#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:31:52 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253841 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557868.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_1557868 loop_ _publ_author_name 'Goonesinghe, Chatura' 'Roshandel, Hootan' 'Diaz, Carlos' 'Jung, Hyuk-Joon' 'Nyamayaro, Kudzanai' 'Ezhova, Maria' 'Mehrkhodavandi, Parisa' _publ_section_title ; Cationic indium catalysts for ring opening polymerization: tuning reactivity with hemilabile ligands ; _journal_issue 25 _journal_name_full 'Chemical Science' _journal_page_first 6485 _journal_paper_doi 10.1039/D0SC01291B _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C48 H64 In N2 O4, C32 H12 B F24, 2(C4 H8 O)' _chemical_formula_sum 'C88 H92 B F24 In N2 O6' _chemical_formula_weight 1855.26 _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 2020-02-29 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2020-03-02 deposited with the CCDC. 2020-04-13 downloaded from the CCDC. ; _cell_angle_alpha 80.163(3) _cell_angle_beta 76.369(3) _cell_angle_gamma 85.869(3) _cell_formula_units_Z 2 _cell_length_a 12.616(3) _cell_length_b 13.343(3) _cell_length_c 26.255(5) _cell_measurement_reflns_used 9841 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.25 _cell_measurement_theta_min 2.23 _cell_volume 4229.7(16) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1605 _diffrn_reflns_av_unetI/netI 0.0668 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_number 18759 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.280 _diffrn_reflns_theta_min 1.550 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 0.99 _diffrn_source_power 0.0495 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.387 _exptl_absorpt_correction_T_max 0.9977 _exptl_absorpt_correction_T_min 0.9887 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. Final HKLF 4 output contains 180047 reflections, Rint = 0.2262 (72648 with I > 3sig(I), Rint = 0.1951) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.457 _exptl_crystal_description block _exptl_crystal_F_000 1904 _exptl_crystal_size_max 0.028 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.006 _refine_diff_density_max 2.236 _refine_diff_density_min -1.203 _refine_diff_density_rms 0.119 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1163 _refine_ls_number_reflns 18759 _refine_ls_number_restraints 100 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0983 _refine_ls_R_factor_gt 0.0794 _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^)+(0.0854P)^2^+20.1133P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2047 _refine_ls_wR_factor_ref 0.2140 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14576 _reflns_number_total 18759 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01291b2.cif _cod_data_source_block Complex2bTHF _cod_depositor_comments 'Adding full bibliography for 1557864--1557868.cif.' _cod_original_cell_volume 4229.9(14) _cod_database_code 1557868 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.998 _shelx_estimated_absorpt_t_min 0.989 _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 N1-C40B \\sim N1-C40A with sigma of 0.02 C41-C40B \\sim C41-C40A with sigma of 0.02 C28-C29A \\sim C28-C29B with sigma of 0.02 C30-C29A \\sim C30-C29B with sigma of 0.02 N2-C26B \\sim N2-C26A with sigma of 0.02 C27-C26B \\sim C27-C26A with sigma of 0.02 C31-C26B \\sim C31-C26A with sigma of 0.02 F24A-C80 \\sim F24B-C80 with sigma of 0.02 F22A-C80 \\sim F22B-C80 with sigma of 0.02 C80-F23A \\sim C80-F23B with sigma of 0.02 F22A-F23A \\sim F22A-F24A \\sim F22B-F23B \\sim F22B-F24B \\sim F23A-F24A \\sim F23B-F24B with sigma of 0.04 C80-F22A \\sim C80-F22B \\sim C80-F23A \\sim C80-F23B \\sim C80-F24A \\sim C80-F24B \\sim C80-C75 with sigma of 0.02 3. Rigid body (RIGU) restrains F22A, F23A, F24A, C75, C80 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F22B, F23B, F24B, C75, C80 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Others Sof(C40A)=Sof(H40A)=Sof(H40B)=1-FVAR(1) Sof(C40B)=Sof(H40C)=Sof(H40D)=FVAR(1) Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(H30C)=Sof(H30D)=1-FVAR(2) Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H30A)=Sof(H30B)=FVAR(2) Sof(C26A)=Sof(H26A)=Sof(H27C)=Sof(H27D)=1-FVAR(3) Sof(C26B)=Sof(H26B)=Sof(H27A)=Sof(H27B)=FVAR(3) Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(4) Sof(F22A)=Sof(F23A)=Sof(F24A)=FVAR(4) 5.a Ternary CH refined with riding coordinates: C26A(H26A), C26B(H26B), C33(H33) 5.b Secondary CH2 refined with riding coordinates: C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C27(H27A, H27B), C27(H27C,H27D), C28(H28A,H28B), C28(H28C,H28D), C29A(H29A,H29B), C29B(H29C,H29D), C30(H30A,H30B), C30(H30C,H30D), C32(H32A,H32B), C40A(H40A, H40B), C40B(H40C,H40D), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B) 5.c Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44), C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C74(H74), C76(H76), C78(H78) 5.d Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C) ; _shelx_res_file ; TITL pm217_0m_4_a.res in P-1 pm217_0m_4.res created by SHELXL-2017/1 at 09:12:15 on 29-Feb-2020 REM Old TITL pm217_0m_4 in P1 REM SHELXT solution in P-1 REM R1 0.170, Rweak 0.028, Alpha 0.069, Orientation as input REM Formula found by SHELXT: C85 B F25 In N7 O4 CELL 0.71073 12.6163 13.3433 26.255 80.163 76.369 85.869 ZERR 2 0.0025 0.0026 0.0049 0.003 0.003 0.003 LATT 1 SFAC C H B F In N O UNIT 176 184 2 48 2 4 12 SADI N1 C40B N1 C40A SADI C41 C40B C41 C40A SADI C28 C29A C28 C29B SADI C30 C29A C30 C29B SADI N2 C26B N2 C26A SADI C27 C26B C27 C26A SADI C31 C26B C31 C26A SADI F24A C80 F24B C80 SADI F22A C80 F22B C80 SADI C80 F23A C80 F23B SADI 0.04 F22A F23A F22A F24A F22B F23B F22B F24B F23A F24A F23B F24B SADI C80 F22A C80 F22B C80 F23A C80 F23B C80 F24A C80 F24B C80 C75 RIGU F22A F23A F24A C75 C80 RIGU F22B F23B F24B C75 C80 L.S. 5 0 0 PLAN 20 SIZE 0.006 0.015 0.028 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 53 acta OMIT 2 -1 4 OMIT -4 4 20 REM REM REM WGHT 0.085400 20.113300 FVAR 0.32783 0.48885 0.62779 0.42470 0.66208 IN1 5 0.168463 0.661421 0.752526 11.00000 0.02761 0.02180 = 0.03394 -0.00942 -0.00704 -0.00202 O1 7 0.245006 0.671731 0.670529 11.00000 0.03193 0.02474 = 0.03118 -0.00935 -0.00394 -0.00674 O2 7 0.059687 0.609472 0.961741 11.00000 0.05300 0.04620 = 0.04923 -0.00520 -0.02180 -0.00783 O3 7 0.075355 0.818286 0.727777 11.00000 0.03819 0.03185 = 0.06760 -0.00713 -0.00383 0.00923 O4 7 0.297298 0.528900 0.766122 11.00000 0.04013 0.02840 = 0.04289 -0.01685 -0.01427 0.01081 N1 6 0.150099 0.683694 0.845644 11.00000 0.03306 0.02999 = 0.03233 -0.01060 -0.00776 -0.00482 N2 6 0.288920 0.770443 0.752728 11.00000 0.04282 0.02975 = 0.04436 -0.01844 -0.00124 -0.00974 C0AA 1 -0.035739 0.854339 0.744547 11.00000 0.04116 0.04836 = 0.07296 -0.00547 0.00109 0.01091 AFIX 23 H0AA 2 -0.040292 0.905767 0.768124 11.00000 -1.20000 H0AB 2 -0.082984 0.797386 0.763784 11.00000 -1.20000 AFIX 0 C1 1 0.246728 0.329166 0.624700 11.00000 0.05667 0.02617 = 0.03907 -0.01020 -0.00409 -0.00990 AFIX 43 H1 2 0.234567 0.259190 0.638151 11.00000 -1.20000 AFIX 0 C1AA 1 -0.070572 0.901974 0.692880 11.00000 0.04986 0.06005 = 0.08511 0.00452 -0.02336 0.00336 AFIX 23 H1AA 2 -0.112529 0.853445 0.681454 11.00000 -1.20000 H1AB 2 -0.116044 0.964703 0.697918 11.00000 -1.20000 AFIX 0 C2 1 0.160399 0.396615 0.622009 11.00000 0.03941 0.03930 = 0.04564 -0.01571 -0.00339 -0.01065 AFIX 43 H2 2 0.087935 0.373367 0.633791 11.00000 -1.20000 AFIX 0 C2AA 1 0.032665 0.925325 0.653476 11.00000 0.06432 0.09314 = 0.06411 0.00360 -0.01523 0.01191 AFIX 23 H2AA 2 0.037132 0.999551 0.640973 11.00000 -1.20000 H2AB 2 0.037521 0.890642 0.622506 11.00000 -1.20000 AFIX 0 C3 1 0.178200 0.498834 0.602148 11.00000 0.03443 0.03597 = 0.04311 -0.01412 -0.01016 -0.00068 AFIX 43 H3 2 0.117603 0.544541 0.599790 11.00000 -1.20000 AFIX 0 C3AA 1 0.122542 0.888035 0.680607 11.00000 0.04727 0.03721 = 0.06305 0.00185 -0.00257 0.00503 AFIX 23 H3AA 2 0.180756 0.852865 0.656958 11.00000 -1.20000 H3AB 2 0.154576 0.945712 0.690280 11.00000 -1.20000 AFIX 0 C4 1 0.282362 0.535028 0.585806 11.00000 0.03925 0.03038 = 0.02815 -0.01281 -0.00842 -0.00492 C5 1 0.368273 0.465382 0.588927 11.00000 0.03784 0.03379 = 0.04078 -0.01475 -0.00587 -0.00456 AFIX 43 H5 2 0.440980 0.488141 0.577819 11.00000 -1.20000 AFIX 0 C6 1 0.350437 0.363548 0.607851 11.00000 0.04913 0.02959 = 0.04775 -0.01460 -0.00552 0.00128 AFIX 43 H6 2 0.410774 0.317056 0.609158 11.00000 -1.20000 AFIX 0 C7 1 0.308012 0.645471 0.561341 11.00000 0.03846 0.02686 = 0.03180 -0.00697 -0.00950 -0.00458 C8 1 0.362676 0.645925 0.502858 11.00000 0.05897 0.04266 = 0.03434 -0.00791 -0.01701 -0.01383 AFIX 137 H8A 2 0.383666 0.715246 0.486118 11.00000 -1.50000 H8B 2 0.311599 0.622100 0.484961 11.00000 -1.50000 H8C 2 0.427846 0.600719 0.499962 11.00000 -1.50000 AFIX 0 C9 1 0.205210 0.715506 0.563072 11.00000 0.04085 0.03126 = 0.04349 -0.00501 -0.02020 -0.00076 AFIX 137 H9A 2 0.163988 0.712520 0.599914 11.00000 -1.50000 H9B 2 0.159545 0.692988 0.541996 11.00000 -1.50000 H9C 2 0.226650 0.785597 0.548408 11.00000 -1.50000 AFIX 0 C10 1 0.384206 0.686233 0.590994 11.00000 0.03522 0.02194 = 0.03062 -0.00463 -0.01079 -0.00149 C11 1 0.490182 0.709098 0.566682 11.00000 0.03764 0.02193 = 0.02953 -0.00642 -0.00702 0.00072 AFIX 43 H11 2 0.515786 0.699566 0.530738 11.00000 -1.20000 AFIX 0 C12 1 0.563473 0.745766 0.591517 11.00000 0.02735 0.02264 = 0.03441 -0.00302 -0.00561 0.00150 C13 1 0.523292 0.765310 0.641534 11.00000 0.03489 0.02627 = 0.03495 -0.00309 -0.01394 -0.00414 AFIX 43 H13 2 0.569745 0.793545 0.658689 11.00000 -1.20000 AFIX 0 C14 1 0.414852 0.745150 0.668971 11.00000 0.03208 0.02557 = 0.02894 -0.00626 -0.00786 -0.00283 C15 1 0.344041 0.698337 0.645317 11.00000 0.03218 0.01982 = 0.03330 -0.00749 -0.01041 0.00108 C16 1 0.667172 1.027317 0.439266 11.00000 0.03723 0.03181 = 0.04908 -0.00072 -0.01485 -0.00582 AFIX 43 H16 2 0.662628 1.084977 0.412976 11.00000 -1.20000 AFIX 0 C17 1 0.627771 1.032863 0.492580 11.00000 0.04149 0.02543 = 0.05091 -0.00761 -0.00793 -0.00053 AFIX 43 H17 2 0.596398 1.095220 0.502964 11.00000 -1.20000 AFIX 0 C18 1 0.633332 0.950179 0.530381 11.00000 0.03428 0.02973 = 0.03863 -0.00869 -0.00469 0.00104 AFIX 43 H18 2 0.604931 0.955871 0.566685 11.00000 -1.20000 AFIX 0 C19 1 0.680087 0.856583 0.516989 11.00000 0.02922 0.02566 = 0.03800 -0.00369 -0.01008 -0.00432 C20 1 0.720307 0.851949 0.463548 11.00000 0.03196 0.03027 = 0.04070 -0.00994 -0.00733 -0.00163 AFIX 43 H20 2 0.753259 0.790211 0.453000 11.00000 -1.20000 AFIX 0 C21 1 0.713160 0.936324 0.425119 11.00000 0.04502 0.03998 = 0.03225 -0.00801 -0.00768 -0.01068 AFIX 43 H21 2 0.740309 0.931186 0.388667 11.00000 -1.20000 AFIX 0 C22 1 0.681255 0.765958 0.560740 11.00000 0.02886 0.02903 = 0.03817 -0.00221 -0.00405 0.00146 C23 1 0.733266 0.669850 0.538726 11.00000 0.03658 0.03090 = 0.05469 0.00055 0.00255 0.01044 AFIX 137 H23A 2 0.731198 0.613195 0.568080 11.00000 -1.50000 H23B 2 0.809203 0.682391 0.520012 11.00000 -1.50000 H23C 2 0.692559 0.652685 0.514050 11.00000 -1.50000 AFIX 0 C24 1 0.752103 0.791821 0.597104 11.00000 0.02656 0.05717 = 0.04611 0.00399 -0.01176 -0.00739 AFIX 137 H24A 2 0.722302 0.853699 0.611480 11.00000 -1.50000 H24B 2 0.827079 0.802879 0.576528 11.00000 -1.50000 H24C 2 0.751849 0.735283 0.626363 11.00000 -1.50000 AFIX 0 C25 1 0.379413 0.782951 0.718245 11.00000 0.04234 0.03719 = 0.03861 -0.01175 -0.00725 -0.02013 AFIX 43 H25 2 0.430294 0.823081 0.726582 11.00000 -1.20000 AFIX 0 PART 2 C26A 1 0.246080 0.836258 0.795596 -41.00000 0.02388 0.01579 = 0.04463 -0.01574 -0.01211 0.00430 AFIX 13 H26A 2 0.179580 0.872112 0.785839 -41.00000 -1.20000 AFIX 0 PART 0 PART 1 C26B 1 0.294489 0.808055 0.803809 41.00000 0.01924 0.02546 = 0.03567 -0.01094 -0.00904 0.00533 AFIX 13 H26B 2 0.359883 0.771782 0.814551 41.00000 -1.20000 AFIX 0 PART 0 C27 1 0.319703 0.919284 0.793415 11.00000 0.03963 0.03375 = 0.04509 -0.01581 -0.00752 -0.00739 PART 1 AFIX 23 H27A 2 0.399149 0.925834 0.778696 41.00000 -1.20000 H27B 2 0.282167 0.954118 0.765821 41.00000 -1.20000 AFIX 23 PART 0 PART 2 H27C 2 0.319927 0.968986 0.760750 -41.00000 -1.20000 H27D 2 0.394890 0.890431 0.791137 -41.00000 -1.20000 AFIX 0 PART 0 C28 1 0.287942 0.974046 0.840508 11.00000 0.05629 0.03013 = 0.04478 -0.01766 -0.01259 -0.00832 PART 1 AFIX 23 H28A 2 0.352349 1.010186 0.842468 31.00000 -1.20000 H28B 2 0.230934 1.026395 0.833920 31.00000 -1.20000 AFIX 23 PART 0 PART 2 H28C 2 0.349312 0.965632 0.858594 -31.00000 -1.20000 H28D 2 0.279941 1.047532 0.827103 -31.00000 -1.20000 AFIX 0 PART 0 PART 1 C29A 1 0.247234 0.912276 0.892603 31.00000 0.03933 0.05583 = 0.05065 -0.02917 -0.00982 -0.00851 AFIX 23 H29A 2 0.206775 0.957697 0.917242 31.00000 -1.20000 H29B 2 0.310536 0.881769 0.906645 31.00000 -1.20000 AFIX 0 PART 0 PART 2 C29B 1 0.190338 0.944438 0.879648 -31.00000 0.02762 0.02156 = 0.02871 -0.01060 -0.01427 0.00878 AFIX 23 H29C 2 0.126667 0.977937 0.866936 -31.00000 -1.20000 H29D 2 0.192156 0.969566 0.912786 -31.00000 -1.20000 AFIX 0 PART 0 C30 1 0.174224 0.828723 0.892377 11.00000 0.03419 0.03052 = 0.03407 -0.01059 -0.00886 0.00034 PART 1 AFIX 23 H30A 2 0.172826 0.777822 0.924715 31.00000 -1.20000 H30B 2 0.099156 0.857750 0.894430 31.00000 -1.20000 AFIX 23 PART 0 PART 2 H30C 2 0.217828 0.798640 0.918346 -31.00000 -1.20000 H30D 2 0.096491 0.816390 0.909395 -31.00000 -1.20000 AFIX 0 PART 0 C31 1 0.205935 0.775192 0.845085 11.00000 0.09605 0.05138 = 0.04273 -0.02597 0.01415 -0.04356 C32 1 0.029454 0.568606 0.775416 11.00000 0.04968 0.04973 = 0.06890 -0.01702 -0.00754 -0.01724 AFIX 23 H32A 2 0.044019 0.513186 0.803437 11.00000 -1.20000 H32B 2 -0.032144 0.610668 0.792558 11.00000 -1.20000 AFIX 0 C33 1 -0.010724 0.520277 0.737443 11.00000 0.04809 0.05068 = 0.08345 -0.02767 -0.01954 -0.00400 AFIX 13 H33 2 0.050978 0.480206 0.717929 11.00000 -1.20000 AFIX 0 C34 1 -0.052219 0.601283 0.697003 11.00000 0.05461 0.05404 = 0.06901 -0.01679 -0.02819 -0.00248 AFIX 137 H34A 2 -0.119523 0.634129 0.714779 11.00000 -1.50000 H34B 2 -0.066903 0.568951 0.668659 11.00000 -1.50000 H34C 2 0.003286 0.652468 0.681761 11.00000 -1.50000 AFIX 0 C35 1 -0.102831 0.447069 0.767023 11.00000 0.06766 0.07109 = 0.07917 0.00041 -0.03143 -0.04148 AFIX 137 H35A 2 -0.076439 0.396967 0.793532 11.00000 -1.50000 H35B 2 -0.124995 0.411866 0.741553 11.00000 -1.50000 H35C 2 -0.165488 0.485935 0.784748 11.00000 -1.50000 AFIX 0 PART 2 C40A 1 0.160718 0.586273 0.879462 -21.00000 0.06054 0.01820 = 0.03737 -0.00553 0.00305 -0.01150 AFIX 23 H40A 2 0.227926 0.549830 0.863110 -21.00000 -1.20000 H40B 2 0.097998 0.544453 0.880993 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C40B 1 0.209998 0.603581 0.876373 21.00000 0.06354 0.02533 = 0.04297 -0.00231 -0.01306 -0.00415 AFIX 23 H40C 2 0.288290 0.619494 0.867608 21.00000 -1.20000 H40D 2 0.203878 0.536956 0.865696 21.00000 -1.20000 AFIX 0 PART 0 C41 1 0.165426 0.596151 0.936137 11.00000 0.07551 0.02703 = 0.03470 -0.00755 -0.00717 0.01177 C42 1 0.230521 0.589983 0.970085 11.00000 0.04621 0.03905 = 0.06235 -0.00121 -0.00587 0.01477 AFIX 43 H42 2 0.307664 0.580440 0.962147 11.00000 -1.20000 AFIX 0 C43 1 0.162205 0.600429 1.020128 11.00000 0.05331 0.04145 = 0.04437 -0.01281 -0.01919 0.00808 AFIX 43 H43 2 0.184085 0.598988 1.052486 11.00000 -1.20000 AFIX 0 C44 1 0.061642 0.612616 1.012715 11.00000 0.04939 0.05066 = 0.03681 -0.00370 -0.00516 0.00243 AFIX 43 H44 2 -0.001255 0.622346 1.039783 11.00000 -1.20000 AFIX 0 C45 1 0.405109 0.532573 0.775287 11.00000 0.03428 0.05733 = 0.05983 -0.00560 -0.01822 0.01134 AFIX 23 H45A 2 0.406243 0.505527 0.812701 11.00000 -1.20000 H45B 2 0.431037 0.603085 0.766613 11.00000 -1.20000 AFIX 0 C46 1 0.474533 0.465497 0.738034 11.00000 0.05620 0.06972 = 0.12765 -0.01197 0.00735 0.02492 AFIX 23 H46A 2 0.502815 0.505428 0.702554 11.00000 -1.20000 H46B 2 0.536880 0.433410 0.752387 11.00000 -1.20000 AFIX 0 C47 1 0.400195 0.388823 0.735115 11.00000 0.12946 0.08310 = 0.08402 -0.04678 -0.05135 0.06801 AFIX 23 H47A 2 0.397004 0.331656 0.764880 11.00000 -1.20000 H47B 2 0.423605 0.361826 0.701202 11.00000 -1.20000 AFIX 0 C48 1 0.292883 0.443551 0.738686 11.00000 0.08492 0.02842 = 0.05725 -0.02184 -0.03205 0.01861 AFIX 23 H48A 2 0.280112 0.468257 0.702800 11.00000 -1.20000 H48B 2 0.233339 0.398151 0.758849 11.00000 -1.20000 AFIX 0 F1 4 0.198788 1.329632 0.916495 11.00000 0.02349 0.05076 = 0.09334 -0.03722 -0.01045 0.01092 F2 4 0.232713 1.169431 0.927726 11.00000 0.03078 0.04964 = 0.07679 -0.00293 -0.00663 -0.00920 F3 4 0.234812 1.248291 0.850570 11.00000 0.02641 0.08706 = 0.06054 -0.02894 -0.02186 0.00080 F4 4 0.503251 1.542275 0.903014 11.00000 0.05105 0.02614 = 0.11494 -0.02530 -0.03802 0.01096 F5 4 0.572664 1.444419 0.959218 11.00000 0.14463 0.04734 = 0.07150 -0.02155 -0.05942 -0.01410 F6 4 0.666369 1.485362 0.882534 11.00000 0.03794 0.05376 = 0.13327 -0.05556 0.00273 -0.01570 F7 4 0.730458 0.706361 0.797963 11.00000 0.06402 0.06624 = 0.08500 -0.04892 -0.04016 0.03950 F8 4 0.565021 0.699489 0.797745 11.00000 0.05781 0.05464 = 0.08271 -0.04181 -0.00275 -0.01861 F9 4 0.662931 0.805133 0.740497 11.00000 0.11653 0.03645 = 0.03716 -0.01747 -0.01658 0.00287 F10 4 0.431492 0.764321 0.979827 11.00000 0.10947 0.04328 = 0.04614 -0.00385 0.00595 -0.03924 F11 4 0.549046 0.845053 1.002209 11.00000 0.04982 0.08179 = 0.03458 -0.00292 -0.01509 0.00744 F12 4 0.404015 0.921238 0.987718 11.00000 0.04368 0.05159 = 0.04472 -0.00454 0.00292 0.00596 F13 4 0.391067 1.119907 0.680175 11.00000 0.02797 0.05421 = 0.05128 -0.01520 -0.01727 -0.00445 F14 4 0.518850 1.006392 0.665837 11.00000 0.06376 0.02490 = 0.04569 -0.00995 -0.02606 -0.00245 F15 4 0.510152 1.137280 0.606183 11.00000 0.04799 0.03876 = 0.03303 -0.00883 -0.01807 -0.00516 F16 4 0.858695 1.372700 0.648073 11.00000 0.04950 0.05971 = 0.08472 0.00252 -0.00963 -0.02414 F17 4 0.722555 1.469021 0.667944 11.00000 0.07040 0.02722 = 0.10049 -0.01175 -0.00515 -0.01242 F18 4 0.752333 1.402607 0.596499 11.00000 0.15027 0.09046 = 0.05161 0.02619 -0.04631 -0.08176 F19 4 0.826114 1.148640 0.978725 11.00000 0.04118 0.13873 = 0.04234 -0.02134 -0.01471 -0.00632 F20 4 0.995813 1.155279 0.950313 11.00000 0.04080 0.09458 = 0.05433 -0.02035 -0.02431 -0.01573 PART 2 F21 4 0.919390 1.013973 0.964025 11.00000 0.22024 0.04744 = 0.08551 0.00901 -0.11004 -0.01359 PART 0 PART 1 F22A 4 1.126933 1.075263 0.745364 51.00000 0.06505 0.07633 = 0.07302 -0.01197 0.00832 0.03787 PART 0 PART 2 F22B 4 1.157660 1.121634 0.762112 -51.00000 0.02301 0.10850 = 0.05309 0.01301 0.00052 0.01971 PART 0 PART 1 F23A 4 1.136872 1.228016 0.754319 51.00000 0.06474 0.15798 = 0.08183 -0.06499 0.02402 -0.07527 PART 0 PART 2 F23B 4 1.089599 1.265208 0.742107 -51.00000 0.06741 0.04851 = 0.08351 -0.00522 0.03688 -0.01811 PART 0 PART 1 F24A 4 1.041817 1.186399 0.705221 51.00000 0.02378 0.11839 = 0.04624 -0.00304 -0.00110 0.00320 PART 0 PART 2 F24B 4 1.058525 1.150047 0.705056 -51.00000 0.02892 0.12208 = 0.06037 -0.05617 -0.00083 0.01468 PART 0 C49 1 0.568213 1.213979 0.853597 11.00000 0.01918 0.01955 = 0.02942 -0.00734 -0.00963 0.00526 C50 1 0.601389 1.300686 0.868886 11.00000 0.02196 0.02437 = 0.03400 -0.00690 -0.01187 0.00011 AFIX 43 H50 2 0.677182 1.312148 0.862472 11.00000 -1.20000 AFIX 0 C51 1 0.528009 1.369356 0.892767 11.00000 0.02854 0.02013 = 0.03253 -0.00668 -0.01281 0.00084 C52 1 0.417097 1.356822 0.903154 11.00000 0.02765 0.02055 = 0.03122 -0.00786 -0.00901 0.00541 AFIX 43 H52 2 0.366912 1.403490 0.920604 11.00000 -1.20000 AFIX 0 C53 1 0.381101 1.273849 0.887305 11.00000 0.02007 0.02545 = 0.03472 -0.00776 -0.00977 -0.00025 C54 1 0.454802 1.204932 0.863496 11.00000 0.02233 0.02237 = 0.03713 -0.00856 -0.01276 -0.00026 AFIX 43 H54 2 0.427521 1.148678 0.853314 11.00000 -1.20000 AFIX 0 C55 1 0.262764 1.255926 0.895612 11.00000 0.02201 0.03434 = 0.04767 -0.01640 -0.00599 0.00427 C56 1 0.568132 1.459837 0.908955 11.00000 0.03344 0.02570 = 0.04906 -0.01663 -0.01599 0.00580 C57 1 0.613864 1.017432 0.842175 11.00000 0.01910 0.02005 = 0.03024 -0.00686 -0.01284 0.00544 C58 1 0.560775 0.983846 0.894125 11.00000 0.02251 0.02276 = 0.03028 -0.00732 -0.01022 0.00120 AFIX 43 H58 2 0.541067 1.032048 0.917798 11.00000 -1.20000 AFIX 0 C59 1 0.534989 0.882889 0.913237 11.00000 0.02666 0.02299 = 0.03142 -0.00382 -0.01123 0.00035 C60 1 0.562063 0.809541 0.879673 11.00000 0.02802 0.01986 = 0.03837 -0.00570 -0.01437 0.00121 AFIX 43 H60 2 0.543980 0.740395 0.892158 11.00000 -1.20000 AFIX 0 C61 1 0.615480 0.840829 0.828252 11.00000 0.02467 0.02261 = 0.03433 -0.00977 -0.01558 0.00530 C62 1 0.643110 0.941712 0.809248 11.00000 0.02171 0.02343 = 0.02861 -0.00602 -0.01132 0.00172 AFIX 43 H62 2 0.682267 0.959968 0.773561 11.00000 -1.20000 AFIX 0 C63 1 0.644240 0.764008 0.791214 11.00000 0.03644 0.02709 = 0.03519 -0.01316 -0.01197 0.00356 C64 1 0.479895 0.852506 0.969763 11.00000 0.03973 0.02880 = 0.03890 -0.00369 -0.00924 -0.00339 C65 1 0.641291 1.173258 0.758794 11.00000 0.02286 0.01734 = 0.02931 -0.00884 -0.00751 0.00556 C66 1 0.575299 1.128379 0.733819 11.00000 0.02087 0.02245 = 0.03124 -0.00661 -0.00815 0.00202 AFIX 43 H66 2 0.533844 1.071740 0.753108 11.00000 -1.20000 AFIX 0 C67 1 0.567991 1.163296 0.682010 11.00000 0.02449 0.02578 = 0.02978 -0.00805 -0.01241 0.00200 C68 1 0.624399 1.246463 0.652739 11.00000 0.03655 0.02697 = 0.03173 -0.00689 -0.01328 0.00166 AFIX 43 H68 2 0.619948 1.269799 0.617012 11.00000 -1.20000 AFIX 0 C69 1 0.688157 1.295426 0.676952 11.00000 0.03570 0.02359 = 0.03706 -0.00484 -0.01160 -0.00231 C70 1 0.695599 1.259314 0.728572 11.00000 0.02785 0.02528 = 0.03372 -0.00804 -0.01351 -0.00144 AFIX 43 H70 2 0.739390 1.294303 0.744245 11.00000 -1.20000 AFIX 0 C71 1 0.497258 1.107631 0.658067 11.00000 0.03476 0.02772 = 0.03371 -0.00762 -0.01613 0.00336 C72 1 0.752438 1.384743 0.647175 11.00000 0.06225 0.03770 = 0.04047 -0.00180 -0.02327 -0.01300 C73 1 0.774776 1.138147 0.828332 11.00000 0.02560 0.01530 = 0.03274 -0.00588 -0.00934 0.00011 C74 1 0.868085 1.146366 0.787094 11.00000 0.02445 0.02301 = 0.03573 -0.00769 -0.01196 0.00355 AFIX 43 H74 2 0.860227 1.150452 0.751683 11.00000 -1.20000 AFIX 0 C75 1 0.972738 1.148797 0.796062 11.00000 0.02265 0.02543 = 0.04245 -0.00700 -0.00828 -0.00001 C76 1 0.986852 1.139732 0.847553 11.00000 0.01983 0.03299 = 0.04645 -0.00654 -0.01276 0.00122 AFIX 43 H76 2 1.057565 1.142154 0.853985 11.00000 -1.20000 AFIX 0 C77 1 0.896270 1.127131 0.889256 11.00000 0.02932 0.02639 = 0.03690 -0.00447 -0.01585 -0.00191 C78 1 0.792901 1.126801 0.879839 11.00000 0.02329 0.02540 = 0.03288 -0.00582 -0.00696 -0.00132 AFIX 43 H78 2 0.731994 1.118608 0.909258 11.00000 -1.20000 AFIX 0 C79 1 0.911077 1.110004 0.944961 11.00000 0.04023 0.04763 = 0.04130 -0.00444 -0.02297 -0.00251 C80 1 1.066751 1.164118 0.752046 11.00000 0.02747 0.04826 = 0.04966 -0.00809 -0.00865 -0.00001 B1 3 0.650602 1.135041 0.820394 11.00000 0.01965 0.02111 = 0.03066 -0.00889 -0.00852 0.00257 O5 7 -0.086035 0.741793 0.869743 11.00000 0.03851 0.04124 = 0.04898 -0.01894 -0.00514 -0.00207 C81 1 -0.132745 0.833568 0.889074 11.00000 0.03669 0.04219 = 0.05868 -0.01772 -0.01527 0.00272 AFIX 23 H81A 2 -0.195537 0.859739 0.873523 11.00000 -1.20000 H81B 2 -0.077873 0.886954 0.880479 11.00000 -1.20000 AFIX 0 C82 1 -0.168552 0.801713 0.947691 11.00000 0.04133 0.06313 = 0.05927 -0.02517 -0.01166 0.00746 AFIX 23 H82A 2 -0.227195 0.848032 0.963577 11.00000 -1.20000 H82B 2 -0.106782 0.799824 0.965162 11.00000 -1.20000 AFIX 0 C83 1 -0.210318 0.695389 0.952159 11.00000 0.04261 0.05354 = 0.05342 -0.00710 -0.00667 0.00353 AFIX 23 H83A 2 -0.193653 0.649986 0.983473 11.00000 -1.20000 H83B 2 -0.290122 0.697857 0.955111 11.00000 -1.20000 AFIX 0 C84 1 -0.149859 0.659325 0.901322 11.00000 0.03899 0.04226 = 0.04917 -0.01211 -0.01218 -0.00391 AFIX 23 H84A 2 -0.102024 0.599336 0.909173 11.00000 -1.20000 H84B 2 -0.202149 0.639922 0.882181 11.00000 -1.20000 AFIX 0 O6 7 0.121669 0.856964 0.384381 11.00000 0.05762 0.07414 = 0.11431 -0.03683 -0.00638 0.00396 C85 1 0.181455 0.902005 0.414293 11.00000 0.05197 0.07827 = 0.12334 -0.04771 -0.00534 -0.00813 AFIX 23 H85A 2 0.223487 0.959494 0.391491 11.00000 -1.20000 H85B 2 0.233211 0.851113 0.427986 11.00000 -1.20000 AFIX 0 C86 1 0.102374 0.938339 0.458619 11.00000 0.05235 0.10891 = 0.07952 -0.02107 -0.01985 0.00550 AFIX 23 H86A 2 0.074801 1.008318 0.448049 11.00000 -1.20000 H86B 2 0.134699 0.936701 0.489656 11.00000 -1.20000 AFIX 0 C87 1 0.011537 0.860946 0.470463 11.00000 0.05251 0.10492 = 0.09488 0.00475 -0.02051 -0.00832 AFIX 23 H87A 2 0.012135 0.813573 0.503825 11.00000 -1.20000 H87B 2 -0.061064 0.895942 0.473491 11.00000 -1.20000 AFIX 0 C88 1 0.037950 0.806142 0.424391 11.00000 0.05952 0.05639 = 0.16785 -0.03254 0.02113 -0.00575 AFIX 23 H88A 2 0.062569 0.735343 0.435486 11.00000 -1.20000 H88B 2 -0.027897 0.803854 0.410307 11.00000 -1.20000 AFIX 0 HKLF 4 REM pm217_0m_4_a.res in P-1 REM R1 = 0.0794 for 14576 Fo > 4sig(Fo) and 0.0983 for all 18759 data REM 1163 parameters refined using 100 restraints END WGHT 0.0855 20.0856 REM Highest difference peak 2.236, deepest hole -1.203, 1-sigma level 0.119 Q1 1 0.1274 0.6110 0.7804 11.00000 0.05 2.24 Q2 1 0.2087 0.7031 0.7244 11.00000 0.05 1.94 Q3 1 0.1422 0.6519 0.7971 11.00000 0.05 1.59 Q4 1 0.6572 1.4416 0.6202 11.00000 0.05 1.00 Q5 1 0.0412 0.7736 0.7590 11.00000 0.05 0.91 Q6 1 0.7653 0.7773 0.7638 11.00000 0.05 0.90 Q7 1 0.8407 1.0732 0.9777 11.00000 0.05 0.84 Q8 1 0.0983 0.6591 0.7368 11.00000 0.05 0.82 Q9 1 0.0158 0.4402 0.8314 11.00000 0.05 0.80 Q10 1 1.0002 1.0383 0.9410 11.00000 0.05 0.76 Q11 1 0.0575 0.5215 0.7603 11.00000 0.05 0.74 Q12 1 0.6302 0.6718 0.8105 11.00000 0.05 0.69 Q13 1 0.8138 1.3826 0.6160 11.00000 0.05 0.69 Q14 1 0.2304 0.6691 0.7661 11.00000 0.05 0.65 Q15 1 0.2297 0.7170 0.7847 11.00000 0.05 0.63 Q16 1 0.0533 0.6765 0.7772 11.00000 0.05 0.63 Q17 1 0.2883 0.6391 0.7244 11.00000 0.05 0.61 Q18 1 -0.0015 0.4807 0.7840 11.00000 0.05 0.61 Q19 1 0.6351 1.4540 0.9221 11.00000 0.05 0.60 Q20 1 -0.0619 0.5641 0.7637 11.00000 0.05 0.59 ; _shelx_res_checksum 6045 _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 In1 In 0.16846(3) 0.66142(2) 0.75253(2) 0.02711(11) Uani 1 1 d . . . . . O1 O 0.2450(3) 0.6717(2) 0.67053(13) 0.0289(7) Uani 1 1 d . . . . . O2 O 0.0597(4) 0.6095(3) 0.96174(17) 0.0477(10) Uani 1 1 d . . . . . O3 O 0.0754(3) 0.8183(3) 0.72778(18) 0.0479(10) Uani 1 1 d . . . . . O4 O 0.2973(3) 0.5289(3) 0.76612(15) 0.0356(8) Uani 1 1 d . . . . . N1 N 0.1501(3) 0.6837(3) 0.84564(17) 0.0309(9) Uani 1 1 d D . . . . N2 N 0.2889(4) 0.7704(3) 0.75273(19) 0.0385(11) Uani 1 1 d D . . . . C0AA C -0.0357(5) 0.8543(5) 0.7445(3) 0.0577(17) Uani 1 1 d . . . . . H0AA H -0.040292 0.905767 0.768124 0.069 Uiso 1 1 calc R U . . . H0AB H -0.082984 0.797386 0.763784 0.069 Uiso 1 1 calc R U . . . C1 C 0.2467(5) 0.3292(4) 0.6247(2) 0.0408(13) Uani 1 1 d . . . . . H1 H 0.234567 0.259190 0.638151 0.049 Uiso 1 1 calc R U . . . C1AA C -0.0706(6) 0.9020(6) 0.6929(3) 0.066(2) Uani 1 1 d . . . . . H1AA H -0.112529 0.853445 0.681454 0.079 Uiso 1 1 calc R U . . . H1AB H -0.116044 0.964703 0.697918 0.079 Uiso 1 1 calc R U . . . C2 C 0.1604(5) 0.3966(4) 0.6220(2) 0.0410(13) Uani 1 1 d . . . . . H2 H 0.087935 0.373367 0.633791 0.049 Uiso 1 1 calc R U . . . C2AA C 0.0327(7) 0.9253(8) 0.6535(3) 0.076(2) Uani 1 1 d . . . . . H2AA H 0.037132 0.999551 0.640973 0.092 Uiso 1 1 calc R U . . . H2AB H 0.037521 0.890642 0.622506 0.092 Uiso 1 1 calc R U . . . C3 C 0.1782(4) 0.4988(4) 0.6021(2) 0.0367(12) Uani 1 1 d . . . . . H3 H 0.117603 0.544541 0.599790 0.044 Uiso 1 1 calc R U . . . C3AA C 0.1225(5) 0.8880(5) 0.6806(3) 0.0524(16) Uani 1 1 d . . . . . H3AA H 0.180756 0.852865 0.656958 0.063 Uiso 1 1 calc R U . . . H3AB H 0.154576 0.945712 0.690280 0.063 Uiso 1 1 calc R U . . . C4 C 0.2824(4) 0.5350(4) 0.5858(2) 0.0313(10) Uani 1 1 d . . . . . C5 C 0.3683(5) 0.4654(4) 0.5889(2) 0.0368(12) Uani 1 1 d . . . . . H5 H 0.440980 0.488141 0.577819 0.044 Uiso 1 1 calc R U . . . C6 C 0.3504(5) 0.3635(4) 0.6079(2) 0.0422(13) Uani 1 1 d . . . . . H6 H 0.410774 0.317056 0.609158 0.051 Uiso 1 1 calc R U . . . C7 C 0.3080(4) 0.6455(4) 0.5613(2) 0.0317(11) Uani 1 1 d . . . . . C8 C 0.3627(5) 0.6459(4) 0.5029(2) 0.0434(13) Uani 1 1 d . . . . . H8A H 0.383666 0.715246 0.486118 0.065 Uiso 1 1 calc R U . . . H8B H 0.311599 0.622100 0.484961 0.065 Uiso 1 1 calc R U . . . H8C H 0.427846 0.600719 0.499962 0.065 Uiso 1 1 calc R U . . . C9 C 0.2052(5) 0.7155(4) 0.5631(2) 0.0369(12) Uani 1 1 d . . . . . H9A H 0.163988 0.712520 0.599914 0.055 Uiso 1 1 calc R U . . . H9B H 0.159545 0.692988 0.541996 0.055 Uiso 1 1 calc R U . . . H9C H 0.226650 0.785597 0.548408 0.055 Uiso 1 1 calc R U . . . C10 C 0.3842(4) 0.6862(3) 0.5910(2) 0.0286(10) Uani 1 1 d . . . . . C11 C 0.4902(4) 0.7091(3) 0.5667(2) 0.0296(10) Uani 1 1 d . . . . . H11 H 0.515786 0.699566 0.530738 0.036 Uiso 1 1 calc R U . . . C12 C 0.5635(4) 0.7458(3) 0.5915(2) 0.0287(10) Uani 1 1 d . . . . . C13 C 0.5233(4) 0.7653(4) 0.6415(2) 0.0311(10) Uani 1 1 d . . . . . H13 H 0.569745 0.793545 0.658689 0.037 Uiso 1 1 calc R U . . . C14 C 0.4149(4) 0.7451(4) 0.66897(19) 0.0284(10) Uani 1 1 d . . . . . C15 C 0.3440(4) 0.6983(3) 0.6453(2) 0.0276(10) Uani 1 1 d . . . . . C16 C 0.6672(5) 1.0273(4) 0.4393(2) 0.0390(12) Uani 1 1 d . . . . . H16 H 0.662628 1.084977 0.412976 0.047 Uiso 1 1 calc R U . . . C17 C 0.6278(5) 1.0329(4) 0.4926(2) 0.0396(12) Uani 1 1 d . . . . . H17 H 0.596398 1.095220 0.502964 0.047 Uiso 1 1 calc R U . . . C18 C 0.6333(4) 0.9502(4) 0.5304(2) 0.0345(11) Uani 1 1 d . . . . . H18 H 0.604931 0.955871 0.566685 0.041 Uiso 1 1 calc R U . . . C19 C 0.6801(4) 0.8566(4) 0.5170(2) 0.0305(10) Uani 1 1 d . . . . . C20 C 0.7203(4) 0.8519(4) 0.4635(2) 0.0339(11) Uani 1 1 d . . . . . H20 H 0.753259 0.790211 0.453000 0.041 Uiso 1 1 calc R U . . . C21 C 0.7132(5) 0.9363(4) 0.4251(2) 0.0385(12) Uani 1 1 d . . . . . H21 H 0.740309 0.931186 0.388667 0.046 Uiso 1 1 calc R U . . . C22 C 0.6813(4) 0.7660(4) 0.5607(2) 0.0331(11) Uani 1 1 d . . . . . C23 C 0.7333(5) 0.6698(4) 0.5387(3) 0.0444(14) Uani 1 1 d . . . . . H23A H 0.731198 0.613195 0.568080 0.067 Uiso 1 1 calc R U . . . H23B H 0.809203 0.682391 0.520012 0.067 Uiso 1 1 calc R U . . . H23C H 0.692559 0.652685 0.514050 0.067 Uiso 1 1 calc R U . . . C24 C 0.7521(4) 0.7918(5) 0.5971(2) 0.0439(14) Uani 1 1 d . . . . . H24A H 0.722302 0.853699 0.611480 0.066 Uiso 1 1 calc R U . . . H24B H 0.827079 0.802879 0.576528 0.066 Uiso 1 1 calc R U . . . H24C H 0.751849 0.735283 0.626363 0.066 Uiso 1 1 calc R U . . . C25 C 0.3794(5) 0.7830(4) 0.7182(2) 0.0381(12) Uani 1 1 d . . . . . H25 H 0.430294 0.823081 0.726582 0.046 Uiso 1 1 calc R U . . . C26A C 0.2461(10) 0.8363(7) 0.7956(4) 0.026(3) Uani 0.58(3) 1 d D . P A 2 H26A H 0.179580 0.872112 0.785839 0.032 Uiso 0.58(3) 1 calc R U P A 2 C26B C 0.2945(13) 0.8081(10) 0.8038(4) 0.026(4) Uani 0.42(3) 1 d D . P A 1 H26B H 0.359883 0.771782 0.814551 0.031 Uiso 0.42(3) 1 calc R U P A 1 C27 C 0.3197(5) 0.9193(4) 0.7934(2) 0.0384(12) Uani 1 1 d D . . . . H27A H 0.399149 0.925834 0.778696 0.046 Uiso 0.42(3) 1 calc R U P A 1 H27B H 0.282167 0.954118 0.765821 0.046 Uiso 0.42(3) 1 calc R U P A 1 H27C H 0.319927 0.968986 0.760750 0.046 Uiso 0.58(3) 1 calc R U P A 2 H27D H 0.394890 0.890431 0.791137 0.046 Uiso 0.58(3) 1 calc R U P A 2 C28 C 0.2879(5) 0.9740(4) 0.8405(2) 0.0418(13) Uani 1 1 d D . . . . H28A H 0.352349 1.010186 0.842468 0.050 Uiso 0.63(2) 1 calc R U P B 1 H28B H 0.230934 1.026395 0.833920 0.050 Uiso 0.63(2) 1 calc R U P B 1 H28C H 0.349312 0.965632 0.858594 0.050 Uiso 0.37(2) 1 calc R U P B 2 H28D H 0.279941 1.047532 0.827103 0.050 Uiso 0.37(2) 1 calc R U P B 2 C29A C 0.2472(9) 0.9123(8) 0.8926(4) 0.046(3) Uani 0.63(2) 1 d D . P B 1 H29A H 0.206775 0.957697 0.917242 0.055 Uiso 0.63(2) 1 calc R U P B 1 H29B H 0.310536 0.881769 0.906645 0.055 Uiso 0.63(2) 1 calc R U P B 1 C29B C 0.1903(11) 0.9444(8) 0.8796(5) 0.024(4) Uani 0.37(2) 1 d D . P B 2 H29C H 0.126667 0.977937 0.866936 0.029 Uiso 0.37(2) 1 calc R U P B 2 H29D H 0.192156 0.969566 0.912786 0.029 Uiso 0.37(2) 1 calc R U P B 2 C30 C 0.1742(4) 0.8287(4) 0.8924(2) 0.0322(11) Uani 1 1 d D . . . . H30A H 0.172826 0.777822 0.924715 0.039 Uiso 0.63(2) 1 calc R U P B 1 H30B H 0.099156 0.857750 0.894430 0.039 Uiso 0.63(2) 1 calc R U P B 1 H30C H 0.217828 0.798640 0.918346 0.039 Uiso 0.37(2) 1 calc R U P B 2 H30D H 0.096491 0.816390 0.909395 0.039 Uiso 0.37(2) 1 calc R U P B 2 C31 C 0.2059(7) 0.7752(5) 0.8451(3) 0.064(2) Uani 1 1 d D . . . . C32 C 0.0295(6) 0.5686(5) 0.7754(3) 0.0554(17) Uani 1 1 d . . . . . H32A H 0.044019 0.513186 0.803437 0.066 Uiso 1 1 calc R U . . . H32B H -0.032144 0.610668 0.792558 0.066 Uiso 1 1 calc R U . . . C33 C -0.0107(6) 0.5203(5) 0.7374(3) 0.0578(18) Uani 1 1 d . . . . . H33 H 0.050978 0.480206 0.717929 0.069 Uiso 1 1 calc R U . . . C34 C -0.0522(6) 0.6013(5) 0.6970(3) 0.0560(17) Uani 1 1 d . . . . . H34A H -0.119523 0.634129 0.714779 0.084 Uiso 1 1 calc R U . . . H34B H -0.066903 0.568951 0.668659 0.084 Uiso 1 1 calc R U . . . H34C H 0.003286 0.652468 0.681761 0.084 Uiso 1 1 calc R U . . . C35 C -0.1028(7) 0.4471(6) 0.7670(3) 0.070(2) Uani 1 1 d . . . . . H35A H -0.076439 0.396967 0.793532 0.105 Uiso 1 1 calc R U . . . H35B H -0.124995 0.411866 0.741553 0.105 Uiso 1 1 calc R U . . . H35C H -0.165488 0.485935 0.784748 0.105 Uiso 1 1 calc R U . . . C40A C 0.161(2) 0.5863(8) 0.8795(4) 0.040(5) Uani 0.51(4) 1 d D . P C 2 H40A H 0.227926 0.549830 0.863110 0.049 Uiso 0.51(4) 1 calc R U P C 2 H40B H 0.097998 0.544453 0.880993 0.049 Uiso 0.51(4) 1 calc R U P C 2 C40B C 0.210(2) 0.6036(15) 0.8764(5) 0.044(5) Uani 0.49(4) 1 d D . P C 1 H40C H 0.288290 0.619494 0.867608 0.053 Uiso 0.49(4) 1 calc R U P C 1 H40D H 0.203878 0.536956 0.865696 0.053 Uiso 0.49(4) 1 calc R U P C 1 C41 C 0.1654(6) 0.5962(4) 0.9361(2) 0.0470(15) Uani 1 1 d D . . . . C42 C 0.2305(6) 0.5900(5) 0.9701(3) 0.0519(16) Uani 1 1 d . . . . . H42 H 0.307664 0.580440 0.962147 0.062 Uiso 1 1 calc R U . . . C43 C 0.1622(5) 0.6004(4) 1.0201(2) 0.0448(14) Uani 1 1 d . . . . . H43 H 0.184085 0.598988 1.052486 0.054 Uiso 1 1 calc R U . . . C44 C 0.0616(5) 0.6126(5) 1.0127(2) 0.0470(14) Uani 1 1 d . . . . . H44 H -0.001255 0.622346 1.039783 0.056 Uiso 1 1 calc R U . . . C45 C 0.4051(5) 0.5326(5) 0.7753(3) 0.0503(15) Uani 1 1 d . . . . . H45A H 0.406243 0.505527 0.812701 0.060 Uiso 1 1 calc R U . . . H45B H 0.431037 0.603085 0.766613 0.060 Uiso 1 1 calc R U . . . C46 C 0.4745(7) 0.4655(7) 0.7380(4) 0.091(3) Uani 1 1 d . . . . . H46A H 0.502815 0.505428 0.702554 0.109 Uiso 1 1 calc R U . . . H46B H 0.536880 0.433410 0.752387 0.109 Uiso 1 1 calc R U . . . C47 C 0.4002(9) 0.3888(7) 0.7351(4) 0.094(4) Uani 1 1 d . . . . . H47A H 0.397004 0.331656 0.764880 0.113 Uiso 1 1 calc R U . . . H47B H 0.423605 0.361826 0.701202 0.113 Uiso 1 1 calc R U . . . C48 C 0.2929(6) 0.4436(4) 0.7387(3) 0.0534(17) Uani 1 1 d . . . . . H48A H 0.280112 0.468257 0.702800 0.064 Uiso 1 1 calc R U . . . H48B H 0.233339 0.398151 0.758849 0.064 Uiso 1 1 calc R U . . . F1 F 0.1988(3) 1.3296(3) 0.91649(17) 0.0538(10) Uani 1 1 d . . . . . F2 F 0.2327(3) 1.1694(3) 0.92773(16) 0.0538(9) Uani 1 1 d . . . . . F3 F 0.2348(3) 1.2483(3) 0.85057(15) 0.0540(10) Uani 1 1 d . . . . . F4 F 0.5033(3) 1.5423(2) 0.90301(18) 0.0597(11) Uani 1 1 d . . . . . F5 F 0.5727(5) 1.4444(3) 0.95922(18) 0.0799(15) Uani 1 1 d . . . . . F6 F 0.6664(3) 1.4854(3) 0.8825(2) 0.0731(14) Uani 1 1 d . . . . . F7 F 0.7305(3) 0.7064(3) 0.79796(17) 0.0655(12) Uani 1 1 d . . . . . F8 F 0.5650(3) 0.6995(3) 0.79775(17) 0.0627(11) Uani 1 1 d . . . . . F9 F 0.6629(4) 0.8051(3) 0.74050(14) 0.0624(11) Uani 1 1 d . . . . . F10 F 0.4315(4) 0.7643(3) 0.97983(15) 0.0688(13) Uani 1 1 d . . . . . F11 F 0.5490(3) 0.8451(3) 1.00221(13) 0.0557(9) Uani 1 1 d . . . . . F12 F 0.4040(3) 0.9212(3) 0.98772(14) 0.0496(8) Uani 1 1 d . . . . . F13 F 0.3911(2) 1.1199(3) 0.68018(13) 0.0421(7) Uani 1 1 d . . . . . F14 F 0.5189(3) 1.0064(2) 0.66584(13) 0.0419(8) Uani 1 1 d . . . . . F15 F 0.5102(3) 1.1373(2) 0.60618(12) 0.0379(7) Uani 1 1 d . . . . . F16 F 0.8587(3) 1.3727(3) 0.64807(18) 0.0662(11) Uani 1 1 d . . . . . F17 F 0.7226(4) 1.4690(3) 0.66794(19) 0.0677(12) Uani 1 1 d . . . . . F18 F 0.7523(5) 1.4026(4) 0.59650(17) 0.0941(19) Uani 1 1 d . . . . . F19 F 0.8261(3) 1.1486(4) 0.97873(15) 0.0722(13) Uani 1 1 d . . . . . F20 F 0.9958(3) 1.1553(3) 0.95031(15) 0.0593(10) Uani 1 1 d . . . . . F21 F 0.9194(6) 1.0140(3) 0.9640(2) 0.107(2) Uani 1 1 d . . . D 2 F22A F 1.1269(11) 1.0753(8) 0.7454(4) 0.078(4) Uani 0.66(3) 1 d D . P E 1 F22B F 1.1577(9) 1.122(2) 0.7621(7) 0.067(8) Uani 0.34(3) 1 d D . P E 2 F23A F 1.1369(11) 1.2280(14) 0.7543(5) 0.099(6) Uani 0.66(3) 1 d D . P E 1 F23B F 1.090(2) 1.2652(9) 0.7421(9) 0.075(6) Uani 0.34(3) 1 d D . P E 2 F24A F 1.0418(10) 1.1864(13) 0.7052(4) 0.065(3) Uani 0.66(3) 1 d D . P E 1 F24B F 1.059(2) 1.150(2) 0.7051(8) 0.068(6) Uani 0.34(3) 1 d D . P E 2 C49 C 0.5682(3) 1.2140(3) 0.85360(18) 0.0219(9) Uani 1 1 d . . . . . C50 C 0.6014(4) 1.3007(3) 0.86889(19) 0.0256(9) Uani 1 1 d . . . . . H50 H 0.677182 1.312148 0.862472 0.031 Uiso 1 1 calc R U . . . C51 C 0.5280(4) 1.3694(3) 0.89277(19) 0.0259(9) Uani 1 1 d . . . . . C52 C 0.4171(4) 1.3568(3) 0.90315(19) 0.0259(9) Uani 1 1 d . . . . . H52 H 0.366912 1.403490 0.920604 0.031 Uiso 1 1 calc R U . . . C53 C 0.3811(4) 1.2738(3) 0.88730(19) 0.0258(9) Uani 1 1 d . . . . . C54 C 0.4548(4) 1.2049(3) 0.86350(19) 0.0258(9) Uani 1 1 d . . . . . H54 H 0.427521 1.148678 0.853314 0.031 Uiso 1 1 calc R U . . . C55 C 0.2628(4) 1.2559(4) 0.8956(2) 0.0341(11) Uani 1 1 d . . . . . C56 C 0.5681(4) 1.4598(4) 0.9090(2) 0.0340(11) Uani 1 1 d . . . . . C57 C 0.6139(3) 1.0174(3) 0.84218(18) 0.0219(9) Uani 1 1 d . . . . . C58 C 0.5608(4) 0.9838(3) 0.89413(19) 0.0242(9) Uani 1 1 d . . . . . H58 H 0.541067 1.032048 0.917798 0.029 Uiso 1 1 calc R U . . . C59 C 0.5350(4) 0.8829(3) 0.91324(19) 0.0264(9) Uani 1 1 d . . . . . C60 C 0.5621(4) 0.8095(3) 0.8797(2) 0.0276(10) Uani 1 1 d . . . . . H60 H 0.543980 0.740395 0.892158 0.033 Uiso 1 1 calc R U . . . C61 C 0.6155(4) 0.8408(3) 0.82825(19) 0.0254(9) Uani 1 1 d . . . . . C62 C 0.6431(4) 0.9417(3) 0.80925(19) 0.0235(9) Uani 1 1 d . . . . . H62 H 0.682267 0.959968 0.773561 0.028 Uiso 1 1 calc R U . . . C63 C 0.6442(4) 0.7640(4) 0.7912(2) 0.0315(11) Uani 1 1 d . . . . . C64 C 0.4799(5) 0.8525(4) 0.9698(2) 0.0358(11) Uani 1 1 d . . . . . C65 C 0.6413(4) 1.1733(3) 0.75879(18) 0.0226(9) Uani 1 1 d . . . . . C66 C 0.5753(4) 1.1284(3) 0.73382(19) 0.0243(9) Uani 1 1 d . . . . . H66 H 0.533844 1.071740 0.753108 0.029 Uiso 1 1 calc R U . . . C67 C 0.5680(4) 1.1633(3) 0.68201(19) 0.0253(9) Uani 1 1 d . . . . . C68 C 0.6244(4) 1.2465(4) 0.6527(2) 0.0307(10) Uani 1 1 d . . . . . H68 H 0.619948 1.269799 0.617012 0.037 Uiso 1 1 calc R U . . . C69 C 0.6882(4) 1.2954(4) 0.6770(2) 0.0315(10) Uani 1 1 d . . . . . C70 C 0.6956(4) 1.2593(3) 0.72857(19) 0.0274(10) Uani 1 1 d . . . . . H70 H 0.739390 1.294303 0.744245 0.033 Uiso 1 1 calc R U . . . C71 C 0.4973(4) 1.1076(4) 0.6581(2) 0.0305(10) Uani 1 1 d . . . . . C72 C 0.7524(6) 1.3847(4) 0.6472(2) 0.0448(14) Uani 1 1 d . . . . . C73 C 0.7748(4) 1.1381(3) 0.82833(19) 0.0239(9) Uani 1 1 d . . . . . C74 C 0.8681(4) 1.1464(3) 0.7871(2) 0.0267(9) Uani 1 1 d . . . . . H74 H 0.860227 1.150452 0.751683 0.032 Uiso 1 1 calc R U . . . C75 C 0.9727(4) 1.1488(4) 0.7961(2) 0.0299(10) Uani 1 1 d D . . . . C76 C 0.9869(4) 1.1397(4) 0.8476(2) 0.0323(11) Uani 1 1 d . . . . . H76 H 1.057565 1.142154 0.853985 0.039 Uiso 1 1 calc R U . . . C77 C 0.8963(4) 1.1271(4) 0.8893(2) 0.0295(10) Uani 1 1 d . . . . . C78 C 0.7929(4) 1.1268(3) 0.8798(2) 0.0269(9) Uani 1 1 d . . . . . H78 H 0.731994 1.118608 0.909258 0.032 Uiso 1 1 calc R U . . . C79 C 0.9111(5) 1.1100(5) 0.9450(2) 0.0410(13) Uani 1 1 d . . . . . C80 C 1.0668(4) 1.1641(4) 0.7520(2) 0.0418(12) Uani 1 1 d D . . . . B1 B 0.6506(4) 1.1350(4) 0.8204(2) 0.0229(10) Uani 1 1 d . . . . . O5 O -0.0860(3) 0.7418(3) 0.86974(16) 0.0423(9) Uani 1 1 d . . . . . C81 C -0.1327(5) 0.8336(4) 0.8891(3) 0.0441(14) Uani 1 1 d . . . . . H81A H -0.195537 0.859739 0.873523 0.053 Uiso 1 1 calc R U . . . H81B H -0.077873 0.886954 0.880479 0.053 Uiso 1 1 calc R U . . . C82 C -0.1686(5) 0.8017(5) 0.9477(3) 0.0531(16) Uani 1 1 d . . . . . H82A H -0.227195 0.848032 0.963577 0.064 Uiso 1 1 calc R U . . . H82B H -0.106782 0.799824 0.965162 0.064 Uiso 1 1 calc R U . . . C83 C -0.2103(5) 0.6954(5) 0.9522(3) 0.0510(15) Uani 1 1 d . . . . . H83A H -0.193653 0.649986 0.983473 0.061 Uiso 1 1 calc R U . . . H83B H -0.290122 0.697857 0.955111 0.061 Uiso 1 1 calc R U . . . C84 C -0.1499(5) 0.6593(4) 0.9013(2) 0.0424(13) Uani 1 1 d . . . . . H84A H -0.102024 0.599336 0.909173 0.051 Uiso 1 1 calc R U . . . H84B H -0.202149 0.639922 0.882181 0.051 Uiso 1 1 calc R U . . . O6 O 0.1217(5) 0.8570(5) 0.3844(3) 0.0819(17) Uani 1 1 d . . . . . C85 C 0.1815(7) 0.9020(7) 0.4143(4) 0.083(3) Uani 1 1 d . . . . . H85A H 0.223487 0.959494 0.391491 0.099 Uiso 1 1 calc R U . . . H85B H 0.233211 0.851113 0.427986 0.099 Uiso 1 1 calc R U . . . C86 C 0.1024(7) 0.9383(8) 0.4586(4) 0.079(2) Uani 1 1 d . . . . . H86A H 0.074801 1.008318 0.448049 0.095 Uiso 1 1 calc R U . . . H86B H 0.134699 0.936701 0.489656 0.095 Uiso 1 1 calc R U . . . C87 C 0.0115(7) 0.8609(8) 0.4705(4) 0.086(3) Uani 1 1 d . . . . . H87A H 0.012135 0.813573 0.503825 0.103 Uiso 1 1 calc R U . . . H87B H -0.061064 0.895942 0.473491 0.103 Uiso 1 1 calc R U . . . C88 C 0.0380(8) 0.8061(7) 0.4244(5) 0.101(4) Uani 1 1 d . . . . . H88A H 0.062569 0.735343 0.435486 0.121 Uiso 1 1 calc R U . . . H88B H -0.027897 0.803854 0.410307 0.121 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.02761(18) 0.02180(16) 0.0339(2) -0.00942(13) -0.00704(13) -0.00202(12) O1 0.0319(18) 0.0247(16) 0.0312(19) -0.0093(13) -0.0039(14) -0.0067(13) O2 0.053(3) 0.046(2) 0.049(3) -0.0052(19) -0.022(2) -0.008(2) O3 0.038(2) 0.032(2) 0.068(3) -0.0071(19) -0.0038(19) 0.0092(17) O4 0.040(2) 0.0284(17) 0.043(2) -0.0168(15) -0.0143(16) 0.0108(15) N1 0.033(2) 0.030(2) 0.032(2) -0.0106(17) -0.0078(17) -0.0048(17) N2 0.043(3) 0.030(2) 0.044(3) -0.0184(19) -0.001(2) -0.0097(19) C0AA 0.041(3) 0.048(4) 0.073(5) -0.005(3) 0.001(3) 0.011(3) C1 0.057(4) 0.026(2) 0.039(3) -0.010(2) -0.004(3) -0.010(2) C1AA 0.050(4) 0.060(4) 0.085(6) 0.005(4) -0.023(4) 0.003(3) C2 0.039(3) 0.039(3) 0.046(3) -0.016(2) -0.003(2) -0.011(2) C2AA 0.064(5) 0.093(6) 0.064(5) 0.004(4) -0.015(4) 0.012(5) C3 0.034(3) 0.036(3) 0.043(3) -0.014(2) -0.010(2) -0.001(2) C3AA 0.047(4) 0.037(3) 0.063(4) 0.002(3) -0.003(3) 0.005(3) C4 0.039(3) 0.030(2) 0.028(3) -0.0128(19) -0.008(2) -0.005(2) C5 0.038(3) 0.034(3) 0.041(3) -0.015(2) -0.006(2) -0.005(2) C6 0.049(3) 0.030(3) 0.048(3) -0.015(2) -0.006(3) 0.001(2) C7 0.038(3) 0.027(2) 0.032(3) -0.0070(19) -0.009(2) -0.005(2) C8 0.059(4) 0.043(3) 0.034(3) -0.008(2) -0.017(3) -0.014(3) C9 0.041(3) 0.031(3) 0.043(3) -0.005(2) -0.020(2) -0.001(2) C10 0.035(3) 0.022(2) 0.031(3) -0.0046(18) -0.011(2) -0.0015(19) C11 0.038(3) 0.022(2) 0.030(3) -0.0064(18) -0.007(2) 0.0007(19) C12 0.027(2) 0.023(2) 0.034(3) -0.0030(19) -0.0056(19) 0.0015(18) C13 0.035(3) 0.026(2) 0.035(3) -0.0031(19) -0.014(2) -0.004(2) C14 0.032(2) 0.026(2) 0.029(3) -0.0063(18) -0.0079(19) -0.0028(19) C15 0.032(2) 0.020(2) 0.033(3) -0.0075(18) -0.010(2) 0.0011(18) C16 0.037(3) 0.032(3) 0.049(3) -0.001(2) -0.015(2) -0.006(2) C17 0.041(3) 0.025(2) 0.051(4) -0.008(2) -0.008(2) -0.001(2) C18 0.034(3) 0.030(2) 0.039(3) -0.009(2) -0.005(2) 0.001(2) C19 0.029(2) 0.026(2) 0.038(3) -0.004(2) -0.010(2) -0.0043(19) C20 0.032(3) 0.030(2) 0.041(3) -0.010(2) -0.007(2) -0.002(2) C21 0.045(3) 0.040(3) 0.032(3) -0.008(2) -0.008(2) -0.011(2) C22 0.029(2) 0.029(2) 0.038(3) -0.002(2) -0.004(2) 0.001(2) C23 0.037(3) 0.031(3) 0.055(4) 0.001(2) 0.003(3) 0.010(2) C24 0.027(3) 0.057(4) 0.046(3) 0.004(3) -0.012(2) -0.007(2) C25 0.042(3) 0.037(3) 0.039(3) -0.012(2) -0.007(2) -0.020(2) C26A 0.024(5) 0.016(4) 0.045(6) -0.016(4) -0.012(4) 0.004(4) C26B 0.019(7) 0.025(6) 0.036(7) -0.011(5) -0.009(5) 0.005(5) C27 0.040(3) 0.034(3) 0.045(3) -0.016(2) -0.008(2) -0.007(2) C28 0.056(4) 0.030(3) 0.045(3) -0.018(2) -0.013(3) -0.008(2) C29A 0.039(6) 0.056(6) 0.051(6) -0.029(5) -0.010(5) -0.009(5) C29B 0.028(8) 0.022(6) 0.029(7) -0.011(5) -0.014(5) 0.009(5) C30 0.034(3) 0.031(2) 0.034(3) -0.011(2) -0.009(2) 0.000(2) C31 0.096(6) 0.051(4) 0.043(4) -0.026(3) 0.014(3) -0.044(4) C32 0.050(4) 0.050(4) 0.069(5) -0.017(3) -0.008(3) -0.017(3) C33 0.048(4) 0.051(4) 0.083(5) -0.028(4) -0.020(3) -0.004(3) C34 0.055(4) 0.054(4) 0.069(5) -0.017(3) -0.028(3) -0.002(3) C35 0.068(5) 0.071(5) 0.079(5) 0.000(4) -0.031(4) -0.041(4) C40A 0.061(12) 0.018(5) 0.037(7) -0.006(4) 0.003(6) -0.012(6) C40B 0.064(11) 0.025(7) 0.043(8) -0.002(5) -0.013(7) -0.004(7) C41 0.076(4) 0.027(3) 0.035(3) -0.008(2) -0.007(3) 0.012(3) C42 0.046(3) 0.039(3) 0.062(4) -0.001(3) -0.006(3) 0.015(3) C43 0.053(4) 0.041(3) 0.044(3) -0.013(3) -0.019(3) 0.008(3) C44 0.049(4) 0.051(3) 0.037(3) -0.004(3) -0.005(3) 0.002(3) C45 0.034(3) 0.057(4) 0.060(4) -0.006(3) -0.018(3) 0.011(3) C46 0.056(5) 0.070(5) 0.128(9) -0.012(5) 0.007(5) 0.025(4) C47 0.129(9) 0.083(6) 0.084(6) -0.047(5) -0.051(6) 0.068(6) C48 0.085(5) 0.028(3) 0.057(4) -0.022(3) -0.032(4) 0.019(3) F1 0.0235(15) 0.051(2) 0.093(3) -0.0372(19) -0.0104(16) 0.0109(14) F2 0.0308(17) 0.050(2) 0.077(3) -0.0029(18) -0.0066(16) -0.0092(15) F3 0.0264(16) 0.087(3) 0.061(2) -0.029(2) -0.0219(15) 0.0008(17) F4 0.051(2) 0.0261(16) 0.115(3) -0.0253(18) -0.038(2) 0.0110(15) F5 0.145(5) 0.047(2) 0.071(3) -0.022(2) -0.059(3) -0.014(2) F6 0.038(2) 0.054(2) 0.133(4) -0.056(2) 0.003(2) -0.0157(17) F7 0.064(2) 0.066(2) 0.085(3) -0.049(2) -0.040(2) 0.040(2) F8 0.058(2) 0.055(2) 0.083(3) -0.042(2) -0.003(2) -0.0186(18) F9 0.117(4) 0.0365(18) 0.037(2) -0.0175(15) -0.017(2) 0.003(2) F10 0.109(4) 0.043(2) 0.046(2) -0.0038(16) 0.006(2) -0.039(2) F11 0.050(2) 0.082(3) 0.0346(19) -0.0029(17) -0.0151(16) 0.0074(19) F12 0.0437(19) 0.052(2) 0.045(2) -0.0045(15) 0.0029(15) 0.0060(16) F13 0.0280(15) 0.0542(19) 0.051(2) -0.0152(15) -0.0173(14) -0.0044(14) F14 0.064(2) 0.0249(14) 0.0457(19) -0.0099(13) -0.0261(16) -0.0024(14) F15 0.0480(18) 0.0388(16) 0.0330(17) -0.0088(13) -0.0181(14) -0.0052(14) F16 0.049(2) 0.060(2) 0.085(3) 0.003(2) -0.010(2) -0.0241(19) F17 0.070(3) 0.0272(17) 0.100(3) -0.0118(19) -0.005(2) -0.0124(17) F18 0.150(5) 0.090(3) 0.052(3) 0.026(2) -0.046(3) -0.082(3) F19 0.041(2) 0.139(4) 0.042(2) -0.021(2) -0.0147(17) -0.006(2) F20 0.0408(19) 0.095(3) 0.054(2) -0.020(2) -0.0243(17) -0.0157(19) F21 0.220(7) 0.047(2) 0.086(3) 0.009(2) -0.110(4) -0.014(3) F22A 0.065(6) 0.076(5) 0.073(6) -0.012(4) 0.008(4) 0.038(4) F22B 0.023(5) 0.109(17) 0.053(9) 0.013(9) 0.001(4) 0.020(7) F23A 0.065(7) 0.158(12) 0.082(7) -0.065(8) 0.024(5) -0.075(8) F23B 0.067(12) 0.049(6) 0.084(12) -0.005(6) 0.037(9) -0.018(6) F24A 0.024(4) 0.118(9) 0.046(4) -0.003(4) -0.001(3) 0.003(5) F24B 0.029(9) 0.122(18) 0.060(7) -0.056(10) -0.001(5) 0.015(9) C49 0.019(2) 0.0195(19) 0.029(2) -0.0073(17) -0.0096(17) 0.0053(16) C50 0.022(2) 0.024(2) 0.034(3) -0.0069(18) -0.0119(18) 0.0001(17) C51 0.029(2) 0.020(2) 0.033(3) -0.0067(18) -0.0128(19) 0.0008(17) C52 0.028(2) 0.021(2) 0.031(3) -0.0079(18) -0.0090(19) 0.0054(17) C53 0.020(2) 0.025(2) 0.035(3) -0.0078(19) -0.0098(18) -0.0002(17) C54 0.022(2) 0.022(2) 0.037(3) -0.0086(18) -0.0128(19) -0.0003(17) C55 0.022(2) 0.034(3) 0.048(3) -0.016(2) -0.006(2) 0.004(2) C56 0.033(3) 0.026(2) 0.049(3) -0.017(2) -0.016(2) 0.006(2) C57 0.019(2) 0.020(2) 0.030(2) -0.0069(17) -0.0128(17) 0.0054(16) C58 0.023(2) 0.023(2) 0.030(2) -0.0073(18) -0.0102(18) 0.0012(17) C59 0.027(2) 0.023(2) 0.031(3) -0.0038(18) -0.0112(19) 0.0003(18) C60 0.028(2) 0.020(2) 0.038(3) -0.0057(18) -0.014(2) 0.0012(17) C61 0.025(2) 0.023(2) 0.034(3) -0.0098(18) -0.0156(19) 0.0053(17) C62 0.022(2) 0.023(2) 0.029(2) -0.0060(17) -0.0113(17) 0.0017(17) C63 0.036(3) 0.027(2) 0.035(3) -0.013(2) -0.012(2) 0.004(2) C64 0.040(3) 0.029(2) 0.039(3) -0.004(2) -0.009(2) -0.003(2) C65 0.023(2) 0.0173(19) 0.029(2) -0.0088(17) -0.0075(18) 0.0056(16) C66 0.021(2) 0.022(2) 0.031(3) -0.0066(18) -0.0082(18) 0.0020(17) C67 0.024(2) 0.026(2) 0.030(3) -0.0080(18) -0.0124(18) 0.0020(18) C68 0.037(3) 0.027(2) 0.032(3) -0.0069(19) -0.013(2) 0.002(2) C69 0.036(3) 0.024(2) 0.037(3) -0.0048(19) -0.012(2) -0.002(2) C70 0.028(2) 0.025(2) 0.034(3) -0.0080(19) -0.0135(19) -0.0014(18) C71 0.035(3) 0.028(2) 0.034(3) -0.008(2) -0.016(2) 0.003(2) C72 0.062(4) 0.038(3) 0.040(3) -0.002(2) -0.023(3) -0.013(3) C73 0.026(2) 0.0153(19) 0.033(3) -0.0059(17) -0.0093(18) 0.0001(16) C74 0.024(2) 0.023(2) 0.036(3) -0.0077(18) -0.0120(19) 0.0036(17) C75 0.023(2) 0.025(2) 0.042(3) -0.007(2) -0.0083(19) 0.0000(18) C76 0.020(2) 0.033(3) 0.046(3) -0.007(2) -0.013(2) 0.0012(19) C77 0.029(2) 0.026(2) 0.037(3) -0.0045(19) -0.016(2) -0.0019(19) C78 0.023(2) 0.025(2) 0.033(3) -0.0058(18) -0.0070(18) -0.0013(18) C79 0.040(3) 0.048(3) 0.041(3) -0.004(2) -0.023(3) -0.003(2) C80 0.027(2) 0.048(3) 0.050(3) -0.008(2) -0.009(2) 0.000(2) B1 0.020(2) 0.021(2) 0.031(3) -0.0089(19) -0.0085(19) 0.0026(18) O5 0.039(2) 0.041(2) 0.049(2) -0.0189(18) -0.0051(17) -0.0021(17) C81 0.037(3) 0.042(3) 0.059(4) -0.018(3) -0.015(3) 0.003(2) C82 0.041(3) 0.063(4) 0.059(4) -0.025(3) -0.012(3) 0.007(3) C83 0.043(3) 0.054(4) 0.053(4) -0.007(3) -0.007(3) 0.004(3) C84 0.039(3) 0.042(3) 0.049(4) -0.012(3) -0.012(3) -0.004(2) O6 0.058(3) 0.074(4) 0.114(5) -0.037(3) -0.006(3) 0.004(3) C85 0.052(4) 0.078(6) 0.123(8) -0.048(5) -0.005(5) -0.008(4) C86 0.052(4) 0.109(7) 0.080(6) -0.021(5) -0.020(4) 0.005(5) C87 0.053(5) 0.105(7) 0.095(7) 0.005(6) -0.021(4) -0.008(5) C88 0.060(5) 0.056(5) 0.168(11) -0.033(6) 0.021(6) -0.006(4) 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' B B 0.0013 0.0007 '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' In In -0.7276 1.3100 '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' 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 In1 O3 86.06(14) . . ? O1 In1 O4 85.80(13) . . ? O1 In1 N1 156.28(13) . . ? O1 In1 N2 84.21(15) . . ? O1 In1 C32 112.9(2) . . ? O3 In1 N1 95.39(15) . . ? O4 In1 O3 166.32(14) . . ? O4 In1 N1 87.72(13) . . ? N2 In1 O3 79.30(17) . . ? N2 In1 O4 88.96(16) . . ? N2 In1 N1 72.87(15) . . ? C32 In1 O3 97.1(2) . . ? C32 In1 O4 96.2(2) . . ? C32 In1 N1 90.4(2) . . ? C32 In1 N2 162.3(2) . . ? C15 O1 In1 129.8(3) . . ? C44 O2 C41 105.8(5) . . ? C0AA O3 In1 132.1(4) . . ? C0AA O3 C3AA 105.8(5) . . ? C3AA O3 In1 120.8(3) . . ? C45 O4 In1 130.0(3) . . ? C45 O4 C48 109.5(5) . . ? C48 O4 In1 114.2(3) . . ? C31 N1 In1 107.5(3) . . ? C31 N1 C40A 125.4(10) . . ? C31 N1 C40B 102.5(13) . . ? C40A N1 In1 111.3(5) . . ? C40B N1 In1 113.9(6) . . ? C25 N2 In1 124.1(3) . . ? C25 N2 C26A 124.7(5) . . ? C25 N2 C26B 111.0(6) . . ? C26A N2 In1 110.9(4) . . ? C26B N2 In1 121.1(5) . . ? O3 C0AA H0AA 110.7 . . ? O3 C0AA H0AB 110.7 . . ? O3 C0AA C1AA 105.2(6) . . ? H0AA C0AA H0AB 108.8 . . ? C1AA C0AA H0AA 110.7 . . ? C1AA C0AA H0AB 110.7 . . ? C2 C1 H1 120.4 . . ? C6 C1 H1 120.4 . . ? C6 C1 C2 119.3(5) . . ? C0AA C1AA H1AA 110.8 . . ? C0AA C1AA H1AB 110.8 . . ? H1AA C1AA H1AB 108.8 . . ? C2AA C1AA C0AA 104.9(6) . . ? C2AA C1AA H1AA 110.8 . . ? C2AA C1AA H1AB 110.8 . . ? C1 C2 H2 119.8 . . ? C1 C2 C3 120.4(5) . . ? C3 C2 H2 119.8 . . ? C1AA C2AA H2AA 110.4 . . ? C1AA C2AA H2AB 110.4 . . ? C1AA C2AA C3AA 106.7(6) . . ? H2AA C2AA H2AB 108.6 . . ? C3AA C2AA H2AA 110.4 . . ? C3AA C2AA H2AB 110.4 . . ? C2 C3 H3 119.5 . . ? C4 C3 C2 121.1(5) . . ? C4 C3 H3 119.5 . . ? O3 C3AA C2AA 106.9(6) . . ? O3 C3AA H3AA 110.3 . . ? O3 C3AA H3AB 110.3 . . ? C2AA C3AA H3AA 110.3 . . ? C2AA C3AA H3AB 110.3 . . ? H3AA C3AA H3AB 108.6 . . ? C3 C4 C5 117.5(5) . . ? C3 C4 C7 123.8(5) . . ? C5 C4 C7 118.6(5) . . ? C4 C5 H5 119.3 . . ? C6 C5 C4 121.3(5) . . ? C6 C5 H5 119.3 . . ? C1 C6 C5 120.5(6) . . ? C1 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C4 C7 C9 113.0(4) . . ? C4 C7 C10 109.2(4) . . ? C8 C7 C4 107.0(4) . . ? C8 C7 C9 106.8(5) . . ? C8 C7 C10 111.5(4) . . ? C9 C7 C10 109.3(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C7 121.5(4) . . ? C11 C10 C15 119.1(4) . . ? C15 C10 C7 119.4(4) . . ? C10 C11 H11 117.9 . . ? C10 C11 C12 124.2(5) . . ? C12 C11 H11 117.9 . . ? C11 C12 C22 119.6(4) . . ? C13 C12 C11 116.9(5) . . ? C13 C12 C22 123.5(4) . . ? C12 C13 H13 118.9 . . ? C12 C13 C14 122.2(4) . . ? C14 C13 H13 118.9 . . ? C13 C14 C15 120.4(4) . . ? C13 C14 C25 115.8(4) . . ? C25 C14 C15 123.5(5) . . ? O1 C15 C10 120.5(4) . . ? O1 C15 C14 122.8(4) . . ? C10 C15 C14 116.6(4) . . ? C17 C16 H16 120.7 . . ? C21 C16 H16 120.7 . . ? C21 C16 C17 118.6(5) . . ? C16 C17 H17 119.5 . . ? C18 C17 C16 120.9(5) . . ? C18 C17 H17 119.5 . . ? C17 C18 H18 119.2 . . ? C17 C18 C19 121.6(5) . . ? C19 C18 H18 119.2 . . ? C18 C19 C22 119.4(5) . . ? C20 C19 C18 117.1(5) . . ? C20 C19 C22 123.5(5) . . ? C19 C20 H20 119.5 . . ? C19 C20 C21 121.0(5) . . ? C21 C20 H20 119.5 . . ? C16 C21 C20 120.8(5) . . ? C16 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C12 C22 C23 109.7(4) . . ? C12 C22 C24 111.4(4) . . ? C19 C22 C12 108.6(4) . . ? C19 C22 C23 112.2(4) . . ? C19 C22 C24 108.1(4) . . ? C23 C22 C24 106.9(5) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N2 C25 C14 129.3(5) . . ? N2 C25 H25 115.4 . . ? C14 C25 H25 115.4 . . ? N2 C26A H26A 104.4 . . ? C27 C26A N2 113.0(7) . . ? C27 C26A H26A 104.4 . . ? C31 C26A N2 110.7(6) . . ? C31 C26A H26A 104.4 . . ? C31 C26A C27 118.5(7) . . ? N2 C26B H26B 105.2 . . ? C27 C26B N2 111.2(8) . . ? C27 C26B H26B 105.2 . . ? C31 C26B N2 111.1(8) . . ? C31 C26B H26B 105.2 . . ? C31 C26B C27 117.9(9) . . ? C26A C27 H27C 108.9 . . ? C26A C27 H27D 108.9 . . ? C26A C27 C28 113.5(5) . . ? C26B C27 H27A 108.3 . . ? C26B C27 H27B 108.3 . . ? H27A C27 H27B 107.4 . . ? H27C C27 H27D 107.7 . . ? C28 C27 C26B 116.0(6) . . ? C28 C27 H27A 108.3 . . ? C28 C27 H27B 108.3 . . ? C28 C27 H27C 108.9 . . ? C28 C27 H27D 108.9 . . ? C27 C28 H28A 108.0 . . ? C27 C28 H28B 108.0 . . ? C27 C28 H28C 107.8 . . ? C27 C28 H28D 107.8 . . ? H28A C28 H28B 107.2 . . ? H28C C28 H28D 107.2 . . ? C29A C28 C27 117.2(5) . . ? C29A C28 H28A 108.0 . . ? C29A C28 H28B 108.0 . . ? C29B C28 C27 117.9(6) . . ? C29B C28 H28C 107.8 . . ? C29B C28 H28D 107.8 . . ? C28 C29A H29A 108.6 . . ? C28 C29A H29B 108.6 . . ? C28 C29A C30 114.8(7) . . ? H29A C29A H29B 107.5 . . ? C30 C29A H29A 108.6 . . ? C30 C29A H29B 108.6 . . ? C28 C29B H29C 108.7 . . ? C28 C29B H29D 108.7 . . ? C28 C29B C30 114.2(8) . . ? H29C C29B H29D 107.6 . . ? C30 C29B H29C 108.7 . . ? C30 C29B H29D 108.7 . . ? C29A C30 H30A 108.5 . . ? C29A C30 H30B 108.5 . . ? C29B C30 H30C 108.7 . . ? C29B C30 H30D 108.7 . . ? H30A C30 H30B 107.5 . . ? H30C C30 H30D 107.6 . . ? C31 C30 C29A 115.3(5) . . ? C31 C30 C29B 114.3(6) . . ? C31 C30 H30A 108.5 . . ? C31 C30 H30B 108.5 . . ? C31 C30 H30C 108.7 . . ? C31 C30 H30D 108.7 . . ? N1 C31 C30 118.6(5) . . ? C26A C31 N1 118.2(6) . . ? C26A C31 C30 116.6(5) . . ? C26B C31 N1 121.2(6) . . ? C26B C31 C30 120.0(6) . . ? In1 C32 H32A 106.6 . . ? In1 C32 H32B 106.6 . . ? H32A C32 H32B 106.6 . . ? C33 C32 In1 122.8(5) . . ? C33 C32 H32A 106.6 . . ? C33 C32 H32B 106.6 . . ? C32 C33 H33 108.6 . . ? C32 C33 C34 110.6(6) . . ? C32 C33 C35 110.4(6) . . ? C34 C33 H33 108.6 . . ? C34 C33 C35 110.0(6) . . ? C35 C33 H33 108.6 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N1 C40A H40A 108.8 . . ? N1 C40A H40B 108.8 . . ? N1 C40A C41 113.8(8) . . ? H40A C40A H40B 107.7 . . ? C41 C40A H40A 108.8 . . ? C41 C40A H40B 108.8 . . ? N1 C40B H40C 109.2 . . ? N1 C40B H40D 109.2 . . ? N1 C40B C41 112.0(9) . . ? H40C C40B H40D 107.9 . . ? C41 C40B H40C 109.2 . . ? C41 C40B H40D 109.2 . . ? O2 C41 C40A 104.9(12) . . ? O2 C41 C40B 126.9(10) . . ? C42 C41 O2 110.1(5) . . ? C42 C41 C40A 144.8(12) . . ? C42 C41 C40B 122.3(12) . . ? C41 C42 H42 126.7 . . ? C41 C42 C43 106.6(6) . . ? C43 C42 H42 126.7 . . ? C42 C43 H43 127.0 . . ? C44 C43 C42 106.0(6) . . ? C44 C43 H43 127.0 . . ? O2 C44 H44 124.3 . . ? C43 C44 O2 111.4(6) . . ? C43 C44 H44 124.3 . . ? O4 C45 H45A 111.0 . . ? O4 C45 H45B 111.0 . . ? O4 C45 C46 103.7(6) . . ? H45A C45 H45B 109.0 . . ? C46 C45 H45A 111.0 . . ? C46 C45 H45B 111.0 . . ? C45 C46 H46A 110.9 . . ? C45 C46 H46B 110.9 . . ? H46A C46 H46B 108.9 . . ? C47 C46 C45 104.3(7) . . ? C47 C46 H46A 110.9 . . ? C47 C46 H46B 110.9 . . ? C46 C47 H47A 110.8 . . ? C46 C47 H47B 110.8 . . ? C46 C47 C48 104.6(7) . . ? H47A C47 H47B 108.9 . . ? C48 C47 H47A 110.8 . . ? C48 C47 H47B 110.8 . . ? O4 C48 C47 106.0(6) . . ? O4 C48 H48A 110.5 . . ? O4 C48 H48B 110.5 . . ? C47 C48 H48A 110.5 . . ? C47 C48 H48B 110.5 . . ? H48A C48 H48B 108.7 . . ? C50 C49 B1 124.7(4) . . ? C54 C49 C50 114.6(4) . . ? C54 C49 B1 120.3(4) . . ? C49 C50 H50 118.8 . . ? C51 C50 C49 122.3(4) . . ? C51 C50 H50 118.8 . . ? C50 C51 C52 121.5(4) . . ? C50 C51 C56 120.1(4) . . ? C52 C51 C56 118.4(4) . . ? C51 C52 H52 121.1 . . ? C51 C52 C53 117.8(4) . . ? C53 C52 H52 121.1 . . ? C52 C53 C55 121.5(4) . . ? C54 C53 C52 120.5(4) . . ? C54 C53 C55 118.0(4) . . ? C49 C54 H54 118.5 . . ? C53 C54 C49 123.1(4) . . ? C53 C54 H54 118.5 . . ? F1 C55 C53 113.1(4) . . ? F2 C55 F1 106.5(4) . . ? F2 C55 F3 105.0(4) . . ? F2 C55 C53 112.7(4) . . ? F3 C55 F1 106.7(4) . . ? F3 C55 C53 112.3(4) . . ? F4 C56 C51 112.4(4) . . ? F5 C56 F4 105.4(4) . . ? F5 C56 C51 112.6(4) . . ? F6 C56 F4 106.8(5) . . ? F6 C56 F5 105.3(5) . . ? F6 C56 C51 113.6(4) . . ? C58 C57 C62 115.8(4) . . ? C58 C57 B1 123.1(4) . . ? C62 C57 B1 120.9(4) . . ? C57 C58 H58 118.5 . . ? C57 C58 C59 123.0(4) . . ? C59 C58 H58 118.5 . . ? C58 C59 C60 120.4(4) . . ? C58 C59 C64 119.8(4) . . ? C60 C59 C64 119.9(4) . . ? C59 C60 H60 121.2 . . ? C61 C60 C59 117.7(4) . . ? C61 C60 H60 121.2 . . ? C60 C61 C62 122.0(4) . . ? C60 C61 C63 118.8(4) . . ? C62 C61 C63 119.2(4) . . ? C57 C62 H62 119.4 . . ? C61 C62 C57 121.1(4) . . ? C61 C62 H62 119.4 . . ? F7 C63 F8 105.0(4) . . ? F7 C63 F9 107.1(5) . . ? F7 C63 C61 113.1(4) . . ? F8 C63 C61 112.5(4) . . ? F9 C63 F8 105.0(4) . . ? F9 C63 C61 113.4(4) . . ? F10 C64 F11 106.5(5) . . ? F10 C64 F12 106.8(5) . . ? F10 C64 C59 114.0(4) . . ? F11 C64 C59 112.4(4) . . ? F12 C64 F11 103.8(4) . . ? F12 C64 C59 112.6(4) . . ? C66 C65 C70 115.3(4) . . ? C66 C65 B1 123.8(4) . . ? C70 C65 B1 120.9(4) . . ? C65 C66 H66 118.8 . . ? C67 C66 C65 122.4(4) . . ? C67 C66 H66 118.8 . . ? C66 C67 C71 118.4(4) . . ? C68 C67 C66 121.1(4) . . ? C68 C67 C71 120.5(4) . . ? C67 C68 H68 120.9 . . ? C67 C68 C69 118.1(5) . . ? C69 C68 H68 120.9 . . ? C68 C69 C72 120.7(5) . . ? C70 C69 C68 120.3(4) . . ? C70 C69 C72 119.0(4) . . ? C65 C70 H70 118.6 . . ? C69 C70 C65 122.8(4) . . ? C69 C70 H70 118.6 . . ? F13 C71 F14 105.7(4) . . ? F13 C71 C67 112.0(4) . . ? F14 C71 C67 111.4(4) . . ? F15 C71 F13 107.2(4) . . ? F15 C71 F14 107.1(4) . . ? F15 C71 C67 112.9(4) . . ? F16 C72 C69 112.6(5) . . ? F17 C72 F16 103.0(5) . . ? F17 C72 C69 113.2(5) . . ? F18 C72 F16 104.2(6) . . ? F18 C72 F17 109.5(5) . . ? F18 C72 C69 113.6(5) . . ? C74 C73 C78 115.8(4) . . ? C74 C73 B1 124.6(4) . . ? C78 C73 B1 119.6(4) . . ? C73 C74 H74 118.8 . . ? C73 C74 C75 122.3(5) . . ? C75 C74 H74 118.8 . . ? C74 C75 C80 120.6(5) . . ? C76 C75 C74 120.0(5) . . ? C76 C75 C80 119.3(4) . . ? C75 C76 H76 120.6 . . ? C77 C76 C75 118.8(4) . . ? C77 C76 H76 120.6 . . ? C76 C77 C78 120.6(5) . . ? C76 C77 C79 119.4(5) . . ? C78 C77 C79 120.0(5) . . ? C73 C78 H78 118.8 . . ? C77 C78 C73 122.4(5) . . ? C77 C78 H78 118.8 . . ? F19 C79 C77 112.3(5) . . ? F20 C79 F19 103.9(5) . . ? F20 C79 C77 113.4(5) . . ? F21 C79 F19 105.9(6) . . ? F21 C79 F20 108.3(5) . . ? F21 C79 C77 112.5(5) . . ? F22A C80 C75 111.9(6) . . ? F22B C80 F23B 101.9(10) . . ? F22B C80 F24B 109.8(12) . . ? F22B C80 C75 114.7(7) . . ? F23A C80 F22A 104.4(7) . . ? F23A C80 F24A 108.3(9) . . ? F23A C80 C75 117.1(6) . . ? F23B C80 C75 108.0(9) . . ? F24A C80 F22A 99.5(7) . . ? F24A C80 C75 113.8(7) . . ? F24B C80 F23B 100.6(14) . . ? F24B C80 C75 119.2(14) . . ? C49 B1 C65 103.8(3) . . ? C57 B1 C49 110.9(4) . . ? C57 B1 C65 112.6(3) . . ? C73 B1 C49 111.4(3) . . ? C73 B1 C57 105.5(3) . . ? C73 B1 C65 112.8(4) . . ? C84 O5 C81 107.2(4) . . ? O5 C81 H81A 110.9 . . ? O5 C81 H81B 110.9 . . ? O5 C81 C82 104.1(5) . . ? H81A C81 H81B 109.0 . . ? C82 C81 H81A 110.9 . . ? C82 C81 H81B 110.9 . . ? C81 C82 H82A 111.2 . . ? C81 C82 H82B 111.2 . . ? C81 C82 C83 102.7(5) . . ? H82A C82 H82B 109.1 . . ? C83 C82 H82A 111.2 . . ? C83 C82 H82B 111.2 . . ? C82 C83 H83A 110.9 . . ? C82 C83 H83B 110.9 . . ? H83A C83 H83B 108.9 . . ? C84 C83 C82 104.2(5) . . ? C84 C83 H83A 110.9 . . ? C84 C83 H83B 110.9 . . ? O5 C84 C83 107.2(5) . . ? O5 C84 H84A 110.3 . . ? O5 C84 H84B 110.3 . . ? C83 C84 H84A 110.3 . . ? C83 C84 H84B 110.3 . . ? H84A C84 H84B 108.5 . . ? C88 O6 C85 102.9(8) . . ? O6 C85 H85A 110.2 . . ? O6 C85 H85B 110.2 . . ? O6 C85 C86 107.8(7) . . ? H85A C85 H85B 108.5 . . ? C86 C85 H85A 110.2 . . ? C86 C85 H85B 110.2 . . ? C85 C86 H86A 111.4 . . ? C85 C86 H86B 111.4 . . ? C85 C86 C87 102.0(8) . . ? H86A C86 H86B 109.2 . . ? C87 C86 H86A 111.4 . . ? C87 C86 H86B 111.4 . . ? C86 C87 H87A 110.9 . . ? C86 C87 H87B 110.9 . . ? H87A C87 H87B 108.9 . . ? C88 C87 C86 104.2(7) . . ? C88 C87 H87A 110.9 . . ? C88 C87 H87B 110.9 . . ? O6 C88 C87 109.3(7) . . ? O6 C88 H88A 109.8 . . ? O6 C88 H88B 109.8 . . ? C87 C88 H88A 109.8 . . ? C87 C88 H88B 109.8 . . ? H88A C88 H88B 108.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In1 O1 2.127(3) . ? In1 O3 2.392(4) . ? In1 O4 2.354(3) . ? In1 N1 2.468(4) . ? In1 N2 2.180(4) . ? In1 C32 2.129(6) . ? O1 C15 1.311(6) . ? O2 C41 1.359(8) . ? O2 C44 1.352(7) . ? O3 C0AA 1.440(7) . ? O3 C3AA 1.447(7) . ? O4 C45 1.442(7) . ? O4 C48 1.459(6) . ? N1 C31 1.449(7) . ? N1 C40A 1.460(11) . ? N1 C40B 1.497(13) . ? N2 C25 1.280(7) . ? N2 C26A 1.521(8) . ? N2 C26B 1.528(11) . ? C0AA H0AA 0.9900 . ? C0AA H0AB 0.9900 . ? C0AA C1AA 1.544(11) . ? C1 H1 0.9500 . ? C1 C2 1.369(9) . ? C1 C6 1.365(8) . ? C1AA H1AA 0.9900 . ? C1AA H1AB 0.9900 . ? C1AA C2AA 1.475(11) . ? C2 H2 0.9500 . ? C2 C3 1.389(8) . ? C2AA H2AA 0.9900 . ? C2AA H2AB 0.9900 . ? C2AA C3AA 1.490(10) . ? C3 H3 0.9500 . ? C3 C4 1.378(7) . ? C3AA H3AA 0.9900 . ? C3AA H3AB 0.9900 . ? C4 C5 1.384(8) . ? C4 C7 1.529(7) . ? C5 H5 0.9500 . ? C5 C6 1.380(7) . ? C6 H6 0.9500 . ? C7 C8 1.527(8) . ? C7 C9 1.539(7) . ? C7 C10 1.549(7) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.370(7) . ? C10 C15 1.429(7) . ? C11 H11 0.9500 . ? C11 C12 1.406(7) . ? C12 C13 1.354(7) . ? C12 C22 1.533(7) . ? C13 H13 0.9500 . ? C13 C14 1.409(7) . ? C14 C15 1.431(6) . ? C14 C25 1.430(7) . ? C16 H16 0.9500 . ? C16 C17 1.383(8) . ? C16 C21 1.378(8) . ? C17 H17 0.9500 . ? C17 C18 1.362(8) . ? C18 H18 0.9500 . ? C18 C19 1.406(7) . ? C19 C20 1.385(7) . ? C19 C22 1.521(7) . ? C20 H20 0.9500 . ? C20 C21 1.391(8) . ? C21 H21 0.9500 . ? C22 C23 1.537(7) . ? C22 C24 1.546(8) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25 0.9500 . ? C26A H26A 1.0000 . ? C26A C27 1.482(9) . ? C26A C31 1.413(11) . ? C26B H26B 1.0000 . ? C26B C27 1.506(11) . ? C26B C31 1.397(12) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 H27C 0.9900 . ? C27 H27D 0.9900 . ? C27 C28 1.502(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 H28C 0.9900 . ? C28 H28D 0.9900 . ? C28 C29A 1.469(11) . ? C28 C29B 1.436(13) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C29A C30 1.498(9) . ? C29B H29C 0.9900 . ? C29B H29D 0.9900 . ? C29B C30 1.541(11) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 H30C 0.9900 . ? C30 H30D 0.9900 . ? C30 C31 1.497(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.474(9) . ? C33 H33 1.0000 . ? C33 C34 1.536(10) . ? C33 C35 1.545(9) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C40A H40A 0.9900 . ? C40A H40B 0.9900 . ? C40A C41 1.531(13) . ? C40B H40C 0.9900 . ? C40B H40D 0.9900 . ? C40B C41 1.525(13) . ? C41 C42 1.336(10) . ? C42 H42 0.9500 . ? C42 C43 1.414(9) . ? C43 H43 0.9500 . ? C43 C44 1.323(9) . ? C44 H44 0.9500 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C45 C46 1.519(11) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C47 1.460(14) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C47 C48 1.482(11) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? F1 C55 1.334(6) . ? F2 C55 1.329(6) . ? F3 C55 1.333(6) . ? F4 C56 1.333(6) . ? F5 C56 1.315(7) . ? F6 C56 1.307(6) . ? F7 C63 1.315(6) . ? F8 C63 1.327(6) . ? F9 C63 1.323(6) . ? F10 C64 1.322(6) . ? F11 C64 1.344(6) . ? F12 C64 1.337(6) . ? F13 C71 1.339(6) . ? F14 C71 1.349(6) . ? F15 C71 1.326(6) . ? F16 C72 1.344(8) . ? F17 C72 1.325(7) . ? F18 C72 1.311(7) . ? F19 C79 1.353(7) . ? F20 C79 1.312(6) . ? F21 C79 1.300(7) . ? F22A C80 1.375(8) . ? F22B C80 1.306(10) . ? F23A C80 1.290(8) . ? F23B C80 1.368(11) . ? F24A C80 1.320(9) . ? F24B C80 1.308(12) . ? C49 C50 1.408(6) . ? C49 C54 1.403(6) . ? C49 B1 1.637(6) . ? C50 H50 0.9500 . ? C50 C51 1.375(6) . ? C51 C52 1.378(6) . ? C51 C56 1.503(6) . ? C52 H52 0.9500 . ? C52 C53 1.387(6) . ? C53 C54 1.378(6) . ? C53 C55 1.488(6) . ? C54 H54 0.9500 . ? C57 C58 1.383(7) . ? C57 C62 1.414(6) . ? C57 B1 1.636(6) . ? C58 H58 0.9500 . ? C58 C59 1.388(6) . ? C59 C60 1.398(6) . ? C59 C64 1.483(7) . ? C60 H60 0.9500 . ? C60 C61 1.368(7) . ? C61 C62 1.392(6) . ? C61 C63 1.500(6) . ? C62 H62 0.9500 . ? C65 C66 1.395(6) . ? C65 C70 1.401(6) . ? C65 B1 1.640(7) . ? C66 H66 0.9500 . ? C66 C67 1.383(7) . ? C67 C68 1.376(7) . ? C67 C71 1.504(6) . ? C68 H68 0.9500 . ? C68 C69 1.392(7) . ? C69 C70 1.381(7) . ? C69 C72 1.487(7) . ? C70 H70 0.9500 . ? C73 C74 1.395(7) . ? C73 C78 1.405(7) . ? C73 B1 1.633(6) . ? C74 H74 0.9500 . ? C74 C75 1.398(6) . ? C75 C76 1.389(7) . ? C75 C80 1.446(7) . ? C76 H76 0.9500 . ? C76 C77 1.381(7) . ? C77 C78 1.384(6) . ? C77 C79 1.495(7) . ? C78 H78 0.9500 . ? O5 C81 1.439(7) . ? O5 C84 1.431(7) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C81 C82 1.493(9) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C82 C83 1.525(9) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C83 C84 1.510(9) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? O6 C85 1.433(10) . ? O6 C88 1.420(10) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C85 C86 1.470(12) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C86 C87 1.539(12) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C87 C88 1.479(14) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? 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 In1 O1 C15 C10 171.1(3) . . . . ? In1 O1 C15 C14 -12.3(7) . . . . ? In1 O3 C0AA C1AA -134.3(5) . . . . ? In1 O3 C3AA C2AA 137.3(5) . . . . ? In1 O4 C45 C46 -133.6(5) . . . . ? In1 O4 C48 C47 159.7(5) . . . . ? In1 N1 C31 C26A 6.8(9) . . . . ? In1 N1 C31 C26B -28.8(12) . . . . ? In1 N1 C31 C30 157.2(6) . . . . ? In1 N1 C40A C41 172.2(13) . . . . ? In1 N1 C40B C41 -159.2(13) . . . . ? In1 N2 C25 C14 11.5(9) . . . . ? In1 N2 C26A C27 -173.5(7) . . . . ? In1 N2 C26A C31 51.0(10) . . . . ? In1 N2 C26B C27 -141.8(7) . . . . ? In1 N2 C26B C31 -8.4(15) . . . . ? In1 C32 C33 C34 -65.4(8) . . . . ? In1 C32 C33 C35 172.6(5) . . . . ? O2 C41 C42 C43 -0.3(7) . . . . ? O3 C0AA C1AA C2AA -21.4(8) . . . . ? O4 C45 C46 C47 -31.4(9) . . . . ? N1 C40A C41 O2 81.1(18) . . . . ? N1 C40A C41 C42 -105.6(17) . . . . ? N1 C40B C41 O2 35(2) . . . . ? N1 C40B C41 C42 -134.6(14) . . . . ? N2 C26A C27 C28 -170.6(7) . . . . ? N2 C26A C31 N1 -36.6(12) . . . . ? N2 C26A C31 C30 172.4(7) . . . . ? N2 C26B C27 C28 158.5(8) . . . . ? N2 C26B C31 N1 26.0(16) . . . . ? N2 C26B C31 C30 -160.1(8) . . . . ? C0AA O3 C3AA C2AA -31.1(7) . . . . ? C0AA C1AA C2AA C3AA 2.6(9) . . . . ? C1 C2 C3 C4 -1.4(8) . . . . ? C1AA C2AA C3AA O3 17.0(9) . . . . ? C2 C1 C6 C5 0.8(9) . . . . ? C2 C3 C4 C5 1.3(8) . . . . ? C2 C3 C4 C7 177.2(5) . . . . ? C3 C4 C5 C6 -0.2(8) . . . . ? C3 C4 C7 C8 -110.2(6) . . . . ? C3 C4 C7 C9 7.1(7) . . . . ? C3 C4 C7 C10 129.0(5) . . . . ? C3AA O3 C0AA C1AA 32.2(7) . . . . ? C4 C5 C6 C1 -0.9(9) . . . . ? C4 C7 C10 C11 112.2(5) . . . . ? C4 C7 C10 C15 -66.5(6) . . . . ? C5 C4 C7 C8 65.6(6) . . . . ? C5 C4 C7 C9 -177.0(4) . . . . ? C5 C4 C7 C10 -55.1(6) . . . . ? C6 C1 C2 C3 0.3(8) . . . . ? C7 C4 C5 C6 -176.3(5) . . . . ? C7 C10 C11 C12 -179.6(4) . . . . ? C7 C10 C15 O1 2.5(7) . . . . ? C7 C10 C15 C14 -174.3(4) . . . . ? C8 C7 C10 C11 -5.8(7) . . . . ? C8 C7 C10 C15 175.5(4) . . . . ? C9 C7 C10 C11 -123.7(5) . . . . ? C9 C7 C10 C15 57.6(6) . . . . ? C10 C11 C12 C13 -4.3(7) . . . . ? C10 C11 C12 C22 178.3(5) . . . . ? C11 C10 C15 O1 -176.2(4) . . . . ? C11 C10 C15 C14 7.0(7) . . . . ? C11 C12 C13 C14 3.3(7) . . . . ? C11 C12 C22 C19 68.7(6) . . . . ? C11 C12 C22 C23 -54.2(6) . . . . ? C11 C12 C22 C24 -172.4(5) . . . . ? C12 C13 C14 C15 2.9(8) . . . . ? C12 C13 C14 C25 -171.4(5) . . . . ? C13 C12 C22 C19 -108.5(5) . . . . ? C13 C12 C22 C23 128.7(5) . . . . ? C13 C12 C22 C24 10.5(7) . . . . ? C13 C14 C15 O1 175.3(4) . . . . ? C13 C14 C15 C10 -8.0(7) . . . . ? C13 C14 C25 N2 -175.0(6) . . . . ? C15 C10 C11 C12 -1.0(7) . . . . ? C15 C14 C25 N2 10.9(10) . . . . ? C16 C17 C18 C19 0.7(8) . . . . ? C17 C16 C21 C20 -0.3(8) . . . . ? C17 C18 C19 C20 -0.1(8) . . . . ? C17 C18 C19 C22 -178.3(5) . . . . ? C18 C19 C20 C21 -0.7(7) . . . . ? C18 C19 C22 C12 57.4(6) . . . . ? C18 C19 C22 C23 178.8(5) . . . . ? C18 C19 C22 C24 -63.5(6) . . . . ? C19 C20 C21 C16 0.9(8) . . . . ? C20 C19 C22 C12 -120.7(5) . . . . ? C20 C19 C22 C23 0.7(7) . . . . ? C20 C19 C22 C24 118.3(5) . . . . ? C21 C16 C17 C18 -0.5(8) . . . . ? C22 C12 C13 C14 -179.5(5) . . . . ? C22 C19 C20 C21 177.4(5) . . . . ? C25 N2 C26A C27 0.8(13) . . . . ? C25 N2 C26A C31 -134.7(8) . . . . ? C25 N2 C26B C27 59.3(12) . . . . ? C25 N2 C26B C31 -167.2(9) . . . . ? C25 C14 C15 O1 -11.0(8) . . . . ? C25 C14 C15 C10 165.8(5) . . . . ? C26A N2 C25 C14 -162.0(8) . . . . ? C26A C27 C28 C29B -3.0(11) . . . . ? C26B N2 C25 C14 169.6(8) . . . . ? C26B C27 C28 C29A 6.6(12) . . . . ? C27 C26A C31 N1 -169.4(8) . . . . ? C27 C26A C31 C30 39.6(13) . . . . ? C27 C26B C31 N1 156.1(9) . . . . ? C27 C26B C31 C30 -30.0(17) . . . . ? C27 C28 C29A C30 -39.3(12) . . . . ? C27 C28 C29B C30 40.5(13) . . . . ? C28 C29A C30 C31 38.2(12) . . . . ? C28 C29B C30 C31 -39.3(13) . . . . ? C29A C30 C31 N1 170.5(8) . . . . ? C29A C30 C31 C26B -3.5(14) . . . . ? C29B C30 C31 N1 -150.8(8) . . . . ? C29B C30 C31 C26A 0.1(12) . . . . ? C31 N1 C40A C41 40(2) . . . . ? C31 N1 C40B C41 85.0(18) . . . . ? C31 C26A C27 C28 -38.8(12) . . . . ? C31 C26B C27 C28 28.5(15) . . . . ? C40A N1 C31 C26A 140.5(13) . . . . ? C40A N1 C31 C30 -69.1(13) . . . . ? C40A C41 C42 C43 -173.4(11) . . . . ? C40B N1 C31 C26B 91.6(12) . . . . ? C40B N1 C31 C30 -82.4(9) . . . . ? C40B C41 C42 C43 171.0(10) . . . . ? C41 O2 C44 C43 -1.0(7) . . . . ? C41 C42 C43 C44 -0.3(7) . . . . ? C42 C43 C44 O2 0.8(7) . . . . ? C44 O2 C41 C40A 176.6(6) . . . . ? C44 O2 C41 C40B -170.0(12) . . . . ? C44 O2 C41 C42 0.7(6) . . . . ? C45 O4 C48 C47 4.6(8) . . . . ? C45 C46 C47 C48 34.4(10) . . . . ? C46 C47 C48 O4 -24.6(9) . . . . ? C48 O4 C45 C46 16.3(7) . . . . ? C49 C50 C51 C52 0.1(7) . . . . ? C49 C50 C51 C56 179.1(5) . . . . ? C50 C49 C54 C53 -1.3(7) . . . . ? C50 C49 B1 C57 141.2(4) . . . . ? C50 C49 B1 C65 -97.6(5) . . . . ? C50 C49 B1 C73 24.1(6) . . . . ? C50 C51 C52 C53 -1.9(7) . . . . ? C50 C51 C56 F4 144.7(5) . . . . ? C50 C51 C56 F5 -96.4(6) . . . . ? C50 C51 C56 F6 23.3(7) . . . . ? C51 C52 C53 C54 2.0(7) . . . . ? C51 C52 C53 C55 -178.4(5) . . . . ? C52 C51 C56 F4 -36.2(7) . . . . ? C52 C51 C56 F5 82.7(6) . . . . ? C52 C51 C56 F6 -157.7(5) . . . . ? C52 C53 C54 C49 -0.4(8) . . . . ? C52 C53 C55 F1 3.5(7) . . . . ? C52 C53 C55 F2 -117.3(5) . . . . ? C52 C53 C55 F3 124.3(5) . . . . ? C54 C49 C50 C51 1.5(7) . . . . ? C54 C49 B1 C57 -46.4(6) . . . . ? C54 C49 B1 C65 74.8(5) . . . . ? C54 C49 B1 C73 -163.5(4) . . . . ? C54 C53 C55 F1 -176.9(5) . . . . ? C54 C53 C55 F2 62.3(6) . . . . ? C54 C53 C55 F3 -56.0(6) . . . . ? C55 C53 C54 C49 180.0(5) . . . . ? C56 C51 C52 C53 179.1(5) . . . . ? C57 C58 C59 C60 -0.3(7) . . . . ? C57 C58 C59 C64 178.8(4) . . . . ? C58 C57 C62 C61 2.4(6) . . . . ? C58 C57 B1 C49 -29.4(6) . . . . ? C58 C57 B1 C65 -145.2(4) . . . . ? C58 C57 B1 C73 91.3(5) . . . . ? C58 C59 C60 C61 0.9(7) . . . . ? C58 C59 C64 F10 161.2(5) . . . . ? C58 C59 C64 F11 -77.5(6) . . . . ? C58 C59 C64 F12 39.4(6) . . . . ? C59 C60 C61 C62 0.3(7) . . . . ? C59 C60 C61 C63 -179.2(4) . . . . ? C60 C59 C64 F10 -19.7(7) . . . . ? C60 C59 C64 F11 101.6(5) . . . . ? C60 C59 C64 F12 -141.5(5) . . . . ? C60 C61 C62 C57 -2.0(7) . . . . ? C60 C61 C63 F7 -78.1(6) . . . . ? C60 C61 C63 F8 40.7(6) . . . . ? C60 C61 C63 F9 159.7(4) . . . . ? C62 C57 C58 C59 -1.3(6) . . . . ? C62 C57 B1 C49 155.8(4) . . . . ? C62 C57 B1 C65 40.0(5) . . . . ? C62 C57 B1 C73 -83.5(5) . . . . ? C62 C61 C63 F7 102.4(5) . . . . ? C62 C61 C63 F8 -138.8(5) . . . . ? C62 C61 C63 F9 -19.8(6) . . . . ? C63 C61 C62 C57 177.5(4) . . . . ? C64 C59 C60 C61 -178.2(4) . . . . ? C65 C66 C67 C68 -1.5(7) . . . . ? C65 C66 C67 C71 178.1(4) . . . . ? C66 C65 C70 C69 -2.4(7) . . . . ? C66 C65 B1 C49 -98.4(5) . . . . ? C66 C65 B1 C57 21.6(6) . . . . ? C66 C65 B1 C73 140.9(4) . . . . ? C66 C67 C68 C69 -0.8(7) . . . . ? C66 C67 C71 F13 69.0(5) . . . . ? C66 C67 C71 F14 -49.2(6) . . . . ? C66 C67 C71 F15 -169.8(4) . . . . ? C67 C68 C69 C70 1.4(7) . . . . ? C67 C68 C69 C72 179.0(5) . . . . ? C68 C67 C71 F13 -111.4(5) . . . . ? C68 C67 C71 F14 130.4(5) . . . . ? C68 C67 C71 F15 9.8(6) . . . . ? C68 C69 C70 C65 0.3(8) . . . . ? C68 C69 C72 F16 -125.7(5) . . . . ? C68 C69 C72 F17 118.0(6) . . . . ? C68 C69 C72 F18 -7.6(9) . . . . ? C70 C65 C66 C67 3.0(6) . . . . ? C70 C65 B1 C49 77.4(5) . . . . ? C70 C65 B1 C57 -162.5(4) . . . . ? C70 C65 B1 C73 -43.2(5) . . . . ? C70 C69 C72 F16 52.0(7) . . . . ? C70 C69 C72 F17 -64.3(7) . . . . ? C70 C69 C72 F18 170.1(6) . . . . ? C71 C67 C68 C69 179.7(5) . . . . ? C72 C69 C70 C65 -177.4(5) . . . . ? C73 C74 C75 C76 2.0(7) . . . . ? C73 C74 C75 C80 -175.9(4) . . . . ? C74 C73 C78 C77 2.1(6) . . . . ? C74 C73 B1 C49 -131.9(4) . . . . ? C74 C73 B1 C57 107.7(5) . . . . ? C74 C73 B1 C65 -15.7(6) . . . . ? C74 C75 C76 C77 0.8(7) . . . . ? C74 C75 C80 F22A -104.5(10) . . . . ? C74 C75 C80 F22B -150.5(17) . . . . ? C74 C75 C80 F23A 135.0(12) . . . . ? C74 C75 C80 F23B 96.5(15) . . . . ? C74 C75 C80 F24A 7.3(11) . . . . ? C74 C75 C80 F24B -17.3(17) . . . . ? C75 C76 C77 C78 -2.0(7) . . . . ? C75 C76 C77 C79 175.8(5) . . . . ? C76 C75 C80 F22A 77.6(10) . . . . ? C76 C75 C80 F22B 31.5(18) . . . . ? C76 C75 C80 F23A -43.0(13) . . . . ? C76 C75 C80 F23B -81.4(15) . . . . ? C76 C75 C80 F24A -170.6(9) . . . . ? C76 C75 C80 F24B 164.8(16) . . . . ? C76 C77 C78 C73 0.6(7) . . . . ? C76 C77 C79 F19 148.7(5) . . . . ? C76 C77 C79 F20 31.4(7) . . . . ? C76 C77 C79 F21 -91.9(7) . . . . ? C78 C73 C74 C75 -3.4(6) . . . . ? C78 C73 B1 C49 51.5(5) . . . . ? C78 C73 B1 C57 -68.9(5) . . . . ? C78 C73 B1 C65 167.8(4) . . . . ? C78 C77 C79 F19 -33.5(7) . . . . ? C78 C77 C79 F20 -150.8(5) . . . . ? C78 C77 C79 F21 85.9(7) . . . . ? C79 C77 C78 C73 -177.2(4) . . . . ? C80 C75 C76 C77 178.7(5) . . . . ? B1 C49 C50 C51 174.3(4) . . . . ? B1 C49 C54 C53 -174.5(4) . . . . ? B1 C57 C58 C59 -176.4(4) . . . . ? B1 C57 C62 C61 177.6(4) . . . . ? B1 C65 C66 C67 179.1(4) . . . . ? B1 C65 C70 C69 -178.6(4) . . . . ? B1 C73 C74 C75 179.9(4) . . . . ? B1 C73 C78 C77 179.0(4) . . . . ? O5 C81 C82 C83 -37.5(6) . . . . ? C81 O5 C84 C83 -20.1(6) . . . . ? C81 C82 C83 C84 25.0(6) . . . . ? C82 C83 C84 O5 -3.8(7) . . . . ? C84 O5 C81 C82 36.5(6) . . . . ? O6 C85 C86 C87 31.5(10) . . . . ? C85 O6 C88 C87 29.5(10) . . . . ? C85 C86 C87 C88 -12.5(10) . . . . ? C86 C87 C88 O6 -10.3(11) . . . . ? C88 O6 C85 C86 -38.5(10) . . . . ?