#------------------------------------------------------------------------------ #$Date: 2024-10-12 01:14:17 +0300 (Sat, 12 Oct 2024) $ #$Revision: 295440 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572867.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_1572867 loop_ _publ_author_name 'Hendi, Zohreh' 'Pradhan, Renuka' 'Rachuy, Katharina' 'Mahmoudi, Soheil' 'Pandey, Madhusudan Kumar' 'Kushvaha, Saroj Kumar' 'Herbst-Irmer, Regine' 'Lourderaj, Upakarasamy' 'Stalke, Dietmar' 'Roesky, Herbert W.' _publ_section_title ; Phosphasilene Mediated CO Activation and Deoxygenative Homo Coupling of CO Molecules in Reactions with Metal Carbonyls ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05491A _journal_year 2024 _chemical_formula_moiety 'C36 H61 N2 P Si2' _chemical_formula_sum 'C36 H61 N2 P Si2' _chemical_formula_weight 609.01 _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 _audit_creation_method SHELXL-2019/1 _audit_update_record ; 2023-11-30 deposited with the CCDC. 2024-10-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 118.39(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.994(2) _cell_length_b 11.672(2) _cell_length_c 19.431(3) _cell_measurement_reflns_used 4158 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.576 _cell_measurement_theta_min 2.383 _cell_volume 3789.7(12) _computing_cell_refinement 'Bruker SAINT V8.40B' _computing_data_collection 'Bruker APEX2 v2012.2' _computing_data_reduction 'Bruker SAINT V8.40B' _computing_molecular_graphics 'ShelXle Rev: 1387' _computing_publication_material 'ShelXle Rev: 1387' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)' _diffrn_ambient_temperature 100(2) _diffrn_detector_type 'Bruker Photon III C14 CMOS' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker Smart APEX II Ultra' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1570 _diffrn_reflns_av_unetI/netI 0.0801 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 60239 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.090 _diffrn_reflns_theta_max 25.090 _diffrn_reflns_theta_min 2.070 _diffrn_source 'Bruker Rotating Anode' _exptl_absorpt_coefficient_mu 0.161 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6823 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.067 _exptl_crystal_description needle _exptl_crystal_F_000 1336 _exptl_crystal_size_max 0.132 _exptl_crystal_size_mid 0.118 _exptl_crystal_size_min 0.053 _refine_diff_density_max 0.393 _refine_diff_density_min -0.287 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 398 _refine_ls_number_reflns 6704 _refine_ls_number_restraints 147 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0514 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.8813P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1088 _refine_ls_wR_factor_ref 0.1232 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4685 _reflns_number_total 6704 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05491a2.cif _cod_data_source_block 1 _cod_original_cell_volume 3789.7(11) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1572867 _shelx_shelxl_version_number 2019/1 _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_min 0.979 _shelx_estimated_absorpt_t_max 0.992 _shelx_res_file ; TITL sad_a.res in P2(1)/n 1.res created by SHELXL-2019/1 at 12:01:11 on 16-Nov-2023 REM Old TITL sad in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.150, Rweak 0.013, Alpha 0.051 REM 0.363 for 379 systematic absences, Orientation as input REM Formula found by SHELXT: C36 N2 P3 CELL 0.71073 18.994 11.672 19.431 90.000 118.39 90.000 ZERR 4.000 0.002 0.002 0.003 0.000 0.02 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N SI P UNIT 144 244 8 8 4 OMIT -2 0 2 OMIT -1 0 1 OMIT 2 0 0 TEMP -172.950 SIZE 0.053 0.118 0.132 L.S. 10 BOND CONF LIST 4 ACTA FMAP 2 PLAN 20 WGHT 0.053800 0.881300 FVAR 0.39931 0.84761 P1 5 0.343668 0.517326 0.662436 11.00000 0.01136 0.01152 = 0.00720 0.00012 0.00310 0.00095 SI1 4 0.329972 0.696221 0.639535 11.00000 0.00950 0.01093 = 0.00812 -0.00076 0.00331 -0.00036 SI2 4 0.437565 0.780606 0.748684 11.00000 0.01326 0.01364 = 0.01205 -0.00203 0.00089 -0.00180 N2 3 0.313013 0.770416 0.549785 11.00000 0.01274 0.01144 = 0.01079 0.00117 0.00638 0.00148 C1 1 0.302712 0.437449 0.567510 11.00000 0.01271 0.00932 = 0.00797 0.00279 0.00484 -0.00103 C2 1 0.358672 0.371080 0.553738 11.00000 0.00915 0.00916 = 0.01195 -0.00011 0.00518 -0.00395 C3 1 0.342097 0.351198 0.477181 11.00000 0.00934 0.01280 = 0.01847 -0.00241 0.00790 -0.00079 AFIX 43 H3 2 0.380933 0.311806 0.468491 11.00000 -1.20000 AFIX 0 C4 1 0.271463 0.385877 0.412125 11.00000 0.01286 0.01199 = 0.00938 -0.00359 0.00425 -0.00543 C5 1 0.212640 0.428569 0.427637 11.00000 0.00753 0.01193 = 0.01108 0.00290 0.00005 -0.00209 AFIX 43 H5 2 0.161602 0.444821 0.384714 11.00000 -1.20000 AFIX 0 C6 1 0.224360 0.449171 0.503482 11.00000 0.01153 0.00563 = 0.01303 0.00289 0.00640 0.00012 C7 1 0.436875 0.317765 0.619634 11.00000 0.00826 0.01533 = 0.01414 -0.00241 0.00343 0.00275 C8 1 0.425356 0.272555 0.687819 11.00000 0.01628 0.01773 = 0.01651 0.00520 0.00445 0.00760 AFIX 137 H8A 2 0.415599 0.336991 0.714512 11.00000 -1.50000 H8B 2 0.473644 0.231523 0.724817 11.00000 -1.50000 H8C 2 0.379472 0.220295 0.667649 11.00000 -1.50000 AFIX 0 C9 1 0.506062 0.404093 0.649612 11.00000 0.01072 0.02101 = 0.01967 -0.00366 0.00323 -0.00132 AFIX 137 H9A 2 0.493037 0.470132 0.672621 11.00000 -1.50000 H9B 2 0.514347 0.429776 0.605976 11.00000 -1.50000 H9C 2 0.554998 0.367518 0.689387 11.00000 -1.50000 AFIX 0 C10 1 0.462587 0.212896 0.588701 11.00000 0.01521 0.02004 = 0.02135 -0.00140 0.00595 0.00346 AFIX 137 H10A 2 0.507072 0.173881 0.632421 11.00000 -1.50000 H10B 2 0.479694 0.238139 0.550856 11.00000 -1.50000 H10C 2 0.417337 0.160010 0.563166 11.00000 -1.50000 AFIX 0 C11 1 0.260576 0.368710 0.329367 11.00000 0.01777 0.02503 = 0.01032 -0.00374 0.00543 -0.00478 C12 1 0.324451 0.437261 0.320512 11.00000 0.03530 0.03425 = 0.01880 -0.00120 0.01828 -0.00554 AFIX 137 H12A 2 0.318310 0.518902 0.328185 11.00000 -1.50000 H12B 2 0.318259 0.425259 0.268002 11.00000 -1.50000 H12C 2 0.377704 0.411537 0.359678 11.00000 -1.50000 AFIX 0 C13 1 0.269828 0.241243 0.315360 11.00000 0.04812 0.03000 = 0.02033 -0.01058 0.01687 -0.00542 AFIX 137 H13A 2 0.227698 0.196949 0.318651 11.00000 -1.50000 H13B 2 0.322330 0.213998 0.355168 11.00000 -1.50000 H13C 2 0.265353 0.231537 0.263331 11.00000 -1.50000 AFIX 0 C14 1 0.178880 0.409964 0.266503 11.00000 0.03038 0.05613 = 0.01304 -0.00318 0.00797 -0.00047 AFIX 137 H14A 2 0.136752 0.364350 0.268843 11.00000 -1.50000 H14B 2 0.175495 0.401197 0.214856 11.00000 -1.50000 H14C 2 0.171934 0.490836 0.275446 11.00000 -1.50000 AFIX 0 C15 1 0.146824 0.477019 0.508138 11.00000 0.00918 0.01361 = 0.01343 0.00126 0.00427 0.00130 C16 1 0.083827 0.383466 0.462600 11.00000 0.01136 0.01869 = 0.03092 -0.00239 0.01037 -0.00334 AFIX 137 H16A 2 0.104376 0.308513 0.486446 11.00000 -1.50000 H16B 2 0.073021 0.382545 0.408009 11.00000 -1.50000 H16C 2 0.034236 0.400161 0.464540 11.00000 -1.50000 AFIX 0 C17 1 0.113076 0.592296 0.470016 11.00000 0.01196 0.01761 = 0.02139 0.00265 0.00693 0.00236 AFIX 137 H17A 2 0.151142 0.653123 0.499416 11.00000 -1.50000 H17B 2 0.062228 0.606241 0.470078 11.00000 -1.50000 H17C 2 0.104137 0.591718 0.416017 11.00000 -1.50000 AFIX 0 C18 1 0.155124 0.474665 0.590406 11.00000 0.01063 0.03448 = 0.02036 0.00392 0.00931 0.00152 AFIX 137 H18A 2 0.189400 0.538127 0.621225 11.00000 -1.50000 H18B 2 0.179138 0.401812 0.615783 11.00000 -1.50000 H18C 2 0.102148 0.482549 0.586900 11.00000 -1.50000 AFIX 0 C19 1 0.442186 0.714725 0.838878 11.00000 0.02001 0.03191 = 0.01511 -0.00520 0.00329 -0.00598 AFIX 137 H19A 2 0.489186 0.743978 0.885244 11.00000 -1.50000 H19B 2 0.446134 0.631252 0.836470 11.00000 -1.50000 H19C 2 0.393649 0.734553 0.842004 11.00000 -1.50000 AFIX 0 C20 1 0.428990 0.939985 0.751715 11.00000 0.03182 0.02110 = 0.02509 -0.00407 -0.00303 -0.00203 AFIX 137 H20A 2 0.480659 0.972114 0.789765 11.00000 -1.50000 H20B 2 0.388271 0.959447 0.767154 11.00000 -1.50000 H20C 2 0.413549 0.971884 0.699815 11.00000 -1.50000 AFIX 0 C21 1 0.532480 0.751860 0.744286 11.00000 0.01821 0.03158 = 0.01962 -0.00155 0.00332 -0.00690 AFIX 137 H21A 2 0.578305 0.778082 0.792836 11.00000 -1.50000 H21B 2 0.531305 0.793026 0.699795 11.00000 -1.50000 H21C 2 0.537432 0.669450 0.737928 11.00000 -1.50000 AFIX 0 SAME N1 C22B C23B C24B C25B SAME N1 C22A C24A C25A C23A SAME N2 C26 C27 C28 C29 RIGU C22A > C25B EADP C23A C23B EADP C24A C24B EADP C25A C25B EADP C22A C22B EXYZ C22A C22B N1 3 0.242355 0.797244 0.607695 11.00000 0.01226 0.01220 = 0.00948 -0.00118 0.00513 0.00191 REM DISORDER START PART 1 21 C22A 1 0.192124 0.843938 0.641577 21.00000 0.01662 0.01730 = 0.01696 -0.00110 0.01180 0.00574 C23A 1 0.198766 0.973065 0.652643 21.00000 0.03384 0.02158 = 0.03128 -0.00058 0.02412 0.00903 AFIX 137 H23A 2 0.174938 0.996265 0.685495 21.00000 -1.50000 H23B 2 0.170368 1.010756 0.601567 21.00000 -1.50000 H23C 2 0.255279 0.995472 0.678006 21.00000 -1.50000 AFIX 0 C24A 1 0.103482 0.811727 0.590011 21.00000 0.01687 0.03807 = 0.02776 -0.00301 0.01281 0.00606 AFIX 137 H24A 2 0.071740 0.841783 0.613632 21.00000 -1.50000 H24B 2 0.098224 0.728151 0.585875 21.00000 -1.50000 H24C 2 0.084124 0.844767 0.537739 21.00000 -1.50000 AFIX 0 C25A 1 0.221825 0.785806 0.720996 21.00000 0.02259 0.02334 = 0.02010 -0.00062 0.01386 0.00121 AFIX 137 H25A 2 0.186797 0.806531 0.743204 21.00000 -1.50000 H25B 2 0.276557 0.811080 0.756330 21.00000 -1.50000 H25C 2 0.221181 0.702502 0.714419 21.00000 -1.50000 AFIX 0 PART 2 -21 C22B 1 0.192124 0.843938 0.641577 -21.00000 0.01662 0.01730 = 0.01696 -0.00110 0.01180 0.00574 C23B 1 0.234787 0.953794 0.686503 -21.00000 0.03384 0.02158 = 0.03128 -0.00058 0.02412 0.00903 AFIX 33 H23D 2 0.204130 0.988033 0.710012 -21.00000 -1.50000 H23E 2 0.288641 0.934403 0.727758 -21.00000 -1.50000 H23F 2 0.238634 1.008583 0.650217 -21.00000 -1.50000 AFIX 0 C24B 1 0.109913 0.877521 0.575568 -21.00000 0.01687 0.03807 = 0.02776 -0.00301 0.01281 0.00606 AFIX 33 H24D 2 0.077098 0.908084 0.597871 -21.00000 -1.50000 H24E 2 0.116189 0.936102 0.542760 -21.00000 -1.50000 H24F 2 0.083698 0.809925 0.543716 -21.00000 -1.50000 AFIX 0 C25B 1 0.187665 0.751236 0.692707 -21.00000 0.02259 0.02334 = 0.02010 -0.00062 0.01386 0.00121 AFIX 33 H25D 2 0.155195 0.777567 0.716524 -21.00000 -1.50000 H25E 2 0.163156 0.682769 0.661117 -21.00000 -1.50000 H25F 2 0.241727 0.732740 0.733923 -21.00000 -1.50000 AFIX 0 PART 0 REM DISORDER END C26 1 0.348211 0.769605 0.496146 11.00000 0.02399 0.01221 = 0.01525 0.00247 0.01379 0.00110 C27 1 0.283614 0.749507 0.412110 11.00000 0.04278 0.04165 = 0.01274 0.00148 0.01420 0.00644 AFIX 137 H27A 2 0.308599 0.740698 0.378401 11.00000 -1.50000 H27B 2 0.246992 0.815074 0.394268 11.00000 -1.50000 H27C 2 0.253704 0.679824 0.409611 11.00000 -1.50000 AFIX 0 C28 1 0.392587 0.881596 0.502928 11.00000 0.04204 0.01632 = 0.05271 -0.00016 0.03871 0.00007 AFIX 137 H28A 2 0.419216 0.877291 0.470442 11.00000 -1.50000 H28B 2 0.432657 0.894094 0.557607 11.00000 -1.50000 H28C 2 0.354374 0.945289 0.485089 11.00000 -1.50000 AFIX 0 C29 1 0.406540 0.669074 0.521372 11.00000 0.02997 0.01974 = 0.02585 0.00240 0.02181 0.00480 AFIX 137 H29A 2 0.431331 0.664529 0.487268 11.00000 -1.50000 H29B 2 0.377607 0.597781 0.517445 11.00000 -1.50000 H29C 2 0.448146 0.680344 0.575606 11.00000 -1.50000 AFIX 0 C30 1 0.254429 0.835066 0.549688 11.00000 0.01212 0.00873 = 0.00943 -0.00384 0.00215 -0.00283 C31 1 0.212798 0.932715 0.496451 11.00000 0.01583 0.01175 = 0.01335 0.00104 0.00662 0.00154 C32 1 0.140294 0.916001 0.429351 11.00000 0.02551 0.01227 = 0.01950 -0.00270 0.00007 -0.00206 AFIX 43 H32 2 0.117364 0.841600 0.416662 11.00000 -1.20000 AFIX 0 C33 1 0.101406 1.007702 0.380934 11.00000 0.02848 0.02031 = 0.01958 0.00014 -0.00419 -0.00109 AFIX 43 H33 2 0.051932 0.995987 0.334902 11.00000 -1.20000 AFIX 0 C34 1 0.134125 1.115811 0.399210 11.00000 0.02945 0.01739 = 0.02079 0.00719 0.00694 0.00565 AFIX 43 H34 2 0.107420 1.178460 0.365662 11.00000 -1.20000 AFIX 0 C35 1 0.205878 1.133161 0.466423 11.00000 0.02376 0.01121 = 0.02661 0.00228 0.01097 -0.00183 AFIX 43 H35 2 0.227996 1.207995 0.479514 11.00000 -1.20000 AFIX 0 C36 1 0.245507 1.041667 0.514639 11.00000 0.01504 0.01706 = 0.01477 -0.00070 0.00662 -0.00152 AFIX 43 H36 2 0.295256 1.053581 0.560318 11.00000 -1.20000 AFIX 0 HKLF 4 REM sad_a.res in P2(1)/n REM wR2 = 0.1232, GooF = S = 1.050, Restrained GooF = 1.050 for all data REM R1 = 0.0514 for 4685 Fo > 4sig(Fo) and 0.0890 for all 6704 data REM 398 parameters refined using 147 restraints END WGHT 0.0539 0.8780 REM Highest difference peak 0.393, deepest hole -0.287, 1-sigma level 0.064 Q1 1 0.3769 0.7574 0.6916 11.00000 0.05 0.39 Q2 1 0.3380 0.6022 0.6409 11.00000 0.05 0.38 Q3 1 0.3563 0.7573 0.6171 11.00000 0.05 0.31 Q4 1 0.3243 0.7007 0.5791 11.00000 0.05 0.28 Q5 1 0.1841 0.4557 0.5121 11.00000 0.05 0.28 Q6 1 0.4979 0.7738 0.7741 11.00000 0.05 0.28 Q7 1 0.4247 0.7458 0.7895 11.00000 0.05 0.27 Q8 1 0.3190 0.4318 0.6208 11.00000 0.05 0.27 Q9 1 0.4395 0.8618 0.7680 11.00000 0.05 0.26 Q10 1 0.3965 0.6858 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201.48 36.00 9 1 9 256.07 42.60 9 1 9 229.48 37.90 9 1 9 361.46 52.19 -9 1 -9 399.56 55.19 10 -1 9 -21.20 21.60 -10 -1 -9 56.99 35.40 10 -1 9 21.80 39.10 10 -1 9 -1.50 22.00 10 1 9 -15.40 21.80 10 1 9 -59.09 36.80 10 1 9 5.80 21.70 -10 1 -9 42.40 43.40 11 -1 9 -41.20 36.30 11 -1 9 10.30 24.80 -11 -1 -9 -4.30 47.40 11 -1 9 -4.70 22.70 11 1 9 -1.50 21.50 -11 1 -9 45.90 65.29 11 1 9 -17.40 24.00 12 -1 9 29.50 25.60 12 -1 9 14.20 28.70 -12 -1 -9 -28.60 70.99 -12 1 -9 -20.80 91.69 12 1 9 14.80 25.20 12 1 9 1.70 25.80 -13 -1 -9 104.79 83.29 13 -1 9 4.60 31.60 13 -1 9 21.80 30.30 13 1 9 70.29 30.70 -13 1 -9 -22.20 101.99 13 1 9 -10.00 29.00 14 -1 9 70.29 36.60 14 -1 9 26.90 31.30 14 1 9 -16.00 33.00 -14 1 -9 36.20 138.69 14 1 9 29.40 30.90 -22 -2 9 33.90 35.50 22 -2 -9 29.90 29.70 22 2 -9 -28.70 50.09 22 2 -9 63.79 32.10 -22 2 9 -26.30 33.50 21 -2 -9 12.30 28.00 -21 -2 9 -30.00 30.20 21 2 -9 107.09 31.80 21 2 -9 -9.30 33.10 -21 2 9 55.29 34.30 -20 -2 9 132.69 32.80 20 -2 -9 35.30 28.30 -20 -2 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32.50 33.00 18 0 -21 -13.30 19.60 18 0 -21 7.90 50.69 -18 0 21 -4.00 21.00 -17 0 21 42.80 24.50 -17 0 21 100.99 35.70 17 0 -21 69.39 44.40 17 0 -21 54.09 22.00 16 0 -21 -14.00 21.20 -16 0 21 -1.40 28.60 -16 0 21 -6.20 22.80 16 0 -21 31.60 35.60 -15 0 21 -30.50 23.80 15 0 -21 28.70 19.30 15 0 -21 -32.50 30.70 -15 0 21 5.60 28.80 14 0 -21 -26.20 28.50 -14 0 21 31.30 27.70 -14 0 21 -43.00 24.20 14 0 -21 2.10 16.30 -13 0 21 7.20 27.80 -13 0 21 26.40 28.10 13 0 -21 -2.60 27.90 -12 0 21 -1.60 23.50 12 0 -21 -21.70 27.20 -12 0 21 8.40 27.90 -11 0 21 123.79 35.80 -11 0 21 93.39 28.50 11 0 -21 95.49 33.50 -10 0 21 45.80 24.50 -10 0 21 38.70 24.60 -10 0 21 29.50 26.80 -9 0 21 30.00 28.80 -9 0 21 76.19 24.20 -8 0 21 -34.10 18.20 -8 0 21 12.10 28.10 -7 0 21 9.90 26.30 -7 0 21 -37.50 23.30 -6 0 21 18.60 22.50 -6 0 21 -38.00 23.40 -5 0 21 88.49 27.50 -5 0 21 47.40 22.60 -4 0 21 7.50 21.80 -4 0 21 7.80 18.80 -3 0 21 27.90 19.20 -3 0 21 61.59 23.70 3 0 -21 40.40 22.90 2 0 -21 -79.49 26.70 -2 0 21 -13.10 16.00 -17 -1 21 -41.00 23.80 17 -1 -21 -13.70 17.50 -17 -1 21 -31.60 27.80 -17 1 21 20.40 20.90 17 1 -21 -5.40 19.10 17 1 -21 -28.10 36.00 -17 1 21 -0.90 32.40 -16 -1 21 -13.30 28.30 -16 -1 21 20.80 27.60 -16 1 21 -24.70 20.90 16 1 -21 40.60 21.40 -16 1 21 38.30 31.20 16 1 -21 73.19 35.90 15 -1 -21 7.70 16.20 -15 -1 21 -20.40 27.40 -15 -1 21 -39.60 25.90 15 1 -21 -40.00 31.20 15 1 -21 1.50 19.70 -15 1 21 -42.50 20.50 -15 1 21 -20.70 28.80 14 -1 -21 19.50 16.40 -14 -1 21 32.10 29.30 -14 -1 21 9.00 27.30 14 1 -21 -24.20 16.40 -14 1 21 -52.49 21.10 -14 1 21 -4.60 29.20 14 1 -21 48.20 31.50 -13 -1 21 -45.30 26.60 -13 -1 21 30.30 27.50 13 1 -21 24.00 29.40 -13 1 21 33.20 28.30 -13 1 21 -44.40 23.30 -12 -1 21 -31.20 26.80 -12 -1 21 12.30 25.10 -12 1 21 -35.00 24.50 12 1 -21 56.79 31.50 -12 1 21 26.40 26.80 -11 -1 21 79.89 30.10 -11 -1 21 78.69 27.90 -11 1 21 53.69 32.60 11 1 -21 70.19 32.50 -11 1 21 61.79 25.80 -10 -1 21 -3.00 22.20 -10 -1 21 -1.40 21.40 -10 1 21 6.00 19.60 -10 1 21 -22.40 29.10 10 1 -21 19.10 29.80 -9 -1 21 126.69 39.30 -9 -1 21 50.19 24.10 9 1 -21 123.89 33.90 -9 1 21 90.19 24.80 -9 1 21 57.49 29.10 -9 1 21 102.29 28.40 -8 -1 21 5.70 19.20 -8 -1 21 39.30 30.70 8 1 -21 15.90 29.20 -8 1 21 -34.00 17.20 -8 1 21 -27.40 40.90 -7 -1 21 -32.40 18.30 -7 -1 21 48.40 27.40 -7 1 21 8.10 21.80 -7 1 21 53.39 28.70 7 1 -21 33.50 31.60 -6 -1 21 -51.19 16.70 -6 -1 21 14.10 24.30 -6 1 21 7.50 25.80 -6 1 21 -23.70 20.10 -5 -1 21 42.80 25.50 -5 -1 21 11.40 20.10 -5 1 21 84.59 27.90 -5 1 21 47.80 23.20 -4 -1 21 34.40 20.00 -4 -1 21 88.39 26.10 -4 1 21 52.59 26.30 -4 1 21 69.29 23.80 -3 -1 21 -15.40 19.90 -3 -1 21 29.50 17.10 3 -1 -21 20.30 17.40 3 1 -21 -61.79 28.00 -3 1 21 34.30 20.80 -3 1 21 -3.00 22.30 -2 -1 21 13.70 15.00 2 -1 -21 44.40 25.10 -2 -1 21 35.90 18.00 2 1 -21 27.30 42.40 -2 1 21 72.59 22.20 -2 1 21 -6.60 17.10 -17 -2 21 46.90 30.50 17 -2 -21 50.79 19.50 -17 -2 21 36.30 34.20 -17 2 21 42.60 21.00 -17 2 21 22.10 31.60 17 2 -21 91.39 37.90 17 2 -21 16.80 23.00 -16 -2 21 138.09 38.40 -16 -2 21 98.89 34.70 16 2 -21 235.98 42.40 -16 2 21 136.29 27.60 16 2 -21 100.39 27.00 -15 -2 21 3.90 29.00 15 -2 -21 14.20 15.70 -15 -2 21 13.70 30.40 15 2 -21 6.30 34.20 -15 2 21 -14.80 20.70 -15 2 21 44.90 29.20 15 2 -21 10.40 20.80 -14 -2 21 4.70 27.80 -14 -2 21 13.80 27.80 14 -2 -21 2.70 11.80 14 2 -21 39.00 33.80 14 2 -21 -32.70 16.90 -14 2 21 36.00 27.70 -14 2 21 27.70 23.00 -13 -2 21 428.56 60.69 -13 -2 21 386.96 56.19 -13 2 21 454.75 55.79 -13 2 21 436.96 59.09 13 2 -21 624.64 66.19 -12 -2 21 30.20 25.20 -12 -2 21 -1.40 32.20 -12 2 21 12.30 25.70 12 2 -21 14.80 32.10 -12 2 21 24.80 24.00 -11 -2 21 3.90 24.00 -11 2 21 24.80 23.20 -11 2 21 58.89 29.80 11 2 -21 12.80 32.50 -10 -2 21 -6.60 22.30 -10 -2 21 15.40 22.80 -10 2 21 27.90 22.50 -10 2 21 -34.60 27.50 10 2 -21 106.89 32.90 -9 -2 21 115.69 28.70 -9 -2 21 129.99 34.30 9 2 -21 137.29 35.50 -9 2 21 142.19 29.00 -9 2 21 132.59 33.90 -8 -2 21 15.20 21.20 -8 -2 21 -15.20 25.70 -8 2 21 2.10 20.00 8 2 -21 0.90 26.20 -8 2 21 80.19 28.10 -7 -2 21 117.19 31.30 -7 -2 21 64.99 24.70 -7 2 21 142.49 41.80 7 2 -21 76.09 33.10 -7 2 21 74.79 25.60 -6 -2 21 81.49 28.60 -6 -2 21 35.20 20.20 -6 2 21 73.69 24.60 6 2 -21 -9.30 29.50 -6 2 21 117.49 31.90 -5 -2 21 -2.60 24.80 -5 -2 21 -44.60 15.50 -5 2 21 29.90 27.30 -5 2 21 -11.40 20.40 5 2 -21 -51.99 29.60 -4 -2 21 70.09 24.10 -4 -2 21 -8.40 16.50 -4 2 21 49.10 25.90 -4 2 21 31.00 25.50 -3 -2 21 233.58 32.60 -3 -2 21 222.18 34.40 -3 2 21 279.77 37.00 3 2 -21 345.37 54.19 -3 2 21 272.17 39.50 -2 -2 21 21.00 14.20 -2 -2 21 0.10 17.30 2 -2 -21 22.90 18.10 -2 2 21 34.80 19.70 -2 2 21 23.50 21.40 2 2 -21 25.60 56.89 16 -3 -21 50.89 18.90 -16 -3 21 70.79 25.50 -16 3 21 115.79 24.20 -16 3 21 86.79 34.20 -16 3 21 75.89 22.10 16 3 -21 96.79 26.40 16 3 -21 149.79 37.60 15 -3 -21 44.20 14.00 -15 -3 21 -8.70 29.40 -15 3 21 -32.70 31.10 15 3 -21 64.49 38.10 15 3 -21 38.20 22.40 -14 -3 21 21.50 31.00 14 -3 -21 52.19 12.10 -14 3 21 47.30 30.20 14 3 -21 16.90 33.50 -14 3 21 54.29 24.20 -13 -3 21 37.90 27.70 -13 3 21 -5.10 26.90 13 3 -21 13.40 31.30 -13 3 21 17.40 24.20 -12 -3 21 36.30 26.90 -12 3 21 75.69 28.80 12 3 -21 131.69 35.60 -12 3 21 -20.00 25.10 -11 -3 21 271.77 41.80 11 3 -21 259.47 45.30 -11 3 21 231.08 41.40 -11 3 21 202.88 39.90 -10 -3 21 163.28 35.40 -10 3 21 275.77 42.80 10 3 -21 233.68 44.10 -10 3 21 213.28 38.00 -9 -3 21 24.50 22.50 -9 -3 21 -16.10 25.80 -9 3 21 -67.09 20.20 9 3 -21 32.20 30.10 -9 3 21 18.10 19.20 -8 -3 21 35.90 21.70 -8 -3 21 6.10 27.10 -8 3 21 -45.10 19.10 8 3 -21 -26.90 26.00 -7 -3 21 3.40 28.60 -7 -3 21 29.20 32.10 -7 3 21 69.99 25.80 -7 3 21 -5.60 22.10 7 3 -21 19.30 32.00 -6 -3 21 176.28 35.70 -6 -3 21 213.18 32.70 6 3 -21 185.18 44.40 -6 3 21 266.17 49.50 -6 3 21 186.68 35.50 -5 -3 21 153.58 33.60 -5 -3 21 171.58 29.10 5 3 -21 177.08 40.70 -5 3 21 162.98 34.80 -5 3 21 214.58 35.00 -5 3 21 163.78 37.50 -4 -3 21 29.00 23.30 -4 -3 21 59.69 19.70 4 3 -21 56.29 33.50 -4 3 21 85.09 32.30 -4 3 21 132.99 36.80 -3 -3 21 94.99 21.50 -3 -3 21 120.89 25.20 -3 3 21 140.99 31.80 3 3 -21 21.90 35.80 3 3 -21 128.29 61.99 -3 3 21 174.58 40.60 -3 3 21 136.19 28.20 15 -4 -21 -11.40 12.90 -15 -4 21 -9.40 30.30 -15 -4 21 -34.90 28.70 15 4 -21 -5.00 33.30 -15 4 21 5.20 28.10 15 4 -21 -17.60 22.00 -15 4 21 8.40 18.50 -15 4 21 91.99 23.80 -14 -4 21 76.49 30.50 -14 -4 21 17.70 29.30 -14 4 21 80.09 22.60 14 4 -21 43.70 36.50 -14 4 21 90.29 26.20 -14 4 21 -24.30 33.50 -13 -4 21 54.09 29.00 -13 4 21 -17.20 28.10 -13 4 21 33.20 20.60 -13 4 21 -15.60 23.80 13 4 -21 5.40 31.60 -12 -4 21 47.20 29.50 -12 -4 21 8.40 13.50 -12 4 21 69.09 29.00 12 4 -21 16.30 31.10 -12 4 21 36.40 22.20 -12 4 21 76.09 30.80 -11 -4 21 156.88 34.80 11 4 -21 92.99 37.20 -11 4 21 124.99 29.10 -11 4 21 101.69 32.80 -11 4 21 133.59 32.80 -10 -4 21 19.40 24.60 -10 4 21 27.60 22.30 -10 4 21 -35.00 28.90 -10 4 21 58.79 27.20 10 4 -21 14.50 29.70 -9 -4 21 -18.50 22.10 9 4 -21 -5.90 28.00 -9 4 21 26.70 26.00 -9 4 21 -35.90 18.80 -9 4 21 38.30 22.20 9 4 -21 15.20 47.60 -8 -4 21 120.79 29.40 -8 -4 21 141.29 52.59 8 4 -21 196.48 96.79 -8 4 21 96.39 27.80 8 4 -21 131.99 39.40 -8 4 21 86.99 28.80 -7 -4 21 256.07 37.90 -7 -4 21 224.28 44.80 -7 4 21 193.28 37.20 7 4 -21 136.79 45.60 -7 4 21 227.78 41.30 -6 -4 21 -1.80 26.10 -6 -4 21 9.00 20.30 -6 4 21 10.80 25.70 -6 4 21 -33.20 21.10 6 4 -21 -19.60 28.60 -5 -4 21 -31.80 23.60 -5 -4 21 19.30 20.70 5 4 -21 -14.30 29.20 -5 4 21 16.10 23.70 -5 4 21 -34.10 20.80 -5 4 21 8.40 26.70 -4 -4 21 29.50 23.40 -4 -4 21 20.40 17.80 4 4 -21 -72.29 31.50 -4 4 21 52.79 25.10 -4 4 21 -4.60 28.00 -14 -5 21 9.90 24.20 -14 5 21 57.59 22.30 -13 -5 21 -3.50 24.00 -13 -5 21 -15.50 27.90 -13 5 21 21.00 20.60 -13 5 21 -38.90 47.00 -13 5 21 60.59 27.00 13 5 -21 -45.40 30.60 -12 -5 21 7.50 29.00 12 5 -21 30.20 34.60 -12 5 21 94.09 31.60 -12 5 21 63.89 29.10 -12 5 21 38.40 22.10 -11 -5 21 5.40 26.30 -11 5 21 -4.10 27.40 -11 5 21 45.40 23.30 -11 5 21 -30.40 25.00 11 5 -21 -11.70 29.10 -10 -5 21 0.10 26.20 -10 -5 21 7.20 21.60 10 5 -21 0.80 29.70 -10 5 21 -32.10 19.30 -10 5 21 6.70 28.50 -10 5 21 -5.60 21.40 -9 -5 21 99.49 31.60 -9 5 21 69.29 27.90 9 5 -21 133.89 39.00 -9 5 21 129.59 30.50 -9 5 21 97.79 28.80 -8 -5 21 32.40 25.50 -8 5 21 -7.70 19.40 -8 5 21 -0.70 20.80 8 5 -21 36.00 33.90 8 5 -21 46.80 64.09 -7 -5 21 10.20 23.30 7 5 -21 8.80 33.10 7 5 -21 40.60 75.39 -7 5 21 33.50 25.20 -7 5 21 5.30 23.30 -6 -5 21 25.80 30.50 -6 -5 21 7.10 27.10 6 5 -21 115.89 67.79 6 5 -21 -38.80 29.70 -6 5 21 62.39 27.80 -6 5 21 25.50 24.10 16 0 -22 -12.60 18.10 -16 0 22 -32.80 31.10 -16 0 22 -18.20 24.20 16 0 -22 -13.80 38.90 15 0 -22 -70.59 33.70 -15 0 22 4.70 27.20 -15 0 22 -11.80 30.70 15 0 -22 -18.90 16.70 -14 0 22 93.39 34.50 -14 0 22 10.20 28.70 14 0 -22 154.88 40.70 -13 0 22 33.10 29.30 -13 0 22 -10.10 26.50 -12 0 22 -0.40 25.40 -12 0 22 -35.60 22.50 -11 0 22 4.60 23.00 -10 0 22 232.38 39.70 -9 0 22 -4.50 20.70 -9 0 22 12.40 24.10 -8 0 22 9.50 27.60 -8 0 22 -80.09 17.80 -7 0 22 62.49 29.70 -7 0 22 -4.70 19.90 -6 0 22 55.69 23.90 -6 0 22 6.10 27.90 -5 0 22 18.40 25.70 -5 0 22 -10.60 19.80 -16 -1 22 5.40 27.90 16 -1 -22 25.50 17.80 -16 -1 22 -16.20 30.20 -16 1 22 -59.09 20.40 16 1 -22 42.10 42.30 -16 1 22 26.10 30.90 16 1 -22 -9.00 20.10 -15 -1 22 24.10 27.20 -15 -1 22 53.29 31.70 -15 1 22 35.00 31.60 15 1 -22 6.10 18.90 15 1 -22 2.00 33.50 -15 1 22 -53.99 22.50 -14 -1 22 -43.20 25.40 -14 -1 22 53.09 25.60 14 1 -22 -20.50 30.30 -14 1 22 13.60 29.40 -14 1 22 -18.10 25.50 -13 -1 22 -3.50 25.20 -13 1 22 -9.80 27.70 13 1 -22 -48.00 36.30 -13 1 22 58.99 29.10 -12 -1 22 79.89 29.70 -12 1 22 12.10 27.60 12 1 -22 102.19 37.50 -12 1 22 116.89 32.30 -11 -1 22 6.30 23.70 11 1 -22 47.20 33.80 -11 1 22 18.20 27.10 -11 1 22 49.00 25.00 -10 -1 22 26.20 23.90 -10 1 22 8.70 21.70 10 1 -22 83.39 35.80 -9 -1 22 9.50 25.00 -9 -1 22 12.60 20.60 9 1 -22 6.90 30.90 -9 1 22 22.20 21.80 -8 -1 22 5.90 42.30 -8 -1 22 13.60 21.10 -8 1 22 36.80 24.00 -8 1 22 -6.60 24.30 -7 -1 22 4.00 21.30 -7 -1 22 -2.50 34.90 -7 1 22 63.29 31.90 -7 1 22 38.60 25.20 -6 -1 22 81.29 29.40 -6 -1 22 -17.00 19.20 -6 1 22 2.10 22.20 -6 1 22 6.90 35.50 -5 -1 22 16.20 24.10 -5 -1 22 -17.30 18.30 -5 1 22 -24.10 20.60 -5 1 22 -22.70 25.70 15 -2 -22 7.30 13.60 -15 -2 22 3.90 29.50 -15 2 22 33.60 35.70 -15 2 22 -25.50 22.50 15 2 -22 16.60 34.00 -14 -2 22 85.89 33.20 14 2 -22 146.89 41.70 -14 2 22 75.79 31.90 -14 2 22 34.90 25.80 -13 -2 22 23.90 29.30 -13 2 22 78.09 29.00 -13 2 22 -9.40 25.40 13 2 -22 13.50 36.60 -12 -2 22 45.90 28.20 -12 2 22 75.59 28.00 12 2 -22 137.99 39.00 -12 2 22 75.39 31.00 -11 -2 22 52.59 25.90 -11 2 22 -47.40 21.20 -11 2 22 8.30 22.10 11 2 -22 16.50 32.70 -10 -2 22 34.60 25.30 -10 2 22 55.79 22.20 10 2 -22 82.79 34.30 -9 -2 22 61.29 26.20 -9 -2 22 93.49 26.90 9 2 -22 85.39 35.70 -9 2 22 0.30 19.60 -8 -2 22 -27.70 35.50 -8 -2 22 22.90 22.00 -8 2 22 -1.30 21.00 8 2 -22 -19.70 30.40 -7 -2 22 79.79 23.10 7 2 -22 49.70 33.30 -7 2 22 4.10 22.60 -7 2 22 14.30 24.80 -6 -2 22 144.89 35.70 -6 -2 22 144.79 30.60 -6 2 22 237.58 36.20 -6 2 22 248.28 43.60 6 2 -22 309.97 48.50 -5 -2 22 -29.80 16.60 -5 -2 22 7.50 25.60 -5 2 22 36.90 49.40 -5 2 22 -1.10 21.00 -14 -3 22 86.59 33.50 14 3 -22 57.29 36.40 -14 3 22 146.79 31.90 -13 -3 22 17.50 27.30 13 3 -22 22.20 33.60 -13 3 22 9.20 26.30 -13 3 22 68.89 27.70 -12 -3 22 52.29 27.70 -12 3 22 64.39 29.10 -12 3 22 42.10 26.80 12 3 -22 81.59 38.40 -11 -3 22 12.40 24.50 -11 3 22 12.50 23.20 11 3 -22 64.09 35.70 -11 3 22 37.60 26.40 -10 -3 22 24.30 24.80 10 3 -22 53.89 34.50 -10 3 22 11.30 22.20 -9 -3 22 82.29 29.40 -9 -3 22 198.18 33.90 -9 3 22 160.38 31.30 9 3 -22 143.79 39.60 -8 -3 22 16.70 46.60 -8 -3 22 14.00 22.10 8 3 -22 27.20 31.20 -8 3 22 57.19 25.10 -7 -3 22 77.29 25.20 -7 -3 22 24.40 34.10 -7 3 22 44.30 26.00 7 3 -22 2.60 31.70 -6 -3 22 -11.00 27.30 -6 -3 22 0.10 19.10 -6 3 22 -13.30 26.70 -6 3 22 25.70 23.70 6 3 -22 13.00 31.40 -6 3 22 -1.10 21.10 -12 -4 22 91.49 33.90 -12 4 22 78.89 25.60 -12 4 22 148.99 34.60 -12 4 22 96.99 31.80 12 4 -22 176.48 41.40 -11 -4 22 130.29 34.70 -11 4 22 107.09 32.30 11 4 -22 104.29 37.20 -11 4 22 157.18 34.60 -11 4 22 152.58 31.90 -10 -4 22 111.09 32.20 10 4 -22 167.68 40.90 -10 4 22 102.59 30.50 -10 4 22 116.09 32.40 -9 -4 22 -2.80 23.50 9 4 -22 -13.20 29.90 -9 4 22 -34.30 22.60 -9 4 22 6.40 20.10 -8 -4 22 146.19 33.90 -8 4 22 78.29 30.10 -12 0 23 19.80 26.90 -11 0 23 151.68 35.10 -10 0 23 24.70 23.20 -9 0 23 -18.00 20.00 -12 -1 23 -19.30 24.10 -12 1 23 17.80 27.20 12 1 -23 39.20 36.30 -11 -1 23 112.49 31.20 11 1 -23 152.38 45.10 -11 1 23 99.29 31.50 -10 -1 23 22.80 23.80 10 1 -23 22.10 36.60 -10 1 23 81.19 27.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 137 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 P1 P 0.34367(4) 0.51733(6) 0.66244(4) 0.01057(17) Uani 1 1 d . . . . . Si1 Si 0.32997(4) 0.69622(6) 0.63954(4) 0.00988(17) Uani 1 1 d . . . . . Si2 Si 0.43756(4) 0.78061(6) 0.74868(4) 0.01508(19) Uani 1 1 d . . . . . N2 N 0.31301(12) 0.77042(17) 0.54978(11) 0.0113(5) Uani 1 1 d D . . . . C1 C 0.30271(15) 0.4374(2) 0.56751(14) 0.0100(5) Uani 1 1 d . . . . . C2 C 0.35867(15) 0.3711(2) 0.55374(14) 0.0100(5) Uani 1 1 d . . . . . C3 C 0.34210(15) 0.3512(2) 0.47718(15) 0.0130(6) Uani 1 1 d . . . . . H3 H 0.380933 0.311806 0.468491 0.016 Uiso 1 1 calc R U . . . C4 C 0.27146(15) 0.3859(2) 0.41212(14) 0.0118(6) Uani 1 1 d . . . . . C5 C 0.21264(15) 0.4286(2) 0.42764(14) 0.0120(6) Uani 1 1 d . . . . . H5 H 0.161602 0.444821 0.384714 0.014 Uiso 1 1 calc R U . . . C6 C 0.22436(15) 0.4492(2) 0.50348(14) 0.0098(5) Uani 1 1 d . . . . . C7 C 0.43688(15) 0.3178(2) 0.61963(15) 0.0134(6) Uani 1 1 d . . . . . C8 C 0.42536(16) 0.2726(2) 0.68782(15) 0.0182(6) Uani 1 1 d . . . . . H8A H 0.415599 0.336991 0.714512 0.027 Uiso 1 1 calc R U . . . H8B H 0.473644 0.231523 0.724817 0.027 Uiso 1 1 calc R U . . . H8C H 0.379472 0.220295 0.667649 0.027 Uiso 1 1 calc R U . . . C9 C 0.50606(15) 0.4041(2) 0.64961(16) 0.0188(6) Uani 1 1 d . . . . . H9A H 0.493037 0.470132 0.672621 0.028 Uiso 1 1 calc R U . . . H9B H 0.514347 0.429776 0.605976 0.028 Uiso 1 1 calc R U . . . H9C H 0.554998 0.367518 0.689387 0.028 Uiso 1 1 calc R U . . . C10 C 0.46259(16) 0.2129(2) 0.58870(16) 0.0200(6) Uani 1 1 d . . . . . H10A H 0.507072 0.173881 0.632421 0.030 Uiso 1 1 calc R U . . . H10B H 0.479694 0.238139 0.550856 0.030 Uiso 1 1 calc R U . . . H10C H 0.417337 0.160010 0.563166 0.030 Uiso 1 1 calc R U . . . C11 C 0.26058(16) 0.3687(2) 0.32937(15) 0.0182(6) Uani 1 1 d . . . . . C12 C 0.32445(18) 0.4373(3) 0.32051(17) 0.0272(7) Uani 1 1 d . . . . . H12A H 0.318310 0.518902 0.328185 0.041 Uiso 1 1 calc R U . . . H12B H 0.318259 0.425259 0.268002 0.041 Uiso 1 1 calc R U . . . H12C H 0.377704 0.411537 0.359678 0.041 Uiso 1 1 calc R U . . . C13 C 0.2698(2) 0.2412(3) 0.31536(17) 0.0326(8) Uani 1 1 d . . . . . H13A H 0.227698 0.196949 0.318651 0.049 Uiso 1 1 calc R U . . . H13B H 0.322330 0.213998 0.355168 0.049 Uiso 1 1 calc R U . . . H13C H 0.265353 0.231537 0.263331 0.049 Uiso 1 1 calc R U . . . C14 C 0.17888(19) 0.4100(3) 0.26650(17) 0.0341(8) Uani 1 1 d . . . . . H14A H 0.136752 0.364350 0.268843 0.051 Uiso 1 1 calc R U . . . H14B H 0.175495 0.401197 0.214856 0.051 Uiso 1 1 calc R U . . . H14C H 0.171934 0.490836 0.275446 0.051 Uiso 1 1 calc R U . . . C15 C 0.14682(15) 0.4770(2) 0.50814(14) 0.0125(6) Uani 1 1 d . . . . . C16 C 0.08383(16) 0.3835(2) 0.46260(17) 0.0202(6) Uani 1 1 d . . . . . H16A H 0.104376 0.308513 0.486446 0.030 Uiso 1 1 calc R U . . . H16B H 0.073021 0.382545 0.408009 0.030 Uiso 1 1 calc R U . . . H16C H 0.034236 0.400161 0.464540 0.030 Uiso 1 1 calc R U . . . C17 C 0.11308(16) 0.5923(2) 0.47002(16) 0.0174(6) Uani 1 1 d . . . . . H17A H 0.151142 0.653123 0.499416 0.026 Uiso 1 1 calc R U . . . H17B H 0.062228 0.606241 0.470078 0.026 Uiso 1 1 calc R U . . . H17C H 0.104137 0.591718 0.416017 0.026 Uiso 1 1 calc R U . . . C18 C 0.15512(16) 0.4747(3) 0.59041(15) 0.0210(7) Uani 1 1 d . . . . . H18A H 0.189400 0.538127 0.621225 0.032 Uiso 1 1 calc R U . . . H18B H 0.179138 0.401812 0.615783 0.032 Uiso 1 1 calc R U . . . H18C H 0.102148 0.482549 0.586900 0.032 Uiso 1 1 calc R U . . . C19 C 0.44219(17) 0.7147(3) 0.83888(16) 0.0244(7) Uani 1 1 d . . . . . H19A H 0.489186 0.743978 0.885244 0.037 Uiso 1 1 calc R U . . . H19B H 0.446134 0.631252 0.836470 0.037 Uiso 1 1 calc R U . . . H19C H 0.393649 0.734553 0.842004 0.037 Uiso 1 1 calc R U . . . C20 C 0.4290(2) 0.9400(3) 0.75172(18) 0.0328(8) Uani 1 1 d . . . . . H20A H 0.480659 0.972114 0.789765 0.049 Uiso 1 1 calc R U . . . H20B H 0.388271 0.959447 0.767154 0.049 Uiso 1 1 calc R U . . . H20C H 0.413549 0.971884 0.699815 0.049 Uiso 1 1 calc R U . . . C21 C 0.53248(17) 0.7519(3) 0.74429(17) 0.0255(7) Uani 1 1 d . . . . . H21A H 0.578305 0.778082 0.792836 0.038 Uiso 1 1 calc R U . . . H21B H 0.531305 0.793026 0.699795 0.038 Uiso 1 1 calc R U . . . H21C H 0.537432 0.669450 0.737928 0.038 Uiso 1 1 calc R U . . . N1 N 0.24235(12) 0.79724(18) 0.60769(12) 0.0113(5) Uani 1 1 d D . . . . C22A C 0.19212(15) 0.8439(2) 0.64158(15) 0.0154(6) Uani 0.848(6) 1 d D . P A 1 C23A C 0.1988(3) 0.9731(3) 0.6526(3) 0.0254(10) Uani 0.848(6) 1 d D . P A 1 H23A H 0.174938 0.996265 0.685495 0.038 Uiso 0.848(6) 1 calc R U P A 1 H23B H 0.170368 1.010756 0.601567 0.038 Uiso 0.848(6) 1 calc R U P A 1 H23C H 0.255279 0.995472 0.678006 0.038 Uiso 0.848(6) 1 calc R U P A 1 C24A C 0.10348(19) 0.8117(4) 0.5900(2) 0.0267(10) Uani 0.848(6) 1 d D . P A 1 H24A H 0.071740 0.841783 0.613632 0.040 Uiso 0.848(6) 1 calc R U P A 1 H24B H 0.098224 0.728151 0.585875 0.040 Uiso 0.848(6) 1 calc R U P A 1 H24C H 0.084124 0.844767 0.537739 0.040 Uiso 0.848(6) 1 calc R U P A 1 C25A C 0.2218(2) 0.7858(3) 0.7210(2) 0.0205(9) Uani 0.848(6) 1 d D . P A 1 H25A H 0.186797 0.806531 0.743204 0.031 Uiso 0.848(6) 1 calc R U P A 1 H25B H 0.276557 0.811080 0.756330 0.031 Uiso 0.848(6) 1 calc R U P A 1 H25C H 0.221181 0.702502 0.714419 0.031 Uiso 0.848(6) 1 calc R U P A 1 C22B C 0.19212(15) 0.8439(2) 0.64158(15) 0.0154(6) Uani 0.152(6) 1 d D . P A 2 C23B C 0.2348(13) 0.9538(14) 0.6865(12) 0.0254(10) Uani 0.152(6) 1 d D . P A 2 H23D H 0.204130 0.988033 0.710012 0.038 Uiso 0.152(6) 1 calc R U P A 2 H23E H 0.288641 0.934403 0.727758 0.038 Uiso 0.152(6) 1 calc R U P A 2 H23F H 0.238634 1.008583 0.650217 0.038 Uiso 0.152(6) 1 calc R U P A 2 C24B C 0.1099(8) 0.878(2) 0.5756(9) 0.0267(10) Uani 0.152(6) 1 d D . P A 2 H24D H 0.077098 0.908084 0.597871 0.040 Uiso 0.152(6) 1 calc R U P A 2 H24E H 0.116189 0.936102 0.542760 0.040 Uiso 0.152(6) 1 calc R U P A 2 H24F H 0.083698 0.809925 0.543716 0.040 Uiso 0.152(6) 1 calc R U P A 2 C25B C 0.1877(13) 0.7512(15) 0.6927(11) 0.0205(9) Uani 0.152(6) 1 d D . P A 2 H25D H 0.155195 0.777567 0.716524 0.031 Uiso 0.152(6) 1 calc R U P A 2 H25E H 0.163156 0.682769 0.661117 0.031 Uiso 0.152(6) 1 calc R U P A 2 H25F H 0.241727 0.732740 0.733923 0.031 Uiso 0.152(6) 1 calc R U P A 2 C26 C 0.34821(16) 0.7696(2) 0.49615(15) 0.0153(6) Uani 1 1 d D . . . . C27 C 0.28361(19) 0.7495(3) 0.41211(15) 0.0320(8) Uani 1 1 d D . . . . H27A H 0.308599 0.740698 0.378401 0.048 Uiso 1 1 calc R U . . . H27B H 0.246992 0.815074 0.394268 0.048 Uiso 1 1 calc R U . . . H27C H 0.253704 0.679824 0.409611 0.048 Uiso 1 1 calc R U . . . C28 C 0.39259(19) 0.8816(2) 0.5029(2) 0.0304(8) Uani 1 1 d D . . . . H28A H 0.419216 0.877291 0.470442 0.046 Uiso 1 1 calc R U . . . H28B H 0.432657 0.894094 0.557607 0.046 Uiso 1 1 calc R U . . . H28C H 0.354374 0.945289 0.485089 0.046 Uiso 1 1 calc R U . . . C29 C 0.40654(17) 0.6691(2) 0.52137(16) 0.0217(7) Uani 1 1 d D . . . . H29A H 0.431331 0.664529 0.487268 0.033 Uiso 1 1 calc R U . . . H29B H 0.377607 0.597781 0.517445 0.033 Uiso 1 1 calc R U . . . H29C H 0.448146 0.680344 0.575606 0.033 Uiso 1 1 calc R U . . . C30 C 0.25443(15) 0.8351(2) 0.54969(14) 0.0113(6) Uani 1 1 d . . . . . C31 C 0.21280(15) 0.9327(2) 0.49645(14) 0.0138(6) Uani 1 1 d . . . . . C32 C 0.14029(17) 0.9160(2) 0.42935(16) 0.0234(7) Uani 1 1 d . . . . . H32 H 0.117364 0.841600 0.416662 0.028 Uiso 1 1 calc R U . . . C33 C 0.10141(19) 1.0077(2) 0.38093(17) 0.0292(7) Uani 1 1 d . . . . . H33 H 0.051932 0.995987 0.334902 0.035 Uiso 1 1 calc R U . . . C34 C 0.13412(18) 1.1158(2) 0.39921(16) 0.0246(7) Uani 1 1 d . . . . . H34 H 0.107420 1.178460 0.365662 0.030 Uiso 1 1 calc R U . . . C35 C 0.20588(17) 1.1332(2) 0.46642(16) 0.0209(7) Uani 1 1 d . . . . . H35 H 0.227996 1.207995 0.479514 0.025 Uiso 1 1 calc R U . . . C36 C 0.24551(16) 1.0417(2) 0.51464(15) 0.0158(6) Uani 1 1 d . . . . . H36 H 0.295256 1.053581 0.560318 0.019 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 P1 0.0114(4) 0.0115(4) 0.0072(3) 0.0001(3) 0.0031(3) 0.0009(3) Si1 0.0095(4) 0.0109(4) 0.0081(4) -0.0008(3) 0.0033(3) -0.0004(3) Si2 0.0133(4) 0.0136(4) 0.0121(4) -0.0020(3) 0.0009(3) -0.0018(3) N2 0.0127(12) 0.0114(12) 0.0108(11) 0.0012(9) 0.0064(10) 0.0015(9) C1 0.0127(14) 0.0093(13) 0.0080(13) 0.0028(10) 0.0048(11) -0.0010(11) C2 0.0092(13) 0.0092(14) 0.0119(13) -0.0001(10) 0.0052(11) -0.0039(10) C3 0.0093(13) 0.0128(14) 0.0185(14) -0.0024(11) 0.0079(12) -0.0008(11) C4 0.0129(14) 0.0120(14) 0.0094(13) -0.0036(10) 0.0043(12) -0.0054(11) C5 0.0075(13) 0.0119(14) 0.0111(13) 0.0029(10) 0.0001(11) -0.0021(11) C6 0.0115(14) 0.0056(13) 0.0130(13) 0.0029(10) 0.0064(11) 0.0001(10) C7 0.0083(13) 0.0153(14) 0.0141(14) -0.0024(11) 0.0034(11) 0.0027(11) C8 0.0163(15) 0.0177(15) 0.0165(14) 0.0052(11) 0.0044(12) 0.0076(12) C9 0.0107(14) 0.0210(16) 0.0197(15) -0.0037(12) 0.0032(12) -0.0013(12) C10 0.0152(15) 0.0200(16) 0.0213(15) -0.0014(12) 0.0059(13) 0.0035(12) C11 0.0178(15) 0.0250(17) 0.0103(14) -0.0037(11) 0.0054(12) -0.0048(12) C12 0.0353(19) 0.0342(18) 0.0188(16) -0.0012(13) 0.0183(15) -0.0055(15) C13 0.048(2) 0.0300(19) 0.0203(17) -0.0106(14) 0.0169(16) -0.0054(16) C14 0.0304(19) 0.056(2) 0.0130(16) -0.0032(14) 0.0080(14) -0.0005(17) C15 0.0092(13) 0.0136(14) 0.0134(14) 0.0013(11) 0.0043(11) 0.0013(11) C16 0.0114(14) 0.0187(16) 0.0309(17) -0.0024(12) 0.0104(13) -0.0033(12) C17 0.0120(14) 0.0176(15) 0.0214(15) 0.0027(12) 0.0069(12) 0.0024(12) C18 0.0106(14) 0.0345(18) 0.0204(15) 0.0039(13) 0.0093(13) 0.0015(13) C19 0.0200(16) 0.0319(18) 0.0151(15) -0.0052(13) 0.0033(13) -0.0060(14) C20 0.0318(19) 0.0211(17) 0.0251(17) -0.0041(14) -0.0030(15) -0.0020(14) C21 0.0182(16) 0.0316(18) 0.0196(16) -0.0015(13) 0.0033(13) -0.0069(13) N1 0.0123(11) 0.0122(12) 0.0095(11) -0.0012(9) 0.0051(9) 0.0019(9) C22A 0.0166(14) 0.0173(14) 0.0170(14) -0.0011(11) 0.0118(12) 0.0057(11) C23A 0.034(3) 0.0216(18) 0.031(2) -0.0006(15) 0.024(2) 0.0090(16) C24A 0.0169(17) 0.038(3) 0.0278(19) -0.0030(18) 0.0128(15) 0.0061(17) C25A 0.023(2) 0.023(2) 0.0201(19) -0.0006(15) 0.0139(17) 0.0012(16) C22B 0.0166(14) 0.0173(14) 0.0170(14) -0.0011(11) 0.0118(12) 0.0057(11) C23B 0.034(3) 0.0216(18) 0.031(2) -0.0006(15) 0.024(2) 0.0090(16) C24B 0.0169(17) 0.038(3) 0.0278(19) -0.0030(18) 0.0128(15) 0.0061(17) C25B 0.023(2) 0.023(2) 0.0201(19) -0.0006(15) 0.0139(17) 0.0012(16) C26 0.0240(16) 0.0122(14) 0.0153(14) 0.0025(11) 0.0138(13) 0.0011(12) C27 0.043(2) 0.042(2) 0.0127(16) 0.0015(14) 0.0142(15) 0.0064(16) C28 0.042(2) 0.0163(16) 0.053(2) -0.0002(14) 0.0387(18) 0.0001(14) C29 0.0300(17) 0.0197(16) 0.0259(16) 0.0024(12) 0.0218(14) 0.0048(13) C30 0.0121(14) 0.0087(13) 0.0094(13) -0.0038(10) 0.0022(11) -0.0028(11) C31 0.0158(15) 0.0118(14) 0.0134(14) 0.0010(11) 0.0066(12) 0.0015(11) C32 0.0255(17) 0.0123(15) 0.0195(16) -0.0027(12) 0.0001(14) -0.0021(12) C33 0.0285(18) 0.0203(17) 0.0196(16) 0.0001(13) -0.0042(14) -0.0011(14) C34 0.0294(18) 0.0174(16) 0.0208(16) 0.0072(12) 0.0069(14) 0.0057(13) C35 0.0238(17) 0.0112(15) 0.0266(16) 0.0023(12) 0.0110(14) -0.0018(12) C36 0.0150(14) 0.0171(16) 0.0148(14) -0.0007(11) 0.0066(12) -0.0015(12) 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' P P 0.1023 0.0942 '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 C1 P1 Si1 109.30(8) . . ? N2 Si1 N1 70.39(9) . . ? N2 Si1 P1 127.74(7) . . ? N1 Si1 P1 133.12(8) . . ? N2 Si1 C30 35.48(9) . . ? N1 Si1 C30 35.04(9) . . ? P1 Si1 C30 144.76(7) . . ? N2 Si1 Si2 110.16(8) . . ? N1 Si1 Si2 106.67(7) . . ? P1 Si1 Si2 104.80(4) . . ? C30 Si1 Si2 110.41(7) . . ? C20 Si2 C21 106.22(15) . . ? C20 Si2 C19 110.12(14) . . ? C21 Si2 C19 110.49(14) . . ? C20 Si2 Si1 113.19(10) . . ? C21 Si2 Si1 109.04(10) . . ? C19 Si2 Si1 107.78(10) . . ? C30 N2 C26 130.8(2) . . ? C30 N2 Si1 92.15(15) . . ? C26 N2 Si1 137.06(17) . . ? C6 C1 C2 116.6(2) . . ? C6 C1 P1 125.83(19) . . ? C2 C1 P1 116.94(18) . . ? C3 C2 C1 118.6(2) . . ? C3 C2 C7 117.2(2) . . ? C1 C2 C7 124.2(2) . . ? C2 C3 C4 123.6(2) . . ? C5 C4 C3 115.8(2) . . ? C5 C4 C11 123.8(2) . . ? C3 C4 C11 120.3(2) . . ? C4 C5 C6 123.4(2) . . ? C5 C6 C1 118.7(2) . . ? C5 C6 C15 114.6(2) . . ? C1 C6 C15 126.6(2) . . ? C9 C7 C8 110.2(2) . . ? C9 C7 C10 107.2(2) . . ? C8 C7 C10 105.4(2) . . ? C9 C7 C2 111.1(2) . . ? C8 C7 C2 112.0(2) . . ? C10 C7 C2 110.6(2) . . ? C14 C11 C12 107.7(2) . . ? C14 C11 C4 112.1(2) . . ? C12 C11 C4 109.3(2) . . ? C14 C11 C13 108.8(2) . . ? C12 C11 C13 108.8(2) . . ? C4 C11 C13 110.0(2) . . ? C17 C15 C18 109.5(2) . . ? C17 C15 C16 108.2(2) . . ? C18 C15 C16 104.6(2) . . ? C17 C15 C6 110.4(2) . . ? C18 C15 C6 115.3(2) . . ? C16 C15 C6 108.4(2) . . ? C30 N1 C22B 131.0(2) . . ? C30 N1 C22A 131.0(2) . . ? C30 N1 Si1 90.27(16) . . ? C22B N1 Si1 136.94(16) . . ? C22A N1 Si1 136.94(16) . . ? N1 C22A C23A 113.3(2) . . ? N1 C22A C25A 106.0(2) . . ? C23A C22A C25A 109.4(2) . . ? N1 C22A C24A 110.7(2) . . ? C23A C22A C24A 109.0(3) . . ? C25A C22A C24A 108.2(3) . . ? N1 C22B C25B 106.1(8) . . ? N1 C22B C24B 109.6(7) . . ? C25B C22B C24B 112.6(10) . . ? N1 C22B C23B 106.1(8) . . ? C25B C22B C23B 113.8(10) . . ? C24B C22B C23B 108.3(10) . . ? N2 C26 C27 110.6(2) . . ? N2 C26 C29 106.3(2) . . ? C27 C26 C29 108.5(2) . . ? N2 C26 C28 110.4(2) . . ? C27 C26 C28 110.8(2) . . ? C29 C26 C28 110.1(2) . . ? N1 C30 N2 106.8(2) . . ? N1 C30 C31 126.5(2) . . ? N2 C30 C31 126.6(2) . . ? N1 C30 Si1 54.69(13) . . ? N2 C30 Si1 52.37(12) . . ? C31 C30 Si1 174.08(19) . . ? C36 C31 C32 119.5(2) . . ? C36 C31 C30 120.0(2) . . ? C32 C31 C30 120.5(2) . . ? C33 C32 C31 120.0(3) . . ? C34 C33 C32 120.3(3) . . ? C33 C34 C35 120.0(3) . . ? C34 C35 C36 120.1(3) . . ? C35 C36 C31 120.1(3) . . ? 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 P1 C1 1.874(2) . ? P1 Si1 2.1250(10) . ? Si1 N2 1.833(2) . ? Si1 N1 1.888(2) . ? Si1 C30 2.313(3) . ? Si1 Si2 2.3501(12) . ? Si2 C20 1.871(3) . ? Si2 C21 1.875(3) . ? Si2 C19 1.877(3) . ? N2 C30 1.344(3) . ? N2 C26 1.482(3) . ? C1 C6 1.422(3) . ? C1 C2 1.439(3) . ? C2 C3 1.386(3) . ? C2 C7 1.557(3) . ? C3 C4 1.396(4) . ? C4 C5 1.381(4) . ? C4 C11 1.534(3) . ? C5 C6 1.403(3) . ? C6 C15 1.552(3) . ? C7 C9 1.534(4) . ? C7 C8 1.535(4) . ? C7 C10 1.542(4) . ? C11 C14 1.526(4) . ? C11 C12 1.530(4) . ? C11 C13 1.538(4) . ? C15 C17 1.523(4) . ? C15 C18 1.530(3) . ? C15 C16 1.549(4) . ? N1 C30 1.328(3) . ? N1 C22B 1.496(3) . ? N1 C22A 1.496(3) . ? C22A C23A 1.519(4) . ? C22A C25A 1.527(4) . ? C22A C24A 1.541(4) . ? C22B C25B 1.498(11) . ? C22B C24B 1.527(11) . ? C22B C23B 1.546(12) . ? C26 C27 1.524(4) . ? C26 C29 1.526(4) . ? C26 C28 1.527(4) . ? C30 C31 1.489(4) . ? C31 C36 1.385(4) . ? C31 C32 1.388(4) . ? C32 C33 1.384(4) . ? C33 C34 1.376(4) . ? C34 C35 1.383(4) . ? C35 C36 1.384(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 N1 Si1 N2 C30 3.98(14) . . . . ? P1 Si1 N2 C30 133.90(13) . . . . ? Si2 Si1 N2 C30 -97.18(14) . . . . ? N1 Si1 N2 C26 -178.2(3) . . . . ? P1 Si1 N2 C26 -48.3(3) . . . . ? C30 Si1 N2 C26 177.8(3) . . . . ? Si2 Si1 N2 C26 80.6(2) . . . . ? Si1 P1 C1 C6 -54.5(2) . . . . ? Si1 P1 C1 C2 115.92(18) . . . . ? C6 C1 C2 C3 18.1(3) . . . . ? P1 C1 C2 C3 -153.27(19) . . . . ? C6 C1 C2 C7 -160.9(2) . . . . ? P1 C1 C2 C7 27.7(3) . . . . ? C1 C2 C3 C4 -4.2(4) . . . . ? C7 C2 C3 C4 174.9(2) . . . . ? C2 C3 C4 C5 -8.5(4) . . . . ? C2 C3 C4 C11 175.3(2) . . . . ? C3 C4 C5 C6 7.1(4) . . . . ? C11 C4 C5 C6 -176.8(2) . . . . ? C4 C5 C6 C1 7.0(4) . . . . ? C4 C5 C6 C15 -170.0(2) . . . . ? C2 C1 C6 C5 -19.4(3) . . . . ? P1 C1 C6 C5 151.1(2) . . . . ? C2 C1 C6 C15 157.2(2) . . . . ? P1 C1 C6 C15 -32.4(4) . . . . ? C3 C2 C7 C9 94.8(3) . . . . ? C1 C2 C7 C9 -86.2(3) . . . . ? C3 C2 C7 C8 -141.4(2) . . . . ? C1 C2 C7 C8 37.6(3) . . . . ? C3 C2 C7 C10 -24.2(3) . . . . ? C1 C2 C7 C10 154.8(2) . . . . ? C5 C4 C11 C14 2.9(4) . . . . ? C3 C4 C11 C14 178.9(3) . . . . ? C5 C4 C11 C12 122.3(3) . . . . ? C3 C4 C11 C12 -61.8(3) . . . . ? C5 C4 C11 C13 -118.3(3) . . . . ? C3 C4 C11 C13 57.7(3) . . . . ? C5 C6 C15 C17 -67.6(3) . . . . ? C1 C6 C15 C17 115.7(3) . . . . ? C5 C6 C15 C18 167.6(2) . . . . ? C1 C6 C15 C18 -9.1(4) . . . . ? C5 C6 C15 C16 50.7(3) . . . . ? C1 C6 C15 C16 -125.9(3) . . . . ? N2 Si1 N1 C30 -4.03(14) . . . . ? P1 Si1 N1 C30 -127.84(14) . . . . ? Si2 Si1 N1 C30 101.94(14) . . . . ? N2 Si1 N1 C22B -169.0(3) . . . . ? P1 Si1 N1 C22B 67.2(3) . . . . ? C30 Si1 N1 C22B -165.0(3) . . . . ? Si2 Si1 N1 C22B -63.0(3) . . . . ? N2 Si1 N1 C22A -169.0(3) . . . . ? P1 Si1 N1 C22A 67.2(3) . . . . ? C30 Si1 N1 C22A -165.0(3) . . . . ? Si2 Si1 N1 C22A -63.0(3) . . . . ? C30 N1 C22A C23A -43.1(4) . . . . ? Si1 N1 C22A C23A 116.8(3) . . . . ? C30 N1 C22A C25A -163.1(3) . . . . ? Si1 N1 C22A C25A -3.2(4) . . . . ? C30 N1 C22A C24A 79.7(4) . . . . ? Si1 N1 C22A C24A -120.4(3) . . . . ? C30 N1 C22B C25B 167.4(10) . . . . ? Si1 N1 C22B C25B -32.6(10) . . . . ? C30 N1 C22B C24B 45.6(11) . . . . ? Si1 N1 C22B C24B -154.5(10) . . . . ? C30 N1 C22B C23B -71.1(10) . . . . ? Si1 N1 C22B C23B 88.8(10) . . . . ? C30 N2 C26 C27 -56.7(3) . . . . ? Si1 N2 C26 C27 126.2(2) . . . . ? C30 N2 C26 C29 -174.3(3) . . . . ? Si1 N2 C26 C29 8.6(3) . . . . ? C30 N2 C26 C28 66.3(3) . . . . ? Si1 N2 C26 C28 -110.8(3) . . . . ? C22B N1 C30 N2 171.9(2) . . . . ? C22A N1 C30 N2 171.9(2) . . . . ? Si1 N1 C30 N2 5.41(19) . . . . ? C22B N1 C30 C31 -6.4(4) . . . . ? C22A N1 C30 C31 -6.4(4) . . . . ? Si1 N1 C30 C31 -172.8(2) . . . . ? C22B N1 C30 Si1 166.4(3) . . . . ? C22A N1 C30 Si1 166.4(3) . . . . ? C26 N2 C30 N1 176.4(2) . . . . ? Si1 N2 C30 N1 -5.6(2) . . . . ? C26 N2 C30 C31 -5.3(4) . . . . ? Si1 N2 C30 C31 172.7(2) . . . . ? C26 N2 C30 Si1 -178.0(3) . . . . ? N1 C30 C31 C36 92.4(3) . . . . ? N2 C30 C31 C36 -85.6(3) . . . . ? N1 C30 C31 C32 -86.2(3) . . . . ? N2 C30 C31 C32 95.9(3) . . . . ? C36 C31 C32 C33 0.3(4) . . . . ? C30 C31 C32 C33 178.9(3) . . . . ? C31 C32 C33 C34 -0.3(5) . . . . ? C32 C33 C34 C35 -0.4(5) . . . . ? C33 C34 C35 C36 1.1(4) . . . . ? C34 C35 C36 C31 -1.1(4) . . . . ? C32 C31 C36 C35 0.4(4) . . . . ? C30 C31 C36 C35 -178.2(2) . . . . ?