0(2) . . . . ? N4 Nd2 Si8 C63 -76.33(18) . . . . ? C19 Nd2 Si8 C63 -140.22(19) . . . . ? C21 Nd2 Si8 C63 -101.18(18) . . . . ? Si5 Nd2 Si8 C63 35.52(17) . . . . ? N8 Nd2 Si8 C62 -84.9(3) . . . . ? N7 Nd2 Si8 C62 157.4(2) . . . . ? N3 Nd2 Si8 C62 -48.6(3) . . . . ? N4 Nd2 Si8 C62 20.1(2) . . . . ? C19 Nd2 Si8 C62 -43.7(2) . . . . ? C21 Nd2 Si8 C62 -4.7(2) . . . . ? Si5 Nd2 Si8 C62 132.0(2) . . . . ? N6 Nd1 N1 C2 173.7(2) . . . . ? N5 Nd1 N1 C2 24.0(3) . . . . ? N2 Nd1 N1 C2 -68.1(2) . . . . ? C4 Nd1 N1 C2 -39.9(2) . . . . ? Si1 Nd1 N1 C2 41.1(2) . . . . ? Si3 Nd1 N1 C2 -166.1(2) . . . . ? N6 Nd1 N1 C6 5.9(4) . . . . ? N5 Nd1 N1 C6 -143.8(3) . . . . ? N2 Nd1 N1 C6 124.1(3) . . . . ? C4 Nd1 N1 C6 152.3(3) . . . . ? C2 Nd1 N1 C6 -167.8(5) . . . . ? Si1 Nd1 N1 C6 -126.7(3) . . . . ? Si3 Nd1 N1 C6 26.1(3) . . . . ? N6 Nd1 N2 C4 -176.6(2) . . . . ? N5 Nd1 N2 C4 -52.5(2) . . . . ? N1 Nd1 N2 C4 73.0(2) . . . . ? C2 Nd1 N2 C4 47.8(2) . . . . ? Si1 Nd1 N2 C4 -26.1(2) . . . . ? Si3 Nd1 N2 C4 168.3(2) . . . . ? N6 Nd1 N2 C35 -20.7(4) . . . . ? N5 Nd1 N2 C35 103.3(4) . . . . ? N1 Nd1 N2 C35 -131.2(4) . . . . ? C4 Nd1 N2 C35 155.8(5) . . . . ? C2 Nd1 N2 C35 -156.4(4) . . . . ? Si1 Nd1 N2 C35 129.7(3) . . . . ? Si3 Nd1 N2 C35 -35.8(4) . . . . ? N8 Nd2 N3 C19 29.9(3) . . . . ? N7 Nd2 N3 C19 162.0(2) . . . . ? N4 Nd2 N3 C19 -63.4(2) . . . . ? C21 Nd2 N3 C19 -39.6(2) . . . . ? Si8 Nd2 N3 C19 9.0(4) . . . . ? Si5 Nd2 N3 C19 -171.5(2) . . . . ? N8 Nd2 N3 C23 -135.7(3) . . . . ? N7 Nd2 N3 C23 -3.5(4) . . . . ? N4 Nd2 N3 C23 131.0(4) . . . . ? C19 Nd2 N3 C23 -165.6(5) . . . . ? C21 Nd2 N3 C23 154.8(4) . . . . ? Si8 Nd2 N3 C23 -156.5(3) . . . . ? Si5 Nd2 N3 C23 22.9(4) . . . . ? N8 Nd2 N4 C21 -64.1(2) . . . . ? N7 Nd2 N4 C21 164.0(2) . . . . ? N3 Nd2 N4 C21 62.5(2) . . . . ? C19 Nd2 N4 C21 38.5(2) . . . . ? Si8 Nd2 N4 C21 -91.9(2) . . . . ? Si5 Nd2 N4 C21 153.4(2) . . . . ? N8 Nd2 N4 C37 88.3(3) . . . . ? N7 Nd2 N4 C37 -43.6(4) . . . . ? N3 Nd2 N4 C37 -145.1(3) . . . . ? C19 Nd2 N4 C37 -169.1(4) . . . . ? C21 Nd2 N4 C37 152.4(5) . . . . ? Si8 Nd2 N4 C37 60.5(3) . . . . ? Si5 Nd2 N4 C37 -54.2(3) . . . . ? C44 Si2 N5 Si1 -175.6(3) . . . . ? C45 Si2 N5 Si1 -55.7(4) . . . . ? C46 Si2 N5 Si1 64.1(3) . . . . ? C44 Si2 N5 Nd1 2.1(3) . . . . ? C45 Si2 N5 Nd1 122.0(3) . . . . ? C46 Si2 N5 Nd1 -118.2(3) . . . . ? C42 Si1 N5 Si2 -51.3(4) . . . . ? C43 Si1 N5 Si2 -169.3(2) . . . . ? C41 Si1 N5 Si2 71.8(3) . . . . ? Nd1 Si1 N5 Si2 177.9(3) . . . . ? C42 Si1 N5 Nd1 130.8(3) . . . . ? C43 Si1 N5 Nd1 12.8(2) . . . . ? C41 Si1 N5 Nd1 -106.1(3) . . . . ? N6 Nd1 N5 Si2 69.7(2) . . . . ? N2 Nd1 N5 Si2 -60.8(2) . . . . ? N1 Nd1 N5 Si2 -139.86(17) . . . . ? C4 Nd1 N5 Si2 -82.4(2) . . . . ? C2 Nd1 N5 Si2 -129.64(19) . . . . ? Si1 Nd1 N5 Si2 -177.9(3) . . . . ? Si3 Nd1 N5 Si2 54.3(2) . . . . ? N6 Nd1 N5 Si1 -112.41(17) . . . . ? N2 Nd1 N5 Si1 117.09(17) . . . . ? N1 Nd1 N5 Si1 38.1(2) . . . . ? C4 Nd1 N5 Si1 95.55(17) . . . . ? C2 Nd1 N5 Si1 48.28(18) . . . . ? Si3 Nd1 N5 Si1 -127.76(13) . . . . ? C49 Si3 N6 Si4 175.7(2) . . . . ? C47 Si3 N6 Si4 58.2(4) . . . . ? C48 Si3 N6 Si4 -64.9(4) . . . . ? Nd1 Si3 N6 Si4 -176.7(4) . . . . ? C49 Si3 N6 Nd1 -7.6(3) . . . . ? C47 Si3 N6 Nd1 -125.1(3) . . . . ? C48 Si3 N6 Nd1 111.9(3) . . . . ? C52 Si4 N6 Si3 88.4(3) . . . . ? C51 Si4 N6 Si3 -153.6(3) . . . . ? C50 Si4 N6 Si3 -33.6(3) . . . . ? C52 Si4 N6 Nd1 -88.2(3) . . . . ? C51 Si4 N6 Nd1 29.8(3) . . . . ? C50 Si4 N6 Nd1 149.8(2) . . . . ? N5 Nd1 N6 Si3 -154.53(18) . . . . ? N2 Nd1 N6 Si3 -35.9(2) . . . . ? N1 Nd1 N6 Si3 51.3(2) . . . . ? C4 Nd1 N6 Si3 -38.9(3) . . . . ? C2 Nd1 N6 Si3 55.4(3) . . . . ? Si1 Nd1 N6 Si3 175.93(14) . . . . ? N5 Nd1 N6 Si4 22.3(2) . . . . ? N2 Nd1 N6 Si4 140.94(17) . . . . ? N1 Nd1 N6 Si4 -131.90(17) . . . . ? C4 Nd1 N6 Si4 137.87(19) . . . . ? C2 Nd1 N6 Si4 -127.78(18) . . . . ? Si1 Nd1 N6 Si4 -7.3(2) . . . . ? Si3 Nd1 N6 Si4 176.8(3) . . . . ? C55 Si5 N7 Si6 -48.9(4) . . . . ? C54 Si5 N7 Si6 77.1(3) . . . . ? C53 Si5 N7 Si6 -166.0(3) . . . . ? Nd2 Si5 N7 Si6 -173.6(3) . . . . ? C55 Si5 N7 Nd2 124.7(3) . . . . ? C54 Si5 N7 Nd2 -109.3(3) . . . . ? C53 Si5 N7 Nd2 7.7(3) . . . . ? C56 Si6 N7 Si5 -164.4(2) . . . . ? C58 Si6 N7 Si5 -43.5(3) . . . . ? C57 Si6 N7 Si5 76.7(3) . . . . ? C56 Si6 N7 Nd2 23.1(3) . . . . ? C58 Si6 N7 Nd2 144.0(3) . . . . ? C57 Si6 N7 Nd2 -95.8(3) . . . . ? N8 Nd2 N7 Si5 -150.47(16) . . . . ? N3 Nd2 N7 Si5 67.89(18) . . . . ? N4 Nd2 N7 Si5 -21.2(3) . . . . ? C19 Nd2 N7 Si5 77.7(2) . . . . ? C21 Nd2 N7 Si5 -2.5(4) . . . . ? Si8 Nd2 N7 Si5 -124.04(15) . . . . ? N8 Nd2 N7 Si6 22.8(2) . . . . ? N3 Nd2 N7 Si6 -118.9(2) . . . . ? N4 Nd2 N7 Si6 151.99(17) . . . . ? C19 Nd2 N7 Si6 -109.1(2) . . . . ? C21 Nd2 N7 Si6 170.8(2) . . . . ? Si8 Nd2 N7 Si6 49.2(2) . . . . ? Si5 Nd2 N7 Si6 173.2(3) . . . . ? C64 Si8 N8 Si7 62.0(4) . . . . ? C63 Si8 N8 Si7 -179.4(2) . . . . ? C62 Si8 N8 Si7 -60.3(3) . . . . ? Nd2 Si8 N8 Si7 -178.1(3) . . . . ? C64 Si8 N8 Nd2 -119.9(3) . . . . ? C63 Si8 N8 Nd2 -1.3(2) . . . . ? C62 Si8 N8 Nd2 117.8(2) . . . . ? C59 Si7 N8 Si8 -164.6(2) . . . . ? C60 Si7 N8 Si8 75.2(3) . . . . ? C61 Si7 N8 Si8 -47.0(3) . . . . ? C59 Si7 N8 Nd2 17.5(3) . . . . ? C60 Si7 N8 Nd2 -102.7(3) . . . . ? C61 Si7 N8 Nd2 135.1(2) . . . . ? N7 Nd2 N8 Si8 68.37(18) . . . . ? N3 Nd2 N8 Si8 -160.22(14) . . . . ? N4 Nd2 N8 Si8 -78.45(17) . . . . ? C19 Nd2 N8 Si8 -147.70(16) . . . . ? C21 Nd2 N8 Si8 -100.62(17) . . . . ? Si5 Nd2 N8 Si8 49.5(2) . . . . ? N7 Nd2 N8 Si7 -113.5(2) . . . . ? N3 Nd2 N8 Si7 17.9(3) . . . . ? N4 Nd2 N8 Si7 99.7(2) . . . . ? C19 Nd2 N8 Si7 30.4(2) . . . . ? C21 Nd2 N8 Si7 77.5(2) . . . . ? Si8 Nd2 N8 Si7 178.1(3) . . . . ? Si5 Nd2 N8 Si7 -132.34(16) . . . . ? C6 N1 C2 C3 -160.1(3) . . . . ? Nd1 N1 C2 C3 29.4(4) . . . . ? C6 N1 C2 C1 20.8(5) . . . . ? Nd1 N1 C2 C1 -149.8(3) . . . . ? C6 N1 C2 Nd1 170.5(3) . . . . ? N6 Nd1 C2 N1 -8.9(3) . . . . ? N5 Nd1 C2 N1 -160.4(2) . . . . ? N2 Nd1 C2 N1 103.6(2) . . . . ? C4 Nd1 C2 N1 129.6(3) . . . . ? Si1 Nd1 C2 N1 -140.1(2) . . . . ? Si3 Nd1 C2 N1 16.3(2) . . . . ? N6 Nd1 C2 C3 -163.1(2) . . . . ? N5 Nd1 C2 C3 45.3(2) . . . . ? N2 Nd1 C2 C3 -50.7(2) . . . . ? N1 Nd1 C2 C3 -154.3(3) . . . . ? C4 Nd1 C2 C3 -24.7(2) . . . . ? Si1 Nd1 C2 C3 65.6(2) . . . . ? Si3 Nd1 C2 C3 -138.02(19) . . . . ? N6 Nd1 C2 C1 80.6(7) . . . . ? N5 Nd1 C2 C1 -71.0(7) . . . . ? N2 Nd1 C2 C1 -166.9(7) . . . . ? N1 Nd1 C2 C1 89.5(7) . . . . ? C4 Nd1 C2 C1 -140.9(7) . . . . ? Si1 Nd1 C2 C1 -50.6(7) . . . . ? Si3 Nd1 C2 C1 105.7(7) . . . . ? N1 C2 C3 C4 34.3(6) . . . . ? C1 C2 C3 C4 -146.4(4) . . . . ? Nd1 C2 C3 C4 58.6(3) . . . . ? C35 N2 C4 C3 154.7(3) . . . . ? Nd1 N2 C4 C3 -43.8(4) . . . . ? C35 N2 C4 C5 -29.5(5) . . . . ? Nd1 N2 C4 C5 132.0(3) . . . . ? C35 N2 C4 Nd1 -161.5(4) . . . . ? C2 C3 C4 N2 -25.1(6) . . . . ? C2 C3 C4 C5 158.9(4) . . . . ? C2 C3 C4 Nd1 -60.5(4) . . . . ? N6 Nd1 C4 N2 5.7(3) . . . . ? N5 Nd1 C4 N2 128.3(2) . . . . ? N1 Nd1 C4 N2 -98.1(2) . . . . ? C2 Nd1 C4 N2 -118.5(3) . . . . ? Si1 Nd1 C4 N2 155.8(2) . . . . ? Si3 Nd1 C4 N2 -14.3(2) . . . . ? N6 Nd1 C4 C3 148.9(2) . . . . ? N5 Nd1 C4 C3 -88.4(2) . . . . ? N2 Nd1 C4 C3 143.2(3) . . . . ? N1 Nd1 C4 C3 45.2(2) . . . . ? C2 Nd1 C4 C3 24.7(2) . . . . ? Si1 Nd1 C4 C3 -60.9(2) . . . . ? Si3 Nd1 C4 C3 128.9(2) . . . . ? N6 Nd1 C4 C5 -94.2(5) . . . . ? N5 Nd1 C4 C5 28.4(4) . . . . ? N2 Nd1 C4 C5 -99.9(5) . . . . ? N1 Nd1 C4 C5 162.1(4) . . . . ? C2 Nd1 C4 C5 141.6(5) . . . . ? Si1 Nd1 C4 C5 56.0(4) . . . . ? Si3 Nd1 C4 C5 -114.2(4) . . . . ? C2 N1 C6 C7 -107.3(4) . . . . ? Nd1 N1 C6 C7 58.9(5) . . . . ? C2 N1 C6 C11 74.4(5) . . . . ? Nd1 N1 C6 C11 -119.4(4) . . . . ? C11 C6 C7 C8 -2.8(6) . . . . ? N1 C6 C7 C8 178.9(4) . . . . ? C11 C6 C7 C12 179.3(5) . . . . ? N1 C6 C7 C12 1.0(7) . . . . ? C6 C7 C8 C9 1.5(7) . . . . ? C12 C7 C8 C9 179.5(5) . . . . ? C7 C8 C9 C10 0.9(7) . . . . ? C8 C9 C10 C11 -2.1(7) . . . . ? C9 C10 C11 C6 0.8(7) . . . . ? C9 C10 C11 C15 -179.2(5) . . . . ? C7 C6 C11 C10 1.7(6) . . . . ? N1 C6 C11 C10 180.0(4) . . . . ? C7 C6 C11 C15 -178.3(5) . . . . ? N1 C6 C11 C15 0.0(7) . . . . ? C6 C7 C12 C13 107.8(6) . . . . ? C8 C7 C12 C13 -70.1(6) . . . . ? C6 C7 C12 C14 -125.7(6) . . . . ? C8 C7 C12 C14 56.3(7) . . . . ? C10 C11 C15 C17 -59.0(7) . . . . ? C6 C11 C15 C17 120.9(5) . . . . ? C10 C11 C15 C16 62.7(7) . . . . ? C6 C11 C15 C16 -117.4(6) . . . . ? C23 N3 C19 C20 -157.9(4) . . . . ? Nd2 N3 C19 C20 33.8(4) . . . . ? C23 N3 C19 C18 19.5(6) . . . . ? Nd2 N3 C19 C18 -148.8(4) . . . . ? C23 N3 C19 Nd2 168.3(4) . . . . ? N8 Nd2 C19 N3 -155.9(2) . . . . ? N7 Nd2 C19 N3 -22.8(3) . . . . ? N4 Nd2 C19 N3 109.2(3) . . . . ? C21 Nd2 C19 N3 129.3(3) . . . . ? Si8 Nd2 C19 N3 -174.8(2) . . . . ? Si5 Nd2 C19 N3 9.7(3) . . . . ? N8 Nd2 C19 C20 52.2(2) . . . . ? N7 Nd2 C19 C20 -174.7(2) . . . . ? N3 Nd2 C19 C20 -151.9(4) . . . . ? N4 Nd2 C19 C20 -42.8(2) . . . . ? C21 Nd2 C19 C20 -22.6(2) . . . . ? Si8 Nd2 C19 C20 33.3(3) . . . . ? Si5 Nd2 C19 C20 -142.2(2) . . . . ? N8 Nd2 C19 C18 -73.0(7) . . . . ? N7 Nd2 C19 C18 60.1(8) . . . . ? N3 Nd2 C19 C18 82.9(8) . . . . ? N4 Nd2 C19 C18 -168.0(8) . . . . ? C21 Nd2 C19 C18 -147.8(8) . . . . ? Si8 Nd2 C19 C18 -91.9(7) . . . . ? Si5 Nd2 C19 C18 92.6(7) . . . . ? N3 C19 C20 C21 29.1(7) . . . . ? C18 C19 C20 C21 -148.5(4) . . . . ? Nd2 C19 C20 C21 55.1(4) . . . . ? C37 N4 C21 C20 170.7(3) . . . . ? Nd2 N4 C21 C20 -31.9(4) . . . . ? C37 N4 C21 C22 -6.9(5) . . . . ? Nd2 N4 C21 C22 150.5(3) . . . . ? C37 N4 C21 Nd2 -157.5(4) . . . . ? C19 C20 C21 N4 -29.8(6) . . . . ? C19 C20 C21 C22 148.0(4) . . . . ? C19 C20 C21 Nd2 -54.6(4) . . . . ? N8 Nd2 C21 N4 117.7(2) . . . . ? N7 Nd2 C21 N4 -32.2(4) . . . . ? N3 Nd2 C21 N4 -110.1(3) . . . . ? C19 Nd2 C21 N4 -130.7(3) . . . . ? Si8 Nd2 C21 N4 89.8(2) . . . . ? Si5 Nd2 C21 N4 -33.8(3) . . . . ? N8 Nd2 C21 C20 -89.0(2) . . . . ? N7 Nd2 C21 C20 121.1(3) . . . . ? N3 Nd2 C21 C20 43.2(2) . . . . ? N4 Nd2 C21 C20 153.3(4) . . . . ? C19 Nd2 C21 C20 22.6(2) . . . . ? Si8 Nd2 C21 C20 -116.9(2) . . . . ? Si5 Nd2 C21 C20 119.5(2) . . . . ? N8 Nd2 C21 C22 35.1(7) . . . . ? N7 Nd2 C21 C22 -114.8(7) . . . . ? N3 Nd2 C21 C22 167.3(7) . . . . ? N4 Nd2 C21 C22 -82.6(7) . . . . ? C19 Nd2 C21 C22 146.7(7) . . . . ? Si8 Nd2 C21 C22 7.2(7) . . . . ? Si5 Nd2 C21 C22 -116.4(7) . . . . ? C19 N3 C23 C24 80.7(5) . . . . ? Nd2 N3 C23 C24 -115.4(4) . . . . ? C19 N3 C23 C28 -100.9(5) . . . . ? Nd2 N3 C23 C28 63.0(5) . . . . ? C28 C23 C24 C25 -0.5(7) . . . . ? N3 C23 C24 C25 177.8(4) . . . . ? C28 C23 C24 C29 176.7(4) . . . . ? N3 C23 C24 C29 -5.0(7) . . . . ? C23 C24 C25 C26 0.0(8) . . . . ? C29 C24 C25 C26 -177.3(5) . . . . ? C24 C25 C26 C27 0.6(9) . . . . ? C25 C26 C27 C28 -0.7(10) . . . . ? C26 C27 C28 C23 0.2(8) . . . . ? C26 C27 C28 C32 179.0(5) . . . . ? C24 C23 C28 C27 0.4(7) . . . . ? N3 C23 C28 C27 -177.9(4) . . . . ? C24 C23 C28 C32 -178.3(4) . . . . ? N3 C23 C28 C32 3.4(7) . . . . ? C23 C24 C29 C30 128.8(5) . . . . ? C25 C24 C29 C30 -54.1(6) . . . . ? C23 C24 C29 C31 -105.9(7) . . . . ? C25 C24 C29 C31 71.3(7) . . . . ? C27 C28 C32 C33 47.5(7) . . . . ? C23 C28 C32 C33 -133.8(5) . . . . ? C27 C28 C32 C34 -76.3(7) . . . . ? C23 C28 C32 C34 102.4(6) . . . . ? C4 N2 C35 C36 -40.5(5) . . . . ? Nd1 N2 C35 C36 167.6(3) . . . . ? C4 N2 C35 C40 145.9(4) . . . . ? Nd1 N2 C35 C40 -6.0(6) . . . . ? C40 C35 C36 C37 -2.3(6) . . . . ? N2 C35 C36 C37 -175.9(3) . . . . ? C35 C36 C37 C38 0.5(6) . . . . ? C35 C36 C37 N4 -179.2(4) . . . . ? C21 N4 C37 C38 78.9(5) . . . . ? Nd2 N4 C37 C38 -70.6(5) . . . . ? C21 N4 C37 C36 -101.4(4) . . . . ? Nd2 N4 C37 C36 109.1(4) . . . . ? C36 C37 C38 C39 1.0(7) . . . . ? N4 C37 C38 C39 -179.3(4) . . . . ? C37 C38 C39 C40 -0.9(8) . . . . ? C38 C39 C40 C35 -0.9(7) . . . . ? C36 C35 C40 C39 2.5(6) . . . . ? N2 C35 C40 C39 176.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.176 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.114 #======================================================end of cif