#------------------------------------------------------------------------------ #$Date: 2023-10-19 02:11:28 +0300 (Thu, 19 Oct 2023) $ #$Revision: 287025 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570150.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_1570150 loop_ _publ_author_name 'Xu, Tongle' 'Lv, Jie' 'Zheng, Daming' 'Luo, Zhenghui' 'Jee, Min Hun' 'Ran, Guangliu' 'Chen, Zhanxiang' 'Huang, Zhongyan' 'Ren, Jiaqi' 'Li, Yuxiang' 'Zhang, Cai'e' 'Hu, Hanlin' 'Pauport\'e, Thierry' 'Zhang, Wenkai' 'Woo, Han Young' 'Yang, Chuluo' _publ_section_title ; Regulating Reorganization Energy and Crystal Packing of Small-Molecule Donors Enables High Performance Binary All-Small-Molecule Organic Solar Cells with Slow Film Growth Rate ; _journal_name_full 'Energy & Environmental Science' _journal_paper_doi 10.1039/D3EE02129G _journal_year 2023 _chemical_formula_moiety 'C108 H138 F2 N2 O2 S12 Si2, 2(C4 H8 O)' _chemical_formula_sum 'C116 H154 F2 N2 O4 S12 Si2' _chemical_formula_weight 2119.30 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-09-18 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-09-20 deposited with the CCDC. 2023-10-18 downloaded from the CCDC. ; _cell_angle_alpha 82.2010(10) _cell_angle_beta 85.7120(10) _cell_angle_gamma 75.2340(10) _cell_formula_units_Z 1 _cell_length_a 12.5553(4) _cell_length_b 14.6952(4) _cell_length_c 16.3320(5) _cell_measurement_reflns_used 9915 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 27.11 _cell_measurement_theta_min 2.43 _cell_volume 2884.29(15) _computing_cell_refinement 'SAINT V8.40B (Bruker Nano, Inc., 2019)' _computing_data_collection 'Bruker Instrument Service vV6.2.14' _computing_data_reduction 'SAINT V8.40B (Bruker Nano, Inc., 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 170.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_unetI/netI 0.0269 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 65141 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.109 _diffrn_reflns_theta_min 2.141 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.7006 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1075 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.9398. The \l/2 correction factor is Not present. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.220 _exptl_crystal_description block _exptl_crystal_F_000 1134 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.875 _refine_diff_density_min -0.454 _refine_diff_density_rms 0.055 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 753 _refine_ls_number_reflns 12677 _refine_ls_number_restraints 373 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0641 _refine_ls_R_factor_gt 0.0507 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.7431P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1350 _refine_ls_wR_factor_ref 0.1480 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10211 _reflns_number_total 12677 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ee02129g2.cif _cod_data_source_block mo_220819_t26_0m _cod_database_code 1570150 _shelx_shelxl_version_number 2019/2 _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 0.970 _shelx_estimated_absorpt_t_min 0.910 _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 C9-C10 1.53 with sigma of 0.01 C10A-C11A 1.53 with sigma of 0.01 C10-C11 1.53 with sigma of 0.01 C38-C40 \\sim C38A-C40A with sigma of 0.04 C39-C40 \\sim C39A-C40A with sigma of 0.02 Si1-C9 \\sim Si1-C9A with sigma of 0.02 C9-C10 \\sim C9A-C10A with sigma of 0.02 C11-C10 \\sim C11A-C10A with sigma of 0.02 Si1-C10 \\sim Si1-C10A with sigma of 0.04 C9-C11 \\sim C9A-C11A with sigma of 0.04 Si1-C15 \\sim Si1-C15A with sigma of 0.02 C15-C16 \\sim C15A-C16A with sigma of 0.02 C16-C17 \\sim C16A-C17A with sigma of 0.02 Si1-C16 \\sim Si1-C16A with sigma of 0.04 C15-C17 \\sim C15A-C17A with sigma of 0.04 C52-C53 \\sim C52-C53A with sigma of 0.02 C53-C54 \\sim C53A-C54A with sigma of 0.02 C52-C54 \\sim C52-C54A with sigma of 0.04 C37-C38 \\sim C37A-C38A with sigma of 0.02 C37-C39 \\sim C37A-C39A with sigma of 0.04 C35-C36 \\sim C35-C36A with sigma of 0.02 C36-C37 \\sim C36A-C37A with sigma of 0.02 C38-C39 \\sim C38A-C39A with sigma of 0.02 C35-C37 \\sim C35-C37A with sigma of 0.04 C36-C38 \\sim C36A-C38A with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C33 \\sim C35 \\sim C36 \\sim C36A \\sim C37 \\sim C37A \\sim C38 \\sim C38A \\sim C39 \\sim C39A \\sim C40A \\sim C40: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A Si1 \\sim C9 \\sim C10 \\sim C11 \\sim C9A \\sim C10A \\sim C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Si1 \\sim C15 \\sim C16 \\sim C17 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C52 \\sim C53 \\sim C54 \\sim C53A \\sim C54A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Others Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)= Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1) Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)= Sof(H11B)=Sof(H11C)=FVAR(1) Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)= Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2) Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)= Sof(H17B)=Sof(H17C)=FVAR(2) Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)= Sof(H54E)=Sof(H54F)=1-FVAR(3) Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)= Sof(H54C)=FVAR(3) Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)= Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)= Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4) Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)= Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)= Sof(H40B)=Sof(H40C)=FVAR(4) 5.a Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A, H27B), C28(H28A,H28B), C29(H29A,H29B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B), C53(H53A,H53B), C9A(H9AA,H9AB), C10A(H10C,H10D), C15A(H15C,H15D), C16A(H16C,H16D), C53A(H53C,H53D), C55(H55A, H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D) 5.b Aromatic/amide H refined with riding coordinates: C4(H4), C7(H7), C8(H8), C19(H19), C22(H22), C32(H32), C42(H42), C43(H43), C45(H45) 5.c Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C11(H11A,H11B, H11C), C17(H17A,H17B,H17C), C54(H54A,H54B,H54C), C11A(H11D,H11E,H11F), C17A(H17D,H17E,H17F), C54A(H54D,H54E,H54F), C40A(H40D,H40E,H40F) ; _shelx_res_file ; TITL mo_220819_t26_0m_a.res in P-1 mo_220819_t26_0m.res created by SHELXL-2019/2 at 21:48:43 on 18-Sep-2023 REM Old TITL mo_220819_T26_0m in P-1 REM SHELXT solution in P-1: R1 0.214, Rweak 0.008, Alpha 0.071 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C53 N4 O2 S7 CELL 0.71073 12.5553 14.6952 16.332 82.201 85.712 75.234 ZERR 1 0.0004 0.0004 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H F N O S Si UNIT 116 154 2 2 4 12 2 DFIX 1.53 0.01 C9 C10 SADI 0.04 C38 C40 C38A C40A DFIX 1.53 0.01 C10A C11A SIMU 0.02 0.02 2 C33 C35 C36 C36A C37 C37A C38 C38A C39 C39A C40A C40 SADI C39 C40 C39A C40A DFIX 1.53 0.01 C10 C11 SADI Si1 C9 Si1 C9A SADI C9 C10 C9A C10A SADI C11 C10 C11A C10A SADI 0.04 Si1 C10 Si1 C10A SADI 0.04 C9 C11 C9A C11A SADI Si1 C15 Si1 C15A SADI C15 C16 C15A C16A SADI C16 C17 C16A C17A SADI 0.04 Si1 C16 Si1 C16A SADI 0.04 C15 C17 C15A C17A SADI C52 C53 C52 C53A SADI C53 C54 C53A C54A SADI 0.04 C52 C54 C52 C54A SIMU 0.01 0.02 2 Si1 C9 C10 C11 C9A > C11A SIMU 0.01 0.02 2 Si1 C15 C16 C17 C15A > C17A SIMU 0.01 0.02 2 C52 C53 C54 C53A C54A SADI C37 C38 C37A C38A SADI 0.04 C37 C39 C37A C39A SADI C35 C36 C35 C36A SADI C36 C37 C36A C37A SADI C38 C39 C38A C39A SADI 0.04 C35 C37 C35 C37A SADI 0.04 C36 C38 C36A C38A L.S. 50 0 0 PLAN 19 SIZE 0.1 0.19 0.32 TEMP -103.15 CONF BOND $h htab list 4 fmap 2 53 acta MORE -1 OMIT 0 0 2 OMIT 1 4 1 OMIT 1 1 0 OMIT 0 3 1 OMIT 1 -1 4 OMIT 4 4 0 OMIT 3 -1 1 OMIT 2 4 1 OMIT 0 4 8 OMIT -1 2 1 OMIT 0 3 3 OMIT 2 0 2 OMIT 2 2 5 OMIT 3 6 3 OMIT 2 5 1 OMIT -3 -3 2 OMIT 2 -2 3 OMIT 7 2 2 OMIT 3 -2 3 OMIT 3 0 3 OMIT 2 2 0 REM REM REM WGHT 0.077100 1.743100 FVAR 0.20780 0.42186 0.64865 0.54340 0.78797 S1 6 -0.661906 0.661805 0.394232 11.00000 0.02307 0.03993 = 0.03818 0.00589 0.00002 0.00066 S2 6 -0.016185 0.351915 0.489202 11.00000 0.02042 0.04261 = 0.04181 0.00513 -0.00097 -0.00059 S3 6 0.310195 0.165817 0.537370 11.00000 0.01961 0.03882 = 0.05127 -0.00029 0.00052 -0.00125 S4 6 0.621547 0.216030 0.425120 11.00000 0.02170 0.04599 = 0.05068 -0.00259 0.00308 -0.00280 S5 6 0.829610 0.261988 0.320438 11.00000 0.03601 0.04409 = 0.06006 -0.00228 0.00693 -0.00004 S6 6 0.968497 0.352976 0.198138 11.00000 0.07828 0.06672 = 0.09827 0.01589 0.02140 -0.01533 SI1 7 -0.191045 0.706850 0.129281 11.00000 0.07471 0.07996 = 0.04647 0.00251 0.01881 -0.03760 F1 3 -0.351415 0.811710 0.260196 11.00000 0.11696 0.05044 = 0.06306 -0.00269 0.02116 -0.03997 O1 5 1.077477 0.084044 0.419665 11.00000 0.02511 0.05758 = 0.06785 -0.00744 0.00079 -0.00505 N1 4 1.040944 0.209371 0.316675 11.00000 0.03485 0.04894 = 0.06006 -0.01360 0.01125 -0.01359 C1 1 -0.563755 0.573923 0.449618 11.00000 0.02267 0.03411 = 0.03497 0.00304 -0.00072 -0.00095 C2 1 -0.451765 0.545846 0.427753 11.00000 0.02259 0.03430 = 0.03347 0.00194 0.00223 -0.00326 C3 1 -0.399362 0.587976 0.352328 11.00000 0.02363 0.03916 = 0.03266 0.00320 -0.00027 -0.00538 C4 1 -0.404813 0.683858 0.338212 11.00000 0.04112 0.04159 = 0.03559 -0.00338 0.00239 -0.01089 AFIX 43 H4 2 -0.447222 0.726070 0.374440 11.00000 -1.20000 AFIX 0 C5 1 -0.346959 0.716980 0.269968 11.00000 0.05450 0.04274 = 0.04185 0.00141 0.00110 -0.02088 C6 1 -0.283994 0.662173 0.213002 11.00000 0.04415 0.05702 = 0.03514 0.00214 0.00359 -0.01943 C7 1 -0.284243 0.565982 0.227907 11.00000 0.03800 0.05114 = 0.03875 -0.00430 0.00724 -0.00880 AFIX 43 H7 2 -0.245178 0.524501 0.189887 11.00000 -1.20000 AFIX 0 C8 1 -0.339227 0.529196 0.295885 11.00000 0.03330 0.03816 = 0.04265 0.00044 0.00487 -0.00526 AFIX 43 H8 2 -0.335995 0.463315 0.304194 11.00000 -1.20000 AFIX 0 C12 1 -0.145809 0.619249 0.054303 11.00000 0.09131 0.14120 = 0.05253 -0.02621 0.02885 -0.07146 AFIX 23 H12A 2 -0.088616 0.639133 0.016138 11.00000 -1.20000 H12B 2 -0.110487 0.557440 0.085203 11.00000 -1.20000 AFIX 0 C13 1 -0.233413 0.604444 0.003162 11.00000 0.12450 0.19297 = 0.05658 -0.01415 0.00505 -0.09706 AFIX 23 H13A 2 -0.267825 0.665465 -0.029336 11.00000 -1.20000 H13B 2 -0.291421 0.584999 0.040722 11.00000 -1.20000 AFIX 0 C14 1 -0.190303 0.530220 -0.055776 11.00000 0.16038 0.28205 = 0.10425 -0.10469 0.05413 -0.14375 AFIX 137 H14A 2 -0.142375 0.553843 -0.099149 11.00000 -1.50000 H14B 2 -0.252498 0.517330 -0.081021 11.00000 -1.50000 H14C 2 -0.148269 0.471684 -0.025116 11.00000 -1.50000 AFIX 0 C18 1 -0.387984 0.471527 0.480396 11.00000 0.01948 0.03789 = 0.03444 0.00109 0.00147 -0.00277 C19 1 -0.269773 0.434514 0.474613 11.00000 0.01946 0.04084 = 0.04031 -0.00481 -0.00215 0.00205 AFIX 43 H19 2 -0.223185 0.456825 0.432325 11.00000 -1.20000 AFIX 0 C20 1 -0.232460 0.363584 0.537032 11.00000 0.02039 0.03897 = 0.03671 -0.00030 -0.00024 -0.00110 C21 1 -0.118460 0.312393 0.548747 11.00000 0.02057 0.04108 = 0.03687 -0.00054 0.00010 -0.00099 C22 1 -0.074899 0.232464 0.601200 11.00000 0.02279 0.03873 = 0.04038 0.00030 -0.00030 -0.00214 AFIX 43 H22 2 -0.118660 0.200699 0.638988 11.00000 -1.20000 AFIX 0 C23 1 0.041942 0.201665 0.593656 11.00000 0.02259 0.03584 = 0.03896 -0.00441 -0.00285 -0.00188 C24 1 0.085887 0.260318 0.535004 11.00000 0.02009 0.03667 = 0.03867 -0.00276 -0.00257 -0.00046 C25 1 0.108937 0.114616 0.644653 11.00000 0.02511 0.03921 = 0.04636 0.00084 -0.00243 -0.00165 AFIX 23 H25A 2 0.167738 0.132950 0.670822 11.00000 -1.20000 H25B 2 0.145177 0.067412 0.606969 11.00000 -1.20000 AFIX 0 C26 1 0.042979 0.067845 0.711855 11.00000 0.03115 0.03884 = 0.05056 0.00171 -0.00449 -0.00750 AFIX 23 H26A 2 -0.008820 0.040838 0.685813 11.00000 -1.20000 H26B 2 -0.001026 0.116368 0.745718 11.00000 -1.20000 AFIX 0 C27 1 0.117142 -0.010522 0.767743 11.00000 0.03971 0.04162 = 0.04834 0.00145 -0.00745 -0.00814 AFIX 23 H27A 2 0.159476 -0.059613 0.733758 11.00000 -1.20000 H27B 2 0.170618 0.016403 0.791883 11.00000 -1.20000 AFIX 0 C28 1 0.054900 -0.056998 0.837303 11.00000 0.05158 0.06081 = 0.06103 0.01126 -0.00735 -0.02061 AFIX 23 H28A 2 0.000860 -0.083232 0.813095 11.00000 -1.20000 H28B 2 0.013124 -0.007921 0.871513 11.00000 -1.20000 AFIX 0 C29 1 0.128255 -0.136141 0.893060 11.00000 0.07310 0.07885 = 0.05895 0.02020 -0.01350 -0.02689 AFIX 23 H29A 2 0.169018 -0.185939 0.859188 11.00000 -1.20000 H29B 2 0.183092 -0.110311 0.916713 11.00000 -1.20000 AFIX 0 C30 1 0.064606 -0.180803 0.963325 11.00000 0.11152 0.12285 = 0.07977 0.04039 -0.01478 -0.05663 AFIX 137 H30A 2 0.012092 -0.208784 0.940429 11.00000 -1.50000 H30B 2 0.024546 -0.132093 0.997529 11.00000 -1.50000 H30C 2 0.116159 -0.230318 0.997303 11.00000 -1.50000 AFIX 0 C31 1 0.199038 0.257795 0.506725 11.00000 0.02041 0.03817 = 0.03858 -0.00527 -0.00249 -0.00241 C32 1 0.234035 0.323888 0.450939 11.00000 0.02460 0.04329 = 0.04024 0.00013 -0.00447 -0.00245 AFIX 43 H32 2 0.184767 0.379824 0.426852 11.00000 -1.20000 AFIX 0 C33 1 0.348930 0.302606 0.431918 11.00000 0.02532 0.04764 = 0.03502 -0.00276 -0.00260 -0.00787 C34 1 0.402571 0.218023 0.476235 11.00000 0.02166 0.04263 = 0.03976 -0.00724 0.00075 -0.00425 C35 1 0.404003 0.361602 0.369279 11.00000 0.03161 0.06827 = 0.04788 0.00918 -0.00392 -0.01707 PART 1 AFIX 23 H35A 2 0.439114 0.399927 0.399011 51.00000 -1.20000 H35B 2 0.463535 0.318486 0.339764 51.00000 -1.20000 AFIX 23 PART 2 H35C 2 0.374187 0.427799 0.381292 -51.00000 -1.20000 H35D 2 0.482583 0.344251 0.383250 -51.00000 -1.20000 AFIX 0 PART 1 C36 1 0.332241 0.426389 0.306990 51.00000 0.03458 0.04342 = 0.05003 0.00226 -0.00306 -0.00544 AFIX 23 H36A 2 0.278790 0.475504 0.335165 51.00000 -1.20000 H36B 2 0.289904 0.389978 0.281533 51.00000 -1.20000 AFIX 0 C37 1 0.395757 0.474814 0.239021 51.00000 0.04525 0.04451 = 0.04507 0.00504 -0.00321 -0.00887 AFIX 23 H37A 2 0.342566 0.518681 0.201051 51.00000 -1.20000 H37B 2 0.435786 0.513152 0.264368 51.00000 -1.20000 AFIX 0 C38 1 0.477526 0.406583 0.189327 51.00000 0.06461 0.05539 = 0.05490 0.00026 0.01204 -0.00906 AFIX 23 H38A 2 0.439537 0.361963 0.171069 51.00000 -1.20000 H38B 2 0.536746 0.369038 0.225805 51.00000 -1.20000 AFIX 0 C39 1 0.529816 0.453668 0.113740 51.00000 0.07258 0.07941 = 0.05270 0.00872 0.00852 -0.01838 AFIX 23 H39A 2 0.472664 0.482803 0.072921 51.00000 -1.20000 H39B 2 0.558534 0.504954 0.130340 51.00000 -1.20000 AFIX 0 C40 1 0.622424 0.384903 0.073613 51.00000 0.13445 0.09547 = 0.09032 0.00010 0.05405 -0.01178 AFIX 137 H40A 2 0.674746 0.350055 0.115406 51.00000 -1.50000 H40B 2 0.660332 0.419782 0.030546 51.00000 -1.50000 H40C 2 0.592439 0.340138 0.048781 51.00000 -1.50000 AFIX 0 PART 0 C41 1 0.519580 0.172685 0.482037 11.00000 0.02112 0.04499 = 0.04481 -0.00954 0.00286 -0.00459 C42 1 0.565889 0.092884 0.534805 11.00000 0.02531 0.05075 = 0.05694 0.00369 0.00317 -0.00467 AFIX 43 H42 2 0.523601 0.058610 0.571560 11.00000 -1.20000 AFIX 0 C43 1 0.681220 0.067504 0.528786 11.00000 0.02454 0.04903 = 0.05794 -0.00013 0.00186 -0.00205 AFIX 43 H43 2 0.724798 0.014376 0.561198 11.00000 -1.20000 AFIX 0 C44 1 0.725427 0.126778 0.471507 11.00000 0.02278 0.04117 = 0.05022 -0.00740 0.00091 -0.00195 C45 1 0.841004 0.116452 0.451453 11.00000 0.02375 0.03981 = 0.05081 -0.01076 0.00100 -0.00219 AFIX 43 H45 2 0.889350 0.066879 0.484195 11.00000 -1.20000 AFIX 0 C46 1 0.890329 0.167331 0.392645 11.00000 0.02523 0.03887 = 0.05265 -0.01214 0.00276 -0.00251 C47 1 1.011810 0.146120 0.381232 11.00000 0.03030 0.04321 = 0.05481 -0.01534 0.00593 -0.00954 C48 1 0.957404 0.273773 0.276691 11.00000 0.04732 0.04575 = 0.06651 -0.01184 0.01138 -0.01139 C49 1 1.159069 0.204756 0.295287 11.00000 0.03878 0.06928 = 0.06755 -0.02017 0.01414 -0.02604 AFIX 23 H49A 2 1.202813 0.178386 0.344858 11.00000 -1.20000 H49B 2 1.168279 0.269548 0.277551 11.00000 -1.20000 AFIX 0 C50 1 1.201551 0.143586 0.226717 11.00000 0.04223 0.11299 = 0.06968 -0.03758 0.01252 -0.02615 AFIX 23 H50A 2 1.156314 0.168858 0.177740 11.00000 -1.20000 H50B 2 1.194335 0.078328 0.245106 11.00000 -1.20000 AFIX 0 C51 1 1.322856 0.140987 0.202596 11.00000 0.04716 0.14511 = 0.07158 -0.03947 0.01764 -0.03234 AFIX 23 H51A 2 1.344413 0.107851 0.152766 11.00000 -1.20000 H51B 2 1.330049 0.206826 0.187906 11.00000 -1.20000 AFIX 0 C52 1 1.400856 0.092818 0.269151 11.00000 0.04931 0.09909 = 0.08543 -0.02665 0.01316 -0.02293 PART 1 AFIX 23 H52A 2 1.374859 0.037737 0.296899 41.00000 -1.20000 H52B 2 1.394340 0.137354 0.310687 41.00000 -1.20000 AFIX 23 PART 2 H52C 2 1.399678 0.025273 0.282054 -41.00000 -1.20000 H52D 2 1.380438 0.123849 0.320189 -41.00000 -1.20000 AFIX 0 PART 1 C9 1 -0.273059 0.812018 0.062247 21.00000 0.12620 0.08840 = 0.06549 0.03169 0.00159 -0.04232 AFIX 23 H9A 2 -0.307229 0.786836 0.020456 21.00000 -1.20000 H9B 2 -0.334054 0.845181 0.097744 21.00000 -1.20000 AFIX 0 C10 1 -0.220929 0.884622 0.017445 21.00000 0.15955 0.11770 = 0.09177 0.03199 0.01055 -0.03342 AFIX 23 H10A 2 -0.179033 0.857635 -0.031134 21.00000 -1.20000 H10B 2 -0.166394 0.894243 0.054068 21.00000 -1.20000 AFIX 0 C11 1 -0.291069 0.980925 -0.012982 21.00000 0.20496 0.08139 = 0.11543 0.02400 -0.00352 -0.03121 AFIX 137 H11A 2 -0.243805 1.020608 -0.040580 21.00000 -1.50000 H11B 2 -0.331889 1.010644 0.034007 21.00000 -1.50000 H11C 2 -0.343188 0.974240 -0.052190 21.00000 -1.50000 AFIX 0 C15 1 -0.071535 0.728897 0.178781 31.00000 0.08694 0.12824 = 0.07238 -0.03442 0.03020 -0.07353 AFIX 23 H15A 2 -0.037487 0.770427 0.137934 31.00000 -1.20000 H15B 2 -0.101513 0.765383 0.225635 31.00000 -1.20000 AFIX 0 C16 1 0.020734 0.644581 0.211334 31.00000 0.09094 0.16127 = 0.09300 -0.05388 0.00384 -0.05431 AFIX 23 H16A 2 0.047818 0.604876 0.166101 31.00000 -1.20000 H16B 2 0.082632 0.669104 0.225543 31.00000 -1.20000 AFIX 0 C17 1 -0.010389 0.581274 0.286949 31.00000 0.08693 0.14756 = 0.12679 -0.06263 -0.02200 -0.03343 AFIX 137 H17A 2 -0.063576 0.548622 0.271567 31.00000 -1.50000 H17B 2 -0.043373 0.620336 0.330817 31.00000 -1.50000 H17C 2 0.055864 0.534345 0.306857 31.00000 -1.50000 AFIX 0 C53 1 1.525754 0.056783 0.245518 41.00000 0.04876 0.07560 = 0.10233 -0.00059 0.00640 -0.01518 AFIX 23 H53A 2 1.566773 0.029880 0.296286 41.00000 -1.20000 H53B 2 1.535787 0.005801 0.209658 41.00000 -1.20000 AFIX 0 C54 1 1.569991 0.133085 0.202502 41.00000 0.04807 0.08596 = 0.11531 0.00496 0.00704 -0.01656 AFIX 137 H54A 2 1.532391 0.157263 0.150594 41.00000 -1.50000 H54B 2 1.649116 0.109217 0.190480 41.00000 -1.50000 H54C 2 1.558348 0.184319 0.237374 41.00000 -1.50000 AFIX 0 PART 2 C9A 1 -0.238790 0.833796 0.091480 -21.00000 0.13839 0.11846 = 0.05900 0.01084 0.01160 -0.03939 AFIX 23 H9AA 2 -0.233100 0.867749 0.138717 -21.00000 -1.20000 H9AB 2 -0.181977 0.847432 0.049569 -21.00000 -1.20000 AFIX 0 C10A 1 -0.331362 0.876797 0.060149 -21.00000 0.17210 0.14362 = 0.09534 0.03023 0.03320 0.00350 AFIX 23 H10C 2 -0.388150 0.876495 0.105562 -21.00000 -1.20000 H10D 2 -0.345524 0.836421 0.020424 -21.00000 -1.20000 AFIX 0 C11A 1 -0.354970 0.977470 0.015976 -21.00000 0.20754 0.10753 = 0.08639 0.01273 0.01775 0.00958 AFIX 137 H11D 2 -0.293244 0.984407 -0.022745 -21.00000 -1.50000 H11E 2 -0.364257 1.022365 0.056738 -21.00000 -1.50000 H11F 2 -0.422613 0.990471 -0.014511 -21.00000 -1.50000 AFIX 0 C15A 1 -0.054130 0.693754 0.181122 -31.00000 0.09522 0.12426 = 0.08388 -0.03218 0.02097 -0.05531 AFIX 23 H15C 2 0.003850 0.697648 0.137185 -31.00000 -1.20000 H15D 2 -0.062317 0.748160 0.212812 -31.00000 -1.20000 AFIX 0 C16A 1 -0.015513 0.604127 0.238124 -31.00000 0.10045 0.14505 = 0.08634 -0.03518 0.00341 -0.06271 AFIX 23 H16C 2 -0.064765 0.607636 0.288459 -31.00000 -1.20000 H16D 2 -0.024955 0.550764 0.210708 -31.00000 -1.20000 AFIX 0 C17A 1 0.097658 0.581374 0.263923 -31.00000 0.09339 0.16835 = 0.12146 -0.06401 -0.01526 -0.03629 AFIX 137 H17D 2 0.144985 0.600997 0.218017 -31.00000 -1.50000 H17E 2 0.122980 0.512884 0.279947 -31.00000 -1.50000 H17F 2 0.101227 0.614919 0.311182 -31.00000 -1.50000 AFIX 0 C53A 1 1.517149 0.102006 0.234534 -41.00000 0.04746 0.08466 = 0.11281 -0.00112 0.01477 -0.02034 AFIX 23 H53C 2 1.531707 0.083151 0.178031 -41.00000 -1.20000 H53D 2 1.523899 0.167881 0.233068 -41.00000 -1.20000 AFIX 0 C54A 1 1.592032 0.038147 0.291699 -41.00000 0.05003 0.09879 = 0.11096 -0.00952 0.00267 -0.01000 AFIX 137 H54D 2 1.590070 -0.027296 0.287502 -41.00000 -1.50000 H54E 2 1.569909 0.052848 0.348196 -41.00000 -1.50000 H54F 2 1.667002 0.045497 0.278243 -41.00000 -1.50000 AFIX 0 PART 0 O2 5 0.255364 0.860053 0.218129 11.00000 0.11091 0.22693 = 0.16787 -0.08507 -0.02179 0.04059 C55 1 0.402171 0.758987 0.158359 11.00000 0.07663 0.15885 = 0.11616 -0.03684 0.00415 -0.01398 AFIX 23 H55A 2 0.452492 0.768394 0.110095 11.00000 -1.20000 H55B 2 0.437717 0.701222 0.194598 11.00000 -1.20000 AFIX 0 C56 1 0.300106 0.752451 0.133056 11.00000 0.10670 0.13600 = 0.25008 -0.08855 -0.06422 0.01210 AFIX 23 H56A 2 0.293291 0.773720 0.073086 11.00000 -1.20000 H56B 2 0.294357 0.685882 0.143458 11.00000 -1.20000 AFIX 0 C57 1 0.218491 0.808392 0.176679 11.00000 0.07541 0.16054 = 0.34977 -0.13516 0.02056 -0.03681 AFIX 23 H57A 2 0.164206 0.849422 0.137927 11.00000 -1.20000 H57B 2 0.179884 0.767808 0.214823 11.00000 -1.20000 AFIX 0 C58 1 0.372768 0.843523 0.204522 11.00000 0.11509 0.08288 = 0.14119 0.00396 -0.04717 -0.02126 AFIX 23 H58A 2 0.410297 0.830113 0.257614 11.00000 -1.20000 H58B 2 0.392727 0.898786 0.171330 11.00000 -1.20000 AFIX 0 PART 2 C36A 1 0.404049 0.365124 0.285892 -51.00000 0.03187 0.06150 = 0.03882 -0.00384 0.00049 -0.01546 AFIX 23 H36C 2 0.327923 0.367321 0.272069 -51.00000 -1.20000 H36D 2 0.450864 0.303765 0.271537 -51.00000 -1.20000 AFIX 0 C37A 1 0.440417 0.442383 0.227054 -51.00000 0.06240 0.06916 = 0.06041 0.00160 0.01971 -0.01812 AFIX 23 H37C 2 0.506305 0.454780 0.248669 -51.00000 -1.20000 H37D 2 0.380954 0.501547 0.225664 -51.00000 -1.20000 AFIX 0 C38A 1 0.467626 0.416851 0.138968 -51.00000 0.08471 0.10401 = 0.07214 0.02224 0.00960 -0.02769 AFIX 23 H38C 2 0.459735 0.475227 0.099345 -51.00000 -1.20000 H38D 2 0.416472 0.380907 0.124220 -51.00000 -1.20000 AFIX 0 C39A 1 0.585714 0.356860 0.135064 -51.00000 0.13451 0.10699 = 0.09440 0.01669 0.02073 -0.00174 AFIX 23 H39C 2 0.637290 0.396103 0.141522 -51.00000 -1.20000 H39D 2 0.596245 0.304154 0.180764 -51.00000 -1.20000 AFIX 0 C40A 1 0.609063 0.318862 0.055963 -51.00000 0.17819 0.13013 = 0.11215 -0.00226 0.03599 0.00103 AFIX 137 H40D 2 0.588293 0.258411 0.060302 -51.00000 -1.50000 H40E 2 0.687963 0.308742 0.041214 -51.00000 -1.50000 H40F 2 0.566640 0.363871 0.013164 -51.00000 -1.50000 AFIX 0 HKLF 4 REM mo_220819_t26_0m_a.res in P-1 REM wR2 = 0.1480, GooF = S = 1.010, Restrained GooF = 1.036 for all data REM R1 = 0.0507 for 10211 Fo > 4sig(Fo) and 0.0641 for all 12677 data REM 753 parameters refined using 373 restraints END WGHT 0.0755 1.7537 REM Instructions for potential hydrogen bonds EQIV $2 -x+2, -y, -z+1 HTAB C43 O1_$2 HTAB C45 O1_$2 REM Highest difference peak 0.875, deepest hole -0.454, 1-sigma level 0.055 Q1 1 -0.2641 0.9029 0.0815 11.00000 0.05 0.88 Q2 1 1.5676 0.0568 0.1751 11.00000 0.05 0.54 Q3 1 -0.0632 0.6377 0.1444 11.00000 0.05 0.42 Q4 1 0.2269 0.8059 0.2195 11.00000 0.05 0.37 Q5 1 0.6130 0.2510 0.3928 11.00000 0.05 0.35 Q6 1 0.3866 0.2623 0.4551 11.00000 0.05 0.35 Q7 1 -0.2952 0.8398 0.0966 11.00000 0.05 0.34 Q8 1 -0.5020 0.5580 0.4404 11.00000 0.05 0.34 Q9 1 -0.0012 0.3975 0.4760 11.00000 0.05 0.33 Q10 1 0.2953 0.3169 0.4446 11.00000 0.05 0.32 Q11 1 0.1414 0.2572 0.5216 11.00000 0.05 0.32 Q12 1 0.5022 0.3659 0.1060 11.00000 0.05 0.32 Q13 1 0.4632 0.2021 0.4789 11.00000 0.05 0.32 Q14 1 -0.3356 0.4602 0.4739 11.00000 0.05 0.32 Q15 1 -0.5843 0.5472 0.4799 11.00000 0.05 0.32 Q16 1 -0.3526 0.7475 0.0921 11.00000 0.05 0.31 Q17 1 -0.2876 0.3598 0.5725 11.00000 0.05 0.31 Q18 1 -0.0928 0.2770 0.5738 11.00000 0.05 0.31 Q19 1 -0.4259 0.5733 0.3888 11.00000 0.05 0.30 ; _shelx_res_checksum 62311 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 S1 S -0.66191(4) 0.66180(4) 0.39423(3) 0.03636(13) Uani 1 1 d . . . . . S2 S -0.01618(4) 0.35192(4) 0.48920(3) 0.03726(13) Uani 1 1 d . . . . . S3 S 0.31019(4) 0.16582(4) 0.53737(3) 0.03826(13) Uani 1 1 d . . . . . S4 S 0.62155(4) 0.21603(4) 0.42512(4) 0.04103(14) Uani 1 1 d . . . . . S5 S 0.82961(5) 0.26199(4) 0.32044(4) 0.04938(16) Uani 1 1 d . . . . . S6 S 0.96850(8) 0.35298(6) 0.19814(6) 0.0853(3) Uani 1 1 d . . . . . Si1 Si -0.19105(7) 0.70685(7) 0.12928(5) 0.0657(2) Uani 1 1 d D U . . . F1 F -0.35141(17) 0.81171(11) 0.26020(10) 0.0750(5) Uani 1 1 d . . . . . O1 O 1.07748(12) 0.08404(12) 0.41966(11) 0.0513(4) Uani 1 1 d . . . . . N1 N 1.04094(15) 0.20937(14) 0.31667(13) 0.0474(5) Uani 1 1 d . . . . . C1 C -0.56376(15) 0.57392(14) 0.44962(12) 0.0324(4) Uani 1 1 d . . . . . C2 C -0.45176(15) 0.54585(14) 0.42775(12) 0.0316(4) Uani 1 1 d . . . . . C3 C -0.39936(15) 0.58798(14) 0.35233(12) 0.0330(4) Uani 1 1 d . . . . . C4 C -0.40481(18) 0.68386(15) 0.33821(13) 0.0396(5) Uani 1 1 d . . . . . H4 H -0.447222 0.726070 0.374440 0.048 Uiso 1 1 calc R U . . . C5 C -0.3470(2) 0.71698(16) 0.26997(14) 0.0455(5) Uani 1 1 d . . . . . C6 C -0.28399(19) 0.66217(18) 0.21300(13) 0.0452(5) Uani 1 1 d . . . . . C7 C -0.28424(18) 0.56598(17) 0.22791(14) 0.0436(5) Uani 1 1 d . . . . . H7 H -0.245178 0.524501 0.189887 0.052 Uiso 1 1 calc R U . . . C8 C -0.33923(17) 0.52920(15) 0.29588(13) 0.0395(5) Uani 1 1 d . . . . . H8 H -0.335995 0.463315 0.304194 0.047 Uiso 1 1 calc R U . . . C12 C -0.1458(3) 0.6192(3) 0.05430(19) 0.0875(12) Uani 1 1 d . . . . . H12A H -0.088616 0.639133 0.016138 0.105 Uiso 1 1 calc R U . . . H12B H -0.110487 0.557440 0.085203 0.105 Uiso 1 1 calc R U . . . C13 C -0.2334(4) 0.6044(4) 0.0032(2) 0.1147(17) Uani 1 1 d . . . . . H13A H -0.267825 0.665465 -0.029336 0.138 Uiso 1 1 calc R U . . . H13B H -0.291421 0.584999 0.040722 0.138 Uiso 1 1 calc R U . . . C14 C -0.1903(5) 0.5302(5) -0.0558(3) 0.161(3) Uani 1 1 d . . . . . H14A H -0.142375 0.553843 -0.099149 0.242 Uiso 1 1 calc R U . . . H14B H -0.252498 0.517330 -0.081021 0.242 Uiso 1 1 calc R U . . . H14C H -0.148269 0.471684 -0.025116 0.242 Uiso 1 1 calc R U . . . C18 C -0.38798(14) 0.47153(14) 0.48040(12) 0.0321(4) Uani 1 1 d . . . . . C19 C -0.26977(15) 0.43451(15) 0.47461(13) 0.0352(4) Uani 1 1 d . . . . . H19 H -0.223185 0.456825 0.432325 0.042 Uiso 1 1 calc R U . . . C20 C -0.23246(15) 0.36358(14) 0.53703(12) 0.0336(4) Uani 1 1 d . . . . . C21 C -0.11846(15) 0.31239(15) 0.54875(12) 0.0345(4) Uani 1 1 d . . . . . C22 C -0.07490(15) 0.23246(15) 0.60120(13) 0.0355(4) Uani 1 1 d . . . . . H22 H -0.118660 0.200699 0.638988 0.043 Uiso 1 1 calc R U . . . C23 C 0.04194(15) 0.20166(14) 0.59366(12) 0.0334(4) Uani 1 1 d . . . . . C24 C 0.08589(14) 0.26032(14) 0.53500(12) 0.0331(4) Uani 1 1 d . . . . . C25 C 0.10894(16) 0.11462(15) 0.64465(14) 0.0386(4) Uani 1 1 d . . . . . H25A H 0.167738 0.132950 0.670822 0.046 Uiso 1 1 calc R U . . . H25B H 0.145177 0.067412 0.606969 0.046 Uiso 1 1 calc R U . . . C26 C 0.04298(17) 0.06784(15) 0.71186(14) 0.0409(5) Uani 1 1 d . . . . . H26A H -0.008820 0.040838 0.685813 0.049 Uiso 1 1 calc R U . . . H26B H -0.001026 0.116368 0.745718 0.049 Uiso 1 1 calc R U . . . C27 C 0.11714(18) -0.01052(16) 0.76774(14) 0.0439(5) Uani 1 1 d . . . . . H27A H 0.159476 -0.059613 0.733758 0.053 Uiso 1 1 calc R U . . . H27B H 0.170618 0.016403 0.791883 0.053 Uiso 1 1 calc R U . . . C28 C 0.0549(2) -0.0570(2) 0.83730(17) 0.0581(7) Uani 1 1 d . . . . . H28A H 0.000860 -0.083232 0.813095 0.070 Uiso 1 1 calc R U . . . H28B H 0.013124 -0.007921 0.871513 0.070 Uiso 1 1 calc R U . . . C29 C 0.1283(3) -0.1361(2) 0.89306(19) 0.0710(8) Uani 1 1 d . . . . . H29A H 0.169018 -0.185939 0.859188 0.085 Uiso 1 1 calc R U . . . H29B H 0.183092 -0.110311 0.916713 0.085 Uiso 1 1 calc R U . . . C30 C 0.0646(4) -0.1808(3) 0.9633(2) 0.1041(14) Uani 1 1 d . . . . . H30A H 0.012092 -0.208784 0.940429 0.156 Uiso 1 1 calc R U . . . H30B H 0.024546 -0.132093 0.997529 0.156 Uiso 1 1 calc R U . . . H30C H 0.116159 -0.230318 0.997303 0.156 Uiso 1 1 calc R U . . . C31 C 0.19904(15) 0.25779(14) 0.50672(12) 0.0331(4) Uani 1 1 d . . . . . C32 C 0.23404(16) 0.32389(15) 0.45094(13) 0.0375(4) Uani 1 1 d . . . . . H32 H 0.184767 0.379824 0.426852 0.045 Uiso 1 1 calc R U . . . C33 C 0.34893(16) 0.30261(16) 0.43192(13) 0.0364(4) Uani 1 1 d . U . . . C34 C 0.40257(15) 0.21802(15) 0.47623(13) 0.0353(4) Uani 1 1 d . . . . . C35 C 0.40400(18) 0.36160(19) 0.36928(15) 0.0498(6) Uani 1 1 d D U . . . H35A H 0.439114 0.399927 0.399011 0.060 Uiso 0.788(4) 1 calc R U P A 1 H35B H 0.463535 0.318486 0.339764 0.060 Uiso 0.788(4) 1 calc R U P A 1 H35C H 0.374187 0.427799 0.381292 0.060 Uiso 0.212(4) 1 calc R U P A 2 H35D H 0.482583 0.344251 0.383250 0.060 Uiso 0.212(4) 1 calc R U P A 2 C36 C 0.3322(2) 0.4264(2) 0.30699(18) 0.0441(7) Uani 0.788(4) 1 d D U P A 1 H36A H 0.278790 0.475504 0.335165 0.053 Uiso 0.788(4) 1 calc R U P A 1 H36B H 0.289904 0.389978 0.281533 0.053 Uiso 0.788(4) 1 calc R U P A 1 C37 C 0.3958(3) 0.4748(3) 0.2390(2) 0.0463(8) Uani 0.788(4) 1 d D U P A 1 H37A H 0.342566 0.518681 0.201051 0.056 Uiso 0.788(4) 1 calc R U P A 1 H37B H 0.435786 0.513152 0.264368 0.056 Uiso 0.788(4) 1 calc R U P A 1 C38 C 0.4775(3) 0.4066(3) 0.1893(3) 0.0608(9) Uani 0.788(4) 1 d D U P A 1 H38A H 0.439537 0.361963 0.171069 0.073 Uiso 0.788(4) 1 calc R U P A 1 H38B H 0.536746 0.369038 0.225805 0.073 Uiso 0.788(4) 1 calc R U P A 1 C39 C 0.5298(4) 0.4537(3) 0.1137(2) 0.0705(11) Uani 0.788(4) 1 d D U P A 1 H39A H 0.472664 0.482803 0.072921 0.085 Uiso 0.788(4) 1 calc R U P A 1 H39B H 0.558534 0.504954 0.130340 0.085 Uiso 0.788(4) 1 calc R U P A 1 C40 C 0.6224(5) 0.3849(4) 0.0736(4) 0.114(2) Uani 0.788(4) 1 d D U P A 1 H40A H 0.674746 0.350055 0.115406 0.171 Uiso 0.788(4) 1 calc R U P A 1 H40B H 0.660332 0.419782 0.030546 0.171 Uiso 0.788(4) 1 calc R U P A 1 H40C H 0.592439 0.340138 0.048781 0.171 Uiso 0.788(4) 1 calc R U P A 1 C41 C 0.51958(15) 0.17268(15) 0.48204(13) 0.0375(4) Uani 1 1 d . . . . . C42 C 0.56589(17) 0.09288(17) 0.53480(15) 0.0464(5) Uani 1 1 d . . . . . H42 H 0.523601 0.058610 0.571560 0.056 Uiso 1 1 calc R U . . . C43 C 0.68122(16) 0.06750(17) 0.52879(15) 0.0459(5) Uani 1 1 d . . . . . H43 H 0.724798 0.014376 0.561198 0.055 Uiso 1 1 calc R U . . . C44 C 0.72543(16) 0.12678(15) 0.47151(14) 0.0391(5) Uani 1 1 d . . . . . C45 C 0.84100(16) 0.11645(15) 0.45145(14) 0.0388(5) Uani 1 1 d . . . . . H45 H 0.889350 0.066879 0.484195 0.047 Uiso 1 1 calc R U . . . C46 C 0.89033(16) 0.16733(15) 0.39264(14) 0.0395(5) Uani 1 1 d . . . . . C47 C 1.01181(17) 0.14612(16) 0.38123(15) 0.0422(5) Uani 1 1 d . . . . . C48 C 0.9574(2) 0.27377(18) 0.27669(17) 0.0535(6) Uani 1 1 d . . . . . C49 C 1.1591(2) 0.2048(2) 0.29529(18) 0.0559(6) Uani 1 1 d . . . . . H49A H 1.202813 0.178386 0.344858 0.067 Uiso 1 1 calc R U . . . H49B H 1.168279 0.269548 0.277551 0.067 Uiso 1 1 calc R U . . . C50 C 1.2016(2) 0.1436(3) 0.2267(2) 0.0719(9) Uani 1 1 d . . . . . H50A H 1.156314 0.168858 0.177740 0.086 Uiso 1 1 calc R U . . . H50B H 1.194335 0.078328 0.245106 0.086 Uiso 1 1 calc R U . . . C51 C 1.3229(2) 0.1410(3) 0.2026(2) 0.0849(11) Uani 1 1 d . . . . . H51A H 1.344413 0.107851 0.152766 0.102 Uiso 1 1 calc R U . . . H51B H 1.330049 0.206826 0.187906 0.102 Uiso 1 1 calc R U . . . C52 C 1.4009(2) 0.0928(3) 0.2692(2) 0.0765(9) Uani 1 1 d D U . . . H52A H 1.374859 0.037737 0.296899 0.092 Uiso 0.543(8) 1 calc R U P B 1 H52B H 1.394340 0.137354 0.310687 0.092 Uiso 0.543(8) 1 calc R U P B 1 H52C H 1.399678 0.025273 0.282054 0.092 Uiso 0.457(8) 1 calc R U P B 2 H52D H 1.380438 0.123849 0.320189 0.092 Uiso 0.457(8) 1 calc R U P B 2 C9 C -0.2731(10) 0.8120(7) 0.0622(7) 0.095(3) Uani 0.422(7) 1 d D U P C 1 H9A H -0.307229 0.786836 0.020456 0.114 Uiso 0.422(7) 1 calc R U P C 1 H9B H -0.334054 0.845181 0.097744 0.114 Uiso 0.422(7) 1 calc R U P C 1 C10 C -0.2209(10) 0.8846(7) 0.0174(7) 0.128(3) Uani 0.422(7) 1 d D U P C 1 H10A H -0.179033 0.857635 -0.031134 0.154 Uiso 0.422(7) 1 calc R U P C 1 H10B H -0.166394 0.894243 0.054068 0.154 Uiso 0.422(7) 1 calc R U P C 1 C11 C -0.2911(15) 0.9809(8) -0.0130(10) 0.138(4) Uani 0.422(7) 1 d D U P C 1 H11A H -0.243805 1.020608 -0.040580 0.207 Uiso 0.422(7) 1 calc R U P C 1 H11B H -0.331889 1.010644 0.034007 0.207 Uiso 0.422(7) 1 calc R U P C 1 H11C H -0.343188 0.974240 -0.052190 0.207 Uiso 0.422(7) 1 calc R U P C 1 C15 C -0.0715(6) 0.7289(6) 0.1788(6) 0.0869(18) Uani 0.649(8) 1 d D U P C 1 H15A H -0.037487 0.770427 0.137934 0.104 Uiso 0.649(8) 1 calc R U P C 1 H15B H -0.101513 0.765383 0.225635 0.104 Uiso 0.649(8) 1 calc R U P C 1 C16 C 0.0207(6) 0.6446(7) 0.2113(5) 0.108(2) Uani 0.649(8) 1 d D U P C 1 H16A H 0.047818 0.604876 0.166101 0.129 Uiso 0.649(8) 1 calc R U P C 1 H16B H 0.082632 0.669104 0.225543 0.129 Uiso 0.649(8) 1 calc R U P C 1 C17 C -0.0104(6) 0.5813(6) 0.2869(5) 0.114(3) Uani 0.649(8) 1 d D U P C 1 H17A H -0.063576 0.548622 0.271567 0.171 Uiso 0.649(8) 1 calc R U P C 1 H17B H -0.043373 0.620336 0.330817 0.171 Uiso 0.649(8) 1 calc R U P C 1 H17C H 0.055864 0.534345 0.306857 0.171 Uiso 0.649(8) 1 calc R U P C 1 C53 C 1.5258(6) 0.0568(6) 0.2455(6) 0.077(2) Uani 0.543(8) 1 d D U P B 1 H53A H 1.566773 0.029880 0.296286 0.092 Uiso 0.543(8) 1 calc R U P B 1 H53B H 1.535787 0.005801 0.209658 0.092 Uiso 0.543(8) 1 calc R U P B 1 C54 C 1.5700(5) 0.1331(5) 0.2025(5) 0.085(2) Uani 0.543(8) 1 d D U P B 1 H54A H 1.532391 0.157263 0.150594 0.128 Uiso 0.543(8) 1 calc R U P B 1 H54B H 1.649116 0.109217 0.190480 0.128 Uiso 0.543(8) 1 calc R U P B 1 H54C H 1.558348 0.184319 0.237374 0.128 Uiso 0.543(8) 1 calc R U P B 1 C9A C -0.2388(8) 0.8338(6) 0.0915(5) 0.107(2) Uani 0.578(7) 1 d D U P C 2 H9AA H -0.233100 0.867749 0.138717 0.128 Uiso 0.578(7) 1 calc R U P C 2 H9AB H -0.181977 0.847432 0.049569 0.128 Uiso 0.578(7) 1 calc R U P C 2 C10A C -0.3314(9) 0.8768(7) 0.0601(6) 0.151(3) Uani 0.578(7) 1 d D U P C 2 H10C H -0.388150 0.876495 0.105562 0.181 Uiso 0.578(7) 1 calc R U P C 2 H10D H -0.345524 0.836421 0.020424 0.181 Uiso 0.578(7) 1 calc R U P C 2 C11A C -0.3550(12) 0.9775(7) 0.0160(6) 0.146(4) Uani 0.578(7) 1 d D U P C 2 H11D H -0.293244 0.984407 -0.022745 0.219 Uiso 0.578(7) 1 calc R U P C 2 H11E H -0.364257 1.022365 0.056738 0.219 Uiso 0.578(7) 1 calc R U P C 2 H11F H -0.422613 0.990471 -0.014511 0.219 Uiso 0.578(7) 1 calc R U P C 2 C15A C -0.0541(13) 0.6938(12) 0.1811(12) 0.095(3) Uani 0.351(8) 1 d D U P C 2 H15C H 0.003850 0.697648 0.137185 0.114 Uiso 0.351(8) 1 calc R U P C 2 H15D H -0.062317 0.748160 0.212812 0.114 Uiso 0.351(8) 1 calc R U P C 2 C16A C -0.0155(11) 0.6041(12) 0.2381(9) 0.103(3) Uani 0.351(8) 1 d D U P C 2 H16C H -0.064765 0.607636 0.288459 0.124 Uiso 0.351(8) 1 calc R U P C 2 H16D H -0.024955 0.550764 0.210708 0.124 Uiso 0.351(8) 1 calc R U P C 2 C17A C 0.0977(10) 0.5814(12) 0.2639(9) 0.122(4) Uani 0.351(8) 1 d D U P C 2 H17D H 0.144985 0.600997 0.218017 0.183 Uiso 0.351(8) 1 calc R U P C 2 H17E H 0.122980 0.512884 0.279947 0.183 Uiso 0.351(8) 1 calc R U P C 2 H17F H 0.101227 0.614919 0.311182 0.183 Uiso 0.351(8) 1 calc R U P C 2 C53A C 1.5171(7) 0.1020(8) 0.2345(8) 0.083(2) Uani 0.457(8) 1 d D U P B 2 H53C H 1.531707 0.083151 0.178031 0.099 Uiso 0.457(8) 1 calc R U P B 2 H53D H 1.523899 0.167881 0.233068 0.099 Uiso 0.457(8) 1 calc R U P B 2 C54A C 1.5920(6) 0.0381(6) 0.2917(6) 0.089(3) Uani 0.457(8) 1 d D U P B 2 H54D H 1.590070 -0.027296 0.287502 0.133 Uiso 0.457(8) 1 calc R U P B 2 H54E H 1.569909 0.052848 0.348196 0.133 Uiso 0.457(8) 1 calc R U P B 2 H54F H 1.667002 0.045497 0.278243 0.133 Uiso 0.457(8) 1 calc R U P B 2 O2 O 0.2554(4) 0.8601(4) 0.2181(3) 0.177(2) Uani 1 1 d . . . . . C55 C 0.4022(4) 0.7590(4) 0.1584(3) 0.1185(16) Uani 1 1 d . . . . . H55A H 0.452492 0.768394 0.110095 0.142 Uiso 1 1 calc R U . . . H55B H 0.437717 0.701222 0.194598 0.142 Uiso 1 1 calc R U . . . C56 C 0.3001(5) 0.7525(4) 0.1331(5) 0.163(3) Uani 1 1 d . . . . . H56A H 0.293291 0.773720 0.073086 0.195 Uiso 1 1 calc R U . . . H56B H 0.294357 0.685882 0.143458 0.195 Uiso 1 1 calc R U . . . C57 C 0.2185(4) 0.8084(5) 0.1767(6) 0.185(4) Uani 1 1 d . . . . . H57A H 0.164206 0.849422 0.137927 0.223 Uiso 1 1 calc R U . . . H57B H 0.179884 0.767808 0.214823 0.223 Uiso 1 1 calc R U . . . C58 C 0.3728(4) 0.8435(3) 0.2045(3) 0.1131(15) Uani 1 1 d . . . . . H58A H 0.410297 0.830113 0.257614 0.136 Uiso 1 1 calc R U . . . H58B H 0.392727 0.898786 0.171330 0.136 Uiso 1 1 calc R U . . . C36A C 0.4040(8) 0.3651(8) 0.2859(5) 0.044(2) Uani 0.212(4) 1 d D U P A 2 H36C H 0.327923 0.367321 0.272069 0.052 Uiso 0.212(4) 1 calc R U P A 2 H36D H 0.450864 0.303765 0.271537 0.052 Uiso 0.212(4) 1 calc R U P A 2 C37A C 0.4404(16) 0.4424(12) 0.2271(9) 0.066(4) Uani 0.212(4) 1 d D U P A 2 H37C H 0.506305 0.454780 0.248669 0.079 Uiso 0.212(4) 1 calc R U P A 2 H37D H 0.380954 0.501547 0.225664 0.079 Uiso 0.212(4) 1 calc R U P A 2 C38A C 0.4676(14) 0.4169(14) 0.1390(11) 0.090(4) Uani 0.212(4) 1 d D U P A 2 H38C H 0.459735 0.475227 0.099345 0.108 Uiso 0.212(4) 1 calc R U P A 2 H38D H 0.416472 0.380907 0.124220 0.108 Uiso 0.212(4) 1 calc R U P A 2 C39A C 0.5857(17) 0.3569(16) 0.1351(12) 0.121(5) Uani 0.212(4) 1 d D U P A 2 H39C H 0.637290 0.396103 0.141522 0.145 Uiso 0.212(4) 1 calc R U P A 2 H39D H 0.596245 0.304154 0.180764 0.145 Uiso 0.212(4) 1 calc R U P A 2 C40A C 0.609(3) 0.319(2) 0.0560(15) 0.151(8) Uani 0.212(4) 1 d D U P A 2 H40D H 0.588293 0.258411 0.060302 0.226 Uiso 0.212(4) 1 calc R U P A 2 H40E H 0.687963 0.308742 0.041214 0.226 Uiso 0.212(4) 1 calc R U P A 2 H40F H 0.566640 0.363871 0.013164 0.226 Uiso 0.212(4) 1 calc R U P A 2 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 S1 0.0231(2) 0.0399(3) 0.0382(3) 0.0059(2) 0.00002(18) 0.00066(18) S2 0.0204(2) 0.0426(3) 0.0418(3) 0.0051(2) -0.00097(18) -0.00059(18) S3 0.0196(2) 0.0388(3) 0.0513(3) -0.0003(2) 0.00052(19) -0.00125(18) S4 0.0217(2) 0.0460(3) 0.0507(3) -0.0026(2) 0.0031(2) -0.00280(19) S5 0.0360(3) 0.0441(3) 0.0601(4) -0.0023(3) 0.0069(2) 0.0000(2) S6 0.0783(6) 0.0667(5) 0.0983(6) 0.0159(4) 0.0214(5) -0.0153(4) Si1 0.0747(5) 0.0800(5) 0.0465(4) 0.0025(4) 0.0188(4) -0.0376(4) F1 0.1170(15) 0.0504(9) 0.0631(10) -0.0027(7) 0.0212(9) -0.0400(9) O1 0.0251(7) 0.0576(10) 0.0678(11) -0.0074(8) 0.0008(7) -0.0050(7) N1 0.0349(9) 0.0489(11) 0.0601(12) -0.0136(9) 0.0113(8) -0.0136(8) C1 0.0227(8) 0.0341(10) 0.0350(10) 0.0030(8) -0.0007(7) -0.0009(7) C2 0.0226(8) 0.0343(10) 0.0335(9) 0.0019(8) 0.0022(7) -0.0033(7) C3 0.0236(8) 0.0392(10) 0.0327(9) 0.0032(8) -0.0003(7) -0.0054(7) C4 0.0411(11) 0.0416(11) 0.0356(10) -0.0034(9) 0.0024(8) -0.0109(9) C5 0.0545(13) 0.0427(12) 0.0419(12) 0.0014(9) 0.0011(10) -0.0209(10) C6 0.0442(12) 0.0570(14) 0.0351(11) 0.0021(9) 0.0036(9) -0.0194(10) C7 0.0380(11) 0.0511(13) 0.0388(11) -0.0043(9) 0.0072(9) -0.0088(9) C8 0.0333(10) 0.0382(11) 0.0427(11) 0.0004(9) 0.0049(8) -0.0053(8) C12 0.091(2) 0.141(3) 0.0525(16) -0.0262(19) 0.0288(16) -0.071(2) C13 0.124(3) 0.193(5) 0.057(2) -0.014(3) 0.005(2) -0.097(4) C14 0.160(5) 0.282(8) 0.104(3) -0.105(5) 0.054(3) -0.144(5) C18 0.0195(8) 0.0379(10) 0.0344(10) 0.0011(8) 0.0015(7) -0.0028(7) C19 0.0195(8) 0.0408(11) 0.0403(10) -0.0048(8) -0.0021(7) 0.0020(7) C20 0.0204(8) 0.0390(10) 0.0367(10) -0.0003(8) -0.0002(7) -0.0011(7) C21 0.0206(8) 0.0411(11) 0.0369(10) -0.0005(8) 0.0001(7) -0.0010(7) C22 0.0228(9) 0.0387(10) 0.0404(10) 0.0003(8) -0.0003(7) -0.0021(7) C23 0.0226(9) 0.0358(10) 0.0390(10) -0.0044(8) -0.0029(7) -0.0019(7) C24 0.0201(8) 0.0367(10) 0.0387(10) -0.0028(8) -0.0026(7) -0.0005(7) C25 0.0251(9) 0.0392(11) 0.0464(11) 0.0008(9) -0.0024(8) -0.0016(8) C26 0.0312(10) 0.0388(11) 0.0506(12) 0.0017(9) -0.0045(9) -0.0075(8) C27 0.0397(11) 0.0416(12) 0.0483(12) 0.0015(9) -0.0074(9) -0.0081(9) C28 0.0516(14) 0.0608(16) 0.0610(16) 0.0113(12) -0.0073(12) -0.0206(12) C29 0.0731(19) 0.079(2) 0.0590(17) 0.0202(15) -0.0135(14) -0.0269(16) C30 0.112(3) 0.123(3) 0.080(2) 0.040(2) -0.015(2) -0.057(3) C31 0.0204(8) 0.0382(10) 0.0386(10) -0.0053(8) -0.0025(7) -0.0024(7) C32 0.0246(9) 0.0433(11) 0.0402(11) 0.0001(9) -0.0045(8) -0.0025(8) C33 0.0253(9) 0.0476(11) 0.0350(10) -0.0028(8) -0.0026(7) -0.0079(8) C34 0.0217(9) 0.0426(11) 0.0398(10) -0.0072(8) 0.0008(7) -0.0042(8) C35 0.0316(10) 0.0683(15) 0.0479(13) 0.0092(11) -0.0039(9) -0.0171(10) C36 0.0346(14) 0.0434(15) 0.0500(16) 0.0023(12) -0.0031(12) -0.0054(11) C37 0.0452(18) 0.0445(18) 0.0451(17) 0.0050(14) -0.0032(14) -0.0089(14) C38 0.065(2) 0.055(2) 0.055(2) 0.0003(18) 0.0120(19) -0.0091(17) C39 0.073(2) 0.079(3) 0.053(2) 0.0087(18) 0.0085(17) -0.018(2) C40 0.134(5) 0.095(4) 0.090(4) 0.000(3) 0.054(3) -0.012(4) C41 0.0211(9) 0.0450(11) 0.0448(11) -0.0095(9) 0.0029(8) -0.0046(8) C42 0.0253(10) 0.0507(13) 0.0569(14) 0.0037(10) 0.0032(9) -0.0047(9) C43 0.0245(10) 0.0490(13) 0.0579(14) -0.0001(10) 0.0019(9) -0.0021(9) C44 0.0228(9) 0.0412(11) 0.0502(12) -0.0074(9) 0.0009(8) -0.0019(8) C45 0.0237(9) 0.0398(11) 0.0508(12) -0.0108(9) 0.0010(8) -0.0022(8) C46 0.0252(9) 0.0389(11) 0.0526(12) -0.0121(9) 0.0028(8) -0.0025(8) C47 0.0303(10) 0.0432(12) 0.0548(13) -0.0153(10) 0.0059(9) -0.0095(9) C48 0.0473(13) 0.0458(13) 0.0665(16) -0.0118(12) 0.0114(12) -0.0114(11) C49 0.0388(12) 0.0693(17) 0.0675(16) -0.0202(13) 0.0141(11) -0.0260(12) C50 0.0422(14) 0.113(3) 0.0697(18) -0.0376(18) 0.0125(13) -0.0262(15) C51 0.0472(16) 0.145(3) 0.072(2) -0.039(2) 0.0176(14) -0.0323(19) C52 0.0493(15) 0.099(2) 0.085(2) -0.0266(18) 0.0132(15) -0.0229(16) C9 0.126(5) 0.088(4) 0.065(4) 0.032(4) 0.002(4) -0.042(4) C10 0.160(6) 0.118(5) 0.092(5) 0.032(4) 0.011(5) -0.033(5) C11 0.205(11) 0.081(6) 0.115(8) 0.024(6) -0.004(8) -0.031(7) C15 0.087(3) 0.128(5) 0.072(3) -0.034(3) 0.030(3) -0.074(3) C16 0.091(4) 0.161(5) 0.093(4) -0.054(4) 0.004(3) -0.054(4) C17 0.087(4) 0.148(6) 0.127(6) -0.063(5) -0.022(4) -0.033(4) C53 0.049(3) 0.076(4) 0.102(4) -0.001(4) 0.006(3) -0.015(3) C54 0.048(3) 0.086(4) 0.115(5) 0.005(4) 0.007(3) -0.017(3) C9A 0.138(5) 0.118(4) 0.059(4) 0.011(3) 0.012(3) -0.039(4) C10A 0.172(6) 0.144(5) 0.095(4) 0.030(4) 0.033(4) 0.004(5) C11A 0.208(10) 0.108(6) 0.086(6) 0.013(5) 0.018(6) 0.010(7) C15A 0.095(5) 0.124(6) 0.084(4) -0.032(5) 0.021(4) -0.055(5) C16A 0.100(5) 0.145(6) 0.086(5) -0.035(5) 0.003(5) -0.063(5) C17A 0.093(7) 0.168(9) 0.121(8) -0.064(7) -0.015(6) -0.036(7) C53A 0.047(4) 0.085(5) 0.113(5) -0.001(5) 0.015(4) -0.020(4) C54A 0.050(4) 0.099(5) 0.111(6) -0.010(5) 0.003(4) -0.010(4) O2 0.111(3) 0.227(5) 0.168(4) -0.085(4) -0.022(3) 0.041(3) C55 0.077(3) 0.159(5) 0.116(4) -0.037(3) 0.004(2) -0.014(3) C56 0.107(4) 0.136(5) 0.250(8) -0.089(5) -0.064(5) 0.012(3) C57 0.075(3) 0.161(6) 0.350(12) -0.135(7) 0.021(5) -0.037(3) C58 0.115(4) 0.083(3) 0.141(4) 0.004(3) -0.047(3) -0.021(3) C36A 0.032(4) 0.062(6) 0.039(5) -0.004(4) 0.000(4) -0.015(4) C37A 0.062(7) 0.069(8) 0.060(7) 0.002(6) 0.020(6) -0.018(6) C38A 0.085(7) 0.104(8) 0.072(7) 0.022(7) 0.010(7) -0.028(7) C39A 0.135(9) 0.107(8) 0.094(8) 0.017(8) 0.021(8) -0.002(8) C40A 0.178(13) 0.130(13) 0.112(12) -0.002(12) 0.036(12) 0.001(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C20 90.87(9) . 2_466 ? C21 S2 C24 91.93(9) . . ? C31 S3 C34 92.48(9) . . ? C41 S4 C44 92.42(10) . . ? C48 S5 C46 92.48(12) . . ? C6 Si1 C15A 105.3(6) . . ? C12 Si1 C6 109.51(13) . . ? C12 Si1 C9 101.4(4) . . ? C12 Si1 C15 112.0(3) . . ? C12 Si1 C15A 100.4(6) . . ? C9 Si1 C6 110.1(3) . . ? C15 Si1 C6 108.7(3) . . ? C15 Si1 C9 114.9(4) . . ? C9A Si1 C6 114.3(3) . . ? C9A Si1 C12 119.7(3) . . ? C9A Si1 C15A 105.6(6) . . ? C47 N1 C49 119.8(2) . . ? C48 N1 C47 117.23(19) . . ? C48 N1 C49 123.0(2) . . ? C2 C1 S1 125.84(15) . . ? C2 C1 C18 122.23(17) . 2_466 ? C18 C1 S1 111.84(13) 2_466 . ? C1 C2 C3 123.81(17) . . ? C1 C2 C18 116.28(17) . . ? C18 C2 C3 119.88(16) . . ? C4 C3 C2 121.60(18) . . ? C4 C3 C8 118.78(18) . . ? C8 C3 C2 119.57(18) . . ? C3 C4 H4 120.8 . . ? C3 C4 C5 118.4(2) . . ? C5 C4 H4 120.8 . . ? F1 C5 C4 116.4(2) . . ? F1 C5 C6 118.1(2) . . ? C6 C5 C4 125.5(2) . . ? C5 C6 Si1 124.09(18) . . ? C5 C6 C7 114.13(19) . . ? C7 C6 Si1 121.39(18) . . ? C6 C7 H7 118.8 . . ? C8 C7 C6 122.5(2) . . ? C8 C7 H7 118.8 . . ? C3 C8 H8 119.7 . . ? C7 C8 C3 120.6(2) . . ? C7 C8 H8 119.7 . . ? Si1 C12 H12A 108.1 . . ? Si1 C12 H12B 108.1 . . ? H12A C12 H12B 107.3 . . ? C13 C12 Si1 116.8(3) . . ? C13 C12 H12A 108.1 . . ? C13 C12 H12B 108.1 . . ? C12 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C12 C13 C14 113.7(4) . . ? H13A C13 H13B 107.7 . . ? C14 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C1 C18 C19 111.66(17) 2_466 . ? C2 C18 C1 121.46(16) . 2_466 ? C2 C18 C19 126.82(17) . . ? C18 C19 H19 123.8 . . ? C20 C19 C18 112.39(18) . . ? C20 C19 H19 123.8 . . ? C19 C20 S1 113.22(14) . 2_466 ? C19 C20 C21 125.84(18) . . ? C21 C20 S1 120.94(15) . 2_466 ? C20 C21 S2 118.92(15) . . ? C22 C21 S2 111.10(14) . . ? C22 C21 C20 129.98(18) . . ? C21 C22 H22 123.2 . . ? C21 C22 C23 113.64(18) . . ? C23 C22 H22 123.2 . . ? C22 C23 C25 123.42(18) . . ? C24 C23 C22 111.85(17) . . ? C24 C23 C25 124.73(17) . . ? C23 C24 S2 111.48(13) . . ? C23 C24 C31 131.58(18) . . ? C31 C24 S2 116.94(15) . . ? C23 C25 H25A 108.6 . . ? C23 C25 H25B 108.6 . . ? C23 C25 C26 114.81(16) . . ? H25A C25 H25B 107.5 . . ? C26 C25 H25A 108.6 . . ? C26 C25 H25B 108.6 . . ? C25 C26 H26A 109.2 . . ? C25 C26 H26B 109.2 . . ? C25 C26 C27 111.93(17) . . ? H26A C26 H26B 107.9 . . ? C27 C26 H26A 109.2 . . ? C27 C26 H26B 109.2 . . ? C26 C27 H27A 108.8 . . ? C26 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? C28 C27 C26 113.66(19) . . ? C28 C27 H27A 108.8 . . ? C28 C27 H27B 108.8 . . ? C27 C28 H28A 108.7 . . ? C27 C28 H28B 108.7 . . ? C27 C28 C29 114.1(2) . . ? H28A C28 H28B 107.6 . . ? C29 C28 H28A 108.7 . . ? C29 C28 H28B 108.7 . . ? C28 C29 H29A 108.9 . . ? C28 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? C30 C29 C28 113.3(3) . . ? C30 C29 H29A 108.9 . . ? C30 C29 H29B 108.9 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C24 C31 S3 123.51(16) . . ? C32 C31 S3 109.90(14) . . ? C32 C31 C24 126.56(18) . . ? C31 C32 H32 122.4 . . ? C31 C32 C33 115.10(18) . . ? C33 C32 H32 122.4 . . ? C32 C33 C35 124.15(19) . . ? C34 C33 C32 111.16(18) . . ? C34 C33 C35 124.64(18) . . ? C33 C34 S3 111.33(14) . . ? C33 C34 C41 130.45(19) . . ? C41 C34 S3 118.09(16) . . ? C33 C35 H35A 108.2 . . ? C33 C35 H35B 108.2 . . ? C33 C35 H35C 105.7 . . ? C33 C35 H35D 105.7 . . ? H35A C35 H35B 107.4 . . ? H35C C35 H35D 106.1 . . ? C36 C35 C33 116.18(19) . . ? C36 C35 H35A 108.2 . . ? C36 C35 H35B 108.2 . . ? C36A C35 C33 126.6(5) . . ? C36A C35 H35C 105.7 . . ? C36A C35 H35D 105.7 . . ? C35 C36 H36A 108.9 . . ? C35 C36 H36B 108.9 . . ? C35 C36 C37 113.3(2) . . ? H36A C36 H36B 107.7 . . ? C37 C36 H36A 108.9 . . ? C37 C36 H36B 108.9 . . ? C36 C37 H37A 108.8 . . ? C36 C37 H37B 108.8 . . ? H37A C37 H37B 107.7 . . ? C38 C37 C36 113.7(3) . . ? C38 C37 H37A 108.8 . . ? C38 C37 H37B 108.8 . . ? C37 C38 H38A 108.6 . . ? C37 C38 H38B 108.6 . . ? C37 C38 C39 114.5(3) . . ? H38A C38 H38B 107.6 . . ? C39 C38 H38A 108.6 . . ? C39 C38 H38B 108.6 . . ? C38 C39 H39A 109.1 . . ? C38 C39 H39B 109.1 . . ? H39A C39 H39B 107.8 . . ? C40 C39 C38 112.5(4) . . ? C40 C39 H39A 109.1 . . ? C40 C39 H39B 109.1 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C34 C41 S4 123.54(17) . . ? C42 C41 S4 110.28(15) . . ? C42 C41 C34 126.1(2) . . ? C41 C42 H42 123.3 . . ? C41 C42 C43 113.4(2) . . ? C43 C42 H42 123.3 . . ? C42 C43 H43 123.2 . . ? C44 C43 C42 113.6(2) . . ? C44 C43 H43 123.2 . . ? C43 C44 S4 110.32(15) . . ? C43 C44 C45 125.4(2) . . ? C45 C44 S4 124.23(17) . . ? C44 C45 H45 115.5 . . ? C46 C45 C44 129.0(2) . . ? C46 C45 H45 115.5 . . ? C45 C46 S5 128.72(16) . . ? C45 C46 C47 121.3(2) . . ? C47 C46 S5 110.00(16) . . ? O1 C47 N1 123.8(2) . . ? O1 C47 C46 126.6(2) . . ? N1 C47 C46 109.5(2) . . ? S6 C48 S5 122.16(17) . . ? N1 C48 S5 110.73(18) . . ? N1 C48 S6 127.11(19) . . ? N1 C49 H49A 109.4 . . ? N1 C49 H49B 109.4 . . ? N1 C49 C50 111.1(2) . . ? H49A C49 H49B 108.0 . . ? C50 C49 H49A 109.4 . . ? C50 C49 H49B 109.4 . . ? C49 C50 H50A 109.4 . . ? C49 C50 H50B 109.4 . . ? C49 C50 C51 111.3(2) . . ? H50A C50 H50B 108.0 . . ? C51 C50 H50A 109.4 . . ? C51 C50 H50B 109.4 . . ? C50 C51 H51A 108.8 . . ? C50 C51 H51B 108.8 . . ? H51A C51 H51B 107.7 . . ? C52 C51 C50 113.9(3) . . ? C52 C51 H51A 108.8 . . ? C52 C51 H51B 108.8 . . ? C51 C52 H52A 107.5 . . ? C51 C52 H52B 107.5 . . ? C51 C52 H52C 110.5 . . ? C51 C52 H52D 110.5 . . ? C51 C52 C53 119.1(4) . . ? C51 C52 C53A 106.0(5) . . ? H52A C52 H52B 107.0 . . ? H52C C52 H52D 108.7 . . ? C53 C52 H52A 107.5 . . ? C53 C52 H52B 107.5 . . ? C53A C52 H52C 110.5 . . ? C53A C52 H52D 110.5 . . ? Si1 C9 H9A 107.0 . . ? Si1 C9 H9B 107.0 . . ? H9A C9 H9B 106.7 . . ? C10 C9 Si1 121.3(8) . . ? C10 C9 H9A 107.0 . . ? C10 C9 H9B 107.0 . . ? C9 C10 H10A 107.4 . . ? C9 C10 H10B 107.4 . . ? C9 C10 C11 119.9(10) . . ? H10A C10 H10B 106.9 . . ? C11 C10 H10A 107.4 . . ? C11 C10 H10B 107.4 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si1 C15 H15A 107.5 . . ? Si1 C15 H15B 107.5 . . ? H15A C15 H15B 107.0 . . ? C16 C15 Si1 119.4(5) . . ? C16 C15 H15A 107.5 . . ? C16 C15 H15B 107.5 . . ? C15 C16 H16A 108.3 . . ? C15 C16 H16B 108.3 . . ? H16A C16 H16B 107.4 . . ? C17 C16 C15 115.9(7) . . ? C17 C16 H16A 108.3 . . ? C17 C16 H16B 108.3 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C52 C53 H53A 109.4 . . ? C52 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C54 C53 C52 111.1(6) . . ? C54 C53 H53A 109.4 . . ? C54 C53 H53B 109.4 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si1 C9A H9AA 105.4 . . ? Si1 C9A H9AB 105.4 . . ? H9AA C9A H9AB 106.0 . . ? C10A C9A Si1 127.5(9) . . ? C10A C9A H9AA 105.4 . . ? C10A C9A H9AB 105.4 . . ? C9A C10A H10C 106.5 . . ? C9A C10A H10D 106.5 . . ? C9A C10A C11A 123.4(11) . . ? H10C C10A H10D 106.5 . . ? C11A C10A H10C 106.5 . . ? C11A C10A H10D 106.5 . . ? C10A C11A H11D 109.5 . . ? C10A C11A H11E 109.5 . . ? C10A C11A H11F 109.5 . . ? H11D C11A H11E 109.5 . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.5 . . ? Si1 C15A H15C 108.4 . . ? Si1 C15A H15D 108.4 . . ? H15C C15A H15D 107.4 . . ? C16A C15A Si1 115.6(11) . . ? C16A C15A H15C 108.4 . . ? C16A C15A H15D 108.4 . . ? C15A C16A H16C 108.0 . . ? C15A C16A H16D 108.0 . . ? H16C C16A H16D 107.2 . . ? C17A C16A C15A 117.3(14) . . ? C17A C16A H16C 108.0 . . ? C17A C16A H16D 108.0 . . ? C16A C17A H17D 109.5 . . ? C16A C17A H17E 109.5 . . ? C16A C17A H17F 109.5 . . ? H17D C17A H17E 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C52 C53A H53C 110.9 . . ? C52 C53A H53D 110.9 . . ? H53C C53A H53D 108.9 . . ? C54A C53A C52 104.2(7) . . ? C54A C53A H53C 110.9 . . ? C54A C53A H53D 110.9 . . ? C53A C54A H54D 109.5 . . ? C53A C54A H54E 109.5 . . ? C53A C54A H54F 109.5 . . ? H54D C54A H54E 109.5 . . ? H54D C54A H54F 109.5 . . ? H54E C54A H54F 109.5 . . ? C57 O2 C58 110.0(4) . . ? H55A C55 H55B 109.0 . . ? C56 C55 H55A 111.0 . . ? C56 C55 H55B 111.0 . . ? C56 C55 C58 103.6(4) . . ? C58 C55 H55A 111.0 . . ? C58 C55 H55B 111.0 . . ? C55 C56 H56A 110.0 . . ? C55 C56 H56B 110.0 . . ? H56A C56 H56B 108.4 . . ? C57 C56 C55 108.4(5) . . ? C57 C56 H56A 110.0 . . ? C57 C56 H56B 110.0 . . ? O2 C57 C56 112.2(5) . . ? O2 C57 H57A 109.2 . . ? O2 C57 H57B 109.2 . . ? C56 C57 H57A 109.2 . . ? C56 C57 H57B 109.2 . . ? H57A C57 H57B 107.9 . . ? O2 C58 C55 103.4(4) . . ? O2 C58 H58A 111.1 . . ? O2 C58 H58B 111.1 . . ? C55 C58 H58A 111.1 . . ? C55 C58 H58B 111.1 . . ? H58A C58 H58B 109.0 . . ? C35 C36A H36C 106.7 . . ? C35 C36A H36D 106.7 . . ? C35 C36A C37A 122.5(10) . . ? H36C C36A H36D 106.6 . . ? C37A C36A H36C 106.7 . . ? C37A C36A H36D 106.7 . . ? C36A C37A H37C 108.9 . . ? C36A C37A H37D 108.9 . . ? C36A C37A C38A 113.3(13) . . ? H37C C37A H37D 107.7 . . ? C38A C37A H37C 108.9 . . ? C38A C37A H37D 108.9 . . ? C37A C38A H38C 110.1 . . ? C37A C38A H38D 110.1 . . ? C37A C38A C39A 108.2(15) . . ? H38C C38A H38D 108.4 . . ? C39A C38A H38C 110.1 . . ? C39A C38A H38D 110.1 . . ? C38A C39A H39C 109.7 . . ? C38A C39A H39D 109.7 . . ? H39C C39A H39D 108.2 . . ? C40A C39A C38A 109.7(18) . . ? C40A C39A H39C 109.7 . . ? C40A C39A H39D 109.7 . . ? C39A C40A H40D 109.5 . . ? C39A C40A H40E 109.5 . . ? C39A C40A H40F 109.5 . . ? H40D C40A H40E 109.5 . . ? H40D C40A H40F 109.5 . . ? H40E C40A H40F 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 S1 C1 1.7444(19) . ? S1 C20 1.7534(19) 2_466 ? S2 C21 1.724(2) . ? S2 C24 1.7334(19) . ? S3 C31 1.7275(19) . ? S3 C34 1.733(2) . ? S4 C41 1.728(2) . ? S4 C44 1.732(2) . ? S5 C46 1.748(2) . ? S5 C48 1.747(3) . ? S6 C48 1.634(3) . ? Si1 C6 1.890(2) . ? Si1 C12 1.852(4) . ? Si1 C9 1.883(9) . ? Si1 C15 1.874(6) . ? Si1 C9A 1.842(8) . ? Si1 C15A 1.927(13) . ? F1 C5 1.367(3) . ? O1 C47 1.202(3) . ? N1 C47 1.400(3) . ? N1 C48 1.360(3) . ? N1 C49 1.485(3) . ? C1 C2 1.394(2) . ? C1 C18 1.420(3) 2_466 ? C2 C3 1.488(3) . ? C2 C18 1.406(3) . ? C3 C4 1.381(3) . ? C3 C8 1.395(3) . ? C4 H4 0.9500 . ? C4 C5 1.385(3) . ? C5 C6 1.381(3) . ? C6 C7 1.402(3) . ? C7 H7 0.9500 . ? C7 C8 1.384(3) . ? C8 H8 0.9500 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.504(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.522(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C18 C19 1.445(2) . ? C19 H19 0.9500 . ? C19 C20 1.371(3) . ? C20 C21 1.451(2) . ? C21 C22 1.372(3) . ? C22 H22 0.9500 . ? C22 C23 1.422(3) . ? C23 C24 1.380(3) . ? C23 C25 1.518(3) . ? C24 C31 1.453(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C26 1.521(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.524(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.515(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.524(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.521(4) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.373(3) . ? C32 H32 0.9500 . ? C32 C33 1.416(3) . ? C33 C34 1.387(3) . ? C33 C35 1.495(3) . ? C34 C41 1.455(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C35 H35C 0.9900 . ? C35 H35D 0.9900 . ? C35 C36 1.480(3) . ? C35 C36A 1.356(9) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.522(4) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C38 1.513(5) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C39 1.521(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C40 1.506(6) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.382(3) . ? C42 H42 0.9500 . ? C42 C43 1.400(3) . ? C43 H43 0.9500 . ? C43 C44 1.375(3) . ? C44 C45 1.437(3) . ? C45 H45 0.9500 . ? C45 C46 1.348(3) . ? C46 C47 1.480(3) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C49 C50 1.512(4) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C50 C51 1.537(4) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C51 C52 1.496(5) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C52 H52C 0.9900 . ? C52 H52D 0.9900 . ? C52 C53 1.559(7) . ? C52 C53A 1.558(9) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.475(8) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.505(8) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.530(10) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.531(11) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C53 C54 1.451(9) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C9A H9AA 0.9900 . ? C9A H9AB 0.9900 . ? C9A C10A 1.280(11) . ? C10A H10C 0.9900 . ? C10A H10D 0.9900 . ? C10A C11A 1.522(8) . ? C11A H11D 0.9800 . ? C11A H11E 0.9800 . ? C11A H11F 0.9800 . ? C15A H15C 0.9900 . ? C15A H15D 0.9900 . ? C15A C16A 1.499(16) . ? C16A H16C 0.9900 . ? C16A H16D 0.9900 . ? C16A C17A 1.455(14) . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? C53A H53C 0.9900 . ? C53A H53D 0.9900 . ? C53A C54A 1.442(11) . ? C54A H54D 0.9800 . ? C54A H54E 0.9800 . ? C54A H54F 0.9800 . ? O2 C57 1.271(7) . ? O2 C58 1.437(6) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C56 1.405(6) . ? C55 C58 1.492(6) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C56 C57 1.362(7) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C36A H36C 0.9900 . ? C36A H36D 0.9900 . ? C36A C37A 1.524(13) . ? C37A H37C 0.9900 . ? C37A H37D 0.9900 . ? C37A C38A 1.528(16) . ? C38A H38C 0.9900 . ? C38A H38D 0.9900 . ? C38A C39A 1.521(17) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C39A C40A 1.457(18) . ? C40A H40D 0.9800 . ? C40A H40E 0.9800 . ? C40A H40F 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 S1 C1 C2 C3 0.0(3) . . . . ? S1 C1 C2 C18 -178.29(16) . . . . ? S1 C20 C21 S2 -170.22(12) 2_466 . . . ? S1 C20 C21 C22 10.8(3) 2_466 . . . ? S2 C21 C22 C23 -0.3(2) . . . . ? S2 C24 C31 S3 -173.26(11) . . . . ? S2 C24 C31 C32 4.3(3) . . . . ? S3 C31 C32 C33 -0.1(2) . . . . ? S3 C34 C41 S4 179.95(12) . . . . ? S3 C34 C41 C42 -2.9(3) . . . . ? S4 C41 C42 C43 -0.3(3) . . . . ? S4 C44 C45 C46 -4.1(4) . . . . ? S5 C46 C47 O1 -178.3(2) . . . . ? S5 C46 C47 N1 0.8(2) . . . . ? Si1 C6 C7 C8 170.53(18) . . . . ? Si1 C12 C13 C14 -178.9(3) . . . . ? Si1 C9 C10 C11 -160.8(11) . . . . ? Si1 C15 C16 C17 -68.5(8) . . . . ? Si1 C9A C10A C11A -168.0(7) . . . . ? Si1 C15A C16A C17A 166.6(12) . . . . ? F1 C5 C6 Si1 7.1(3) . . . . ? F1 C5 C6 C7 180.0(2) . . . . ? N1 C49 C50 C51 178.3(3) . . . . ? C1 C2 C3 C4 58.0(3) . . . . ? C1 C2 C3 C8 -124.7(2) . . . . ? C1 C2 C18 C1 1.9(3) . . . 2_466 ? C1 C2 C18 C19 -175.2(2) . . . . ? C1 C18 C19 C20 0.9(3) 2_466 . . . ? C2 C3 C4 C5 175.07(19) . . . . ? C2 C3 C8 C7 -176.08(19) . . . . ? C2 C18 C19 C20 178.2(2) . . . . ? C3 C2 C18 C1 -176.47(19) . . . 2_466 ? C3 C2 C18 C19 6.5(3) . . . . ? C3 C4 C5 F1 -177.6(2) . . . . ? C3 C4 C5 C6 0.8(4) . . . . ? C4 C3 C8 C7 1.3(3) . . . . ? C4 C5 C6 Si1 -171.31(19) . . . . ? C4 C5 C6 C7 1.6(4) . . . . ? C5 C6 C7 C8 -2.6(3) . . . . ? C6 Si1 C12 C13 66.5(3) . . . . ? C6 Si1 C9 C10 153.5(10) . . . . ? C6 Si1 C15 C16 75.1(7) . . . . ? C6 Si1 C9A C10A -57.4(10) . . . . ? C6 C7 C8 C3 1.3(3) . . . . ? C8 C3 C4 C5 -2.2(3) . . . . ? C12 Si1 C6 C5 -168.2(2) . . . . ? C12 Si1 C6 C7 19.4(3) . . . . ? C12 Si1 C9 C10 -90.6(11) . . . . ? C12 Si1 C15 C16 -46.0(7) . . . . ? C12 Si1 C9A C10A 75.4(10) . . . . ? C18 C1 C2 C3 176.38(19) 2_466 . . . ? C18 C1 C2 C18 -1.9(3) 2_466 . . . ? C18 C2 C3 C4 -123.8(2) . . . . ? C18 C2 C3 C8 53.5(3) . . . . ? C18 C19 C20 S1 -0.1(2) . . . 2_466 ? C18 C19 C20 C21 -179.7(2) . . . . ? C19 C20 C21 S2 9.4(3) . . . . ? C19 C20 C21 C22 -169.5(2) . . . . ? C20 S1 C1 C2 175.6(2) 2_466 . . . ? C20 S1 C1 C18 -1.15(17) 2_466 . . 2_466 ? C20 C21 C22 C23 178.7(2) . . . . ? C21 S2 C24 C23 0.23(17) . . . . ? C21 S2 C24 C31 -179.74(17) . . . . ? C21 C22 C23 C24 0.5(3) . . . . ? C21 C22 C23 C25 -179.59(19) . . . . ? C22 C23 C24 S2 -0.5(2) . . . . ? C22 C23 C24 C31 179.5(2) . . . . ? C22 C23 C25 C26 -6.4(3) . . . . ? C23 C24 C31 S3 6.8(3) . . . . ? C23 C24 C31 C32 -175.7(2) . . . . ? C23 C25 C26 C27 -172.36(19) . . . . ? C24 S2 C21 C20 -179.06(18) . . . . ? C24 S2 C21 C22 0.07(17) . . . . ? C24 C23 C25 C26 173.5(2) . . . . ? C24 C31 C32 C33 -177.9(2) . . . . ? C25 C23 C24 S2 179.65(17) . . . . ? C25 C23 C24 C31 -0.4(4) . . . . ? C25 C26 C27 C28 178.2(2) . . . . ? C26 C27 C28 C29 179.4(2) . . . . ? C27 C28 C29 C30 179.0(3) . . . . ? C31 S3 C34 C33 -1.51(17) . . . . ? C31 S3 C34 C41 174.94(17) . . . . ? C31 C32 C33 C34 -1.1(3) . . . . ? C31 C32 C33 C35 176.3(2) . . . . ? C32 C33 C34 S3 1.7(2) . . . . ? C32 C33 C34 C41 -174.2(2) . . . . ? C32 C33 C35 C36 -19.8(4) . . . . ? C32 C33 C35 C36A -76.0(7) . . . . ? C33 C34 C41 S4 -4.4(3) . . . . ? C33 C34 C41 C42 172.7(2) . . . . ? C33 C35 C36 C37 -172.7(3) . . . . ? C33 C35 C36A C37A 166.2(10) . . . . ? C34 S3 C31 C24 178.79(18) . . . . ? C34 S3 C31 C32 0.88(17) . . . . ? C34 C33 C35 C36 157.2(2) . . . . ? C34 C33 C35 C36A 101.0(6) . . . . ? C34 C41 C42 C43 -177.7(2) . . . . ? C35 C33 C34 S3 -175.65(18) . . . . ? C35 C33 C34 C41 8.5(4) . . . . ? C35 C36 C37 C38 60.7(4) . . . . ? C35 C36A C37A C38A 162.3(12) . . . . ? C36 C37 C38 C39 171.7(3) . . . . ? C37 C38 C39 C40 171.4(5) . . . . ? C41 S4 C44 C43 -0.54(19) . . . . ? C41 S4 C44 C45 178.7(2) . . . . ? C41 C42 C43 C44 -0.2(3) . . . . ? C42 C43 C44 S4 0.5(3) . . . . ? C42 C43 C44 C45 -178.7(2) . . . . ? C43 C44 C45 C46 175.1(2) . . . . ? C44 S4 C41 C34 177.97(19) . . . . ? C44 S4 C41 C42 0.46(19) . . . . ? C44 C45 C46 S5 -0.8(4) . . . . ? C44 C45 C46 C47 179.9(2) . . . . ? C45 C46 C47 O1 1.1(4) . . . . ? C45 C46 C47 N1 -179.8(2) . . . . ? C46 S5 C48 S6 178.88(18) . . . . ? C46 S5 C48 N1 -0.93(19) . . . . ? C47 N1 C48 S5 1.7(3) . . . . ? C47 N1 C48 S6 -178.13(19) . . . . ? C47 N1 C49 C50 94.0(3) . . . . ? C48 S5 C46 C45 -179.3(2) . . . . ? C48 S5 C46 C47 0.05(17) . . . . ? C48 N1 C47 O1 177.6(2) . . . . ? C48 N1 C47 C46 -1.6(3) . . . . ? C48 N1 C49 C50 -86.7(3) . . . . ? C49 N1 C47 O1 -3.1(3) . . . . ? C49 N1 C47 C46 177.71(19) . . . . ? C49 N1 C48 S5 -177.63(18) . . . . ? C49 N1 C48 S6 2.6(4) . . . . ? C49 C50 C51 C52 66.2(4) . . . . ? C50 C51 C52 C53 160.9(5) . . . . ? C50 C51 C52 C53A -177.3(5) . . . . ? C51 C52 C53 C54 56.1(9) . . . . ? C51 C52 C53A C54A -168.0(7) . . . . ? C9 Si1 C6 C5 -57.5(5) . . . . ? C9 Si1 C6 C7 130.1(5) . . . . ? C9 Si1 C12 C13 -49.9(4) . . . . ? C9 Si1 C15 C16 -161.0(7) . . . . ? C15 Si1 C6 C5 69.2(4) . . . . ? C15 Si1 C6 C7 -103.2(3) . . . . ? C15 Si1 C12 C13 -172.9(4) . . . . ? C15 Si1 C9 C10 30.3(12) . . . . ? C9A Si1 C6 C5 -30.7(4) . . . . ? C9A Si1 C6 C7 156.9(4) . . . . ? C9A Si1 C12 C13 -68.3(5) . . . . ? C15A Si1 C6 C5 84.7(6) . . . . ? C15A Si1 C6 C7 -87.7(6) . . . . ? C15A Si1 C12 C13 176.9(6) . . . . ? C15A Si1 C9A C10A -172.6(11) . . . . ? C55 C56 C57 O2 9.3(11) . . . . ? C56 C55 C58 O2 14.4(6) . . . . ? C57 O2 C58 C55 -9.8(8) . . . . ? C58 O2 C57 C56 0.8(11) . . . . ? C58 C55 C56 C57 -14.6(8) . . . . ? C36A C37A C38A C39A -84(2) . . . . ? C37A C38A C39A C40A 171(2) . . . . ?