#------------------------------------------------------------------------------ #$Date: 2020-08-15 04:54:03 +0300 (Sat, 15 Aug 2020) $ #$Revision: 255334 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705165.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7705165 loop_ _publ_author_name 'He, Zhiyuan' 'Xue, Xiaolian' 'Liu, Yilan' 'Yu, Na' 'Krogman, Jeremy P.' _publ_section_title ; Aminolysis of Bis[bis(trimethylsilyl)amido]-Manganese, -Iron, and -Cobalt for the Synthesis of Mono- and Bis-Silylene Complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT00570C _journal_year 2020 _chemical_formula_moiety 'C36 H48 Cl4 N4 Si2, C7 H8' _chemical_formula_sum 'C43 H56 Cl4 N4 Si2' _chemical_formula_weight 826.89 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-07-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2020-07-26 deposited with the CCDC. 2020-08-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.199(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9514(9) _cell_length_b 19.3184(16) _cell_length_c 19.1714(17) _cell_measurement_reflns_used 9383 _cell_measurement_temperature 150.02 _cell_measurement_theta_max 25.529 _cell_measurement_theta_min 2.361 _cell_volume 4425.4(6) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.02 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1131 _diffrn_reflns_av_unetI/netI 0.0509 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 146405 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.442 _diffrn_reflns_theta_min 2.252 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.356 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6934 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.241 _exptl_crystal_description block _exptl_crystal_F_000 1752 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.969 _refine_diff_density_min -0.694 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 569 _refine_ls_number_reflns 9066 _refine_ls_number_restraints 459 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.1360 _refine_ls_R_factor_gt 0.0989 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+11.3538P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1858 _refine_ls_wR_factor_ref 0.2012 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6557 _reflns_number_total 9066 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt00570c2.cif _cod_data_source_block 10 _cod_database_code 7705165 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.949 _shelx_estimated_absorpt_t_min 0.932 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Si2-Cl3 \\sim Si2-Cl4 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Others 1*[Sof(Si2)+Sof(Cl4)+Sof(Cl3)]+1*[Sof(Si2A)+Sof(Cl4A)+Sof(Cl3A)]+1*[Sof(Si2B)+ Sof(Cl4B)+Sof(Cl3B)]=1 with esd of 0.0001 1*[Sof(Cl1)]+1*[Sof(Cl1A)]+1*[Sof(Cl1B)]=1 with esd of 0.0001 Sof(Si2)=Sof(Cl4)=Sof(Cl3)=FVAR(1) Sof(Si2A)=Sof(Cl4A)=Sof(Cl3A)=FVAR(5) Sof(Si2B)=Sof(Cl4B)=Sof(Cl3B)=FVAR(6) 5.a Aromatic/amide H refined with riding coordinates: C21(H21), C20(H20), C17(H17), C18(H18), C11(H11), C14(H14), C13(H13), C12(H12), C26(H26), C23(H23), C24(H24), C25(H25), C017(H017), C018(H018), C01B(H01B), C01C(H01C), C01E(H01E) 5.b Idealised Me refined as rotating group: C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C2(H2A,H2B,H2C), C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C01I(H01A,H01D,H01F) ; _shelx_res_file ; TITL mo_dincnhsicl3_0m_a.res in P2(1)/n mo_dincnhsicl3_0m.res created by SHELXL-2018/3 at 16:13:54 on 14-Jul-2020 REM Old TITL mo_dincnhsicl3_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.318, Rweak 0.096, Alpha 0.075 REM 1.214 for 287 systematic absences, Orientation as input REM Formula found by SHELXT: C43 N7 Si Cl3 CELL 0.71073 11.9514 19.3184 19.1714 90 91.199 90 ZERR 4 0.0009 0.0016 0.0017 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N Si UNIT 172 224 16 16 8 SIMU 0.01 0.02 2 SADI Si2 Cl3 Si2 Cl4 SUMP 1 0.0001 1 2 1 6 1 7 SUMP 1 0.0001 1 3 1 4 1 5 L.S. 20 0 0 PLAN 14 SIZE 0.15 0.2 0.15 TEMP -123.13 CONF list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.051200 11.353801 FVAR 0.35342 0.29852 0.79688 0.12448 0.07865 0.36745 0.33401 CL2 3 0.447901 0.366366 0.654805 11.00000 0.04497 0.04437 = 0.06836 -0.00814 -0.00821 -0.00397 N2 4 0.675055 0.413296 0.623119 11.00000 0.03353 0.03526 = 0.03361 -0.00027 0.00141 0.01135 SI1 5 0.609535 0.349733 0.691247 11.00000 0.04645 0.02938 = 0.05562 0.00149 -0.01061 -0.00088 N1 4 0.315617 0.763832 0.874949 11.00000 0.04085 0.03141 = 0.03661 -0.00937 0.00025 -0.00249 PART 1 CL1 3 0.691828 0.263184 0.655897 31.00000 0.07667 0.03129 = 0.05544 -0.00242 0.00298 0.02571 PART 2 CL1A 3 0.551235 0.299548 0.769323 41.00000 0.11149 0.03993 = 0.07881 0.00623 0.00249 -0.03635 PART 3 CL1B 3 0.602146 0.269861 0.749257 51.00000 0.07434 0.02461 = 0.06101 0.02157 -0.03897 -0.03238 PART 0 N4 4 0.680407 0.419180 0.734395 11.00000 0.03105 0.02919 = 0.03344 0.00854 -0.00344 -0.00489 PART 1 SI2 5 0.396971 0.821782 0.828758 21.00000 0.03095 0.02583 = 0.04167 -0.01154 0.01275 -0.01351 CL4 3 0.335929 0.907690 0.870531 21.00000 0.06607 0.02798 = 0.06608 -0.02823 0.00960 -0.00979 CL3 3 0.557250 0.808468 0.832293 21.00000 0.03089 0.04169 = 0.05785 -0.01740 0.00315 -0.00392 PART 2 SI2A 5 0.399335 0.833112 0.814200 61.00000 0.03745 0.04053 = 0.04769 -0.02171 0.01752 -0.01488 CL4A 3 0.342738 0.917045 0.879516 61.00000 0.03253 0.02448 = 0.05024 -0.02327 -0.00184 -0.00792 CL3A 3 0.498265 0.877396 0.751229 61.00000 0.06320 0.03830 = 0.05978 -0.00154 0.02072 -0.02547 PART 3 SI2B 5 0.344101 0.848405 0.824344 71.00000 0.03181 0.01534 = 0.04682 -0.00347 0.01457 -0.00052 CL4B 3 0.374782 0.919535 0.910637 71.00000 0.05463 0.04413 = 0.06975 -0.03283 0.02287 -0.01379 CL3B 3 0.506347 0.849842 0.788902 71.00000 0.04178 0.05953 = 0.08034 -0.03773 0.03624 -0.02722 PART 0 C21 1 0.401748 0.557035 0.705243 11.00000 0.02411 0.01897 = 0.02928 -0.00040 -0.00536 -0.00313 AFIX 43 H21 2 0.342307 0.531101 0.684467 11.00000 -1.20000 AFIX 0 C16 1 0.379364 0.600248 0.761595 11.00000 0.02699 0.01512 = 0.03011 0.00244 -0.00290 0.00183 C10 1 0.214779 0.667017 0.812155 11.00000 0.02825 0.02037 = 0.02316 0.00204 -0.00343 0.00103 C5 1 0.277530 0.733668 0.816765 11.00000 0.02307 0.02316 = 0.03537 -0.00573 0.00103 0.00543 C19 1 0.597375 0.588375 0.707926 11.00000 0.02535 0.02069 = 0.03250 0.00711 -0.00402 0.00117 C28 1 0.710350 0.452435 0.674760 11.00000 0.01893 0.03354 = 0.03079 0.00518 0.00201 0.01129 C20 1 0.508308 0.550916 0.678759 11.00000 0.02789 0.02110 = 0.02948 -0.00128 -0.00377 -0.00153 AFIX 43 H20 2 0.520779 0.520948 0.640409 11.00000 -1.20000 AFIX 0 C17 1 0.469443 0.637213 0.791012 11.00000 0.02931 0.02164 = 0.03362 -0.00541 -0.00597 0.00235 AFIX 43 H17 2 0.457526 0.666345 0.830081 11.00000 -1.20000 AFIX 0 C15 1 0.263022 0.605182 0.787762 11.00000 0.02658 0.02319 = 0.02512 0.00120 -0.00508 0.00020 C27 1 0.768850 0.520504 0.670110 11.00000 0.02103 0.03832 = 0.02708 0.01391 0.00054 0.00097 C18 1 0.575327 0.631920 0.764037 11.00000 0.02923 0.02354 = 0.03823 -0.00244 -0.01118 -0.00332 AFIX 43 H18 2 0.634527 0.658547 0.784153 11.00000 -1.20000 AFIX 0 C11 1 0.103029 0.668356 0.832001 11.00000 0.03220 0.03051 = 0.03039 0.00122 0.00225 0.00458 AFIX 43 H11 2 0.071374 0.710320 0.848265 11.00000 -1.20000 AFIX 0 C14 1 0.195521 0.546159 0.786250 11.00000 0.03484 0.01915 = 0.03802 -0.00051 -0.00312 -0.00198 AFIX 43 H14 2 0.226433 0.503458 0.771394 11.00000 -1.20000 AFIX 0 C22 1 0.714869 0.583547 0.682456 11.00000 0.02377 0.03201 = 0.02736 0.00901 -0.00493 -0.00437 C13 1 0.085030 0.548263 0.805788 11.00000 0.03351 0.03133 = 0.04242 0.00473 0.00043 -0.01009 AFIX 43 H13 2 0.041033 0.507329 0.803752 11.00000 -1.20000 AFIX 0 C12 1 0.038057 0.609286 0.828225 11.00000 0.02834 0.04211 = 0.03640 0.00586 0.00162 -0.00387 AFIX 43 H12 2 -0.038296 0.610705 0.840972 11.00000 -1.20000 AFIX 0 C26 1 0.882076 0.520059 0.652472 11.00000 0.02675 0.05821 = 0.03914 0.01888 0.00406 0.00323 AFIX 43 H26 2 0.919064 0.477263 0.644929 11.00000 -1.20000 AFIX 0 C23 1 0.776356 0.644887 0.675500 11.00000 0.03526 0.04106 = 0.04211 0.01536 -0.00713 -0.00786 AFIX 43 H23 2 0.740835 0.688073 0.683495 11.00000 -1.20000 AFIX 0 C6 1 0.275512 0.774145 0.688067 11.00000 0.04402 0.02912 = 0.03756 0.00635 0.00243 -0.00327 C33 1 0.700551 0.432567 0.810347 11.00000 0.03802 0.04296 = 0.03067 0.01360 -0.00960 -0.00821 C35 1 0.587577 0.446064 0.843957 11.00000 0.04311 0.06109 = 0.03356 0.00657 0.00526 -0.01069 AFIX 137 H35A 2 0.598525 0.451434 0.894471 11.00000 -1.50000 H35B 2 0.537317 0.406942 0.834488 11.00000 -1.50000 H35C 2 0.554554 0.488457 0.824433 11.00000 -1.50000 AFIX 0 C36 1 0.777735 0.494135 0.824962 11.00000 0.03612 0.05561 = 0.03844 0.00861 -0.01005 -0.01278 AFIX 137 H36A 2 0.793606 0.497345 0.875216 11.00000 -1.50000 H36B 2 0.741178 0.536797 0.808806 11.00000 -1.50000 H36C 2 0.847939 0.487762 0.800241 11.00000 -1.50000 AFIX 0 C24 1 0.887110 0.643783 0.657327 11.00000 0.03777 0.05926 = 0.05223 0.02642 -0.00274 -0.01758 AFIX 43 H24 2 0.927042 0.685984 0.652583 11.00000 -1.20000 AFIX 0 C1 1 0.316002 0.740768 0.949008 11.00000 0.05068 0.04976 = 0.03136 -0.01241 -0.00546 0.01245 C25 1 0.940313 0.581528 0.645977 11.00000 0.02419 0.07828 = 0.04918 0.02570 0.00435 -0.00977 AFIX 43 H25 2 1.016908 0.580879 0.633706 11.00000 -1.20000 AFIX 0 C011 1 0.640236 0.086331 0.485692 11.00000 0.04999 0.06623 = 0.03845 0.01727 -0.00354 -0.02133 C29 1 0.689120 0.420127 0.545976 11.00000 0.05689 0.05620 = 0.03323 -0.00616 0.00950 0.01849 C8 1 0.378013 0.754563 0.646749 11.00000 0.06823 0.04691 = 0.03084 -0.00262 0.00679 0.01323 AFIX 137 H8A 2 0.359750 0.756824 0.596728 11.00000 -1.50000 H8B 2 0.401265 0.707398 0.659061 11.00000 -1.50000 H8C 2 0.439089 0.786847 0.657827 11.00000 -1.50000 AFIX 0 C7 1 0.236605 0.847338 0.669248 11.00000 0.06372 0.04400 = 0.05877 0.01788 0.01420 0.01497 AFIX 137 H7A 2 0.214469 0.849004 0.619767 11.00000 -1.50000 H7B 2 0.297870 0.880087 0.678171 11.00000 -1.50000 H7C 2 0.172543 0.859826 0.697746 11.00000 -1.50000 AFIX 0 C4 1 0.308367 0.661940 0.957897 11.00000 0.07986 0.05368 = 0.03406 0.00003 -0.00324 0.00917 AFIX 137 H4A 2 0.323212 0.649819 1.006858 11.00000 -1.50000 H4B 2 0.363817 0.639458 0.928530 11.00000 -1.50000 H4C 2 0.233199 0.646224 0.943978 11.00000 -1.50000 AFIX 0 C30 1 0.675267 0.493989 0.519988 11.00000 0.06325 0.06710 = 0.02989 0.00807 0.00679 0.00859 AFIX 137 H30A 2 0.676462 0.494493 0.468894 11.00000 -1.50000 H30B 2 0.736670 0.522554 0.538675 11.00000 -1.50000 H30C 2 0.603731 0.512565 0.535633 11.00000 -1.50000 AFIX 0 C017 1 0.708141 0.032794 0.464091 11.00000 0.06580 0.05276 = 0.04138 0.01273 -0.00365 -0.02049 AFIX 43 H017 2 0.676059 -0.004842 0.438825 11.00000 -1.20000 AFIX 0 C018 1 0.802909 0.138607 0.539383 11.00000 0.06018 0.05700 = 0.06210 0.00173 -0.01409 -0.02094 AFIX 43 H018 2 0.835545 0.174990 0.566221 11.00000 -1.20000 AFIX 0 C2 1 0.217088 0.774520 0.985085 11.00000 0.06883 0.07540 = 0.04053 -0.00135 0.00961 0.02523 AFIX 137 H2A 2 0.221271 0.764317 1.035145 11.00000 -1.50000 H2B 2 0.146936 0.756155 0.965226 11.00000 -1.50000 H2C 2 0.219625 0.824733 0.978020 11.00000 -1.50000 AFIX 0 C32 1 0.598427 0.375418 0.510866 11.00000 0.10091 0.06161 = 0.03212 -0.01493 -0.00528 0.00886 AFIX 137 H32A 2 0.608784 0.375305 0.460293 11.00000 -1.50000 H32B 2 0.524530 0.394371 0.521173 11.00000 -1.50000 H32C 2 0.603906 0.327955 0.528656 11.00000 -1.50000 AFIX 0 C01B 1 0.688969 0.139479 0.524724 11.00000 0.06218 0.05663 = 0.04872 0.00885 0.00077 -0.00975 AFIX 43 H01B 2 0.644125 0.176339 0.541308 11.00000 -1.20000 AFIX 0 C01C 1 0.869024 0.086391 0.515932 11.00000 0.05054 0.05868 = 0.07905 0.01485 -0.01970 -0.00673 AFIX 43 H01C 2 0.947337 0.087079 0.525476 11.00000 -1.20000 AFIX 0 C9 1 0.180761 0.723880 0.670046 11.00000 0.07939 0.06584 = 0.04945 0.02331 -0.02593 -0.02873 AFIX 137 H9A 2 0.159626 0.728715 0.620620 11.00000 -1.50000 H9B 2 0.116012 0.734277 0.698777 11.00000 -1.50000 H9C 2 0.205791 0.676367 0.679167 11.00000 -1.50000 AFIX 0 C01E 1 0.822366 0.033161 0.478723 11.00000 0.06281 0.05182 = 0.06439 0.01419 -0.00711 -0.00500 AFIX 43 H01E 2 0.868016 -0.003629 0.462837 11.00000 -1.20000 AFIX 0 C3 1 0.426628 0.765509 0.983104 11.00000 0.06686 0.07808 = 0.05520 -0.01314 -0.02631 0.00567 AFIX 137 H3A 2 0.430736 0.749821 1.031702 11.00000 -1.50000 H3B 2 0.429915 0.816177 0.981722 11.00000 -1.50000 H3C 2 0.489692 0.746285 0.957603 11.00000 -1.50000 AFIX 0 N3 4 0.306765 0.774238 0.764011 11.00000 0.03447 0.01939 = 0.03737 -0.00373 0.00948 -0.00685 C34 1 0.755057 0.367655 0.841821 11.00000 0.07056 0.05563 = 0.05182 0.02421 -0.01626 0.00365 AFIX 137 H34A 2 0.767957 0.374493 0.891999 11.00000 -1.50000 H34B 2 0.826646 0.359083 0.819355 11.00000 -1.50000 H34C 2 0.705453 0.327844 0.834255 11.00000 -1.50000 AFIX 0 C31 1 0.805273 0.391702 0.527793 11.00000 0.07784 0.11684 = 0.05303 -0.00404 0.02711 0.04350 AFIX 137 H31A 2 0.812289 0.389999 0.476983 11.00000 -1.50000 H31B 2 0.814091 0.344993 0.547079 11.00000 -1.50000 H31C 2 0.863374 0.422021 0.547743 11.00000 -1.50000 AFIX 0 C01I 1 0.516583 0.088871 0.466481 11.00000 0.05403 0.10755 = 0.07025 0.01793 -0.00142 -0.02518 AFIX 137 H01A 2 0.476678 0.114888 0.502114 11.00000 -1.50000 H01D 2 0.486847 0.041650 0.463756 11.00000 -1.50000 H01F 2 0.506308 0.111715 0.421157 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_dincnhsicl3_0m_a.res in P2(1)/n REM wR2 = 0.2012, GooF = S = 1.141, Restrained GooF = 1.134 for all data REM R1 = 0.0989 for 6557 Fo > 4sig(Fo) and 0.1360 for all 9066 data REM 569 parameters refined using 459 restraints END WGHT 0.0514 11.3471 REM Highest difference peak 0.969, deepest hole -0.694, 1-sigma level 0.066 Q1 1 0.6589 0.3412 0.6562 11.00000 0.05 0.97 Q2 1 0.4301 0.9020 0.7386 11.00000 0.05 0.64 Q3 1 0.4801 0.3195 0.7660 11.00000 0.05 0.51 Q4 1 0.5011 0.7937 0.8653 11.00000 0.05 0.41 Q5 1 0.5197 0.3477 0.6795 11.00000 0.05 0.38 Q6 1 0.6696 0.2474 0.6199 11.00000 0.05 0.37 Q7 1 0.6633 0.2762 0.6228 11.00000 0.05 0.37 Q8 1 0.7373 0.2779 0.6241 11.00000 0.05 0.35 Q9 1 0.2443 0.6385 0.7967 11.00000 0.05 0.33 Q10 1 0.5938 0.3139 0.7474 11.00000 0.05 0.31 Q11 1 0.1465 0.6742 0.8016 11.00000 0.05 0.31 Q12 1 0.6454 0.5848 0.6888 11.00000 0.05 0.30 Q13 1 0.6611 0.3795 0.7223 11.00000 0.05 0.30 Q14 1 0.5365 0.3350 0.7430 11.00000 0.05 0.28 ; _shelx_res_checksum 90910 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl2 Cl 0.44790(10) 0.36637(6) 0.65480(7) 0.0527(3) Uani 1 1 d . . . . . N2 N 0.6751(3) 0.41330(17) 0.62312(17) 0.0341(8) Uani 1 1 d . U . . . Si1 Si 0.60953(11) 0.34973(6) 0.69125(7) 0.0440(3) Uani 1 1 d . U . . . N1 N 0.3156(3) 0.76383(17) 0.87495(18) 0.0363(8) Uani 1 1 d . U . . . Cl1 Cl 0.69183(14) 0.26318(7) 0.65590(8) 0.0544(5) Uani 0.797(2) 1 d . . P A 1 Cl1A Cl 0.5512(15) 0.2995(7) 0.7693(8) 0.077(4) Uani 0.124(3) 1 d . U P A 2 Cl1B Cl 0.6021(17) 0.2699(9) 0.7493(10) 0.054(5) Uani 0.079(3) 1 d . U P A 3 N4 N 0.6804(3) 0.41918(17) 0.73439(17) 0.0313(7) Uani 1 1 d . U . . . Si2 Si 0.3970(13) 0.8218(7) 0.8288(7) 0.0326(19) Uani 0.299(3) 1 d D U P B 1 Cl4 Cl 0.3359(19) 0.9077(12) 0.8705(14) 0.053(4) Uani 0.299(3) 1 d D U P B 1 Cl3 Cl 0.5573(3) 0.8085(2) 0.8323(2) 0.0434(11) Uani 0.299(3) 1 d D U P B 1 Si2A Si 0.3993(12) 0.8331(6) 0.8142(6) 0.042(2) Uani 0.367(3) 1 d . U P B 2 Cl4A Cl 0.3427(11) 0.9170(8) 0.8795(9) 0.0358(18) Uani 0.367(3) 1 d . U P B 2 Cl3A Cl 0.4983(3) 0.8774(2) 0.7512(2) 0.0535(11) Uani 0.367(3) 1 d . U P B 2 Si2B Si 0.3441(4) 0.8484(2) 0.8243(2) 0.0311(9) Uani 0.334(3) 1 d . U P B 3 Cl4B Cl 0.3748(5) 0.9195(3) 0.9106(3) 0.0559(15) Uani 0.334(3) 1 d . U P B 3 Cl3B Cl 0.5063(3) 0.8498(3) 0.7889(3) 0.0601(15) Uani 0.334(3) 1 d . U P B 3 C21 C 0.4017(3) 0.55704(18) 0.70524(19) 0.0242(8) Uani 1 1 d . U . . . H21 H 0.342307 0.531101 0.684467 0.029 Uiso 1 1 calc R U . . . C16 C 0.3794(3) 0.60025(17) 0.76159(19) 0.0241(8) Uani 1 1 d . U . . . C10 C 0.2148(3) 0.66702(18) 0.81216(18) 0.0240(8) Uani 1 1 d . U . . . C5 C 0.2775(3) 0.73367(19) 0.8168(2) 0.0272(8) Uani 1 1 d . U . . . C19 C 0.5974(3) 0.58838(18) 0.7079(2) 0.0262(8) Uani 1 1 d . U . . . C28 C 0.7103(3) 0.4524(2) 0.6748(2) 0.0277(8) Uani 1 1 d . U . . . C20 C 0.5083(3) 0.55092(18) 0.6788(2) 0.0262(8) Uani 1 1 d . U . . . H20 H 0.520779 0.520948 0.640409 0.031 Uiso 1 1 calc R U . . . C17 C 0.4694(3) 0.63721(18) 0.7910(2) 0.0283(8) Uani 1 1 d . U . . . H17 H 0.457526 0.666345 0.830081 0.034 Uiso 1 1 calc R U . . . C15 C 0.2630(3) 0.60518(18) 0.78776(19) 0.0250(8) Uani 1 1 d . U . . . C27 C 0.7688(3) 0.5205(2) 0.67011(19) 0.0288(8) Uani 1 1 d . U . . . C18 C 0.5753(3) 0.63192(19) 0.7640(2) 0.0305(9) Uani 1 1 d . U . . . H18 H 0.634527 0.658547 0.784153 0.037 Uiso 1 1 calc R U . . . C11 C 0.1030(3) 0.6684(2) 0.8320(2) 0.0310(9) Uani 1 1 d . U . . . H11 H 0.071374 0.710320 0.848265 0.037 Uiso 1 1 calc R U . . . C14 C 0.1955(3) 0.54616(19) 0.7863(2) 0.0307(9) Uani 1 1 d . U . . . H14 H 0.226433 0.503458 0.771394 0.037 Uiso 1 1 calc R U . . . C22 C 0.7149(3) 0.5835(2) 0.68246(19) 0.0278(8) Uani 1 1 d . U . . . C13 C 0.0850(3) 0.5483(2) 0.8058(2) 0.0358(9) Uani 1 1 d . U . . . H13 H 0.041033 0.507329 0.803752 0.043 Uiso 1 1 calc R U . . . C12 C 0.0381(3) 0.6093(2) 0.8282(2) 0.0356(9) Uani 1 1 d . U . . . H12 H -0.038296 0.610705 0.840972 0.043 Uiso 1 1 calc R U . . . C26 C 0.8821(3) 0.5201(3) 0.6525(2) 0.0413(10) Uani 1 1 d . U . . . H26 H 0.919064 0.477263 0.644929 0.050 Uiso 1 1 calc R U . . . C23 C 0.7764(3) 0.6449(2) 0.6755(2) 0.0396(10) Uani 1 1 d . U . . . H23 H 0.740835 0.688073 0.683495 0.048 Uiso 1 1 calc R U . . . C6 C 0.2755(4) 0.7741(2) 0.6881(2) 0.0369(9) Uani 1 1 d . U . . . C33 C 0.7006(3) 0.4326(2) 0.8103(2) 0.0374(10) Uani 1 1 d . U . . . C35 C 0.5876(4) 0.4461(3) 0.8440(2) 0.0459(11) Uani 1 1 d . U . . . H35A H 0.598525 0.451434 0.894471 0.069 Uiso 1 1 calc R U . . . H35B H 0.537317 0.406942 0.834488 0.069 Uiso 1 1 calc R U . . . H35C H 0.554554 0.488457 0.824433 0.069 Uiso 1 1 calc R U . . . C36 C 0.7777(4) 0.4941(2) 0.8250(2) 0.0435(11) Uani 1 1 d . U . . . H36A H 0.793606 0.497345 0.875216 0.065 Uiso 1 1 calc R U . . . H36B H 0.741178 0.536797 0.808806 0.065 Uiso 1 1 calc R U . . . H36C H 0.847939 0.487762 0.800241 0.065 Uiso 1 1 calc R U . . . C24 C 0.8871(4) 0.6438(3) 0.6573(2) 0.0498(12) Uani 1 1 d . U . . . H24 H 0.927042 0.685984 0.652583 0.060 Uiso 1 1 calc R U . . . C1 C 0.3160(4) 0.7408(2) 0.9490(2) 0.0440(11) Uani 1 1 d . U . . . C25 C 0.9403(4) 0.5815(3) 0.6460(2) 0.0505(12) Uani 1 1 d . U . . . H25 H 1.016908 0.580879 0.633706 0.061 Uiso 1 1 calc R U . . . C011 C 0.6402(4) 0.0863(3) 0.4857(2) 0.0516(12) Uani 1 1 d . U . . . C29 C 0.6891(4) 0.4201(3) 0.5460(2) 0.0487(11) Uani 1 1 d . U . . . C8 C 0.3780(4) 0.7546(2) 0.6467(2) 0.0486(12) Uani 1 1 d . U . . . H8A H 0.359750 0.756824 0.596728 0.073 Uiso 1 1 calc R U . . . H8B H 0.401265 0.707398 0.659061 0.073 Uiso 1 1 calc R U . . . H8C H 0.439089 0.786847 0.657827 0.073 Uiso 1 1 calc R U . . . C7 C 0.2366(4) 0.8473(2) 0.6692(3) 0.0553(13) Uani 1 1 d . U . . . H7A H 0.214469 0.849004 0.619767 0.083 Uiso 1 1 calc R U . . . H7B H 0.297870 0.880087 0.678171 0.083 Uiso 1 1 calc R U . . . H7C H 0.172543 0.859826 0.697746 0.083 Uiso 1 1 calc R U . . . C4 C 0.3084(5) 0.6619(3) 0.9579(2) 0.0559(13) Uani 1 1 d . U . . . H4A H 0.323212 0.649819 1.006858 0.084 Uiso 1 1 calc R U . . . H4B H 0.363817 0.639458 0.928530 0.084 Uiso 1 1 calc R U . . . H4C H 0.233199 0.646224 0.943978 0.084 Uiso 1 1 calc R U . . . C30 C 0.6753(4) 0.4940(3) 0.5200(2) 0.0533(13) Uani 1 1 d . U . . . H30A H 0.676462 0.494493 0.468894 0.080 Uiso 1 1 calc R U . . . H30B H 0.736670 0.522554 0.538675 0.080 Uiso 1 1 calc R U . . . H30C H 0.603731 0.512565 0.535633 0.080 Uiso 1 1 calc R U . . . C017 C 0.7081(4) 0.0328(3) 0.4641(3) 0.0534(12) Uani 1 1 d . U . . . H017 H 0.676059 -0.004842 0.438825 0.064 Uiso 1 1 calc R U . . . C018 C 0.8029(5) 0.1386(3) 0.5394(3) 0.0600(13) Uani 1 1 d . U . . . H018 H 0.835545 0.174990 0.566221 0.072 Uiso 1 1 calc R U . . . C2 C 0.2171(5) 0.7745(3) 0.9851(3) 0.0615(15) Uani 1 1 d . U . . . H2A H 0.221271 0.764317 1.035145 0.092 Uiso 1 1 calc R U . . . H2B H 0.146936 0.756155 0.965226 0.092 Uiso 1 1 calc R U . . . H2C H 0.219625 0.824733 0.978020 0.092 Uiso 1 1 calc R U . . . C32 C 0.5984(5) 0.3754(3) 0.5109(3) 0.0650(15) Uani 1 1 d . U . . . H32A H 0.608784 0.375305 0.460293 0.097 Uiso 1 1 calc R U . . . H32B H 0.524530 0.394371 0.521173 0.097 Uiso 1 1 calc R U . . . H32C H 0.603906 0.327955 0.528656 0.097 Uiso 1 1 calc R U . . . C01B C 0.6890(5) 0.1395(3) 0.5247(3) 0.0559(12) Uani 1 1 d . U . . . H01B H 0.644125 0.176339 0.541308 0.067 Uiso 1 1 calc R U . . . C01C C 0.8690(5) 0.0864(3) 0.5159(3) 0.0630(14) Uani 1 1 d . U . . . H01C H 0.947337 0.087079 0.525476 0.076 Uiso 1 1 calc R U . . . C9 C 0.1808(5) 0.7239(3) 0.6700(3) 0.0653(16) Uani 1 1 d . U . . . H9A H 0.159626 0.728715 0.620620 0.098 Uiso 1 1 calc R U . . . H9B H 0.116012 0.734277 0.698777 0.098 Uiso 1 1 calc R U . . . H9C H 0.205791 0.676367 0.679167 0.098 Uiso 1 1 calc R U . . . C01E C 0.8224(5) 0.0332(3) 0.4787(3) 0.0598(13) Uani 1 1 d . U . . . H01E H 0.868016 -0.003629 0.462837 0.072 Uiso 1 1 calc R U . . . C3 C 0.4266(5) 0.7655(3) 0.9831(3) 0.0671(16) Uani 1 1 d . U . . . H3A H 0.430736 0.749821 1.031702 0.101 Uiso 1 1 calc R U . . . H3B H 0.429915 0.816177 0.981722 0.101 Uiso 1 1 calc R U . . . H3C H 0.489692 0.746285 0.957603 0.101 Uiso 1 1 calc R U . . . N3 N 0.3068(3) 0.77424(15) 0.76401(17) 0.0303(7) Uani 1 1 d . U . . . C34 C 0.7551(5) 0.3677(3) 0.8418(3) 0.0596(14) Uani 1 1 d . U . . . H34A H 0.767957 0.374493 0.891999 0.089 Uiso 1 1 calc R U . . . H34B H 0.826646 0.359083 0.819355 0.089 Uiso 1 1 calc R U . . . H34C H 0.705453 0.327844 0.834255 0.089 Uiso 1 1 calc R U . . . C31 C 0.8053(5) 0.3917(4) 0.5278(3) 0.082(2) Uani 1 1 d . U . . . H31A H 0.812289 0.389999 0.476983 0.123 Uiso 1 1 calc R U . . . H31B H 0.814091 0.344993 0.547079 0.123 Uiso 1 1 calc R U . . . H31C H 0.863374 0.422021 0.547743 0.123 Uiso 1 1 calc R U . . . C01I C 0.5166(5) 0.0889(4) 0.4665(3) 0.0773(18) Uani 1 1 d . U . . . H01A H 0.476678 0.114888 0.502114 0.116 Uiso 1 1 calc R U . . . H01D H 0.486847 0.041650 0.463756 0.116 Uiso 1 1 calc R U . . . H01F H 0.506308 0.111715 0.421157 0.116 Uiso 1 1 calc R U . . . 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 Cl2 0.0450(7) 0.0444(7) 0.0684(8) -0.0081(6) -0.0082(6) -0.0040(5) N2 0.0335(18) 0.0353(18) 0.0336(18) -0.0003(15) 0.0014(14) 0.0114(14) Si1 0.0465(7) 0.0294(6) 0.0556(8) 0.0015(6) -0.0106(6) -0.0009(5) N1 0.0409(19) 0.0314(17) 0.0366(18) -0.0094(15) 0.0003(15) -0.0025(15) Cl1 0.0767(11) 0.0313(7) 0.0554(9) -0.0024(6) 0.0030(8) 0.0257(7) Cl1A 0.111(10) 0.040(7) 0.079(8) 0.006(6) 0.002(7) -0.036(6) Cl1B 0.074(10) 0.025(7) 0.061(9) 0.022(7) -0.039(8) -0.032(7) N4 0.0310(17) 0.0292(16) 0.0334(17) 0.0085(14) -0.0034(14) -0.0049(14) Si2 0.031(3) 0.026(3) 0.042(4) -0.012(3) 0.013(3) -0.014(3) Cl4 0.066(6) 0.028(5) 0.066(7) -0.028(4) 0.010(4) -0.010(4) Cl3 0.0309(19) 0.042(2) 0.058(2) -0.0174(18) 0.0031(17) -0.0039(16) Si2A 0.037(3) 0.041(4) 0.048(4) -0.022(3) 0.018(3) -0.015(3) Cl4A 0.033(3) 0.024(4) 0.050(5) -0.023(4) -0.002(3) -0.008(3) Cl3A 0.063(2) 0.038(2) 0.060(3) -0.0015(17) 0.021(2) -0.0255(16) Si2B 0.032(2) 0.0153(17) 0.047(2) -0.0035(15) 0.0146(19) -0.0005(16) Cl4B 0.055(3) 0.044(2) 0.070(4) -0.033(3) 0.023(3) -0.014(2) Cl3B 0.042(2) 0.060(3) 0.080(3) -0.038(3) 0.036(2) -0.027(2) C21 0.0241(18) 0.0190(17) 0.0293(19) -0.0004(14) -0.0054(15) -0.0031(14) C16 0.0270(18) 0.0151(16) 0.0301(19) 0.0024(14) -0.0029(15) 0.0018(14) C10 0.0282(19) 0.0204(17) 0.0232(18) 0.0020(14) -0.0034(15) 0.0010(14) C5 0.0231(18) 0.0232(18) 0.035(2) -0.0057(16) 0.0010(15) 0.0054(15) C19 0.0254(18) 0.0207(17) 0.0325(19) 0.0071(15) -0.0040(15) 0.0012(14) C28 0.0189(17) 0.034(2) 0.031(2) 0.0052(16) 0.0020(15) 0.0113(15) C20 0.0279(19) 0.0211(17) 0.029(2) -0.0013(15) -0.0038(15) -0.0015(15) C17 0.0293(19) 0.0216(18) 0.034(2) -0.0054(15) -0.0060(16) 0.0024(15) C15 0.0266(18) 0.0232(17) 0.0251(18) 0.0012(14) -0.0051(15) 0.0002(14) C27 0.0210(17) 0.038(2) 0.0271(19) 0.0139(16) 0.0005(15) 0.0010(15) C18 0.0292(19) 0.0235(18) 0.038(2) -0.0024(16) -0.0112(16) -0.0033(16) C11 0.032(2) 0.031(2) 0.030(2) 0.0012(16) 0.0022(16) 0.0046(16) C14 0.035(2) 0.0191(18) 0.038(2) -0.0005(16) -0.0031(17) -0.0020(15) C22 0.0238(18) 0.0320(19) 0.0274(19) 0.0090(16) -0.0049(15) -0.0044(15) C13 0.034(2) 0.031(2) 0.042(2) 0.0047(18) 0.0004(18) -0.0101(17) C12 0.028(2) 0.042(2) 0.036(2) 0.0059(18) 0.0016(17) -0.0039(17) C26 0.027(2) 0.058(3) 0.039(2) 0.019(2) 0.0041(17) 0.0032(19) C23 0.035(2) 0.041(2) 0.042(2) 0.0154(19) -0.0071(18) -0.0079(18) C6 0.044(2) 0.029(2) 0.038(2) 0.0064(17) 0.0024(18) -0.0033(18) C33 0.038(2) 0.043(2) 0.031(2) 0.0136(18) -0.0096(17) -0.0082(18) C35 0.043(3) 0.061(3) 0.034(2) 0.007(2) 0.005(2) -0.011(2) C36 0.036(2) 0.056(3) 0.038(2) 0.009(2) -0.0100(19) -0.013(2) C24 0.038(2) 0.059(3) 0.052(3) 0.026(2) -0.003(2) -0.018(2) C1 0.051(3) 0.050(3) 0.031(2) -0.012(2) -0.0055(19) 0.012(2) C25 0.024(2) 0.078(3) 0.049(3) 0.026(2) 0.0043(19) -0.010(2) C011 0.050(3) 0.066(3) 0.038(2) 0.017(2) -0.004(2) -0.021(2) C29 0.057(3) 0.056(3) 0.033(2) -0.006(2) 0.009(2) 0.018(2) C8 0.068(3) 0.047(3) 0.031(2) -0.003(2) 0.007(2) 0.013(2) C7 0.064(3) 0.044(3) 0.059(3) 0.018(2) 0.014(3) 0.015(2) C4 0.080(4) 0.054(3) 0.034(3) 0.000(2) -0.003(2) 0.009(3) C30 0.063(3) 0.067(3) 0.030(2) 0.008(2) 0.007(2) 0.009(3) C017 0.066(3) 0.053(3) 0.041(3) 0.013(2) -0.004(2) -0.020(2) C018 0.060(3) 0.057(3) 0.062(3) 0.002(3) -0.014(3) -0.021(3) C2 0.069(3) 0.075(4) 0.041(3) -0.001(3) 0.010(2) 0.025(3) C32 0.101(4) 0.062(3) 0.032(3) -0.015(2) -0.005(3) 0.009(3) C01B 0.062(3) 0.057(3) 0.049(3) 0.009(2) 0.001(2) -0.010(2) C01C 0.051(3) 0.059(3) 0.079(3) 0.015(3) -0.020(3) -0.007(2) C9 0.079(4) 0.066(3) 0.049(3) 0.023(3) -0.026(3) -0.029(3) C01E 0.063(3) 0.052(3) 0.064(3) 0.014(2) -0.007(3) -0.005(2) C3 0.067(4) 0.078(4) 0.055(3) -0.013(3) -0.026(3) 0.006(3) N3 0.0345(17) 0.0194(15) 0.0374(18) -0.0037(13) 0.0095(14) -0.0068(13) C34 0.071(3) 0.056(3) 0.052(3) 0.024(3) -0.016(3) 0.004(3) C31 0.078(4) 0.117(5) 0.053(3) -0.004(3) 0.027(3) 0.044(4) C01I 0.054(3) 0.108(5) 0.070(4) 0.018(4) -0.001(3) -0.025(3) 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' Cl Cl 0.1484 0.1585 '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' 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 C28 N2 Si1 89.1(2) . . ? C28 N2 C29 130.9(4) . . ? C29 N2 Si1 139.9(3) . . ? Cl2 Si1 C28 107.59(10) . . ? N2 Si1 Cl2 93.48(11) . . ? N2 Si1 Cl1 95.09(12) . . ? N2 Si1 C28 33.90(13) . . ? Cl1 Si1 Cl2 117.66(8) . . ? Cl1 Si1 C28 113.06(12) . . ? Cl1A Si1 Cl2 89.4(5) . . ? Cl1A Si1 N2 170.3(4) . . ? Cl1A Si1 C28 136.5(4) . . ? Cl1B Si1 Cl2 105.6(6) . . ? Cl1B Si1 N2 156.5(8) . . ? Cl1B Si1 C28 142.5(4) . . ? N4 Si1 Cl2 118.18(13) . . ? N4 Si1 N2 69.28(15) . . ? N4 Si1 Cl1 122.55(14) . . ? N4 Si1 Cl1A 101.2(4) . . ? N4 Si1 Cl1B 111.5(5) . . ? N4 Si1 C28 35.41(14) . . ? C5 N1 Si2 92.3(6) . . ? C5 N1 Si2A 88.4(4) . . ? C5 N1 Si2B 90.6(3) . . ? C5 N1 C1 131.5(4) . . ? C1 N1 Si2 133.5(6) . . ? C1 N1 Si2A 138.3(5) . . ? C1 N1 Si2B 137.3(3) . . ? C28 N4 Si1 95.5(3) . . ? C28 N4 C33 134.0(3) . . ? C33 N4 Si1 130.4(3) . . ? N1 Si2 Cl4 96.8(10) . . ? N1 Si2 Cl3 117.5(7) . . ? N1 Si2 C5 36.6(3) . . ? N1 Si2 N3 72.6(6) . . ? Cl4 Si2 C5 116.1(10) . . ? Cl3 Si2 Cl4 118.0(11) . . ? Cl3 Si2 C5 122.3(6) . . ? N3 Si2 Cl4 117.8(10) . . ? N3 Si2 Cl3 121.0(7) . . ? N3 Si2 C5 36.6(3) . . ? N1 Si2A Cl4A 89.9(7) . . ? N1 Si2A C5 33.5(2) . . ? Cl4A Si2A C5 112.9(7) . . ? Cl3A Si2A N1 165.5(7) . . ? Cl3A Si2A Cl4A 103.6(7) . . ? Cl3A Si2A C5 138.7(6) . . ? N3 Si2A N1 66.3(4) . . ? N3 Si2A Cl4A 124.9(8) . . ? N3 Si2A Cl3A 108.6(6) . . ? N3 Si2A C5 33.2(3) . . ? N1 Si2B Cl4B 100.4(3) . . ? N1 Si2B Cl3B 110.6(3) . . ? N1 Si2B C5 34.34(15) . . ? Cl4B Si2B C5 133.8(3) . . ? Cl3B Si2B Cl4B 95.6(3) . . ? Cl3B Si2B C5 108.0(3) . . ? N3 Si2B N1 67.95(19) . . ? N3 Si2B Cl4B 168.1(3) . . ? N3 Si2B Cl3B 91.2(2) . . ? N3 Si2B C5 34.35(15) . . ? C16 C21 H21 119.1 . . ? C20 C21 H21 119.1 . . ? C20 C21 C16 121.8(3) . . ? C21 C16 C17 117.3(3) . . ? C21 C16 C15 119.6(3) . . ? C17 C16 C15 123.1(3) . . ? C15 C10 C5 122.8(3) . . ? C11 C10 C5 116.8(3) . . ? C11 C10 C15 120.4(3) . . ? N1 C5 Si2 51.1(4) . . ? N1 C5 Si2A 58.1(3) . . ? N1 C5 Si2B 55.1(2) . . ? N1 C5 C10 126.2(4) . . ? N1 C5 N3 106.8(3) . . ? C10 C5 Si2 170.0(4) . . ? C10 C5 Si2A 171.6(4) . . ? C10 C5 Si2B 169.5(3) . . ? N3 C5 Si2 56.7(4) . . ? N3 C5 Si2A 49.3(3) . . ? N3 C5 Si2B 53.1(2) . . ? N3 C5 C10 127.0(3) . . ? C20 C19 C18 117.9(3) . . ? C20 C19 C22 123.3(3) . . ? C18 C19 C22 118.8(3) . . ? N2 C28 Si1 57.0(2) . . ? N2 C28 N4 106.0(3) . . ? N2 C28 C27 127.4(3) . . ? N4 C28 Si1 49.09(19) . . ? N4 C28 C27 126.6(3) . . ? C27 C28 Si1 174.5(3) . . ? C21 C20 C19 120.6(3) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C16 C17 H17 119.5 . . ? C18 C17 C16 120.9(4) . . ? C18 C17 H17 119.5 . . ? C10 C15 C16 123.8(3) . . ? C14 C15 C16 118.9(3) . . ? C14 C15 C10 117.3(3) . . ? C22 C27 C28 122.5(3) . . ? C22 C27 C26 119.8(4) . . ? C26 C27 C28 117.7(4) . . ? C19 C18 H18 119.2 . . ? C17 C18 C19 121.5(3) . . ? C17 C18 H18 119.2 . . ? C10 C11 H11 119.7 . . ? C12 C11 C10 120.7(4) . . ? C12 C11 H11 119.7 . . ? C15 C14 H14 119.1 . . ? C13 C14 C15 121.7(4) . . ? C13 C14 H14 119.1 . . ? C27 C22 C19 123.2(3) . . ? C27 C22 C23 118.3(4) . . ? C23 C22 C19 118.3(4) . . ? C14 C13 H13 119.7 . . ? C12 C13 C14 120.5(4) . . ? C12 C13 H13 119.7 . . ? C11 C12 H12 120.3 . . ? C13 C12 C11 119.4(4) . . ? C13 C12 H12 120.3 . . ? C27 C26 H26 119.8 . . ? C25 C26 C27 120.4(4) . . ? C25 C26 H26 119.8 . . ? C22 C23 H23 119.3 . . ? C24 C23 C22 121.3(4) . . ? C24 C23 H23 119.3 . . ? C8 C6 C7 110.6(4) . . ? C8 C6 C9 109.0(4) . . ? C9 C6 C7 108.3(4) . . ? N3 C6 C8 108.7(3) . . ? N3 C6 C7 107.3(4) . . ? N3 C6 C9 113.0(3) . . ? N4 C33 C35 108.3(3) . . ? N4 C33 C36 113.5(3) . . ? N4 C33 C34 107.5(4) . . ? C35 C33 C34 110.2(4) . . ? C36 C33 C35 109.0(4) . . ? C36 C33 C34 108.4(4) . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C23 C24 H24 119.9 . . ? C23 C24 C25 120.2(4) . . ? C25 C24 H24 119.9 . . ? N1 C1 C4 113.8(3) . . ? N1 C1 C2 108.5(4) . . ? N1 C1 C3 107.3(4) . . ? C4 C1 C3 108.3(4) . . ? C2 C1 C4 108.9(4) . . ? C2 C1 C3 109.9(4) . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 120.0(4) . . ? C24 C25 H25 120.0 . . ? C017 C011 C01B 118.1(5) . . ? C017 C011 C01I 121.8(5) . . ? C01B C011 C01I 120.1(6) . . ? N2 C29 C30 113.1(4) . . ? N2 C29 C32 106.9(4) . . ? N2 C29 C31 108.2(4) . . ? C30 C29 C32 108.3(4) . . ? C30 C29 C31 110.7(5) . . ? C32 C29 C31 109.4(5) . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C011 C017 H017 119.5 . . ? C011 C017 C01E 121.1(5) . . ? C01E C017 H017 119.5 . . ? C01B C018 H018 119.5 . . ? C01C C018 H018 119.5 . . ? C01C C018 C01B 121.1(5) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C011 C01B H01B 120.0 . . ? C018 C01B C011 119.9(5) . . ? C018 C01B H01B 120.0 . . ? C018 C01C H01C 120.1 . . ? C018 C01C C01E 119.8(5) . . ? C01E C01C H01C 120.1 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C017 C01E H01E 120.0 . . ? C01C C01E C017 119.9(6) . . ? C01C C01E H01E 120.0 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 N3 Si2 86.7(4) . . ? C5 N3 Si2A 97.5(4) . . ? C5 N3 Si2B 92.5(3) . . ? C5 N3 C6 132.4(3) . . ? C6 N3 Si2 140.9(4) . . ? C6 N3 Si2A 130.1(4) . . ? C6 N3 Si2B 130.4(3) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C011 C01I H01A 109.5 . . ? C011 C01I H01D 109.5 . . ? C011 C01I H01F 109.5 . . ? H01A C01I H01D 109.5 . . ? H01A C01I H01F 109.5 . . ? H01D C01I H01F 109.5 . . ? 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 Cl2 Si1 2.0656(17) . ? N2 Si1 1.967(4) . ? N2 C28 1.309(5) . ? N2 C29 1.498(5) . ? Si1 Cl1 2.0616(18) . ? Si1 Cl1A 1.926(13) . ? Si1 Cl1B 1.905(14) . ? Si1 N4 1.781(3) . ? Si1 C28 2.346(4) . ? N1 Si2 1.738(13) . ? N1 Si2A 2.049(12) . ? N1 Si2B 1.934(6) . ? N1 C5 1.330(5) . ? N1 C1 1.488(6) . ? N4 C28 1.366(5) . ? N4 C33 1.493(5) . ? Si2 Cl4 1.988(18) . ? Si2 Cl3 1.933(15) . ? Si2 C5 2.230(16) . ? Si2 N3 1.868(17) . ? Si2A Cl4A 2.166(15) . ? Si2A Cl3A 1.910(11) . ? Si2A C5 2.411(14) . ? Si2A N3 1.844(15) . ? Si2B Cl4B 2.176(7) . ? Si2B Cl3B 2.068(6) . ? Si2B C5 2.358(5) . ? Si2B N3 1.889(5) . ? C21 H21 0.9500 . ? C21 C16 1.396(5) . ? C21 C20 1.386(5) . ? C16 C17 1.401(5) . ? C16 C15 1.491(5) . ? C10 C5 1.492(5) . ? C10 C15 1.410(5) . ? C10 C11 1.397(5) . ? C5 N3 1.332(5) . ? C19 C20 1.394(5) . ? C19 C18 1.395(5) . ? C19 C22 1.499(5) . ? C28 C27 1.493(5) . ? C20 H20 0.9500 . ? C17 H17 0.9500 . ? C17 C18 1.381(5) . ? C15 C14 1.397(5) . ? C27 C22 1.401(5) . ? C27 C26 1.402(5) . ? C18 H18 0.9500 . ? C11 H11 0.9500 . ? C11 C12 1.381(6) . ? C14 H14 0.9500 . ? C14 C13 1.381(6) . ? C22 C23 1.402(5) . ? C13 H13 0.9500 . ? C13 C12 1.378(6) . ? C12 H12 0.9500 . ? C26 H26 0.9500 . ? C26 C25 1.383(7) . ? C23 H23 0.9500 . ? C23 C24 1.376(6) . ? C6 C8 1.520(6) . ? C6 C7 1.529(6) . ? C6 C9 1.526(6) . ? C6 N3 1.496(5) . ? C33 C35 1.531(6) . ? C33 C36 1.528(6) . ? C33 C34 1.531(6) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C24 H24 0.9500 . ? C24 C25 1.380(7) . ? C1 C4 1.535(7) . ? C1 C2 1.528(6) . ? C1 C3 1.539(7) . ? C25 H25 0.9500 . ? C011 C017 1.383(7) . ? C011 C01B 1.391(7) . ? C011 C01I 1.516(7) . ? C29 C30 1.519(7) . ? C29 C32 1.531(7) . ? C29 C31 1.540(7) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C017 H017 0.9500 . ? C017 C01E 1.388(7) . ? C018 H018 0.9500 . ? C018 C01B 1.385(7) . ? C018 C01C 1.363(8) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C01B H01B 0.9500 . ? C01C H01C 0.9500 . ? C01C C01E 1.364(8) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C01E H01E 0.9500 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C01I H01A 0.9800 . ? C01I H01D 0.9800 . ? C01I H01F 0.9800 . ? 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 Cl2 Si1 N4 C28 -80.7(2) . . . . ? Cl2 Si1 N4 C33 100.9(3) . . . . ? N2 Si1 N4 C28 1.9(2) . . . . ? N2 Si1 N4 C33 -176.5(4) . . . . ? N2 C28 C27 C22 103.9(5) . . . . ? N2 C28 C27 C26 -75.9(5) . . . . ? Si1 N2 C28 N4 2.5(3) . . . . ? Si1 N2 C28 C27 -176.1(3) . . . . ? Si1 N2 C29 C30 141.2(4) . . . . ? Si1 N2 C29 C32 22.0(6) . . . . ? Si1 N2 C29 C31 -95.8(6) . . . . ? Si1 N4 C28 N2 -2.8(3) . . . . ? Si1 N4 C28 C27 175.8(3) . . . . ? Si1 N4 C33 C35 -65.9(5) . . . . ? Si1 N4 C33 C36 173.0(3) . . . . ? Si1 N4 C33 C34 53.2(5) . . . . ? N1 Si2 N3 C5 -8.5(4) . . . . ? N1 Si2 N3 C6 172.9(5) . . . . ? N1 Si2A N3 C5 -6.3(3) . . . . ? N1 Si2A N3 C6 173.1(4) . . . . ? N1 Si2B N3 C5 9.5(2) . . . . ? N1 Si2B N3 C6 166.9(4) . . . . ? N1 C5 N3 Si2 11.1(5) . . . . ? N1 C5 N3 Si2A 9.4(5) . . . . ? N1 C5 N3 Si2B -13.4(3) . . . . ? N1 C5 N3 C6 -170.1(4) . . . . ? Cl1 Si1 N4 C28 84.5(2) . . . . ? Cl1 Si1 N4 C33 -93.9(4) . . . . ? Cl1A Si1 N4 C28 -176.1(6) . . . . ? Cl1A Si1 N4 C33 5.5(7) . . . . ? Cl1B Si1 N4 C28 156.7(8) . . . . ? Cl1B Si1 N4 C33 -21.7(9) . . . . ? N4 C28 C27 C22 -74.4(5) . . . . ? N4 C28 C27 C26 105.8(4) . . . . ? Si2 N1 C5 C10 167.8(5) . . . . ? Si2 N1 C5 N3 -11.9(5) . . . . ? Si2 N1 C1 C4 -133.0(7) . . . . ? Si2 N1 C1 C2 105.5(7) . . . . ? Si2 N1 C1 C3 -13.3(8) . . . . ? Si2 C5 N3 C6 178.8(6) . . . . ? Cl4 Si2 N3 C5 -97.0(11) . . . . ? Cl4 Si2 N3 C6 84.3(13) . . . . ? Cl3 Si2 N3 C5 103.6(7) . . . . ? Cl3 Si2 N3 C6 -75.1(10) . . . . ? Si2A N1 C5 C10 171.4(5) . . . . ? Si2A N1 C5 N3 -8.4(5) . . . . ? Si2A N1 C1 C4 -136.3(6) . . . . ? Si2A N1 C1 C2 102.2(7) . . . . ? Si2A N1 C1 C3 -16.6(8) . . . . ? Si2A C5 N3 C6 -179.5(6) . . . . ? Cl4A Si2A N3 C5 -78.4(9) . . . . ? Cl4A Si2A N3 C6 101.1(9) . . . . ? Cl3A Si2A N3 C5 159.1(5) . . . . ? Cl3A Si2A N3 C6 -21.4(9) . . . . ? Si2B N1 C5 C10 -167.2(4) . . . . ? Si2B N1 C5 N3 13.1(3) . . . . ? Si2B N1 C1 C4 -168.6(4) . . . . ? Si2B N1 C1 C2 70.0(6) . . . . ? Si2B N1 C1 C3 -48.8(6) . . . . ? Si2B C5 N3 C6 -156.7(5) . . . . ? Cl4B Si2B N3 C5 -3.2(18) . . . . ? Cl4B Si2B N3 C6 154.3(16) . . . . ? Cl3B Si2B N3 C5 121.3(3) . . . . ? Cl3B Si2B N3 C6 -81.2(4) . . . . ? C21 C16 C17 C18 1.4(5) . . . . ? C21 C16 C15 C10 -142.7(4) . . . . ? C21 C16 C15 C14 35.1(5) . . . . ? C16 C21 C20 C19 -0.2(5) . . . . ? C16 C17 C18 C19 -1.8(6) . . . . ? C16 C15 C14 C13 -176.1(4) . . . . ? C10 C5 N3 Si2 -168.6(5) . . . . ? C10 C5 N3 Si2A -170.3(5) . . . . ? C10 C5 N3 Si2B 166.9(4) . . . . ? C10 C5 N3 C6 10.2(6) . . . . ? C10 C15 C14 C13 1.9(6) . . . . ? C10 C11 C12 C13 1.2(6) . . . . ? C5 N1 Si2 Cl4 125.5(9) . . . . ? C5 N1 Si2 Cl3 -108.0(8) . . . . ? C5 N1 Si2 N3 8.5(4) . . . . ? C5 N1 C1 C4 23.2(6) . . . . ? C5 N1 C1 C2 -98.2(5) . . . . ? C5 N1 C1 C3 143.0(4) . . . . ? C5 Si2 N3 C6 -178.6(7) . . . . ? C5 Si2A N3 C6 179.5(6) . . . . ? C5 Si2B N3 C6 157.5(5) . . . . ? C5 C10 C15 C16 -2.4(6) . . . . ? C5 C10 C15 C14 179.7(3) . . . . ? C5 C10 C11 C12 178.9(4) . . . . ? C19 C22 C23 C24 175.2(4) . . . . ? C28 N2 C29 C30 -41.5(6) . . . . ? C28 N2 C29 C32 -160.6(4) . . . . ? C28 N2 C29 C31 81.6(6) . . . . ? C28 Si1 N4 C33 -178.4(5) . . . . ? C28 N4 C33 C35 116.3(5) . . . . ? C28 N4 C33 C36 -4.8(6) . . . . ? C28 N4 C33 C34 -124.6(5) . . . . ? C28 C27 C22 C19 6.0(6) . . . . ? C28 C27 C22 C23 -178.8(4) . . . . ? C28 C27 C26 C25 178.7(4) . . . . ? C20 C21 C16 C17 -0.4(5) . . . . ? C20 C21 C16 C15 179.7(3) . . . . ? C20 C19 C18 C17 1.1(5) . . . . ? C20 C19 C22 C27 -47.9(5) . . . . ? C20 C19 C22 C23 136.9(4) . . . . ? C17 C16 C15 C10 37.4(5) . . . . ? C17 C16 C15 C14 -144.8(4) . . . . ? C15 C16 C17 C18 -178.7(3) . . . . ? C15 C10 C5 N1 -106.6(5) . . . . ? C15 C10 C5 Si2 -36(3) . . . . ? C15 C10 C5 Si2B 160.1(15) . . . . ? C15 C10 C5 N3 73.0(5) . . . . ? C15 C10 C11 C12 0.1(6) . . . . ? C15 C14 C13 C12 -0.6(6) . . . . ? C27 C22 C23 C24 -0.3(6) . . . . ? C27 C26 C25 C24 0.4(7) . . . . ? C18 C19 C20 C21 -0.2(5) . . . . ? C18 C19 C22 C27 131.5(4) . . . . ? C18 C19 C22 C23 -43.7(5) . . . . ? C11 C10 C5 N1 74.7(5) . . . . ? C11 C10 C5 Si2 145(2) . . . . ? C11 C10 C5 Si2B -18.5(18) . . . . ? C11 C10 C5 N3 -105.6(4) . . . . ? C11 C10 C15 C16 176.2(3) . . . . ? C11 C10 C15 C14 -1.6(5) . . . . ? C14 C13 C12 C11 -0.9(6) . . . . ? C22 C19 C20 C21 179.2(3) . . . . ? C22 C19 C18 C17 -178.3(3) . . . . ? C22 C27 C26 C25 -1.1(6) . . . . ? C22 C23 C24 C25 -0.4(7) . . . . ? C26 C27 C22 C19 -174.2(4) . . . . ? C26 C27 C22 C23 1.1(6) . . . . ? C23 C24 C25 C26 0.4(7) . . . . ? C33 N4 C28 N2 175.5(4) . . . . ? C33 N4 C28 Si1 178.3(5) . . . . ? C33 N4 C28 C27 -5.9(6) . . . . ? C1 N1 Si2 Cl4 -72.0(11) . . . . ? C1 N1 Si2 Cl3 54.4(11) . . . . ? C1 N1 Si2 C5 162.4(7) . . . . ? C1 N1 Si2 N3 170.9(4) . . . . ? C1 N1 C5 Si2 -163.0(7) . . . . ? C1 N1 C5 Si2A -166.5(6) . . . . ? C1 N1 C5 Si2B 172.0(5) . . . . ? C1 N1 C5 C10 4.8(7) . . . . ? C1 N1 C5 N3 -174.9(4) . . . . ? C011 C017 C01E C01C 1.1(8) . . . . ? C29 N2 C28 Si1 -178.3(5) . . . . ? C29 N2 C28 N4 -175.8(4) . . . . ? C29 N2 C28 C27 5.6(6) . . . . ? C8 C6 N3 Si2 66.3(8) . . . . ? C8 C6 N3 Si2A 68.8(7) . . . . ? C8 C6 N3 Si2B 99.4(4) . . . . ? C8 C6 N3 C5 -111.9(5) . . . . ? C7 C6 N3 Si2 -53.3(8) . . . . ? C7 C6 N3 Si2A -50.7(7) . . . . ? C7 C6 N3 Si2B -20.2(5) . . . . ? C7 C6 N3 C5 128.6(4) . . . . ? C017 C011 C01B C018 1.6(7) . . . . ? C018 C01C C01E C017 0.8(8) . . . . ? C01B C011 C017 C01E -2.3(7) . . . . ? C01B C018 C01C C01E -1.5(9) . . . . ? C01C C018 C01B C011 0.2(8) . . . . ? C9 C6 N3 Si2 -172.6(7) . . . . ? C9 C6 N3 Si2A -170.1(6) . . . . ? C9 C6 N3 Si2B -139.5(4) . . . . ? C9 C6 N3 C5 9.3(6) . . . . ? C01I C011 C017 C01E 176.3(5) . . . . ? C01I C011 C01B C018 -177.0(5) . . . . ?