#------------------------------------------------------------------------------ #$Date: 2024-07-09 01:22:16 +0300 (Tue, 09 Jul 2024) $ #$Revision: 293309 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572117.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_1572117 loop_ _publ_author_name 'Minko, Yury' 'Fetrow, Taylor V.' 'Sharma, Shikha' 'Cashman, Brenna K.' 'Tondreau, Aaron M.' _publ_section_title ; Flexible interactions of the rare-earth elements Y, La, and Lu with phosphorus in metallacyclohexane rings ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02077D _journal_year 2024 _chemical_formula_moiety '2(C43 H62 N2 O P Y), 1.5(C4 H10 O)' _chemical_formula_sum 'C92 H139 N4 O3.5 P2 Y2' _chemical_formula_weight 1596.82 _chemical_properties_physical Air-sensitive,Moisture-sensitive _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 2021-09-27 _audit_creation_method ; Olex2 1.2 (compiled Apr 3 2018 11:26:26 for OlexSys, GUI svn.r5486) ; _audit_update_record ; 2024-01-24 deposited with the CCDC. 2024-06-20 downloaded from the CCDC. ; _cell_angle_alpha 98.801(3) _cell_angle_beta 105.570(3) _cell_angle_gamma 99.416(3) _cell_formula_units_Z 2 _cell_length_a 12.7857(14) _cell_length_b 18.839(2) _cell_length_c 19.534(2) _cell_measurement_reflns_used 9636 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 30.47 _cell_measurement_theta_min 2.35 _cell_volume 4374.4(8) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_unetI/netI 0.0267 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 74818 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.284 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.406 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016) was used for absorption correction. wR2(int) was 0.0471 before and 0.0391 after correction. The Ratio of minimum to maximum transmission is 0.9035. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.212 _exptl_crystal_description block _exptl_crystal_F_000 1710 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.628 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.048 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1002 _refine_ls_number_reflns 21611 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0279 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.2988P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0659 _refine_ls_wR_factor_ref 0.0683 _reflns_Friedel_coverage 0.000 _reflns_number_gt 19157 _reflns_number_total 21611 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02077d2.cif _cod_data_source_block BiAMPYInd_Ether _cod_original_cell_volume 4374.2(9) _cod_original_formula_sum 'C92 H139 N4 O3.50 P2 Y2' _cod_database_code 1572117 _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 0.884 _shelx_estimated_absorpt_t_min 0.817 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(1) Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1) Fixed Sof: C91(0.5) H91A(0.5) H91B(0.5) C91A(0.5) H91C(0.5) H91D(0.5) C92A(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C92(0.5) H92D(0.5) H92E(0.5) H92F(0.5) 3.a Ternary CH refined with riding coordinates: C28(H28), C31(H31), C74(H74), C71(H71) 3.b Secondary CH2 refined with riding coordinates: C42(H42A,H42B), C01L(H01A,H01B), C44(H44A,H44B), C1(H1A,H1B), C43(H43A,H43B), C40(H40A,H40B), C41(H41A,H41B), C86(H86A,H86B), C83(H83A,H83B), C85(H85A,H85B), C45(H45A,H45B), C84(H84A,H84B), C87(H87A,H87B), C91(H91A,H91B), C91A(H91C, H91D), C89(H89A,H89B), C89A(H89C,H89D) 3.c Aromatic/amide H refined with riding coordinates: C78(H78), C66(H66), C35(H35), C20(H20), C18(H18), C16(H16), C79(H79), C36(H36), C51(H51), C53(H53), C8(H8), C61(H61), C10(H10), C63(H63), C59(H59), C23(H23), C55(H55), C12(H12) 3.d Idealised Me refined as rotating group: C73(H73A,H73B,H73C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C82(H82A,H82B, H82C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C49(H49A,H49B, H49C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C), C22(H22A,H22B,H22C), C32(H32A, H32B,H32C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C), C4(H4A,H4B,H4C), C56(H56A,H56B,H56C), C30(H30A,H30B,H30C), C75(H75A,H75B,H75C), C48(H48A,H48B, H48C), C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C29(H29A,H29B,H29C), C65(H65A, H65B,H65C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C), C13(H13A,H13B,H13C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92A(H92A,H92B,H92C), C92(H92D,H92E, H92F), C90A(H90D,H90E,H90F) ; _shelx_res_file ; TITL dq1550_0m_a.res in P-1 dq1550_0m.res created by SHELXL-2018/3 at 10:57:33 on 27-Sep-2021 REM Old TITL REM SHELXT solution in P-1: R1 0.089, Rweak 0.008, Alpha 0.051 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: Y4 O4 C191 N6 P4 CELL 0.71073 12.7857 18.8387 19.5337 98.801 105.57 99.416 ZERR 2 0.0014 0.0022 0.0022 0.003 0.003 0.003 LATT 1 SFAC C H N O P Y UNIT 184 278 8 7 4 4 L.S. 12 PLAN 12 SIZE 0.15 0.09 0.09 TEMP -173.15 list 4 fmap 2 acta SHEL 999 0.75 OMIT -1 1 1 OMIT 0 0 2 OMIT 0 2 1 OMIT 1 1 0 OMIT -1 -1 2 OMIT 0 -2 1 OMIT 1 -1 1 OMIT -1 2 0 OMIT -1 -1 1 OMIT 0 2 0 OMIT 1 0 0 OMIT -1 0 1 OMIT 0 1 1 OMIT -1 1 0 REM REM REM WGHT 0.028700 2.298800 FVAR 0.49310 0.76311 Y1 6 0.965234 0.622677 0.262741 11.00000 0.01235 0.01071 = 0.01120 0.00200 0.00407 0.00124 Y2 6 0.351635 0.166230 0.234016 11.00000 0.01217 0.01109 = 0.01279 0.00169 0.00411 0.00186 P1 5 0.943395 0.643796 0.115961 11.00000 0.01587 0.01170 = 0.01154 0.00321 0.00488 0.00307 P2 5 0.454355 0.253821 0.380402 11.00000 0.01257 0.01349 = 0.01369 0.00053 0.00464 0.00030 O1 4 0.828131 0.589231 0.317169 11.00000 0.01462 0.01802 = 0.01565 0.00449 0.00600 0.00159 O2 4 0.332457 0.043619 0.179862 11.00000 0.02177 0.01276 = 0.01729 0.00231 0.00365 0.00448 N1 3 0.871998 0.706702 0.220819 11.00000 0.01916 0.01363 = 0.01412 0.00284 0.00771 0.00471 N3 3 0.535857 0.177852 0.288039 11.00000 0.01479 0.01542 = 0.01543 0.00072 0.00553 0.00344 N2 3 0.875777 0.528832 0.167341 11.00000 0.01728 0.01152 = 0.01241 0.00281 0.00493 0.00173 C19 1 0.816076 0.361615 0.238848 11.00000 0.01701 0.01740 = 0.02602 0.00884 0.01230 0.00628 N4 3 0.297873 0.132192 0.326911 11.00000 0.01710 0.01614 = 0.01459 -0.00017 0.00517 -0.00362 C77 1 0.093309 0.136274 0.077684 11.00000 0.01390 0.01409 = 0.01857 0.00467 0.00329 0.00305 C54 1 0.667073 0.092920 0.158842 11.00000 0.02692 0.01431 = 0.02294 0.00336 0.01341 0.00398 C25 1 1.133323 0.678774 0.387381 11.00000 0.01320 0.01283 = 0.01392 0.00108 0.00089 0.00081 C24 1 1.159888 0.715609 0.333135 11.00000 0.01420 0.01278 = 0.01540 0.00167 0.00317 0.00041 C78 1 0.105331 0.100570 0.014525 11.00000 0.01852 0.01829 = 0.01800 0.00216 0.00197 0.00276 AFIX 43 H78 2 0.044365 0.064416 -0.017949 11.00000 -1.20000 AFIX 0 C66 1 0.301971 0.291802 0.206321 11.00000 0.01368 0.01148 = 0.01967 0.00310 0.00451 0.00290 AFIX 43 H66 2 0.329813 0.332906 0.245881 11.00000 -1.20000 AFIX 0 C34 1 1.109931 0.704695 0.453498 11.00000 0.01707 0.01845 = 0.01382 -0.00044 0.00164 0.00129 C68 1 0.287915 0.208824 0.104633 11.00000 0.01265 0.01533 = 0.01657 0.00673 0.00462 0.00382 C73 1 0.045752 0.311025 0.191201 11.00000 0.02364 0.03255 = 0.03188 0.00633 0.01198 0.01556 AFIX 137 H73A 2 0.097682 0.357215 0.195884 11.00000 -1.50000 H73B 2 -0.009805 0.320772 0.215493 11.00000 -1.50000 H73C 2 0.008446 0.289405 0.139653 11.00000 -1.50000 AFIX 0 C3 1 0.956161 0.664070 0.028053 11.00000 0.01949 0.01469 = 0.01378 0.00500 0.00714 0.00506 C37 1 1.122075 0.552471 0.415337 11.00000 0.01438 0.01624 = 0.01891 0.00587 0.00013 0.00084 O4 4 1.500000 1.000000 0.500000 10.50000 0.04541 0.15352 = 0.03113 0.00767 0.00420 0.05089 C46 1 0.512426 0.322996 0.467545 11.00000 0.01642 0.01601 = 0.01723 -0.00169 0.00490 -0.00064 C67 1 0.360169 0.271204 0.157128 11.00000 0.01291 0.01326 = 0.01925 0.00579 0.00539 0.00269 C35 1 1.096474 0.655541 0.497009 11.00000 0.02268 0.02508 = 0.01326 0.00231 0.00404 0.00301 AFIX 43 H35 2 1.082366 0.672087 0.541437 11.00000 -1.20000 AFIX 0 C80 1 0.296515 0.167305 0.039126 11.00000 0.01907 0.02023 = 0.01749 0.00788 0.00826 0.00828 C20 1 0.852700 0.433360 0.233927 11.00000 0.01740 0.01301 = 0.01890 0.00340 0.00820 0.00445 AFIX 43 H20 2 0.890360 0.468940 0.277380 11.00000 -1.20000 AFIX 0 C18 1 0.763349 0.308269 0.175353 11.00000 0.01831 0.01293 = 0.03369 0.00524 0.01339 0.00148 AFIX 43 H18 2 0.738586 0.258716 0.178117 11.00000 -1.20000 AFIX 0 C16 1 0.781299 0.401028 0.103906 11.00000 0.01544 0.01646 = 0.01837 0.00201 0.00709 0.00149 AFIX 43 H16 2 0.766996 0.413919 0.057630 11.00000 -1.20000 AFIX 0 C79 1 0.205376 0.115564 -0.004185 11.00000 0.02319 0.02234 = 0.01489 0.00244 0.00540 0.00723 AFIX 43 H79 2 0.209184 0.088670 -0.048424 11.00000 -1.20000 AFIX 0 C28 1 1.196659 0.524967 0.263242 11.00000 0.01757 0.01367 = 0.02246 -0.00008 0.00569 0.00304 AFIX 13 H28 2 1.148453 0.480345 0.269264 11.00000 -1.20000 AFIX 0 C31 1 1.173082 0.796993 0.330709 11.00000 0.01917 0.01113 = 0.01945 0.00205 0.00545 0.00086 AFIX 13 H31 2 1.115263 0.815952 0.349463 11.00000 -1.20000 AFIX 0 C36 1 1.102751 0.581191 0.478405 11.00000 0.01995 0.02297 = 0.01805 0.00960 0.00274 0.00193 AFIX 43 H36 2 1.093166 0.549843 0.511002 11.00000 -1.20000 AFIX 0 C69 1 0.185432 0.192238 0.124593 11.00000 0.01295 0.01312 = 0.01644 0.00517 0.00509 0.00388 C52 1 0.802575 0.126286 0.277803 11.00000 0.01841 0.01783 = 0.02967 0.00338 0.00930 0.00617 C51 1 0.724071 0.152506 0.306797 11.00000 0.01646 0.01715 = 0.02132 0.00119 0.00543 0.00421 AFIX 43 H51 2 0.743966 0.171772 0.357517 11.00000 -1.20000 AFIX 0 C33 1 1.287452 0.841264 0.379278 11.00000 0.02551 0.01435 = 0.03146 0.00177 0.00208 -0.00282 AFIX 137 H33A 2 1.299095 0.832650 0.428733 11.00000 -1.50000 H33B 2 1.291060 0.893757 0.380057 11.00000 -1.50000 H33C 2 1.345346 0.825697 0.360106 11.00000 -1.50000 AFIX 0 C62 1 0.049721 -0.019128 0.255411 11.00000 0.01587 0.01380 = 0.02405 -0.00045 0.00584 0.00215 C74 1 0.471536 0.315414 0.157970 11.00000 0.01344 0.01789 = 0.02601 0.00768 0.00729 0.00123 AFIX 13 H74 2 0.514859 0.280319 0.141349 11.00000 -1.20000 AFIX 0 C38 1 1.128123 0.472627 0.399466 11.00000 0.02631 0.01702 = 0.02686 0.00873 0.00452 0.00419 AFIX 137 H38A 2 1.202954 0.469022 0.397616 11.00000 -1.50000 H38B 2 1.073673 0.447937 0.352611 11.00000 -1.50000 H38C 2 1.111672 0.449020 0.437853 11.00000 -1.50000 AFIX 0 C82 1 -0.015955 0.117782 0.093542 11.00000 0.01371 0.02021 = 0.02443 0.00266 0.00424 -0.00030 AFIX 137 H82A 2 -0.048036 0.161539 0.096789 11.00000 -1.50000 H82B 2 -0.003594 0.101284 0.139716 11.00000 -1.50000 H82C 2 -0.067227 0.078507 0.054425 11.00000 -1.50000 AFIX 0 C21 1 0.835001 0.341172 0.312152 11.00000 0.02928 0.02089 = 0.03101 0.01480 0.01378 0.00717 AFIX 137 H21A 2 0.885170 0.306840 0.316703 11.00000 -1.50000 H21B 2 0.763795 0.317799 0.317053 11.00000 -1.50000 H21C 2 0.868344 0.385579 0.350377 11.00000 -1.50000 AFIX 0 C53 1 0.773868 0.097071 0.204218 11.00000 0.02419 0.01732 = 0.03145 0.00334 0.01645 0.00691 AFIX 43 H53 2 0.827323 0.079651 0.184337 11.00000 -1.20000 AFIX 0 C71 1 0.109848 0.257287 0.226549 11.00000 0.01445 0.01877 = 0.02087 0.00115 0.00749 0.00328 AFIX 13 H71 2 0.056328 0.209542 0.218569 11.00000 -1.20000 AFIX 0 C5 1 0.842226 0.659302 -0.025433 11.00000 0.02418 0.02706 = 0.01541 0.00888 0.00569 0.00957 AFIX 137 H5A 2 0.795969 0.610124 -0.033241 11.00000 -1.50000 H5B 2 0.851245 0.668531 -0.071770 11.00000 -1.50000 H5C 2 0.806367 0.696190 -0.005604 11.00000 -1.50000 AFIX 0 C6 1 1.016270 0.608912 -0.002841 11.00000 0.02760 0.02193 = 0.01912 0.00728 0.01297 0.01096 AFIX 137 H6A 2 1.085906 0.609464 0.033944 11.00000 -1.50000 H6B 2 1.032580 0.622569 -0.045912 11.00000 -1.50000 H6C 2 0.968725 0.559464 -0.016293 11.00000 -1.50000 AFIX 0 C8 1 0.768650 0.806798 0.223140 11.00000 0.01805 0.01484 = 0.02953 0.00505 0.01096 0.00308 AFIX 43 H8 2 0.753118 0.803697 0.172277 11.00000 -1.20000 AFIX 0 C49 1 0.416223 0.349876 0.488611 11.00000 0.02590 0.02977 = 0.02844 -0.00968 0.01171 0.00278 AFIX 137 H49A 2 0.371999 0.367899 0.448310 11.00000 -1.50000 H49B 2 0.446085 0.389787 0.531740 11.00000 -1.50000 H49C 2 0.369091 0.309123 0.499249 11.00000 -1.50000 AFIX 0 C70 1 0.196980 0.243681 0.189476 11.00000 0.01276 0.01332 = 0.01929 0.00385 0.00553 0.00367 C42 1 0.643854 0.567746 0.324073 11.00000 0.01976 0.03311 = 0.03405 0.00977 0.01392 0.00637 AFIX 23 H42A 2 0.569808 0.535307 0.298948 11.00000 -1.20000 H42B 2 0.634212 0.615637 0.347585 11.00000 -1.20000 AFIX 0 C47 1 0.587161 0.388371 0.453840 11.00000 0.02841 0.01838 = 0.02811 -0.00346 0.00951 -0.00516 AFIX 137 H47A 2 0.648866 0.372009 0.439923 11.00000 -1.50000 H47B 2 0.616693 0.426762 0.498227 11.00000 -1.50000 H47C 2 0.543655 0.408093 0.414618 11.00000 -1.50000 AFIX 0 C50 1 0.616302 0.151134 0.262857 11.00000 0.01598 0.01076 = 0.01907 0.00242 0.00699 0.00256 C61 1 0.038285 -0.040805 0.318693 11.00000 0.01826 0.01331 = 0.02933 0.00108 0.01207 -0.00001 AFIX 43 H61 2 -0.020877 -0.079952 0.315946 11.00000 -1.20000 AFIX 0 C17 1 0.747239 0.327820 0.108278 11.00000 0.01534 0.01499 = 0.02813 -0.00156 0.00934 -0.00016 C10 1 0.750104 0.862712 0.337469 11.00000 0.03223 0.01782 = 0.04418 -0.00110 0.02495 0.00601 AFIX 43 H10 2 0.725019 0.898703 0.364927 11.00000 -1.20000 AFIX 0 C01L 1 0.858727 0.549347 0.096495 11.00000 0.01879 0.01384 = 0.01242 0.00223 0.00478 0.00162 AFIX 23 H01A 2 0.779223 0.548322 0.073669 11.00000 -1.20000 H01B 2 0.883931 0.515355 0.063579 11.00000 -1.20000 AFIX 0 C39 1 1.105534 0.783500 0.478179 11.00000 0.03260 0.02051 = 0.01803 -0.00226 0.00788 0.00454 AFIX 137 H39A 2 1.179325 0.814950 0.488474 11.00000 -1.50000 H39B 2 1.082355 0.788422 0.522287 11.00000 -1.50000 H39C 2 1.052056 0.798472 0.439855 11.00000 -1.50000 AFIX 0 C22 1 0.694637 0.270169 0.039363 11.00000 0.03260 0.01848 = 0.03523 -0.00625 0.01147 -0.00670 AFIX 137 H22A 2 0.679499 0.221695 0.051487 11.00000 -1.50000 H22B 2 0.745396 0.270253 0.009643 11.00000 -1.50000 H22C 2 0.624815 0.281072 0.012149 11.00000 -1.50000 AFIX 0 C32 1 1.156832 0.810516 0.253795 11.00000 0.03135 0.01496 = 0.02282 0.00660 0.00953 0.00213 AFIX 137 H32A 2 1.211778 0.791424 0.233901 11.00000 -1.50000 H32B 2 1.166488 0.863442 0.255078 11.00000 -1.50000 H32C 2 1.081802 0.785361 0.223051 11.00000 -1.50000 AFIX 0 C63 1 0.136044 0.038220 0.259817 11.00000 0.01661 0.01579 = 0.01861 0.00187 0.00714 0.00124 AFIX 43 H63 2 0.143018 0.052679 0.216463 11.00000 -1.20000 AFIX 0 C57 1 0.635921 0.058640 0.079127 11.00000 0.03943 0.03024 = 0.02424 -0.00031 0.01607 0.01075 AFIX 137 H57A 2 0.692953 0.079911 0.058725 11.00000 -1.50000 H57B 2 0.564097 0.068313 0.053738 11.00000 -1.50000 H57C 2 0.630476 0.005426 0.073132 11.00000 -1.50000 AFIX 0 C26 1 1.139414 0.601682 0.368053 11.00000 0.01250 0.01282 = 0.01513 0.00191 0.00147 0.00089 C15 1 0.836191 0.455786 0.166577 11.00000 0.01247 0.01251 = 0.01829 0.00310 0.00735 0.00329 C64 1 -0.031528 -0.057372 0.182702 11.00000 0.02060 0.02039 = 0.02647 0.00015 0.00177 -0.00358 AFIX 137 H64A 2 -0.028515 -0.109505 0.173508 11.00000 -1.50000 H64B 2 -0.012159 -0.034672 0.144584 11.00000 -1.50000 H64C 2 -0.106811 -0.052841 0.182673 11.00000 -1.50000 AFIX 0 C59 1 0.199768 0.052467 0.389382 11.00000 0.02409 0.01858 = 0.01741 -0.00101 0.00910 -0.00290 AFIX 43 H59 2 0.250381 0.076567 0.435512 11.00000 -1.20000 AFIX 0 C4 1 1.028373 0.741809 0.043617 11.00000 0.03155 0.01858 = 0.02219 0.00684 0.01279 0.00088 AFIX 137 H4A 2 0.991234 0.777596 0.063864 11.00000 -1.50000 H4B 2 1.039248 0.753110 -0.001649 11.00000 -1.50000 H4C 2 1.100700 0.744310 0.078564 11.00000 -1.50000 AFIX 0 C9 1 0.731449 0.859268 0.263861 11.00000 0.02157 0.01497 = 0.04490 0.00517 0.01604 0.00523 C23 1 1.182910 0.662139 0.283377 11.00000 0.01233 0.01494 = 0.01604 0.00218 0.00389 0.00067 AFIX 43 H23 2 1.205154 0.671941 0.242497 11.00000 -1.20000 AFIX 0 C60 1 0.112893 -0.005402 0.385306 11.00000 0.02409 0.01452 = 0.02382 0.00205 0.01372 0.00133 C11 1 0.805363 0.813878 0.371759 11.00000 0.03067 0.01653 = 0.02973 -0.00153 0.01986 0.00033 C27 1 1.168757 0.592139 0.301922 11.00000 0.01234 0.01363 = 0.01637 0.00162 0.00280 0.00196 C56 1 0.917643 0.129954 0.327085 11.00000 0.02015 0.03878 = 0.03901 -0.00015 0.00693 0.01419 AFIX 137 H56A 2 0.951680 0.180952 0.352532 11.00000 -1.50000 H56B 2 0.963396 0.112182 0.298037 11.00000 -1.50000 H56C 2 0.912502 0.099108 0.362657 11.00000 -1.50000 AFIX 0 C55 1 0.590213 0.120020 0.188053 11.00000 0.01784 0.01615 = 0.01921 0.00280 0.00656 0.00281 AFIX 43 H55 2 0.517936 0.117599 0.156878 11.00000 -1.20000 AFIX 0 C30 1 1.318505 0.521641 0.297492 11.00000 0.02012 0.02372 = 0.03849 0.00053 0.00654 0.00964 AFIX 137 H30A 2 1.367598 0.563567 0.290077 11.00000 -1.50000 H30B 2 1.332907 0.475729 0.274568 11.00000 -1.50000 H30C 2 1.332675 0.523509 0.349662 11.00000 -1.50000 AFIX 0 C75 1 0.539490 0.359023 0.233762 11.00000 0.01616 0.02190 = 0.03413 0.00154 0.00756 -0.00169 AFIX 137 H75A 2 0.498618 0.394084 0.250884 11.00000 -1.50000 H75B 2 0.610909 0.385790 0.232028 11.00000 -1.50000 H75C 2 0.552614 0.325221 0.267080 11.00000 -1.50000 AFIX 0 C48 1 0.579227 0.291041 0.527817 11.00000 0.03408 0.02793 = 0.01735 -0.00040 -0.00164 0.00145 AFIX 137 H48A 2 0.530810 0.249277 0.536020 11.00000 -1.50000 H48B 2 0.609296 0.328875 0.572614 11.00000 -1.50000 H48C 2 0.640526 0.274428 0.513568 11.00000 -1.50000 AFIX 0 C72 1 0.159148 0.287230 0.308261 11.00000 0.02262 0.03123 = 0.02252 -0.00091 0.01090 0.00799 AFIX 137 H72A 2 0.211648 0.334226 0.317168 11.00000 -1.50000 H72B 2 0.198094 0.252012 0.330713 11.00000 -1.50000 H72C 2 0.099347 0.294671 0.329347 11.00000 -1.50000 AFIX 0 C44 1 0.571991 0.214925 0.364733 11.00000 0.01639 0.01842 = 0.01583 0.00139 0.00430 0.00521 AFIX 23 H44A 2 0.638916 0.254499 0.375277 11.00000 -1.20000 H44B 2 0.589825 0.179483 0.396368 11.00000 -1.20000 AFIX 0 C81 1 0.399851 0.180407 0.015498 11.00000 0.02300 0.03414 = 0.02222 0.00694 0.01295 0.00824 AFIX 137 H81A 2 0.413413 0.230272 0.006266 11.00000 -1.50000 H81B 2 0.389736 0.144570 -0.029029 11.00000 -1.50000 H81C 2 0.463542 0.174890 0.053907 11.00000 -1.50000 AFIX 0 C1 1 0.853246 0.703437 0.143106 11.00000 0.01909 0.01452 = 0.01644 0.00365 0.00680 0.00587 AFIX 23 H1A 2 0.873647 0.753224 0.133688 11.00000 -1.20000 H1B 2 0.774170 0.682228 0.115718 11.00000 -1.20000 AFIX 0 C43 1 0.711424 0.577597 0.271997 11.00000 0.01431 0.02125 = 0.02209 0.00526 0.00483 0.00208 AFIX 23 H43A 2 0.691607 0.533273 0.232735 11.00000 -1.20000 H43B 2 0.698796 0.620625 0.249992 11.00000 -1.20000 AFIX 0 C58 1 0.213864 0.075728 0.326916 11.00000 0.01656 0.01364 = 0.01932 0.00048 0.00868 0.00063 C7 1 0.828830 0.758414 0.256306 11.00000 0.01700 0.01033 = 0.02280 0.00144 0.01072 0.00016 C29 1 1.174680 0.522092 0.182014 11.00000 0.03417 0.02490 = 0.02367 -0.00167 0.01114 0.01055 AFIX 137 H29A 2 1.096770 0.523559 0.160039 11.00000 -1.50000 H29B 2 1.190048 0.476488 0.159198 11.00000 -1.50000 H29C 2 1.223107 0.564382 0.174642 11.00000 -1.50000 AFIX 0 C12 1 0.844708 0.763349 0.331539 11.00000 0.02670 0.01322 = 0.02203 0.00167 0.01308 0.00234 AFIX 43 H12 2 0.883755 0.730836 0.355301 11.00000 -1.20000 AFIX 0 C65 1 0.103180 -0.029433 0.454029 11.00000 0.03768 0.02176 = 0.02751 0.00366 0.01842 -0.00440 AFIX 137 H65A 2 0.031136 -0.063004 0.443817 11.00000 -1.50000 H65B 2 0.109034 0.013773 0.490981 11.00000 -1.50000 H65C 2 0.163064 -0.054665 0.471895 11.00000 -1.50000 AFIX 0 C40 1 0.830868 0.574062 0.388344 11.00000 0.02394 0.02752 = 0.01703 0.00758 0.00913 0.00217 AFIX 23 H40A 2 0.850210 0.620383 0.425082 11.00000 -1.20000 H40B 2 0.886009 0.543902 0.403771 11.00000 -1.20000 AFIX 0 C14 1 0.820082 0.814687 0.451330 11.00000 0.05432 0.02625 = 0.03317 -0.00159 0.02940 0.00568 AFIX 137 H14A 2 0.878404 0.857062 0.480953 11.00000 -1.50000 H14B 2 0.841342 0.769246 0.462921 11.00000 -1.50000 H14C 2 0.750039 0.818277 0.461686 11.00000 -1.50000 AFIX 0 O3 4 0.476395 0.647056 0.186474 11.00000 0.09724 0.08339 = 0.06464 0.01307 -0.00434 0.04210 C41 1 0.714355 0.532359 0.378909 11.00000 0.02568 0.02881 = 0.02955 0.00987 0.01472 0.00155 AFIX 23 H41A 2 0.695958 0.539202 0.425256 11.00000 -1.20000 H41B 2 0.705021 0.479162 0.359836 11.00000 -1.20000 AFIX 0 C86 1 0.384612 -0.003590 0.226223 11.00000 0.02314 0.01817 = 0.02547 0.00913 0.00363 0.00577 AFIX 23 H86A 2 0.348834 -0.009713 0.264666 11.00000 -1.20000 H86B 2 0.464930 0.017680 0.249342 11.00000 -1.20000 AFIX 0 C83 1 0.269325 -0.001126 0.108375 11.00000 0.04271 0.01760 = 0.01820 -0.00091 0.00158 0.00685 AFIX 23 H83A 2 0.309651 0.006803 0.072498 11.00000 -1.20000 H83B 2 0.195536 0.011142 0.091449 11.00000 -1.20000 AFIX 0 C76 1 0.455298 0.368530 0.105844 11.00000 0.02175 0.03441 = 0.04833 0.02559 0.01009 0.00076 AFIX 137 H76A 2 0.410499 0.341039 0.057162 11.00000 -1.50000 H76B 2 0.527928 0.393152 0.104038 11.00000 -1.50000 H76C 2 0.417080 0.405374 0.122990 11.00000 -1.50000 AFIX 0 C85 1 0.366631 -0.076358 0.174972 11.00000 0.03490 0.01769 = 0.04214 0.00646 0.00847 0.01051 AFIX 23 H85A 2 0.361383 -0.117781 0.200422 11.00000 -1.20000 H85B 2 0.427513 -0.077150 0.152657 11.00000 -1.20000 AFIX 0 C13 1 0.670231 0.911653 0.226683 11.00000 0.03705 0.02593 = 0.06295 0.01217 0.02001 0.01894 AFIX 137 H13A 2 0.722508 0.958056 0.232639 11.00000 -1.50000 H13B 2 0.611830 0.921070 0.248445 11.00000 -1.50000 H13C 2 0.636630 0.889827 0.174840 11.00000 -1.50000 AFIX 0 C45 1 0.366102 0.175367 0.398739 11.00000 0.02253 0.02046 = 0.01476 0.00062 0.00659 -0.00640 AFIX 23 H45A 2 0.412400 0.145540 0.425957 11.00000 -1.20000 H45B 2 0.318645 0.192866 0.427342 11.00000 -1.20000 AFIX 0 C84 1 0.257158 -0.079932 0.118428 11.00000 0.04068 0.01804 = 0.03336 0.00020 0.00547 0.00283 AFIX 23 H84A 2 0.248450 -0.114460 0.072646 11.00000 -1.20000 H84B 2 0.193170 -0.094668 0.136432 11.00000 -1.20000 AFIX 0 C88 1 0.492048 0.733727 0.288314 11.00000 0.05661 0.04039 = 0.13606 0.00896 0.05054 0.00111 AFIX 137 H88A 2 0.441474 0.698898 0.303502 11.00000 -1.50000 H88B 2 0.485042 0.783960 0.305197 11.00000 -1.50000 H88C 2 0.568724 0.729083 0.309352 11.00000 -1.50000 AFIX 0 C87 1 0.463572 0.717681 0.209107 11.00000 0.05277 0.06871 = 0.12820 0.05016 0.04376 0.02064 AFIX 23 H87A 2 0.385770 0.721437 0.187399 11.00000 -1.20000 H87B 2 0.512862 0.753573 0.193234 11.00000 -1.20000 AFIX 0 PART 2 C91 1 1.488060 0.976549 0.553839 10.50000 0.02568 0.02625 = 0.03980 -0.00078 0.00070 0.00583 AFIX 23 H91A 2 1.562746 0.979851 0.587568 10.50000 -1.20000 H91B 2 1.451120 0.923810 0.537817 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C91A 1 1.434025 1.017425 0.541315 10.50000 0.03195 0.02340 = 0.04168 0.00255 0.00821 0.00759 AFIX 23 H91C 2 1.362940 1.021744 0.507936 10.50000 -1.20000 H91D 2 1.469723 1.066969 0.571910 10.50000 -1.20000 AFIX 0 C89 1 0.463629 0.639777 0.110472 21.00000 0.15275 0.04727 = 0.06906 0.02808 -0.01214 0.01011 AFIX 23 H89A 2 0.518437 0.678735 0.102452 21.00000 -1.20000 H89B 2 0.388058 0.644484 0.084247 21.00000 -1.20000 AFIX 0 C90 1 0.481634 0.566880 0.083772 21.00000 0.29427 0.07339 = 0.06414 0.00477 -0.00915 0.05476 AFIX 137 H90A 2 0.460025 0.556649 0.030576 21.00000 -1.50000 H90B 2 0.436496 0.529395 0.099770 21.00000 -1.50000 H90C 2 0.560387 0.565985 0.103164 21.00000 -1.50000 AFIX 0 C92A 1 1.405744 0.967916 0.590953 10.50000 0.06730 0.03709 = 0.03405 0.00760 0.00869 0.01904 AFIX 137 H92A 2 1.357485 0.921253 0.561620 10.50000 -1.50000 H92B 2 1.367164 0.992022 0.621748 10.50000 -1.50000 H92C 2 1.474290 0.958449 0.621598 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C92 1 1.422797 1.014674 0.595227 10.50000 0.03923 0.04881 = 0.03951 0.00206 0.00756 0.01092 AFIX 137 H92D 2 1.352507 1.018104 0.561479 10.50000 -1.50000 H92E 2 1.465824 1.064215 0.620221 10.50000 -1.50000 H92F 2 1.407386 0.986634 0.631043 10.50000 -1.50000 AFIX 0 C89A 1 0.421914 0.590475 0.114273 -21.00000 0.05199 0.05636 = 0.03929 0.01692 0.01726 0.00103 AFIX 23 H89C 2 0.398706 0.540564 0.122607 -21.00000 -1.20000 H89D 2 0.357016 0.604761 0.083317 -21.00000 -1.20000 AFIX 0 C90A 1 0.516735 0.594985 0.081626 -21.00000 0.05397 0.15219 = 0.03765 0.02036 0.03153 -0.01215 AFIX 137 H90D 2 0.490079 0.566172 0.031717 -21.00000 -1.50000 H90E 2 0.576120 0.575279 0.110595 -21.00000 -1.50000 H90F 2 0.545524 0.646431 0.081385 -21.00000 -1.50000 AFIX 0 HKLF 4 REM dq1550_0m_a.res in P-1 REM wR2 = 0.0683, GooF = S = 1.023, Restrained GooF = 1.023 for all data REM R1 = 0.0279 for 19157 Fo > 4sig(Fo) and 0.0342 for all 21611 data REM 1002 parameters refined using 0 restraints END WGHT 0.0287 2.2968 REM Highest difference peak 0.628, deepest hole -0.532, 1-sigma level 0.048 Q1 1 0.4446 0.6090 0.1816 11.00000 0.05 0.63 Q2 1 1.4954 0.9740 0.5022 11.00000 0.05 0.50 Q3 1 0.4993 0.6460 0.1645 11.00000 0.05 0.47 Q4 1 0.3469 -0.0691 0.1092 11.00000 0.05 0.46 Q5 1 1.1360 0.6407 0.3790 11.00000 0.05 0.37 Q6 1 0.8522 0.4424 0.2001 11.00000 0.05 0.35 Q7 1 1.1435 0.7002 0.3594 11.00000 0.05 0.35 Q8 1 0.4644 0.6677 0.1900 11.00000 0.05 0.34 Q9 1 0.8206 0.7536 0.2911 11.00000 0.05 0.34 Q10 1 0.8994 0.6617 0.0032 11.00000 0.05 0.33 Q11 1 1.1802 0.6922 0.3120 11.00000 0.05 0.32 Q12 1 0.7864 0.3395 0.2062 11.00000 0.05 0.32 ; _shelx_res_checksum 33612 _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 Y1 Y 0.96523(2) 0.62268(2) 0.26274(2) 0.01149(3) Uani 1 1 d . . . . . Y2 Y 0.35163(2) 0.16623(2) 0.23402(2) 0.01211(3) Uani 1 1 d . . . . . P1 P 0.94340(3) 0.64380(2) 0.11596(2) 0.01278(6) Uani 1 1 d . . . . . P2 P 0.45435(3) 0.25382(2) 0.38040(2) 0.01367(7) Uani 1 1 d . . . . . O1 O 0.82813(8) 0.58923(5) 0.31717(5) 0.01592(19) Uani 1 1 d . . . . . O2 O 0.33246(8) 0.04362(5) 0.17986(5) 0.0177(2) Uani 1 1 d . . . . . N1 N 0.87200(10) 0.70670(6) 0.22082(6) 0.0150(2) Uani 1 1 d . . . . . N3 N 0.53586(9) 0.17785(6) 0.28804(6) 0.0153(2) Uani 1 1 d . . . . . N2 N 0.87578(9) 0.52883(6) 0.16734(6) 0.0138(2) Uani 1 1 d . . . . . C19 C 0.81608(12) 0.36161(8) 0.23885(8) 0.0182(3) Uani 1 1 d . . . . . N4 N 0.29787(10) 0.13219(6) 0.32691(6) 0.0171(2) Uani 1 1 d . . . . . C77 C 0.09331(11) 0.13627(7) 0.07768(7) 0.0157(3) Uani 1 1 d . . . . . C54 C 0.66707(13) 0.09292(8) 0.15884(8) 0.0203(3) Uani 1 1 d . . . . . C25 C 1.13332(11) 0.67877(7) 0.38738(7) 0.0144(2) Uani 1 1 d . . . . . C24 C 1.15989(11) 0.71561(7) 0.33313(7) 0.0148(2) Uani 1 1 d . . . . . C78 C 0.10533(12) 0.10057(8) 0.01453(8) 0.0193(3) Uani 1 1 d . . . . . H78 H 0.044365 0.064416 -0.017949 0.023 Uiso 1 1 calc R . . . . C66 C 0.30197(11) 0.29180(7) 0.20632(8) 0.0150(3) Uani 1 1 d . . . . . H66 H 0.329813 0.332906 0.245881 0.018 Uiso 1 1 calc R . . . . C34 C 1.10993(12) 0.70470(8) 0.45350(7) 0.0178(3) Uani 1 1 d . . . . . C68 C 0.28791(11) 0.20882(7) 0.10463(7) 0.0143(2) Uani 1 1 d . . . . . C73 C 0.04575(13) 0.31102(9) 0.19120(9) 0.0275(3) Uani 1 1 d . . . . . H73A H 0.097682 0.357215 0.195884 0.041 Uiso 1 1 calc GR . . . . H73B H -0.009805 0.320772 0.215493 0.041 Uiso 1 1 calc GR . . . . H73C H 0.008446 0.289405 0.139653 0.041 Uiso 1 1 calc GR . . . . C3 C 0.95616(11) 0.66407(7) 0.02805(7) 0.0152(3) Uani 1 1 d . . . . . C37 C 1.12208(11) 0.55247(8) 0.41534(8) 0.0175(3) Uani 1 1 d . . . . . O4 O 1.500000 1.000000 0.500000 0.0759(9) Uani 1 2 d S T P . . C46 C 0.51243(12) 0.32300(8) 0.46754(8) 0.0177(3) Uani 1 1 d . . . . . C67 C 0.36017(11) 0.27120(7) 0.15713(7) 0.0148(3) Uani 1 1 d . . . . . C35 C 1.09647(12) 0.65554(8) 0.49701(8) 0.0211(3) Uani 1 1 d . . . . . H35 H 1.082366 0.672087 0.541437 0.025 Uiso 1 1 calc R . . . . C80 C 0.29651(12) 0.16731(8) 0.03913(8) 0.0174(3) Uani 1 1 d . . . . . C20 C 0.85270(11) 0.43336(7) 0.23393(8) 0.0157(3) Uani 1 1 d . . . . . H20 H 0.890360 0.468940 0.277380 0.019 Uiso 1 1 calc R . . . . C18 C 0.76335(12) 0.30827(8) 0.17535(9) 0.0207(3) Uani 1 1 d . . . . . H18 H 0.738586 0.258716 0.178117 0.025 Uiso 1 1 calc R . . . . C16 C 0.78130(11) 0.40103(8) 0.10391(8) 0.0168(3) Uani 1 1 d . . . . . H16 H 0.766996 0.413919 0.057630 0.020 Uiso 1 1 calc R . . . . C79 C 0.20538(12) 0.11556(8) -0.00418(8) 0.0201(3) Uani 1 1 d . . . . . H79 H 0.209184 0.088670 -0.048424 0.024 Uiso 1 1 calc R . . . . C28 C 1.19666(12) 0.52497(8) 0.26324(8) 0.0184(3) Uani 1 1 d . . . . . H28 H 1.148453 0.480345 0.269264 0.022 Uiso 1 1 calc R . . . . C31 C 1.17308(12) 0.79699(7) 0.33071(8) 0.0171(3) Uani 1 1 d . . . . . H31 H 1.115263 0.815952 0.349463 0.020 Uiso 1 1 calc R . . . . C36 C 1.10275(12) 0.58119(8) 0.47840(8) 0.0206(3) Uani 1 1 d . . . . . H36 H 1.093166 0.549843 0.511002 0.025 Uiso 1 1 calc R . . . . C69 C 0.18543(11) 0.19224(7) 0.12459(7) 0.0137(2) Uani 1 1 d . . . . . C52 C 0.80257(12) 0.12629(8) 0.27780(9) 0.0215(3) Uani 1 1 d . . . . . C51 C 0.72407(12) 0.15251(8) 0.30680(8) 0.0186(3) Uani 1 1 d . . . . . H51 H 0.743966 0.171772 0.357517 0.022 Uiso 1 1 calc R . . . . C33 C 1.28745(13) 0.84126(8) 0.37928(9) 0.0263(3) Uani 1 1 d . . . . . H33A H 1.299095 0.832650 0.428733 0.039 Uiso 1 1 calc GR . . . . H33B H 1.291060 0.893757 0.380057 0.039 Uiso 1 1 calc GR . . . . H33C H 1.345346 0.825697 0.360106 0.039 Uiso 1 1 calc GR . . . . C62 C 0.04972(12) -0.01913(8) 0.25541(8) 0.0186(3) Uani 1 1 d . . . . . C74 C 0.47154(11) 0.31541(8) 0.15797(8) 0.0187(3) Uani 1 1 d . . . . . H74 H 0.514859 0.280319 0.141349 0.022 Uiso 1 1 calc R . . . . C38 C 1.12812(13) 0.47263(8) 0.39947(9) 0.0237(3) Uani 1 1 d . . . . . H38A H 1.202954 0.469022 0.397616 0.036 Uiso 1 1 calc GR . . . . H38B H 1.073673 0.447937 0.352611 0.036 Uiso 1 1 calc GR . . . . H38C H 1.111672 0.449020 0.437853 0.036 Uiso 1 1 calc GR . . . . C82 C -0.01596(11) 0.11778(8) 0.09354(8) 0.0204(3) Uani 1 1 d . . . . . H82A H -0.048036 0.161539 0.096789 0.031 Uiso 1 1 calc GR . . . . H82B H -0.003594 0.101284 0.139716 0.031 Uiso 1 1 calc GR . . . . H82C H -0.067227 0.078507 0.054425 0.031 Uiso 1 1 calc GR . . . . C21 C 0.83500(14) 0.34117(9) 0.31215(9) 0.0248(3) Uani 1 1 d . . . . . H21A H 0.885170 0.306840 0.316703 0.037 Uiso 1 1 calc GR . . . . H21B H 0.763795 0.317799 0.317053 0.037 Uiso 1 1 calc GR . . . . H21C H 0.868344 0.385579 0.350377 0.037 Uiso 1 1 calc GR . . . . C53 C 0.77387(13) 0.09707(8) 0.20422(9) 0.0226(3) Uani 1 1 d . . . . . H53 H 0.827323 0.079651 0.184337 0.027 Uiso 1 1 calc R . . . . C71 C 0.10985(11) 0.25729(8) 0.22655(8) 0.0180(3) Uani 1 1 d . . . . . H71 H 0.056328 0.209542 0.218569 0.022 Uiso 1 1 calc R . . . . C5 C 0.84223(13) 0.65930(9) -0.02543(8) 0.0213(3) Uani 1 1 d . . . . . H5A H 0.795969 0.610124 -0.033241 0.032 Uiso 1 1 calc GR . . . . H5B H 0.851245 0.668531 -0.071770 0.032 Uiso 1 1 calc GR . . . . H5C H 0.806367 0.696190 -0.005604 0.032 Uiso 1 1 calc GR . . . . C6 C 1.01627(13) 0.60891(8) -0.00284(8) 0.0207(3) Uani 1 1 d . . . . . H6A H 1.085906 0.609464 0.033944 0.031 Uiso 1 1 calc GR . . . . H6B H 1.032580 0.622569 -0.045912 0.031 Uiso 1 1 calc GR . . . . H6C H 0.968725 0.559464 -0.016293 0.031 Uiso 1 1 calc GR . . . . C8 C 0.76865(12) 0.80680(8) 0.22314(9) 0.0200(3) Uani 1 1 d . . . . . H8 H 0.753118 0.803697 0.172277 0.024 Uiso 1 1 calc R . . . . C49 C 0.41622(14) 0.34988(9) 0.48861(9) 0.0295(4) Uani 1 1 d . . . . . H49A H 0.371999 0.367899 0.448310 0.044 Uiso 1 1 calc GR . . . . H49B H 0.446085 0.389787 0.531740 0.044 Uiso 1 1 calc GR . . . . H49C H 0.369091 0.309123 0.499249 0.044 Uiso 1 1 calc GR . . . . C70 C 0.19698(11) 0.24368(7) 0.18948(7) 0.0148(3) Uani 1 1 d . . . . . C42 C 0.64385(13) 0.56775(10) 0.32407(9) 0.0274(3) Uani 1 1 d . . . . . H42A H 0.569808 0.535307 0.298948 0.033 Uiso 1 1 calc R . . . . H42B H 0.634212 0.615637 0.347585 0.033 Uiso 1 1 calc R . . . . C47 C 0.58716(14) 0.38837(8) 0.45384(9) 0.0269(3) Uani 1 1 d . . . . . H47A H 0.648866 0.372009 0.439923 0.040 Uiso 1 1 calc GR . . . . H47B H 0.616693 0.426762 0.498227 0.040 Uiso 1 1 calc GR . . . . H47C H 0.543655 0.408093 0.414618 0.040 Uiso 1 1 calc GR . . . . C50 C 0.61630(11) 0.15113(7) 0.26286(7) 0.0150(3) Uani 1 1 d . . . . . C61 C 0.03829(12) -0.04081(8) 0.31869(8) 0.0201(3) Uani 1 1 d . . . . . H61 H -0.020877 -0.079952 0.315946 0.024 Uiso 1 1 calc R . . . . C17 C 0.74724(12) 0.32782(8) 0.10828(8) 0.0200(3) Uani 1 1 d . . . . . C10 C 0.75010(14) 0.86271(9) 0.33747(10) 0.0295(4) Uani 1 1 d . . . . . H10 H 0.725019 0.898703 0.364927 0.035 Uiso 1 1 calc R . . . . C01L C 0.85873(11) 0.54935(7) 0.09650(7) 0.0153(3) Uani 1 1 d . . . . . H01A H 0.779223 0.548322 0.073669 0.018 Uiso 1 1 calc R . . . . H01B H 0.883931 0.515355 0.063579 0.018 Uiso 1 1 calc R . . . . C39 C 1.10553(14) 0.78350(8) 0.47818(8) 0.0245(3) Uani 1 1 d . . . . . H39A H 1.179325 0.814950 0.488474 0.037 Uiso 1 1 calc GR . . . . H39B H 1.082355 0.788422 0.522287 0.037 Uiso 1 1 calc GR . . . . H39C H 1.052056 0.798472 0.439855 0.037 Uiso 1 1 calc GR . . . . C22 C 0.69464(15) 0.27017(9) 0.03936(10) 0.0313(4) Uani 1 1 d . . . . . H22A H 0.679499 0.221695 0.051487 0.047 Uiso 1 1 calc GR . . . . H22B H 0.745396 0.270253 0.009643 0.047 Uiso 1 1 calc GR . . . . H22C H 0.624815 0.281072 0.012149 0.047 Uiso 1 1 calc GR . . . . C32 C 1.15683(14) 0.81052(8) 0.25380(8) 0.0228(3) Uani 1 1 d . . . . . H32A H 1.211778 0.791424 0.233901 0.034 Uiso 1 1 calc GR . . . . H32B H 1.166488 0.863442 0.255078 0.034 Uiso 1 1 calc GR . . . . H32C H 1.081802 0.785361 0.223051 0.034 Uiso 1 1 calc GR . . . . C63 C 0.13604(11) 0.03822(8) 0.25982(8) 0.0171(3) Uani 1 1 d . . . . . H63 H 0.143018 0.052679 0.216463 0.021 Uiso 1 1 calc R . . . . C57 C 0.63592(15) 0.05864(10) 0.07913(9) 0.0303(4) Uani 1 1 d . . . . . H57A H 0.692953 0.079911 0.058725 0.045 Uiso 1 1 calc GR . . . . H57B H 0.564097 0.068313 0.053738 0.045 Uiso 1 1 calc GR . . . . H57C H 0.630476 0.005426 0.073132 0.045 Uiso 1 1 calc GR . . . . C26 C 1.13941(11) 0.60168(7) 0.36805(7) 0.0144(2) Uani 1 1 d . . . . . C15 C 0.83619(11) 0.45579(7) 0.16658(7) 0.0138(2) Uani 1 1 d . . . . . C64 C -0.03153(13) -0.05737(9) 0.18270(9) 0.0250(3) Uani 1 1 d . . . . . H64A H -0.028515 -0.109505 0.173508 0.038 Uiso 1 1 calc GR . . . . H64B H -0.012159 -0.034672 0.144584 0.038 Uiso 1 1 calc GR . . . . H64C H -0.106811 -0.052841 0.182673 0.038 Uiso 1 1 calc GR . . . . C59 C 0.19977(13) 0.05247(8) 0.38938(8) 0.0209(3) Uani 1 1 d . . . . . H59 H 0.250381 0.076567 0.435512 0.025 Uiso 1 1 calc R . . . . C4 C 1.02837(14) 0.74181(8) 0.04362(8) 0.0234(3) Uani 1 1 d . . . . . H4A H 0.991234 0.777596 0.063864 0.035 Uiso 1 1 calc GR . . . . H4B H 1.039248 0.753110 -0.001649 0.035 Uiso 1 1 calc GR . . . . H4C H 1.100700 0.744310 0.078564 0.035 Uiso 1 1 calc GR . . . . C9 C 0.73145(13) 0.85927(8) 0.26386(10) 0.0259(3) Uani 1 1 d . . . . . C23 C 1.18291(11) 0.66214(7) 0.28338(7) 0.0149(3) Uani 1 1 d . . . . . H23 H 1.205154 0.671941 0.242497 0.018 Uiso 1 1 calc R . . . . C60 C 0.11289(12) -0.00540(8) 0.38531(8) 0.0200(3) Uani 1 1 d . . . . . C11 C 0.80536(14) 0.81388(8) 0.37176(9) 0.0247(3) Uani 1 1 d . . . . . C27 C 1.16876(11) 0.59214(7) 0.30192(7) 0.0147(3) Uani 1 1 d . . . . . C56 C 0.91764(14) 0.12995(10) 0.32709(10) 0.0330(4) Uani 1 1 d . . . . . H56A H 0.951680 0.180952 0.352532 0.050 Uiso 1 1 calc GR . . . . H56B H 0.963396 0.112182 0.298037 0.050 Uiso 1 1 calc GR . . . . H56C H 0.912502 0.099108 0.362657 0.050 Uiso 1 1 calc GR . . . . C55 C 0.59021(12) 0.12002(8) 0.18805(8) 0.0177(3) Uani 1 1 d . . . . . H55 H 0.517936 0.117599 0.156878 0.021 Uiso 1 1 calc R . . . . C30 C 1.31850(13) 0.52164(9) 0.29749(10) 0.0280(3) Uani 1 1 d . . . . . H30A H 1.367598 0.563567 0.290077 0.042 Uiso 1 1 calc GR . . . . H30B H 1.332907 0.475729 0.274568 0.042 Uiso 1 1 calc GR . . . . H30C H 1.332675 0.523509 0.349662 0.042 Uiso 1 1 calc GR . . . . C75 C 0.53949(12) 0.35902(9) 0.23376(9) 0.0252(3) Uani 1 1 d . . . . . H75A H 0.498618 0.394084 0.250884 0.038 Uiso 1 1 calc GR . . . . H75B H 0.610909 0.385790 0.232028 0.038 Uiso 1 1 calc GR . . . . H75C H 0.552614 0.325221 0.267080 0.038 Uiso 1 1 calc GR . . . . C48 C 0.57923(15) 0.29104(9) 0.52782(8) 0.0295(4) Uani 1 1 d . . . . . H48A H 0.530810 0.249277 0.536020 0.044 Uiso 1 1 calc GR . . . . H48B H 0.609296 0.328875 0.572614 0.044 Uiso 1 1 calc GR . . . . H48C H 0.640526 0.274428 0.513568 0.044 Uiso 1 1 calc GR . . . . C72 C 0.15915(13) 0.28723(9) 0.30826(8) 0.0251(3) Uani 1 1 d . . . . . H72A H 0.211648 0.334226 0.317168 0.038 Uiso 1 1 calc GR . . . . H72B H 0.198094 0.252012 0.330713 0.038 Uiso 1 1 calc GR . . . . H72C H 0.099347 0.294671 0.329347 0.038 Uiso 1 1 calc GR . . . . C44 C 0.57199(11) 0.21492(8) 0.36473(7) 0.0171(3) Uani 1 1 d . . . . . H44A H 0.638916 0.254499 0.375277 0.020 Uiso 1 1 calc R . . . . H44B H 0.589825 0.179483 0.396368 0.020 Uiso 1 1 calc R . . . . C81 C 0.39985(13) 0.18041(9) 0.01550(8) 0.0248(3) Uani 1 1 d . . . . . H81A H 0.413413 0.230272 0.006266 0.037 Uiso 1 1 calc GR . . . . H81B H 0.389736 0.144570 -0.029029 0.037 Uiso 1 1 calc GR . . . . H81C H 0.463542 0.174890 0.053907 0.037 Uiso 1 1 calc GR . . . . C1 C 0.85325(12) 0.70344(7) 0.14311(7) 0.0161(3) Uani 1 1 d . . . . . H1A H 0.873647 0.753224 0.133688 0.019 Uiso 1 1 calc R . . . . H1B H 0.774170 0.682228 0.115718 0.019 Uiso 1 1 calc R . . . . C43 C 0.71142(11) 0.57760(8) 0.27200(8) 0.0195(3) Uani 1 1 d . . . . . H43A H 0.691607 0.533273 0.232735 0.023 Uiso 1 1 calc R . . . . H43B H 0.698796 0.620625 0.249992 0.023 Uiso 1 1 calc R . . . . C58 C 0.21386(11) 0.07573(7) 0.32692(8) 0.0165(3) Uani 1 1 d . . . . . C7 C 0.82883(11) 0.75841(7) 0.25631(8) 0.0163(3) Uani 1 1 d . . . . . C29 C 1.17468(15) 0.52209(9) 0.18201(9) 0.0273(3) Uani 1 1 d . . . . . H29A H 1.096770 0.523559 0.160039 0.041 Uiso 1 1 calc GR . . . . H29B H 1.190048 0.476488 0.159198 0.041 Uiso 1 1 calc GR . . . . H29C H 1.223107 0.564382 0.174642 0.041 Uiso 1 1 calc GR . . . . C12 C 0.84471(13) 0.76335(8) 0.33154(8) 0.0199(3) Uani 1 1 d . . . . . H12 H 0.883755 0.730836 0.355301 0.024 Uiso 1 1 calc R . . . . C65 C 0.10318(15) -0.02943(9) 0.45403(9) 0.0287(4) Uani 1 1 d . . . . . H65A H 0.031136 -0.063004 0.443817 0.043 Uiso 1 1 calc GR . . . . H65B H 0.109034 0.013773 0.490981 0.043 Uiso 1 1 calc GR . . . . H65C H 0.163064 -0.054665 0.471895 0.043 Uiso 1 1 calc GR . . . . C40 C 0.83087(13) 0.57406(9) 0.38834(8) 0.0223(3) Uani 1 1 d . . . . . H40A H 0.850210 0.620383 0.425082 0.027 Uiso 1 1 calc R . . . . H40B H 0.886009 0.543902 0.403771 0.027 Uiso 1 1 calc R . . . . C14 C 0.82008(17) 0.81469(10) 0.45133(10) 0.0359(4) Uani 1 1 d . . . . . H14A H 0.878404 0.857062 0.480953 0.054 Uiso 1 1 calc GR . . . . H14B H 0.841342 0.769246 0.462921 0.054 Uiso 1 1 calc GR . . . . H14C H 0.750039 0.818277 0.461686 0.054 Uiso 1 1 calc GR . . . . O3 O 0.47639(19) 0.64706(12) 0.18647(11) 0.0851(7) Uani 1 1 d . . . . . C41 C 0.71435(13) 0.53236(9) 0.37891(9) 0.0268(3) Uani 1 1 d . . . . . H41A H 0.695958 0.539202 0.425256 0.032 Uiso 1 1 calc R . . . . H41B H 0.705021 0.479162 0.359836 0.032 Uiso 1 1 calc R . . . . C86 C 0.38461(13) -0.00359(8) 0.22622(8) 0.0223(3) Uani 1 1 d . . . . . H86A H 0.348834 -0.009713 0.264666 0.027 Uiso 1 1 calc R . . . . H86B H 0.464930 0.017680 0.249342 0.027 Uiso 1 1 calc R . . . . C83 C 0.26933(15) -0.00113(8) 0.10838(8) 0.0282(3) Uani 1 1 d . . . . . H83A H 0.309651 0.006803 0.072498 0.034 Uiso 1 1 calc R . . . . H83B H 0.195536 0.011142 0.091449 0.034 Uiso 1 1 calc R . . . . C76 C 0.45530(14) 0.36853(10) 0.10584(11) 0.0336(4) Uani 1 1 d . . . . . H76A H 0.410499 0.341039 0.057162 0.050 Uiso 1 1 calc GR . . . . H76B H 0.527928 0.393152 0.104038 0.050 Uiso 1 1 calc GR . . . . H76C H 0.417080 0.405374 0.122990 0.050 Uiso 1 1 calc GR . . . . C85 C 0.36663(15) -0.07636(9) 0.17497(10) 0.0316(4) Uani 1 1 d . . . . . H85A H 0.361383 -0.117781 0.200422 0.038 Uiso 1 1 calc R . . . . H85B H 0.427513 -0.077150 0.152657 0.038 Uiso 1 1 calc R . . . . C13 C 0.67023(16) 0.91165(10) 0.22668(12) 0.0392(4) Uani 1 1 d . . . . . H13A H 0.722508 0.958056 0.232639 0.059 Uiso 1 1 calc GR . . . . H13B H 0.611830 0.921070 0.248445 0.059 Uiso 1 1 calc GR . . . . H13C H 0.636630 0.889827 0.174840 0.059 Uiso 1 1 calc GR . . . . C45 C 0.36610(12) 0.17537(8) 0.39874(8) 0.0207(3) Uani 1 1 d . . . . . H45A H 0.412400 0.145540 0.425957 0.025 Uiso 1 1 calc R . . . . H45B H 0.318645 0.192866 0.427342 0.025 Uiso 1 1 calc R . . . . C84 C 0.25716(16) -0.07993(9) 0.11843(10) 0.0328(4) Uani 1 1 d . . . . . H84A H 0.248450 -0.114460 0.072646 0.039 Uiso 1 1 calc R . . . . H84B H 0.193170 -0.094668 0.136432 0.039 Uiso 1 1 calc R . . . . C88 C 0.4920(2) 0.73373(14) 0.2883(2) 0.0755(9) Uani 1 1 d . . . . . H88A H 0.441474 0.698898 0.303502 0.113 Uiso 1 1 calc GR . . . . H88B H 0.485042 0.783960 0.305197 0.113 Uiso 1 1 calc GR . . . . H88C H 0.568724 0.729083 0.309352 0.113 Uiso 1 1 calc GR . . . . C87 C 0.4636(2) 0.71768(17) 0.2091(2) 0.0756(9) Uani 1 1 d . . . . . H87A H 0.385770 0.721437 0.187399 0.091 Uiso 1 1 calc R . . . . H87B H 0.512862 0.753573 0.193234 0.091 Uiso 1 1 calc R . . . . C91 C 1.4881(3) 0.97655(19) 0.5538(2) 0.0332(8) Uani 0.5 1 d . . . A 2 H91A H 1.562746 0.979851 0.587568 0.040 Uiso 0.5 1 calc R . . A 2 H91B H 1.451120 0.923810 0.537817 0.040 Uiso 0.5 1 calc R . . A 2 C91A C 1.4340(3) 1.01742(19) 0.5413(2) 0.0332(8) Uani 0.5 1 d . . . A 1 H91C H 1.362940 1.021744 0.507936 0.040 Uiso 0.5 1 calc R . . A 1 H91D H 1.469723 1.066969 0.571910 0.040 Uiso 0.5 1 calc R . . A 1 C89 C 0.4636(6) 0.6398(2) 0.1105(3) 0.098(3) Uani 0.763(10) 1 d . . . B 1 H89A H 0.518437 0.678735 0.102452 0.118 Uiso 0.763(10) 1 calc R . . B 1 H89B H 0.388058 0.644484 0.084247 0.118 Uiso 0.763(10) 1 calc R . . B 1 C90 C 0.4816(10) 0.5669(4) 0.0838(4) 0.156(5) Uani 0.763(10) 1 d . . . B 1 H90A H 0.460025 0.556649 0.030576 0.234 Uiso 0.763(10) 1 calc GR . . B 1 H90B H 0.436496 0.529395 0.099770 0.234 Uiso 0.763(10) 1 calc GR . . B 1 H90C H 0.560387 0.565985 0.103164 0.234 Uiso 0.763(10) 1 calc GR . . B 1 C92A C 1.4057(4) 0.9679(3) 0.5910(2) 0.0465(11) Uani 0.5 1 d . . . A 1 H92A H 1.357485 0.921253 0.561620 0.070 Uiso 0.5 1 calc GR . . A 1 H92B H 1.367164 0.992022 0.621748 0.070 Uiso 0.5 1 calc GR . . A 1 H92C H 1.474290 0.958449 0.621598 0.070 Uiso 0.5 1 calc GR . . A 1 C92 C 1.4228(4) 1.0147(3) 0.5952(2) 0.0440(10) Uani 0.5 1 d . . . A 2 H92D H 1.352507 1.018104 0.561479 0.066 Uiso 0.5 1 calc GR . . A 2 H92E H 1.465824 1.064215 0.620221 0.066 Uiso 0.5 1 calc GR . . A 2 H92F H 1.407386 0.986634 0.631043 0.066 Uiso 0.5 1 calc GR . . A 2 C89A C 0.4219(9) 0.5905(7) 0.1143(6) 0.049(4) Uani 0.237(10) 1 d . . . B 2 H89C H 0.398706 0.540564 0.122607 0.059 Uiso 0.237(10) 1 calc R . . B 2 H89D H 0.357016 0.604761 0.083317 0.059 Uiso 0.237(10) 1 calc R . . B 2 C90A C 0.5167(14) 0.5950(13) 0.0816(9) 0.082(9) Uani 0.237(10) 1 d . . . B 2 H90D H 0.490079 0.566172 0.031717 0.123 Uiso 0.237(10) 1 calc GR . . B 2 H90E H 0.576120 0.575279 0.110595 0.123 Uiso 0.237(10) 1 calc GR . . B 2 H90F H 0.545524 0.646431 0.081385 0.123 Uiso 0.237(10) 1 calc GR . . B 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 Y1 0.01235(6) 0.01071(6) 0.01120(6) 0.00200(4) 0.00407(4) 0.00124(4) Y2 0.01217(6) 0.01109(6) 0.01279(6) 0.00169(4) 0.00411(5) 0.00186(4) P1 0.01587(16) 0.01170(15) 0.01154(15) 0.00321(12) 0.00488(12) 0.00307(12) P2 0.01257(15) 0.01349(16) 0.01369(15) 0.00053(12) 0.00464(12) 0.00030(12) O1 0.0146(5) 0.0180(5) 0.0157(5) 0.0045(4) 0.0060(4) 0.0016(4) O2 0.0218(5) 0.0128(5) 0.0173(5) 0.0023(4) 0.0036(4) 0.0045(4) N1 0.0192(6) 0.0136(5) 0.0141(5) 0.0028(4) 0.0077(4) 0.0047(4) N3 0.0148(5) 0.0154(5) 0.0154(5) 0.0007(4) 0.0055(4) 0.0034(4) N2 0.0173(5) 0.0115(5) 0.0124(5) 0.0028(4) 0.0049(4) 0.0017(4) C19 0.0170(6) 0.0174(7) 0.0260(7) 0.0088(6) 0.0123(6) 0.0063(5) N4 0.0171(6) 0.0161(6) 0.0146(5) -0.0002(4) 0.0052(5) -0.0036(4) C77 0.0139(6) 0.0141(6) 0.0186(6) 0.0047(5) 0.0033(5) 0.0030(5) C54 0.0269(8) 0.0143(6) 0.0229(7) 0.0034(5) 0.0134(6) 0.0040(5) C25 0.0132(6) 0.0128(6) 0.0139(6) 0.0011(5) 0.0009(5) 0.0008(5) C24 0.0142(6) 0.0128(6) 0.0154(6) 0.0017(5) 0.0032(5) 0.0004(5) C78 0.0185(7) 0.0183(7) 0.0180(7) 0.0022(5) 0.0020(5) 0.0028(5) C66 0.0137(6) 0.0115(6) 0.0197(6) 0.0031(5) 0.0045(5) 0.0029(5) C34 0.0171(6) 0.0185(7) 0.0138(6) -0.0004(5) 0.0016(5) 0.0013(5) C68 0.0126(6) 0.0153(6) 0.0166(6) 0.0067(5) 0.0046(5) 0.0038(5) C73 0.0236(8) 0.0325(9) 0.0319(8) 0.0063(7) 0.0120(7) 0.0156(7) C3 0.0195(7) 0.0147(6) 0.0138(6) 0.0050(5) 0.0071(5) 0.0051(5) C37 0.0144(6) 0.0162(6) 0.0189(6) 0.0059(5) 0.0001(5) 0.0008(5) O4 0.0454(13) 0.154(3) 0.0311(11) 0.0077(15) 0.0042(10) 0.0509(16) C46 0.0164(6) 0.0160(6) 0.0172(6) -0.0017(5) 0.0049(5) -0.0006(5) C67 0.0129(6) 0.0133(6) 0.0193(6) 0.0058(5) 0.0054(5) 0.0027(5) C35 0.0227(7) 0.0251(7) 0.0133(6) 0.0023(5) 0.0040(5) 0.0030(6) C80 0.0191(7) 0.0202(7) 0.0175(6) 0.0079(5) 0.0083(5) 0.0083(5) C20 0.0174(6) 0.0130(6) 0.0189(6) 0.0034(5) 0.0082(5) 0.0044(5) C18 0.0183(7) 0.0129(6) 0.0337(8) 0.0052(6) 0.0134(6) 0.0015(5) C16 0.0154(6) 0.0165(6) 0.0184(6) 0.0020(5) 0.0071(5) 0.0015(5) C79 0.0232(7) 0.0223(7) 0.0149(6) 0.0024(5) 0.0054(6) 0.0072(6) C28 0.0176(7) 0.0137(6) 0.0225(7) -0.0001(5) 0.0057(6) 0.0030(5) C31 0.0192(7) 0.0111(6) 0.0195(7) 0.0021(5) 0.0055(5) 0.0009(5) C36 0.0200(7) 0.0230(7) 0.0180(7) 0.0096(6) 0.0027(6) 0.0019(5) C69 0.0129(6) 0.0131(6) 0.0164(6) 0.0052(5) 0.0051(5) 0.0039(5) C52 0.0184(7) 0.0178(7) 0.0297(8) 0.0034(6) 0.0093(6) 0.0062(5) C51 0.0165(6) 0.0171(7) 0.0213(7) 0.0012(5) 0.0054(5) 0.0042(5) C33 0.0255(8) 0.0143(7) 0.0315(8) 0.0018(6) 0.0021(7) -0.0028(6) C62 0.0159(6) 0.0138(6) 0.0241(7) -0.0004(5) 0.0058(6) 0.0021(5) C74 0.0134(6) 0.0179(7) 0.0260(7) 0.0077(6) 0.0073(6) 0.0012(5) C38 0.0263(8) 0.0170(7) 0.0269(8) 0.0087(6) 0.0045(6) 0.0042(6) C82 0.0137(6) 0.0202(7) 0.0244(7) 0.0027(6) 0.0042(6) -0.0003(5) C21 0.0293(8) 0.0209(7) 0.0310(8) 0.0148(6) 0.0138(7) 0.0072(6) C53 0.0242(7) 0.0173(7) 0.0314(8) 0.0033(6) 0.0164(6) 0.0069(6) C71 0.0145(6) 0.0188(7) 0.0209(7) 0.0012(5) 0.0075(5) 0.0033(5) C5 0.0242(7) 0.0271(8) 0.0154(6) 0.0089(6) 0.0057(6) 0.0096(6) C6 0.0276(8) 0.0219(7) 0.0191(7) 0.0073(6) 0.0130(6) 0.0110(6) C8 0.0180(7) 0.0148(6) 0.0295(8) 0.0050(6) 0.0110(6) 0.0031(5) C49 0.0259(8) 0.0298(8) 0.0284(8) -0.0097(7) 0.0117(7) 0.0028(6) C70 0.0128(6) 0.0133(6) 0.0193(6) 0.0039(5) 0.0055(5) 0.0037(5) C42 0.0198(7) 0.0331(9) 0.0341(9) 0.0098(7) 0.0139(7) 0.0064(6) C47 0.0284(8) 0.0184(7) 0.0281(8) -0.0035(6) 0.0095(7) -0.0052(6) C50 0.0160(6) 0.0108(6) 0.0191(6) 0.0024(5) 0.0070(5) 0.0026(5) C61 0.0183(7) 0.0133(6) 0.0293(8) 0.0011(6) 0.0121(6) 0.0000(5) C17 0.0153(6) 0.0150(6) 0.0281(7) -0.0016(6) 0.0093(6) -0.0002(5) C10 0.0322(9) 0.0178(7) 0.0442(10) -0.0011(7) 0.0250(8) 0.0060(6) C01L 0.0188(6) 0.0138(6) 0.0124(6) 0.0022(5) 0.0048(5) 0.0016(5) C39 0.0326(8) 0.0205(7) 0.0180(7) -0.0023(6) 0.0079(6) 0.0045(6) C22 0.0326(9) 0.0185(7) 0.0352(9) -0.0062(7) 0.0115(7) -0.0067(6) C32 0.0314(8) 0.0150(7) 0.0228(7) 0.0066(6) 0.0095(6) 0.0021(6) C63 0.0166(6) 0.0158(6) 0.0186(6) 0.0019(5) 0.0071(5) 0.0012(5) C57 0.0394(9) 0.0302(9) 0.0242(8) -0.0003(7) 0.0161(7) 0.0107(7) C26 0.0125(6) 0.0128(6) 0.0151(6) 0.0019(5) 0.0015(5) 0.0009(5) C15 0.0125(6) 0.0125(6) 0.0183(6) 0.0031(5) 0.0074(5) 0.0033(5) C64 0.0206(7) 0.0204(7) 0.0265(8) 0.0002(6) 0.0018(6) -0.0036(6) C59 0.0241(7) 0.0186(7) 0.0174(7) -0.0010(5) 0.0091(6) -0.0029(6) C4 0.0316(8) 0.0186(7) 0.0222(7) 0.0068(6) 0.0128(6) 0.0009(6) C9 0.0216(7) 0.0150(7) 0.0449(10) 0.0052(6) 0.0160(7) 0.0052(6) C23 0.0123(6) 0.0149(6) 0.0160(6) 0.0022(5) 0.0039(5) 0.0007(5) C60 0.0241(7) 0.0145(6) 0.0238(7) 0.0021(5) 0.0137(6) 0.0013(5) C11 0.0307(8) 0.0165(7) 0.0297(8) -0.0015(6) 0.0199(7) 0.0003(6) C27 0.0123(6) 0.0136(6) 0.0164(6) 0.0016(5) 0.0028(5) 0.0020(5) C56 0.0201(8) 0.0388(10) 0.0390(10) -0.0001(8) 0.0069(7) 0.0142(7) C55 0.0178(7) 0.0161(6) 0.0192(7) 0.0028(5) 0.0066(5) 0.0028(5) C30 0.0201(7) 0.0237(8) 0.0385(9) 0.0005(7) 0.0065(7) 0.0096(6) C75 0.0162(7) 0.0219(7) 0.0341(9) 0.0015(6) 0.0076(6) -0.0017(6) C48 0.0341(9) 0.0279(8) 0.0173(7) -0.0004(6) -0.0016(6) 0.0014(7) C72 0.0226(7) 0.0312(8) 0.0225(7) -0.0009(6) 0.0109(6) 0.0080(6) C44 0.0164(6) 0.0184(7) 0.0158(6) 0.0014(5) 0.0043(5) 0.0052(5) C81 0.0230(7) 0.0341(9) 0.0222(7) 0.0069(6) 0.0129(6) 0.0082(6) C1 0.0191(7) 0.0145(6) 0.0164(6) 0.0037(5) 0.0068(5) 0.0059(5) C43 0.0143(6) 0.0213(7) 0.0221(7) 0.0053(6) 0.0048(5) 0.0021(5) C58 0.0166(6) 0.0136(6) 0.0193(7) 0.0005(5) 0.0087(5) 0.0006(5) C7 0.0170(6) 0.0103(6) 0.0228(7) 0.0014(5) 0.0107(5) 0.0002(5) C29 0.0342(9) 0.0249(8) 0.0237(8) -0.0017(6) 0.0111(7) 0.0105(7) C12 0.0267(7) 0.0132(6) 0.0220(7) 0.0017(5) 0.0131(6) 0.0023(5) C65 0.0377(9) 0.0218(8) 0.0275(8) 0.0037(6) 0.0184(7) -0.0044(7) C40 0.0239(7) 0.0275(8) 0.0170(7) 0.0076(6) 0.0091(6) 0.0022(6) C14 0.0543(12) 0.0262(9) 0.0332(9) -0.0016(7) 0.0294(9) 0.0057(8) O3 0.0972(16) 0.0834(15) 0.0646(13) 0.0131(11) -0.0043(11) 0.0421(13) C41 0.0257(8) 0.0288(8) 0.0296(8) 0.0099(7) 0.0147(7) 0.0016(6) C86 0.0231(7) 0.0182(7) 0.0255(7) 0.0091(6) 0.0036(6) 0.0058(6) C83 0.0427(10) 0.0176(7) 0.0182(7) -0.0009(6) 0.0016(7) 0.0069(7) C76 0.0217(8) 0.0344(9) 0.0483(11) 0.0256(8) 0.0101(7) 0.0008(7) C85 0.0349(9) 0.0177(7) 0.0421(10) 0.0065(7) 0.0085(8) 0.0105(7) C13 0.0370(10) 0.0259(9) 0.0629(13) 0.0122(9) 0.0200(9) 0.0189(8) C45 0.0225(7) 0.0205(7) 0.0148(6) 0.0006(5) 0.0066(6) -0.0064(5) C84 0.0407(10) 0.0180(8) 0.0334(9) 0.0002(7) 0.0055(8) 0.0028(7) C88 0.0566(16) 0.0404(13) 0.136(3) 0.0090(16) 0.0505(18) 0.0011(11) C87 0.0528(15) 0.0687(18) 0.128(3) 0.0502(19) 0.0438(18) 0.0206(13) C91 0.0257(17) 0.0262(17) 0.040(2) -0.0008(15) 0.0007(15) 0.0058(13) C91A 0.0320(18) 0.0234(16) 0.042(2) 0.0026(15) 0.0082(16) 0.0076(14) C89 0.153(5) 0.047(2) 0.069(3) 0.028(2) -0.012(3) 0.010(3) C90 0.294(15) 0.073(4) 0.064(4) 0.005(3) -0.009(7) 0.055(7) C92A 0.067(3) 0.037(2) 0.034(2) 0.0076(19) 0.009(2) 0.019(2) C92 0.039(2) 0.049(3) 0.040(2) 0.002(2) 0.0076(18) 0.011(2) C89A 0.052(6) 0.056(8) 0.039(5) 0.017(5) 0.017(4) 0.001(5) C90A 0.054(7) 0.15(3) 0.038(7) 0.020(11) 0.032(6) -0.012(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 O1 Y1 P1 129.83(3) . . ? O1 Y1 C25 96.59(4) . . ? O1 Y1 C24 123.69(4) . . ? O1 Y1 C26 96.83(4) . . ? O1 Y1 C23 145.25(4) . . ? O1 Y1 C27 123.84(4) . . ? N1 Y1 P1 60.45(3) . . ? N1 Y1 O1 88.14(4) . . ? N1 Y1 N2 96.49(4) . . ? N1 Y1 C25 113.55(4) . . ? N1 Y1 C24 97.16(4) . . ? N1 Y1 C26 144.75(4) . . ? N1 Y1 C23 112.63(4) . . ? N1 Y1 C27 143.28(4) . . ? N2 Y1 P1 60.02(3) . . ? N2 Y1 O1 89.24(4) . . ? N2 Y1 C25 149.50(4) . . ? N2 Y1 C24 144.60(4) . . ? N2 Y1 C26 118.37(4) . . ? N2 Y1 C23 114.25(4) . . ? N2 Y1 C27 101.02(4) . . ? C25 Y1 P1 130.52(3) . . ? C25 Y1 C26 31.27(4) . . ? C24 Y1 P1 99.80(3) . . ? C24 Y1 C25 30.94(4) . . ? C24 Y1 C26 51.48(4) . . ? C24 Y1 C27 51.76(4) . . ? C26 Y1 P1 131.83(3) . . ? C23 Y1 P1 84.88(3) . . ? C23 Y1 C25 50.20(4) . . ? C23 Y1 C24 30.71(4) . . ? C23 Y1 C26 50.09(4) . . ? C23 Y1 C27 30.67(4) . . ? C27 Y1 P1 101.71(3) . . ? C27 Y1 C25 51.35(4) . . ? C27 Y1 C26 30.67(4) . . ? O2 Y2 P2 134.53(3) . . ? O2 Y2 C66 142.68(4) . . ? O2 Y2 C68 93.76(4) . . ? O2 Y2 C67 120.58(4) . . ? O2 Y2 C69 94.95(4) . . ? O2 Y2 C70 122.28(4) . . ? N3 Y2 P2 60.48(3) . . ? N3 Y2 O2 91.67(4) . . ? N3 Y2 C66 112.36(4) . . ? N3 Y2 C68 118.08(4) . . ? N3 Y2 C67 99.64(4) . . ? N3 Y2 C69 148.72(4) . . ? N3 Y2 C70 142.78(4) . . ? N4 Y2 P2 60.08(3) . . ? N4 Y2 O2 91.02(4) . . ? N4 Y2 N3 95.43(4) . . ? N4 Y2 C66 113.42(4) . . ? N4 Y2 C68 145.93(4) . . ? N4 Y2 C67 144.19(4) . . ? N4 Y2 C69 114.94(4) . . ? N4 Y2 C70 98.44(4) . . ? C66 Y2 P2 82.79(3) . . ? C66 Y2 C68 50.18(4) . . ? C66 Y2 C67 30.83(4) . . ? C66 Y2 C69 49.89(4) . . ? C66 Y2 C70 30.82(4) . . ? C68 Y2 P2 130.28(3) . . ? C68 Y2 C69 31.04(4) . . ? C67 Y2 P2 100.28(3) . . ? C67 Y2 C68 30.81(4) . . ? C67 Y2 C69 51.17(4) . . ? C67 Y2 C70 51.88(4) . . ? C69 Y2 P2 127.98(3) . . ? C70 Y2 P2 97.74(3) . . ? C70 Y2 C68 51.29(4) . . ? C70 Y2 C69 30.50(4) . . ? C3 P1 Y1 169.92(5) . . ? C01L P1 Y1 79.86(4) . . ? C01L P1 C3 107.18(6) . . ? C01L P1 C1 104.22(6) . . ? C1 P1 Y1 79.16(4) . . ? C1 P1 C3 105.44(6) . . ? C46 P2 Y2 170.36(5) . . ? C44 P2 Y2 79.23(4) . . ? C44 P2 C46 106.23(6) . . ? C45 P2 Y2 79.52(5) . . ? C45 P2 C46 106.46(6) . . ? C45 P2 C44 102.85(7) . . ? C43 O1 Y1 116.93(8) . . ? C40 O1 Y1 133.68(8) . . ? C40 O1 C43 109.36(10) . . ? C86 O2 Y2 117.25(8) . . ? C83 O2 Y2 133.31(8) . . ? C83 O2 C86 109.18(11) . . ? C1 N1 Y1 113.28(8) . . ? C7 N1 Y1 130.41(9) . . ? C7 N1 C1 116.30(11) . . ? C50 N3 Y2 131.21(9) . . ? C50 N3 C44 115.61(11) . . ? C44 N3 Y2 112.95(8) . . ? C01L N2 Y1 114.25(8) . . ? C15 N2 Y1 129.42(9) . . ? C15 N2 C01L 116.33(11) . . ? C20 C19 C18 119.41(13) . . ? C20 C19 C21 120.08(13) . . ? C18 C19 C21 120.50(13) . . ? C58 N4 Y2 130.20(9) . . ? C58 N4 C45 115.54(11) . . ? C45 N4 Y2 114.22(8) . . ? C78 C77 C69 117.56(12) . . ? C78 C77 C82 119.45(12) . . ? C69 C77 C82 122.94(12) . . ? C53 C54 C57 120.01(14) . . ? C55 C54 C53 119.30(14) . . ? C55 C54 C57 120.69(14) . . ? C24 C25 Y1 73.29(7) . . ? C24 C25 C26 107.97(11) . . ? C34 C25 Y1 120.28(9) . . ? C34 C25 C24 132.27(13) . . ? C34 C25 C26 119.67(12) . . ? C26 C25 Y1 75.07(7) . . ? C25 C24 Y1 75.77(7) . . ? C25 C24 C31 128.86(12) . . ? C31 C24 Y1 119.80(9) . . ? C23 C24 Y1 74.20(7) . . ? C23 C24 C25 106.19(11) . . ? C23 C24 C31 124.70(12) . . ? C77 C78 C79 122.50(13) . . ? C67 C66 Y2 75.43(8) . . ? C67 C66 C70 111.70(12) . . ? C70 C66 Y2 76.16(8) . . ? C25 C34 C39 122.85(13) . . ? C35 C34 C25 117.67(13) . . ? C35 C34 C39 119.40(13) . . ? C67 C68 Y2 72.31(7) . . ? C67 C68 C80 132.64(12) . . ? C67 C68 C69 107.64(11) . . ? C80 C68 Y2 121.58(9) . . ? C80 C68 C69 119.57(12) . . ? C69 C68 Y2 75.33(7) . . ? C5 C3 P1 111.22(10) . . ? C5 C3 C6 110.67(12) . . ? C5 C3 C4 110.34(12) . . ? C6 C3 P1 108.14(9) . . ? C6 C3 C4 108.62(12) . . ? C4 C3 P1 107.75(9) . . ? C36 C37 C38 119.60(13) . . ? C36 C37 C26 117.41(13) . . ? C26 C37 C38 122.96(13) . . ? C91 O4 C91A 51.2(2) 2_876 2_876 ? C91 O4 C91A 128.8(2) . 2_876 ? C91A O4 C91A 180.0(3) . 2_876 ? C49 C46 P2 108.65(10) . . ? C49 C46 C47 108.43(13) . . ? C47 C46 P2 107.39(10) . . ? C48 C46 P2 111.52(10) . . ? C48 C46 C49 110.59(13) . . ? C48 C46 C47 110.14(13) . . ? C66 C67 Y2 73.75(8) . . ? C66 C67 C68 106.41(11) . . ? C66 C67 C74 123.86(12) . . ? C68 C67 Y2 76.88(7) . . ? C68 C67 C74 129.31(12) . . ? C74 C67 Y2 120.55(9) . . ? C34 C35 C36 122.59(14) . . ? C68 C80 C81 122.66(13) . . ? C79 C80 C68 117.89(13) . . ? C79 C80 C81 119.41(13) . . ? C19 C20 C15 122.48(13) . . ? C17 C18 C19 119.83(13) . . ? C17 C16 C15 121.28(13) . . ? C80 C79 C78 122.42(13) . . ? C27 C28 C30 110.85(12) . . ? C27 C28 C29 112.72(12) . . ? C29 C28 C30 109.44(13) . . ? C24 C31 C33 111.33(12) . . ? C24 C31 C32 112.52(11) . . ? C32 C31 C33 108.74(12) . . ? C37 C36 C35 122.71(13) . . ? C77 C69 Y2 123.91(9) . . ? C77 C69 C68 119.98(12) . . ? C68 C69 Y2 73.63(7) . . ? C70 C69 Y2 72.31(7) . . ? C70 C69 C77 131.82(12) . . ? C70 C69 C68 107.98(11) . . ? C51 C52 C56 119.75(14) . . ? C53 C52 C51 119.55(14) . . ? C53 C52 C56 120.70(14) . . ? C52 C51 C50 121.78(14) . . ? C61 C62 C64 120.29(13) . . ? C63 C62 C61 119.68(13) . . ? C63 C62 C64 120.03(14) . . ? C67 C74 C75 112.16(12) . . ? C67 C74 C76 110.94(12) . . ? C75 C74 C76 108.95(13) . . ? C52 C53 C54 120.65(13) . . ? C70 C71 C73 109.03(12) . . ? C70 C71 C72 112.98(12) . . ? C72 C71 C73 109.86(12) . . ? C9 C8 C7 121.06(15) . . ? C66 C70 Y2 73.02(8) . . ? C66 C70 C69 106.20(12) . . ? C66 C70 C71 123.70(12) . . ? C69 C70 Y2 77.19(7) . . ? C69 C70 C71 129.02(12) . . ? C71 C70 Y2 124.26(9) . . ? C43 C42 C41 102.68(12) . . ? N3 C50 C51 124.48(13) . . ? N3 C50 C55 118.81(12) . . ? C51 C50 C55 116.70(12) . . ? C60 C61 C62 120.07(13) . . ? C18 C17 C16 120.34(13) . . ? C18 C17 C22 120.27(14) . . ? C16 C17 C22 119.38(14) . . ? C9 C10 C11 120.60(14) . . ? N2 C01L P1 104.96(9) . . ? C62 C63 C58 121.86(13) . . ? C25 C26 Y1 73.66(7) . . ? C37 C26 Y1 120.95(9) . . ? C37 C26 C25 119.92(12) . . ? C27 C26 Y1 73.37(7) . . ? C27 C26 C25 107.68(11) . . ? C27 C26 C37 132.33(13) . . ? N2 C15 C20 118.14(12) . . ? N2 C15 C16 125.25(12) . . ? C16 C15 C20 116.61(12) . . ? C60 C59 C58 121.54(13) . . ? C8 C9 C13 119.45(16) . . ? C10 C9 C8 120.08(15) . . ? C10 C9 C13 120.46(15) . . ? C24 C23 Y1 75.09(8) . . ? C24 C23 C27 111.71(12) . . ? C27 C23 Y1 75.78(8) . . ? C61 C60 C59 119.96(14) . . ? C61 C60 C65 120.66(13) . . ? C59 C60 C65 119.37(14) . . ? C10 C11 C14 120.69(14) . . ? C12 C11 C10 119.04(15) . . ? C12 C11 C14 120.26(15) . . ? C28 C27 Y1 122.40(9) . . ? C26 C27 Y1 75.96(8) . . ? C26 C27 C28 128.57(12) . . ? C23 C27 Y1 73.54(8) . . ? C23 C27 C28 124.49(12) . . ? C23 C27 C26 106.40(12) . . ? C54 C55 C50 121.98(13) . . ? N3 C44 P2 106.21(9) . . ? N1 C1 P1 105.72(9) . . ? O1 C43 C42 104.71(12) . . ? N4 C58 C63 118.51(12) . . ? N4 C58 C59 124.61(13) . . ? C59 C58 C63 116.89(12) . . ? N1 C7 C8 124.97(13) . . ? N1 C7 C12 118.22(13) . . ? C8 C7 C12 116.81(13) . . ? C11 C12 C7 122.33(14) . . ? O1 C40 C41 104.93(12) . . ? C87 O3 C89 105.0(3) . . ? C87 O3 C89A 131.8(5) . . ? C40 C41 C42 102.06(12) . . ? O2 C86 C85 104.66(12) . . ? O2 C83 C84 105.16(12) . . ? C86 C85 C84 103.03(13) . . ? N4 C45 P2 105.15(9) . . ? C83 C84 C85 101.60(14) . . ? O3 C87 C88 108.6(2) . . ? O4 C91 C92 116.4(3) . . ? O4 C91A C92A 120.2(3) . . ? O3 C89 C90 107.7(4) . . ? C90A C89A O3 100.9(10) . . ? 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 Y1 P1 2.9004(5) . ? Y1 O1 2.3333(10) . ? Y1 N1 2.2555(12) . ? Y1 N2 2.2566(11) . ? Y1 C25 2.7063(13) . ? Y1 C24 2.6740(13) . ? Y1 C26 2.7250(13) . ? Y1 C23 2.6627(13) . ? Y1 C27 2.6914(13) . ? Y2 P2 2.9078(5) . ? Y2 O2 2.3329(10) . ? Y2 N3 2.2662(12) . ? Y2 N4 2.2490(12) . ? Y2 C66 2.6440(13) . ? Y2 C68 2.7247(13) . ? Y2 C67 2.6655(13) . ? Y2 C69 2.7472(13) . ? Y2 C70 2.6842(13) . ? P1 C3 1.8579(14) . ? P1 C01L 1.8504(14) . ? P1 C1 1.8552(14) . ? P2 C46 1.8637(14) . ? P2 C44 1.8525(14) . ? P2 C45 1.8491(14) . ? O1 C43 1.4765(17) . ? O1 C40 1.4542(16) . ? O2 C86 1.4738(17) . ? O2 C83 1.4574(18) . ? N1 C1 1.4618(17) . ? N1 C7 1.3816(17) . ? N3 C50 1.3851(17) . ? N3 C44 1.4657(17) . ? N2 C01L 1.4633(17) . ? N2 C15 1.3827(17) . ? C19 C20 1.3828(19) . ? C19 C18 1.397(2) . ? C19 C21 1.507(2) . ? N4 C58 1.3825(17) . ? N4 C45 1.4672(17) . ? C77 C78 1.371(2) . ? C77 C69 1.4343(18) . ? C77 C82 1.5083(19) . ? C54 C53 1.397(2) . ? C54 C57 1.508(2) . ? C54 C55 1.389(2) . ? C25 C24 1.4355(19) . ? C25 C34 1.4346(19) . ? C25 C26 1.4638(18) . ? C24 C31 1.5242(18) . ? C24 C23 1.4132(19) . ? C78 C79 1.419(2) . ? C66 C67 1.4113(19) . ? C66 C70 1.4162(18) . ? C34 C35 1.370(2) . ? C34 C39 1.504(2) . ? C68 C67 1.4330(19) . ? C68 C80 1.4348(19) . ? C68 C69 1.4643(18) . ? C73 C71 1.535(2) . ? C3 C5 1.5275(19) . ? C3 C6 1.5339(19) . ? C3 C4 1.5363(19) . ? C37 C36 1.369(2) . ? C37 C38 1.508(2) . ? C37 C26 1.4375(19) . ? O4 C91 1.237(4) . ? O4 C91 1.237(4) 2_876 ? O4 C91A 1.359(4) . ? O4 C91A 1.359(4) 2_876 ? C46 C49 1.533(2) . ? C46 C47 1.534(2) . ? C46 C48 1.524(2) . ? C67 C74 1.5221(18) . ? C35 C36 1.413(2) . ? C80 C79 1.368(2) . ? C80 C81 1.508(2) . ? C20 C15 1.4156(19) . ? C18 C17 1.386(2) . ? C16 C17 1.3995(19) . ? C16 C15 1.4039(19) . ? C28 C27 1.5164(19) . ? C28 C30 1.537(2) . ? C28 C29 1.526(2) . ? C31 C33 1.532(2) . ? C31 C32 1.527(2) . ? C69 C70 1.4297(19) . ? C52 C51 1.398(2) . ? C52 C53 1.383(2) . ? C52 C56 1.511(2) . ? C51 C50 1.4081(19) . ? C62 C61 1.396(2) . ? C62 C63 1.3868(19) . ? C62 C64 1.505(2) . ? C74 C75 1.525(2) . ? C74 C76 1.532(2) . ? C71 C70 1.5169(18) . ? C71 C72 1.527(2) . ? C8 C9 1.397(2) . ? C8 C7 1.409(2) . ? C42 C43 1.514(2) . ? C42 C41 1.517(2) . ? C50 C55 1.4150(19) . ? C61 C60 1.381(2) . ? C17 C22 1.507(2) . ? C10 C9 1.382(3) . ? C10 C11 1.393(2) . ? C63 C58 1.4120(19) . ? C26 C27 1.4328(19) . ? C59 C60 1.3994(19) . ? C59 C58 1.403(2) . ? C9 C13 1.510(2) . ? C23 C27 1.4164(18) . ? C60 C65 1.510(2) . ? C11 C12 1.384(2) . ? C11 C14 1.512(2) . ? C7 C12 1.415(2) . ? C40 C41 1.515(2) . ? O3 C87 1.387(4) . ? O3 C89 1.432(5) . ? O3 C89A 1.543(12) . ? C86 C85 1.513(2) . ? C83 C84 1.516(2) . ? C85 C84 1.517(2) . ? C88 C87 1.462(4) . ? C91 C92 1.499(6) . ? C91A C92A 1.515(6) . ? C89 C90 1.470(10) . ? C89A C90A 1.511(17) . ?