#------------------------------------------------------------------------------ #$Date: 2024-10-24 01:05:55 +0300 (Thu, 24 Oct 2024) $ #$Revision: 295595 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572925.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_1572925 loop_ _publ_author_name 'Li, Ke' 'Yoshida, Satoshi' 'Yakushiji, Ryo' 'Liu, Xingchi' 'Ge, Chang' 'Xu, Zhuofan' 'Ni, Yong' 'Ma, Xiaonan' 'Wu, Jishan' 'Sato, Sota' 'Sun, Zhe' _publ_section_title ; Molecular Cylinders with Donor--Acceptor Structure and Swinging Motion ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05849F _journal_year 2024 _chemical_formula_moiety 'C249.824 H256.256 N8 Si4, 6(C6 H14)' _chemical_formula_sum 'C285.82 H340.26 N8 Si4' _chemical_formula_weight 4000.16 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-10-16 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-10-16 deposited with the CCDC. 2024-10-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.54(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 19.117(16) _cell_length_b 19.984(10) _cell_length_c 32.685(17) _cell_measurement_reflns_used 15887 _cell_measurement_temperature 95(2) _cell_measurement_theta_max 27.800 _cell_measurement_theta_min 1.382 _cell_volume 12189(14) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection 'KEK UGUIS' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 95.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'PAD EIGER X 16M(Dectris)' _diffrn_measurement_method 'oscillation method \w scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.900 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_unetI/netI 0.0223 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 147481 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.377 _diffrn_reflns_theta_max 25.377 _diffrn_reflns_theta_min 1.382 _diffrn_source 'KEK PF BL-17A' _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.694 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 2010)' _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.090 _exptl_crystal_description plate _exptl_crystal_F_000 4334 _exptl_crystal_size_max 0.01 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.337 _refine_diff_density_min -0.211 _refine_diff_density_rms 0.052 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1822 _refine_ls_number_reflns 11009 _refine_ls_number_restraints 1343 _refine_ls_restrained_S_all 1.139 _refine_ls_R_factor_all 0.1282 _refine_ls_R_factor_gt 0.0928 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2595 _refine_ls_wR_factor_ref 0.3038 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6677 _reflns_number_total 11009 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05849f2.cif _cod_data_source_block sy202_1_plate_a _cod_original_cell_volume 12189(13) _cod_database_code 1572925 _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 0.999 _shelx_estimated_absorpt_t_min 0.999 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C1A-C2A = C2A-C3A = C3A-C4A = C4A-C5A = C5A-C6A 1.52 with sigma of 0.02 C2A-C13A = C13A-C14A = C14A-C15A = C15A-C16A 1.52 with sigma of 0.02 C3B-C4B = C4B-C5B = C5B-C6B 1.52 with sigma of 0.02 C3B-C14B = C14B-C15B = C15B-C16B 1.52 with sigma of 0.02 C2C-C3C = C3C-C4C = C4C-C5C = C5C-C6C 1.52 with sigma of 0.02 C2C-C13C = C13C-C14C = C14C-C15C = C15C-C16C 1.52 with sigma of 0.02 C3D-C4D = C4D-C5D = C5D-C6D 1.52 with sigma of 0.02 C3D-C14D = C14D-C15D = C15D-C16D 1.52 with sigma of 0.02 C1E-C2E = C2E-C3E = C3E-C4E = C4E-C5E = C5E-C6E 1.52 with sigma of 0.02 C1E-C12E = C12E-C13E = C13E-C14E = C14E-C15E = C15E-C16E 1.52 with sigma of 0.02 C2F-C3F = C3F-C4F = C4F-C5F = C5F-C6F 1.52 with sigma of 0.02 C2F-C13F = C13F-C14F = C14F-C15F = C15F-C16F 1.52 with sigma of 0.02 C1H-C2H = C2H-C3H = C3H-C4H = C4H-C5H = C5H-C6H 1.52 with sigma of 0.02 C1I-C2I = C2I-C3I = C3I-C4I = C4I-C5I = C5I-C6I 1.52 with sigma of 0.02 C1J-C2J = C2J-C3J = C3J-C4J = C4J-C5J = C5J-C6J 1.52 with sigma of 0.02 C1K-C2K = C2K-C3K = C3K-C4K = C4K-C5K = C5K-C6K 1.52 with sigma of 0.02 C1L-C2L = C2L-C3L = C3L-C4L = C4L-C5L = C5L-C6L 1.52 with sigma of 0.02 C1M-C2M = C2M-C3M = C3M-C4M = C4M-C5M = C5M-C6M 1.52 with sigma of 0.02 C1N-C2N = C2N-C3N = C3N-C4N = C4N-C5N = C5N-C6N 1.52 with sigma of 0.02 C1O-C2O = C2O-C3O = C3O-C4O = C4O-C5O = C5O-C6O 1.52 with sigma of 0.02 C1A-C13A 2.6 with sigma of 0.04 C2B-C4B 2.6 with sigma of 0.04 C14C-C16C 2.6 with sigma of 0.04 C14D-C16D 2.6 with sigma of 0.01 C1E-C13E = C12E-C14E = C13E-C15E = C14E-C16E 2.6 with sigma of 0.01 C4F-C6F 2.6 with sigma of 0.04 C14F-C16F 2.6 with sigma of 0.04 C1H-C3H = C2H-C4H = C3H-C5H = C4H-C6H 2.6 with sigma of 0.04 C1I-C3I = C2I-C4I = C3I-C5I = C4I-C6I 2.6 with sigma of 0.04 C1J-C3J = C2J-C4J = C3J-C5J = C4J-C6J 2.6 with sigma of 0.04 C1K-C3K = C2K-C4K = C3K-C5K = C4K-C6K 2.6 with sigma of 0.04 C1L-C3L = C2L-C4L = C3L-C5L = C4L-C6L 2.6 with sigma of 0.04 C1M-C3M = C2M-C4M = C3M-C5M = C4M-C6M 2.6 with sigma of 0.04 C1N-C3N = C2N-C4N = C3N-C5N = C4N-C6N 2.6 with sigma of 0.04 C1O-C3O = C2O-C4O = C3O-C5O = C4O-C6O 2.6 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C13A \\sim C14A \\sim C15A \\sim C16A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C14B \\sim C15B \\sim C16B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1C \\sim C2C \\sim C3C \\sim C4C \\sim C5C \\sim C6C \\sim C13C \\sim C14C \\sim C15C \\sim C16C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1D \\sim C2D \\sim C3D \\sim C4D \\sim C5D \\sim C6D \\sim C14D \\sim C15D \\sim C16D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E \\sim C12E \\sim C13E \\sim C14E \\sim C15E \\sim C16E \\sim C1H \\sim C2H \\sim C3H \\sim C4H \\sim C5H \\sim C6H \\sim C1I \\sim C2I \\sim C3I \\sim C4I \\sim C5I \\sim C6I \\sim C1J \\sim C2J \\sim C3J \\sim C4J \\sim C5J \\sim C6J \\sim C1K \\sim C2K \\sim C3K \\sim C4K \\sim C5K \\sim C6K \\sim C1L \\sim C2L \\sim C3L \\sim C4L \\sim C5L \\sim C6L \\sim C1M \\sim C2M \\sim C3M \\sim C4M \\sim C5M \\sim C6M \\sim C1N \\sim C2N \\sim C3N \\sim C4N \\sim C5N \\sim C6N \\sim C1O \\sim C2O \\sim C3O \\sim C4O \\sim C5O \\sim C6O: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C1F \\sim C2F \\sim C3F \\sim C4F \\sim C5F \\sim C6F \\sim C13F \\sim C14F \\sim C15F \\sim C16F: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Others 1*[Sof(H1EC)+Sof(H1ED)+Sof(H1EA)+Sof(H1EB)+Sof(C2E)+Sof(H2EA)+Sof(H2EB)+ Sof(C3E)+Sof(H3EA)+Sof(H3EB)+Sof(C4E)+Sof(H4EA)+Sof(H4EB)+Sof(C5E)+Sof(H5EA)+ Sof(H5EB)+Sof(C6E)+Sof(H6EA)+Sof(H6EB)+Sof(H6EC)+Sof(C12E)+Sof(H12A)+Sof(H12B)+ Sof(C13E)+Sof(H13E)+Sof(H13F)+Sof(C14E)+Sof(H14I)+Sof(H14J)+Sof(C15E)+ Sof(H15I)+Sof(H15J)+Sof(C16E)+Sof(H16M)+Sof(H16N)+Sof(H16O)+Sof(C1H)+Sof(H1HA)+ Sof(H1HB)+Sof(H1HC)+Sof(C2H)+Sof(H2HA)+Sof(H2HB)+Sof(C3H)+Sof(H3HA)+Sof(H3HB)+ Sof(C4H)+Sof(H4HA)+Sof(H4HB)+Sof(C5H)+Sof(H5HA)+Sof(H5HB)+Sof(C6H)+Sof(H6HA)+ Sof(H6HB)+Sof(H6HC)+Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(H1IC)+Sof(C2I)+Sof(H2IA)+ Sof(H2IB)+Sof(C3I)+Sof(H3IA)+Sof(H3IB)+Sof(C4I)+Sof(H4IA)+Sof(H4IB)+Sof(C5I)+ Sof(H5IA)+Sof(H5IB)+Sof(C6I)+Sof(H6IA)+Sof(H6IB)+Sof(H6IC)+Sof(C1J)+Sof(H1JA)+ Sof(H1JB)+Sof(H1JC)+Sof(C2J)+Sof(H2JA)+Sof(H2JB)+Sof(C3J)+Sof(H3JA)+Sof(H3JB)+ Sof(C4J)+Sof(H4JA)+Sof(H4JB)+Sof(C5J)+Sof(H5JA)+Sof(H5JB)+Sof(C6J)+Sof(H6JA)+ Sof(H6JB)+Sof(H6JC)+Sof(C1N)+Sof(H1NA)+Sof(H1NB)+Sof(H1NC)+Sof(C2N)+Sof(H2NA)+ Sof(H2NB)+Sof(C3N)+Sof(H3NA)+Sof(H3NB)+Sof(C4N)+Sof(H4NA)+Sof(H4NB)+Sof(C5N)+ Sof(H5NA)+Sof(H5NB)+Sof(C6N)+Sof(H6NA)+Sof(H6NB)+Sof(H6NC)+Sof(C1O)+Sof(H1OA)+ Sof(H1OB)+Sof(H1OC)+Sof(C2O)+Sof(H2OA)+Sof(H2OB)+Sof(C3O)+Sof(H3OA)+Sof(H3OB)+ Sof(C4O)+Sof(H4OA)+Sof(H4OB)+Sof(C5O)+Sof(H5OA)+Sof(H5OB)+Sof(C6O)+Sof(H6OA)+ Sof(H6OB)+Sof(H6OC)]+1*[Sof(C1K)+Sof(H1KA)+Sof(H1KB)+Sof(H1KC)+Sof(C2K)+ Sof(H2KA)+Sof(H2KB)+Sof(C3K)+Sof(H3KA)+Sof(H3KB)+Sof(C4K)+Sof(H4KA)+Sof(H4KB)+ Sof(C5K)+Sof(H5KA)+Sof(H5KB)+Sof(C6K)+Sof(H6KA)+Sof(H6KB)+Sof(H6KC)]-1* [Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(H2AD)+Sof(C3A)+Sof(H3AA)+Sof(H3AB)+Sof(C4A)+ Sof(H4AA)+Sof(H4AB)+Sof(C5A)+Sof(H5AA)+Sof(H5AB)+Sof(C6A)+Sof(H6AA)+Sof(H6AB)+ Sof(H6AC)+Sof(C13A)+Sof(H13A)+Sof(H13B)+Sof(C14A)+Sof(H14A)+Sof(H14B)+ Sof(C15A)+Sof(H15A)+Sof(H15B)+Sof(C16A)+Sof(H16A)+Sof(H16B)+Sof(H16C)]=0 with esd of 0 -1*[Sof(H1EC)+Sof(H1ED)+Sof(H1EA)+Sof(H1EB)+Sof(C2E)+Sof(H2EA)+Sof(H2EB)+ Sof(C3E)+Sof(H3EA)+Sof(H3EB)+Sof(C4E)+Sof(H4EA)+Sof(H4EB)+Sof(C5E)+Sof(H5EA)+ Sof(H5EB)+Sof(C6E)+Sof(H6EA)+Sof(H6EB)+Sof(H6EC)+Sof(C12E)+Sof(H12A)+Sof(H12B)+ Sof(C13E)+Sof(H13E)+Sof(H13F)+Sof(C14E)+Sof(H14I)+Sof(H14J)+Sof(C15E)+ Sof(H15I)+Sof(H15J)+Sof(C16E)+Sof(H16M)+Sof(H16N)+Sof(H16O)+Sof(C1H)+Sof(H1HA)+ Sof(H1HB)+Sof(H1HC)+Sof(C2H)+Sof(H2HA)+Sof(H2HB)+Sof(C3H)+Sof(H3HA)+Sof(H3HB)+ Sof(C4H)+Sof(H4HA)+Sof(H4HB)+Sof(C5H)+Sof(H5HA)+Sof(H5HB)+Sof(C6H)+Sof(H6HA)+ Sof(H6HB)+Sof(H6HC)+Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(H1IC)+Sof(C2I)+Sof(H2IA)+ Sof(H2IB)+Sof(C3I)+Sof(H3IA)+Sof(H3IB)+Sof(C4I)+Sof(H4IA)+Sof(H4IB)+Sof(C5I)+ Sof(H5IA)+Sof(H5IB)+Sof(C6I)+Sof(H6IA)+Sof(H6IB)+Sof(H6IC)+Sof(C1J)+Sof(H1JA)+ Sof(H1JB)+Sof(H1JC)+Sof(C2J)+Sof(H2JA)+Sof(H2JB)+Sof(C3J)+Sof(H3JA)+Sof(H3JB)+ Sof(C4J)+Sof(H4JA)+Sof(H4JB)+Sof(C5J)+Sof(H5JA)+Sof(H5JB)+Sof(C6J)+Sof(H6JA)+ Sof(H6JB)+Sof(H6JC)+Sof(C1N)+Sof(H1NA)+Sof(H1NB)+Sof(H1NC)+Sof(C2N)+Sof(H2NA)+ Sof(H2NB)+Sof(C3N)+Sof(H3NA)+Sof(H3NB)+Sof(C4N)+Sof(H4NA)+Sof(H4NB)+Sof(C5N)+ Sof(H5NA)+Sof(H5NB)+Sof(C6N)+Sof(H6NA)+Sof(H6NB)+Sof(H6NC)+Sof(C1O)+Sof(H1OA)+ Sof(H1OB)+Sof(H1OC)+Sof(C2O)+Sof(H2OA)+Sof(H2OB)+Sof(C3O)+Sof(H3OA)+Sof(H3OB)+ Sof(C4O)+Sof(H4OA)+Sof(H4OB)+Sof(C5O)+Sof(H5OA)+Sof(H5OB)+Sof(C6O)+Sof(H6OA)+ Sof(H6OB)+Sof(H6OC)]+1*[Sof(C1L)+Sof(H1LA)+Sof(H1LB)+Sof(H1LC)+Sof(C2L)+ Sof(H2LA)+Sof(H2LB)+Sof(C3L)+Sof(H3LA)+Sof(H3LB)+Sof(C4L)+Sof(H4LA)+Sof(H4LB)+ Sof(C5L)+Sof(H5LA)+Sof(H5LB)+Sof(C6L)+Sof(H6LA)+Sof(H6LB)+Sof(H6LC)]+1* [Sof(C1M)+Sof(H1MA)+Sof(H1MB)+Sof(H1MC)+Sof(C2M)+Sof(H2MA)+Sof(H2MB)+Sof(C3M)+ Sof(H3MA)+Sof(H3MB)+Sof(C4M)+Sof(H4MA)+Sof(H4MB)+Sof(C5M)+Sof(H5MA)+Sof(H5MB)+ Sof(C6M)+Sof(H6MA)+Sof(H6MB)+Sof(H6MC)]=0 with esd of 0 Sof(H3DC)=Sof(H3DD)=Sof(C14D)=Sof(H14G)=Sof(H14H)=Sof(C15D)=Sof(H15G)= Sof(H15H)=Sof(C16D)=Sof(H16J)=Sof(H16K)=Sof(H16L)=1-FVAR(1) Sof(H3DA)=Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(C5D)=Sof(H5DA)=Sof(H5DB)= Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(H6DC)=FVAR(1) Sof(H2FC)=Sof(H2FD)=Sof(C13F)=Sof(H13G)=Sof(H13H)=Sof(C14F)=Sof(H14K)= Sof(H14L)=Sof(C15F)=Sof(H15K)=Sof(H15L)=Sof(C16F)=Sof(H16P)=Sof(H16Q)= Sof(H16R)=1-FVAR(2) Sof(H2FA)=Sof(H2FB)=Sof(C3F)=Sof(H3FA)=Sof(H3FB)=Sof(C4F)=Sof(H4FA)=Sof(H4FB)= Sof(C5F)=Sof(H5FA)=Sof(H5FB)=Sof(C6F)=Sof(H6FA)=Sof(H6FB)=Sof(H6FC)=FVAR(2) Sof(H1EA)=Sof(H1EB)=Sof(C12E)=Sof(H12A)=Sof(H12B)=Sof(C13E)=Sof(H13E)= Sof(H13F)=Sof(C14E)=Sof(H14I)=Sof(H14J)=Sof(C15E)=Sof(H15I)=Sof(H15J)= Sof(C16E)=Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)= Sof(C2H)=Sof(H2HA)=Sof(H2HB)=Sof(C3H)=Sof(H3HA)=Sof(H3HB)=Sof(C4H)=Sof(H4HA)= Sof(H4HB)=Sof(C5H)=Sof(H5HA)=Sof(H5HB)=Sof(C6H)=Sof(H6HA)=Sof(H6HB)=Sof(H6HC)= Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C2J)=Sof(H2JA)=Sof(H2JB)=Sof(C3J)= Sof(H3JA)=Sof(H3JB)=Sof(C4J)=Sof(H4JA)=Sof(H4JB)=Sof(C5J)=Sof(H5JA)=Sof(H5JB)= Sof(C6J)=Sof(H6JA)=Sof(H6JB)=Sof(H6JC)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)= Sof(C2N)=Sof(H2NA)=Sof(H2NB)=Sof(C3N)=Sof(H3NA)=Sof(H3NB)=Sof(C4N)=Sof(H4NA)= Sof(H4NB)=Sof(C5N)=Sof(H5NA)=Sof(H5NB)=Sof(C6N)=Sof(H6NA)=Sof(H6NB)=Sof(H6NC)= 1-FVAR(3) Sof(H1EC)=Sof(H1ED)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(C3E)=Sof(H3EA)=Sof(H3EB)= Sof(C4E)=Sof(H4EA)=Sof(H4EB)=Sof(C5E)=Sof(H5EA)=Sof(H5EB)=Sof(C6E)=Sof(H6EA)= Sof(H6EB)=Sof(H6EC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=Sof(C2I)=Sof(H2IA)= Sof(H2IB)=Sof(C3I)=Sof(H3IA)=Sof(H3IB)=Sof(C4I)=Sof(H4IA)=Sof(H4IB)=Sof(C5I)= Sof(H5IA)=Sof(H5IB)=Sof(C6I)=Sof(H6IA)=Sof(H6IB)=Sof(H6IC)=Sof(C1O)=Sof(H1OA)= Sof(H1OB)=Sof(H1OC)=Sof(C2O)=Sof(H2OA)=Sof(H2OB)=Sof(C3O)=Sof(H3OA)=Sof(H3OB)= Sof(C4O)=Sof(H4OA)=Sof(H4OB)=Sof(C5O)=Sof(H5OA)=Sof(H5OB)=Sof(C6O)=Sof(H6OA)= Sof(H6OB)=Sof(H6OC)=FVAR(3) Sof(H2CC)=Sof(H2CD)=Sof(C13C)=Sof(H13C)=Sof(H13D)=Sof(C14C)=Sof(H14E)= Sof(H14F)=Sof(C15C)=Sof(H15E)=Sof(H15F)=Sof(C16C)=Sof(H16G)=Sof(H16H)= Sof(H16I)=1-FVAR(4) Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)= Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(H6CC)=FVAR(4) Sof(H3BC)=Sof(H3BD)=Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)= Sof(H15D)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(5) Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)= Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=FVAR(5) Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=Sof(C2K)=Sof(H2KA)=Sof(H2KB)=Sof(C3K)= Sof(H3KA)=Sof(H3KB)=Sof(C4K)=Sof(H4KA)=Sof(H4KB)=Sof(C5K)=Sof(H5KA)=Sof(H5KB)= Sof(C6K)=Sof(H6KA)=Sof(H6KB)=Sof(H6KC)=FVAR(6) Sof(H2AC)=Sof(H2AD)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)= Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)= Sof(H16C)=1-FVAR(7) Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)= Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=FVAR(7) Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C2L)=Sof(H2LA)=Sof(H2LB)=Sof(C3L)= Sof(H3LA)=Sof(H3LB)=Sof(C4L)=Sof(H4LA)=Sof(H4LB)=Sof(C5L)=Sof(H5LA)=Sof(H5LB)= Sof(C6L)=Sof(H6LA)=Sof(H6LB)=Sof(H6LC)=FVAR(8) Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=Sof(C2M)=Sof(H2MA)=Sof(H2MB)=Sof(C3M)= Sof(H3MA)=Sof(H3MB)=Sof(C4M)=Sof(H4MA)=Sof(H4MB)=Sof(C5M)=Sof(H5MA)=Sof(H5MB)= Sof(C6M)=Sof(H6MA)=Sof(H6MB)=Sof(H6MC)=FVAR(9) 5.a Secondary CH2 refined with riding coordinates: C1A(H1AA,H1AB), C2A(H2AA,H2AB), C2A(H2AC,H2AD), C3A(H3AA,H3AB), C4A(H4AA, H4AB), C5A(H5AA,H5AB), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C3B(H3BC,H3BD), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C14B(H14C,H14D), C15B(H15C,H15D), C1C(H1CA,H1CB), C2C(H2CA, H2CB), C2C(H2CC,H2CD), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C13C(H13C,H13D), C14C(H14E,H14F), C15C(H15E,H15F), C1D(H1DA,H1DB), C2D(H2DA, H2DB), C3D(H3DA,H3DB), C3D(H3DC,H3DD), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C14D(H14G,H14H), C15D(H15G,H15H), C1E(H1EC,H1ED), C1E(H1EA,H1EB), C2E(H2EA, H2EB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C5E(H5EA,H5EB), C12E(H12A,H12B), C13E(H13E,H13F), C14E(H14I,H14J), C15E(H15I,H15J), C1F(H1FA,H1FB), C2F(H2FA, H2FB), C2F(H2FC,H2FD), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C5F(H5FA,H5FB), C13F(H13G,H13H), C14F(H14K,H14L), C15F(H15K,H15L), C2H(H2HA,H2HB), C3H(H3HA, H3HB), C4H(H4HA,H4HB), C5H(H5HA,H5HB), C2I(H2IA,H2IB), C3I(H3IA,H3IB), C4I(H4IA,H4IB), C5I(H5IA,H5IB), C2J(H2JA,H2JB), C3J(H3JA,H3JB), C4J(H4JA,H4JB), C5J(H5JA,H5JB), C2K(H2KA,H2KB), C3K(H3KA,H3KB), C4K(H4KA,H4KB), C5K(H5KA, H5KB), C2L(H2LA,H2LB), C3L(H3LA,H3LB), C4L(H4LA,H4LB), C5L(H5LA,H5LB), C2M(H2MA,H2MB), C3M(H3MA,H3MB), C4M(H4MA,H4MB), C5M(H5MA,H5MB), C2N(H2NA,H2NB), C3N(H3NA,H3NB), C4N(H4NA,H4NB), C5N(H5NA,H5NB), C2O(H2OA,H2OB), C3O(H3OA, H3OB), C4O(H4OA,H4OB), C5O(H5OA,H5OB) 5.b Me refined with riding coordinates: C6A(H6AA,H6AB,H6AC), C16A(H16A,H16B,H16C), C6B(H6BA,H6BB,H6BC), C16B(H16D, H16E,H16F), C6C(H6CA,H6CB,H6CC), C16C(H16G,H16H,H16I), C6D(H6DA,H6DB,H6DC), C16D(H16J,H16K,H16L), C16E(H16M,H16N,H16O), C6F(H6FA,H6FB,H6FC), C16F(H16P, H16Q,H16R), C1H(H1HA,H1HB,H1HC), C6H(H6HA,H6HB,H6HC), C1I(H1IA,H1IB,H1IC), C6I(H6IA,H6IB,H6IC), C1J(H1JA,H1JB,H1JC), C6J(H6JA,H6JB,H6JC), C1K(H1KA,H1KB, H1KC), C6K(H6KA,H6KB,H6KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C6M(H6MA, H6MB,H6MC), C1N(H1NA,H1NB,H1NC), C6N(H6NA,H6NB,H6NC), C1O(H1OA,H1OB,H1OC) 5.c Aromatic/amide H refined with riding coordinates: C1(H1), C3(H3), C8(H8), C9(H9), C14(H14), C16(H16), C21(H21), C22(H22), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C84(H84), C85(H85), C87(H87), C88(H88) 5.d Idealised Me refined as rotating group: C6E(H6EA,H6EB,H6EC), C6L(H6LA,H6LB,H6LC), C6O(H6OA,H6OB,H6OC) ; _shelx_res_file ; TITL SY202_1_plate_a.res in P2(1)/c sy202_1_plate_a.res created by SHELXL-2018/3 at 10:15:03 on 16-Oct-2024 REM Yadorkari-X generated REM SPGR P21/c monoclinic CELL 0.9 19.117 19.984 32.685 90 102.538 90 ZERR 2 0.016 0.0095 0.017 0 0.028 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N Si DISP C 0.0048 0.0027 20.1721 DISP H 0 0 0.6333 DISP N 0.0088 0.0056 36.7987 DISP Si 0.1113 0.1142 628.3532 UNIT 571.65 680.52 16 8 SIMU C1A > C16A DFIX 1.52 C1A C2A C2A C3A C3A C4A C4A C5A C5A C6A DFIX 1.52 C2A C13A C13A C14A C14A C15A C15A C16A DANG 2.6 C1A C13A SIMU C1B > C16B DFIX 1.52 C3B C4B C4B C5B C5B C6B DFIX 1.52 C3B C14B C14B C15B C15B C16B DANG 2.6 C2B C4B SIMU C1C > C16C DFIX 1.52 C2C C3C C3C C4C C4C C5C C5C C6C DFIX 1.52 C2C C13C C13C C14C C14C C15C C15C C16C DANG 2.6 C14C C16C SIMU C1D > C16D DFIX 1.52 C3D C4D C4D C5D C5D C6D DFIX 1.52 C3D C14D C14D C15D C15D C16D DANG 2.6 0.01 C14D C16D SIMU C1E > C16E C1H > C6O DFIX 1.52 C1E C2E C2E C3E C3E C4E C4E C5E C5E C6E DFIX 1.52 C1E C12E C12E C13E C13E C14E C14E C15E C15E C16E DANG 2.6 0.01 C1E C13E C12E C14E C13E C15E C14E C16E SIMU C1F > C16F DFIX 1.52 C2F C3F C3F C4F C4F C5F C5F C6F DFIX 1.52 C2F C13F C13F C14F C14F C15F C15F C16F DANG 2.6 C4F C6F DANG 2.6 C14F C16F DFIX 1.52 C1H C2H C2H C3H C3H C4H C4H C5H C5H C6H DANG 2.6 C1H C3H C2H C4H C3H C5H C4H C6H DFIX 1.52 C1I C2I C2I C3I C3I C4I C4I C5I C5I C6I DANG 2.6 C1I C3I C2I C4I C3I C5I C4I C6I DFIX 1.52 C1J C2J C2J C3J C3J C4J C4J C5J C5J C6J DANG 2.6 C1J C3J C2J C4J C3J C5J C4J C6J DFIX 1.52 C1K C2K C2K C3K C3K C4K C4K C5K C5K C6K DANG 2.6 C1K C3K C2K C4K C3K C5K C4K C6K DFIX 1.52 C1L C2L C2L C3L C3L C4L C4L C5L C5L C6L DANG 2.6 C1L C3L C2L C4L C3L C5L C4L C6L DFIX 1.52 C1M C2M C2M C3M C3M C4M C4M C5M C5M C6M DANG 2.6 C1M C3M C2M C4M C3M C5M C4M C6M DFIX 1.52 C1N C2N C2N C3N C3N C4N C4N C5N C5N C6N DANG 2.6 C1N C3N C2N C4N C3N C5N C4N C6N DFIX 1.52 C1O C2O C2O C3O C3O C4O C4O C5O C5O C6O DANG 2.6 C1O C3O C2O C4O C3O C5O C4O C6O SUMP 0 0 1 4 1 7 -1 8 SUMP 0 0 -1 4 1 9 1 10 L.S. 30 PLAN 36 SIZE 0.01 0.01 0.01 TEMP -178 CONF BOND $H MORE -1 fmap 2 acta SHEL 999 1.05 OMIT -4 1 9 REM REM REM WGHT 0.200000 FVAR 0.25138 0.56068 0.57478 0.57883 0.67449 0.57269 0.15199 FVAR 0.73083 0.25143 0.32740 C1 1 0.662687 0.742687 0.764417 11.00000 0.14361 0.15246 = 0.09166 0.00648 0.03145 0.00405 AFIX 43 H1 2 0.655563 0.729167 0.791079 11.00000 -1.20000 AFIX 0 C2 1 0.613770 0.788915 0.741015 11.00000 0.14737 0.14908 = 0.09365 0.01066 0.02983 0.00964 C3 1 0.625124 0.804652 0.701537 11.00000 0.13953 0.15569 = 0.09078 0.01463 0.02039 0.01028 AFIX 43 H3 2 0.593029 0.834600 0.684281 11.00000 -1.20000 AFIX 0 C4 1 0.682443 0.777790 0.686273 11.00000 0.13561 0.14263 = 0.08831 -0.00180 0.03429 0.00443 C5 1 0.690313 0.793499 0.643474 11.00000 0.15572 0.13119 = 0.08706 -0.00055 0.02555 -0.00752 N1 3 0.639457 0.829715 0.619322 11.00000 0.15700 0.14290 = 0.07986 0.00345 0.02438 0.00609 C6 1 0.646004 0.840425 0.579167 11.00000 0.15561 0.13031 = 0.09858 0.00702 0.02774 0.00756 C7 1 0.590864 0.875894 0.551397 11.00000 0.16658 0.13130 = 0.09231 0.00593 0.03476 0.00638 C8 1 0.603720 0.891822 0.512513 11.00000 0.18722 0.14181 = 0.10014 0.01175 0.03326 0.01762 AFIX 43 H8 2 0.569830 0.918761 0.494099 11.00000 -1.20000 AFIX 0 C9 1 0.664587 0.869875 0.499209 11.00000 0.18763 0.14249 = 0.09408 0.00670 0.03809 0.01013 AFIX 43 H9 2 0.671387 0.884198 0.472631 11.00000 -1.20000 AFIX 0 C10 1 0.714863 0.828603 0.522839 11.00000 0.18029 0.14372 = 0.09237 0.00842 0.03772 -0.00149 C11 1 0.706187 0.816228 0.565073 11.00000 0.16086 0.14074 = 0.09101 0.00545 0.02916 0.00717 N2 3 0.758345 0.779505 0.590385 11.00000 0.16385 0.14742 = 0.09133 -0.00258 0.04104 0.00453 C12 1 0.751272 0.767454 0.629429 11.00000 0.15681 0.14042 = 0.09407 -0.00522 0.04426 0.00243 C13 1 0.803479 0.726616 0.656333 11.00000 0.15480 0.12949 = 0.09245 0.00737 0.03038 0.01431 C14 1 0.864777 0.705381 0.643946 11.00000 0.16382 0.14458 = 0.11601 0.00641 0.05426 0.02446 AFIX 43 H14 2 0.872611 0.720214 0.617691 11.00000 -1.20000 AFIX 0 C15 1 0.915328 0.663346 0.668214 11.00000 0.18126 0.13349 = 0.13314 0.00533 0.06463 0.01304 C16 1 0.901578 0.643372 0.706818 11.00000 0.15770 0.12872 = 0.11292 0.00813 0.04406 0.01005 AFIX 43 H16 2 0.934400 0.614076 0.724130 11.00000 -1.20000 AFIX 0 C17 1 0.841696 0.664917 0.720597 11.00000 0.13357 0.11940 = 0.09918 0.00008 0.03255 0.00142 C18 1 0.830120 0.643521 0.761650 11.00000 0.12196 0.12396 = 0.09855 -0.00437 0.02507 0.00297 N3 3 0.875161 0.600228 0.783758 11.00000 0.12814 0.12345 = 0.10433 -0.00160 0.02028 0.00037 C19 1 0.863009 0.580062 0.821216 11.00000 0.14100 0.13700 = 0.08730 0.00023 0.01585 -0.00076 C20 1 0.908354 0.529159 0.843993 11.00000 0.14193 0.14389 = 0.10345 0.00142 0.01245 0.00560 C21 1 0.894769 0.511002 0.881889 11.00000 0.16121 0.16711 = 0.09953 0.00789 0.02280 0.02095 AFIX 43 H21 2 0.926924 0.481116 0.899156 11.00000 -1.20000 AFIX 0 C22 1 0.835766 0.534501 0.896211 11.00000 0.16111 0.16403 = 0.09477 0.00833 0.02466 0.02091 AFIX 43 H22 2 0.829647 0.520159 0.922924 11.00000 -1.20000 AFIX 0 C23 1 0.785972 0.577527 0.873427 11.00000 0.17066 0.15041 = 0.08452 0.00058 0.02403 0.01560 C24 1 0.802370 0.603749 0.835340 11.00000 0.13847 0.13292 = 0.09222 0.00033 0.01790 0.01125 N4 3 0.757092 0.648311 0.812339 11.00000 0.13969 0.13787 = 0.08008 -0.00380 0.02067 -0.00088 C25 1 0.770479 0.668135 0.776027 11.00000 0.13107 0.12730 = 0.08296 -0.00193 0.01717 0.00147 C26 1 0.721051 0.715736 0.750465 11.00000 0.12741 0.13963 = 0.08102 -0.00053 0.02296 0.00270 C27 1 0.731405 0.734013 0.711128 11.00000 0.12863 0.12688 = 0.09174 -0.00185 0.02493 0.00913 C28 1 0.792715 0.708329 0.696559 11.00000 0.13695 0.12151 = 0.09596 -0.00260 0.02789 0.00077 C29 1 0.518011 0.884913 0.558556 11.00000 0.16298 0.13864 = 0.08559 -0.00177 0.01865 0.00250 C30 1 0.485089 0.835329 0.579063 11.00000 0.15971 0.16010 = 0.09459 0.01293 0.02841 0.00818 AFIX 43 H30 2 0.513539 0.802675 0.596179 11.00000 -1.20000 AFIX 0 C31 1 0.412098 0.834724 0.574085 11.00000 0.17020 0.16045 = 0.08946 0.01541 0.02551 0.00769 AFIX 43 H31 2 0.390779 0.801155 0.587973 11.00000 -1.20000 AFIX 0 C32 1 0.367719 0.881714 0.549300 11.00000 0.15529 0.15691 = 0.08910 -0.00545 0.01895 -0.00499 C33 1 0.402735 0.935582 0.534108 11.00000 0.18292 0.13632 = 0.09356 0.00099 0.02906 0.01479 AFIX 43 H33 2 0.374786 0.971480 0.520146 11.00000 -1.20000 AFIX 0 C34 1 0.475838 0.937685 0.538882 11.00000 0.16751 0.15288 = 0.09783 0.00016 0.02715 0.00206 AFIX 43 H34 2 0.497761 0.975070 0.528795 11.00000 -1.20000 AFIX 0 C35 1 0.290627 0.869113 0.534532 11.00000 0.17329 0.14492 = 0.09277 0.00551 0.02858 0.00203 C36 1 0.265290 0.802870 0.529619 11.00000 0.17717 0.16791 = 0.11353 0.01842 0.00172 -0.00451 AFIX 43 H36 2 0.295347 0.767804 0.542957 11.00000 -1.20000 AFIX 0 C37 1 0.199106 0.787269 0.506382 11.00000 0.18319 0.17400 = 0.12585 0.01817 0.01677 -0.01550 AFIX 43 H37 2 0.183897 0.741903 0.504288 11.00000 -1.20000 AFIX 0 C38 1 0.153340 0.836676 0.485638 11.00000 0.16159 0.16658 = 0.10137 0.00256 0.02558 -0.00236 C39 1 0.174529 0.902846 0.493141 11.00000 0.15995 0.16768 = 0.11592 -0.01397 0.03073 0.00194 AFIX 43 H39 2 0.142251 0.937645 0.481795 11.00000 -1.20000 AFIX 0 C40 1 0.241642 0.919305 0.516786 11.00000 0.17160 0.14879 = 0.10606 -0.01116 0.03070 0.00262 AFIX 43 H40 2 0.254771 0.965034 0.521077 11.00000 -1.20000 AFIX 0 C41 1 0.092797 0.814331 0.452513 11.00000 0.15023 0.16027 = 0.11959 -0.00551 0.03159 -0.00165 C42 1 0.055872 0.754739 0.454573 11.00000 0.15803 0.18848 = 0.11286 0.00566 0.03031 -0.01008 AFIX 43 H42 2 0.058475 0.734454 0.481148 11.00000 -1.20000 AFIX 0 C43 1 0.016378 0.724695 0.420005 11.00000 0.15645 0.16874 = 0.11439 0.01361 0.03193 -0.00702 AFIX 43 H43 2 -0.007965 0.684049 0.422747 11.00000 -1.20000 AFIX 0 C44 1 0.011154 0.753046 0.380302 11.00000 0.14183 0.15472 = 0.11854 -0.00184 0.02707 0.01130 C45 1 0.040368 0.817363 0.379346 11.00000 0.18039 0.12742 = 0.11708 0.00219 0.02003 0.00850 AFIX 43 H45 2 0.031811 0.840259 0.353260 11.00000 -1.20000 AFIX 0 C46 1 0.079987 0.848779 0.413308 11.00000 0.17639 0.14500 = 0.10709 -0.00345 0.02224 0.00154 AFIX 43 H46 2 0.098669 0.892365 0.411115 11.00000 -1.20000 AFIX 0 C47 1 -0.012516 0.713385 0.341219 11.00000 0.13919 0.12251 = 0.12620 0.00178 0.03236 0.01124 C48 1 -0.004723 0.643563 0.343011 11.00000 0.15009 0.15730 = 0.11541 0.01077 0.02778 0.00570 AFIX 43 H48 2 0.005536 0.622262 0.369628 11.00000 -1.20000 AFIX 0 C49 1 -0.011481 0.604568 0.307257 11.00000 0.15272 0.14107 = 0.12420 0.01273 0.03072 0.00451 AFIX 43 H49 2 -0.005866 0.557390 0.309537 11.00000 -1.20000 AFIX 0 C50 1 -0.026531 0.634976 0.268048 11.00000 0.13737 0.12974 = 0.11981 -0.00875 0.02792 -0.00076 C51 1 -0.039904 0.703448 0.265943 11.00000 0.13917 0.13317 = 0.11973 0.00579 0.02194 0.01116 AFIX 43 H51 2 -0.054010 0.724475 0.239360 11.00000 -1.20000 AFIX 0 C52 1 -0.032911 0.741573 0.302225 11.00000 0.14900 0.13520 = 0.11201 0.00148 0.01555 0.00730 AFIX 43 H52 2 -0.042496 0.788227 0.299913 11.00000 -1.20000 AFIX 0 C53 1 -0.014390 0.595048 0.231658 11.00000 0.13541 0.13218 = 0.12555 0.00868 0.02203 0.00636 C54 1 -0.030750 0.525874 0.227457 11.00000 0.13592 0.13980 = 0.13345 -0.00908 0.02757 0.00330 AFIX 43 H54 2 -0.061875 0.506697 0.243292 11.00000 -1.20000 AFIX 0 C55 1 -0.001922 0.485527 0.200478 11.00000 0.14419 0.12768 = 0.13262 -0.00892 0.01433 0.00152 AFIX 43 H55 2 -0.013320 0.439214 0.198226 11.00000 -1.20000 AFIX 0 C56 1 0.043743 0.512854 0.176671 11.00000 0.14570 0.14510 = 0.10980 0.00820 0.03009 0.01052 C57 1 0.052133 0.582022 0.178014 11.00000 0.15777 0.13349 = 0.11887 0.00773 0.02734 0.00476 AFIX 43 H57 2 0.078485 0.602376 0.159829 11.00000 -1.20000 AFIX 0 C58 1 0.023845 0.622250 0.204598 11.00000 0.16096 0.13579 = 0.11413 0.00841 0.03714 0.01076 AFIX 43 H58 2 0.030818 0.669296 0.204241 11.00000 -1.20000 AFIX 0 C59 1 0.712328 0.583847 0.880402 11.00000 0.15405 0.17537 = 0.07706 0.01622 0.03044 0.02434 C60 1 0.676721 0.522816 0.884671 11.00000 0.16341 0.17034 = 0.10506 0.03408 0.04146 0.02515 AFIX 43 H60 2 0.703959 0.482926 0.890980 11.00000 -1.20000 AFIX 0 C61 1 0.604667 0.520361 0.879924 11.00000 0.17355 0.17737 = 0.11307 0.03940 0.04971 0.02222 AFIX 43 H61 2 0.582450 0.478497 0.882462 11.00000 -1.20000 AFIX 0 C62 1 0.561640 0.578024 0.871332 11.00000 0.15714 0.17161 = 0.09322 0.01958 0.03944 0.00802 C63 1 0.598921 0.640032 0.873589 11.00000 0.15371 0.17384 = 0.08417 0.00568 0.03868 0.02406 AFIX 43 H63 2 0.572682 0.680603 0.872508 11.00000 -1.20000 AFIX 0 C64 1 0.670835 0.642739 0.877240 11.00000 0.16273 0.16226 = 0.07832 0.00446 0.03108 0.01524 AFIX 43 H64 2 0.693697 0.685022 0.877676 11.00000 -1.20000 AFIX 0 C65 1 0.485138 0.571109 0.854625 11.00000 0.17215 0.15808 = 0.09403 0.01405 0.04967 0.01292 C66 1 0.448082 0.512760 0.859745 11.00000 0.17851 0.16862 = 0.10556 0.01758 0.04619 0.00138 AFIX 43 H66 2 0.468100 0.482740 0.881710 11.00000 -1.20000 AFIX 0 C67 1 0.383377 0.497551 0.833852 11.00000 0.18053 0.15145 = 0.11049 0.00413 0.06556 0.00339 AFIX 43 H67 2 0.359961 0.457060 0.838169 11.00000 -1.20000 AFIX 0 C68 1 0.351203 0.540018 0.801404 11.00000 0.16610 0.15678 = 0.10247 0.00486 0.05383 0.00411 C69 1 0.385266 0.602187 0.800261 11.00000 0.17798 0.14630 = 0.11844 0.01271 0.05905 0.02332 AFIX 43 H69 2 0.362126 0.634931 0.780908 11.00000 -1.20000 AFIX 0 C70 1 0.450619 0.618024 0.825838 11.00000 0.16452 0.16195 = 0.10949 -0.00619 0.04090 0.00430 AFIX 43 H70 2 0.471763 0.660564 0.823773 11.00000 -1.20000 AFIX 0 C71 1 0.294623 0.514659 0.767777 11.00000 0.16031 0.15646 = 0.10008 0.00083 0.04939 0.00208 C72 1 0.249687 0.460533 0.772049 11.00000 0.16381 0.17647 = 0.10789 0.00008 0.05588 0.00469 AFIX 43 H72 2 0.247647 0.446207 0.799479 11.00000 -1.20000 AFIX 0 C73 1 0.209128 0.427827 0.738842 11.00000 0.17030 0.17529 = 0.11095 -0.00448 0.06386 0.00439 AFIX 43 H73 2 0.181413 0.390143 0.743294 11.00000 -1.20000 AFIX 0 C74 1 0.208139 0.449559 0.698161 11.00000 0.15041 0.16083 = 0.10125 -0.00311 0.04876 0.01451 C75 1 0.248041 0.508179 0.694323 11.00000 0.17539 0.14734 = 0.13296 0.00785 0.06305 0.01456 AFIX 43 H75 2 0.246236 0.525807 0.667120 11.00000 -1.20000 AFIX 0 C76 1 0.288932 0.540384 0.728009 11.00000 0.16720 0.14885 = 0.11660 -0.00878 0.04562 -0.00614 AFIX 43 H76 2 0.313427 0.580435 0.724078 11.00000 -1.20000 AFIX 0 C77 1 0.179522 0.406789 0.661216 11.00000 0.13952 0.15778 = 0.11308 0.01271 0.05287 0.01829 C78 1 0.186644 0.336082 0.663556 11.00000 0.14383 0.15825 = 0.11422 0.02200 0.04758 0.01678 AFIX 43 H78 2 0.197424 0.315151 0.690285 11.00000 -1.20000 AFIX 0 C79 1 0.178377 0.297226 0.628266 11.00000 0.14547 0.15176 = 0.09791 0.01109 0.04547 0.01073 AFIX 43 H79 2 0.184282 0.250121 0.631001 11.00000 -1.20000 AFIX 0 C80 1 0.161620 0.325481 0.588861 11.00000 0.14271 0.15165 = 0.10366 0.00997 0.04518 0.01362 C81 1 0.146716 0.394923 0.586117 11.00000 0.14523 0.16490 = 0.10513 0.01216 0.03512 0.02807 AFIX 43 H81 2 0.130464 0.414791 0.559332 11.00000 -1.20000 AFIX 0 C82 1 0.155299 0.434465 0.621577 11.00000 0.14461 0.15586 = 0.11472 0.01304 0.04409 0.01431 AFIX 43 H82 2 0.144582 0.480886 0.618870 11.00000 -1.20000 AFIX 0 C83 1 0.172306 0.285042 0.552810 11.00000 0.14769 0.14489 = 0.09653 0.01502 0.03380 0.00486 C84 1 0.170317 0.215328 0.553423 11.00000 0.15776 0.16509 = 0.09748 0.00590 0.04262 -0.01299 AFIX 43 H84 2 0.147586 0.193301 0.572786 11.00000 -1.20000 AFIX 0 C85 1 0.201000 0.177381 0.526208 11.00000 0.17655 0.14914 = 0.08940 0.01508 0.03279 -0.01196 AFIX 43 H85 2 0.199745 0.129929 0.527635 11.00000 -1.20000 AFIX 0 C86 1 0.233397 0.208008 0.497019 11.00000 0.16829 0.14725 = 0.08753 -0.00140 0.03453 0.00409 C87 1 0.227049 0.278398 0.493353 11.00000 0.17453 0.13978 = 0.10204 0.01747 0.04171 0.00547 AFIX 43 H87 2 0.243056 0.300354 0.471280 11.00000 -1.20000 AFIX 0 C88 1 0.198215 0.315901 0.521016 11.00000 0.18163 0.14216 = 0.09052 0.01124 0.04077 0.02054 AFIX 43 H88 2 0.196044 0.363230 0.518316 11.00000 -1.20000 AFIX 0 SI1 4 0.536591 0.824254 0.760965 11.00000 0.14913 0.18276 = 0.12485 0.03567 0.05099 0.02396 C1A 1 0.460541 0.765143 0.744237 11.00000 0.17463 0.26817 = 0.12423 0.06705 0.03607 0.01642 AFIX 23 H1AA 2 0.475199 0.720586 0.756357 11.00000 -1.20000 H1AB 2 0.419841 0.780534 0.756066 11.00000 -1.20000 AFIX 0 C2A 1 0.434551 0.757558 0.696563 11.00000 0.17728 0.25967 = 0.19410 0.06261 0.02916 -0.05698 PART 1 AFIX 23 H2AA 2 0.476827 0.753387 0.683811 81.00000 -1.20000 H2AB 2 0.408535 0.798712 0.685282 81.00000 -1.20000 AFIX 23 PART 2 H2AC 2 0.472110 0.735948 0.684509 -81.00000 -1.20000 H2AD 2 0.423936 0.802058 0.683365 -81.00000 -1.20000 AFIX 0 PART 1 C3A 1 0.385004 0.696676 0.683233 81.00000 0.18478 0.24195 = 0.21184 0.06027 0.05533 0.01081 AFIX 23 H3AA 2 0.411314 0.655662 0.694508 81.00000 -1.20000 H3AB 2 0.343155 0.700779 0.696365 81.00000 -1.20000 AFIX 0 C4A 1 0.357974 0.688039 0.636522 81.00000 0.18825 0.18959 = 0.17846 0.04904 0.02354 -0.02973 AFIX 23 H4AA 2 0.399215 0.681695 0.623105 81.00000 -1.20000 H4AB 2 0.332260 0.729049 0.624702 81.00000 -1.20000 AFIX 0 C5A 1 0.308152 0.628567 0.626771 81.00000 0.23269 0.20893 = 0.18421 0.03717 0.01430 -0.02249 AFIX 23 H5AA 2 0.263552 0.637679 0.636535 81.00000 -1.20000 H5AB 2 0.331312 0.588684 0.641876 81.00000 -1.20000 AFIX 0 C6A 1 0.289862 0.614519 0.579486 81.00000 0.33016 0.21583 = 0.28961 0.05340 0.00786 -0.04161 AFIX 33 H6AA 2 0.257606 0.575915 0.573739 81.00000 -1.50000 H6AB 2 0.266322 0.653796 0.564595 81.00000 -1.50000 H6AC 2 0.333978 0.604876 0.569927 81.00000 -1.50000 AFIX 0 PART 2 C13A 1 0.365290 0.713471 0.688157 -81.00000 0.22745 0.23039 = 0.20270 0.06558 0.00086 -0.01656 AFIX 23 H13A 2 0.379069 0.668815 0.679415 -81.00000 -1.20000 H13B 2 0.351631 0.707332 0.715450 -81.00000 -1.20000 AFIX 0 C14A 1 0.298231 0.734025 0.656977 -81.00000 0.24672 0.26120 = 0.22780 0.04327 0.02216 -0.02347 AFIX 23 H14A 2 0.313894 0.752619 0.632353 -81.00000 -1.20000 H14B 2 0.276820 0.771537 0.669813 -81.00000 -1.20000 AFIX 0 C15A 1 0.237510 0.684806 0.640119 -81.00000 0.26901 0.28278 = 0.22738 0.02577 0.00053 -0.04335 AFIX 23 H15A 2 0.192310 0.709921 0.638336 -81.00000 -1.20000 H15B 2 0.239161 0.650604 0.662221 -81.00000 -1.20000 AFIX 0 C16A 1 0.229186 0.646429 0.598705 -81.00000 0.34446 0.25920 = 0.33257 0.04168 0.01772 -0.03447 AFIX 33 H16A 2 0.186417 0.618057 0.594615 -81.00000 -1.50000 H16B 2 0.224264 0.678294 0.575463 -81.00000 -1.50000 H16C 2 0.271559 0.618415 0.599574 -81.00000 -1.50000 AFIX 0 PART 0 C1B 1 0.516526 0.910299 0.739061 11.00000 0.17188 0.21396 = 0.15668 0.05638 0.08192 0.06176 AFIX 23 H1BA 2 0.560844 0.937469 0.745783 11.00000 -1.20000 H1BB 2 0.501464 0.907293 0.708164 11.00000 -1.20000 AFIX 0 C2B 1 0.457582 0.945946 0.756138 11.00000 0.24238 0.19411 = 0.21160 0.08475 0.11315 0.06554 AFIX 23 H2BA 2 0.471450 0.947107 0.787127 11.00000 -1.20000 H2BB 2 0.412478 0.920131 0.748142 11.00000 -1.20000 AFIX 0 C3B 1 0.444387 1.018415 0.739314 11.00000 0.27334 0.25649 = 0.22205 0.07197 0.12413 0.07914 PART 1 AFIX 23 H3BA 2 0.487483 1.045419 0.751064 61.00000 -1.20000 H3BB 2 0.439070 1.017372 0.708509 61.00000 -1.20000 AFIX 23 PART 2 H3BC 2 0.468176 1.027046 0.715780 -61.00000 -1.20000 H3BD 2 0.392629 1.028602 0.730420 -61.00000 -1.20000 AFIX 0 PART 1 C4B 1 0.382650 1.052034 0.748553 61.00000 0.25759 0.19713 = 0.25551 0.03836 0.11335 0.08295 AFIX 23 H4BA 2 0.339128 1.026793 0.735165 61.00000 -1.20000 H4BB 2 0.379073 1.097043 0.735611 61.00000 -1.20000 AFIX 0 C5B 1 0.383215 1.059569 0.792990 61.00000 0.29556 0.22864 = 0.25872 0.00932 0.08722 0.05159 AFIX 23 H5BA 2 0.391959 1.016981 0.808746 61.00000 -1.20000 H5BB 2 0.339743 1.081874 0.798213 61.00000 -1.20000 AFIX 0 C6B 1 0.448485 1.105207 0.800308 61.00000 0.32219 0.26820 = 0.35523 0.02469 0.10792 0.07293 AFIX 33 H6BA 2 0.460989 1.118480 0.829863 61.00000 -1.50000 H6BB 2 0.488924 1.081351 0.793067 61.00000 -1.50000 H6BC 2 0.437568 1.145177 0.782707 61.00000 -1.50000 AFIX 0 PART 2 C14B 1 0.479372 1.057185 0.778378 -61.00000 0.35046 0.27357 = 0.29774 0.02423 0.07342 0.01714 AFIX 23 H14C 2 0.495448 1.098705 0.766681 -61.00000 -1.20000 H14D 2 0.523791 1.031412 0.789113 -61.00000 -1.20000 AFIX 0 C15B 1 0.459068 1.081929 0.818810 -61.00000 0.28749 0.21673 = 0.27085 -0.03054 0.11928 -0.00614 AFIX 23 H15C 2 0.444068 1.038511 0.828712 -61.00000 -1.20000 H15D 2 0.508060 1.088552 0.835923 -61.00000 -1.20000 AFIX 0 C16B 1 0.418957 1.128099 0.843252 -61.00000 0.32425 0.27595 = 0.43966 0.02128 0.10091 0.01427 AFIX 33 H16D 2 0.431012 1.116036 0.873018 -61.00000 -1.50000 H16E 2 0.432958 1.174612 0.839897 -61.00000 -1.50000 H16F 2 0.367222 1.123206 0.832489 -61.00000 -1.50000 AFIX 0 PART 0 C1C 1 0.560868 0.828826 0.819142 11.00000 0.16586 0.19729 = 0.12778 0.02884 0.06710 0.03569 AFIX 23 H1CA 2 0.517546 0.840979 0.829467 11.00000 -1.20000 H1CB 2 0.576278 0.783852 0.830260 11.00000 -1.20000 AFIX 0 C2C 1 0.618502 0.877457 0.836194 11.00000 0.21686 0.27494 = 0.13092 0.00461 0.04044 -0.00229 PART 1 AFIX 23 H2CA 2 0.601056 0.922337 0.825902 51.00000 -1.20000 H2CB 2 0.659771 0.866925 0.823523 51.00000 -1.20000 AFIX 23 PART 2 H2CC 2 0.608933 0.922024 0.822934 -51.00000 -1.20000 H2CD 2 0.666099 0.861345 0.833186 -51.00000 -1.20000 AFIX 0 PART 1 C3C 1 0.647185 0.883054 0.883869 51.00000 0.24014 0.34424 = 0.11794 -0.01110 0.05245 0.01417 AFIX 23 H3CA 2 0.646199 0.838728 0.897258 51.00000 -1.20000 H3CB 2 0.697233 0.899482 0.890014 51.00000 -1.20000 AFIX 0 C4C 1 0.599274 0.931903 0.900551 51.00000 0.31514 0.34765 = 0.12530 -0.02451 0.07350 0.03899 AFIX 23 H4CA 2 0.591887 0.972637 0.882899 51.00000 -1.20000 H4CB 2 0.551946 0.911185 0.899720 51.00000 -1.20000 AFIX 0 C5C 1 0.634228 0.950113 0.944885 51.00000 0.34830 0.30089 = 0.18663 -0.05163 0.08637 0.03470 AFIX 23 H5CA 2 0.678254 0.976646 0.945737 51.00000 -1.20000 H5CB 2 0.646899 0.909421 0.962181 51.00000 -1.20000 AFIX 0 C6C 1 0.578290 0.991455 0.960655 51.00000 0.46517 0.34473 = 0.28209 -0.03830 0.10546 0.01686 AFIX 33 H6CA 2 0.597655 1.005179 0.989690 51.00000 -1.50000 H6CB 2 0.566235 1.031266 0.943026 51.00000 -1.50000 H6CC 2 0.535073 0.964454 0.959370 51.00000 -1.50000 AFIX 0 PART 2 C13C 1 0.611814 0.878207 0.882662 -51.00000 0.27974 0.32871 = 0.15495 -0.02331 0.03663 0.05580 AFIX 23 H13C 2 0.561956 0.888698 0.884454 -51.00000 -1.20000 H13D 2 0.624669 0.833864 0.895631 -51.00000 -1.20000 AFIX 0 C14C 1 0.663234 0.932054 0.905559 -51.00000 0.28443 0.32166 = 0.15167 -0.00600 0.06901 0.06245 AFIX 23 H14E 2 0.669854 0.924582 0.936102 -51.00000 -1.20000 H14F 2 0.710448 0.925712 0.898297 -51.00000 -1.20000 AFIX 0 C15C 1 0.640430 1.003365 0.896341 -51.00000 0.35482 0.34430 = 0.22091 -0.02420 0.06063 0.01005 AFIX 23 H15E 2 0.680158 1.033364 0.909543 -51.00000 -1.20000 H15F 2 0.630979 1.010729 0.865679 -51.00000 -1.20000 AFIX 0 C16C 1 0.574626 1.021573 0.911931 -51.00000 0.44701 0.41084 = 0.30930 0.01046 0.06953 0.08323 AFIX 33 H16G 2 0.562230 1.068444 0.905097 -51.00000 -1.50000 H16H 2 0.534741 0.992759 0.898496 -51.00000 -1.50000 H16I 2 0.583942 1.015404 0.942380 -51.00000 -1.50000 AFIX 0 PART 0 SI2 4 0.998254 0.635896 0.650128 11.00000 0.23640 0.17886 = 0.21034 0.04432 0.13248 0.05804 C1D 1 1.067996 0.611845 0.694583 11.00000 0.19553 0.17266 = 0.32944 0.05278 0.11682 0.05077 AFIX 23 H1DA 2 1.048607 0.577698 0.711069 11.00000 -1.20000 H1DB 2 1.107770 0.591005 0.684160 11.00000 -1.20000 AFIX 0 C2D 1 1.098336 0.671285 0.724024 11.00000 0.18605 0.21222 = 0.28245 0.06933 0.10833 0.05587 AFIX 23 H2DA 2 1.120583 0.703561 0.707700 11.00000 -1.20000 H2DB 2 1.057507 0.694310 0.732101 11.00000 -1.20000 AFIX 0 C3D 1 1.151164 0.655076 0.762516 11.00000 0.21568 0.28711 = 0.36597 0.07790 0.06285 0.05166 PART 1 AFIX 23 H3DA 2 1.190417 0.631096 0.753352 21.00000 -1.20000 H3DB 2 1.127761 0.621797 0.777570 21.00000 -1.20000 AFIX 23 PART 2 H3DC 2 1.196361 0.640481 0.755144 -21.00000 -1.20000 H3DD 2 1.133027 0.617526 0.777040 -21.00000 -1.20000 AFIX 0 PART 1 C4D 1 1.187947 0.705639 0.796000 21.00000 0.23808 0.24099 = 0.34353 0.05816 0.02358 -0.03957 AFIX 23 H4DA 2 1.152528 0.734012 0.805910 21.00000 -1.20000 H4DB 2 1.218847 0.682918 0.820251 21.00000 -1.20000 AFIX 0 C5D 1 1.231182 0.745272 0.771480 21.00000 0.27160 0.29028 = 0.32215 0.06009 -0.00623 -0.00021 AFIX 23 H5DA 2 1.253393 0.714399 0.754292 21.00000 -1.20000 H5DB 2 1.199036 0.775865 0.752209 21.00000 -1.20000 AFIX 0 C6D 1 1.287141 0.784238 0.798543 21.00000 0.23600 0.34730 = 0.36109 0.11587 0.14766 0.07321 AFIX 33 H6DA 2 1.314097 0.809355 0.781318 21.00000 -1.50000 H6DB 2 1.265314 0.815511 0.815217 21.00000 -1.50000 H6DC 2 1.319655 0.754062 0.817300 21.00000 -1.50000 AFIX 0 PART 2 C14D 1 1.166557 0.716640 0.792732 -21.00000 0.23847 0.27278 = 0.36017 0.09626 -0.00222 -0.02709 AFIX 23 H14G 2 1.166186 0.753269 0.772292 -21.00000 -1.20000 H14H 2 1.119937 0.720842 0.801038 -21.00000 -1.20000 AFIX 0 C15D 1 1.215381 0.745353 0.830248 -21.00000 0.29522 0.34292 = 0.41572 0.08710 0.03701 -0.02393 AFIX 23 H15G 2 1.251974 0.771818 0.820092 -21.00000 -1.20000 H15H 2 1.240790 0.707385 0.846439 -21.00000 -1.20000 AFIX 0 C16D 1 1.187209 0.789011 0.860842 -21.00000 0.25455 0.51523 = 0.75560 0.28388 0.21966 0.04163 AFIX 33 H16J 2 1.227085 0.803143 0.883399 -21.00000 -1.50000 H16K 2 1.163771 0.828541 0.846214 -21.00000 -1.50000 H16L 2 1.152507 0.763653 0.872748 -21.00000 -1.50000 AFIX 0 PART 0 C1E 1 1.034185 0.712255 0.624925 11.00000 0.23916 0.30115 = 0.27631 0.07894 0.16407 0.08126 PART 1 AFIX 23 H1EC 2 0.999578 0.725222 0.598986 41.00000 -1.20000 H1ED 2 1.040201 0.750653 0.644516 41.00000 -1.20000 AFIX 23 PART -2 H1EA 2 1.046842 0.747041 0.646851 -41.00000 -1.20000 H1EB 2 1.079313 0.698448 0.617152 -41.00000 -1.20000 AFIX 0 PART 1 C2E 1 1.109132 0.693740 0.614218 41.00000 0.19685 0.23216 = 0.19689 0.02395 0.11592 0.03037 AFIX 23 H2EA 2 1.137994 0.667069 0.637375 41.00000 -1.20000 H2EB 2 1.101111 0.666334 0.588387 41.00000 -1.20000 AFIX 0 C3E 1 1.150371 0.758513 0.607862 41.00000 0.21791 0.25149 = 0.19894 0.02759 0.13446 0.00635 AFIX 23 H3EA 2 1.182917 0.748418 0.588885 41.00000 -1.20000 H3EB 2 1.115442 0.792369 0.593874 41.00000 -1.20000 AFIX 0 C4E 1 1.193118 0.787735 0.647229 41.00000 0.18853 0.17496 = 0.15713 0.02493 0.04881 0.00814 AFIX 23 H4EA 2 1.229293 0.754282 0.660338 41.00000 -1.20000 H4EB 2 1.160706 0.795025 0.666674 41.00000 -1.20000 AFIX 0 C5E 1 1.232344 0.854155 0.643261 41.00000 0.17005 0.17140 = 0.16250 0.04607 0.06666 -0.00352 AFIX 23 H5EA 2 1.271800 0.845278 0.628764 41.00000 -1.20000 H5EB 2 1.198410 0.885262 0.625524 41.00000 -1.20000 AFIX 0 C6E 1 1.262300 0.887205 0.683691 41.00000 0.17962 0.22374 = 0.20117 0.00942 0.05557 -0.01328 AFIX 137 H6EA 2 1.314694 0.888147 0.688389 41.00000 -1.50000 H6EB 2 1.248073 0.862310 0.706407 41.00000 -1.50000 H6EC 2 1.244006 0.933085 0.683101 41.00000 -1.50000 AFIX 0 PART -2 C12E 1 0.989466 0.743622 0.588405 -41.00000 0.28554 0.39713 = 0.31537 0.13076 0.14240 0.06751 AFIX 23 H12A 2 0.945254 0.759042 0.596625 -41.00000 -1.20000 H12B 2 0.975028 0.708260 0.567026 -41.00000 -1.20000 AFIX 0 C13E 1 1.018540 0.803510 0.566490 -41.00000 0.31281 0.32731 = 0.24139 0.08342 0.07363 -0.01433 AFIX 23 H13E 2 1.058672 0.824219 0.586821 -41.00000 -1.20000 H13F 2 1.038262 0.785764 0.543054 -41.00000 -1.20000 AFIX 0 C14E 1 0.964812 0.857496 0.549502 -41.00000 0.26329 0.29790 = 0.23466 0.00887 -0.02614 -0.03108 AFIX 23 H14I 2 0.970122 0.893213 0.570946 -41.00000 -1.20000 H14J 2 0.916455 0.838038 0.547057 -41.00000 -1.20000 AFIX 0 C15E 1 0.966212 0.890645 0.508202 -41.00000 0.25681 0.31134 = 0.27225 -0.03210 0.03392 -0.03092 AFIX 23 H15I 2 0.997670 0.863566 0.494288 -41.00000 -1.20000 H15J 2 0.917232 0.887922 0.490466 -41.00000 -1.20000 AFIX 0 C16E 1 0.990366 0.962483 0.508025 -41.00000 0.34613 0.38185 = 0.25582 0.05389 0.13792 0.03294 AFIX 33 H16M 2 0.988348 0.976788 0.479113 -41.00000 -1.50000 H16N 2 0.958786 0.990909 0.520502 -41.00000 -1.50000 H16O 2 1.039657 0.966422 0.524344 -41.00000 -1.50000 AFIX 0 PART 0 C1F 1 0.977473 0.556867 0.619713 11.00000 0.37178 0.23842 = 0.20145 0.01664 0.14490 0.08806 AFIX 23 H1FA 2 1.022510 0.539072 0.613689 11.00000 -1.20000 H1FB 2 0.959634 0.523628 0.637464 11.00000 -1.20000 AFIX 0 C2F 1 0.925456 0.563037 0.580660 11.00000 0.53216 0.24848 = 0.22107 -0.04110 0.12873 0.05677 PART 1 AFIX 23 H2FA 2 0.941752 0.595306 0.561715 31.00000 -1.20000 H2FB 2 0.878473 0.577767 0.585501 31.00000 -1.20000 AFIX 23 PART 2 H2FC 2 0.944170 0.600589 0.566419 -31.00000 -1.20000 H2FD 2 0.882720 0.581167 0.589347 -31.00000 -1.20000 AFIX 0 PART 1 C3F 1 0.920790 0.491936 0.562393 31.00000 0.59722 0.22465 = 0.26150 -0.02029 0.06850 0.01310 AFIX 23 H3FA 2 0.959586 0.464104 0.579033 31.00000 -1.20000 H3FB 2 0.874381 0.471591 0.564287 31.00000 -1.20000 AFIX 0 C4F 1 0.927272 0.492866 0.518025 31.00000 0.64474 0.28399 = 0.22897 -0.06101 0.07295 0.07378 AFIX 23 H4FA 2 0.971868 0.517031 0.516557 31.00000 -1.20000 H4FB 2 0.886750 0.519192 0.501785 31.00000 -1.20000 AFIX 0 C5F 1 0.928438 0.424503 0.496080 31.00000 0.67116 0.31902 = 0.19442 -0.08170 -0.00356 -0.00222 AFIX 23 H5FA 2 0.970109 0.423359 0.482638 31.00000 -1.20000 H5FB 2 0.935328 0.388809 0.517587 31.00000 -1.20000 AFIX 0 C6F 1 0.863907 0.409893 0.464507 31.00000 0.62271 0.28314 = 0.49002 0.03955 0.17924 -0.01393 AFIX 33 H6FA 2 0.868652 0.365963 0.452062 31.00000 -1.50000 H6FB 2 0.822398 0.409640 0.477602 31.00000 -1.50000 H6FC 2 0.857231 0.444241 0.442601 31.00000 -1.50000 AFIX 0 PART 2 C13F 1 0.892851 0.514745 0.543859 -31.00000 0.57775 0.22254 = 0.27429 -0.03919 0.09471 0.05532 AFIX 23 H13G 2 0.868424 0.542131 0.519720 -31.00000 -1.20000 H13H 2 0.932741 0.490945 0.535249 -31.00000 -1.20000 AFIX 0 C14F 1 0.840103 0.462969 0.552803 -31.00000 0.60232 0.24595 = 0.38576 -0.09419 0.00729 0.02301 AFIX 23 H14K 2 0.797805 0.489998 0.555250 -31.00000 -1.20000 H14L 2 0.861591 0.448166 0.581704 -31.00000 -1.20000 AFIX 0 C15F 1 0.807122 0.398756 0.531268 -31.00000 0.63301 0.21362 = 0.43878 -0.16161 -0.03612 0.00301 AFIX 23 H15K 2 0.846148 0.371383 0.524354 -31.00000 -1.20000 H15L 2 0.774532 0.411246 0.504483 -31.00000 -1.20000 AFIX 0 C16F 1 0.764662 0.354398 0.556516 -31.00000 0.63474 0.28374 = 0.61075 -0.18799 0.20041 -0.15110 AFIX 33 H16P 2 0.746046 0.314920 0.539890 -31.00000 -1.50000 H16Q 2 0.796509 0.340160 0.582754 -31.00000 -1.50000 H16R 2 0.724664 0.380151 0.562819 -31.00000 -1.50000 AFIX 0 PART 3 C1H 1 0.849454 0.928037 0.630871 -41.00000 0.24211 0.24654 = 0.10296 0.01832 -0.01145 -0.06737 AFIX 33 H1HA 2 0.894062 0.923999 0.652164 -41.00000 -1.50000 H1HB 2 0.814177 0.896077 0.636952 -41.00000 -1.50000 H1HC 2 0.858920 0.918460 0.603168 -41.00000 -1.50000 AFIX 0 C2H 1 0.819985 0.999489 0.631387 -41.00000 0.21798 0.34408 = 0.08446 0.04375 0.01548 -0.12050 AFIX 23 H2HA 2 0.856797 1.031212 0.626087 -41.00000 -1.20000 H2HB 2 0.812154 1.008880 0.659795 -41.00000 -1.20000 AFIX 0 C3H 1 0.749446 1.013161 0.599261 -41.00000 0.16082 0.36433 = 0.08029 0.03141 0.01373 -0.08673 AFIX 23 H3HA 2 0.755644 1.005204 0.570362 -41.00000 -1.20000 H3HB 2 0.710650 0.983823 0.604584 -41.00000 -1.20000 AFIX 0 C4H 1 0.732168 1.085789 0.605258 -41.00000 0.13696 0.34356 = 0.06151 0.03328 0.00458 -0.07721 AFIX 23 H4HA 2 0.769426 1.114724 0.597663 -41.00000 -1.20000 H4HB 2 0.731386 1.094108 0.635015 -41.00000 -1.20000 AFIX 0 C5H 1 0.656705 1.102986 0.576635 -41.00000 0.21811 0.38219 = 0.12167 -0.06199 0.02998 -0.09565 AFIX 23 H5HA 2 0.659814 1.100000 0.546848 -41.00000 -1.20000 H5HB 2 0.621226 1.069493 0.581499 -41.00000 -1.20000 AFIX 0 C6H 1 0.630386 1.174066 0.585419 -41.00000 0.28325 0.41343 = 0.17237 -0.07993 0.14342 -0.15938 AFIX 33 H6HA 2 0.583498 1.182509 0.566987 -41.00000 -1.50000 H6HB 2 0.626240 1.177000 0.614728 -41.00000 -1.50000 H6HC 2 0.664827 1.207505 0.580079 -41.00000 -1.50000 AFIX 0 PART 1 C1I 1 0.680978 1.098198 0.583591 41.00000 0.35083 0.41311 = 0.19236 -0.05236 0.18292 -0.15935 AFIX 33 H1IA 2 0.731957 1.096719 0.597208 41.00000 -1.50000 H1IB 2 0.653284 1.073624 0.600648 41.00000 -1.50000 H1IC 2 0.673826 1.077600 0.555781 41.00000 -1.50000 AFIX 0 C2I 1 0.655266 1.172554 0.579028 41.00000 0.30640 0.41774 = 0.19694 -0.05614 0.07049 -0.06763 AFIX 23 H2IA 2 0.664873 1.192692 0.607373 41.00000 -1.20000 H2IB 2 0.685326 1.196651 0.562700 41.00000 -1.20000 AFIX 0 C3I 1 0.575418 1.186099 0.558051 41.00000 0.26986 0.32307 = 0.17960 -0.10667 0.08437 -0.05067 AFIX 23 H3IA 2 0.570181 1.188131 0.527271 41.00000 -1.20000 H3IB 2 0.545732 1.148501 0.564367 41.00000 -1.20000 AFIX 0 C4I 1 0.548490 1.250267 0.572941 41.00000 0.33293 0.39190 = 0.23684 -0.08292 0.11706 0.03009 AFIX 23 H4IA 2 0.535025 1.242388 0.600130 41.00000 -1.20000 H4IB 2 0.587401 1.283934 0.577458 41.00000 -1.20000 AFIX 0 C5I 1 0.485553 1.276928 0.542425 41.00000 0.39484 0.36034 = 0.34669 -0.11854 0.08431 0.05023 AFIX 23 H5IA 2 0.469804 1.317063 0.555736 41.00000 -1.20000 H5IB 2 0.447093 1.243244 0.540876 41.00000 -1.20000 AFIX 0 C6I 1 0.484691 1.296442 0.497883 41.00000 0.36075 0.27304 = 0.40258 -0.17491 0.12460 -0.01871 AFIX 33 H6IA 2 0.436799 1.312506 0.484394 41.00000 -1.50000 H6IB 2 0.519828 1.332059 0.497621 41.00000 -1.50000 H6IC 2 0.496882 1.257479 0.482608 41.00000 -1.50000 AFIX 0 PART 3 C1J 1 0.261958 1.596537 0.410588 -41.00000 0.64322 0.57451 = 0.61095 -0.16508 0.22085 -0.26619 AFIX 33 H1JA 2 0.225279 1.600904 0.427222 -41.00000 -1.50000 H1JB 2 0.304414 1.574574 0.427429 -41.00000 -1.50000 H1JC 2 0.275081 1.641044 0.402137 -41.00000 -1.50000 AFIX 0 C2J 1 0.232444 1.554510 0.371507 -41.00000 0.42818 0.40773 = 0.62378 -0.18337 0.09241 -0.14013 AFIX 23 H2JA 2 0.217310 1.511248 0.381549 -41.00000 -1.20000 H2JB 2 0.188230 1.577144 0.356475 -41.00000 -1.20000 AFIX 0 C3J 1 0.275659 1.537778 0.338560 -41.00000 0.40041 0.38083 = 0.61008 -0.18186 0.08001 -0.08989 AFIX 23 H3JA 2 0.304904 1.497721 0.348503 -41.00000 -1.20000 H3JB 2 0.309463 1.575176 0.338148 -41.00000 -1.20000 AFIX 0 C4J 1 0.236681 1.524451 0.293024 -41.00000 0.33668 0.33455 = 0.56089 -0.18045 0.05647 -0.09418 AFIX 23 H4JA 2 0.253638 1.481224 0.283988 -41.00000 -1.20000 H4JB 2 0.184774 1.519940 0.292050 -41.00000 -1.20000 AFIX 0 C5J 1 0.247074 1.577904 0.262191 -41.00000 0.31128 0.36492 = 0.54773 -0.19910 0.05972 -0.04287 AFIX 23 H5JA 2 0.212557 1.613515 0.265225 -41.00000 -1.20000 H5JB 2 0.295153 1.596686 0.273956 -41.00000 -1.20000 AFIX 0 C6J 1 0.243102 1.573492 0.216600 -41.00000 0.30084 0.41939 = 0.65554 -0.27915 -0.03457 -0.10846 AFIX 33 H6JA 2 0.252633 1.617606 0.205898 -41.00000 -1.50000 H6JB 2 0.278886 1.541443 0.211263 -41.00000 -1.50000 H6JC 2 0.195155 1.558503 0.202412 -41.00000 -1.50000 AFIX 0 C1K 1 1.207385 0.702586 0.600601 71.00000 0.22441 0.29260 = 0.27507 0.06570 0.10049 0.03634 AFIX 33 H1KA 2 1.193151 0.660779 0.585394 71.00000 -1.50000 H1KB 2 1.251030 0.719865 0.593242 71.00000 -1.50000 H1KC 2 1.216523 0.694124 0.630830 71.00000 -1.50000 AFIX 0 C2K 1 1.147580 0.753766 0.588714 71.00000 0.23893 0.25615 = 0.20167 0.03733 0.11677 0.02588 AFIX 23 H2KA 2 1.138022 0.760294 0.557976 71.00000 -1.20000 H2KB 2 1.103636 0.734643 0.595433 71.00000 -1.20000 AFIX 0 C3K 1 1.160480 0.822043 0.609464 71.00000 0.21039 0.21208 = 0.18969 0.02193 0.08284 0.01754 AFIX 23 H3KA 2 1.113459 0.843486 0.608474 71.00000 -1.20000 H3KB 2 1.186634 0.850128 0.592795 71.00000 -1.20000 AFIX 0 C4K 1 1.202788 0.821702 0.655216 71.00000 0.19028 0.19706 = 0.18408 0.03088 0.05822 0.01938 AFIX 23 H4KA 2 1.193047 0.864044 0.668686 71.00000 -1.20000 H4KB 2 1.184855 0.784590 0.670193 71.00000 -1.20000 AFIX 0 C5K 1 1.282868 0.814088 0.660541 71.00000 0.16312 0.18109 = 0.15885 0.02749 0.02381 -0.00078 AFIX 23 H5KA 2 1.303344 0.859787 0.662869 71.00000 -1.20000 H5KB 2 1.291220 0.794978 0.634067 71.00000 -1.20000 AFIX 0 C6K 1 1.327513 0.773196 0.696076 71.00000 0.16421 0.27906 = 0.08320 0.01706 0.03615 0.06058 AFIX 33 H6KA 2 1.377923 0.774395 0.694104 71.00000 -1.50000 H6KB 2 1.322794 0.792077 0.723018 71.00000 -1.50000 H6KC 2 1.310578 0.726776 0.693996 71.00000 -1.50000 AFIX 0 PART 4 C1L 1 0.959947 0.801515 0.534004 91.00000 0.27282 0.31276 = 0.24994 -0.00086 -0.04321 0.00674 AFIX 33 H1LA 2 0.999576 0.771322 0.532233 91.00000 -1.50000 H1LB 2 0.941706 0.790715 0.559018 91.00000 -1.50000 H1LC 2 0.921457 0.796147 0.508985 91.00000 -1.50000 AFIX 0 C2L 1 0.986459 0.873382 0.536758 91.00000 0.26255 0.29848 = 0.21280 0.00426 0.02400 -0.03560 AFIX 23 H2LA 2 1.006399 0.882337 0.511761 91.00000 -1.20000 H2LB 2 1.026555 0.876930 0.561564 91.00000 -1.20000 AFIX 0 C3L 1 0.932714 0.929192 0.539796 91.00000 0.23441 0.28225 = 0.21392 -0.00707 -0.01541 -0.03237 AFIX 23 H3LA 2 0.954399 0.971920 0.533512 91.00000 -1.20000 H3LB 2 0.889909 0.921670 0.517069 91.00000 -1.20000 AFIX 0 C4L 1 0.907781 0.938773 0.578321 91.00000 0.18410 0.23661 = 0.14313 0.02409 -0.04108 -0.00490 AFIX 23 H4LA 2 0.892690 0.985916 0.572886 91.00000 -1.20000 H4LB 2 0.955908 0.942657 0.596953 91.00000 -1.20000 AFIX 0 C5L 1 0.868736 0.927238 0.611896 91.00000 0.20104 0.27055 = 0.12086 0.02649 -0.01781 -0.04854 AFIX 23 H5LA 2 0.901700 0.905243 0.635636 91.00000 -1.20000 H5LB 2 0.829050 0.895626 0.601337 91.00000 -1.20000 AFIX 0 C6L 1 0.837335 0.989832 0.628593 91.00000 0.21169 0.35305 = 0.10956 0.03004 -0.01687 -0.10293 AFIX 137 H6LA 2 0.787107 0.995143 0.614086 91.00000 -1.50000 H6LB 2 0.864638 1.029363 0.623587 91.00000 -1.50000 H6LC 2 0.840249 0.984876 0.658746 91.00000 -1.50000 AFIX 0 PART 5 C1M 1 0.991035 0.907130 0.527117 101.00000 0.31546 0.28541 = 0.18525 -0.06669 0.04743 -0.00543 AFIX 33 H1MA 2 1.030986 0.885293 0.518032 101.00000 -1.50000 H1MB 2 0.950353 0.911495 0.503180 101.00000 -1.50000 H1MC 2 1.005991 0.951628 0.538282 101.00000 -1.50000 AFIX 0 C2M 1 0.969079 0.865415 0.560854 101.00000 0.27260 0.28818 = 0.24229 0.00544 -0.01434 -0.04192 AFIX 23 H2MA 2 0.957996 0.820466 0.548397 101.00000 -1.20000 H2MB 2 1.013009 0.860148 0.583104 101.00000 -1.20000 AFIX 0 C3M 1 0.910877 0.880482 0.583050 101.00000 0.23826 0.28816 = 0.17307 0.00739 -0.02885 -0.04708 AFIX 23 H3MA 2 0.873803 0.846543 0.572114 101.00000 -1.20000 H3MB 2 0.931296 0.867082 0.612371 101.00000 -1.20000 AFIX 0 C4M 1 0.869352 0.940906 0.587313 101.00000 0.22331 0.27638 = 0.16157 0.00227 -0.02765 -0.04025 AFIX 23 H4MA 2 0.839635 0.948321 0.558862 101.00000 -1.20000 H4MB 2 0.905337 0.977306 0.591808 101.00000 -1.20000 AFIX 0 C5M 1 0.819660 0.958370 0.616569 101.00000 0.23418 0.33170 = 0.11137 0.00699 -0.00712 -0.07625 AFIX 23 H5MA 2 0.849257 0.967572 0.644826 101.00000 -1.20000 H5MB 2 0.789377 0.918958 0.618874 101.00000 -1.20000 AFIX 0 C6M 1 0.769620 1.020100 0.602308 101.00000 0.14010 0.36354 = 0.15620 0.09463 -0.01870 -0.11724 AFIX 33 H6MA 2 0.739620 1.027951 0.622636 101.00000 -1.50000 H6MB 2 0.798980 1.059807 0.600688 101.00000 -1.50000 H6MC 2 0.738996 1.011108 0.574691 101.00000 -1.50000 AFIX 0 PART 3 C1N 1 0.573915 1.265203 0.539483 -41.00000 0.38530 0.44079 = 0.26811 -0.01866 0.02900 0.09286 AFIX 33 H1NA 2 0.626396 1.265510 0.547211 -41.00000 -1.50000 H1NB 2 0.554641 1.269582 0.564798 -41.00000 -1.50000 H1NC 2 0.557430 1.223010 0.525353 -41.00000 -1.50000 AFIX 0 C2N 1 0.547901 1.323553 0.510062 -41.00000 0.44826 0.36104 = 0.39900 -0.11558 0.07886 0.03976 AFIX 23 H2NA 2 0.568526 1.319341 0.484894 -41.00000 -1.20000 H2NB 2 0.565739 1.365886 0.524317 -41.00000 -1.20000 AFIX 0 C3N 1 0.466324 1.327022 0.496323 -41.00000 0.41373 0.36500 = 0.38222 -0.09395 0.10149 -0.00733 AFIX 23 H3NA 2 0.449110 1.280383 0.496917 -41.00000 -1.20000 H3NB 2 0.449761 1.351012 0.518976 -41.00000 -1.20000 AFIX 0 C4N 1 0.425327 1.356403 0.456214 -41.00000 0.39072 0.38756 = 0.46435 -0.09401 0.05292 -0.06270 AFIX 23 H4NA 2 0.391061 1.321927 0.442358 -41.00000 -1.20000 H4NB 2 0.459741 1.363906 0.437992 -41.00000 -1.20000 AFIX 0 C5N 1 0.382943 1.421693 0.456617 -41.00000 0.39881 0.42386 = 0.51563 -0.06532 0.03375 -0.16178 AFIX 23 H5NA 2 0.344941 1.413434 0.472314 -41.00000 -1.20000 H5NB 2 0.415772 1.455635 0.472423 -41.00000 -1.20000 AFIX 0 C6N 1 0.347971 1.451487 0.414201 -41.00000 0.35627 0.44024 = 0.60229 -0.09756 -0.03590 -0.13391 AFIX 33 H6NA 2 0.322662 1.492707 0.418408 -41.00000 -1.50000 H6NB 2 0.384921 1.461637 0.398511 -41.00000 -1.50000 H6NC 2 0.313834 1.419284 0.398402 -41.00000 -1.50000 AFIX 0 PART 4 C1O 1 0.389867 1.367945 0.440315 41.00000 0.39133 0.44758 = 0.50143 -0.09121 0.03472 -0.19986 AFIX 33 H1OA 2 0.399580 1.320816 0.435388 41.00000 -1.50000 H1OB 2 0.434021 1.393989 0.442772 41.00000 -1.50000 H1OC 2 0.372487 1.371976 0.466294 41.00000 -1.50000 AFIX 0 C2O 1 0.333899 1.394102 0.404252 41.00000 0.37418 0.39762 = 0.54939 -0.11976 0.00139 -0.18220 AFIX 23 H2OA 2 0.354058 1.384100 0.379470 41.00000 -1.20000 H2OB 2 0.293544 1.362451 0.402603 41.00000 -1.20000 AFIX 0 C3O 1 0.297630 1.460106 0.393764 41.00000 0.42567 0.39301 = 0.58537 -0.14969 0.00607 -0.16171 AFIX 23 H3OA 2 0.335106 1.495141 0.397642 41.00000 -1.20000 H3OB 2 0.267742 1.468900 0.414410 41.00000 -1.20000 AFIX 0 C4O 1 0.251157 1.468258 0.350720 41.00000 0.40998 0.35925 = 0.61268 -0.19973 0.06265 -0.11409 AFIX 23 H4OA 2 0.284957 1.469658 0.331682 41.00000 -1.20000 H4OB 2 0.225085 1.425315 0.344860 41.00000 -1.20000 AFIX 0 C5O 1 0.196674 1.520798 0.334544 41.00000 0.37374 0.38322 = 0.60278 -0.18845 0.08238 -0.10374 AFIX 23 H5OA 2 0.151969 1.507721 0.343082 41.00000 -1.20000 H5OB 2 0.213439 1.562726 0.349658 41.00000 -1.20000 AFIX 0 C6O 1 0.177074 1.537346 0.289369 41.00000 0.21998 0.20949 = 0.40043 -0.09089 -0.05242 0.01061 AFIX 137 H6OA 2 0.216622 1.525208 0.276112 41.00000 -1.50000 H6OB 2 0.167621 1.585448 0.285954 41.00000 -1.50000 H6OC 2 0.134001 1.512342 0.276123 41.00000 -1.50000 AFIX 0 HKLF 4 REM SY202_1_plate_a.res in P2(1)/c REM wR2 = 0.3038, GooF = S = 1.148, Restrained GooF = 1.139 for all data REM R1 = 0.0928 for 6677 Fo > 4sig(Fo) and 0.1282 for all 11009 data REM 1822 parameters refined using 1343 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.337, deepest hole -0.211, 1-sigma level 0.052 Q1 1 0.9848 0.6770 0.5876 11.00000 0.05 0.34 Q2 1 0.7434 1.0562 0.6021 11.00000 0.05 0.33 Q3 1 0.4569 1.3470 0.4380 11.00000 0.05 0.27 Q4 1 0.7873 0.3158 0.5833 11.00000 0.05 0.26 Q5 1 0.5104 1.3449 0.4616 11.00000 0.05 0.25 Q6 1 0.5219 1.1531 0.8335 11.00000 0.05 0.24 Q7 1 0.8582 0.4389 0.5033 11.00000 0.05 0.23 Q8 1 0.4031 0.8256 0.7104 11.00000 0.05 0.23 Q9 1 0.5649 0.8641 0.9027 11.00000 0.05 0.22 Q10 1 0.5763 1.3355 0.5637 11.00000 0.05 0.22 Q11 1 0.5596 1.1829 0.5593 11.00000 0.05 0.22 Q12 1 0.9021 0.4195 0.4833 11.00000 0.05 0.21 Q13 1 0.4417 1.3764 0.4970 11.00000 0.05 0.20 Q14 1 0.5607 1.2083 0.5430 11.00000 0.05 0.19 Q15 1 0.9253 0.9428 0.5219 11.00000 0.05 0.19 Q16 1 0.4158 1.3287 0.4774 11.00000 0.05 0.18 Q17 1 0.6487 1.3541 0.5296 11.00000 0.05 0.18 Q18 1 1.1894 0.7846 0.7900 11.00000 0.05 0.17 Q19 1 0.1634 1.5554 0.2989 11.00000 0.05 0.16 Q20 1 0.2094 0.3775 0.6681 11.00000 0.05 0.16 Q21 1 0.3055 1.5181 0.4397 11.00000 0.05 0.16 Q22 1 0.9055 0.9222 0.5682 11.00000 0.05 0.16 Q23 1 0.2239 0.4884 0.6926 11.00000 0.05 0.16 Q24 1 0.3380 1.5946 0.4479 11.00000 0.05 0.15 Q25 1 0.3122 1.5265 0.2374 11.00000 0.05 0.15 Q26 1 0.2959 1.5802 0.4571 11.00000 0.05 0.15 Q27 1 1.0467 0.6448 0.5774 11.00000 0.05 0.15 Q28 1 0.3393 0.5670 0.5666 11.00000 0.05 0.15 Q29 1 0.9526 0.6080 0.6276 11.00000 0.05 0.15 Q30 1 0.6419 0.7531 0.7604 11.00000 0.05 0.15 Q31 1 0.2310 0.4140 0.7259 11.00000 0.05 0.15 Q32 1 0.2732 1.4181 0.4173 11.00000 0.05 0.15 Q33 1 0.7015 0.9871 0.9685 11.00000 0.05 0.14 Q34 1 0.1779 1.6179 0.3730 11.00000 0.05 0.14 Q35 1 0.5157 0.7943 0.8044 11.00000 0.05 0.14 Q36 1 0.0191 0.7659 0.3758 11.00000 0.05 0.13 ; _shelx_res_checksum 50881 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 C1 C 0.6627(4) 0.7427(3) 0.76442(17) 0.1283(18) Uani 1 1 d . . . . . H1 H 0.655563 0.729167 0.791079 0.154 Uiso 1 1 calc R U . . . C2 C 0.6138(4) 0.7889(3) 0.74101(19) 0.1295(18) Uani 1 1 d . . . . . C3 C 0.6251(4) 0.8047(3) 0.70154(18) 0.1294(18) Uani 1 1 d . . . . . H3 H 0.593029 0.834600 0.684281 0.155 Uiso 1 1 calc R U . . . C4 C 0.6824(4) 0.7778(3) 0.68627(17) 0.1207(17) Uani 1 1 d . . . . . C5 C 0.6903(4) 0.7935(3) 0.64347(18) 0.1248(18) Uani 1 1 d . . . . . N1 N 0.6395(3) 0.8297(3) 0.61932(16) 0.1268(15) Uani 1 1 d . . . . . C6 C 0.6460(4) 0.8404(3) 0.5792(2) 0.1281(18) Uani 1 1 d . . . . . C7 C 0.5909(5) 0.8759(3) 0.55140(19) 0.1291(18) Uani 1 1 d . . . . . C8 C 0.6037(4) 0.8918(3) 0.5125(2) 0.143(2) Uani 1 1 d . . . . . H8 H 0.569830 0.918761 0.494099 0.171 Uiso 1 1 calc R U . . . C9 C 0.6646(5) 0.8699(4) 0.49921(19) 0.140(2) Uani 1 1 d . . . . . H9 H 0.671387 0.884198 0.472631 0.168 Uiso 1 1 calc R U . . . C10 C 0.7149(4) 0.8286(4) 0.52284(19) 0.138(2) Uani 1 1 d . . . . . C11 C 0.7062(5) 0.8162(3) 0.56507(19) 0.1306(19) Uani 1 1 d . . . . . N2 N 0.7583(3) 0.7795(3) 0.59039(17) 0.1322(15) Uani 1 1 d . . . . . C12 C 0.7513(4) 0.7675(3) 0.6294(2) 0.1278(18) Uani 1 1 d . . . . . C13 C 0.8035(4) 0.7266(3) 0.65633(19) 0.1250(18) Uani 1 1 d . . . . . C14 C 0.8648(4) 0.7054(3) 0.6439(2) 0.138(2) Uani 1 1 d . . . . . H14 H 0.872611 0.720214 0.617691 0.165 Uiso 1 1 calc R U . . . C15 C 0.9153(4) 0.6633(3) 0.6682(2) 0.145(2) Uani 1 1 d . . . . . C16 C 0.9016(4) 0.6434(3) 0.70682(19) 0.1309(18) Uani 1 1 d . . . . . H16 H 0.934400 0.614076 0.724130 0.157 Uiso 1 1 calc R U . . . C17 C 0.8417(4) 0.6649(3) 0.72060(18) 0.1163(16) Uani 1 1 d . . . . . C18 C 0.8301(4) 0.6435(3) 0.76165(18) 0.1147(16) Uani 1 1 d . . . . . N3 N 0.8752(3) 0.6002(2) 0.78376(17) 0.1194(13) Uani 1 1 d . . . . . C19 C 0.8630(4) 0.5801(3) 0.82122(19) 0.1231(17) Uani 1 1 d . . . . . C20 C 0.9084(4) 0.5292(3) 0.8440(2) 0.1319(18) Uani 1 1 d . . . . . C21 C 0.8948(4) 0.5110(3) 0.8819(2) 0.143(2) Uani 1 1 d . . . . . H21 H 0.926924 0.481116 0.899156 0.172 Uiso 1 1 calc R U . . . C22 C 0.8358(4) 0.5345(4) 0.89621(19) 0.140(2) Uani 1 1 d . . . . . H22 H 0.829647 0.520159 0.922924 0.169 Uiso 1 1 calc R U . . . C23 C 0.7860(5) 0.5775(3) 0.87343(19) 0.136(2) Uani 1 1 d . . . . . C24 C 0.8024(4) 0.6037(3) 0.83534(19) 0.1223(17) Uani 1 1 d . . . . . N4 N 0.7571(3) 0.6483(3) 0.81234(15) 0.1197(13) Uani 1 1 d . . . . . C25 C 0.7705(4) 0.6681(3) 0.77603(18) 0.1147(16) Uani 1 1 d . . . . . C26 C 0.7211(3) 0.7157(3) 0.75046(17) 0.1160(16) Uani 1 1 d . . . . . C27 C 0.7314(4) 0.7340(3) 0.71113(18) 0.1156(16) Uani 1 1 d . . . . . C28 C 0.7927(4) 0.7083(3) 0.69656(18) 0.1177(16) Uani 1 1 d . . . . . C29 C 0.5180(5) 0.8849(4) 0.55856(18) 0.1303(19) Uani 1 1 d . . . . . C30 C 0.4851(5) 0.8353(4) 0.57906(18) 0.138(2) Uani 1 1 d . . . . . H30 H 0.513539 0.802675 0.596179 0.166 Uiso 1 1 calc R U . . . C31 C 0.4121(5) 0.8347(4) 0.57409(19) 0.140(2) Uani 1 1 d . . . . . H31 H 0.390779 0.801155 0.587973 0.169 Uiso 1 1 calc R U . . . C32 C 0.3677(5) 0.8817(4) 0.5493(2) 0.135(2) Uani 1 1 d . . . . . C33 C 0.4027(6) 0.9356(4) 0.53411(17) 0.138(2) Uani 1 1 d . . . . . H33 H 0.374786 0.971480 0.520146 0.165 Uiso 1 1 calc R U . . . C34 C 0.4758(6) 0.9377(4) 0.53888(19) 0.140(2) Uani 1 1 d . . . . . H34 H 0.497761 0.975070 0.528795 0.168 Uiso 1 1 calc R U . . . C35 C 0.2906(5) 0.8691(5) 0.53453(19) 0.137(2) Uani 1 1 d . . . . . C36 C 0.2653(5) 0.8029(5) 0.5296(2) 0.157(2) Uani 1 1 d . . . . . H36 H 0.295347 0.767804 0.542957 0.189 Uiso 1 1 calc R U . . . C37 C 0.1991(6) 0.7873(4) 0.5064(3) 0.164(2) Uani 1 1 d . . . . . H37 H 0.183897 0.741903 0.504288 0.196 Uiso 1 1 calc R U . . . C38 C 0.1533(5) 0.8367(5) 0.4856(2) 0.144(2) Uani 1 1 d . . . . . C39 C 0.1745(5) 0.9028(5) 0.4931(2) 0.148(2) Uani 1 1 d . . . . . H39 H 0.142251 0.937645 0.481795 0.177 Uiso 1 1 calc R U . . . C40 C 0.2416(5) 0.9193(4) 0.5168(2) 0.142(2) Uani 1 1 d . . . . . H40 H 0.254771 0.965034 0.521077 0.170 Uiso 1 1 calc R U . . . C41 C 0.0928(4) 0.8143(4) 0.4525(2) 0.143(2) Uani 1 1 d . . . . . C42 C 0.0559(4) 0.7547(5) 0.4546(2) 0.153(2) Uani 1 1 d . . . . . H42 H 0.058475 0.734454 0.481148 0.184 Uiso 1 1 calc R U . . . C43 C 0.0164(4) 0.7247(4) 0.4200(2) 0.146(2) Uani 1 1 d . . . . . H43 H -0.007965 0.684049 0.422747 0.175 Uiso 1 1 calc R U . . . C44 C 0.0112(4) 0.7530(4) 0.3803(2) 0.139(2) Uani 1 1 d . . . . . C45 C 0.0404(4) 0.8174(4) 0.3793(2) 0.143(2) Uani 1 1 d . . . . . H45 H 0.031811 0.840259 0.353260 0.172 Uiso 1 1 calc R U . . . C46 C 0.0800(4) 0.8488(3) 0.4133(2) 0.144(2) Uani 1 1 d . . . . . H46 H 0.098669 0.892365 0.411115 0.173 Uiso 1 1 calc R U . . . C47 C -0.0125(3) 0.7134(4) 0.3412(2) 0.1288(18) Uani 1 1 d . . . . . C48 C -0.0047(3) 0.6436(4) 0.3430(2) 0.141(2) Uani 1 1 d . . . . . H48 H 0.005536 0.622262 0.369628 0.169 Uiso 1 1 calc R U . . . C49 C -0.0115(3) 0.6046(3) 0.3073(2) 0.139(2) Uani 1 1 d . . . . . H49 H -0.005866 0.557390 0.309537 0.167 Uiso 1 1 calc R U . . . C50 C -0.0265(3) 0.6350(4) 0.2680(2) 0.1290(18) Uani 1 1 d . . . . . C51 C -0.0399(3) 0.7034(4) 0.2659(2) 0.1316(18) Uani 1 1 d . . . . . H51 H -0.054010 0.724475 0.239360 0.158 Uiso 1 1 calc R U . . . C52 C -0.0329(3) 0.7416(3) 0.3022(2) 0.1340(19) Uani 1 1 d . . . . . H52 H -0.042496 0.788227 0.299913 0.161 Uiso 1 1 calc R U . . . C53 C -0.0144(4) 0.5950(4) 0.2317(2) 0.1320(18) Uani 1 1 d . . . . . C54 C -0.0307(3) 0.5259(4) 0.2275(2) 0.1366(19) Uani 1 1 d . . . . . H54 H -0.061875 0.506697 0.243292 0.164 Uiso 1 1 calc R U . . . C55 C -0.0019(4) 0.4855(3) 0.2005(2) 0.1372(19) Uani 1 1 d . . . . . H55 H -0.013320 0.439214 0.198226 0.165 Uiso 1 1 calc R U . . . C56 C 0.0437(4) 0.5129(4) 0.17667(19) 0.1332(19) Uani 1 1 d . . . . . C57 C 0.0521(4) 0.5820(4) 0.1780(2) 0.1371(19) Uani 1 1 d . . . . . H57 H 0.078485 0.602376 0.159829 0.165 Uiso 1 1 calc R U . . . C58 C 0.0238(4) 0.6223(3) 0.2046(2) 0.1359(19) Uani 1 1 d . . . . . H58 H 0.030818 0.669296 0.204241 0.163 Uiso 1 1 calc R U . . . C59 C 0.7123(4) 0.5838(5) 0.88040(16) 0.135(2) Uani 1 1 d . . . . . C60 C 0.6767(6) 0.5228(4) 0.88467(18) 0.144(2) Uani 1 1 d . . . . . H60 H 0.703959 0.482926 0.890980 0.173 Uiso 1 1 calc R U . . . C61 C 0.6047(6) 0.5204(4) 0.87992(19) 0.152(2) Uani 1 1 d . . . . . H61 H 0.582450 0.478497 0.882462 0.182 Uiso 1 1 calc R U . . . C62 C 0.5616(5) 0.5780(5) 0.87133(19) 0.139(2) Uani 1 1 d . . . . . C63 C 0.5989(6) 0.6400(5) 0.87359(16) 0.135(2) Uani 1 1 d . . . . . H63 H 0.572682 0.680603 0.872508 0.162 Uiso 1 1 calc R U . . . C64 C 0.6708(6) 0.6427(4) 0.87724(15) 0.134(2) Uani 1 1 d . . . . . H64 H 0.693697 0.685022 0.877676 0.160 Uiso 1 1 calc R U . . . C65 C 0.4851(5) 0.5711(4) 0.8546(2) 0.138(2) Uani 1 1 d . . . . . C66 C 0.4481(5) 0.5128(4) 0.8597(2) 0.149(2) Uani 1 1 d . . . . . H66 H 0.468100 0.482740 0.881710 0.178 Uiso 1 1 calc R U . . . C67 C 0.3834(5) 0.4976(4) 0.8339(3) 0.142(2) Uani 1 1 d . . . . . H67 H 0.359961 0.457060 0.838169 0.171 Uiso 1 1 calc R U . . . C68 C 0.3512(4) 0.5400(5) 0.8014(2) 0.138(2) Uani 1 1 d . . . . . C69 C 0.3853(5) 0.6022(4) 0.8003(2) 0.143(2) Uani 1 1 d . . . . . H69 H 0.362126 0.634931 0.780908 0.172 Uiso 1 1 calc R U . . . C70 C 0.4506(5) 0.6180(4) 0.8258(3) 0.144(2) Uani 1 1 d . . . . . H70 H 0.471763 0.660564 0.823773 0.172 Uiso 1 1 calc R U . . . C71 C 0.2946(4) 0.5147(4) 0.7678(2) 0.136(2) Uani 1 1 d . . . . . C72 C 0.2497(4) 0.4605(4) 0.7720(2) 0.145(2) Uani 1 1 d . . . . . H72 H 0.247647 0.446207 0.799479 0.174 Uiso 1 1 calc R U . . . C73 C 0.2091(4) 0.4278(4) 0.7388(2) 0.147(2) Uani 1 1 d . . . . . H73 H 0.181413 0.390143 0.743294 0.177 Uiso 1 1 calc R U . . . C74 C 0.2081(4) 0.4496(4) 0.6982(2) 0.1342(19) Uani 1 1 d . . . . . C75 C 0.2480(4) 0.5082(4) 0.6943(2) 0.147(2) Uani 1 1 d . . . . . H75 H 0.246236 0.525807 0.667120 0.177 Uiso 1 1 calc R U . . . C76 C 0.2889(4) 0.5404(3) 0.7280(2) 0.142(2) Uani 1 1 d . . . . . H76 H 0.313427 0.580435 0.724078 0.170 Uiso 1 1 calc R U . . . C77 C 0.1795(3) 0.4068(4) 0.6612(2) 0.1329(19) Uani 1 1 d . . . . . C78 C 0.1866(3) 0.3361(4) 0.6636(2) 0.136(2) Uani 1 1 d . . . . . H78 H 0.197424 0.315151 0.690285 0.163 Uiso 1 1 calc R U . . . C79 C 0.1784(3) 0.2972(3) 0.6283(2) 0.1288(18) Uani 1 1 d . . . . . H79 H 0.184282 0.250121 0.631001 0.155 Uiso 1 1 calc R U . . . C80 C 0.1616(3) 0.3255(4) 0.58886(19) 0.1299(18) Uani 1 1 d . . . . . C81 C 0.1467(3) 0.3949(4) 0.5861(2) 0.137(2) Uani 1 1 d . . . . . H81 H 0.130464 0.414791 0.559332 0.165 Uiso 1 1 calc R U . . . C82 C 0.1553(3) 0.4345(3) 0.6216(2) 0.1360(19) Uani 1 1 d . . . . . H82 H 0.144582 0.480886 0.618870 0.163 Uiso 1 1 calc R U . . . C83 C 0.1723(3) 0.2850(4) 0.55281(18) 0.1286(18) Uani 1 1 d . . . . . C84 C 0.1703(4) 0.2153(4) 0.55342(18) 0.138(2) Uani 1 1 d . . . . . H84 H 0.147586 0.193301 0.572786 0.165 Uiso 1 1 calc R U . . . C85 C 0.2010(4) 0.1774(3) 0.52621(19) 0.138(2) Uani 1 1 d . . . . . H85 H 0.199745 0.129929 0.527635 0.165 Uiso 1 1 calc R U . . . C86 C 0.2334(4) 0.2080(4) 0.49702(18) 0.1333(19) Uani 1 1 d . . . . . C87 C 0.2270(4) 0.2784(4) 0.49335(18) 0.137(2) Uani 1 1 d . . . . . H87 H 0.243056 0.300354 0.471280 0.164 Uiso 1 1 calc R U . . . C88 C 0.1982(4) 0.3159(3) 0.52102(18) 0.136(2) Uani 1 1 d . . . . . H88 H 0.196044 0.363230 0.518316 0.164 Uiso 1 1 calc R U . . . Si1 Si 0.53659(11) 0.82425(11) 0.76097(6) 0.1490(7) Uani 1 1 d . . . . . C1A C 0.4605(4) 0.7651(5) 0.7442(2) 0.188(3) Uani 1 1 d D U . . . H1AA H 0.475199 0.720586 0.756357 0.226 Uiso 1 1 calc R U . . . H1AB H 0.419841 0.780534 0.756066 0.226 Uiso 1 1 calc R U . . . C2A C 0.4346(5) 0.7576(5) 0.6966(3) 0.212(4) Uani 1 1 d D U . . . H2AA H 0.476827 0.753387 0.683811 0.254 Uiso 0.731(3) 1 calc R U P A 1 H2AB H 0.408535 0.798712 0.685282 0.254 Uiso 0.731(3) 1 calc R U P A 1 H2AC H 0.472110 0.735948 0.684509 0.254 Uiso 0.269(3) 1 calc R U P A 2 H2AD H 0.423936 0.802058 0.683365 0.254 Uiso 0.269(3) 1 calc R U P A 2 C3A C 0.3850(8) 0.6967(9) 0.6832(6) 0.211(6) Uani 0.731(3) 1 d D U P A 1 H3AA H 0.411314 0.655662 0.694508 0.253 Uiso 0.731(3) 1 calc R U P A 1 H3AB H 0.343155 0.700779 0.696365 0.253 Uiso 0.731(3) 1 calc R U P A 1 C4A C 0.3580(7) 0.6880(6) 0.6365(4) 0.188(4) Uani 0.731(3) 1 d D U P A 1 H4AA H 0.399215 0.681695 0.623105 0.225 Uiso 0.731(3) 1 calc R U P A 1 H4AB H 0.332260 0.729049 0.624702 0.225 Uiso 0.731(3) 1 calc R U P A 1 C5A C 0.3082(9) 0.6286(7) 0.6268(4) 0.213(5) Uani 0.731(3) 1 d D U P A 1 H5AA H 0.263552 0.637679 0.636535 0.256 Uiso 0.731(3) 1 calc R U P A 1 H5AB H 0.331312 0.588684 0.641876 0.256 Uiso 0.731(3) 1 calc R U P A 1 C6A C 0.2899(12) 0.6145(9) 0.5795(6) 0.288(9) Uani 0.731(3) 1 d D U P A 1 H6AA H 0.257606 0.575915 0.573739 0.431 Uiso 0.731(3) 1 calc R U P A 1 H6AB H 0.266322 0.653796 0.564595 0.431 Uiso 0.731(3) 1 calc R U P A 1 H6AC H 0.333978 0.604876 0.569927 0.431 Uiso 0.731(3) 1 calc R U P A 1 C13A C 0.365(2) 0.713(3) 0.6882(16) 0.227(13) Uani 0.269(3) 1 d D U P A 2 H13A H 0.379069 0.668815 0.679415 0.273 Uiso 0.269(3) 1 calc R U P A 2 H13B H 0.351631 0.707332 0.715450 0.273 Uiso 0.269(3) 1 calc R U P A 2 C14A C 0.298(2) 0.734(2) 0.6570(15) 0.250(11) Uani 0.269(3) 1 d D U P A 2 H14A H 0.313894 0.752619 0.632353 0.300 Uiso 0.269(3) 1 calc R U P A 2 H14B H 0.276820 0.771537 0.669813 0.300 Uiso 0.269(3) 1 calc R U P A 2 C15A C 0.238(3) 0.685(3) 0.6401(15) 0.268(14) Uani 0.269(3) 1 d D U P A 2 H15A H 0.192310 0.709921 0.638336 0.321 Uiso 0.269(3) 1 calc R U P A 2 H15B H 0.239161 0.650604 0.662221 0.321 Uiso 0.269(3) 1 calc R U P A 2 C16A C 0.229(4) 0.646(3) 0.5987(18) 0.32(2) Uani 0.269(3) 1 d D U P A 2 H16A H 0.186417 0.618057 0.594615 0.481 Uiso 0.269(3) 1 calc R U P A 2 H16B H 0.224264 0.678294 0.575463 0.481 Uiso 0.269(3) 1 calc R U P A 2 H16C H 0.271559 0.618415 0.599574 0.481 Uiso 0.269(3) 1 calc R U P A 2 C1B C 0.5165(4) 0.9103(4) 0.7391(2) 0.174(3) Uani 1 1 d . U . . . H1BA H 0.560844 0.937469 0.745783 0.209 Uiso 1 1 calc R U . . . H1BB H 0.501464 0.907293 0.708164 0.209 Uiso 1 1 calc R U . . . C2B C 0.4576(5) 0.9459(4) 0.7561(3) 0.206(4) Uani 1 1 d D U . . . H2BA H 0.471450 0.947107 0.787127 0.248 Uiso 1 1 calc R U . . . H2BB H 0.412478 0.920131 0.748142 0.248 Uiso 1 1 calc R U . . . C3B C 0.4444(7) 1.0184(6) 0.7393(4) 0.240(5) Uani 1 1 d D U . . . H3BA H 0.487483 1.045419 0.751064 0.288 Uiso 0.573(14) 1 calc R U P B 1 H3BB H 0.439070 1.017372 0.708509 0.288 Uiso 0.573(14) 1 calc R U P B 1 H3BC H 0.468176 1.027046 0.715780 0.288 Uiso 0.427(14) 1 calc R U P B 2 H3BD H 0.392629 1.028602 0.730420 0.288 Uiso 0.427(14) 1 calc R U P B 2 C4B C 0.3827(10) 1.0520(8) 0.7486(6) 0.228(8) Uani 0.573(14) 1 d D U P B 1 H4BA H 0.339128 1.026793 0.735165 0.274 Uiso 0.573(14) 1 calc R U P B 1 H4BB H 0.379073 1.097043 0.735611 0.274 Uiso 0.573(14) 1 calc R U P B 1 C5B C 0.3832(15) 1.0596(12) 0.7930(7) 0.257(9) Uani 0.573(14) 1 d D U P B 1 H5BA H 0.391959 1.016981 0.808746 0.308 Uiso 0.573(14) 1 calc R U P B 1 H5BB H 0.339743 1.081874 0.798213 0.308 Uiso 0.573(14) 1 calc R U P B 1 C6B C 0.4485(19) 1.1052(16) 0.8003(13) 0.310(16) Uani 0.573(14) 1 d D U P B 1 H6BA H 0.460989 1.118480 0.829863 0.465 Uiso 0.573(14) 1 calc R U P B 1 H6BB H 0.488924 1.081351 0.793067 0.465 Uiso 0.573(14) 1 calc R U P B 1 H6BC H 0.437568 1.145177 0.782707 0.465 Uiso 0.573(14) 1 calc R U P B 1 C14B C 0.479(2) 1.0572(18) 0.7784(9) 0.307(12) Uani 0.427(14) 1 d D U P B 2 H14C H 0.495448 1.098705 0.766681 0.368 Uiso 0.427(14) 1 calc R U P B 2 H14D H 0.523791 1.031412 0.789113 0.368 Uiso 0.427(14) 1 calc R U P B 2 C15B C 0.459(2) 1.0819(19) 0.8188(12) 0.249(12) Uani 0.427(14) 1 d D U P B 2 H15C H 0.444068 1.038511 0.828712 0.299 Uiso 0.427(14) 1 calc R U P B 2 H15D H 0.508060 1.088552 0.835923 0.299 Uiso 0.427(14) 1 calc R U P B 2 C16B C 0.419(2) 1.1281(17) 0.8433(14) 0.344(18) Uani 0.427(14) 1 d D U P B 2 H16D H 0.431012 1.116036 0.873018 0.516 Uiso 0.427(14) 1 calc R U P B 2 H16E H 0.432958 1.174612 0.839897 0.516 Uiso 0.427(14) 1 calc R U P B 2 H16F H 0.367222 1.123206 0.832489 0.516 Uiso 0.427(14) 1 calc R U P B 2 C1C C 0.5609(4) 0.8288(4) 0.8191(2) 0.158(2) Uani 1 1 d . U . . . H1CA H 0.517546 0.840979 0.829467 0.190 Uiso 1 1 calc R U . . . H1CB H 0.576278 0.783852 0.830260 0.190 Uiso 1 1 calc R U . . . C2C C 0.6185(6) 0.8775(6) 0.8362(2) 0.207(3) Uani 1 1 d D U . . . H2CA H 0.601056 0.922337 0.825902 0.249 Uiso 0.674(12) 1 calc R U P C 1 H2CB H 0.659771 0.866925 0.823523 0.249 Uiso 0.674(12) 1 calc R U P C 1 H2CC H 0.608933 0.922024 0.822934 0.249 Uiso 0.326(12) 1 calc R U P C 2 H2CD H 0.666099 0.861345 0.833186 0.249 Uiso 0.326(12) 1 calc R U P C 2 C3C C 0.6472(11) 0.8831(14) 0.8839(4) 0.232(7) Uani 0.674(12) 1 d D U P C 1 H3CA H 0.646199 0.838728 0.897258 0.278 Uiso 0.674(12) 1 calc R U P C 1 H3CB H 0.697233 0.899482 0.890014 0.278 Uiso 0.674(12) 1 calc R U P C 1 C4C C 0.5993(12) 0.9319(11) 0.9006(4) 0.259(7) Uani 0.674(12) 1 d D U P C 1 H4CA H 0.591887 0.972637 0.882899 0.311 Uiso 0.674(12) 1 calc R U P C 1 H4CB H 0.551946 0.911185 0.899720 0.311 Uiso 0.674(12) 1 calc R U P C 1 C5C C 0.6342(11) 0.9501(10) 0.9449(5) 0.274(8) Uani 0.674(12) 1 d D U P C 1 H5CA H 0.678254 0.976646 0.945737 0.329 Uiso 0.674(12) 1 calc R U P C 1 H5CB H 0.646899 0.909421 0.962181 0.329 Uiso 0.674(12) 1 calc R U P C 1 C6C C 0.5783(14) 0.9915(13) 0.9607(8) 0.360(13) Uani 0.674(12) 1 d D U P C 1 H6CA H 0.597655 1.005179 0.989690 0.540 Uiso 0.674(12) 1 calc R U P C 1 H6CB H 0.566235 1.031266 0.943026 0.540 Uiso 0.674(12) 1 calc R U P C 1 H6CC H 0.535073 0.964454 0.959370 0.540 Uiso 0.674(12) 1 calc R U P C 1 C13C C 0.612(3) 0.878(3) 0.8827(8) 0.256(12) Uani 0.326(12) 1 d D U P C 2 H13C H 0.561956 0.888698 0.884454 0.307 Uiso 0.326(12) 1 calc R U P C 2 H13D H 0.624669 0.833864 0.895631 0.307 Uiso 0.326(12) 1 calc R U P C 2 C14C C 0.663(2) 0.932(2) 0.9056(12) 0.249(10) Uani 0.326(12) 1 d D U P C 2 H14E H 0.669854 0.924582 0.936102 0.299 Uiso 0.326(12) 1 calc R U P C 2 H14F H 0.710448 0.925712 0.898297 0.299 Uiso 0.326(12) 1 calc R U P C 2 C15C C 0.640(3) 1.003(2) 0.8963(14) 0.307(13) Uani 0.326(12) 1 d D U P C 2 H15E H 0.680158 1.033364 0.909543 0.368 Uiso 0.326(12) 1 calc R U P C 2 H15F H 0.630979 1.010729 0.865679 0.368 Uiso 0.326(12) 1 calc R U P C 2 C16C C 0.575(3) 1.022(3) 0.912(2) 0.39(2) Uani 0.326(12) 1 d D U P C 2 H16G H 0.562230 1.068444 0.905097 0.586 Uiso 0.326(12) 1 calc R U P C 2 H16H H 0.534741 0.992759 0.898496 0.586 Uiso 0.326(12) 1 calc R U P C 2 H16I H 0.583942 1.015404 0.942380 0.586 Uiso 0.326(12) 1 calc R U P C 2 Si2 Si 0.99825(17) 0.63590(13) 0.65013(9) 0.1958(12) Uani 1 1 d . . . . . C1D C 1.0680(6) 0.6118(5) 0.6946(4) 0.223(4) Uani 1 1 d . U . . . H1DA H 1.048607 0.577698 0.711069 0.268 Uiso 1 1 calc R U . . . H1DB H 1.107770 0.591005 0.684160 0.268 Uiso 1 1 calc R U . . . C2D C 1.0983(6) 0.6713(6) 0.7240(4) 0.218(4) Uani 1 1 d . U . . . H2DA H 1.120583 0.703561 0.707700 0.262 Uiso 1 1 calc R U . . . H2DB H 1.057507 0.694310 0.732101 0.262 Uiso 1 1 calc R U . . . C3D C 1.1512(8) 0.6551(8) 0.7625(6) 0.290(6) Uani 1 1 d D U . . . H3DA H 1.190417 0.631096 0.753352 0.348 Uiso 0.561(13) 1 calc R U P D 1 H3DB H 1.127761 0.621797 0.777570 0.348 Uiso 0.561(13) 1 calc R U P D 1 H3DC H 1.196361 0.640481 0.755144 0.348 Uiso 0.439(13) 1 calc R U P D 2 H3DD H 1.133027 0.617526 0.777040 0.348 Uiso 0.439(13) 1 calc R U P D 2 C4D C 1.188(2) 0.7056(17) 0.7960(11) 0.280(11) Uani 0.561(13) 1 d D U P D 1 H4DA H 1.152528 0.734012 0.805910 0.336 Uiso 0.561(13) 1 calc R U P D 1 H4DB H 1.218847 0.682918 0.820251 0.336 Uiso 0.561(13) 1 calc R U P D 1 C5D C 1.2312(17) 0.7453(15) 0.7715(9) 0.305(12) Uani 0.561(13) 1 d D U P D 1 H5DA H 1.253393 0.714399 0.754292 0.366 Uiso 0.561(13) 1 calc R U P D 1 H5DB H 1.199036 0.775865 0.752209 0.366 Uiso 0.561(13) 1 calc R U P D 1 C6D C 1.2871(13) 0.7842(13) 0.7985(9) 0.302(14) Uani 0.561(13) 1 d D U P D 1 H6DA H 1.314097 0.809355 0.781318 0.453 Uiso 0.561(13) 1 calc R U P D 1 H6DB H 1.265314 0.815511 0.815217 0.453 Uiso 0.561(13) 1 calc R U P D 1 H6DC H 1.319655 0.754062 0.817300 0.453 Uiso 0.561(13) 1 calc R U P D 1 C14D C 1.167(3) 0.717(2) 0.7927(14) 0.301(13) Uani 0.439(13) 1 d D U P D 2 H14G H 1.166186 0.753269 0.772292 0.361 Uiso 0.439(13) 1 calc R U P D 2 H14H H 1.119937 0.720842 0.801038 0.361 Uiso 0.439(13) 1 calc R U P D 2 C15D C 1.2154(19) 0.745(2) 0.8302(13) 0.357(15) Uani 0.439(13) 1 d D U P D 2 H15G H 1.251974 0.771818 0.820092 0.429 Uiso 0.439(13) 1 calc R U P D 2 H15H H 1.240790 0.707385 0.846439 0.429 Uiso 0.439(13) 1 calc R U P D 2 C16D C 1.187(2) 0.789(2) 0.8608(11) 0.49(3) Uani 0.439(13) 1 d D U P D 2 H16J H 1.227085 0.803143 0.883399 0.738 Uiso 0.439(13) 1 calc R U P D 2 H16K H 1.163771 0.828541 0.846214 0.738 Uiso 0.439(13) 1 calc R U P D 2 H16L H 1.152507 0.763653 0.872748 0.738 Uiso 0.439(13) 1 calc R U P D 2 C1E C 1.0342(6) 0.7123(6) 0.6249(4) 0.256(5) Uani 1 1 d D U . . . H1EC H 0.999578 0.725222 0.598986 0.307 Uiso 0.579(2) 1 calc R U P E 1 H1ED H 1.040201 0.750653 0.644516 0.307 Uiso 0.579(2) 1 calc R U P E 1 H1EA H 1.046842 0.747041 0.646851 0.307 Uiso 0.421(2) 1 calc R U P E -2 H1EB H 1.079313 0.698448 0.617152 0.307 Uiso 0.421(2) 1 calc R U P E -2 C2E C 1.1091(8) 0.6937(8) 0.6142(5) 0.198(5) Uani 0.579(2) 1 d D U P E 1 H2EA H 1.137994 0.667069 0.637375 0.237 Uiso 0.579(2) 1 calc R U P E 1 H2EB H 1.101111 0.666334 0.588387 0.237 Uiso 0.579(2) 1 calc R U P E 1 C3E C 1.1504(10) 0.7585(9) 0.6079(5) 0.209(6) Uani 0.579(2) 1 d D U P E 1 H3EA H 1.182917 0.748418 0.588885 0.251 Uiso 0.579(2) 1 calc R U P E 1 H3EB H 1.115442 0.792369 0.593874 0.251 Uiso 0.579(2) 1 calc R U P E 1 C4E C 1.1931(9) 0.7877(7) 0.6472(5) 0.172(5) Uani 0.579(2) 1 d D U P E 1 H4EA H 1.229293 0.754282 0.660338 0.206 Uiso 0.579(2) 1 calc R U P E 1 H4EB H 1.160706 0.795025 0.666674 0.206 Uiso 0.579(2) 1 calc R U P E 1 C5E C 1.2323(8) 0.8542(7) 0.6433(4) 0.163(4) Uani 0.579(2) 1 d D U P E 1 H5EA H 1.271800 0.845278 0.628764 0.196 Uiso 0.579(2) 1 calc R U P E 1 H5EB H 1.198410 0.885262 0.625524 0.196 Uiso 0.579(2) 1 calc R U P E 1 C6E C 1.2623(10) 0.8872(10) 0.6837(6) 0.199(6) Uani 0.579(2) 1 d D U P E 1 H6EA H 1.314694 0.888147 0.688389 0.299 Uiso 0.579(2) 1 calc R U P E 1 H6EB H 1.248073 0.862310 0.706407 0.299 Uiso 0.579(2) 1 calc R U P E 1 H6EC H 1.244006 0.933085 0.683101 0.299 Uiso 0.579(2) 1 calc R U P E 1 C12E C 0.9895(14) 0.7436(13) 0.5884(9) 0.321(12) Uani 0.421(2) 1 d D U P E -2 H12A H 0.945254 0.759042 0.596625 0.385 Uiso 0.421(2) 1 calc R U P E -2 H12B H 0.975028 0.708260 0.567026 0.385 Uiso 0.421(2) 1 calc R U P E -2 C13E C 1.0185(15) 0.8035(15) 0.5665(9) 0.292(10) Uani 0.421(2) 1 d D U P E -2 H13E H 1.058672 0.824219 0.586821 0.350 Uiso 0.421(2) 1 calc R U P E -2 H13F H 1.038262 0.785764 0.543054 0.350 Uiso 0.421(2) 1 calc R U P E -2 C14E C 0.965(2) 0.8575(16) 0.5495(13) 0.277(11) Uani 0.421(2) 1 d D U P E -2 H14I H 0.970122 0.893213 0.570946 0.333 Uiso 0.421(2) 1 calc R U P E -2 H14J H 0.916455 0.838038 0.547057 0.333 Uiso 0.421(2) 1 calc R U P E -2 C15E C 0.966(2) 0.8906(14) 0.5082(8) 0.284(12) Uani 0.421(2) 1 d D U P E -2 H15I H 0.997670 0.863566 0.494288 0.340 Uiso 0.421(2) 1 calc R U P E -2 H15J H 0.917232 0.887922 0.490466 0.340 Uiso 0.421(2) 1 calc R U P E -2 C16E C 0.990(2) 0.9625(14) 0.5080(11) 0.317(16) Uani 0.421(2) 1 d D U P E -2 H16M H 0.988348 0.976788 0.479113 0.475 Uiso 0.421(2) 1 calc R U P E -2 H16N H 0.958786 0.990909 0.520502 0.475 Uiso 0.421(2) 1 calc R U P E -2 H16O H 1.039657 0.966422 0.524344 0.475 Uiso 0.421(2) 1 calc R U P E -2 C1F C 0.9775(8) 0.5569(6) 0.6197(4) 0.258(6) Uani 1 1 d . U . . . H1FA H 1.022510 0.539072 0.613689 0.310 Uiso 1 1 calc R U . . . H1FB H 0.959634 0.523628 0.637464 0.310 Uiso 1 1 calc R U . . . C2F C 0.9255(11) 0.5630(7) 0.5807(5) 0.327(7) Uani 1 1 d D U . . . H2FA H 0.941752 0.595306 0.561715 0.392 Uiso 0.575(12) 1 calc R U P F 1 H2FB H 0.878473 0.577767 0.585501 0.392 Uiso 0.575(12) 1 calc R U P F 1 H2FC H 0.944170 0.600589 0.566419 0.392 Uiso 0.425(12) 1 calc R U P F 2 H2FD H 0.882720 0.581167 0.589347 0.392 Uiso 0.425(12) 1 calc R U P F 2 C3F C 0.921(2) 0.4919(11) 0.5624(8) 0.365(12) Uani 0.575(12) 1 d D U P F 1 H3FA H 0.959586 0.464104 0.579033 0.438 Uiso 0.575(12) 1 calc R U P F 1 H3FB H 0.874381 0.471591 0.564287 0.438 Uiso 0.575(12) 1 calc R U P F 1 C4F C 0.927(2) 0.4929(13) 0.5180(8) 0.389(13) Uani 0.575(12) 1 d D U P F 1 H4FA H 0.971868 0.517031 0.516557 0.467 Uiso 0.575(12) 1 calc R U P F 1 H4FB H 0.886750 0.519192 0.501785 0.467 Uiso 0.575(12) 1 calc R U P F 1 C5F C 0.928(2) 0.4245(15) 0.4961(8) 0.410(17) Uani 0.575(12) 1 d D U P F 1 H5FA H 0.970109 0.423359 0.482638 0.492 Uiso 0.575(12) 1 calc R U P F 1 H5FB H 0.935328 0.388809 0.517587 0.492 Uiso 0.575(12) 1 calc R U P F 1 C6F C 0.8639(19) 0.4099(15) 0.4645(12) 0.46(2) Uani 0.575(12) 1 d D U P F 1 H6FA H 0.868652 0.365963 0.452062 0.685 Uiso 0.575(12) 1 calc R U P F 1 H6FB H 0.822398 0.409640 0.477602 0.685 Uiso 0.575(12) 1 calc R U P F 1 H6FC H 0.857231 0.444241 0.442601 0.685 Uiso 0.575(12) 1 calc R U P F 1 C13F C 0.893(3) 0.5147(19) 0.5439(11) 0.358(13) Uani 0.425(12) 1 d D U P F 2 H13G H 0.868424 0.542131 0.519720 0.429 Uiso 0.425(12) 1 calc R U P F 2 H13H H 0.932741 0.490945 0.535249 0.429 Uiso 0.425(12) 1 calc R U P F 2 C14F C 0.840(3) 0.4630(19) 0.5528(14) 0.427(17) Uani 0.425(12) 1 d D U P F 2 H14K H 0.797805 0.489998 0.555250 0.512 Uiso 0.425(12) 1 calc R U P F 2 H14L H 0.861591 0.448166 0.581704 0.512 Uiso 0.425(12) 1 calc R U P F 2 C15F C 0.807(3) 0.3988(19) 0.5313(13) 0.45(2) Uani 0.425(12) 1 d D U P F 2 H15K H 0.846148 0.371383 0.524354 0.542 Uiso 0.425(12) 1 calc R U P F 2 H15L H 0.774532 0.411246 0.504483 0.542 Uiso 0.425(12) 1 calc R U P F 2 C16F C 0.765(4) 0.354(2) 0.557(2) 0.50(3) Uani 0.425(12) 1 d D U P F 2 H16P H 0.746046 0.314920 0.539890 0.750 Uiso 0.425(12) 1 calc R U P F 2 H16Q H 0.796509 0.340160 0.582754 0.750 Uiso 0.425(12) 1 calc R U P F 2 H16R H 0.724664 0.380151 0.562819 0.750 Uiso 0.425(12) 1 calc R U P F 2 C1H C 0.8495(19) 0.9280(15) 0.6309(8) 0.205(11) Uani 0.421(2) 1 d D U P E 3 H1HA H 0.894062 0.923999 0.652164 0.307 Uiso 0.421(2) 1 calc R U P E 3 H1HB H 0.814177 0.896077 0.636952 0.307 Uiso 0.421(2) 1 calc R U P E 3 H1HC H 0.858920 0.918460 0.603168 0.307 Uiso 0.421(2) 1 calc R U P E 3 C2H C 0.8200(19) 0.9995(18) 0.6314(11) 0.218(10) Uani 0.421(2) 1 d D U P E 3 H2HA H 0.856797 1.031212 0.626087 0.262 Uiso 0.421(2) 1 calc R U P E 3 H2HB H 0.812154 1.008880 0.659795 0.262 Uiso 0.421(2) 1 calc R U P E 3 C3H C 0.7494(18) 1.0132(16) 0.5993(10) 0.204(10) Uani 0.421(2) 1 d D U P E 3 H3HA H 0.755644 1.005204 0.570362 0.244 Uiso 0.421(2) 1 calc R U P E 3 H3HB H 0.710650 0.983823 0.604584 0.244 Uiso 0.421(2) 1 calc R U P E 3 C4H C 0.7322(10) 1.0858(14) 0.6053(6) 0.183(9) Uani 0.421(2) 1 d D U P E 3 H4HA H 0.769426 1.114724 0.597663 0.220 Uiso 0.421(2) 1 calc R U P E 3 H4HB H 0.731386 1.094108 0.635015 0.220 Uiso 0.421(2) 1 calc R U P E 3 C5H C 0.6567(18) 1.103(2) 0.5766(13) 0.242(13) Uani 0.421(2) 1 d D U P E 3 H5HA H 0.659814 1.100000 0.546848 0.290 Uiso 0.421(2) 1 calc R U P E 3 H5HB H 0.621226 1.069493 0.581499 0.290 Uiso 0.421(2) 1 calc R U P E 3 C6H C 0.6304(19) 1.174(2) 0.5854(14) 0.275(15) Uani 0.421(2) 1 d D U P E 3 H6HA H 0.583498 1.182509 0.566987 0.413 Uiso 0.421(2) 1 calc R U P E 3 H6HB H 0.626240 1.177000 0.614728 0.413 Uiso 0.421(2) 1 calc R U P E 3 H6HC H 0.664827 1.207505 0.580079 0.413 Uiso 0.421(2) 1 calc R U P E 3 C1I C 0.6810(19) 1.0982(18) 0.5836(11) 0.300(14) Uani 0.579(2) 1 d D U P E 1 H1IA H 0.731957 1.096719 0.597208 0.450 Uiso 0.579(2) 1 calc R U P E 1 H1IB H 0.653284 1.073624 0.600648 0.450 Uiso 0.579(2) 1 calc R U P E 1 H1IC H 0.673826 1.077600 0.555781 0.450 Uiso 0.579(2) 1 calc R U P E 1 C2I C 0.6553(15) 1.1726(18) 0.5790(12) 0.305(13) Uani 0.579(2) 1 d D U P E 1 H2IA H 0.664873 1.192692 0.607373 0.366 Uiso 0.579(2) 1 calc R U P E 1 H2IB H 0.685326 1.196651 0.562700 0.366 Uiso 0.579(2) 1 calc R U P E 1 C3I C 0.5754(12) 1.1861(11) 0.5581(7) 0.252(9) Uani 0.579(2) 1 d D U P E 1 H3IA H 0.570181 1.188131 0.527271 0.303 Uiso 0.579(2) 1 calc R U P E 1 H3IB H 0.545732 1.148501 0.564367 0.303 Uiso 0.579(2) 1 calc R U P E 1 C4I C 0.5485(16) 1.2503(14) 0.5729(7) 0.312(11) Uani 0.579(2) 1 d D U P E 1 H4IA H 0.535025 1.242388 0.600130 0.375 Uiso 0.579(2) 1 calc R U P E 1 H4IB H 0.587401 1.283934 0.577458 0.375 Uiso 0.579(2) 1 calc R U P E 1 C5I C 0.4856(18) 1.2769(16) 0.5424(10) 0.367(13) Uani 0.579(2) 1 d D U P E 1 H5IA H 0.469804 1.317063 0.555736 0.440 Uiso 0.579(2) 1 calc R U P E 1 H5IB H 0.447093 1.243244 0.540876 0.440 Uiso 0.579(2) 1 calc R U P E 1 C6I C 0.485(2) 1.2964(14) 0.4979(10) 0.339(14) Uani 0.579(2) 1 d D U P E 1 H6IA H 0.436799 1.312506 0.484394 0.509 Uiso 0.579(2) 1 calc R U P E 1 H6IB H 0.519828 1.332059 0.497621 0.509 Uiso 0.579(2) 1 calc R U P E 1 H6IC H 0.496882 1.257479 0.482608 0.509 Uiso 0.579(2) 1 calc R U P E 1 C1J C 0.262(4) 1.597(4) 0.4106(19) 0.60(4) Uani 0.421(2) 1 d D U P E 3 H1JA H 0.225279 1.600904 0.427222 0.895 Uiso 0.421(2) 1 calc R U P E 3 H1JB H 0.304414 1.574574 0.427429 0.895 Uiso 0.421(2) 1 calc R U P E 3 H1JC H 0.275081 1.641044 0.402137 0.895 Uiso 0.421(2) 1 calc R U P E 3 C2J C 0.232(3) 1.555(3) 0.3715(17) 0.490(19) Uani 0.421(2) 1 d D U P E 3 H2JA H 0.217310 1.511248 0.381549 0.588 Uiso 0.421(2) 1 calc R U P E 3 H2JB H 0.188230 1.577144 0.356475 0.588 Uiso 0.421(2) 1 calc R U P E 3 C3J C 0.276(2) 1.538(3) 0.3386(16) 0.468(18) Uani 0.421(2) 1 d D U P E 3 H3JA H 0.304904 1.497721 0.348503 0.562 Uiso 0.421(2) 1 calc R U P E 3 H3JB H 0.309463 1.575176 0.338148 0.562 Uiso 0.421(2) 1 calc R U P E 3 C4J C 0.237(3) 1.524(3) 0.2930(16) 0.417(18) Uani 0.421(2) 1 d D U P E 3 H4JA H 0.253638 1.481224 0.283988 0.500 Uiso 0.421(2) 1 calc R U P E 3 H4JB H 0.184774 1.519940 0.292050 0.500 Uiso 0.421(2) 1 calc R U P E 3 C5J C 0.247(3) 1.578(2) 0.2622(16) 0.41(2) Uani 0.421(2) 1 d D U P E 3 H5JA H 0.212557 1.613515 0.265225 0.496 Uiso 0.421(2) 1 calc R U P E 3 H5JB H 0.295153 1.596686 0.273956 0.496 Uiso 0.421(2) 1 calc R U P E 3 C6J C 0.243(3) 1.573(3) 0.2166(16) 0.48(3) Uani 0.421(2) 1 d D U P E 3 H6JA H 0.252633 1.617606 0.205898 0.719 Uiso 0.421(2) 1 calc R U P E 3 H6JB H 0.278886 1.541443 0.211263 0.719 Uiso 0.421(2) 1 calc R U P E 3 H6JC H 0.195155 1.558503 0.202412 0.719 Uiso 0.421(2) 1 calc R U P E 3 C1K C 1.207(4) 0.703(3) 0.601(3) 0.26(2) Uani 0.152(3) 1 d D U P G 3 H1KA H 1.193151 0.660779 0.585394 0.385 Uiso 0.152(3) 1 calc R U P G 3 H1KB H 1.251030 0.719865 0.593242 0.385 Uiso 0.152(3) 1 calc R U P G 3 H1KC H 1.216523 0.694124 0.630830 0.385 Uiso 0.152(3) 1 calc R U P G 3 C2K C 1.148(4) 0.754(3) 0.589(2) 0.222(14) Uani 0.152(3) 1 d D U P G 3 H2KA H 1.138022 0.760294 0.557976 0.266 Uiso 0.152(3) 1 calc R U P G 3 H2KB H 1.103636 0.734643 0.595433 0.266 Uiso 0.152(3) 1 calc R U P G 3 C3K C 1.160(3) 0.822(3) 0.6095(14) 0.198(11) Uani 0.152(3) 1 d D U P G 3 H3KA H 1.113459 0.843486 0.608474 0.238 Uiso 0.152(3) 1 calc R U P G 3 H3KB H 1.186634 0.850128 0.592795 0.238 Uiso 0.152(3) 1 calc R U P G 3 C4K C 1.203(2) 0.822(4) 0.6552(14) 0.188(13) Uani 0.152(3) 1 d D U P G 3 H4KA H 1.193047 0.864044 0.668686 0.225 Uiso 0.152(3) 1 calc R U P G 3 H4KB H 1.184855 0.784590 0.670193 0.225 Uiso 0.152(3) 1 calc R U P G 3 C5K C 1.283(2) 0.814(3) 0.6605(14) 0.169(11) Uani 0.152(3) 1 d D U P G 3 H5KA H 1.303344 0.859787 0.662869 0.203 Uiso 0.152(3) 1 calc R U P G 3 H5KB H 1.291220 0.794978 0.634067 0.203 Uiso 0.152(3) 1 calc R U P G 3 C6K C 1.328(2) 0.773(3) 0.6961(11) 0.174(17) Uani 0.152(3) 1 d D U P G 3 H6KA H 1.377923 0.774395 0.694104 0.261 Uiso 0.152(3) 1 calc R U P G 3 H6KB H 1.322794 0.792077 0.723018 0.261 Uiso 0.152(3) 1 calc R U P G 3 H6KC H 1.310578 0.726776 0.693996 0.261 Uiso 0.152(3) 1 calc R U P G 3 C1L C 0.960(3) 0.802(2) 0.5340(17) 0.294(19) Uani 0.251(3) 1 d D U P H 4 H1LA H 0.999576 0.771322 0.532233 0.441 Uiso 0.251(3) 1 calc R U P H 4 H1LB H 0.941706 0.790715 0.559018 0.441 Uiso 0.251(3) 1 calc R U P H 4 H1LC H 0.921457 0.796147 0.508985 0.441 Uiso 0.251(3) 1 calc R U P H 4 C2L C 0.986(3) 0.873(3) 0.537(2) 0.262(12) Uani 0.251(3) 1 d D U P H 4 H2LA H 1.006399 0.882337 0.511761 0.315 Uiso 0.251(3) 1 calc R U P H 4 H2LB H 1.026555 0.876930 0.561564 0.315 Uiso 0.251(3) 1 calc R U P H 4 C3L C 0.933(2) 0.929(2) 0.5398(12) 0.253(11) Uani 0.251(3) 1 d D U P H 4 H3LA H 0.954399 0.971920 0.533512 0.304 Uiso 0.251(3) 1 calc R U P H 4 H3LB H 0.889909 0.921670 0.517069 0.304 Uiso 0.251(3) 1 calc R U P H 4 C4L C 0.908(2) 0.939(2) 0.5783(12) 0.200(12) Uani 0.251(3) 1 d D U P H 4 H4LA H 0.892690 0.985916 0.572886 0.240 Uiso 0.251(3) 1 calc R U P H 4 H4LB H 0.955908 0.942657 0.596953 0.240 Uiso 0.251(3) 1 calc R U P H 4 C5L C 0.869(3) 0.927(3) 0.6119(15) 0.205(12) Uani 0.251(3) 1 d D U P H 4 H5LA H 0.901700 0.905243 0.635636 0.247 Uiso 0.251(3) 1 calc R U P H 4 H5LB H 0.829050 0.895626 0.601337 0.247 Uiso 0.251(3) 1 calc R U P H 4 C6L C 0.837(4) 0.990(4) 0.629(2) 0.233(18) Uani 0.251(3) 1 d D U P H 4 H6LA H 0.787107 0.995143 0.614086 0.349 Uiso 0.251(3) 1 calc R U P H 4 H6LB H 0.864638 1.029363 0.623587 0.349 Uiso 0.251(3) 1 calc R U P H 4 H6LC H 0.840249 0.984876 0.658746 0.349 Uiso 0.251(3) 1 calc R U P H 4 C1M C 0.991(3) 0.907(2) 0.5271(13) 0.263(16) Uani 0.327(3) 1 d D U P I 5 H1MA H 1.030986 0.885293 0.518032 0.395 Uiso 0.327(3) 1 calc R U P I 5 H1MB H 0.950353 0.911495 0.503180 0.395 Uiso 0.327(3) 1 calc R U P I 5 H1MC H 1.005991 0.951628 0.538282 0.395 Uiso 0.327(3) 1 calc R U P I 5 C2M C 0.969(3) 0.865(2) 0.5609(19) 0.278(11) Uani 0.327(3) 1 d D U P I 5 H2MA H 0.957996 0.820466 0.548397 0.334 Uiso 0.327(3) 1 calc R U P I 5 H2MB H 1.013009 0.860148 0.583104 0.334 Uiso 0.327(3) 1 calc R U P I 5 C3M C 0.9109(19) 0.8805(17) 0.5830(10) 0.244(10) Uani 0.327(3) 1 d D U P I 5 H3MA H 0.873803 0.846543 0.572114 0.293 Uiso 0.327(3) 1 calc R U P I 5 H3MB H 0.931296 0.867082 0.612371 0.293 Uiso 0.327(3) 1 calc R U P I 5 C4M C 0.869(2) 0.941(2) 0.5873(13) 0.231(12) Uani 0.327(3) 1 d D U P I 5 H4MA H 0.839635 0.948321 0.558862 0.277 Uiso 0.327(3) 1 calc R U P I 5 H4MB H 0.905337 0.977306 0.591808 0.277 Uiso 0.327(3) 1 calc R U P I 5 C5M C 0.820(2) 0.958(2) 0.6166(11) 0.233(12) Uani 0.327(3) 1 d D U P I 5 H5MA H 0.849257 0.967572 0.644826 0.279 Uiso 0.327(3) 1 calc R U P I 5 H5MB H 0.789377 0.918958 0.618874 0.279 Uiso 0.327(3) 1 calc R U P I 5 C6M C 0.770(2) 1.020(2) 0.6023(18) 0.228(16) Uani 0.327(3) 1 d D U P I 5 H6MA H 0.739620 1.027951 0.622636 0.342 Uiso 0.327(3) 1 calc R U P I 5 H6MB H 0.798980 1.059807 0.600688 0.342 Uiso 0.327(3) 1 calc R U P I 5 H6MC H 0.738996 1.011108 0.574691 0.342 Uiso 0.327(3) 1 calc R U P I 5 C1N C 0.574(3) 1.265(3) 0.5395(14) 0.371(18) Uani 0.421(2) 1 d D U P E 3 H1NA H 0.626396 1.265510 0.547211 0.557 Uiso 0.421(2) 1 calc R U P E 3 H1NB H 0.554641 1.269582 0.564798 0.557 Uiso 0.421(2) 1 calc R U P E 3 H1NC H 0.557430 1.223010 0.525353 0.557 Uiso 0.421(2) 1 calc R U P E 3 C2N C 0.548(2) 1.324(2) 0.5101(16) 0.405(17) Uani 0.421(2) 1 d D U P E 3 H2NA H 0.568526 1.319341 0.484894 0.486 Uiso 0.421(2) 1 calc R U P E 3 H2NB H 0.565739 1.365886 0.524317 0.486 Uiso 0.421(2) 1 calc R U P E 3 C3N C 0.466(3) 1.327(3) 0.4963(17) 0.385(17) Uani 0.421(2) 1 d D U P E 3 H3NA H 0.449110 1.280383 0.496917 0.462 Uiso 0.421(2) 1 calc R U P E 3 H3NB H 0.449761 1.351012 0.518976 0.462 Uiso 0.421(2) 1 calc R U P E 3 C4N C 0.425(3) 1.356(3) 0.4562(17) 0.420(18) Uani 0.421(2) 1 d D U P E 3 H4NA H 0.391061 1.321927 0.442358 0.504 Uiso 0.421(2) 1 calc R U P E 3 H4NB H 0.459741 1.363906 0.437992 0.504 Uiso 0.421(2) 1 calc R U P E 3 C5N C 0.383(3) 1.422(2) 0.4566(17) 0.456(19) Uani 0.421(2) 1 d D U P E 3 H5NA H 0.344941 1.413434 0.472314 0.547 Uiso 0.421(2) 1 calc R U P E 3 H5NB H 0.415772 1.455635 0.472423 0.547 Uiso 0.421(2) 1 calc R U P E 3 C6N C 0.348(3) 1.451(3) 0.414(2) 0.49(2) Uani 0.421(2) 1 d D U P E 3 H6NA H 0.322662 1.492707 0.418408 0.731 Uiso 0.421(2) 1 calc R U P E 3 H6NB H 0.384921 1.461637 0.398511 0.731 Uiso 0.421(2) 1 calc R U P E 3 H6NC H 0.313834 1.419284 0.398402 0.731 Uiso 0.421(2) 1 calc R U P E 3 C1O C 0.390(3) 1.368(2) 0.4403(16) 0.46(2) Uani 0.579(2) 1 d D U P E 4 H1OA H 0.399580 1.320816 0.435388 0.684 Uiso 0.579(2) 1 calc R U P E 4 H1OB H 0.434021 1.393989 0.442772 0.684 Uiso 0.579(2) 1 calc R U P E 4 H1OC H 0.372487 1.371976 0.466294 0.684 Uiso 0.579(2) 1 calc R U P E 4 C2O C 0.334(2) 1.3941(17) 0.4043(14) 0.455(18) Uani 0.579(2) 1 d D U P E 4 H2OA H 0.354058 1.384100 0.379470 0.546 Uiso 0.579(2) 1 calc R U P E 4 H2OB H 0.293544 1.362451 0.402603 0.546 Uiso 0.579(2) 1 calc R U P E 4 C3O C 0.298(2) 1.4601(19) 0.3938(13) 0.484(18) Uani 0.579(2) 1 d D U P E 4 H3OA H 0.335106 1.495141 0.397642 0.581 Uiso 0.579(2) 1 calc R U P E 4 H3OB H 0.267742 1.468900 0.414410 0.581 Uiso 0.579(2) 1 calc R U P E 4 C4O C 0.251(2) 1.4683(16) 0.3507(11) 0.468(16) Uani 0.579(2) 1 d D U P E 4 H4OA H 0.284957 1.469658 0.331682 0.562 Uiso 0.579(2) 1 calc R U P E 4 H4OB H 0.225085 1.425315 0.344860 0.562 Uiso 0.579(2) 1 calc R U P E 4 C5O C 0.197(2) 1.521(2) 0.3345(11) 0.457(17) Uani 0.579(2) 1 d D U P E 4 H5OA H 0.151969 1.507721 0.343082 0.548 Uiso 0.579(2) 1 calc R U P E 4 H5OB H 0.213439 1.562726 0.349658 0.548 Uiso 0.579(2) 1 calc R U P E 4 C6O C 0.1771(13) 1.5373(11) 0.2894(9) 0.295(13) Uani 0.579(2) 1 d D U P E 4 H6OA H 0.216622 1.525208 0.276112 0.442 Uiso 0.579(2) 1 calc R U P E 4 H6OB H 0.167621 1.585448 0.285954 0.442 Uiso 0.579(2) 1 calc R U P E 4 H6OC H 0.134001 1.512342 0.276123 0.442 Uiso 0.579(2) 1 calc R U P E 4 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 C1 0.144(5) 0.152(5) 0.092(4) 0.006(4) 0.031(4) 0.004(4) C2 0.147(5) 0.149(5) 0.094(4) 0.011(3) 0.030(4) 0.010(4) C3 0.140(5) 0.156(5) 0.091(4) 0.015(3) 0.020(4) 0.010(4) C4 0.136(5) 0.143(5) 0.088(4) -0.002(4) 0.034(4) 0.004(4) C5 0.156(6) 0.131(4) 0.087(4) -0.001(4) 0.026(4) -0.008(4) N1 0.157(4) 0.143(4) 0.080(3) 0.003(3) 0.024(3) 0.006(3) C6 0.156(6) 0.130(5) 0.099(5) 0.007(4) 0.028(5) 0.008(4) C7 0.167(7) 0.131(4) 0.092(4) 0.006(3) 0.035(5) 0.006(4) C8 0.187(7) 0.142(5) 0.100(5) 0.012(4) 0.033(4) 0.018(5) C9 0.188(7) 0.142(5) 0.094(4) 0.007(4) 0.038(5) 0.010(5) C10 0.180(6) 0.144(5) 0.092(4) 0.008(4) 0.038(4) -0.001(5) C11 0.161(6) 0.141(5) 0.091(5) 0.005(4) 0.029(5) 0.007(4) N2 0.164(5) 0.147(4) 0.091(3) -0.003(3) 0.041(3) 0.005(3) C12 0.157(6) 0.140(5) 0.094(5) -0.005(4) 0.044(4) 0.002(4) C13 0.155(6) 0.129(4) 0.092(4) 0.007(3) 0.030(4) 0.014(4) C14 0.164(6) 0.145(5) 0.116(4) 0.006(4) 0.054(5) 0.024(5) C15 0.181(7) 0.133(5) 0.133(5) 0.005(4) 0.065(5) 0.013(5) C16 0.158(6) 0.129(4) 0.113(5) 0.008(3) 0.044(4) 0.010(4) C17 0.134(5) 0.119(4) 0.099(4) 0.000(3) 0.033(4) 0.001(4) C18 0.122(5) 0.124(4) 0.099(4) -0.004(4) 0.025(4) 0.003(4) N3 0.128(4) 0.123(3) 0.104(4) -0.002(3) 0.020(3) 0.000(3) C19 0.141(5) 0.137(5) 0.087(4) 0.000(4) 0.016(4) -0.001(4) C20 0.142(5) 0.144(5) 0.103(5) 0.001(4) 0.012(4) 0.006(4) C21 0.161(6) 0.167(6) 0.100(5) 0.008(4) 0.023(4) 0.021(5) C22 0.161(6) 0.164(5) 0.095(4) 0.008(4) 0.025(4) 0.021(5) C23 0.171(7) 0.150(5) 0.085(4) 0.001(4) 0.024(4) 0.016(5) C24 0.138(5) 0.133(5) 0.092(4) 0.000(4) 0.018(4) 0.011(4) N4 0.140(4) 0.138(4) 0.080(3) -0.004(3) 0.021(3) -0.001(3) C25 0.131(5) 0.127(4) 0.083(4) -0.002(3) 0.017(4) 0.001(4) C26 0.127(5) 0.140(4) 0.081(4) -0.001(3) 0.023(4) 0.003(4) C27 0.129(5) 0.127(4) 0.092(4) -0.002(3) 0.025(4) 0.009(4) C28 0.137(5) 0.122(4) 0.096(4) -0.003(3) 0.028(4) 0.001(4) C29 0.163(7) 0.139(5) 0.086(4) -0.002(4) 0.019(4) 0.003(5) C30 0.160(7) 0.160(6) 0.095(4) 0.013(4) 0.028(4) 0.008(5) C31 0.170(7) 0.160(6) 0.089(4) 0.015(4) 0.026(4) 0.008(5) C32 0.155(7) 0.157(6) 0.089(4) -0.005(4) 0.019(4) -0.005(6) C33 0.183(8) 0.136(6) 0.094(4) 0.001(3) 0.029(5) 0.015(5) C34 0.168(7) 0.153(6) 0.098(4) 0.000(4) 0.027(4) 0.002(6) C35 0.173(8) 0.145(6) 0.093(4) 0.006(4) 0.029(4) 0.002(7) C36 0.177(8) 0.168(8) 0.114(5) 0.018(4) 0.002(5) -0.005(6) C37 0.183(8) 0.174(7) 0.126(5) 0.018(5) 0.017(5) -0.016(7) C38 0.162(7) 0.167(7) 0.101(5) 0.003(5) 0.026(5) -0.002(6) C39 0.160(7) 0.168(8) 0.116(5) -0.014(4) 0.031(5) 0.002(5) C40 0.172(7) 0.149(6) 0.106(4) -0.011(4) 0.031(5) 0.003(6) C41 0.150(6) 0.160(6) 0.120(6) -0.006(5) 0.032(5) -0.002(5) C42 0.158(6) 0.188(7) 0.113(6) 0.006(5) 0.030(5) -0.010(5) C43 0.156(6) 0.169(6) 0.114(5) 0.014(5) 0.032(4) -0.007(5) C44 0.142(5) 0.155(6) 0.119(6) -0.002(5) 0.027(4) 0.011(4) C45 0.180(6) 0.127(5) 0.117(5) 0.002(4) 0.020(4) 0.008(5) C46 0.176(6) 0.145(5) 0.107(5) -0.003(5) 0.022(4) 0.002(4) C47 0.139(5) 0.123(5) 0.126(6) 0.002(4) 0.032(4) 0.011(4) C48 0.150(5) 0.157(7) 0.115(5) 0.011(4) 0.028(4) 0.006(4) C49 0.153(5) 0.141(5) 0.124(5) 0.013(5) 0.031(4) 0.005(4) C50 0.137(5) 0.130(5) 0.120(5) -0.009(4) 0.028(4) -0.001(4) C51 0.139(5) 0.133(6) 0.120(5) 0.006(4) 0.022(4) 0.011(4) C52 0.149(5) 0.135(5) 0.112(5) 0.001(5) 0.016(4) 0.007(4) C53 0.135(5) 0.132(6) 0.126(5) 0.009(4) 0.022(4) 0.006(4) C54 0.136(5) 0.140(6) 0.133(5) -0.009(4) 0.028(4) 0.003(4) C55 0.144(5) 0.128(5) 0.133(5) -0.009(4) 0.014(4) 0.002(4) C56 0.146(5) 0.145(6) 0.110(4) 0.008(4) 0.030(4) 0.011(5) C57 0.158(6) 0.133(6) 0.119(5) 0.008(4) 0.027(4) 0.005(4) C58 0.161(6) 0.136(5) 0.114(4) 0.008(4) 0.037(4) 0.011(4) C59 0.154(7) 0.175(7) 0.077(3) 0.016(4) 0.030(3) 0.024(7) C60 0.163(7) 0.170(7) 0.105(4) 0.034(4) 0.041(4) 0.025(6) C61 0.174(8) 0.177(7) 0.113(5) 0.039(4) 0.050(5) 0.022(7) C62 0.157(7) 0.172(7) 0.093(4) 0.020(4) 0.039(4) 0.008(8) C63 0.154(7) 0.174(8) 0.084(4) 0.006(4) 0.039(4) 0.024(6) C64 0.163(7) 0.162(6) 0.078(3) 0.004(3) 0.031(4) 0.015(6) C65 0.172(8) 0.158(6) 0.094(4) 0.014(4) 0.050(5) 0.013(6) C66 0.179(7) 0.169(7) 0.106(5) 0.018(4) 0.046(5) 0.001(6) C67 0.181(7) 0.151(5) 0.110(5) 0.004(5) 0.066(5) 0.003(5) C68 0.166(6) 0.157(6) 0.102(5) 0.005(5) 0.054(5) 0.004(6) C69 0.178(7) 0.146(6) 0.118(5) 0.013(4) 0.059(6) 0.023(5) C70 0.165(7) 0.162(6) 0.109(5) -0.006(5) 0.041(5) 0.004(6) C71 0.160(6) 0.156(6) 0.100(5) 0.001(4) 0.049(5) 0.002(5) C72 0.164(6) 0.176(6) 0.108(5) 0.000(5) 0.056(5) 0.005(5) C73 0.170(6) 0.175(6) 0.111(5) -0.004(5) 0.064(5) 0.004(5) C74 0.150(5) 0.161(6) 0.101(5) -0.003(4) 0.049(4) 0.015(5) C75 0.175(6) 0.147(6) 0.133(6) 0.008(5) 0.063(5) 0.015(5) C76 0.167(6) 0.149(5) 0.117(5) -0.009(5) 0.046(4) -0.006(4) C77 0.140(5) 0.158(6) 0.113(6) 0.013(5) 0.053(4) 0.018(4) C78 0.144(5) 0.158(6) 0.114(5) 0.022(4) 0.048(4) 0.017(4) C79 0.145(5) 0.152(5) 0.098(4) 0.011(4) 0.045(3) 0.011(4) C80 0.143(5) 0.152(6) 0.104(5) 0.010(4) 0.045(4) 0.014(4) C81 0.145(5) 0.165(6) 0.105(5) 0.012(4) 0.035(4) 0.028(4) C82 0.145(5) 0.156(5) 0.115(5) 0.013(5) 0.044(4) 0.014(4) C83 0.148(5) 0.145(6) 0.097(4) 0.015(4) 0.034(3) 0.005(4) C84 0.158(5) 0.165(7) 0.097(4) 0.006(4) 0.043(4) -0.013(4) C85 0.177(6) 0.149(5) 0.089(4) 0.015(4) 0.033(4) -0.012(4) C86 0.168(6) 0.147(6) 0.088(4) -0.001(4) 0.035(4) 0.004(5) C87 0.175(6) 0.140(6) 0.102(4) 0.017(4) 0.042(4) 0.005(4) C88 0.182(6) 0.142(5) 0.091(4) 0.011(4) 0.041(4) 0.021(4) Si1 0.1491(16) 0.1828(18) 0.1249(13) 0.0357(12) 0.0510(11) 0.0240(13) C1A 0.175(7) 0.268(9) 0.124(5) 0.067(5) 0.036(5) 0.016(6) C2A 0.177(7) 0.260(9) 0.194(8) 0.063(7) 0.029(6) -0.057(7) C3A 0.185(11) 0.242(13) 0.212(12) 0.060(10) 0.055(9) 0.011(10) C4A 0.188(10) 0.190(10) 0.178(9) 0.049(8) 0.024(8) -0.030(8) C5A 0.233(13) 0.209(12) 0.184(11) 0.037(9) 0.014(10) -0.022(11) C6A 0.33(2) 0.216(15) 0.29(2) 0.053(14) 0.008(18) -0.042(15) C13A 0.23(2) 0.23(2) 0.203(19) 0.066(19) 0.001(19) -0.02(2) C14A 0.25(2) 0.26(2) 0.23(2) 0.04(2) 0.02(2) -0.02(2) C15A 0.27(3) 0.28(3) 0.23(2) 0.03(2) 0.00(2) -0.04(2) C16A 0.34(5) 0.26(4) 0.33(4) 0.04(4) 0.02(4) -0.03(4) C1B 0.172(6) 0.214(7) 0.157(5) 0.056(5) 0.082(5) 0.062(5) C2B 0.242(9) 0.194(7) 0.212(8) 0.085(6) 0.113(7) 0.066(6) C3B 0.273(11) 0.256(11) 0.222(9) 0.072(8) 0.124(9) 0.079(9) C4B 0.258(16) 0.197(13) 0.256(17) 0.038(12) 0.113(14) 0.083(12) C5B 0.30(2) 0.229(18) 0.259(19) 0.009(16) 0.087(19) 0.052(16) C6B 0.32(3) 0.27(3) 0.36(3) 0.02(3) 0.11(3) 0.07(2) C14B 0.35(2) 0.27(2) 0.30(2) 0.02(2) 0.07(2) 0.02(2) C15B 0.29(2) 0.22(2) 0.27(3) -0.03(2) 0.12(2) -0.01(2) C16B 0.32(4) 0.28(3) 0.44(5) 0.02(3) 0.10(3) 0.01(3) C1C 0.166(6) 0.197(7) 0.128(5) 0.029(5) 0.067(5) 0.036(5) C2C 0.217(9) 0.275(10) 0.131(6) 0.005(6) 0.040(6) -0.002(8) C3C 0.240(16) 0.344(16) 0.118(9) -0.011(11) 0.052(9) 0.014(16) C4C 0.315(18) 0.348(17) 0.125(9) -0.025(11) 0.073(12) 0.039(15) C5C 0.348(19) 0.301(17) 0.187(13) -0.052(12) 0.086(13) 0.035(15) C6C 0.47(4) 0.34(3) 0.28(3) -0.04(2) 0.11(2) 0.02(3) C13C 0.28(2) 0.33(2) 0.155(19) -0.023(18) 0.037(19) 0.06(2) C14C 0.28(2) 0.32(2) 0.152(17) -0.006(17) 0.069(18) 0.06(2) C15C 0.35(3) 0.34(3) 0.22(2) -0.02(2) 0.06(2) 0.01(2) C16C 0.45(5) 0.41(4) 0.31(4) 0.01(4) 0.07(4) 0.08(4) Si2 0.236(3) 0.179(2) 0.210(2) 0.0443(18) 0.132(2) 0.0580(19) C1D 0.196(9) 0.173(8) 0.329(14) 0.053(9) 0.117(9) 0.051(7) C2D 0.186(9) 0.212(10) 0.282(12) 0.069(9) 0.108(9) 0.056(8) C3D 0.216(12) 0.287(15) 0.366(18) 0.078(13) 0.063(12) 0.052(11) C4D 0.24(2) 0.24(2) 0.34(2) 0.058(18) 0.024(18) -0.040(16) C5D 0.27(2) 0.29(2) 0.32(2) 0.060(18) -0.01(2) 0.000(18) C6D 0.24(2) 0.35(3) 0.36(3) 0.12(3) 0.15(2) 0.07(2) C14D 0.24(2) 0.27(2) 0.36(2) 0.096(19) 0.00(2) -0.027(19) C15D 0.30(3) 0.34(3) 0.42(3) 0.09(2) 0.04(2) -0.02(2) C16D 0.25(3) 0.52(6) 0.76(7) 0.28(6) 0.22(4) 0.04(4) C1E 0.239(10) 0.301(11) 0.276(11) 0.079(9) 0.164(9) 0.081(9) C2E 0.197(12) 0.232(13) 0.197(11) 0.024(10) 0.116(10) 0.030(11) C3E 0.218(13) 0.251(15) 0.199(14) 0.028(13) 0.134(12) 0.006(12) C4E 0.189(11) 0.175(12) 0.157(10) 0.025(9) 0.049(9) 0.008(9) C5E 0.170(11) 0.171(11) 0.163(11) 0.046(9) 0.067(9) -0.004(9) C6E 0.180(14) 0.224(16) 0.201(15) 0.009(12) 0.056(12) -0.013(12) C12E 0.29(2) 0.40(3) 0.32(2) 0.13(2) 0.14(2) 0.07(2) C13E 0.31(2) 0.33(2) 0.24(2) 0.083(18) 0.074(18) -0.014(19) C14E 0.263(19) 0.30(2) 0.23(2) 0.009(18) -0.026(17) -0.031(18) C15E 0.26(2) 0.31(2) 0.27(2) -0.03(2) 0.03(2) -0.031(19) C16E 0.35(3) 0.38(4) 0.26(3) 0.05(3) 0.14(3) 0.03(4) C1F 0.372(17) 0.238(10) 0.201(10) 0.017(9) 0.145(11) 0.088(10) C2F 0.53(2) 0.248(12) 0.221(12) -0.041(11) 0.129(14) 0.057(14) C3F 0.60(3) 0.22(2) 0.26(2) -0.020(17) 0.07(2) 0.01(2) C4F 0.64(3) 0.28(2) 0.23(2) -0.061(18) 0.07(2) 0.07(2) C5F 0.67(4) 0.32(3) 0.194(19) -0.082(18) 0.00(2) 0.00(3) C6F 0.62(6) 0.28(3) 0.49(5) 0.04(3) 0.18(5) -0.01(4) C13F 0.58(3) 0.22(2) 0.27(2) -0.04(2) 0.09(2) 0.06(2) C14F 0.60(4) 0.25(3) 0.39(3) -0.09(2) 0.01(3) 0.02(3) C15F 0.63(5) 0.21(3) 0.44(4) -0.16(3) -0.04(4) 0.00(3) C16F 0.63(7) 0.28(4) 0.61(7) -0.19(5) 0.20(6) -0.15(4) C1H 0.24(2) 0.25(2) 0.103(16) 0.018(17) -0.011(16) -0.07(2) C2H 0.22(2) 0.34(2) 0.084(13) 0.044(15) 0.015(14) -0.120(19) C3H 0.16(2) 0.36(2) 0.080(12) 0.031(15) 0.014(13) -0.087(19) C4H 0.137(15) 0.34(2) 0.062(9) 0.033(14) 0.005(9) -0.077(17) C5H 0.22(2) 0.38(3) 0.122(17) -0.06(2) 0.030(17) -0.10(2) C6H 0.28(3) 0.41(3) 0.17(2) -0.08(2) 0.14(2) -0.16(3) C1I 0.35(3) 0.41(3) 0.19(3) -0.05(2) 0.18(2) -0.16(3) C2I 0.31(2) 0.42(3) 0.20(2) -0.06(2) 0.07(2) -0.07(3) C3I 0.27(2) 0.323(19) 0.180(16) -0.107(16) 0.084(14) -0.051(19) C4I 0.33(2) 0.39(3) 0.24(2) -0.08(2) 0.117(18) 0.03(2) C5I 0.39(3) 0.36(3) 0.35(3) -0.12(2) 0.08(2) 0.05(2) C6I 0.36(3) 0.27(3) 0.40(3) -0.17(2) 0.12(3) -0.02(2) C1J 0.64(7) 0.57(7) 0.61(8) -0.17(6) 0.22(7) -0.27(6) C2J 0.43(4) 0.41(3) 0.62(4) -0.18(3) 0.09(3) -0.14(3) C3J 0.40(3) 0.38(3) 0.61(4) -0.18(3) 0.08(3) -0.09(3) C4J 0.34(3) 0.33(3) 0.56(4) -0.18(3) 0.06(3) -0.09(3) C5J 0.31(3) 0.36(3) 0.55(5) -0.20(4) 0.06(4) -0.04(3) C6J 0.30(4) 0.42(5) 0.66(8) -0.28(6) -0.03(6) -0.11(4) C1K 0.22(5) 0.29(5) 0.28(5) 0.07(5) 0.10(4) 0.04(5) C2K 0.24(2) 0.26(2) 0.20(3) 0.04(2) 0.12(2) 0.03(2) C3K 0.21(2) 0.21(2) 0.19(2) 0.02(2) 0.083(18) 0.02(2) C4K 0.19(2) 0.20(2) 0.18(2) 0.03(2) 0.06(2) 0.02(2) C5K 0.16(2) 0.18(2) 0.16(2) 0.03(2) 0.02(2) 0.00(2) C6K 0.16(4) 0.28(5) 0.08(2) 0.02(3) 0.04(2) 0.06(4) C1L 0.27(3) 0.31(4) 0.25(3) 0.00(3) -0.04(3) 0.01(3) C2L 0.26(2) 0.30(2) 0.21(2) 0.00(2) 0.02(2) -0.04(2) C3L 0.23(2) 0.28(2) 0.21(2) -0.007(19) -0.015(19) -0.032(18) C4L 0.18(2) 0.24(2) 0.143(18) 0.02(2) -0.041(19) 0.00(2) C5L 0.20(2) 0.27(2) 0.12(2) 0.03(2) -0.02(2) -0.049(19) C6L 0.21(3) 0.35(3) 0.11(3) 0.03(3) -0.02(3) -0.10(3) C1M 0.32(3) 0.29(3) 0.19(3) -0.07(3) 0.05(3) -0.01(3) C2M 0.27(2) 0.29(2) 0.24(2) 0.005(19) -0.014(19) -0.042(18) C3M 0.24(2) 0.29(2) 0.173(17) 0.007(18) -0.029(16) -0.047(19) C4M 0.22(2) 0.28(2) 0.162(19) 0.002(19) -0.03(2) -0.04(2) C5M 0.23(2) 0.33(2) 0.111(19) 0.007(19) -0.007(19) -0.08(2) C6M 0.14(3) 0.36(3) 0.16(2) 0.09(2) -0.02(2) -0.12(2) C1N 0.39(4) 0.44(4) 0.27(3) -0.02(3) 0.03(3) 0.09(4) C2N 0.45(3) 0.36(3) 0.40(3) -0.12(3) 0.08(3) 0.04(3) C3N 0.41(3) 0.37(3) 0.38(3) -0.09(3) 0.10(3) -0.01(3) C4N 0.39(4) 0.39(3) 0.46(4) -0.09(3) 0.05(3) -0.06(3) C5N 0.40(4) 0.42(4) 0.52(4) -0.07(3) 0.03(3) -0.16(3) C6N 0.36(5) 0.44(4) 0.60(5) -0.10(5) -0.04(4) -0.13(4) C1O 0.39(4) 0.45(4) 0.50(5) -0.09(4) 0.03(3) -0.20(4) C2O 0.37(3) 0.40(3) 0.55(4) -0.12(3) 0.00(3) -0.18(3) C3O 0.43(4) 0.39(3) 0.59(4) -0.15(3) 0.01(3) -0.16(3) C4O 0.41(3) 0.36(3) 0.61(4) -0.20(3) 0.06(3) -0.11(3) C5O 0.37(3) 0.38(3) 0.60(4) -0.19(3) 0.08(3) -0.10(2) C6O 0.22(2) 0.209(17) 0.40(3) -0.091(19) -0.05(2) 0.011(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0048 0.0027 '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 0.0088 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.1113 0.1142 '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 C2 C1 H1 118.2 . . ? C26 C1 H1 118.2 . . ? C26 C1 C2 123.7(5) . . ? C1 C2 Si1 122.4(5) . . ? C3 C2 C1 115.6(6) . . ? C3 C2 Si1 122.0(5) . . ? C2 C3 H3 118.9 . . ? C2 C3 C4 122.3(6) . . ? C4 C3 H3 118.9 . . ? C3 C4 C5 120.3(7) . . ? C3 C4 C27 120.4(5) . . ? C27 C4 C5 119.3(6) . . ? N1 C5 C4 118.0(7) . . ? N1 C5 C12 123.2(6) . . ? C12 C5 C4 118.8(7) . . ? C5 N1 C6 116.8(6) . . ? N1 C6 C7 118.9(7) . . ? N1 C6 C11 120.8(6) . . ? C11 C6 C7 120.4(6) . . ? C6 C7 C29 123.7(6) . . ? C8 C7 C6 116.5(7) . . ? C8 C7 C29 118.7(7) . . ? C7 C8 H8 118.7 . . ? C7 C8 C9 122.7(7) . . ? C9 C8 H8 118.7 . . ? C8 C9 H9 118.6 . . ? C10 C9 C8 122.9(6) . . ? C10 C9 H9 118.6 . . ? C9 C10 C11 115.4(7) . . ? C9 C10 C86 120.1(6) . 3_666 ? C11 C10 C86 123.8(7) . 3_666 ? C6 C11 C10 121.5(7) . . ? N2 C11 C6 121.7(6) . . ? N2 C11 C10 116.8(7) . . ? C12 N2 C11 117.7(6) . . ? N2 C12 C5 119.8(6) . . ? N2 C12 C13 119.2(7) . . ? C13 C12 C5 121.0(6) . . ? C14 C13 C12 121.0(6) . . ? C14 C13 C28 119.5(6) . . ? C28 C13 C12 119.5(7) . . ? C13 C14 H14 118.5 . . ? C13 C14 C15 123.0(6) . . ? C15 C14 H14 118.5 . . ? C14 C15 C16 116.3(6) . . ? C14 C15 Si2 121.5(5) . . ? C16 C15 Si2 122.2(6) . . ? C15 C16 H16 118.9 . . ? C17 C16 C15 122.2(6) . . ? C17 C16 H16 118.9 . . ? C16 C17 C18 120.3(7) . . ? C16 C17 C28 120.9(5) . . ? C28 C17 C18 118.8(6) . . ? N3 C18 C17 118.7(6) . . ? N3 C18 C25 121.6(5) . . ? C25 C18 C17 119.6(7) . . ? C18 N3 C19 118.0(5) . . ? N3 C19 C20 118.4(7) . . ? N3 C19 C24 120.5(6) . . ? C24 C19 C20 120.8(6) . . ? C19 C20 C56 121.3(6) . 3_666 ? C21 C20 C19 116.4(7) . . ? C21 C20 C56 120.8(7) . 3_666 ? C20 C21 H21 118.6 . . ? C20 C21 C22 122.8(6) . . ? C22 C21 H21 118.6 . . ? C21 C22 H22 118.5 . . ? C23 C22 C21 123.0(6) . . ? C23 C22 H22 118.5 . . ? C22 C23 C24 116.0(7) . . ? C22 C23 C59 122.7(7) . . ? C24 C23 C59 119.5(7) . . ? C19 C24 C23 120.3(7) . . ? N4 C24 C19 120.6(6) . . ? N4 C24 C23 119.0(7) . . ? C25 N4 C24 118.0(5) . . ? C18 C25 C26 120.2(6) . . ? N4 C25 C18 121.3(6) . . ? N4 C25 C26 118.5(6) . . ? C1 C26 C25 121.6(6) . . ? C27 C26 C1 118.9(6) . . ? C27 C26 C25 119.5(6) . . ? C4 C27 C28 121.0(6) . . ? C26 C27 C4 119.2(6) . . ? C26 C27 C28 119.8(6) . . ? C13 C28 C27 120.1(7) . . ? C17 C28 C13 117.9(6) . . ? C17 C28 C27 121.9(6) . . ? C30 C29 C7 121.5(7) . . ? C34 C29 C7 119.4(7) . . ? C34 C29 C30 118.3(7) . . ? C29 C30 H30 120.2 . . ? C31 C30 C29 119.7(7) . . ? C31 C30 H30 120.2 . . ? C30 C31 H31 118.8 . . ? C30 C31 C32 122.5(7) . . ? C32 C31 H31 118.8 . . ? C31 C32 C33 116.1(7) . . ? C31 C32 C35 120.9(8) . . ? C33 C32 C35 122.2(8) . . ? C32 C33 H33 118.9 . . ? C34 C33 C32 122.1(7) . . ? C34 C33 H33 118.9 . . ? C29 C34 H34 120.0 . . ? C33 C34 C29 120.1(7) . . ? C33 C34 H34 120.0 . . ? C36 C35 C32 119.6(8) . . ? C36 C35 C40 116.2(8) . . ? C40 C35 C32 122.9(8) . . ? C35 C36 H36 118.9 . . ? C37 C36 C35 122.3(8) . . ? C37 C36 H36 118.9 . . ? C36 C37 H37 119.4 . . ? C36 C37 C38 121.2(8) . . ? C38 C37 H37 119.4 . . ? C37 C38 C41 116.9(9) . . ? C39 C38 C37 117.4(7) . . ? C39 C38 C41 124.8(9) . . ? C38 C39 H39 119.2 . . ? C40 C39 C38 121.6(7) . . ? C40 C39 H39 119.2 . . ? C35 C40 H40 119.6 . . ? C39 C40 C35 120.9(7) . . ? C39 C40 H40 119.6 . . ? C42 C41 C38 123.3(8) . . ? C42 C41 C46 117.7(7) . . ? C46 C41 C38 117.9(8) . . ? C41 C42 H42 118.8 . . ? C43 C42 C41 122.3(7) . . ? C43 C42 H42 118.8 . . ? C42 C43 H43 119.7 . . ? C42 C43 C44 120.6(7) . . ? C44 C43 H43 119.7 . . ? C43 C44 C45 116.3(6) . . ? C43 C44 C47 121.8(8) . . ? C45 C44 C47 121.1(7) . . ? C44 C45 H45 118.0 . . ? C46 C45 C44 124.1(6) . . ? C46 C45 H45 118.0 . . ? C41 C46 H46 121.0 . . ? C45 C46 C41 117.9(7) . . ? C45 C46 H46 121.0 . . ? C48 C47 C44 119.0(7) . . ? C52 C47 C44 123.5(7) . . ? C52 C47 C48 117.0(6) . . ? C47 C48 H48 118.9 . . ? C49 C48 C47 122.3(6) . . ? C49 C48 H48 118.9 . . ? C48 C49 H49 120.2 . . ? C48 C49 C50 119.6(6) . . ? C50 C49 H49 120.2 . . ? C49 C50 C51 118.3(6) . . ? C49 C50 C53 117.7(7) . . ? C51 C50 C53 123.1(7) . . ? C50 C51 H51 119.5 . . ? C52 C51 C50 120.9(6) . . ? C52 C51 H51 119.5 . . ? C47 C52 C51 121.5(6) . . ? C47 C52 H52 119.2 . . ? C51 C52 H52 119.2 . . ? C54 C53 C50 122.0(7) . . ? C58 C53 C50 119.8(7) . . ? C58 C53 C54 117.4(6) . . ? C53 C54 H54 119.5 . . ? C55 C54 C53 121.1(6) . . ? C55 C54 H54 119.5 . . ? C54 C55 H55 119.8 . . ? C54 C55 C56 120.4(6) . . ? C56 C55 H55 119.8 . . ? C55 C56 C20 123.0(7) . 3_666 ? C57 C56 C20 119.4(7) . 3_666 ? C57 C56 C55 116.8(6) . . ? C56 C57 H57 118.6 . . ? C58 C57 C56 122.8(6) . . ? C58 C57 H57 118.6 . . ? C53 C58 C57 120.7(7) . . ? C53 C58 H58 119.6 . . ? C57 C58 H58 119.6 . . ? C60 C59 C23 115.8(8) . . ? C64 C59 C23 126.8(9) . . ? C64 C59 C60 116.8(7) . . ? C59 C60 H60 119.4 . . ? C61 C60 C59 121.2(7) . . ? C61 C60 H60 119.4 . . ? C60 C61 H61 119.0 . . ? C60 C61 C62 122.0(8) . . ? C62 C61 H61 119.0 . . ? C61 C62 C63 116.0(8) . . ? C61 C62 C65 119.6(10) . . ? C63 C62 C65 123.7(9) . . ? C62 C63 H63 119.1 . . ? C64 C63 C62 121.8(7) . . ? C64 C63 H63 119.1 . . ? C59 C64 H64 119.4 . . ? C63 C64 C59 121.1(7) . . ? C63 C64 H64 119.4 . . ? C66 C65 C62 122.1(8) . . ? C70 C65 C62 118.8(8) . . ? C70 C65 C66 117.8(8) . . ? C65 C66 H66 119.2 . . ? C67 C66 C65 121.7(7) . . ? C67 C66 H66 119.2 . . ? C66 C67 H67 119.2 . . ? C66 C67 C68 121.6(7) . . ? C68 C67 H67 119.2 . . ? C67 C68 C69 115.3(7) . . ? C67 C68 C71 119.7(8) . . ? C69 C68 C71 124.0(8) . . ? C68 C69 H69 118.3 . . ? C70 C69 C68 123.3(7) . . ? C70 C69 H69 118.3 . . ? C65 C70 H70 120.3 . . ? C69 C70 C65 119.3(8) . . ? C69 C70 H70 120.3 . . ? C72 C71 C68 124.2(7) . . ? C76 C71 C68 118.4(8) . . ? C76 C71 C72 117.1(7) . . ? C71 C72 H72 118.4 . . ? C73 C72 C71 123.1(7) . . ? C73 C72 H72 118.4 . . ? C72 C73 H73 120.0 . . ? C72 C73 C74 120.0(7) . . ? C74 C73 H73 120.0 . . ? C73 C74 C75 116.4(7) . . ? C73 C74 C77 121.5(8) . . ? C75 C74 C77 120.9(6) . . ? C74 C75 H75 118.6 . . ? C76 C75 C74 122.9(7) . . ? C76 C75 H75 118.6 . . ? C71 C76 H76 120.1 . . ? C75 C76 C71 119.9(7) . . ? C75 C76 H76 120.1 . . ? C78 C77 C74 121.0(7) . . ? C82 C77 C74 121.2(7) . . ? C82 C77 C78 117.0(6) . . ? C77 C78 H78 119.1 . . ? C79 C78 C77 121.7(6) . . ? C79 C78 H78 119.1 . . ? C78 C79 H79 119.5 . . ? C78 C79 C80 121.0(6) . . ? C80 C79 H79 119.5 . . ? C79 C80 C81 117.6(6) . . ? C79 C80 C83 118.4(7) . . ? C81 C80 C83 123.1(6) . . ? C80 C81 H81 119.3 . . ? C82 C81 C80 121.4(6) . . ? C82 C81 H81 119.3 . . ? C77 C82 H82 119.7 . . ? C81 C82 C77 120.5(7) . . ? C81 C82 H82 119.7 . . ? C84 C83 C80 121.7(6) . . ? C88 C83 C80 119.1(7) . . ? C88 C83 C84 118.0(6) . . ? C83 C84 H84 119.4 . . ? C85 C84 C83 121.3(6) . . ? C85 C84 H84 119.4 . . ? C84 C85 H85 119.6 . . ? C86 C85 C84 120.8(6) . . ? C86 C85 H85 119.6 . . ? C85 C86 C10 121.4(7) . 3_666 ? C85 C86 C87 117.0(6) . . ? C87 C86 C10 120.3(6) . 3_666 ? C86 C87 H87 119.2 . . ? C88 C87 C86 121.6(6) . . ? C88 C87 H87 119.2 . . ? C83 C88 H88 119.7 . . ? C87 C88 C83 120.5(6) . . ? C87 C88 H88 119.7 . . ? C1A Si1 C2 106.4(4) . . ? C1A Si1 C1B 112.9(4) . . ? C1B Si1 C2 108.9(3) . . ? C1C Si1 C2 109.5(3) . . ? C1C Si1 C1A 109.7(4) . . ? C1C Si1 C1B 109.3(4) . . ? Si1 C1A H1AA 108.6 . . ? Si1 C1A H1AB 108.6 . . ? H1AA C1A H1AB 107.5 . . ? C2A C1A Si1 114.9(5) . . ? C2A C1A H1AA 108.6 . . ? C2A C1A H1AB 108.6 . . ? C1A C2A H2AA 108.7 . . ? C1A C2A H2AB 108.7 . . ? C1A C2A H2AC 110.1 . . ? C1A C2A H2AD 110.1 . . ? C1A C2A C3A 114.0(9) . . ? C1A C2A C13A 108(2) . . ? H2AA C2A H2AB 107.6 . . ? H2AC C2A H2AD 108.4 . . ? C3A C2A H2AA 108.7 . . ? C3A C2A H2AB 108.7 . . ? C13A C2A H2AC 110.1 . . ? C13A C2A H2AD 110.1 . . ? C2A C3A H3AA 108.4 . . ? C2A C3A H3AB 108.4 . . ? H3AA C3A H3AB 107.5 . . ? C4A C3A C2A 115.4(12) . . ? C4A C3A H3AA 108.4 . . ? C4A C3A H3AB 108.4 . . ? C3A C4A H4AA 109.4 . . ? C3A C4A H4AB 109.4 . . ? C3A C4A C5A 111.3(10) . . ? H4AA C4A H4AB 108.0 . . ? C5A C4A H4AA 109.4 . . ? C5A C4A H4AB 109.4 . . ? C4A C5A H5AA 109.5 . . ? C4A C5A H5AB 109.5 . . ? C4A C5A C6A 110.6(12) . . ? H5AA C5A H5AB 108.1 . . ? C6A C5A H5AA 109.5 . . ? C6A C5A H5AB 109.5 . . ? C5A C6A H6AA 109.5 . . ? C5A C6A H6AB 109.5 . . ? C5A C6A H6AC 109.5 . . ? H6AA C6A H6AB 109.5 . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? C2A C13A H13A 106.9 . . ? C2A C13A H13B 106.9 . . ? H13A C13A H13B 106.7 . . ? C14A C13A C2A 122(3) . . ? C14A C13A H13A 106.9 . . ? C14A C13A H13B 106.9 . . ? C13A C14A H14A 106.8 . . ? C13A C14A H14B 106.8 . . ? C13A C14A C15A 122(4) . . ? H14A C14A H14B 106.6 . . ? C15A C14A H14A 106.8 . . ? C15A C14A H14B 106.8 . . ? C14A C15A H15A 106.2 . . ? C14A C15A H15B 106.2 . . ? C14A C15A C16A 124(5) . . ? H15A C15A H15B 106.4 . . ? C16A C15A H15A 106.2 . . ? C16A C15A H15B 106.2 . . ? C15A C16A H16A 109.5 . . ? C15A C16A H16B 109.5 . . ? C15A C16A H16C 109.5 . . ? H16A C16A H16B 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? Si1 C1B H1BA 109.0 . . ? Si1 C1B H1BB 109.0 . . ? H1BA C1B H1BB 107.8 . . ? C2B C1B Si1 113.1(5) . . ? C2B C1B H1BA 109.0 . . ? C2B C1B H1BB 109.0 . . ? C1B C2B H2BA 109.1 . . ? C1B C2B H2BB 109.1 . . ? C1B C2B C3B 112.3(7) . . ? H2BA C2B H2BB 107.9 . . ? C3B C2B H2BA 109.1 . . ? C3B C2B H2BB 109.1 . . ? C2B C3B H3BA 108.3 . . ? C2B C3B H3BB 108.3 . . ? C2B C3B H3BC 111.8 . . ? C2B C3B H3BD 111.8 . . ? H3BA C3B H3BB 107.4 . . ? H3BC C3B H3BD 109.5 . . ? C4B C3B C2B 115.9(10) . . ? C4B C3B H3BA 108.3 . . ? C4B C3B H3BB 108.3 . . ? C14B C3B C2B 99.8(18) . . ? C14B C3B H3BC 111.8 . . ? C14B C3B H3BD 111.8 . . ? C3B C4B H4BA 108.5 . . ? C3B C4B H4BB 108.5 . . ? C3B C4B C5B 115.2(17) . . ? H4BA C4B H4BB 107.5 . . ? C5B C4B H4BA 108.5 . . ? C5B C4B H4BB 108.5 . . ? C4B C5B H5BA 113.2 . . ? C4B C5B H5BB 113.2 . . ? C4B C5B C6B 93(2) . . ? H5BA C5B H5BB 110.5 . . ? C6B C5B H5BA 113.2 . . ? C6B C5B H5BB 113.2 . . ? C5B C6B H6BA 109.5 . . ? C5B C6B H6BB 109.5 . . ? C5B C6B H6BC 109.5 . . ? H6BA C6B H6BB 109.5 . . ? H6BA C6B H6BC 109.5 . . ? H6BB C6B H6BC 109.5 . . ? C3B C14B H14C 102.7 . . ? C3B C14B H14D 102.7 . . ? C3B C14B C15B 138(3) . . ? H14C C14B H14D 105.0 . . ? C15B C14B H14C 102.7 . . ? C15B C14B H14D 102.7 . . ? C14B C15B H15C 98.3 . . ? C14B C15B H15D 98.3 . . ? H15C C15B H15D 103.8 . . ? C16B C15B C14B 153(4) . . ? C16B C15B H15C 98.3 . . ? C16B C15B H15D 98.3 . . ? C15B C16B H16D 109.5 . . ? C15B C16B H16E 109.5 . . ? C15B C16B H16F 109.5 . . ? H16D C16B H16E 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? Si1 C1C H1CA 108.6 . . ? Si1 C1C H1CB 108.6 . . ? H1CA C1C H1CB 107.6 . . ? C2C C1C Si1 114.6(5) . . ? C2C C1C H1CA 108.6 . . ? C2C C1C H1CB 108.6 . . ? C1C C2C H2CA 107.3 . . ? C1C C2C H2CB 107.3 . . ? C1C C2C H2CC 111.9 . . ? C1C C2C H2CD 111.9 . . ? C1C C2C C3C 120.0(12) . . ? C1C C2C C13C 99.3(18) . . ? H2CA C2C H2CB 106.9 . . ? H2CC C2C H2CD 109.6 . . ? C3C C2C H2CA 107.3 . . ? C3C C2C H2CB 107.3 . . ? C13C C2C H2CC 111.9 . . ? C13C C2C H2CD 111.9 . . ? C2C C3C H3CA 110.2 . . ? C2C C3C H3CB 110.2 . . ? H3CA C3C H3CB 108.5 . . ? C4C C3C C2C 107.5(13) . . ? C4C C3C H3CA 110.2 . . ? C4C C3C H3CB 110.2 . . ? C3C C4C H4CA 109.9 . . ? C3C C4C H4CB 109.9 . . ? H4CA C4C H4CB 108.3 . . ? C5C C4C C3C 109.0(16) . . ? C5C C4C H4CA 109.9 . . ? C5C C4C H4CB 109.9 . . ? C4C C5C H5CA 110.7 . . ? C4C C5C H5CB 110.7 . . ? C4C C5C C6C 105.0(17) . . ? H5CA C5C H5CB 108.8 . . ? C6C C5C H5CA 110.7 . . ? C6C C5C H5CB 110.7 . . ? C5C C6C H6CA 109.5 . . ? C5C C6C H6CB 109.5 . . ? C5C C6C H6CC 109.5 . . ? H6CA C6C H6CB 109.5 . . ? H6CA C6C H6CC 109.5 . . ? H6CB C6C H6CC 109.5 . . ? C2C C13C H13C 110.2 . . ? C2C C13C H13D 110.2 . . ? H13C C13C H13D 108.5 . . ? C14C C13C C2C 108(3) . . ? C14C C13C H13C 110.2 . . ? C14C C13C H13D 110.2 . . ? C13C C14C H14E 108.3 . . ? C13C C14C H14F 108.3 . . ? H14E C14C H14F 107.4 . . ? C15C C14C C13C 116(4) . . ? C15C C14C H14E 108.3 . . ? C15C C14C H14F 108.3 . . ? C14C C15C H15E 109.0 . . ? C14C C15C H15F 109.0 . . ? H15E C15C H15F 107.8 . . ? C16C C15C C14C 113(3) . . ? C16C C15C H15E 109.0 . . ? C16C C15C H15F 109.0 . . ? C15C C16C H16G 109.5 . . ? C15C C16C H16H 109.5 . . ? C15C C16C H16I 109.5 . . ? H16G C16C H16H 109.5 . . ? H16G C16C H16I 109.5 . . ? H16H C16C H16I 109.5 . . ? C15 Si2 C1E 107.7(4) . . ? C1D Si2 C15 110.3(4) . . ? C1D Si2 C1E 106.5(6) . . ? C1D Si2 C1F 103.8(6) . . ? C1F Si2 C15 108.5(5) . . ? C1F Si2 C1E 119.8(5) . . ? Si2 C1D H1DA 108.8 . . ? Si2 C1D H1DB 108.8 . . ? H1DA C1D H1DB 107.7 . . ? C2D C1D Si2 113.8(7) . . ? C2D C1D H1DA 108.8 . . ? C2D C1D H1DB 108.8 . . ? C1D C2D H2DA 108.0 . . ? C1D C2D H2DB 108.0 . . ? H2DA C2D H2DB 107.3 . . ? C3D C2D C1D 117.1(11) . . ? C3D C2D H2DA 108.0 . . ? C3D C2D H2DB 108.0 . . ? C2D C3D H3DA 105.8 . . ? C2D C3D H3DB 105.8 . . ? C2D C3D H3DC 109.3 . . ? C2D C3D H3DD 109.3 . . ? C2D C3D C4D 126(2) . . ? C2D C3D C14D 112(2) . . ? H3DA C3D H3DB 106.2 . . ? H3DC C3D H3DD 108.0 . . ? C4D C3D H3DA 105.8 . . ? C4D C3D H3DB 105.8 . . ? C14D C3D H3DC 109.3 . . ? C14D C3D H3DD 109.3 . . ? C3D C4D H4DA 111.6 . . ? C3D C4D H4DB 111.6 . . ? H4DA C4D H4DB 109.4 . . ? C5D C4D C3D 101(2) . . ? C5D C4D H4DA 111.6 . . ? C5D C4D H4DB 111.6 . . ? C4D C5D H5DA 109.2 . . ? C4D C5D H5DB 109.2 . . ? H5DA C5D H5DB 107.9 . . ? C6D C5D C4D 112(2) . . ? C6D C5D H5DA 109.2 . . ? C6D C5D H5DB 109.2 . . ? C5D C6D H6DA 109.5 . . ? C5D C6D H6DB 109.5 . . ? C5D C6D H6DC 109.5 . . ? H6DA C6D H6DB 109.5 . . ? H6DA C6D H6DC 109.5 . . ? H6DB C6D H6DC 109.5 . . ? C3D C14D H14G 100.5 . . ? C3D C14D H14H 100.5 . . ? H14G C14D H14H 104.3 . . ? C15D C14D C3D 145(4) . . ? C15D C14D H14G 100.5 . . ? C15D C14D H14H 100.5 . . ? C14D C15D H15G 107.0 . . ? C14D C15D H15H 107.0 . . ? C14D C15D C16D 121(2) . . ? H15G C15D H15H 106.8 . . ? C16D C15D H15G 107.0 . . ? C16D C15D H15H 107.0 . . ? C15D C16D H16J 109.5 . . ? C15D C16D H16K 109.5 . . ? C15D C16D H16L 109.5 . . ? H16J C16D H16K 109.5 . . ? H16J C16D H16L 109.5 . . ? H16K C16D H16L 109.5 . . ? Si2 C1E H1EC 109.8 . . ? Si2 C1E H1ED 109.8 . . ? Si2 C1E H1EA 107.5 . . ? Si2 C1E H1EB 107.5 . . ? H1EC C1E H1ED 108.3 . . ? H1EA C1E H1EB 107.0 . . ? C2E C1E Si2 109.3(8) . . ? C2E C1E H1EC 109.8 . . ? C2E C1E H1ED 109.8 . . ? C12E C1E Si2 119.5(12) . . ? C12E C1E H1EA 107.5 . . ? C12E C1E H1EB 107.5 . . ? C1E C2E H2EA 109.6 . . ? C1E C2E H2EB 109.6 . . ? H2EA C2E H2EB 108.2 . . ? C3E C2E C1E 110.1(12) . . ? C3E C2E H2EA 109.6 . . ? C3E C2E H2EB 109.6 . . ? C2E C3E H3EA 108.7 . . ? C2E C3E H3EB 108.7 . . ? H3EA C3E H3EB 107.6 . . ? C4E C3E C2E 114.3(13) . . ? C4E C3E H3EA 108.7 . . ? C4E C3E H3EB 108.7 . . ? C3E C4E H4EA 108.1 . . ? C3E C4E H4EB 108.1 . . ? C3E C4E C5E 116.8(13) . . ? H4EA C4E H4EB 107.3 . . ? C5E C4E H4EA 108.1 . . ? C5E C4E H4EB 108.1 . . ? C4E C5E H5EA 108.7 . . ? C4E C5E H5EB 108.7 . . ? H5EA C5E H5EB 107.6 . . ? C6E C5E C4E 114.2(13) . . ? C6E C5E H5EA 108.7 . . ? C6E C5E H5EB 108.7 . . ? C5E C6E H6EA 109.5 . . ? C5E C6E H6EB 109.5 . . ? C5E C6E H6EC 109.5 . . ? H6EA C6E H6EB 109.5 . . ? H6EA C6E H6EC 109.5 . . ? H6EB C6E H6EC 109.5 . . ? C1E C12E H12A 107.2 . . ? C1E C12E H12B 107.2 . . ? C1E C12E C13E 120.3(18) . . ? H12A C12E H12B 106.9 . . ? C13E C12E H12A 107.2 . . ? C13E C12E H12B 107.2 . . ? C12E C13E H13E 108.3 . . ? C12E C13E H13F 108.3 . . ? H13E C13E H13F 107.4 . . ? C14E C13E C12E 115.8(17) . . ? C14E C13E H13E 108.3 . . ? C14E C13E H13F 108.3 . . ? C13E C14E H14I 107.3 . . ? C13E C14E H14J 107.3 . . ? C13E C14E C15E 120.0(19) . . ? H14I C14E H14J 106.9 . . ? C15E C14E H14I 107.3 . . ? C15E C14E H14J 107.3 . . ? C14E C15E H15I 107.5 . . ? C14E C15E H15J 107.5 . . ? H15I C15E H15J 107.0 . . ? C16E C15E C14E 119.1(19) . . ? C16E C15E H15I 107.5 . . ? C16E C15E H15J 107.5 . . ? C15E C16E H16M 109.5 . . ? C15E C16E H16N 109.5 . . ? C15E C16E H16O 109.5 . . ? H16M C16E H16N 109.5 . . ? H16M C16E H16O 109.5 . . ? H16N C16E H16O 109.5 . . ? Si2 C1F H1FA 108.5 . . ? Si2 C1F H1FB 108.5 . . ? H1FA C1F H1FB 107.5 . . ? C2F C1F Si2 115.2(9) . . ? C2F C1F H1FA 108.5 . . ? C2F C1F H1FB 108.5 . . ? C1F C2F H2FA 111.0 . . ? C1F C2F H2FB 111.0 . . ? C1F C2F H2FC 103.3 . . ? C1F C2F H2FD 103.3 . . ? C1F C2F C3F 103.6(18) . . ? C1F C2F C13F 135(2) . . ? H2FA C2F H2FB 109.0 . . ? H2FC C2F H2FD 105.2 . . ? C3F C2F H2FA 111.0 . . ? C3F C2F H2FB 111.0 . . ? C13F C2F H2FC 103.3 . . ? C13F C2F H2FD 103.3 . . ? C2F C3F H3FA 109.4 . . ? C2F C3F H3FB 109.4 . . ? H3FA C3F H3FB 108.0 . . ? C4F C3F C2F 111.0(19) . . ? C4F C3F H3FA 109.4 . . ? C4F C3F H3FB 109.4 . . ? C3F C4F H4FA 108.0 . . ? C3F C4F H4FB 108.0 . . ? C3F C4F C5F 117(2) . . ? H4FA C4F H4FB 107.3 . . ? C5F C4F H4FA 108.0 . . ? C5F C4F H4FB 108.0 . . ? C4F C5F H5FA 108.7 . . ? C4F C5F H5FB 108.7 . . ? H5FA C5F H5FB 107.6 . . ? C6F C5F C4F 114(3) . . ? C6F C5F H5FA 108.7 . . ? C6F C5F H5FB 108.7 . . ? C5F C6F H6FA 109.5 . . ? C5F C6F H6FB 109.5 . . ? C5F C6F H6FC 109.5 . . ? H6FA C6F H6FB 109.5 . . ? H6FA C6F H6FC 109.5 . . ? H6FB C6F H6FC 109.5 . . ? C2F C13F H13G 108.2 . . ? C2F C13F H13H 108.2 . . ? H13G C13F H13H 107.4 . . ? C14F C13F C2F 116(3) . . ? C14F C13F H13G 108.2 . . ? C14F C13F H13H 108.2 . . ? C13F C14F H14K 103.4 . . ? C13F C14F H14L 103.4 . . ? C13F C14F C15F 135(4) . . ? H14K C14F H14L 105.2 . . ? C15F C14F H14K 103.4 . . ? C15F C14F H14L 103.4 . . ? C14F C15F H15K 108.2 . . ? C14F C15F H15L 108.2 . . ? C14F C15F C16F 116(3) . . ? H15K C15F H15L 107.4 . . ? C16F C15F H15K 108.2 . . ? C16F C15F H15L 108.2 . . ? C15F C16F H16P 109.5 . . ? C15F C16F H16Q 109.5 . . ? C15F C16F H16R 109.5 . . ? H16P C16F H16Q 109.5 . . ? H16P C16F H16R 109.5 . . ? H16Q C16F H16R 109.5 . . ? H1HA C1H H1HB 109.5 . . ? H1HA C1H H1HC 109.5 . . ? H1HB C1H H1HC 109.5 . . ? C2H C1H H1HA 109.5 . . ? C2H C1H H1HB 109.5 . . ? C2H C1H H1HC 109.5 . . ? C1H C2H H2HA 108.5 . . ? C1H C2H H2HB 108.5 . . ? C1H C2H C3H 115(2) . . ? H2HA C2H H2HB 107.5 . . ? C3H C2H H2HA 108.5 . . ? C3H C2H H2HB 108.5 . . ? C2H C3H H3HA 110.7 . . ? C2H C3H H3HB 110.7 . . ? H3HA C3H H3HB 108.8 . . ? C4H C3H C2H 105(2) . . ? C4H C3H H3HA 110.7 . . ? C4H C3H H3HB 110.7 . . ? C3H C4H H4HA 109.8 . . ? C3H C4H H4HB 109.8 . . ? C3H C4H C5H 109(2) . . ? H4HA C4H H4HB 108.3 . . ? C5H C4H H4HA 109.8 . . ? C5H C4H H4HB 109.8 . . ? C4H C5H H5HA 109.1 . . ? C4H C5H H5HB 109.1 . . ? H5HA C5H H5HB 107.9 . . ? C6H C5H C4H 112(2) . . ? C6H C5H H5HA 109.1 . . ? C6H C5H H5HB 109.1 . . ? C5H C6H H6HA 109.5 . . ? C5H C6H H6HB 109.5 . . ? C5H C6H H6HC 109.5 . . ? H6HA C6H H6HB 109.5 . . ? H6HA C6H H6HC 109.5 . . ? H6HB C6H H6HC 109.5 . . ? H1IA C1I H1IB 109.5 . . ? H1IA C1I H1IC 109.5 . . ? H1IB C1I H1IC 109.5 . . ? C2I C1I H1IA 109.5 . . ? C2I C1I H1IB 109.5 . . ? C2I C1I H1IC 109.5 . . ? C1I C2I H2IA 107.9 . . ? C1I C2I H2IB 107.9 . . ? H2IA C2I H2IB 107.2 . . ? C3I C2I C1I 118(2) . . ? C3I C2I H2IA 107.9 . . ? C3I C2I H2IB 107.9 . . ? C2I C3I H3IA 109.2 . . ? C2I C3I H3IB 109.2 . . ? H3IA C3I H3IB 107.9 . . ? C4I C3I C2I 112(2) . . ? C4I C3I H3IA 109.2 . . ? C4I C3I H3IB 109.2 . . ? C3I C4I H4IA 109.2 . . ? C3I C4I H4IB 109.2 . . ? H4IA C4I H4IB 107.9 . . ? C5I C4I C3I 112(2) . . ? C5I C4I H4IA 109.2 . . ? C5I C4I H4IB 109.2 . . ? C4I C5I H5IA 106.0 . . ? C4I C5I H5IB 106.0 . . ? C4I C5I C6I 125(3) . . ? H5IA C5I H5IB 106.3 . . ? C6I C5I H5IA 106.0 . . ? C6I C5I H5IB 106.0 . . ? C5I C6I H6IA 109.5 . . ? C5I C6I H6IB 109.5 . . ? C5I C6I H6IC 109.5 . . ? H6IA C6I H6IB 109.5 . . ? H6IA C6I H6IC 109.5 . . ? H6IB C6I H6IC 109.5 . . ? H1JA C1J H1JB 109.5 . . ? H1JA C1J H1JC 109.5 . . ? H1JB C1J H1JC 109.5 . . ? C2J C1J H1JA 109.5 . . ? C2J C1J H1JB 109.5 . . ? C2J C1J H1JC 109.5 . . ? C1J C2J H2JA 106.5 . . ? C1J C2J H2JB 106.5 . . ? H2JA C2J H2JB 106.5 . . ? C3J C2J C1J 123(3) . . ? C3J C2J H2JA 106.5 . . ? C3J C2J H2JB 106.5 . . ? C2J C3J H3JA 107.4 . . ? C2J C3J H3JB 107.4 . . ? C2J C3J C4J 120(3) . . ? H3JA C3J H3JB 106.9 . . ? C4J C3J H3JA 107.4 . . ? C4J C3J H3JB 107.4 . . ? C3J C4J H4JA 108.6 . . ? C3J C4J H4JB 108.6 . . ? H4JA C4J H4JB 107.6 . . ? C5J C4J C3J 115(3) . . ? C5J C4J H4JA 108.6 . . ? C5J C4J H4JB 108.6 . . ? C4J C5J H5JA 104.7 . . ? C4J C5J H5JB 104.7 . . ? H5JA C5J H5JB 105.7 . . ? C6J C5J C4J 130(3) . . ? C6J C5J H5JA 104.7 . . ? C6J C5J H5JB 104.7 . . ? C5J C6J H6JA 109.5 . . ? C5J C6J H6JB 109.5 . . ? C5J C6J H6JC 109.5 . . ? H6JA C6J H6JB 109.5 . . ? H6JA C6J H6JC 109.5 . . ? H6JB C6J H6JC 109.5 . . ? H1KA C1K H1KB 109.5 . . ? H1KA C1K H1KC 109.5 . . ? H1KB C1K H1KC 109.5 . . ? C2K C1K H1KA 109.5 . . ? C2K C1K H1KB 109.5 . . ? C2K C1K H1KC 109.5 . . ? C1K C2K H2KA 108.1 . . ? C1K C2K H2KB 108.1 . . ? H2KA C2K H2KB 107.3 . . ? C3K C2K C1K 117(3) . . ? C3K C2K H2KA 108.1 . . ? C3K C2K H2KB 108.1 . . ? C2K C3K H3KA 108.4 . . ? C2K C3K H3KB 108.4 . . ? C2K C3K C4K 115(3) . . ? H3KA C3K H3KB 107.5 . . ? C4K C3K H3KA 108.4 . . ? C4K C3K H3KB 108.4 . . ? C3K C4K H4KA 108.6 . . ? C3K C4K H4KB 108.6 . . ? H4KA C4K H4KB 107.6 . . ? C5K C4K C3K 115(3) . . ? C5K C4K H4KA 108.6 . . ? C5K C4K H4KB 108.6 . . ? C4K C5K H5KA 106.8 . . ? C4K C5K H5KB 106.9 . . ? C4K C5K C6K 122(3) . . ? H5KA C5K H5KB 106.7 . . ? C6K C5K H5KA 106.9 . . ? C6K C5K H5KB 106.9 . . ? C5K C6K H6KA 109.5 . . ? C5K C6K H6KB 109.5 . . ? C5K C6K H6KC 109.5 . . ? H6KA C6K H6KB 109.5 . . ? H6KA C6K H6KC 109.5 . . ? H6KB C6K H6KC 109.5 . . ? H1LA C1L H1LB 109.5 . . ? H1LA C1L H1LC 109.5 . . ? H1LB C1L H1LC 109.5 . . ? C2L C1L H1LA 109.5 . . ? C2L C1L H1LB 109.5 . . ? C2L C1L H1LC 109.5 . . ? C1L C2L H2LA 107.8 . . ? C1L C2L H2LB 107.8 . . ? C1L C2L C3L 118(3) . . ? H2LA C2L H2LB 107.1 . . ? C3L C2L H2LA 107.8 . . ? C3L C2L H2LB 107.8 . . ? C2L C3L H3LA 107.3 . . ? C2L C3L H3LB 107.3 . . ? H3LA C3L H3LB 106.9 . . ? C4L C3L C2L 120(3) . . ? C4L C3L H3LA 107.3 . . ? C4L C3L H3LB 107.3 . . ? C3L C4L H4LA 96.2 . . ? C3L C4L H4LB 96.2 . . ? C3L C4L C5L 160(4) . . ? H4LA C4L H4LB 103.4 . . ? C5L C4L H4LA 96.2 . . ? C5L C4L H4LB 96.2 . . ? C4L C5L H5LA 108.3 . . ? C4L C5L H5LB 108.3 . . ? C4L C5L C6L 116(3) . . ? H5LA C5L H5LB 107.4 . . ? C6L C5L H5LA 108.3 . . ? C6L C5L H5LB 108.3 . . ? C5L C6L H6LA 109.5 . . ? C5L C6L H6LB 109.5 . . ? C5L C6L H6LC 109.5 . . ? H6LA C6L H6LB 109.5 . . ? H6LA C6L H6LC 109.5 . . ? H6LB C6L H6LC 109.5 . . ? H1MA C1M H1MB 109.5 . . ? H1MA C1M H1MC 109.5 . . ? H1MB C1M H1MC 109.5 . . ? C2M C1M H1MA 109.5 . . ? C2M C1M H1MB 109.5 . . ? C2M C1M H1MC 109.5 . . ? C1M C2M H2MA 105.6 . . ? C1M C2M H2MB 105.6 . . ? H2MA C2M H2MB 106.1 . . ? C3M C2M C1M 127(3) . . ? C3M C2M H2MA 105.6 . . ? C3M C2M H2MB 105.6 . . ? C2M C3M H3MA 103.8 . . ? C2M C3M H3MB 103.8 . . ? H3MA C3M H3MB 105.4 . . ? C4M C3M C2M 134(3) . . ? C4M C3M H3MA 103.8 . . ? C4M C3M H3MB 103.8 . . ? C3M C4M H4MA 104.2 . . ? C3M C4M H4MB 104.2 . . ? C3M C4M C5M 132(3) . . ? H4MA C4M H4MB 105.5 . . ? C5M C4M H4MA 104.2 . . ? C5M C4M H4MB 104.2 . . ? C4M C5M H5MA 108.6 . . ? C4M C5M H5MB 108.6 . . ? C4M C5M C6M 115(3) . . ? H5MA C5M H5MB 107.6 . . ? C6M C5M H5MA 108.6 . . ? C6M C5M H5MB 108.6 . . ? C5M C6M H6MA 109.5 . . ? C5M C6M H6MB 109.5 . . ? C5M C6M H6MC 109.5 . . ? H6MA C6M H6MB 109.5 . . ? H6MA C6M H6MC 109.5 . . ? H6MB C6M H6MC 109.5 . . ? H1NA C1N H1NB 109.5 . . ? H1NA C1N H1NC 109.5 . . ? H1NB C1N H1NC 109.5 . . ? C2N C1N H1NA 109.5 . . ? C2N C1N H1NB 109.5 . . ? C2N C1N H1NC 109.5 . . ? C1N C2N H2NA 109.0 . . ? C1N C2N H2NB 108.9 . . ? C1N C2N C3N 113(3) . . ? H2NA C2N H2NB 107.8 . . ? C3N C2N H2NA 109.0 . . ? C3N C2N H2NB 109.0 . . ? C2N C3N H3NA 105.9 . . ? C2N C3N H3NB 105.9 . . ? H3NA C3N H3NB 106.2 . . ? C4N C3N C2N 126(4) . . ? C4N C3N H3NA 105.9 . . ? C4N C3N H3NB 105.9 . . ? C3N C4N H4NA 107.3 . . ? C3N C4N H4NB 107.3 . . ? C3N C4N C5N 120(3) . . ? H4NA C4N H4NB 106.9 . . ? C5N C4N H4NA 107.3 . . ? C5N C4N H4NB 107.3 . . ? C4N C5N H5NA 108.1 . . ? C4N C5N H5NB 108.1 . . ? H5NA C5N H5NB 107.3 . . ? C6N C5N C4N 117(3) . . ? C6N C5N H5NA 108.1 . . ? C6N C5N H5NB 108.1 . . ? C5N C6N H6NA 109.5 . . ? C5N C6N H6NB 109.5 . . ? C5N C6N H6NC 109.5 . . ? H6NA C6N H6NB 109.5 . . ? H6NA C6N H6NC 109.5 . . ? H6NB C6N H6NC 109.5 . . ? H1OA C1O H1OB 109.5 . . ? H1OA C1O H1OC 109.5 . . ? H1OB C1O H1OC 109.5 . . ? C2O C1O H1OA 109.5 . . ? C2O C1O H1OB 109.5 . . ? C2O C1O H1OC 109.5 . . ? C1O C2O H2OA 103.5 . . ? C1O C2O H2OB 103.5 . . ? H2OA C2O H2OB 105.3 . . ? C3O C2O C1O 135(3) . . ? C3O C2O H2OA 103.5 . . ? C3O C2O H2OB 103.5 . . ? C2O C3O H3OA 107.9 . . ? C2O C3O H3OB 107.9 . . ? C2O C3O C4O 117(3) . . ? H3OA C3O H3OB 107.2 . . ? C4O C3O H3OA 107.9 . . ? C4O C3O H3OB 107.9 . . ? C3O C4O H4OA 104.9 . . ? C3O C4O H4OB 104.9 . . ? H4OA C4O H4OB 105.8 . . ? C5O C4O C3O 129(3) . . ? C5O C4O H4OA 104.9 . . ? C5O C4O H4OB 104.9 . . ? C4O C5O H5OA 107.0 . . ? C4O C5O H5OB 107.0 . . ? H5OA C5O H5OB 106.8 . . ? C6O C5O C4O 121(3) . . ? C6O C5O H5OA 107.1 . . ? C6O C5O H5OB 107.0 . . ? C5O C6O H6OA 109.5 . . ? C5O C6O H6OB 109.5 . . ? C5O C6O H6OC 109.5 . . ? H6OA C6O H6OB 109.5 . . ? H6OA C6O H6OC 109.5 . . ? H6OB C6O H6OC 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 C1 H1 0.9500 . ? C1 C2 1.415(8) . ? C1 C26 1.401(8) . ? C2 C3 1.390(7) . ? C2 Si1 1.876(7) . ? C3 H3 0.9500 . ? C3 C4 1.405(8) . ? C4 C5 1.473(8) . ? C4 C27 1.404(7) . ? C5 N1 1.326(7) . ? C5 C12 1.439(8) . ? N1 C6 1.362(7) . ? C6 C7 1.422(9) . ? C6 C11 1.414(9) . ? C7 C8 1.383(8) . ? C7 C29 1.473(9) . ? C8 H8 0.9500 . ? C8 C9 1.398(9) . ? C9 H9 0.9500 . ? C9 C10 1.370(9) . ? C10 C11 1.447(8) . ? C10 C86 1.488(9) 3_666 ? C11 N2 1.363(7) . ? N2 C12 1.334(7) . ? C12 C13 1.433(8) . ? C13 C14 1.387(8) . ? C13 C28 1.422(8) . ? C14 H14 0.9500 . ? C14 C15 1.391(9) . ? C15 C16 1.402(8) . ? C15 Si2 1.890(8) . ? C16 H16 0.9500 . ? C16 C17 1.387(8) . ? C17 C18 1.470(8) . ? C17 C28 1.388(8) . ? C18 N3 1.320(7) . ? C18 C25 1.413(8) . ? N3 C19 1.356(7) . ? C19 C20 1.435(8) . ? C19 C24 1.419(8) . ? C20 C21 1.369(8) . ? C20 C56 1.506(9) 3_666 ? C21 H21 0.9500 . ? C21 C22 1.393(9) . ? C22 H22 0.9500 . ? C22 C23 1.376(8) . ? C23 C24 1.446(8) . ? C23 C59 1.480(9) . ? C24 N4 1.351(7) . ? N4 C25 1.328(6) . ? C25 C26 1.467(8) . ? C26 C27 1.391(7) . ? C27 C28 1.451(8) . ? C29 C30 1.418(9) . ? C29 C34 1.397(8) . ? C30 H30 0.9500 . ? C30 C31 1.369(9) . ? C31 H31 0.9500 . ? C31 C32 1.400(9) . ? C32 C33 1.413(9) . ? C32 C35 1.470(9) . ? C33 H33 0.9500 . ? C33 C34 1.373(9) . ? C34 H34 0.9500 . ? C35 C36 1.407(9) . ? C35 C40 1.408(9) . ? C36 H36 0.9500 . ? C36 C37 1.363(10) . ? C37 H37 0.9500 . ? C37 C38 1.394(10) . ? C38 C39 1.389(9) . ? C38 C41 1.472(10) . ? C39 H39 0.9500 . ? C39 C40 1.386(9) . ? C40 H40 0.9500 . ? C41 C42 1.393(9) . ? C41 C46 1.428(9) . ? C42 H42 0.9500 . ? C42 C43 1.355(9) . ? C43 H43 0.9500 . ? C43 C44 1.400(8) . ? C44 C45 1.404(9) . ? C44 C47 1.488(9) . ? C45 H45 0.9500 . ? C45 C46 1.355(8) . ? C46 H46 0.9500 . ? C47 C48 1.403(8) . ? C47 C52 1.370(8) . ? C48 H48 0.9500 . ? C48 C49 1.387(8) . ? C49 H49 0.9500 . ? C49 C50 1.391(8) . ? C50 C51 1.391(8) . ? C50 C53 1.492(9) . ? C51 H51 0.9500 . ? C51 C52 1.391(8) . ? C52 H52 0.9500 . ? C53 C54 1.417(8) . ? C53 C58 1.376(8) . ? C54 H54 0.9500 . ? C54 C55 1.394(8) . ? C55 H55 0.9500 . ? C55 C56 1.400(9) . ? C56 C57 1.391(8) . ? C57 H57 0.9500 . ? C57 C58 1.378(8) . ? C58 H58 0.9500 . ? C59 C60 1.418(9) . ? C59 C64 1.410(9) . ? C60 H60 0.9500 . ? C60 C61 1.353(9) . ? C61 H61 0.9500 . ? C61 C62 1.408(9) . ? C62 C63 1.423(10) . ? C62 C65 1.452(10) . ? C63 H63 0.9500 . ? C63 C64 1.355(9) . ? C64 H64 0.9500 . ? C65 C66 1.393(9) . ? C65 C70 1.389(9) . ? C66 H66 0.9500 . ? C66 C67 1.373(9) . ? C67 H67 0.9500 . ? C67 C68 1.393(9) . ? C68 C69 1.407(9) . ? C68 C71 1.456(9) . ? C69 H69 0.9500 . ? C69 C70 1.381(9) . ? C70 H70 0.9500 . ? C71 C72 1.407(9) . ? C71 C76 1.380(8) . ? C72 H72 0.9500 . ? C72 C73 1.357(9) . ? C73 H73 0.9500 . ? C73 C74 1.395(8) . ? C74 C75 1.418(9) . ? C74 C77 1.484(9) . ? C75 H75 0.9500 . ? C75 C76 1.365(9) . ? C76 H76 0.9500 . ? C77 C78 1.420(8) . ? C77 C82 1.392(8) . ? C78 H78 0.9500 . ? C78 C79 1.371(8) . ? C79 H79 0.9500 . ? C79 C80 1.379(8) . ? C80 C81 1.416(8) . ? C80 C83 1.479(8) . ? C81 H81 0.9500 . ? C81 C82 1.383(8) . ? C82 H82 0.9500 . ? C83 C84 1.394(8) . ? C83 C88 1.389(8) . ? C84 H84 0.9500 . ? C84 C85 1.392(8) . ? C85 H85 0.9500 . ? C85 C86 1.387(8) . ? C86 C87 1.415(8) . ? C87 H87 0.9500 . ? C87 C88 1.378(8) . ? C88 H88 0.9500 . ? Si1 C1A 1.861(9) . ? Si1 C1B 1.870(7) . ? Si1 C1C 1.859(7) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C1A C2A 1.537(9) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C2A H2AC 0.9900 . ? C2A H2AD 0.9900 . ? C2A C3A 1.545(14) . ? C2A C13A 1.56(2) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C3A C4A 1.512(15) . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C4A C5A 1.513(13) . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? C5A C6A 1.535(15) . ? C6A H6AA 0.9800 . ? C6A H6AB 0.9800 . ? C6A H6AC 0.9800 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C13A C14A 1.51(2) . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C14A C15A 1.53(2) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C15A C16A 1.53(2) . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1B C2B 1.537(10) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C2B C3B 1.550(11) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C3B H3BC 0.9900 . ? C3B H3BD 0.9900 . ? C3B C4B 1.446(13) . ? C3B C14B 1.519(19) . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C4B C5B 1.458(17) . ? C5B H5BA 0.9900 . ? C5B H5BB 0.9900 . ? C5B C6B 1.52(2) . ? C6B H6BA 0.9800 . ? C6B H6BB 0.9800 . ? C6B H6BC 0.9800 . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C14B C15B 1.54(2) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C15B C16B 1.53(2) . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C1C C2C 1.484(11) . ? C2C H2CA 0.9900 . ? C2C H2CB 0.9900 . ? C2C H2CC 0.9900 . ? C2C H2CD 0.9900 . ? C2C C3C 1.540(14) . ? C2C C13C 1.55(2) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C3C C4C 1.519(17) . ? C4C H4CA 0.9900 . ? C4C H4CB 0.9900 . ? C4C C5C 1.503(16) . ? C5C H5CA 0.9900 . ? C5C H5CB 0.9900 . ? C5C C6C 1.527(17) . ? C6C H6CA 0.9800 . ? C6C H6CB 0.9800 . ? C6C H6CC 0.9800 . ? C13C H13C 0.9900 . ? C13C H13D 0.9900 . ? C13C C14C 1.54(2) . ? C14C H14E 0.9900 . ? C14C H14F 0.9900 . ? C14C C15C 1.50(2) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? C15C C16C 1.50(2) . ? C16C H16G 0.9800 . ? C16C H16H 0.9800 . ? C16C H16I 0.9800 . ? Si2 C1D 1.811(12) . ? Si2 C1E 1.930(10) . ? Si2 C1F 1.862(13) . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? C1D C2D 1.559(14) . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? C2D C3D 1.468(16) . ? C3D H3DA 0.9900 . ? C3D H3DB 0.9900 . ? C3D H3DC 0.9900 . ? C3D H3DD 0.9900 . ? C3D C4D 1.542(18) . ? C3D C14D 1.57(2) . ? C4D H4DA 0.9900 . ? C4D H4DB 0.9900 . ? C4D C5D 1.50(2) . ? C5D H5DA 0.9900 . ? C5D H5DB 0.9900 . ? C5D C6D 1.457(18) . ? C6D H6DA 0.9800 . ? C6D H6DB 0.9800 . ? C6D H6DC 0.9800 . ? C14D H14G 0.9900 . ? C14D H14H 0.9900 . ? C14D C15D 1.49(2) . ? C15D H15G 0.9900 . ? C15D H15H 0.9900 . ? C15D C16D 1.51(2) . ? C16D H16J 0.9800 . ? C16D H16K 0.9800 . ? C16D H16L 0.9800 . ? C1E H1EC 0.9900 . ? C1E H1ED 0.9900 . ? C1E H1EA 0.9900 . ? C1E H1EB 0.9900 . ? C1E C2E 1.591(13) . ? C1E C12E 1.451(17) . ? C2E H2EA 0.9900 . ? C2E H2EB 0.9900 . ? C2E C3E 1.553(16) . ? C3E H3EA 0.9900 . ? C3E H3EB 0.9900 . ? C3E C4E 1.486(15) . ? C4E H4EA 0.9900 . ? C4E H4EB 0.9900 . ? C4E C5E 1.544(14) . ? C5E H5EA 0.9900 . ? C5E H5EB 0.9900 . ? C5E C6E 1.477(15) . ? C6E H6EA 0.9800 . ? C6E H6EB 0.9800 . ? C6E H6EC 0.9800 . ? C12E H12A 0.9900 . ? C12E H12B 0.9900 . ? C12E C13E 1.558(18) . ? C13E H13E 0.9900 . ? C13E H13F 0.9900 . ? C13E C14E 1.51(2) . ? C14E H14I 0.9900 . ? C14E H14J 0.9900 . ? C14E C15E 1.509(19) . ? C15E H15I 0.9900 . ? C15E H15J 0.9900 . ? C15E C16E 1.51(2) . ? C16E H16M 0.9800 . ? C16E H16N 0.9800 . ? C16E H16O 0.9800 . ? C1F H1FA 0.9900 . ? C1F H1FB 0.9900 . ? C1F C2F 1.443(18) . ? C2F H2FA 0.9900 . ? C2F H2FB 0.9900 . ? C2F H2FC 0.9900 . ? C2F H2FD 0.9900 . ? C2F C3F 1.536(18) . ? C2F C13F 1.56(2) . ? C3F H3FA 0.9900 . ? C3F H3FB 0.9900 . ? C3F C4F 1.48(2) . ? C4F H4FA 0.9900 . ? C4F H4FB 0.9900 . ? C4F C5F 1.545(19) . ? C5F H5FA 0.9900 . ? C5F H5FB 0.9900 . ? C5F C6F 1.46(2) . ? C6F H6FA 0.9800 . ? C6F H6FB 0.9800 . ? C6F H6FC 0.9800 . ? C13F H13G 0.9900 . ? C13F H13H 0.9900 . ? C13F C14F 1.52(2) . ? C14F H14K 0.9900 . ? C14F H14L 0.9900 . ? C14F C15F 1.53(2) . ? C15F H15K 0.9900 . ? C15F H15L 0.9900 . ? C15F C16F 1.55(2) . ? C16F H16P 0.9800 . ? C16F H16Q 0.9800 . ? C16F H16R 0.9800 . ? C1H H1HA 0.9800 . ? C1H H1HB 0.9800 . ? C1H H1HC 0.9800 . ? C1H C2H 1.54(2) . ? C2H H2HA 0.9900 . ? C2H H2HB 0.9900 . ? C2H C3H 1.54(2) . ? C3H H3HA 0.9900 . ? C3H H3HB 0.9900 . ? C3H C4H 1.511(19) . ? C4H H4HA 0.9900 . ? C4H H4HB 0.9900 . ? C4H C5H 1.58(2) . ? C5H H5HA 0.9900 . ? C5H H5HB 0.9900 . ? C5H C6H 1.55(2) . ? C6H H6HA 0.9800 . ? C6H H6HB 0.9800 . ? C6H H6HC 0.9800 . ? C1I H1IA 0.9800 . ? C1I H1IB 0.9800 . ? C1I H1IC 0.9800 . ? C1I C2I 1.562(19) . ? C2I H2IA 0.9900 . ? C2I H2IB 0.9900 . ? C2I C3I 1.555(19) . ? C3I H3IA 0.9900 . ? C3I H3IB 0.9900 . ? C3I C4I 1.502(18) . ? C4I H4IA 0.9900 . ? C4I H4IB 0.9900 . ? C4I C5I 1.485(19) . ? C5I H5IA 0.9900 . ? C5I H5IB 0.9900 . ? C5I C6I 1.50(2) . ? C6I H6IA 0.9800 . ? C6I H6IB 0.9800 . ? C6I H6IC 0.9800 . ? C1J H1JA 0.9800 . ? C1J H1JB 0.9800 . ? C1J H1JC 0.9800 . ? C1J C2J 1.53(2) . ? C2J H2JA 0.9900 . ? C2J H2JB 0.9900 . ? C2J C3J 1.53(2) . ? C3J H3JA 0.9900 . ? C3J H3JB 0.9900 . ? C3J C4J 1.54(2) . ? C4J H4JA 0.9900 . ? C4J H4JB 0.9900 . ? C4J C5J 1.51(2) . ? C5J H5JA 0.9900 . ? C5J H5JB 0.9900 . ? C5J C6J 1.48(2) . ? C6J H6JA 0.9800 . ? C6J H6JB 0.9800 . ? C6J H6JC 0.9800 . ? C1K H1KA 0.9800 . ? C1K H1KB 0.9800 . ? C1K H1KC 0.9800 . ? C1K C2K 1.52(2) . ? C2K H2KA 0.9900 . ? C2K H2KB 0.9900 . ? C2K C3K 1.52(2) . ? C3K H3KA 0.9900 . ? C3K H3KB 0.9900 . ? C3K C4K 1.54(2) . ? C4K H4KA 0.9900 . ? C4K H4KB 0.9900 . ? C4K C5K 1.51(2) . ? C5K H5KA 0.9900 . ? C5K H5KB 0.9900 . ? C5K C6K 1.52(2) . ? C6K H6KA 0.9800 . ? C6K H6KB 0.9800 . ? C6K H6KC 0.9800 . ? C1L H1LA 0.9800 . ? C1L H1LB 0.9800 . ? C1L H1LC 0.9800 . ? C1L C2L 1.52(2) . ? C2L H2LA 0.9900 . ? C2L H2LB 0.9900 . ? C2L C3L 1.53(2) . ? C3L H3LA 0.9900 . ? C3L H3LB 0.9900 . ? C3L C4L 1.453(19) . ? C4L H4LA 0.9900 . ? C4L H4LB 0.9900 . ? C4L C5L 1.47(2) . ? C5L H5LA 0.9900 . ? C5L H5LB 0.9900 . ? C5L C6L 1.54(2) . ? C6L H6LA 0.9800 . ? C6L H6LB 0.9800 . ? C6L H6LC 0.9800 . ? C1M H1MA 0.9800 . ? C1M H1MB 0.9800 . ? C1M H1MC 0.9800 . ? C1M C2M 1.51(2) . ? C2M H2MA 0.9900 . ? C2M H2MB 0.9900 . ? C2M C3M 1.485(19) . ? C3M H3MA 0.9900 . ? C3M H3MB 0.9900 . ? C3M C4M 1.47(2) . ? C4M H4MA 0.9900 . ? C4M H4MB 0.9900 . ? C4M C5M 1.53(2) . ? C5M H5MA 0.9900 . ? C5M H5MB 0.9900 . ? C5M C6M 1.57(2) . ? C6M H6MA 0.9800 . ? C6M H6MB 0.9800 . ? C6M H6MC 0.9800 . ? C1N H1NA 0.9800 . ? C1N H1NB 0.9800 . ? C1N H1NC 0.9800 . ? C1N C2N 1.52(2) . ? C2N H2NA 0.9900 . ? C2N H2NB 0.9900 . ? C2N C3N 1.53(2) . ? C3N H3NA 0.9900 . ? C3N H3NB 0.9900 . ? C3N C4N 1.49(2) . ? C4N H4NA 0.9900 . ? C4N H4NB 0.9900 . ? C4N C5N 1.54(2) . ? C5N H5NA 0.9900 . ? C5N H5NB 0.9900 . ? C5N C6N 1.52(2) . ? C6N H6NA 0.9800 . ? C6N H6NB 0.9800 . ? C6N H6NC 0.9800 . ? C1O H1OA 0.9800 . ? C1O H1OB 0.9800 . ? C1O H1OC 0.9800 . ? C1O C2O 1.503(19) . ? C2O H2OA 0.9900 . ? C2O H2OB 0.9900 . ? C2O C3O 1.49(2) . ? C3O H3OA 0.9900 . ? C3O H3OB 0.9900 . ? C3O C4O 1.50(2) . ? C4O H4OA 0.9900 . ? C4O H4OB 0.9900 . ? C4O C5O 1.49(2) . ? C5O H5OA 0.9900 . ? C5O H5OB 0.9900 . ? C5O C6O 1.48(2) . ? C6O H6OA 0.9800 . ? C6O H6OB 0.9800 . ? C6O H6OC 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 C1 C2 C3 C4 -1.6(9) . . . . ? C1 C2 Si1 C1A -88.3(6) . . . . ? C1 C2 Si1 C1B 149.7(5) . . . . ? C1 C2 Si1 C1C 30.2(6) . . . . ? C1 C26 C27 C4 -1.2(8) . . . . ? C1 C26 C27 C28 178.1(5) . . . . ? C2 C1 C26 C25 179.7(5) . . . . ? C2 C1 C26 C27 -1.3(9) . . . . ? C2 C3 C4 C5 177.1(5) . . . . ? C2 C3 C4 C27 -0.8(9) . . . . ? C2 Si1 C1A C2A -62.4(7) . . . . ? C2 Si1 C1B C2B -175.7(7) . . . . ? C2 Si1 C1C C2C 66.8(7) . . . . ? C3 C2 Si1 C1A 89.3(6) . . . . ? C3 C2 Si1 C1B -32.6(6) . . . . ? C3 C2 Si1 C1C -152.2(5) . . . . ? C3 C4 C5 N1 -4.3(8) . . . . ? C3 C4 C5 C12 177.4(5) . . . . ? C3 C4 C27 C26 2.2(8) . . . . ? C3 C4 C27 C28 -177.1(5) . . . . ? C4 C5 N1 C6 -176.5(5) . . . . ? C4 C5 C12 N2 178.1(5) . . . . ? C4 C5 C12 C13 0.3(9) . . . . ? C4 C27 C28 C13 -0.9(8) . . . . ? C4 C27 C28 C17 -179.9(5) . . . . ? C5 C4 C27 C26 -175.7(5) . . . . ? C5 C4 C27 C28 4.9(8) . . . . ? C5 N1 C6 C7 176.7(5) . . . . ? C5 N1 C6 C11 -2.7(8) . . . . ? C5 C12 C13 C14 -175.4(6) . . . . ? C5 C12 C13 C28 3.7(9) . . . . ? N1 C5 C12 N2 0.0(9) . . . . ? N1 C5 C12 C13 -177.8(5) . . . . ? N1 C6 C7 C8 173.1(5) . . . . ? N1 C6 C7 C29 -18.7(9) . . . . ? N1 C6 C11 C10 -178.4(5) . . . . ? N1 C6 C11 N2 2.4(9) . . . . ? C6 C7 C8 C9 5.3(9) . . . . ? C6 C7 C29 C30 -32.8(9) . . . . ? C6 C7 C29 C34 158.0(6) . . . . ? C6 C11 N2 C12 -0.6(9) . . . . ? C7 C6 C11 C10 2.2(9) . . . . ? C7 C6 C11 N2 -177.0(5) . . . . ? C7 C8 C9 C10 2.8(11) . . . . ? C7 C29 C30 C31 -159.9(6) . . . . ? C7 C29 C34 C33 159.6(6) . . . . ? C8 C7 C29 C30 135.1(6) . . . . ? C8 C7 C29 C34 -34.1(8) . . . . ? C8 C9 C10 C11 -8.0(10) . . . . ? C8 C9 C10 C86 162.9(6) . . . 3_666 ? C9 C10 C11 C6 5.6(9) . . . . ? C9 C10 C11 N2 -175.2(6) . . . . ? C10 C11 N2 C12 -179.9(5) . . . . ? C10 C86 C87 C88 -159.3(6) 3_666 . . . ? C11 C6 C7 C8 -7.5(9) . . . . ? C11 C6 C7 C29 160.7(6) . . . . ? C11 N2 C12 C5 -0.5(8) . . . . ? C11 N2 C12 C13 177.3(5) . . . . ? N2 C12 C13 C14 6.8(9) . . . . ? N2 C12 C13 C28 -174.1(5) . . . . ? C12 C5 N1 C6 1.7(8) . . . . ? C12 C13 C14 C15 -177.1(6) . . . . ? C12 C13 C28 C17 175.5(5) . . . . ? C12 C13 C28 C27 -3.5(8) . . . . ? C13 C14 C15 C16 -0.5(10) . . . . ? C13 C14 C15 Si2 -179.8(5) . . . . ? C14 C13 C28 C17 -5.3(8) . . . . ? C14 C13 C28 C27 175.7(5) . . . . ? C14 C15 C16 C17 -1.0(9) . . . . ? C14 C15 Si2 C1D 156.9(7) . . . . ? C14 C15 Si2 C1E 41.0(8) . . . . ? C14 C15 Si2 C1F -90.0(7) . . . . ? C15 C16 C17 C18 -179.0(5) . . . . ? C15 C16 C17 C28 -0.7(9) . . . . ? C15 Si2 C1D C2D -67.4(8) . . . . ? C15 Si2 C1F C2F 66.2(12) . . . . ? C16 C15 Si2 C1D -22.3(7) . . . . ? C16 C15 Si2 C1E -138.2(7) . . . . ? C16 C15 Si2 C1F 90.7(7) . . . . ? C16 C17 C18 N3 -4.3(8) . . . . ? C16 C17 C18 C25 177.3(5) . . . . ? C16 C17 C28 C13 3.9(8) . . . . ? C16 C17 C28 C27 -177.1(5) . . . . ? C17 C18 N3 C19 -178.8(5) . . . . ? C17 C18 C25 N4 177.9(5) . . . . ? C17 C18 C25 C26 -1.1(8) . . . . ? C18 C17 C28 C13 -177.9(5) . . . . ? C18 C17 C28 C27 1.2(8) . . . . ? C18 N3 C19 C20 175.2(5) . . . . ? C18 N3 C19 C24 1.7(8) . . . . ? C18 C25 C26 C1 -178.0(5) . . . . ? C18 C25 C26 C27 3.0(8) . . . . ? N3 C18 C25 N4 -0.4(8) . . . . ? N3 C18 C25 C26 -179.4(5) . . . . ? N3 C19 C20 C21 179.1(5) . . . . ? N3 C19 C20 C56 -14.5(9) . . . 3_666 ? N3 C19 C24 C23 174.3(5) . . . . ? N3 C19 C24 N4 -2.1(8) . . . . ? C19 C20 C21 C22 6.8(10) . . . . ? C19 C24 N4 C25 1.1(8) . . . . ? C20 C19 C24 C23 1.0(9) . . . . ? C20 C19 C24 N4 -175.5(5) . . . . ? C20 C21 C22 C23 0.4(11) . . . . ? C20 C56 C57 C58 -163.6(6) 3_666 . . . ? C21 C22 C23 C24 -6.9(10) . . . . ? C21 C22 C23 C59 157.7(7) . . . . ? C22 C23 C24 C19 6.1(9) . . . . ? C22 C23 C24 N4 -177.4(5) . . . . ? C22 C23 C59 C60 -45.1(8) . . . . ? C22 C23 C59 C64 144.7(6) . . . . ? C23 C24 N4 C25 -175.3(5) . . . . ? C23 C59 C60 C61 -162.1(6) . . . . ? C23 C59 C64 C63 162.7(6) . . . . ? C24 C19 C20 C21 -7.3(8) . . . . ? C24 C19 C20 C56 159.0(6) . . . 3_666 ? C24 C23 C59 C60 119.0(7) . . . . ? C24 C23 C59 C64 -51.2(9) . . . . ? C24 N4 C25 C18 0.1(8) . . . . ? C24 N4 C25 C26 179.1(5) . . . . ? N4 C25 C26 C1 3.0(8) . . . . ? N4 C25 C26 C27 -176.0(5) . . . . ? C25 C18 N3 C19 -0.5(8) . . . . ? C25 C26 C27 C4 177.8(5) . . . . ? C25 C26 C27 C28 -2.8(8) . . . . ? C26 C1 C2 C3 2.6(9) . . . . ? C26 C1 C2 Si1 -179.6(5) . . . . ? C26 C27 C28 C13 179.8(5) . . . . ? C26 C27 C28 C17 0.8(8) . . . . ? C27 C4 C5 N1 173.6(5) . . . . ? C27 C4 C5 C12 -4.6(8) . . . . ? C28 C13 C14 C15 3.7(10) . . . . ? C28 C17 C18 N3 177.4(5) . . . . ? C28 C17 C18 C25 -1.0(8) . . . . ? C29 C7 C8 C9 -163.5(6) . . . . ? C29 C30 C31 C32 -0.1(9) . . . . ? C30 C29 C34 C33 -9.9(8) . . . . ? C30 C31 C32 C33 -8.3(9) . . . . ? C30 C31 C32 C35 161.9(6) . . . . ? C31 C32 C33 C34 7.8(8) . . . . ? C31 C32 C35 C36 -26.2(8) . . . . ? C31 C32 C35 C40 167.1(6) . . . . ? C32 C33 C34 C29 1.3(9) . . . . ? C32 C35 C36 C37 -162.7(7) . . . . ? C32 C35 C40 C39 162.2(6) . . . . ? C33 C32 C35 C36 143.4(6) . . . . ? C33 C32 C35 C40 -23.2(9) . . . . ? C34 C29 C30 C31 9.4(8) . . . . ? C35 C32 C33 C34 -162.3(6) . . . . ? C35 C36 C37 C38 1.0(11) . . . . ? C36 C35 C40 C39 -4.9(9) . . . . ? C36 C37 C38 C39 -6.7(10) . . . . ? C36 C37 C38 C41 163.5(7) . . . . ? C37 C38 C39 C40 6.6(10) . . . . ? C37 C38 C41 C42 35.4(10) . . . . ? C37 C38 C41 C46 -132.6(7) . . . . ? C38 C39 C40 C35 -0.8(10) . . . . ? C38 C41 C42 C43 -159.3(7) . . . . ? C38 C41 C46 C45 160.2(7) . . . . ? C39 C38 C41 C42 -155.2(7) . . . . ? C39 C38 C41 C46 36.8(10) . . . . ? C40 C35 C36 C37 4.8(10) . . . . ? C41 C38 C39 C40 -162.7(6) . . . . ? C41 C42 C43 C44 -0.1(11) . . . . ? C42 C41 C46 C45 -8.5(10) . . . . ? C42 C43 C44 C45 -8.4(10) . . . . ? C42 C43 C44 C47 161.6(6) . . . . ? C43 C44 C45 C46 8.5(10) . . . . ? C43 C44 C47 C48 -23.4(9) . . . . ? C43 C44 C47 C52 165.6(6) . . . . ? C44 C45 C46 C41 0.0(11) . . . . ? C44 C47 C48 C49 -166.5(6) . . . . ? C44 C47 C52 C51 166.1(6) . . . . ? C45 C44 C47 C48 146.1(7) . . . . ? C45 C44 C47 C52 -24.9(10) . . . . ? C46 C41 C42 C43 8.7(11) . . . . ? C47 C44 C45 C46 -161.5(7) . . . . ? C47 C48 C49 C50 0.0(10) . . . . ? C48 C47 C52 C51 -5.1(9) . . . . ? C48 C49 C50 C51 -5.0(9) . . . . ? C48 C49 C50 C53 164.1(6) . . . . ? C49 C50 C51 C52 5.0(9) . . . . ? C49 C50 C53 C54 38.8(9) . . . . ? C49 C50 C53 C58 -130.8(7) . . . . ? C50 C51 C52 C47 0.2(10) . . . . ? C50 C53 C54 C55 -162.3(6) . . . . ? C50 C53 C58 C57 162.5(6) . . . . ? C51 C50 C53 C54 -152.6(6) . . . . ? C51 C50 C53 C58 37.8(9) . . . . ? C52 C47 C48 C49 5.1(9) . . . . ? C53 C50 C51 C52 -163.5(6) . . . . ? C53 C54 C55 C56 -0.4(9) . . . . ? C54 C53 C58 C57 -7.5(9) . . . . ? C54 C55 C56 C20 163.4(6) . . . 3_666 ? C54 C55 C56 C57 -6.7(9) . . . . ? C55 C56 C57 C58 6.9(9) . . . . ? C56 C20 C21 C22 -159.6(6) 3_666 . . . ? C56 C57 C58 C53 0.3(10) . . . . ? C58 C53 C54 C55 7.5(9) . . . . ? C59 C23 C24 C19 -159.1(6) . . . . ? C59 C23 C24 N4 17.4(9) . . . . ? C59 C60 C61 C62 -1.2(10) . . . . ? C60 C59 C64 C63 -7.4(8) . . . . ? C60 C61 C62 C63 -8.2(9) . . . . ? C60 C61 C62 C65 162.1(6) . . . . ? C61 C62 C63 C64 10.0(8) . . . . ? C61 C62 C65 C66 22.4(9) . . . . ? C61 C62 C65 C70 -144.5(6) . . . . ? C62 C63 C64 C59 -2.2(8) . . . . ? C62 C65 C66 C67 -159.0(6) . . . . ? C62 C65 C70 C69 160.1(6) . . . . ? C63 C62 C65 C66 -168.0(6) . . . . ? C63 C62 C65 C70 25.1(9) . . . . ? C64 C59 C60 C61 9.1(9) . . . . ? C65 C62 C63 C64 -159.9(5) . . . . ? C65 C66 C67 C68 -0.6(10) . . . . ? C66 C65 C70 C69 -7.3(9) . . . . ? C66 C67 C68 C69 -7.0(9) . . . . ? C66 C67 C68 C71 162.5(6) . . . . ? C67 C68 C69 C70 7.7(9) . . . . ? C67 C68 C71 C72 26.2(9) . . . . ? C67 C68 C71 C76 -146.9(6) . . . . ? C68 C69 C70 C65 -0.5(9) . . . . ? C68 C71 C72 C73 -164.2(6) . . . . ? C68 C71 C76 C75 165.3(6) . . . . ? C69 C68 C71 C72 -165.3(6) . . . . ? C69 C68 C71 C76 21.6(10) . . . . ? C70 C65 C66 C67 8.0(10) . . . . ? C71 C68 C69 C70 -161.3(6) . . . . ? C71 C72 C73 C74 -3.1(10) . . . . ? C72 C71 C76 C75 -8.3(9) . . . . ? C72 C73 C74 C75 -3.2(9) . . . . ? C72 C73 C74 C77 164.9(6) . . . . ? C73 C74 C75 C76 3.6(10) . . . . ? C73 C74 C77 C78 -33.1(9) . . . . ? C73 C74 C77 C82 157.3(6) . . . . ? C74 C75 C76 C71 2.3(10) . . . . ? C74 C77 C78 C79 -162.4(6) . . . . ? C74 C77 C82 C81 162.8(6) . . . . ? C75 C74 C77 C78 134.4(7) . . . . ? C75 C74 C77 C82 -35.1(9) . . . . ? C76 C71 C72 C73 8.9(10) . . . . ? C77 C74 C75 C76 -164.5(6) . . . . ? C77 C78 C79 C80 -1.0(9) . . . . ? C78 C77 C82 C81 -7.1(9) . . . . ? C78 C79 C80 C81 -5.8(9) . . . . ? C78 C79 C80 C83 163.8(6) . . . . ? C79 C80 C81 C82 6.1(9) . . . . ? C79 C80 C83 C84 26.2(9) . . . . ? C79 C80 C83 C88 -141.4(6) . . . . ? C80 C81 C82 C77 0.5(9) . . . . ? C80 C83 C84 C85 -160.2(6) . . . . ? C80 C83 C88 C87 162.2(6) . . . . ? C81 C80 C83 C84 -164.8(6) . . . . ? C81 C80 C83 C88 27.6(9) . . . . ? C82 C77 C78 C79 7.5(9) . . . . ? C83 C80 C81 C82 -163.0(6) . . . . ? C83 C84 C85 C86 -1.2(10) . . . . ? C84 C83 C88 C87 -5.8(9) . . . . ? C84 C85 C86 C10 160.8(6) . . . 3_666 ? C84 C85 C86 C87 -6.5(9) . . . . ? C85 C86 C87 C88 8.1(9) . . . . ? C86 C10 C11 C6 -165.0(6) 3_666 . . . ? C86 C10 C11 N2 14.2(9) 3_666 . . . ? C86 C87 C88 C83 -2.0(10) . . . . ? C88 C83 C84 C85 7.5(9) . . . . ? Si1 C2 C3 C4 -179.3(5) . . . . ? Si1 C1A C2A C3A 165.8(9) . . . . ? Si1 C1A C2A C13A -173(3) . . . . ? Si1 C1B C2B C3B 177.2(8) . . . . ? Si1 C1C C2C C3C -176.1(11) . . . . ? Si1 C1C C2C C13C 168(3) . . . . ? C1A Si1 C1B C2B 66.4(8) . . . . ? C1A Si1 C1C C2C -176.8(6) . . . . ? C1A C2A C3A C4A 179.5(12) . . . . ? C1A C2A C13A C14A 131(5) . . . . ? C2A C3A C4A C5A -178.2(13) . . . . ? C2A C13A C14A C15A 164(5) . . . . ? C3A C4A C5A C6A -171.9(15) . . . . ? C13A C14A C15A C16A -96(7) . . . . ? C1B Si1 C1A C2A 57.0(8) . . . . ? C1B Si1 C1C C2C -52.5(7) . . . . ? C1B C2B C3B C4B 170.8(13) . . . . ? C1B C2B C3B C14B -106.1(17) . . . . ? C2B C3B C4B C5B 60(2) . . . . ? C2B C3B C14B C15B -83(5) . . . . ? C3B C4B C5B C6B 65(2) . . . . ? C3B C14B C15B C16B -73(9) . . . . ? C1C Si1 C1A C2A 179.2(6) . . . . ? C1C Si1 C1B C2B -56.1(8) . . . . ? C1C C2C C3C C4C -86(2) . . . . ? C1C C2C C13C C14C -174(4) . . . . ? C2C C3C C4C C5C -167.9(16) . . . . ? C2C C13C C14C C15C 74(5) . . . . ? C3C C4C C5C C6C -173(2) . . . . ? C13C C14C C15C C16C 66(6) . . . . ? Si2 C15 C16 C17 178.3(5) . . . . ? Si2 C1D C2D C3D 175.4(9) . . . . ? Si2 C1E C2E C3E -161.5(11) . . . . ? Si2 C1E C12E C13E -178(2) . . . . ? Si2 C1F C2F C3F 178.6(17) . . . . ? Si2 C1F C2F C13F 177(3) . . . . ? C1D Si2 C1F C2F -176.5(11) . . . . ? C1D C2D C3D C4D -180(2) . . . . ? C1D C2D C3D C14D -170(2) . . . . ? C2D C3D C4D C5D -66(3) . . . . ? C2D C3D C14D C15D -166(6) . . . . ? C3D C4D C5D C6D -163(2) . . . . ? C3D C14D C15D C16D -145(6) . . . . ? C1E Si2 C1D C2D 49.2(8) . . . . ? C1E Si2 C1F C2F -58.0(13) . . . . ? C1E C2E C3E C4E 85.3(18) . . . . ? C1E C12E C13E C14E -143(3) . . . . ? C2E C3E C4E C5E -177.0(13) . . . . ? C3E C4E C5E C6E 169.0(15) . . . . ? C12E C13E C14E C15E -141(3) . . . . ? C13E C14E C15E C16E -110(4) . . . . ? C1F Si2 C1D C2D 176.6(7) . . . . ? C1F C2F C3F C4F -131(3) . . . . ? C1F C2F C13F C14F 73(5) . . . . ? C2F C3F C4F C5F 176(3) . . . . ? C2F C13F C14F C15F -165(5) . . . . ? C3F C4F C5F C6F 109(4) . . . . ? C13F C14F C15F C16F 170(6) . . . . ? C1H C2H C3H C4H -179(3) . . . . ? C2H C3H C4H C5H -175(3) . . . . ? C3H C4H C5H C6H 172(3) . . . . ? C1I C2I C3I C4I 153(3) . . . . ? C2I C3I C4I C5I 157(3) . . . . ? C3I C4I C5I C6I -60(4) . . . . ? C1J C2J C3J C4J -153(6) . . . . ? C2J C3J C4J C5J 111(6) . . . . ? C3J C4J C5J C6J 154(6) . . . . ? C1K C2K C3K C4K -36(8) . . . . ? C2K C3K C4K C5K 79(7) . . . . ? C3K C4K C5K C6K -143(5) . . . . ? C1L C2L C3L C4L 73(8) . . . . ? C2L C3L C4L C5L -74(12) . . . . ? C3L C4L C5L C6L -139(10) . . . . ? C1M C2M C3M C4M -15(10) . . . . ? C2M C3M C4M C5M -167(5) . . . . ? C3M C4M C5M C6M -164(5) . . . . ? C1N C2N C3N C4N -152(5) . . . . ? C2N C3N C4N C5N -111(6) . . . . ? C3N C4N C5N C6N 175(6) . . . . ? C1O C2O C3O C4O 171(5) . . . . ? C2O C3O C4O C5O 165(5) . . . . ? C3O C4O C5O C6O 155(4) . . . . ?