data_p21c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H56 Cl2 N4 Si2' _chemical_formula_sum 'C44 H56 Cl2 N4 Si2' _chemical_formula_weight 768.01 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall -P2ybc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.1830(4) _cell_length_b 13.2275(4) _cell_length_c 24.4548(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.5010(10) _cell_angle_gamma 90.00 _cell_volume 4251.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9702 _cell_measurement_theta_min 2.188 _cell_measurement_theta_max 39.267 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.200 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1640 _exptl_absorpt_coefficient_mu 0.244 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6657 _exptl_absorpt_correction_T_max 0.7479 _exptl_absorpt_process_details 'SADABS-2008/2 (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_monochromator 'Quazar multilayer mirror optics' _diffrn_measurement_device_type 'Bruker Smart APEX2 with D8-Goniometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 287828 _diffrn_reflns_av_R_equivalents 0.0672 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 39.39 _reflns_number_total 25354 _reflns_number_gt 21202 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2.2-0 (Bruker, 2008)' _computing_cell_refinement 'SAINT V7.46A (Bruker, 2008)' _computing_data_reduction 'SAINT V7.46A (Bruker, 2008)' _computing_structure_solution 'XS in SHELXTL v2008/2(Sheldrick, 2008)' _computing_structure_refinement 'XL in SHELXTL v2008/2(Sheldrick, 2008)' _computing_molecular_graphics 'XSHELL v4.01 (Bruker, 2000)' _computing_publication_material 'XSHELL v4.01 (Bruker, 2000)' _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^)+(0.0592P)^2^+1.5989P] 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 25354 _refine_ls_number_parameters 481 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1388 _refine_ls_wR_factor_gt 0.1330 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _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 Si1 Si 0.318724(19) 0.696907(19) 0.777328(10) 0.01348(4) Uani 1 1 d . . . Si2 Si 0.191986(19) 0.823727(19) 0.775915(11) 0.01396(4) Uani 1 1 d . . . Cl1 Cl 0.269420(18) 0.544052(16) 0.757152(10) 0.01840(4) Uani 1 1 d . . . Cl2 Cl 0.235907(19) 0.979007(16) 0.765343(10) 0.01959(4) Uani 1 1 d . . . N1 N 0.35401(6) 0.64672(6) 0.85334(3) 0.01680(12) Uani 1 1 d . . . N2 N 0.45405(6) 0.71710(6) 0.79873(3) 0.01547(12) Uani 1 1 d . . . N3 N 0.05887(6) 0.80621(6) 0.78984(3) 0.01561(12) Uani 1 1 d . . . N4 N 0.16608(6) 0.86342(6) 0.85409(3) 0.01692(12) Uani 1 1 d . . . C1 C 0.44923(7) 0.67317(7) 0.84877(4) 0.01587(13) Uani 1 1 d . . . C2 C 0.53799(7) 0.65356(7) 0.88890(4) 0.01787(14) Uani 1 1 d . . . C3 C 0.55654(8) 0.71303(9) 0.93593(4) 0.02218(17) Uani 1 1 d . . . H3 H 0.5112 0.7663 0.9432 0.027 Uiso 1 1 calc R . . C4 C 0.64144(9) 0.69409(10) 0.97204(5) 0.02555(19) Uani 1 1 d . . . H4 H 0.6543 0.7347 1.0039 0.031 Uiso 1 1 calc R . . C5 C 0.70727(9) 0.61580(9) 0.96152(5) 0.0273(2) Uani 1 1 d . . . H5 H 0.7652 0.6029 0.9862 0.033 Uiso 1 1 calc R . . C6 C 0.68868(9) 0.55625(9) 0.91501(6) 0.0275(2) Uani 1 1 d . . . H6 H 0.7336 0.5024 0.9081 0.033 Uiso 1 1 calc R . . C7 C 0.60427(8) 0.57518(8) 0.87840(5) 0.02216(17) Uani 1 1 d . . . H7 H 0.5921 0.5348 0.8464 0.027 Uiso 1 1 calc R . . C8 C 0.31084(8) 0.58034(8) 0.89479(4) 0.02033(16) Uani 1 1 d . . . C9 C 0.34179(10) 0.61449(10) 0.95380(5) 0.0265(2) Uani 1 1 d . . . H9A H 0.4129 0.5960 0.9635 0.040 Uiso 1 1 calc R . . H9B H 0.2981 0.5813 0.9790 0.040 Uiso 1 1 calc R . . H9C H 0.3341 0.6880 0.9565 0.040 Uiso 1 1 calc R . . C10 C 0.34453(10) 0.47010(9) 0.88787(5) 0.0268(2) Uani 1 1 d . . . H10A H 0.3215 0.4464 0.8510 0.040 Uiso 1 1 calc R . . H10B H 0.3147 0.4276 0.9153 0.040 Uiso 1 1 calc R . . H10C H 0.4189 0.4660 0.8930 0.040 Uiso 1 1 calc R . . C11 C 0.19481(8) 0.58867(9) 0.88524(5) 0.02462(18) Uani 1 1 d . . . H11A H 0.1746 0.6597 0.8875 0.037 Uiso 1 1 calc R . . H11B H 0.1629 0.5496 0.9133 0.037 Uiso 1 1 calc R . . H11C H 0.1728 0.5620 0.8488 0.037 Uiso 1 1 calc R . . C12 C 0.53845(7) 0.77789(7) 0.77745(4) 0.01672(13) Uani 1 1 d . . . C13 C 0.49122(8) 0.87230(8) 0.74925(5) 0.02172(16) Uani 1 1 d . . . H13A H 0.4402 0.8518 0.7201 0.033 Uiso 1 1 calc R . . H13B H 0.5446 0.9119 0.7335 0.033 Uiso 1 1 calc R . . H13C H 0.4588 0.9135 0.7762 0.033 Uiso 1 1 calc R . . C14 C 0.59257(8) 0.71346(9) 0.73662(5) 0.02492(18) Uani 1 1 d . . . H14A H 0.6208 0.6528 0.7552 0.037 Uiso 1 1 calc R . . H14B H 0.6477 0.7528 0.7224 0.037 Uiso 1 1 calc R . . H14C H 0.5438 0.6935 0.7062 0.037 Uiso 1 1 calc R . . C15 C 0.61721(8) 0.81591(8) 0.82240(5) 0.02261(17) Uani 1 1 d . . . H15A H 0.5822 0.8497 0.8512 0.034 Uiso 1 1 calc R . . H15B H 0.6634 0.8638 0.8065 0.034 Uiso 1 1 calc R . . H15C H 0.6563 0.7585 0.8382 0.034 Uiso 1 1 calc R . . C16 C 0.06938(7) 0.84317(7) 0.84202(4) 0.01551(13) Uani 1 1 d . . . C17 C -0.01670(7) 0.86403(7) 0.87645(4) 0.01671(13) Uani 1 1 d . . . C18 C -0.03547(8) 0.80275(9) 0.92105(4) 0.02161(16) Uani 1 1 d . . . H18 H 0.0086 0.7478 0.9310 0.026 Uiso 1 1 calc R . . C19 C -0.11901(9) 0.82246(11) 0.95097(5) 0.0279(2) Uani 1 1 d . . . H19 H -0.1320 0.7808 0.9813 0.034 Uiso 1 1 calc R . . C20 C -0.18326(9) 0.90287(11) 0.93651(6) 0.0301(2) Uani 1 1 d . . . H20 H -0.2404 0.9159 0.9568 0.036 Uiso 1 1 calc R . . C21 C -0.16418(9) 0.96436(9) 0.89235(6) 0.0277(2) Uani 1 1 d . . . H21 H -0.2080 1.0197 0.8827 0.033 Uiso 1 1 calc R . . C22 C -0.08091(8) 0.94501(7) 0.86212(5) 0.02092(16) Uani 1 1 d . . . H22 H -0.0680 0.9869 0.8319 0.025 Uiso 1 1 calc R . . C23 C -0.02991(7) 0.75068(7) 0.76192(4) 0.01764(14) Uani 1 1 d . . . C24 C -0.10323(9) 0.70794(9) 0.80196(5) 0.0260(2) Uani 1 1 d . . . H24A H -0.0647 0.6692 0.8308 0.039 Uiso 1 1 calc R . . H24B H -0.1530 0.6636 0.7821 0.039 Uiso 1 1 calc R . . H24C H -0.1388 0.7637 0.8186 0.039 Uiso 1 1 calc R . . C25 C -0.08831(9) 0.82170(10) 0.72141(5) 0.0284(2) Uani 1 1 d . . . H25A H -0.1164 0.8780 0.7415 0.043 Uiso 1 1 calc R . . H25B H -0.1439 0.7845 0.7015 0.043 Uiso 1 1 calc R . . H25C H -0.0421 0.8481 0.6953 0.043 Uiso 1 1 calc R . . C26 C 0.01130(8) 0.65975(9) 0.73182(5) 0.0255(2) Uani 1 1 d . . . H26A H 0.0578 0.6833 0.7052 0.038 Uiso 1 1 calc R . . H26B H -0.0454 0.6230 0.7126 0.038 Uiso 1 1 calc R . . H26C H 0.0479 0.6147 0.7584 0.038 Uiso 1 1 calc R . . C27 C 0.21465(8) 0.92149(8) 0.90116(4) 0.01964(15) Uani 1 1 d . . . C28 C 0.19094(9) 0.87678(10) 0.95696(4) 0.02579(19) Uani 1 1 d . . . H28A H 0.1216 0.8955 0.9648 0.039 Uiso 1 1 calc R . . H28B H 0.2394 0.9035 0.9858 0.039 Uiso 1 1 calc R . . H28C H 0.1967 0.8030 0.9557 0.039 Uiso 1 1 calc R . . C29 C 0.18191(10) 1.03299(9) 0.89888(5) 0.0266(2) Uani 1 1 d . . . H29A H 0.1994 1.0628 0.8642 0.040 Uiso 1 1 calc R . . H29B H 0.2172 1.0697 0.9295 0.040 Uiso 1 1 calc R . . H29C H 0.1082 1.0375 0.9015 0.040 Uiso 1 1 calc R . . C30 C 0.32982(8) 0.91364(9) 0.89633(5) 0.02394(18) Uani 1 1 d . . . H30A H 0.3501 0.8424 0.8971 0.036 Uiso 1 1 calc R . . H30B H 0.3660 0.9494 0.9271 0.036 Uiso 1 1 calc R . . H30C H 0.3468 0.9442 0.8617 0.036 Uiso 1 1 calc R . . C31 C 0.20896(7) 0.79368(7) 0.69974(4) 0.01530(13) Uani 1 1 d . . . C32 C 0.29527(7) 0.73579(6) 0.70138(4) 0.01464(12) Uani 1 1 d . . . C33 C 0.14953(7) 0.82621(7) 0.64868(4) 0.01777(14) Uani 1 1 d . . . C34 C 0.11083(9) 0.92438(8) 0.64168(5) 0.02288(17) Uani 1 1 d . . . H34 H 0.1242 0.9728 0.6700 0.027 Uiso 1 1 calc R . . C35 C 0.05281(10) 0.95232(10) 0.59376(5) 0.0286(2) Uani 1 1 d . . . H35 H 0.0289 1.0198 0.5895 0.034 Uiso 1 1 calc R . . C36 C 0.02983(11) 0.88230(13) 0.55238(5) 0.0343(3) Uani 1 1 d . . . H36 H -0.0095 0.9014 0.5198 0.041 Uiso 1 1 calc R . . C37 C 0.06549(12) 0.78346(13) 0.55938(6) 0.0383(3) Uani 1 1 d . . . H37 H 0.0489 0.7343 0.5318 0.046 Uiso 1 1 calc R . . C38 C 0.12514(10) 0.75650(10) 0.60656(5) 0.0296(2) Uani 1 1 d . . . H38 H 0.1499 0.6892 0.6103 0.036 Uiso 1 1 calc R . . C39 C 0.35210(7) 0.70769(7) 0.65338(4) 0.01610(13) Uani 1 1 d . . . C40 C 0.38065(8) 0.78241(8) 0.61678(4) 0.02097(16) Uani 1 1 d . . . H40 H 0.3591 0.8502 0.6215 0.025 Uiso 1 1 calc R . . C41 C 0.43984(10) 0.75927(9) 0.57372(5) 0.0264(2) Uani 1 1 d . . . H41 H 0.4597 0.8114 0.5501 0.032 Uiso 1 1 calc R . . C42 C 0.47004(10) 0.66006(10) 0.56522(5) 0.0271(2) Uani 1 1 d . . . H42 H 0.5093 0.6439 0.5354 0.033 Uiso 1 1 calc R . . C43 C 0.44213(9) 0.58492(9) 0.60083(5) 0.02478(19) Uani 1 1 d . . . H43 H 0.4617 0.5169 0.5951 0.030 Uiso 1 1 calc R . . C44 C 0.38556(8) 0.60870(7) 0.64496(4) 0.01961(15) Uani 1 1 d . . . H44 H 0.3694 0.5569 0.6697 0.024 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 Si1 0.01272(9) 0.01213(9) 0.01553(10) 0.00104(7) 0.00073(7) 0.00034(7) Si2 0.01316(9) 0.01278(9) 0.01593(10) -0.00052(7) 0.00106(7) 0.00061(7) Cl1 0.02082(9) 0.01291(8) 0.02158(9) 0.00028(6) 0.00243(7) -0.00162(6) Cl2 0.02273(10) 0.01291(8) 0.02307(10) 0.00007(6) 0.00152(7) -0.00059(6) N1 0.0159(3) 0.0165(3) 0.0179(3) 0.0040(2) 0.0008(2) -0.0006(2) N2 0.0131(3) 0.0155(3) 0.0177(3) 0.0024(2) 0.0005(2) -0.0005(2) N3 0.0133(3) 0.0153(3) 0.0182(3) -0.0025(2) 0.0012(2) -0.0004(2) N4 0.0147(3) 0.0173(3) 0.0188(3) -0.0034(2) 0.0016(2) -0.0010(2) C1 0.0156(3) 0.0143(3) 0.0175(3) 0.0020(2) -0.0003(2) 0.0009(2) C2 0.0164(3) 0.0177(3) 0.0191(3) 0.0029(3) -0.0012(3) 0.0011(3) C3 0.0202(4) 0.0268(4) 0.0190(4) -0.0001(3) -0.0016(3) 0.0017(3) C4 0.0229(4) 0.0319(5) 0.0210(4) 0.0025(4) -0.0041(3) -0.0022(4) C5 0.0212(4) 0.0282(5) 0.0311(5) 0.0090(4) -0.0075(4) -0.0010(4) C6 0.0205(4) 0.0212(4) 0.0395(6) 0.0045(4) -0.0049(4) 0.0033(3) C7 0.0198(4) 0.0176(4) 0.0285(4) 0.0015(3) -0.0022(3) 0.0022(3) C8 0.0216(4) 0.0199(4) 0.0197(4) 0.0059(3) 0.0026(3) -0.0018(3) C9 0.0298(5) 0.0301(5) 0.0196(4) 0.0055(4) 0.0021(3) -0.0041(4) C10 0.0316(5) 0.0194(4) 0.0296(5) 0.0090(4) 0.0029(4) 0.0000(4) C11 0.0204(4) 0.0284(5) 0.0255(4) 0.0049(4) 0.0050(3) -0.0030(3) C12 0.0136(3) 0.0165(3) 0.0201(3) 0.0015(3) 0.0011(2) -0.0016(2) C13 0.0193(4) 0.0189(4) 0.0266(4) 0.0062(3) -0.0002(3) -0.0026(3) C14 0.0190(4) 0.0282(5) 0.0284(5) -0.0035(4) 0.0072(3) -0.0001(3) C15 0.0194(4) 0.0218(4) 0.0258(4) 0.0029(3) -0.0037(3) -0.0053(3) C16 0.0145(3) 0.0137(3) 0.0184(3) -0.0010(2) 0.0021(2) 0.0005(2) C17 0.0155(3) 0.0164(3) 0.0185(3) -0.0016(3) 0.0026(3) 0.0002(3) C18 0.0185(4) 0.0259(4) 0.0206(4) 0.0024(3) 0.0025(3) -0.0012(3) C19 0.0231(4) 0.0396(6) 0.0219(4) -0.0003(4) 0.0063(3) -0.0051(4) C20 0.0209(4) 0.0383(6) 0.0321(5) -0.0111(5) 0.0095(4) -0.0016(4) C21 0.0199(4) 0.0230(4) 0.0405(6) -0.0078(4) 0.0056(4) 0.0031(3) C22 0.0186(4) 0.0165(3) 0.0279(4) -0.0010(3) 0.0034(3) 0.0017(3) C23 0.0138(3) 0.0174(3) 0.0215(4) -0.0040(3) 0.0005(3) -0.0007(3) C24 0.0229(4) 0.0260(5) 0.0299(5) -0.0074(4) 0.0071(4) -0.0102(4) C25 0.0213(4) 0.0310(5) 0.0315(5) 0.0011(4) -0.0069(4) 0.0024(4) C26 0.0189(4) 0.0235(4) 0.0344(5) -0.0129(4) 0.0042(3) -0.0030(3) C27 0.0182(4) 0.0206(4) 0.0199(4) -0.0048(3) 0.0002(3) -0.0020(3) C28 0.0253(5) 0.0323(5) 0.0198(4) -0.0042(4) 0.0019(3) -0.0037(4) C29 0.0279(5) 0.0212(4) 0.0303(5) -0.0095(4) 0.0008(4) -0.0004(4) C30 0.0176(4) 0.0289(5) 0.0250(4) -0.0049(4) -0.0005(3) -0.0033(3) C31 0.0146(3) 0.0152(3) 0.0160(3) -0.0001(2) 0.0004(2) 0.0014(2) C32 0.0151(3) 0.0131(3) 0.0157(3) 0.0003(2) 0.0016(2) 0.0008(2) C33 0.0163(3) 0.0200(3) 0.0167(3) 0.0007(3) -0.0001(3) 0.0042(3) C34 0.0235(4) 0.0213(4) 0.0231(4) 0.0031(3) -0.0028(3) 0.0053(3) C35 0.0258(5) 0.0310(5) 0.0281(5) 0.0089(4) -0.0036(4) 0.0077(4) C36 0.0311(6) 0.0481(8) 0.0223(5) 0.0033(5) -0.0063(4) 0.0128(5) C37 0.0404(7) 0.0473(8) 0.0247(5) -0.0103(5) -0.0129(5) 0.0166(6) C38 0.0323(5) 0.0309(5) 0.0238(4) -0.0078(4) -0.0089(4) 0.0121(4) C39 0.0154(3) 0.0159(3) 0.0170(3) 0.0000(2) 0.0012(2) 0.0014(2) C40 0.0254(4) 0.0187(4) 0.0192(4) 0.0034(3) 0.0045(3) 0.0019(3) C41 0.0313(5) 0.0280(5) 0.0210(4) 0.0040(4) 0.0090(4) 0.0010(4) C42 0.0286(5) 0.0309(5) 0.0232(4) -0.0010(4) 0.0101(4) 0.0021(4) C43 0.0264(5) 0.0227(4) 0.0264(5) -0.0025(3) 0.0092(4) 0.0043(3) C44 0.0203(4) 0.0172(3) 0.0220(4) -0.0004(3) 0.0056(3) 0.0025(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 Si1 N2 1.8389(8) . ? Si1 C32 1.9285(9) . ? Si1 N1 1.9943(8) . ? Si1 Cl1 2.1688(3) . ? Si1 Si2 2.3659(4) . ? Si2 N3 1.8284(8) . ? Si2 C31 1.9348(9) . ? Si2 N4 2.0370(9) . ? Si2 Cl2 2.1551(3) . ? N1 C1 1.3163(12) . ? N1 C8 1.4874(12) . ? N2 C1 1.3605(12) . ? N2 C12 1.4987(12) . ? N3 C16 1.3634(12) . ? N3 C23 1.5000(12) . ? N4 C16 1.3134(12) . ? N4 C27 1.4863(12) . ? C1 C2 1.4897(13) . ? C2 C7 1.3927(14) . ? C2 C3 1.3991(15) . ? C3 C4 1.3929(15) . ? C3 H3 0.9500 . ? C4 C5 1.3880(18) . ? C4 H4 0.9500 . ? C5 C6 1.3894(19) . ? C5 H5 0.9500 . ? C6 C7 1.3950(15) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C11 1.5330(15) . ? C8 C9 1.5364(16) . ? C8 C10 1.5375(16) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C14 1.5310(14) . ? C12 C13 1.5347(14) . ? C12 C15 1.5364(14) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.4909(13) . ? C17 C22 1.3929(14) . ? C17 C18 1.3966(14) . ? C18 C19 1.3937(16) . ? C18 H18 0.9500 . ? C19 C20 1.388(2) . ? C19 H19 0.9500 . ? C20 C21 1.391(2) . ? C20 H20 0.9500 . ? C21 C22 1.3943(16) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C25 1.5286(15) . ? C23 C26 1.5318(14) . ? C23 C24 1.5366(15) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C30 1.5356(15) . ? C27 C29 1.5366(16) . ? C27 C28 1.5418(16) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.3694(12) . ? C31 C33 1.4849(13) . ? C32 C39 1.4884(12) . ? C33 C34 1.4007(14) . ? C33 C38 1.4008(15) . ? C34 C35 1.3979(15) . ? C34 H34 0.9500 . ? C35 C36 1.388(2) . ? C35 H35 0.9500 . ? C36 C37 1.395(2) . ? C36 H36 0.9500 . ? C37 C38 1.3910(17) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C44 1.4020(13) . ? C39 C40 1.4046(13) . ? C40 C41 1.3929(15) . ? C40 H40 0.9500 . ? C41 C42 1.3917(18) . ? C41 H41 0.9500 . ? C42 C43 1.3898(17) . ? C42 H42 0.9500 . ? C43 C44 1.3950(14) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Si1 C32 108.30(4) . . ? N2 Si1 N1 68.46(3) . . ? C32 Si1 N1 173.99(4) . . ? N2 Si1 Cl1 117.83(3) . . ? C32 Si1 Cl1 90.40(3) . . ? N1 Si1 Cl1 86.88(3) . . ? N2 Si1 Si2 124.71(3) . . ? C32 Si1 Si2 74.76(3) . . ? N1 Si1 Si2 111.25(3) . . ? Cl1 Si1 Si2 117.322(14) . . ? N3 Si2 C31 109.78(4) . . ? N3 Si2 N4 67.91(3) . . ? C31 Si2 N4 175.62(4) . . ? N3 Si2 Cl2 114.46(3) . . ? C31 Si2 Cl2 91.59(3) . . ? N4 Si2 Cl2 86.18(3) . . ? N3 Si2 Si1 126.47(3) . . ? C31 Si2 Si1 74.54(3) . . ? N4 Si2 Si1 109.83(3) . . ? Cl2 Si2 Si1 118.779(14) . . ? C1 N1 C8 129.29(8) . . ? C1 N1 Si1 89.23(6) . . ? C8 N1 Si1 139.28(7) . . ? C1 N2 C12 129.04(8) . . ? C1 N2 Si1 94.66(6) . . ? C12 N2 Si1 135.16(6) . . ? C16 N3 C23 128.31(8) . . ? C16 N3 Si2 95.76(6) . . ? C23 N3 Si2 134.69(6) . . ? C16 N4 C27 129.13(8) . . ? C16 N4 Si2 88.15(6) . . ? C27 N4 Si2 140.01(6) . . ? N1 C1 N2 107.59(8) . . ? N1 C1 C2 127.06(8) . . ? N2 C1 C2 125.24(8) . . ? C7 C2 C3 119.89(9) . . ? C7 C2 C1 118.68(9) . . ? C3 C2 C1 121.42(9) . . ? C4 C3 C2 120.00(10) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 119.97(11) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.14(10) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C5 C6 C7 120.28(11) . . ? C5 C6 H6 119.9 . . ? C7 C6 H6 119.9 . . ? C2 C7 C6 119.72(10) . . ? C2 C7 H7 120.1 . . ? C6 C7 H7 120.1 . . ? N1 C8 C11 106.52(8) . . ? N1 C8 C9 112.26(9) . . ? C11 C8 C9 108.07(9) . . ? N1 C8 C10 110.84(9) . . ? C11 C8 C10 110.17(9) . . ? C9 C8 C10 108.93(9) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N2 C12 C14 108.94(8) . . ? N2 C12 C13 107.85(7) . . ? C14 C12 C13 110.70(9) . . ? N2 C12 C15 113.93(8) . . ? C14 C12 C15 108.99(8) . . ? C13 C12 C15 106.42(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 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N4 C16 N3 108.00(8) . . ? N4 C16 C17 127.13(8) . . ? N3 C16 C17 124.68(8) . . ? C22 C17 C18 120.09(9) . . ? C22 C17 C16 118.34(9) . . ? C18 C17 C16 121.54(9) . . ? C19 C18 C17 119.81(10) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C20 C19 C18 120.08(11) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C20 C21 120.13(10) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C20 C21 C22 120.15(11) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C17 C22 C21 119.74(10) . . ? C17 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? N3 C23 C25 109.23(8) . . ? N3 C23 C26 108.04(8) . . ? C25 C23 C26 110.53(9) . . ? N3 C23 C24 113.41(8) . . ? C25 C23 C24 109.21(9) . . ? C26 C23 C24 106.37(9) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N4 C27 C30 105.90(8) . . ? N4 C27 C29 111.42(9) . . ? C30 C27 C29 109.80(9) . . ? N4 C27 C28 112.48(8) . . ? C30 C27 C28 108.22(9) . . ? C29 C27 C28 108.93(9) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C33 124.68(8) . . ? C32 C31 Si2 104.20(6) . . ? C33 C31 Si2 131.06(7) . . ? C31 C32 C39 125.80(8) . . ? C31 C32 Si1 104.32(6) . . ? C39 C32 Si1 129.81(6) . . ? C34 C33 C38 117.39(9) . . ? C34 C33 C31 122.31(9) . . ? C38 C33 C31 120.20(9) . . ? C35 C34 C33 121.17(11) . . ? C35 C34 H34 119.4 . . ? C33 C34 H34 119.4 . . ? C36 C35 C34 120.58(11) . . ? C36 C35 H35 119.7 . . ? C34 C35 H35 119.7 . . ? C35 C36 C37 118.93(11) . . ? C35 C36 H36 120.5 . . ? C37 C36 H36 120.5 . . ? C38 C37 C36 120.34(13) . . ? C38 C37 H37 119.8 . . ? C36 C37 H37 119.8 . . ? C37 C38 C33 121.56(12) . . ? C37 C38 H38 119.2 . . ? C33 C38 H38 119.2 . . ? C44 C39 C40 117.41(9) . . ? C44 C39 C32 122.19(8) . . ? C40 C39 C32 120.23(8) . . ? C41 C40 C39 121.41(10) . . ? C41 C40 H40 119.3 . . ? C39 C40 H40 119.3 . . ? C42 C41 C40 120.26(10) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C43 C42 C41 119.20(10) . . ? C43 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? C42 C43 C44 120.48(10) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.8 . . ? C43 C44 C39 121.18(9) . . ? C43 C44 H44 119.4 . . ? C39 C44 H44 119.4 . . ? 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 Si1 Si2 N3 -146.44(5) . . . . ? C32 Si1 Si2 N3 111.60(4) . . . . ? N1 Si1 Si2 N3 -68.55(4) . . . . ? Cl1 Si1 Si2 N3 29.22(4) . . . . ? N2 Si1 Si2 C31 110.13(4) . . . . ? C32 Si1 Si2 C31 8.17(4) . . . . ? N1 Si1 Si2 C31 -171.98(4) . . . . ? Cl1 Si1 Si2 C31 -74.21(3) . . . . ? N2 Si1 Si2 N4 -69.77(4) . . . . ? C32 Si1 Si2 N4 -171.73(4) . . . . ? N1 Si1 Si2 N4 8.12(4) . . . . ? Cl1 Si1 Si2 N4 105.89(3) . . . . ? N2 Si1 Si2 Cl2 26.96(4) . . . . ? C32 Si1 Si2 Cl2 -75.00(3) . . . . ? N1 Si1 Si2 Cl2 104.85(3) . . . . ? Cl1 Si1 Si2 Cl2 -157.381(15) . . . . ? N2 Si1 N1 C1 -1.66(6) . . . . ? Cl1 Si1 N1 C1 119.95(5) . . . . ? Si2 Si1 N1 C1 -121.88(5) . . . . ? N2 Si1 N1 C8 -164.42(11) . . . . ? Cl1 Si1 N1 C8 -42.81(10) . . . . ? Si2 Si1 N1 C8 75.36(10) . . . . ? C32 Si1 N2 C1 -172.99(5) . . . . ? N1 Si1 N2 C1 1.62(5) . . . . ? Cl1 Si1 N2 C1 -72.45(6) . . . . ? Si2 Si1 N2 C1 103.19(5) . . . . ? C32 Si1 N2 C12 19.00(10) . . . . ? N1 Si1 N2 C12 -166.40(10) . . . . ? Cl1 Si1 N2 C12 119.54(8) . . . . ? Si2 Si1 N2 C12 -64.82(10) . . . . ? C31 Si2 N3 C16 -173.33(5) . . . . ? N4 Si2 N3 C16 2.69(5) . . . . ? Cl2 Si2 N3 C16 -72.02(6) . . . . ? Si1 Si2 N3 C16 101.63(5) . . . . ? C31 Si2 N3 C23 19.18(10) . . . . ? N4 Si2 N3 C23 -164.80(10) . . . . ? Cl2 Si2 N3 C23 120.48(8) . . . . ? Si1 Si2 N3 C23 -65.87(10) . . . . ? N3 Si2 N4 C16 -2.78(5) . . . . ? Cl2 Si2 N4 C16 115.57(5) . . . . ? Si1 Si2 N4 C16 -125.16(5) . . . . ? N3 Si2 N4 C27 -163.53(11) . . . . ? Cl2 Si2 N4 C27 -45.17(10) . . . . ? Si1 Si2 N4 C27 74.09(11) . . . . ? C8 N1 C1 N2 167.73(9) . . . . ? Si1 N1 C1 N2 2.20(7) . . . . ? C8 N1 C1 C2 -8.68(16) . . . . ? Si1 N1 C1 C2 -174.21(9) . . . . ? C12 N2 C1 N1 166.74(9) . . . . ? Si1 N2 C1 N1 -2.39(8) . . . . ? C12 N2 C1 C2 -16.77(15) . . . . ? Si1 N2 C1 C2 174.10(8) . . . . ? N1 C1 C2 C7 101.94(12) . . . . ? N2 C1 C2 C7 -73.86(13) . . . . ? N1 C1 C2 C3 -79.15(13) . . . . ? N2 C1 C2 C3 105.05(12) . . . . ? C7 C2 C3 C4 0.28(16) . . . . ? C1 C2 C3 C4 -178.61(10) . . . . ? C2 C3 C4 C5 -0.40(18) . . . . ? C3 C4 C5 C6 0.01(18) . . . . ? C4 C5 C6 C7 0.49(19) . . . . ? C3 C2 C7 C6 0.21(16) . . . . ? C1 C2 C7 C6 179.14(10) . . . . ? C5 C6 C7 C2 -0.60(18) . . . . ? C1 N1 C8 C11 171.91(10) . . . . ? Si1 N1 C8 C11 -30.60(14) . . . . ? C1 N1 C8 C9 53.81(14) . . . . ? Si1 N1 C8 C9 -148.70(9) . . . . ? C1 N1 C8 C10 -68.24(14) . . . . ? Si1 N1 C8 C10 89.24(12) . . . . ? C1 N2 C12 C14 105.91(11) . . . . ? Si1 N2 C12 C14 -89.55(10) . . . . ? C1 N2 C12 C13 -133.89(10) . . . . ? Si1 N2 C12 C13 30.65(12) . . . . ? C1 N2 C12 C15 -16.00(13) . . . . ? Si1 N2 C12 C15 148.54(8) . . . . ? C27 N4 C16 N3 167.78(9) . . . . ? Si2 N4 C16 N3 3.64(7) . . . . ? C27 N4 C16 C17 -7.47(16) . . . . ? Si2 N4 C16 C17 -171.62(9) . . . . ? C23 N3 C16 N4 164.62(9) . . . . ? Si2 N3 C16 N4 -4.07(8) . . . . ? C23 N3 C16 C17 -19.99(15) . . . . ? Si2 N3 C16 C17 171.33(8) . . . . ? N4 C16 C17 C22 104.28(12) . . . . ? N3 C16 C17 C22 -70.23(12) . . . . ? N4 C16 C17 C18 -77.71(13) . . . . ? N3 C16 C17 C18 107.78(11) . . . . ? C22 C17 C18 C19 0.43(16) . . . . ? C16 C17 C18 C19 -177.55(10) . . . . ? C17 C18 C19 C20 -0.11(18) . . . . ? C18 C19 C20 C21 -0.37(19) . . . . ? C19 C20 C21 C22 0.52(19) . . . . ? C18 C17 C22 C21 -0.27(16) . . . . ? C16 C17 C22 C21 177.77(10) . . . . ? C20 C21 C22 C17 -0.20(17) . . . . ? C16 N3 C23 C25 104.93(11) . . . . ? Si2 N3 C23 C25 -91.00(11) . . . . ? C16 N3 C23 C26 -134.78(10) . . . . ? Si2 N3 C23 C26 29.29(13) . . . . ? C16 N3 C23 C24 -17.13(14) . . . . ? Si2 N3 C23 C24 146.94(8) . . . . ? C16 N4 C27 C30 175.88(10) . . . . ? Si2 N4 C27 C30 -29.26(14) . . . . ? C16 N4 C27 C29 -64.77(13) . . . . ? Si2 N4 C27 C29 90.09(12) . . . . ? C16 N4 C27 C28 57.87(14) . . . . ? Si2 N4 C27 C28 -147.27(9) . . . . ? N3 Si2 C31 C32 -135.26(6) . . . . ? Cl2 Si2 C31 C32 107.99(6) . . . . ? Si1 Si2 C31 C32 -11.48(5) . . . . ? N3 Si2 C31 C33 47.45(10) . . . . ? Cl2 Si2 C31 C33 -69.31(9) . . . . ? Si1 Si2 C31 C33 171.22(9) . . . . ? C33 C31 C32 C39 9.00(15) . . . . ? Si2 C31 C32 C39 -168.52(7) . . . . ? C33 C31 C32 Si1 -168.42(8) . . . . ? Si2 C31 C32 Si1 14.06(7) . . . . ? N2 Si1 C32 C31 -133.62(6) . . . . ? Cl1 Si1 C32 C31 106.77(6) . . . . ? Si2 Si1 C32 C31 -11.52(5) . . . . ? N2 Si1 C32 C39 49.10(9) . . . . ? Cl1 Si1 C32 C39 -70.51(8) . . . . ? Si2 Si1 C32 C39 171.21(9) . . . . ? C32 C31 C33 C34 -137.41(11) . . . . ? Si2 C31 C33 C34 39.40(14) . . . . ? C32 C31 C33 C38 46.34(15) . . . . ? Si2 C31 C33 C38 -136.85(10) . . . . ? C38 C33 C34 C35 -1.94(17) . . . . ? C31 C33 C34 C35 -178.29(11) . . . . ? C33 C34 C35 C36 1.7(2) . . . . ? C34 C35 C36 C37 0.1(2) . . . . ? C35 C36 C37 C38 -1.5(3) . . . . ? C36 C37 C38 C33 1.3(3) . . . . ? C34 C33 C38 C37 0.5(2) . . . . ? C31 C33 C38 C37 176.89(13) . . . . ? C31 C32 C39 C44 -133.97(10) . . . . ? Si1 C32 C39 C44 42.77(13) . . . . ? C31 C32 C39 C40 50.77(14) . . . . ? Si1 C32 C39 C40 -132.49(9) . . . . ? C44 C39 C40 C41 0.05(16) . . . . ? C32 C39 C40 C41 175.53(10) . . . . ? C39 C40 C41 C42 1.63(19) . . . . ? C40 C41 C42 C43 -1.3(2) . . . . ? C41 C42 C43 C44 -0.75(19) . . . . ? C42 C43 C44 C39 2.48(18) . . . . ? C40 C39 C44 C43 -2.09(15) . . . . ? C32 C39 C44 C43 -177.47(10) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 39.39 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.755 _refine_diff_density_min -0.351 _refine_diff_density_rms 0.073