#------------------------------------------------------------------------------ #$Date: 2024-09-06 03:36:37 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294536 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716708.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_7716708 loop_ _publ_author_name 'Hsueh, Fang-Che' 'Barluzzi, Luciano' 'Rajeshkumar, Thayalan' 'Scopelliti, Rosario' 'Zivkovic, Ivica' 'Maron, Laurent' 'Mazzanti, Marinella' _publ_section_title ; Synthesis, structure and redox properties of single-atom bridged diuranium complexes supported by aryloxides. ; _journal_issue 32 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13416 _journal_page_last 13426 _journal_paper_doi 10.1039/d4dt01819b _journal_volume 53 _journal_year 2024 _chemical_formula_moiety 'C84 H126 O7 U2, C16 H32 Li O4, 2(C6 H14), 2(C4 H8 O)' _chemical_formula_sum 'C120 H202 Li O13 U2' _chemical_formula_weight 2335.80 _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 _atom_sites_solution_secondary difmap _audit_creation_date 2024-03-01 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-06-12 deposited with the CCDC. 2024-07-19 downloaded from the CCDC. ; _cell_angle_alpha 102.1051(10) _cell_angle_beta 97.5370(10) _cell_angle_gamma 95.7018(11) _cell_formula_units_Z 2 _cell_length_a 14.9084(2) _cell_length_b 19.4995(2) _cell_length_c 21.0862(2) _cell_measurement_reflns_used 33211 _cell_measurement_temperature 140.00(10) _cell_measurement_theta_max 76.0010 _cell_measurement_theta_min 4.1350 _cell_volume 5890.70(12) _computing_cell_refinement 'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.108a 64-bit (release 14-02-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 140.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2817 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -115.00 -20.00 1.00 1.00 -- -40.85 -41.00-164.00 95 2 \w 2.00 33.00 1.00 1.00 -- -40.85 41.00 -11.00 31 3 \w 16.00 115.00 1.00 1.00 -- 40.85 41.00 -11.00 99 4 \w 0.00 45.00 1.00 1.00 -- 40.85 -41.00-164.00 45 5 \w 88.00 178.00 1.00 4.00 -- 112.00 41.00 -11.00 90 6 \w 63.00 112.00 1.00 4.00 -- 112.00 -41.00-164.00 49 7 \w -66.00 -7.00 1.00 1.00 -- -40.85 125.00 60.00 59 8 \w 14.00 113.00 1.00 1.00 -- 40.85 57.00 90.00 99 9 \w -4.00 39.00 1.00 1.00 -- 40.85 -38.00 90.00 43 10 \w 27.00 95.00 1.00 1.00 -- 40.85-125.00-120.00 68 11 \w 27.00 83.00 1.00 1.00 -- 40.85-125.00 60.00 56 12 \w 103.00 176.00 1.00 4.00 -- 112.00 77.00 -60.00 73 13 \w 113.00 144.00 1.00 4.00 -- 112.00 45.00-120.00 31 14 \w 42.00 137.00 1.00 4.00 -- 112.00 -45.00 -60.00 95 15 \w 78.00 109.00 1.00 4.00 -- 112.00-111.00-180.00 31 16 \w 40.00 109.00 1.00 4.00 -- 112.00-111.00 -60.00 69 17 \w 125.00 152.00 1.00 4.00 -- 112.00 77.00-180.00 27 18 \w 105.00 173.00 1.00 4.00 -- 112.00 111.00 60.00 68 19 \w 104.00 144.00 1.00 4.00 -- 112.00 77.00 60.00 40 20 \w 41.00 68.00 1.00 4.00 -- 112.00-111.00 120.00 27 21 \w 69.00 109.00 1.00 4.00 -- 112.00-111.00 0.00 40 22 \w 29.00 82.00 1.00 4.00 -- 112.00 -94.00-150.00 53 23 \w 40.00 109.00 1.00 4.00 -- 112.00-111.00 90.00 69 24 \w 69.00 98.00 1.00 4.00 -- 112.00 -94.00 30.00 29 25 \w 41.00 108.00 1.00 4.00 -- 112.00-111.00 30.00 67 26 \w 85.00 178.00 1.00 4.00 -- 112.00 30.00 60.00 93 27 \w 105.00 133.00 1.00 4.00 -- 112.00 111.00 -90.00 28 28 \w 147.00 174.00 1.00 4.00 -- 112.00 111.00 -90.00 27 29 \w 30.00 57.00 1.00 4.00 -- 112.00 -94.00 120.00 27 30 \w 79.00 105.00 1.00 4.00 -- 112.00 -94.00 120.00 26 31 \w 84.00 141.00 1.00 4.00 -- 112.00 61.00 150.00 57 32 \w 124.00 169.00 1.00 4.00 -- 112.00 30.00 30.00 45 33 \w 81.00 108.00 1.00 4.00 -- 112.00-111.00 120.00 27 34 \w 29.00 74.00 1.00 4.00 -- 112.00 -94.00-120.00 45 35 \w 50.00 109.00 1.00 4.00 -- 112.00-111.00 -90.00 59 36 \w 75.00 103.00 1.00 4.00 -- 112.00-111.00 -30.00 28 37 \w 51.00 107.00 1.00 4.00 -- 112.00 -94.00-180.00 56 38 \w 105.00 168.00 1.00 4.00 -- 112.00 111.00 90.00 63 39 \w 108.00 135.00 1.00 4.00 -- 112.00 77.00 -90.00 27 40 \w 148.00 173.00 1.00 4.00 -- 112.00 77.00 -90.00 25 41 \w 38.00 65.00 1.00 4.00 -- 112.00 -94.00 90.00 27 42 \w 65.00 133.00 1.00 4.00 -- 112.00 178.00-150.00 68 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0821137000 _diffrn_orient_matrix_UB_12 0.0420780000 _diffrn_orient_matrix_UB_13 -0.0015911000 _diffrn_orient_matrix_UB_21 -0.0472026000 _diffrn_orient_matrix_UB_22 -0.0474732000 _diffrn_orient_matrix_UB_23 0.0390694000 _diffrn_orient_matrix_UB_31 0.0456472000 _diffrn_orient_matrix_UB_32 0.0511707000 _diffrn_orient_matrix_UB_33 0.0647615000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_unetI/netI 0.0273 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 28682 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 78.497 _diffrn_reflns_theta_min 2.808 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 8.110 _exptl_absorpt_correction_T_max 0.377 _exptl_absorpt_correction_T_min 0.127 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark brown' _exptl_crystal_density_diffrn 1.317 _exptl_crystal_description prism _exptl_crystal_F_000 2426 _exptl_crystal_size_max 0.424 _exptl_crystal_size_mid 0.232 _exptl_crystal_size_min 0.206 _refine_diff_density_max 1.756 _refine_diff_density_min -1.913 _refine_diff_density_rms 0.142 _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 1542 _refine_ls_number_reflns 28682 _refine_ls_number_restraints 1401 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0462 _refine_ls_R_factor_gt 0.0407 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0949P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1130 _refine_ls_wR_factor_ref 0.1196 _reflns_Friedel_coverage 0.000 _reflns_number_gt 24674 _reflns_number_total 28682 _reflns_threshold_expression 'I > 2\s(I)' _twin_special_details ; Component 2 rotated by -179.9855\% around [1.00 -0.00 -0.00] (reciprocal) or [0.99 0.10 0.11] (direct) ; _cod_data_source_file d4dt01819b2.cif _cod_data_source_block ah739 _cod_depositor_comments 'Adding full bibliography for 7716706--7716710.cif.' _cod_database_code 7716708 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula 'C120 H202 Li1 O13 U2' _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 0.286 _shelx_estimated_absorpt_t_min 0.130 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.8790(11) 0.1210(11) 2. 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 3. Restrained distances C107-C106 1.54 with sigma of 0.02 O16-C113 1.43 with sigma of 0.02 C110-C111 1.54 with sigma of 0.02 O11-Li1 \\sim O15-Li1 \\sim O12-Li1 \\sim O16-Li1 \\sim O9-Li1 \\sim O13-Li1 \\sim O14-Li1 \\sim O10-Li1 with sigma of 0.02 O9-C88 \\sim O9-C85 \\sim O13-C104 \\sim O13-C101 \\sim O15-C108 \\sim O15-C105 \\sim O11-C96 \\sim O11- C93 \\sim O10-C89 \\sim O10-C92 \\sim O14-C112 \\sim O14-C109 \\sim O16-C113 \\sim O16-C116 \\sim O12-C100 \\sim O12-C97 with sigma of 0.02 C103-C104 \\sim C102-C103 \\sim C102-C101 \\sim C85-C86 \\sim C86-C87 \\sim C88-C87 \\sim C108-C107 ~ C107-C106 \\sim C94-C93 \\sim C105-C106 \\sim C95-C96 \\sim C94-C95 \\sim C90-C89 \\sim C91-C92 \\sim C91- C90 \\sim C110-C109 \\sim C112-C111 \\sim C114-C113 \\sim C115-C114 \\sim C100-C99 \\sim C115-C116 ~ C98-C97 \\sim C98-C99 with sigma of 0.02 O20-C129 \\sim O19-C128 \\sim O20-C132 \\sim O19-C125 with sigma of 0.02 C126-C125 \\sim C126-C127 \\sim C128-C127 \\sim C130-C129 \\sim C131-C130 \\sim C131-C132 with sigma of 0.02 O17-C117 \\sim O18-C121 \\sim O17-C120 \\sim O18-C124 with sigma of 0.02 C121-C122 \\sim C118-C117 \\sim C122-C123 \\sim C119-C118 \\sim C124-C123 \\sim C119-C120 with sigma of 0.02 C120-C117 \\sim C124-C121 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim Li1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A O17 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim O18 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim O19 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim O20 \\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A 5. Others Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=Sof(C101)=Sof(H10F)=Sof(H10G)=Sof(C102)= Sof(H10H)=Sof(H10I)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(C104)=Sof(H10L)= Sof(H10M)=Sof(C105)=Sof(H10N)=Sof(H10O)=Sof(C106)=Sof(H10P)=Sof(H10Q)= Sof(C107)=Sof(H10R)=Sof(H10S)=Sof(C108)=Sof(H10T)=Sof(H10U)=Sof(C109)= Sof(H10V)=Sof(H10W)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=Sof(H11C)= Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)= Sof(C114)=Sof(H11I)=Sof(H11J)=Sof(C115)=Sof(H11K)=Sof(H11L)=Sof(C116)= Sof(H11M)=Sof(H11N)=1-FVAR(1) Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)= Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)= Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)= Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)= Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)= Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)= Sof(H99B)=Sof(C100)=Sof(H10D)=Sof(H10E)=FVAR(1) Sof(O18)=Sof(C121)=Sof(H12F)=Sof(H12G)=Sof(C122)=Sof(H12H)=Sof(H12I)= Sof(C123)=Sof(H12J)=Sof(H12K)=Sof(C124)=Sof(H12L)=Sof(H12M)=1-FVAR(2) Sof(O17)=Sof(C117)=Sof(H11O)=Sof(H11P)=Sof(C118)=Sof(H11Q)=Sof(H11R)= Sof(C119)=Sof(H11S)=Sof(H11T)=Sof(C120)=Sof(H12D)=Sof(H12E)=FVAR(2) Sof(O20)=Sof(C129)=Sof(H12V)=Sof(H12W)=Sof(C130)=Sof(H13U)=Sof(H13V)= Sof(C131)=Sof(H13W)=Sof(H13X)=Sof(C132)=Sof(H13Y)=Sof(H)=1-FVAR(3) Sof(O19)=Sof(C125)=Sof(H12N)=Sof(H12O)=Sof(C126)=Sof(H12P)=Sof(H12Q)= Sof(C127)=Sof(H12R)=Sof(H12S)=Sof(C128)=Sof(H12T)=Sof(H12U)=FVAR(3) 6.a Secondary CH2 refined with riding coordinates: C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A, H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,H10I), C103(H10J, H10K), C104(H10L,H10M), C105(H10N,H10O), C106(H10P,H10Q), C107(H10R,H10S), C108(H10T,H10U), C109(H10V,H10W), C110(H11A,H11B), C111(H11C,H11D), C112(H11E, H11F), C113(H11G,H11H), C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T), C120(H12D,H12E), C121(H12F, H12G), C122(H12H,H12I), C123(H12J,H12K), C124(H12L,H12M), C125(H12N,H12O), C126(H12P,H12Q), C127(H12R,H12S), C128(H12T,H12U), C129(H12V,H12W), C130(H13U, H13V), C131(H13W,H13X), C132(H13Y,H), C134(H13G,H13H), C135(H13I,H13J), C136(H13K,H13L), C137(H13M,H13N), C140(H14D,H14E), C141(H14F,H14G), C142(H14H, H14I), C143(H14J,H14K) 6.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C31(H31), C32(H32), C33(H33), C45(H45), C46(H46), C47(H47), C59(H59), C60(H60), C61(H61), C73(H73), C74(H74), C75(H75) 6.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B, H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A, H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B, H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A, H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B, H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A, H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C133(H13D,H13E,H13F), C138(H13O,H13P,H13Q), C139(H13R,H13S,H13T), C144(H14L,H14M,H14N) ; _shelx_res_file ; TITL AH739 in P-1 ah739.res created by SHELXL-2019/3 at 14:32:01 on 01-Mar-2024 CELL 1.54184 14.9084 19.4995 21.0862 102.1051 97.537 95.7018 ZERR 2 0.0002 0.0002 0.0002 0.001 0.001 0.0011 LATT 1 SFAC C H Li O U UNIT 240 404 2 26 4 DFIX 1.54 C107 C106 DFIX 1.43 O16 C113 SADI O11 Li1 O15 Li1 O12 Li1 O16 Li1 O9 Li1 O13 Li1 O14 Li1 O10 Li1 DFIX 1.54 C110 C111 SADI O9 C88 O9 C85 O13 C104 O13 C101 O15 C108 O15 C105 O11 C96 O11 C93 O10 = C89 O10 C92 O14 C112 O14 C109 O16 C113 O16 C116 O12 C100 O12 C97 SADI C103 C104 C102 C103 C102 C101 C85 C86 C86 C87 C88 C87 C108 C107 C107 = C106 C94 C93 C105 C106 C95 C96 C94 C95 C90 C89 C91 C92 C91 C90 C110 C109 = C112 C111 C114 C113 C115 C114 C100 C99 C115 C116 C98 C97 C98 C99 SIMU 0.02 0.04 2 O9 > Li1 SADI O20 C129 O19 C128 O20 C132 O19 C125 SADI C126 C125 C126 C127 C128 C127 C130 C129 C131 C130 C131 C132 SADI O17 C117 O18 C121 O17 C120 O18 C124 SADI C121 C122 C118 C117 C122 C123 C119 C118 C124 C123 C119 C120 SIMU 0.02 0.04 2 O17 > C132 SADI C120 C117 C124 C121 L.S. 10 PLAN 10 SIZE 0.424 0.232 0.206 TEMP -133 CONF FREE Li1 C108 list 4 MORE -1 BOND $H fmap 2 53 acta MERG 0 OMIT 0 -1 1 OMIT 1 23 2 OMIT 4 22 3 REM REM REM WGHT 0.094900 BASF 0.12099 FVAR 1.54978 0.68078 0.68417 0.47216 U1 5 0.515119 0.582489 0.446906 11.00000 0.02226 0.02382 = 0.01894 0.00882 0.00526 0.00605 O1 4 0.500000 0.500000 0.500000 10.50000 0.03093 0.03153 = 0.04431 0.00447 0.00768 0.00632 O2 4 0.375096 0.569004 0.387954 11.00000 0.02179 0.04090 = 0.03189 0.01481 0.00458 0.00997 O3 4 0.539177 0.699256 0.473057 11.00000 0.03545 0.02269 = 0.02335 0.00948 0.00893 0.00757 O4 4 0.656868 0.573155 0.427930 11.00000 0.02140 0.03199 = 0.03240 0.01093 0.00793 0.00829 C1 1 0.285815 0.558973 0.363051 11.00000 0.02340 0.03555 = 0.03190 0.01827 0.00479 0.00951 C2 1 0.255086 0.516972 0.298121 11.00000 0.02963 0.03467 = 0.02646 0.01346 0.00702 0.00915 C3 1 0.161606 0.501487 0.275647 11.00000 0.02972 0.04812 = 0.03167 0.01041 0.00188 0.00150 AFIX 43 H3 2 0.140864 0.472281 0.233109 11.00000 -1.20000 AFIX 0 C4 1 0.097988 0.527515 0.313636 11.00000 0.02820 0.05414 = 0.03969 0.00849 0.00380 0.00775 AFIX 43 H4 2 0.034469 0.515603 0.297875 11.00000 -1.20000 AFIX 0 C5 1 0.128760 0.570916 0.374580 11.00000 0.02978 0.04438 = 0.03608 0.00994 0.01172 0.01023 AFIX 43 H5 2 0.085204 0.590039 0.399952 11.00000 -1.20000 AFIX 0 C6 1 0.220626 0.587995 0.400631 11.00000 0.02567 0.03416 = 0.03140 0.01577 0.00790 0.00945 C7 1 0.320130 0.483753 0.253625 11.00000 0.03042 0.04877 = 0.02877 0.01117 0.00645 0.00946 C8 1 0.394704 0.538588 0.244913 11.00000 0.03850 0.06516 = 0.03889 0.01426 0.01695 0.00357 AFIX 137 H8A 2 0.366929 0.574158 0.225095 11.00000 -1.50000 H8B 2 0.434697 0.515338 0.216220 11.00000 -1.50000 H8C 2 0.430540 0.561604 0.287811 11.00000 -1.50000 AFIX 0 C9 1 0.270499 0.445722 0.183667 11.00000 0.04075 0.06473 = 0.02999 0.00293 0.00615 0.01329 AFIX 137 H9A 2 0.230767 0.403559 0.186261 11.00000 -1.50000 H9B 2 0.315792 0.431730 0.155372 11.00000 -1.50000 H9C 2 0.233668 0.477915 0.165292 11.00000 -1.50000 AFIX 0 C10 1 0.360316 0.425309 0.283379 11.00000 0.04567 0.05328 = 0.03481 0.00707 0.00395 0.02158 AFIX 137 H10A 2 0.389138 0.445431 0.328904 11.00000 -1.50000 H10B 2 0.405969 0.405953 0.257721 11.00000 -1.50000 H10C 2 0.311325 0.387481 0.282381 11.00000 -1.50000 AFIX 0 C11 1 0.248371 0.637679 0.469727 11.00000 0.03127 0.03712 = 0.02849 0.01254 0.01022 0.00996 C12 1 0.312168 0.702410 0.465504 11.00000 0.03754 0.03225 = 0.04240 0.01227 0.01175 0.00864 AFIX 137 H12A 2 0.364191 0.686949 0.444935 11.00000 -1.50000 H12B 2 0.334205 0.731410 0.509776 11.00000 -1.50000 H12C 2 0.279010 0.730369 0.439095 11.00000 -1.50000 AFIX 0 C13 1 0.289872 0.596006 0.517900 11.00000 0.03544 0.03472 = 0.02864 0.01123 0.00779 0.00617 AFIX 137 H13A 2 0.243281 0.559118 0.522740 11.00000 -1.50000 H13B 2 0.311913 0.628190 0.560713 11.00000 -1.50000 H13C 2 0.340919 0.574105 0.501002 11.00000 -1.50000 AFIX 0 C14 1 0.165443 0.665758 0.497833 11.00000 0.03873 0.04833 = 0.03712 0.00807 0.01634 0.01277 AFIX 137 H14A 2 0.133082 0.689813 0.467196 11.00000 -1.50000 H14B 2 0.186229 0.699184 0.540148 11.00000 -1.50000 H14C 2 0.124230 0.626152 0.504046 11.00000 -1.50000 AFIX 0 C15 1 0.541248 0.768142 0.499186 11.00000 0.02945 0.02962 = 0.02185 0.00957 0.00415 0.00469 C16 1 0.535553 0.791785 0.566334 11.00000 0.03870 0.02644 = 0.02455 0.00997 0.00547 0.00986 C17 1 0.533671 0.864557 0.590819 11.00000 0.06483 0.02654 = 0.02568 -0.00064 0.00605 0.01326 AFIX 43 H17 2 0.528400 0.880788 0.635745 11.00000 -1.20000 AFIX 0 C18 1 0.539183 0.912902 0.552068 11.00000 0.07653 0.02108 = 0.03733 0.00666 0.00670 0.00642 AFIX 43 H18 2 0.537959 0.961713 0.569864 11.00000 -1.20000 AFIX 0 C19 1 0.546683 0.888629 0.485460 11.00000 0.06109 0.03105 = 0.04349 0.02009 0.00729 0.01039 AFIX 43 H19 2 0.550791 0.921685 0.458331 11.00000 -1.20000 AFIX 0 C20 1 0.548204 0.817839 0.458670 11.00000 0.04081 0.02979 = 0.02519 0.01030 0.00638 0.00831 C21 1 0.535170 0.747961 0.618937 11.00000 0.03925 0.03577 = 0.01825 0.00735 0.00746 0.00790 C22 1 0.529218 0.666924 0.593113 11.00000 0.04782 0.03257 = 0.02210 0.01447 0.01233 0.01046 AFIX 137 H22A 2 0.527934 0.643521 0.629885 11.00000 -1.50000 H22B 2 0.582501 0.656180 0.571973 11.00000 -1.50000 H22C 2 0.473455 0.649807 0.561146 11.00000 -1.50000 AFIX 0 C23 1 0.453305 0.760116 0.656262 11.00000 0.05895 0.04431 = 0.03709 0.00881 0.02625 0.01061 AFIX 137 H23A 2 0.396428 0.748845 0.624859 11.00000 -1.50000 H23B 2 0.459756 0.809712 0.679957 11.00000 -1.50000 H23C 2 0.451905 0.729487 0.687598 11.00000 -1.50000 AFIX 0 C24 1 0.625275 0.770882 0.668014 11.00000 0.05670 0.04160 = 0.02355 0.00895 -0.00138 0.00210 AFIX 137 H24A 2 0.626441 0.742653 0.701409 11.00000 -1.50000 H24B 2 0.629230 0.821091 0.689265 11.00000 -1.50000 H24C 2 0.677186 0.763409 0.644432 11.00000 -1.50000 AFIX 0 C25 1 0.558109 0.793526 0.385720 11.00000 0.04591 0.03253 = 0.02771 0.01739 0.00821 0.00650 C26 1 0.472358 0.744282 0.346687 11.00000 0.03992 0.05077 = 0.02342 0.01349 0.00335 0.00618 AFIX 137 H26A 2 0.464634 0.701708 0.364237 11.00000 -1.50000 H26B 2 0.479403 0.730829 0.300325 11.00000 -1.50000 H26C 2 0.418591 0.769041 0.350717 11.00000 -1.50000 AFIX 0 C27 1 0.644191 0.757985 0.378586 11.00000 0.03855 0.05363 = 0.02916 0.01646 0.01145 0.00707 AFIX 137 H27A 2 0.697418 0.790285 0.403943 11.00000 -1.50000 H27B 2 0.651498 0.746293 0.332187 11.00000 -1.50000 H27C 2 0.638881 0.714577 0.395051 11.00000 -1.50000 AFIX 0 C28 1 0.566773 0.856498 0.352338 11.00000 0.07383 0.04739 = 0.03864 0.02656 0.00721 0.00350 AFIX 137 H28A 2 0.511034 0.879197 0.353165 11.00000 -1.50000 H28B 2 0.575587 0.839533 0.306717 11.00000 -1.50000 H28C 2 0.619209 0.890811 0.375902 11.00000 -1.50000 AFIX 0 C29 1 0.740739 0.555569 0.418965 11.00000 0.02515 0.02785 = 0.02945 0.01221 0.00794 0.00717 C30 1 0.815995 0.578895 0.470979 11.00000 0.02777 0.03755 = 0.02928 0.01667 0.00697 0.00406 C31 1 0.897611 0.552131 0.462765 11.00000 0.02700 0.04852 = 0.03467 0.01977 0.00320 0.00267 AFIX 43 H31 2 0.947410 0.565835 0.497810 11.00000 -1.20000 AFIX 0 C32 1 0.909431 0.506546 0.405950 11.00000 0.02872 0.05199 = 0.04489 0.02023 0.01399 0.01390 AFIX 43 H32 2 0.965162 0.487278 0.402668 11.00000 -1.20000 AFIX 0 C33 1 0.838195 0.489359 0.353598 11.00000 0.03378 0.03979 = 0.03187 0.00505 0.01197 0.00773 AFIX 43 H33 2 0.847175 0.460225 0.313385 11.00000 -1.20000 AFIX 0 C34 1 0.754205 0.513435 0.358185 11.00000 0.02836 0.03766 = 0.02897 0.01354 0.00970 0.00271 C35 1 0.809621 0.630889 0.535130 11.00000 0.03341 0.03865 = 0.02956 0.01317 0.00264 0.00360 C36 1 0.747514 0.595039 0.575233 11.00000 0.04771 0.03922 = 0.02888 0.01313 0.01307 0.01126 AFIX 137 H36A 2 0.688951 0.574758 0.547544 11.00000 -1.50000 H36B 2 0.737112 0.630224 0.613248 11.00000 -1.50000 H36C 2 0.777075 0.557391 0.590353 11.00000 -1.50000 AFIX 0 C37 1 0.773280 0.697900 0.520415 11.00000 0.03959 0.03062 = 0.03533 0.01160 0.00472 0.00164 AFIX 137 H37A 2 0.812374 0.718759 0.493608 11.00000 -1.50000 H37B 2 0.773467 0.732127 0.561758 11.00000 -1.50000 H37C 2 0.710834 0.685527 0.496498 11.00000 -1.50000 AFIX 0 C38 1 0.902219 0.655108 0.579811 11.00000 0.03973 0.06186 = 0.04222 0.01116 -0.00745 0.00812 AFIX 137 H38A 2 0.925017 0.614486 0.594096 11.00000 -1.50000 H38B 2 0.894908 0.690986 0.618306 11.00000 -1.50000 H38C 2 0.945814 0.675305 0.555538 11.00000 -1.50000 AFIX 0 C39 1 0.677446 0.492305 0.299067 11.00000 0.03449 0.04382 = 0.02669 0.00888 0.00608 0.00223 C40 1 0.710572 0.453954 0.236418 11.00000 0.04791 0.06901 = 0.03049 0.00833 0.01304 0.00256 AFIX 137 H40A 2 0.757767 0.485626 0.224719 11.00000 -1.50000 H40B 2 0.659080 0.440370 0.200328 11.00000 -1.50000 H40C 2 0.735919 0.411497 0.244396 11.00000 -1.50000 AFIX 0 C41 1 0.603130 0.440924 0.313407 11.00000 0.04493 0.04497 = 0.03760 0.00148 0.01418 -0.00706 AFIX 137 H41A 2 0.628953 0.398771 0.321739 11.00000 -1.50000 H41B 2 0.554151 0.427133 0.275564 11.00000 -1.50000 H41C 2 0.578442 0.463789 0.352151 11.00000 -1.50000 AFIX 0 C42 1 0.639793 0.558273 0.282478 11.00000 0.04083 0.06309 = 0.03276 0.02055 -0.00001 0.00204 AFIX 137 H42A 2 0.610823 0.581597 0.318823 11.00000 -1.50000 H42B 2 0.594663 0.544091 0.242359 11.00000 -1.50000 H42C 2 0.689939 0.591099 0.275697 11.00000 -1.50000 AFIX 0 U2 5 0.482659 0.077925 -0.057681 11.00000 0.02582 0.02550 = 0.02059 0.00979 0.00641 0.00724 O5 4 0.500000 0.000000 0.000000 10.50000 0.03484 0.03051 = 0.04644 0.00607 0.00614 0.00820 O6 4 0.339644 0.039642 -0.106944 11.00000 0.02790 0.03600 = 0.03142 0.01293 0.00978 0.00825 O7 4 0.461565 0.189122 -0.035288 11.00000 0.03802 0.02192 = 0.02216 0.00866 0.00860 0.01332 O8 4 0.621221 0.093996 -0.086868 11.00000 0.02860 0.03773 = 0.02540 0.00962 0.00454 0.00339 C43 1 0.252752 0.011089 -0.130954 11.00000 0.02901 0.03192 = 0.03264 0.01722 0.00525 0.00615 C44 1 0.231591 -0.032101 -0.196171 11.00000 0.03899 0.03674 = 0.03426 0.01442 0.00730 0.01122 C45 1 0.141577 -0.063407 -0.218342 11.00000 0.04342 0.04901 = 0.03543 0.00288 0.00350 0.00242 AFIX 43 H45 2 0.127030 -0.092626 -0.261390 11.00000 -1.20000 AFIX 0 C46 1 0.073686 -0.054237 -0.181514 11.00000 0.03559 0.05375 = 0.05185 0.00355 0.00244 -0.00164 AFIX 43 H46 2 0.013391 -0.077044 -0.198354 11.00000 -1.20000 AFIX 0 C47 1 0.094051 -0.010613 -0.118321 11.00000 0.03171 0.04994 = 0.04284 0.00944 0.01123 0.00677 AFIX 43 H47 2 0.046919 -0.004113 -0.092224 11.00000 -1.20000 AFIX 0 C48 1 0.182206 0.023573 -0.092806 11.00000 0.03243 0.03601 = 0.03187 0.01396 0.00753 0.00981 C49 1 0.304837 -0.046208 -0.240272 11.00000 0.04404 0.04380 = 0.02848 0.00981 0.01317 0.01227 C50 1 0.371976 -0.089380 -0.209618 11.00000 0.04928 0.05419 = 0.04114 0.00749 0.00831 0.02134 AFIX 137 H50A 2 0.400575 -0.062494 -0.165769 11.00000 -1.50000 H50B 2 0.419153 -0.099031 -0.237362 11.00000 -1.50000 H50C 2 0.339082 -0.134188 -0.206145 11.00000 -1.50000 AFIX 0 C51 1 0.266184 -0.090826 -0.309071 11.00000 0.06190 0.05836 = 0.02897 0.00809 0.00781 0.01500 AFIX 137 H51A 2 0.238363 -0.137350 -0.305678 11.00000 -1.50000 H51B 2 0.315548 -0.096720 -0.335405 11.00000 -1.50000 H51C 2 0.219905 -0.066959 -0.330156 11.00000 -1.50000 AFIX 0 C52 1 0.353129 0.023533 -0.249707 11.00000 0.06514 0.05293 = 0.04554 0.01880 0.02648 0.00581 AFIX 137 H52A 2 0.307605 0.051094 -0.266268 11.00000 -1.50000 H52B 2 0.395358 0.013196 -0.281324 11.00000 -1.50000 H52C 2 0.387206 0.050763 -0.207543 11.00000 -1.50000 AFIX 0 C53 1 0.198943 0.072244 -0.023211 11.00000 0.02967 0.03531 = 0.03385 0.01396 0.00832 0.00844 C54 1 0.111447 0.077362 0.008084 11.00000 0.03629 0.06312 = 0.04215 0.01206 0.01252 0.01408 AFIX 137 H54A 2 0.126432 0.106783 0.052798 11.00000 -1.50000 H54B 2 0.084527 0.029888 0.009550 11.00000 -1.50000 H54C 2 0.067695 0.098673 -0.018178 11.00000 -1.50000 AFIX 0 C55 1 0.234076 0.147380 -0.028600 11.00000 0.04494 0.03837 = 0.03504 0.01190 0.01199 0.01719 AFIX 137 H55A 2 0.188006 0.164547 -0.056841 11.00000 -1.50000 H55B 2 0.290644 0.146488 -0.047588 11.00000 -1.50000 H55C 2 0.245957 0.178967 0.015195 11.00000 -1.50000 AFIX 0 C56 1 0.265580 0.043808 0.023609 11.00000 0.03523 0.04374 = 0.03050 0.01552 0.00692 0.00852 AFIX 137 H56A 2 0.282192 0.078712 0.065454 11.00000 -1.50000 H56B 2 0.320624 0.034972 0.004043 11.00000 -1.50000 H56C 2 0.236518 -0.000435 0.031257 11.00000 -1.50000 AFIX 0 C57 1 0.455586 0.257742 -0.010261 11.00000 0.03296 0.03080 = 0.02345 0.00832 0.01245 0.01125 C58 1 0.443269 0.303673 -0.053844 11.00000 0.04201 0.03179 = 0.03146 0.01136 0.01218 0.01160 C59 1 0.438642 0.375280 -0.028015 11.00000 0.07175 0.04095 = 0.04459 0.02198 0.01876 0.02362 AFIX 43 H59 2 0.429692 0.406196 -0.056953 11.00000 -1.20000 AFIX 0 C60 1 0.446898 0.401656 0.038940 11.00000 0.08198 0.03825 = 0.04867 0.01017 0.02501 0.02486 AFIX 43 H60 2 0.445486 0.450613 0.055910 11.00000 -1.20000 AFIX 0 C61 1 0.457231 0.356390 0.081129 11.00000 0.06430 0.03986 = 0.03070 0.00225 0.01565 0.01329 AFIX 43 H61 2 0.461359 0.374899 0.126982 11.00000 -1.20000 AFIX 0 C62 1 0.461809 0.284094 0.058411 11.00000 0.03962 0.03961 = 0.02475 0.01244 0.00932 0.01095 C63 1 0.435465 0.276376 -0.129384 11.00000 0.04431 0.04526 = 0.03057 0.02208 0.01288 0.01601 C64 1 0.524059 0.248622 -0.147017 11.00000 0.04619 0.04476 = 0.03039 0.01930 0.01718 0.01122 AFIX 137 H64A 2 0.576344 0.284052 -0.125397 11.00000 -1.50000 H64B 2 0.522253 0.239443 -0.194706 11.00000 -1.50000 H64C 2 0.530070 0.204675 -0.132191 11.00000 -1.50000 AFIX 0 C65 1 0.353997 0.218509 -0.156469 11.00000 0.04955 0.04961 = 0.02534 0.01488 0.00824 0.01324 AFIX 137 H65A 2 0.361016 0.178834 -0.135180 11.00000 -1.50000 H65B 2 0.351431 0.201990 -0.203964 11.00000 -1.50000 H65C 2 0.297462 0.237709 -0.147579 11.00000 -1.50000 AFIX 0 C66 1 0.420413 0.336440 -0.165755 11.00000 0.06716 0.05578 = 0.03864 0.02851 0.01562 0.02412 AFIX 137 H66A 2 0.361411 0.352632 -0.159318 11.00000 -1.50000 H66B 2 0.420975 0.318765 -0.212751 11.00000 -1.50000 H66C 2 0.469320 0.375965 -0.148231 11.00000 -1.50000 AFIX 0 C67 1 0.471569 0.241600 0.112125 11.00000 0.04462 0.03250 = 0.01979 0.00929 0.01103 0.00886 C68 1 0.480571 0.162519 0.088966 11.00000 0.04890 0.03468 = 0.02305 0.01272 0.01273 0.01206 AFIX 137 H68A 2 0.426110 0.138894 0.057886 11.00000 -1.50000 H68B 2 0.486635 0.140710 0.126906 11.00000 -1.50000 H68C 2 0.534690 0.157684 0.067384 11.00000 -1.50000 AFIX 0 C69 1 0.387264 0.244648 0.147380 11.00000 0.05975 0.05126 = 0.03061 0.00802 0.02323 0.01413 AFIX 137 H69A 2 0.382558 0.293969 0.167546 11.00000 -1.50000 H69B 2 0.393456 0.217413 0.181490 11.00000 -1.50000 H69C 2 0.332195 0.224498 0.115512 11.00000 -1.50000 AFIX 0 C70 1 0.557845 0.273148 0.162468 11.00000 0.05090 0.04555 = 0.03090 0.00429 0.01057 0.01048 AFIX 137 H70A 2 0.612009 0.267517 0.141058 11.00000 -1.50000 H70B 2 0.560916 0.248464 0.198520 11.00000 -1.50000 H70C 2 0.555526 0.323545 0.179871 11.00000 -1.50000 AFIX 0 C71 1 0.709783 0.099647 -0.094102 11.00000 0.02968 0.03496 = 0.02560 0.01575 0.00757 0.00841 C72 1 0.778627 0.141522 -0.043435 11.00000 0.03183 0.03583 = 0.02799 0.01682 0.00576 0.00506 C73 1 0.870012 0.139716 -0.050799 11.00000 0.03011 0.05146 = 0.03114 0.01466 0.00350 0.00547 AFIX 43 H73 2 0.915862 0.166799 -0.016733 11.00000 -1.20000 AFIX 0 C74 1 0.896186 0.099756 -0.106123 11.00000 0.03178 0.05794 = 0.03801 0.01303 0.01065 0.01478 AFIX 43 H74 2 0.958902 0.097935 -0.109365 11.00000 -1.20000 AFIX 0 C75 1 0.829492 0.062860 -0.156142 11.00000 0.03761 0.04844 = 0.03044 0.01487 0.01181 0.01255 AFIX 43 H75 2 0.847543 0.036847 -0.194706 11.00000 -1.20000 AFIX 0 C76 1 0.736839 0.061716 -0.153099 11.00000 0.03626 0.03593 = 0.02710 0.01610 0.00843 0.00878 C77 1 0.755924 0.186815 0.019894 11.00000 0.03069 0.03745 = 0.02815 0.01199 0.00348 0.00421 C78 1 0.690460 0.238681 0.003231 11.00000 0.04010 0.03111 = 0.03639 0.01042 0.00792 0.00685 AFIX 137 H78A 2 0.717928 0.268145 -0.023348 11.00000 -1.50000 H78B 2 0.678856 0.268901 0.043919 11.00000 -1.50000 H78C 2 0.632781 0.212125 -0.021520 11.00000 -1.50000 AFIX 0 C79 1 0.716622 0.138914 0.061921 11.00000 0.04501 0.03964 = 0.03137 0.01362 0.01036 0.01309 AFIX 137 H79A 2 0.659092 0.111446 0.037869 11.00000 -1.50000 H79B 2 0.705500 0.168223 0.103219 11.00000 -1.50000 H79C 2 0.760286 0.106618 0.071398 11.00000 -1.50000 AFIX 0 C80 1 0.841433 0.232535 0.063209 11.00000 0.04212 0.05229 = 0.03625 0.00276 0.00117 0.00236 AFIX 137 H80A 2 0.885590 0.201772 0.075589 11.00000 -1.50000 H80B 2 0.823986 0.260581 0.102894 11.00000 -1.50000 H80C 2 0.869026 0.264286 0.038653 11.00000 -1.50000 AFIX 0 C81 1 0.667368 0.020264 -0.212354 11.00000 0.03998 0.04546 = 0.02395 0.00843 0.00722 0.00535 C82 1 0.713330 -0.009619 -0.271242 11.00000 0.05194 0.06528 = 0.03032 0.00823 0.01069 -0.00071 AFIX 137 H82A 2 0.748556 0.029193 -0.283807 11.00000 -1.50000 H82B 2 0.666572 -0.034356 -0.308260 11.00000 -1.50000 H82C 2 0.754243 -0.042798 -0.259306 11.00000 -1.50000 AFIX 0 C83 1 0.616555 -0.043648 -0.194258 11.00000 0.06364 0.05201 = 0.03654 -0.00068 0.02093 -0.01046 AFIX 137 H83A 2 0.660313 -0.074991 -0.182542 11.00000 -1.50000 H83B 2 0.571469 -0.069519 -0.231876 11.00000 -1.50000 H83C 2 0.585469 -0.027204 -0.156811 11.00000 -1.50000 AFIX 0 C84 1 0.601670 0.068873 -0.235917 11.00000 0.05556 0.07795 = 0.03698 0.01656 -0.00280 0.02326 AFIX 137 H84A 2 0.570911 0.089955 -0.199691 11.00000 -1.50000 H84B 2 0.556097 0.041218 -0.272404 11.00000 -1.50000 H84C 2 0.636081 0.106461 -0.250690 11.00000 -1.50000 AFIX 0 PART 1 O9 4 1.020551 0.871403 0.308223 21.00000 0.06189 0.10786 = 0.09244 0.03218 0.02761 0.03292 O10 4 1.172795 0.763017 0.268497 21.00000 0.05173 0.07229 = 0.09522 0.00958 0.02054 0.00214 O11 4 1.177184 0.844761 0.412841 21.00000 0.06238 0.06623 = 0.06498 0.01671 0.00950 0.00555 O12 4 1.011826 0.719526 0.337759 21.00000 0.03934 0.10458 = 0.05846 0.01303 0.00997 0.00910 PART 2 O13 4 1.037430 0.861849 0.276678 -21.00000 0.07236 0.11522 = 0.10179 0.01411 0.01362 0.01103 O14 4 1.147449 0.749722 0.257969 -21.00000 0.07401 0.09960 = 0.09201 0.02580 0.02194 0.02408 O15 4 1.183494 0.874186 0.397605 -21.00000 0.08913 0.10643 = 0.06751 0.01171 0.00987 0.02035 O16 4 0.995597 0.724472 0.321032 -21.00000 0.06443 0.11512 = 0.07258 0.01808 0.01511 -0.00663 PART 1 C85 1 0.970537 0.871692 0.242215 21.00000 0.08129 0.12078 = 0.08447 0.04982 0.02802 0.03696 AFIX 23 H85A 2 0.996487 0.911964 0.225583 21.00000 -1.20000 H85B 2 0.973120 0.827078 0.210252 21.00000 -1.20000 AFIX 0 C86 1 0.876281 0.878811 0.253613 21.00000 0.07272 0.08847 = 0.08931 0.04317 0.00714 0.03215 AFIX 23 H86A 2 0.846212 0.905168 0.223368 21.00000 -1.20000 H86B 2 0.840215 0.831721 0.246975 21.00000 -1.20000 AFIX 0 C87 1 0.884510 0.917502 0.321196 21.00000 0.09151 0.11113 = 0.08204 0.03425 0.03079 0.05109 AFIX 23 H87A 2 0.882669 0.968496 0.323099 21.00000 -1.20000 H87B 2 0.833503 0.899901 0.341719 21.00000 -1.20000 AFIX 0 C88 1 0.970266 0.906893 0.355374 21.00000 0.08038 0.09224 = 0.08434 0.02328 0.02054 0.03662 AFIX 23 H88A 2 1.005093 0.953034 0.379146 21.00000 -1.20000 H88B 2 0.959566 0.878040 0.387757 21.00000 -1.20000 AFIX 0 C89 1 1.162936 0.774761 0.200252 21.00000 0.08507 0.08153 = 0.08823 0.06039 0.03925 0.02982 AFIX 23 H89A 2 1.099644 0.759459 0.177079 21.00000 -1.20000 H89B 2 1.180344 0.825131 0.200384 21.00000 -1.20000 AFIX 0 C90 1 1.223530 0.732376 0.171612 21.00000 0.08942 0.11393 = 0.09599 0.05433 0.05329 0.02134 AFIX 23 H90A 2 1.287062 0.756296 0.184534 21.00000 -1.20000 H90B 2 1.208260 0.721232 0.123130 21.00000 -1.20000 AFIX 0 C91 1 1.212057 0.667306 0.197063 21.00000 0.10979 0.09167 = 0.10100 0.03586 0.02670 0.02605 AFIX 23 H91A 2 1.155551 0.636170 0.174168 21.00000 -1.20000 H91B 2 1.264833 0.640697 0.191892 21.00000 -1.20000 AFIX 0 C92 1 1.206721 0.693541 0.264998 21.00000 0.07016 0.07592 = 0.06663 0.03880 0.01654 0.02919 AFIX 23 H92A 2 1.267530 0.699171 0.292188 21.00000 -1.20000 H92B 2 1.164072 0.660864 0.280569 21.00000 -1.20000 AFIX 0 C93 1 1.263752 0.879714 0.405092 21.00000 0.08213 0.07588 = 0.05617 0.01393 0.00965 -0.01083 AFIX 23 H93A 2 1.305625 0.844715 0.392271 21.00000 -1.20000 H93B 2 1.255314 0.907605 0.371062 21.00000 -1.20000 AFIX 0 C94 1 1.299390 0.925223 0.468130 21.00000 0.09437 0.12124 = 0.08929 -0.00018 -0.00392 -0.01262 AFIX 23 H94A 2 1.297141 0.975436 0.466622 21.00000 -1.20000 H94B 2 1.363423 0.918692 0.482060 21.00000 -1.20000 AFIX 0 C95 1 1.241176 0.904633 0.512997 21.00000 0.11967 0.11568 = 0.05869 0.01177 0.00804 0.01895 AFIX 23 H95A 2 1.275090 0.878394 0.541530 21.00000 -1.20000 H95B 2 1.226088 0.947760 0.541499 21.00000 -1.20000 AFIX 0 C96 1 1.159063 0.861813 0.479934 21.00000 0.09871 0.08071 = 0.07524 0.01858 0.01675 0.02958 AFIX 23 H96A 2 1.105870 0.888208 0.483547 21.00000 -1.20000 H96B 2 1.148394 0.818682 0.497111 21.00000 -1.20000 AFIX 0 C97 1 0.968179 0.676891 0.272245 21.00000 0.04967 0.09314 = 0.05126 0.00207 0.00247 0.00081 AFIX 23 H97A 2 0.969392 0.706165 0.239190 21.00000 -1.20000 H97B 2 1.001673 0.636217 0.258825 21.00000 -1.20000 AFIX 0 C98 1 0.875025 0.651997 0.276242 21.00000 0.06416 0.08040 = 0.06833 0.02306 0.01167 -0.02450 AFIX 23 H98A 2 0.867981 0.600700 0.275053 21.00000 -1.20000 H98B 2 0.833032 0.660228 0.238940 21.00000 -1.20000 AFIX 0 C99 1 0.854629 0.692164 0.338927 21.00000 0.04741 0.09413 = 0.08080 0.03190 0.01784 -0.00702 AFIX 23 H99A 2 0.830388 0.736458 0.333713 21.00000 -1.20000 H99B 2 0.810423 0.663604 0.357340 21.00000 -1.20000 AFIX 0 C100 1 0.943993 0.706650 0.379698 21.00000 0.05798 0.09665 = 0.06994 0.03486 0.01711 0.00232 AFIX 23 H10D 2 0.956305 0.665762 0.398979 21.00000 -1.20000 H10E 2 0.946477 0.748678 0.415908 21.00000 -1.20000 AFIX 0 PART 2 C101 1 1.014827 0.932200 0.303283 -21.00000 0.07368 0.09519 = 0.09731 0.02709 0.00959 0.03098 AFIX 23 H10F 2 1.037036 0.947623 0.351046 -21.00000 -1.20000 H10G 2 1.040671 0.967535 0.280800 -21.00000 -1.20000 AFIX 0 C102 1 0.916182 0.921412 0.289549 -21.00000 0.08057 0.10478 = 0.09696 0.03762 0.01652 0.03497 AFIX 23 H10H 2 0.890890 0.966857 0.292702 -21.00000 -1.20000 H10I 2 0.889713 0.895050 0.319501 -21.00000 -1.20000 AFIX 0 C103 1 0.900468 0.879704 0.222209 -21.00000 0.07792 0.10380 = 0.09670 0.05045 0.00237 0.01648 AFIX 23 H10J 2 0.837921 0.853727 0.210876 -21.00000 -1.20000 H10K 2 0.908698 0.910491 0.191019 -21.00000 -1.20000 AFIX 0 C104 1 0.967535 0.831065 0.220186 -21.00000 0.06502 0.08532 = 0.07188 0.04248 0.00786 0.01537 AFIX 23 H10L 2 0.993709 0.826241 0.178925 -21.00000 -1.20000 H10M 2 0.939846 0.783804 0.223240 -21.00000 -1.20000 AFIX 0 C105 1 1.278804 0.895026 0.428025 -21.00000 0.09581 0.10185 = 0.06303 0.00624 0.01097 0.01149 AFIX 23 H10N 2 1.310241 0.852418 0.426183 -21.00000 -1.20000 H10O 2 1.309713 0.925879 0.403484 -21.00000 -1.20000 AFIX 0 C106 1 1.284585 0.932531 0.495933 -21.00000 0.09177 0.10879 = 0.05901 0.00165 0.00965 -0.00136 AFIX 23 H10P 2 1.314249 0.981698 0.502085 -21.00000 -1.20000 H10Q 2 1.321468 0.908807 0.525259 -21.00000 -1.20000 AFIX 0 C107 1 1.190713 0.932701 0.512115 -21.00000 0.08847 0.10346 = 0.06247 0.01393 0.00838 0.01155 AFIX 23 H10R 2 1.186131 0.921584 0.555375 -21.00000 -1.20000 H10S 2 1.166451 0.977760 0.510006 -21.00000 -1.20000 AFIX 0 C108 1 1.148205 0.875294 0.458075 -21.00000 0.08231 0.09970 = 0.06765 0.01443 0.02195 0.00475 AFIX 23 H10T 2 1.155974 0.829991 0.470947 -21.00000 -1.20000 H10U 2 1.081929 0.878344 0.450226 -21.00000 -1.20000 AFIX 0 C109 1 1.097714 0.704909 0.195443 -21.00000 0.08019 0.07382 = 0.07858 0.04808 0.01228 0.01215 AFIX 23 H10V 2 1.076660 0.656398 0.199315 -21.00000 -1.20000 H10W 2 1.045827 0.726312 0.176812 -21.00000 -1.20000 AFIX 0 C110 1 1.173351 0.707373 0.159648 -21.00000 0.09711 0.11036 = 0.08575 0.05030 0.03111 0.01070 AFIX 23 H11A 2 1.183829 0.753449 0.147311 -21.00000 -1.20000 H11B 2 1.162900 0.668965 0.119432 -21.00000 -1.20000 AFIX 0 C111 1 1.257719 0.696820 0.210885 -21.00000 0.08091 0.10714 = 0.09151 0.02812 0.03107 0.02164 AFIX 23 H11C 2 1.268839 0.646735 0.202802 -21.00000 -1.20000 H11D 2 1.314038 0.726681 0.207897 -21.00000 -1.20000 AFIX 0 C112 1 1.229608 0.718304 0.273117 -21.00000 0.07491 0.09625 = 0.09060 0.01547 0.00454 0.03063 AFIX 23 H11E 2 1.276933 0.753281 0.303741 -21.00000 -1.20000 H11F 2 1.216458 0.677261 0.292778 -21.00000 -1.20000 AFIX 0 C113 1 0.942754 0.687129 0.257753 -21.00000 0.08238 0.09492 = 0.04145 0.01332 0.03070 -0.00408 AFIX 23 H11G 2 0.951713 0.712516 0.222572 -21.00000 -1.20000 H11H 2 0.956604 0.638018 0.244483 -21.00000 -1.20000 AFIX 0 C114 1 0.853902 0.689549 0.275354 -21.00000 0.05901 0.10438 = 0.07064 0.01766 0.00762 -0.02003 AFIX 23 H11I 2 0.817133 0.642543 0.258316 -21.00000 -1.20000 H11J 2 0.823210 0.724236 0.255124 -21.00000 -1.20000 AFIX 0 C115 1 0.859122 0.709724 0.346975 -21.00000 0.04155 0.08176 = 0.06240 0.03832 0.01974 0.00707 AFIX 23 H11K 2 0.830174 0.753208 0.358886 -21.00000 -1.20000 H11L 2 0.825099 0.671591 0.362154 -21.00000 -1.20000 AFIX 0 C116 1 0.953001 0.722093 0.379477 -21.00000 0.04128 0.09536 = 0.06071 0.01331 0.02117 -0.00905 AFIX 23 H11M 2 0.969775 0.682738 0.399675 -21.00000 -1.20000 H11N 2 0.966878 0.767378 0.412726 -21.00000 -1.20000 AFIX 0 PART 0 LI1 3 1.095146 0.801810 0.331509 11.00000 0.05789 0.10132 = 0.08719 0.00694 0.01672 0.00839 PART 1 O17 4 0.083558 0.305370 -0.101605 31.00000 0.10950 0.09967 = 0.06883 0.01354 0.02366 -0.00860 C117 1 0.171848 0.339926 -0.070822 31.00000 0.08007 0.10017 = 0.06836 0.00255 0.03663 0.01521 AFIX 23 H11O 2 0.180644 0.388403 -0.078376 31.00000 -1.20000 H11P 2 0.219351 0.313513 -0.089348 31.00000 -1.20000 AFIX 0 C118 1 0.179172 0.342752 0.000838 31.00000 0.09152 0.09105 = 0.07340 0.02518 0.01316 0.00941 AFIX 23 H11Q 2 0.185765 0.392297 0.026232 31.00000 -1.20000 H11R 2 0.232337 0.320522 0.016143 31.00000 -1.20000 AFIX 0 C119 1 0.091992 0.302377 0.008438 31.00000 0.09008 0.07816 = 0.08258 0.03920 0.03070 0.02468 AFIX 23 H11S 2 0.072962 0.321412 0.051231 31.00000 -1.20000 H11T 2 0.097243 0.251428 0.003961 31.00000 -1.20000 AFIX 0 C120 1 0.027474 0.314915 -0.047594 31.00000 0.09167 0.09806 = 0.08556 0.04131 0.02486 0.00008 AFIX 23 H12D 2 -0.028298 0.279974 -0.058383 31.00000 -1.20000 H12E 2 0.010026 0.363259 -0.037824 31.00000 -1.20000 AFIX 0 PART 2 O18 4 0.069177 0.325323 -0.095068 -31.00000 0.08941 0.09728 = 0.06724 0.01899 0.02593 0.01257 C121 1 0.165947 0.320898 -0.093148 -31.00000 0.09877 0.10624 = 0.06675 0.00771 0.02478 0.01732 AFIX 23 H12F 2 0.195131 0.354769 -0.115684 -31.00000 -1.20000 H12G 2 0.177818 0.272450 -0.112428 -31.00000 -1.20000 AFIX 0 C122 1 0.196329 0.340921 -0.020673 -31.00000 0.08862 0.08576 = 0.06793 0.02365 0.03117 0.01579 AFIX 23 H12H 2 0.240672 0.310031 -0.007353 -31.00000 -1.20000 H12I 2 0.225707 0.390642 -0.007064 -31.00000 -1.20000 AFIX 0 C123 1 0.112832 0.331835 0.010092 -31.00000 0.10205 0.09949 = 0.07629 0.02710 0.02495 0.00779 AFIX 23 H12J 2 0.090842 0.377770 0.025570 -31.00000 -1.20000 H12K 2 0.123839 0.308561 0.047336 -31.00000 -1.20000 AFIX 0 C124 1 0.046611 0.285176 -0.046002 -31.00000 0.09987 0.08861 = 0.08576 0.04681 0.02921 -0.00461 AFIX 23 H12L 2 0.061022 0.235979 -0.056644 -31.00000 -1.20000 H12M 2 -0.017630 0.285445 -0.038721 -31.00000 -1.20000 AFIX 0 PART 1 O19 4 0.063590 0.134902 0.483753 41.00000 0.11625 0.12029 = 0.09538 0.00378 0.02711 0.00700 C125 1 0.134870 0.088406 0.474657 41.00000 0.11985 0.11785 = 0.08409 0.01922 0.01513 0.01267 AFIX 23 H12N 2 0.112338 0.040551 0.479458 41.00000 -1.20000 H12O 2 0.189413 0.107439 0.508282 41.00000 -1.20000 AFIX 0 C126 1 0.158837 0.084567 0.408457 41.00000 0.11531 0.10392 = 0.07849 0.01721 0.02930 0.01183 AFIX 23 H12P 2 0.155032 0.034801 0.384176 41.00000 -1.20000 H12Q 2 0.221266 0.108659 0.410882 41.00000 -1.20000 AFIX 0 C127 1 0.089246 0.121789 0.376378 41.00000 0.11282 0.09168 = 0.07689 0.01706 0.01831 0.00308 AFIX 23 H12R 2 0.118864 0.166945 0.369767 41.00000 -1.20000 H12S 2 0.061177 0.092101 0.332876 41.00000 -1.20000 AFIX 0 C128 1 0.018008 0.135885 0.418409 41.00000 0.11844 0.10727 = 0.09462 0.01611 0.01860 0.00863 AFIX 23 H12T 2 -0.002419 0.182503 0.417519 41.00000 -1.20000 H12U 2 -0.035395 0.098751 0.404045 41.00000 -1.20000 AFIX 0 PART 2 O20 4 0.049395 0.087273 0.468483 -41.00000 0.12394 0.12415 = 0.09409 0.01303 0.03957 0.00484 C129 1 0.032527 0.119496 0.411604 -41.00000 0.11312 0.10740 = 0.10221 0.01384 0.00793 0.01782 AFIX 23 H12V 2 0.023287 0.169580 0.426364 -41.00000 -1.20000 H12W 2 -0.022953 0.094032 0.381612 -41.00000 -1.20000 AFIX 0 C130 1 0.112815 0.114867 0.377375 -41.00000 0.10920 0.09565 = 0.08090 0.01647 0.02083 0.00530 AFIX 23 H13U 2 0.132113 0.160337 0.366153 -41.00000 -1.20000 H13V 2 0.099731 0.077026 0.336704 -41.00000 -1.20000 AFIX 0 C131 1 0.184022 0.097871 0.426479 -41.00000 0.10517 0.09294 = 0.08203 0.02030 0.02408 0.01537 AFIX 23 H13W 2 0.197655 0.048973 0.411360 -41.00000 -1.20000 H13X 2 0.240993 0.130773 0.432172 -41.00000 -1.20000 AFIX 0 C132 1 0.148203 0.105137 0.488792 -41.00000 0.12272 0.10071 = 0.08170 0.01581 0.02078 0.01477 AFIX 23 H13Y 2 0.172689 0.072141 0.514423 -41.00000 -1.20000 H 2 0.163794 0.154098 0.515598 -41.00000 -1.20000 AFIX 0 PART 0 C133 1 0.687778 0.434295 -0.046592 11.00000 0.09270 0.07303 = 0.14410 0.02382 0.01679 0.01118 AFIX 137 H13D 2 0.711804 0.391716 -0.067604 11.00000 -1.50000 H13E 2 0.712215 0.474753 -0.062794 11.00000 -1.50000 H13F 2 0.621027 0.427232 -0.057067 11.00000 -1.50000 AFIX 0 C134 1 0.716060 0.448501 0.027164 11.00000 0.07766 0.08375 = 0.14632 0.04614 0.02504 0.02428 AFIX 23 H13G 2 0.683165 0.412573 0.045667 11.00000 -1.20000 H13H 2 0.703320 0.495978 0.048658 11.00000 -1.20000 AFIX 0 C135 1 0.819680 0.444052 0.036793 11.00000 0.09384 0.11035 = 0.09614 0.03708 0.03951 0.02934 AFIX 23 H13I 2 0.831135 0.397096 0.013002 11.00000 -1.20000 H13J 2 0.851257 0.480522 0.018191 11.00000 -1.20000 AFIX 0 C136 1 0.856520 0.454900 0.106955 11.00000 0.12314 0.12928 = 0.09576 0.05690 0.04954 0.02637 AFIX 23 H13K 2 0.823210 0.418007 0.124104 11.00000 -1.20000 H13L 2 0.841102 0.501028 0.129637 11.00000 -1.20000 AFIX 0 C137 1 0.957253 0.454093 0.127447 11.00000 0.11792 0.12132 = 0.12099 0.04957 -0.05443 -0.00106 AFIX 23 H13M 2 0.974116 0.407778 0.106562 11.00000 -1.20000 H13N 2 0.969958 0.459460 0.175631 11.00000 -1.20000 AFIX 0 C138 1 1.016921 0.513794 0.108123 11.00000 0.08357 0.17655 = 0.10214 0.06149 -0.01213 0.01041 AFIX 137 H13O 2 0.990184 0.519826 0.064952 11.00000 -1.50000 H13P 2 1.078712 0.501210 0.106336 11.00000 -1.50000 H13Q 2 1.019605 0.558106 0.140858 11.00000 -1.50000 AFIX 0 C139 1 -0.158914 0.290201 0.298935 11.00000 0.12514 0.06557 = 0.09449 0.02898 0.04249 0.01667 AFIX 137 H13R 2 -0.202161 0.254332 0.266835 11.00000 -1.50000 H13S 2 -0.190863 0.329400 0.317524 11.00000 -1.50000 H13T 2 -0.132415 0.269102 0.334157 11.00000 -1.50000 AFIX 0 C140 1 -0.083230 0.317819 0.265193 11.00000 0.08852 0.05010 = 0.05113 0.01292 0.00364 0.01063 AFIX 23 H14D 2 -0.043942 0.357495 0.296966 11.00000 -1.20000 H14E 2 -0.111308 0.336971 0.228515 11.00000 -1.20000 AFIX 0 C141 1 -0.023066 0.263256 0.238240 11.00000 0.08352 0.04373 = 0.04089 0.00678 -0.00122 0.01135 AFIX 23 H14F 2 0.005308 0.244213 0.274897 11.00000 -1.20000 H14G 2 -0.062261 0.223502 0.206499 11.00000 -1.20000 AFIX 0 C142 1 0.051655 0.291224 0.204670 11.00000 0.08820 0.06608 = 0.07301 0.02321 0.01618 0.01287 AFIX 23 H14H 2 0.095618 0.326587 0.237749 11.00000 -1.20000 H14I 2 0.024357 0.315731 0.171731 11.00000 -1.20000 AFIX 0 C143 1 0.103096 0.234342 0.170734 11.00000 0.08782 0.08947 = 0.06568 0.02124 0.02176 0.02501 AFIX 23 H14J 2 0.058649 0.196385 0.140928 11.00000 -1.20000 H14K 2 0.142856 0.255113 0.143636 11.00000 -1.20000 AFIX 0 C144 1 0.160183 0.202788 0.217753 11.00000 0.06272 0.11126 = 0.10703 0.03344 0.01286 0.02219 AFIX 137 H14L 2 0.191302 0.166363 0.193289 11.00000 -1.50000 H14M 2 0.121139 0.181442 0.244297 11.00000 -1.50000 H14N 2 0.205620 0.239825 0.246568 11.00000 -1.50000 AFIX 0 HKLF 5 REM AH739 in P-1 REM wR2 = 0.1196, GooF = S = 1.023, Restrained GooF = 1.022 for all data REM R1 = 0.0407 for 24674 Fo > 4sig(Fo) and 0.0462 for all 28682 data REM 1542 parameters refined using 1401 restraints END WGHT 0.0949 0.0000 REM Highest difference peak 1.756, deepest hole -1.913, 1-sigma level 0.142 Q1 1 0.4164 0.0403 -0.0761 11.00000 0.05 1.76 Q2 1 0.5412 0.0372 -0.0540 11.00000 0.05 1.41 Q3 1 0.5824 0.6225 0.4665 11.00000 0.05 1.41 Q4 1 0.4581 0.6217 0.4413 11.00000 0.05 1.40 Q5 1 0.4291 0.0731 -0.0984 11.00000 0.05 1.23 Q6 1 0.4460 0.5526 0.4217 11.00000 0.05 1.23 Q7 1 0.4836 0.8753 0.7206 11.00000 0.05 1.17 Q8 1 0.5664 0.5375 0.4417 11.00000 0.05 1.17 Q9 1 0.8927 0.6820 0.2411 11.00000 0.05 1.16 Q10 1 0.5508 0.1068 -0.0355 11.00000 0.05 1.13 ; _shelx_res_checksum 40224 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 22.150 _oxdiff_exptl_absorpt_empirical_full_min 0.203 _oxdiff_twin_integration_method simultaneous _oxdiff_twin_items 2 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 U1 U 0.51512(2) 0.58249(2) 0.44691(2) 0.02068(5) Uani 1 1 d . . . . . O1 O 0.500000 0.500000 0.500000 0.0359(10) Uani 1 2 d S . P . . O2 O 0.3751(2) 0.56900(18) 0.38795(16) 0.0301(6) Uani 1 1 d . . . . . O3 O 0.5392(2) 0.69926(15) 0.47306(14) 0.0259(6) Uani 1 1 d . . . . . O4 O 0.6569(2) 0.57315(17) 0.42793(15) 0.0274(6) Uani 1 1 d . . . . . C1 C 0.2858(3) 0.5590(2) 0.3631(2) 0.0283(9) Uani 1 1 d . . . . . C2 C 0.2551(3) 0.5170(2) 0.2981(2) 0.0287(9) Uani 1 1 d . . . . . C3 C 0.1616(3) 0.5015(3) 0.2756(2) 0.0368(10) Uani 1 1 d . . . . . H3 H 0.140864 0.472281 0.233109 0.044 Uiso 1 1 calc R U . . . C4 C 0.0980(4) 0.5275(3) 0.3136(3) 0.0410(11) Uani 1 1 d . . . . . H4 H 0.034469 0.515603 0.297875 0.049 Uiso 1 1 calc R U . . . C5 C 0.1288(3) 0.5709(3) 0.3746(2) 0.0356(10) Uani 1 1 d . . . . . H5 H 0.085204 0.590039 0.399952 0.043 Uiso 1 1 calc R U . . . C6 C 0.2206(3) 0.5880(2) 0.4006(2) 0.0285(9) Uani 1 1 d . . . . . C7 C 0.3201(3) 0.4838(3) 0.2536(2) 0.0352(10) Uani 1 1 d . . . . . C8 C 0.3947(4) 0.5386(4) 0.2449(3) 0.0464(13) Uani 1 1 d . . . . . H8A H 0.366929 0.574158 0.225095 0.070 Uiso 1 1 calc R U . . . H8B H 0.434697 0.515338 0.216220 0.070 Uiso 1 1 calc R U . . . H8C H 0.430540 0.561604 0.287811 0.070 Uiso 1 1 calc R U . . . C9 C 0.2705(4) 0.4457(4) 0.1837(3) 0.0458(13) Uani 1 1 d . . . . . H9A H 0.230767 0.403559 0.186261 0.069 Uiso 1 1 calc R U . . . H9B H 0.315792 0.431730 0.155372 0.069 Uiso 1 1 calc R U . . . H9C H 0.233668 0.477915 0.165292 0.069 Uiso 1 1 calc R U . . . C10 C 0.3603(4) 0.4253(3) 0.2834(3) 0.0442(12) Uani 1 1 d . . . . . H10A H 0.389138 0.445431 0.328904 0.066 Uiso 1 1 calc R U . . . H10B H 0.405969 0.405953 0.257721 0.066 Uiso 1 1 calc R U . . . H10C H 0.311325 0.387481 0.282381 0.066 Uiso 1 1 calc R U . . . C11 C 0.2484(3) 0.6377(3) 0.4697(2) 0.0306(9) Uani 1 1 d . . . . . C12 C 0.3122(4) 0.7024(3) 0.4655(3) 0.0360(10) Uani 1 1 d . . . . . H12A H 0.364191 0.686949 0.444935 0.054 Uiso 1 1 calc R U . . . H12B H 0.334205 0.731410 0.509776 0.054 Uiso 1 1 calc R U . . . H12C H 0.279010 0.730369 0.439095 0.054 Uiso 1 1 calc R U . . . C13 C 0.2899(3) 0.5960(3) 0.5179(2) 0.0320(9) Uani 1 1 d . . . . . H13A H 0.243281 0.559118 0.522740 0.048 Uiso 1 1 calc R U . . . H13B H 0.311913 0.628190 0.560713 0.048 Uiso 1 1 calc R U . . . H13C H 0.340919 0.574105 0.501002 0.048 Uiso 1 1 calc R U . . . C14 C 0.1654(4) 0.6658(3) 0.4978(3) 0.0402(11) Uani 1 1 d . . . . . H14A H 0.133082 0.689813 0.467196 0.060 Uiso 1 1 calc R U . . . H14B H 0.186229 0.699184 0.540148 0.060 Uiso 1 1 calc R U . . . H14C H 0.124230 0.626152 0.504046 0.060 Uiso 1 1 calc R U . . . C15 C 0.5412(3) 0.7681(2) 0.4992(2) 0.0263(8) Uani 1 1 d . . . . . C16 C 0.5356(3) 0.7918(2) 0.5663(2) 0.0288(9) Uani 1 1 d . . . . . C17 C 0.5337(4) 0.8646(3) 0.5908(2) 0.0396(12) Uani 1 1 d . . . . . H17 H 0.528400 0.880788 0.635745 0.047 Uiso 1 1 calc R U . . . C18 C 0.5392(5) 0.9129(3) 0.5521(3) 0.0452(13) Uani 1 1 d . . . . . H18 H 0.537959 0.961713 0.569864 0.054 Uiso 1 1 calc R U . . . C19 C 0.5467(4) 0.8886(3) 0.4855(3) 0.0432(12) Uani 1 1 d . . . . . H19 H 0.550791 0.921685 0.458331 0.052 Uiso 1 1 calc R U . . . C20 C 0.5482(3) 0.8178(2) 0.4587(2) 0.0309(9) Uani 1 1 d . . . . . C21 C 0.5352(3) 0.7480(3) 0.6189(2) 0.0304(9) Uani 1 1 d . . . . . C22 C 0.5292(4) 0.6669(2) 0.5931(2) 0.0319(10) Uani 1 1 d . . . . . H22A H 0.527934 0.643521 0.629885 0.048 Uiso 1 1 calc R U . . . H22B H 0.582501 0.656180 0.571973 0.048 Uiso 1 1 calc R U . . . H22C H 0.473455 0.649807 0.561146 0.048 Uiso 1 1 calc R U . . . C23 C 0.4533(5) 0.7601(3) 0.6563(3) 0.0448(13) Uani 1 1 d . . . . . H23A H 0.396428 0.748845 0.624859 0.067 Uiso 1 1 calc R U . . . H23B H 0.459756 0.809712 0.679957 0.067 Uiso 1 1 calc R U . . . H23C H 0.451905 0.729487 0.687598 0.067 Uiso 1 1 calc R U . . . C24 C 0.6253(4) 0.7709(3) 0.6680(2) 0.0414(12) Uani 1 1 d . . . . . H24A H 0.626441 0.742653 0.701409 0.062 Uiso 1 1 calc R U . . . H24B H 0.629230 0.821091 0.689265 0.062 Uiso 1 1 calc R U . . . H24C H 0.677186 0.763409 0.644432 0.062 Uiso 1 1 calc R U . . . C25 C 0.5581(4) 0.7935(3) 0.3857(2) 0.0335(10) Uani 1 1 d . . . . . C26 C 0.4724(4) 0.7443(3) 0.3467(2) 0.0374(11) Uani 1 1 d . . . . . H26A H 0.464634 0.701708 0.364237 0.056 Uiso 1 1 calc R U . . . H26B H 0.479403 0.730829 0.300325 0.056 Uiso 1 1 calc R U . . . H26C H 0.418591 0.769041 0.350717 0.056 Uiso 1 1 calc R U . . . C27 C 0.6442(4) 0.7580(3) 0.3786(2) 0.0387(11) Uani 1 1 d . . . . . H27A H 0.697418 0.790285 0.403943 0.058 Uiso 1 1 calc R U . . . H27B H 0.651498 0.746293 0.332187 0.058 Uiso 1 1 calc R U . . . H27C H 0.638881 0.714577 0.395051 0.058 Uiso 1 1 calc R U . . . C28 C 0.5668(5) 0.8565(3) 0.3523(3) 0.0512(15) Uani 1 1 d . . . . . H28A H 0.511034 0.879197 0.353165 0.077 Uiso 1 1 calc R U . . . H28B H 0.575587 0.839533 0.306717 0.077 Uiso 1 1 calc R U . . . H28C H 0.619209 0.890811 0.375902 0.077 Uiso 1 1 calc R U . . . C29 C 0.7407(3) 0.5556(2) 0.4190(2) 0.0260(8) Uani 1 1 d . . . . . C30 C 0.8160(3) 0.5789(3) 0.4710(2) 0.0300(9) Uani 1 1 d . . . . . C31 C 0.8976(3) 0.5521(3) 0.4628(2) 0.0355(10) Uani 1 1 d . . . . . H31 H 0.947410 0.565835 0.497810 0.043 Uiso 1 1 calc R U . . . C32 C 0.9094(3) 0.5065(3) 0.4060(3) 0.0391(11) Uani 1 1 d . . . . . H32 H 0.965162 0.487278 0.402668 0.047 Uiso 1 1 calc R U . . . C33 C 0.8382(3) 0.4894(3) 0.3536(2) 0.0348(10) Uani 1 1 d . . . . . H33 H 0.847175 0.460225 0.313385 0.042 Uiso 1 1 calc R U . . . C34 C 0.7542(3) 0.5134(3) 0.3582(2) 0.0304(9) Uani 1 1 d . . . . . C35 C 0.8096(3) 0.6309(3) 0.5351(2) 0.0333(10) Uani 1 1 d . . . . . C36 C 0.7475(4) 0.5950(3) 0.5752(2) 0.0367(10) Uani 1 1 d . . . . . H36A H 0.688951 0.574758 0.547544 0.055 Uiso 1 1 calc R U . . . H36B H 0.737112 0.630224 0.613248 0.055 Uiso 1 1 calc R U . . . H36C H 0.777075 0.557391 0.590353 0.055 Uiso 1 1 calc R U . . . C37 C 0.7733(4) 0.6979(3) 0.5204(2) 0.0349(10) Uani 1 1 d . . . . . H37A H 0.812374 0.718759 0.493608 0.052 Uiso 1 1 calc R U . . . H37B H 0.773467 0.732127 0.561758 0.052 Uiso 1 1 calc R U . . . H37C H 0.710834 0.685527 0.496498 0.052 Uiso 1 1 calc R U . . . C38 C 0.9022(4) 0.6551(4) 0.5798(3) 0.0492(13) Uani 1 1 d . . . . . H38A H 0.925017 0.614486 0.594096 0.074 Uiso 1 1 calc R U . . . H38B H 0.894908 0.690986 0.618306 0.074 Uiso 1 1 calc R U . . . H38C H 0.945814 0.675305 0.555538 0.074 Uiso 1 1 calc R U . . . C39 C 0.6774(4) 0.4923(3) 0.2991(2) 0.0349(10) Uani 1 1 d . . . . . C40 C 0.7106(4) 0.4540(4) 0.2364(3) 0.0493(14) Uani 1 1 d . . . . . H40A H 0.757767 0.485626 0.224719 0.074 Uiso 1 1 calc R U . . . H40B H 0.659080 0.440370 0.200328 0.074 Uiso 1 1 calc R U . . . H40C H 0.735919 0.411497 0.244396 0.074 Uiso 1 1 calc R U . . . C41 C 0.6031(4) 0.4409(3) 0.3134(3) 0.0439(12) Uani 1 1 d . . . . . H41A H 0.628953 0.398771 0.321739 0.066 Uiso 1 1 calc R U . . . H41B H 0.554151 0.427133 0.275564 0.066 Uiso 1 1 calc R U . . . H41C H 0.578442 0.463789 0.352151 0.066 Uiso 1 1 calc R U . . . C42 C 0.6398(4) 0.5583(3) 0.2825(3) 0.0450(13) Uani 1 1 d . . . . . H42A H 0.610823 0.581597 0.318823 0.067 Uiso 1 1 calc R U . . . H42B H 0.594663 0.544091 0.242359 0.067 Uiso 1 1 calc R U . . . H42C H 0.689939 0.591099 0.275697 0.067 Uiso 1 1 calc R U . . . U2 U 0.48266(2) 0.07792(2) -0.05768(2) 0.02276(5) Uani 1 1 d . . . . . O5 O 0.500000 0.000000 0.000000 0.0374(11) Uani 1 2 d S . P . . O6 O 0.3396(2) 0.03964(18) -0.10694(16) 0.0302(6) Uani 1 1 d . . . . . O7 O 0.4616(2) 0.18912(15) -0.03529(14) 0.0258(6) Uani 1 1 d . . . . . O8 O 0.6212(2) 0.09400(18) -0.08687(15) 0.0302(6) Uani 1 1 d . . . . . C43 C 0.2528(3) 0.0111(2) -0.1310(2) 0.0295(9) Uani 1 1 d . . . . . C44 C 0.2316(4) -0.0321(3) -0.1962(2) 0.0351(10) Uani 1 1 d . . . . . C45 C 0.1416(4) -0.0634(3) -0.2183(3) 0.0441(12) Uani 1 1 d . . . . . H45 H 0.127030 -0.092626 -0.261390 0.053 Uiso 1 1 calc R U . . . C46 C 0.0737(4) -0.0542(3) -0.1815(3) 0.0492(13) Uani 1 1 d . . . . . H46 H 0.013391 -0.077044 -0.198354 0.059 Uiso 1 1 calc R U . . . C47 C 0.0941(4) -0.0106(3) -0.1183(3) 0.0411(11) Uani 1 1 d . . . . . H47 H 0.046919 -0.004113 -0.092224 0.049 Uiso 1 1 calc R U . . . C48 C 0.1822(3) 0.0236(3) -0.0928(2) 0.0319(9) Uani 1 1 d . . . . . C49 C 0.3048(4) -0.0462(3) -0.2403(2) 0.0374(11) Uani 1 1 d . . . . . C50 C 0.3720(4) -0.0894(3) -0.2096(3) 0.0476(13) Uani 1 1 d . . . . . H50A H 0.400575 -0.062494 -0.165769 0.071 Uiso 1 1 calc R U . . . H50B H 0.419153 -0.099031 -0.237362 0.071 Uiso 1 1 calc R U . . . H50C H 0.339082 -0.134188 -0.206145 0.071 Uiso 1 1 calc R U . . . C51 C 0.2662(5) -0.0908(4) -0.3091(3) 0.0494(14) Uani 1 1 d . . . . . H51A H 0.238363 -0.137350 -0.305678 0.074 Uiso 1 1 calc R U . . . H51B H 0.315548 -0.096720 -0.335405 0.074 Uiso 1 1 calc R U . . . H51C H 0.219905 -0.066959 -0.330156 0.074 Uiso 1 1 calc R U . . . C52 C 0.3531(5) 0.0235(3) -0.2497(3) 0.0519(15) Uani 1 1 d . . . . . H52A H 0.307605 0.051094 -0.266268 0.078 Uiso 1 1 calc R U . . . H52B H 0.395358 0.013196 -0.281324 0.078 Uiso 1 1 calc R U . . . H52C H 0.387206 0.050763 -0.207543 0.078 Uiso 1 1 calc R U . . . C53 C 0.1989(3) 0.0722(3) -0.0232(2) 0.0314(9) Uani 1 1 d . . . . . C54 C 0.1114(4) 0.0774(4) 0.0081(3) 0.0460(13) Uani 1 1 d . . . . . H54A H 0.126432 0.106783 0.052798 0.069 Uiso 1 1 calc R U . . . H54B H 0.084527 0.029888 0.009550 0.069 Uiso 1 1 calc R U . . . H54C H 0.067695 0.098673 -0.018178 0.069 Uiso 1 1 calc R U . . . C55 C 0.2341(4) 0.1474(3) -0.0286(3) 0.0376(11) Uani 1 1 d . . . . . H55A H 0.188006 0.164547 -0.056841 0.056 Uiso 1 1 calc R U . . . H55B H 0.290644 0.146488 -0.047588 0.056 Uiso 1 1 calc R U . . . H55C H 0.245957 0.178967 0.015195 0.056 Uiso 1 1 calc R U . . . C56 C 0.2656(3) 0.0438(3) 0.0236(2) 0.0350(10) Uani 1 1 d . . . . . H56A H 0.282192 0.078712 0.065454 0.053 Uiso 1 1 calc R U . . . H56B H 0.320624 0.034972 0.004043 0.053 Uiso 1 1 calc R U . . . H56C H 0.236518 -0.000435 0.031257 0.053 Uiso 1 1 calc R U . . . C57 C 0.4556(3) 0.2577(2) -0.0103(2) 0.0275(8) Uani 1 1 d . . . . . C58 C 0.4433(4) 0.3037(3) -0.0538(2) 0.0334(10) Uani 1 1 d . . . . . C59 C 0.4386(5) 0.3753(3) -0.0280(3) 0.0486(14) Uani 1 1 d . . . . . H59 H 0.429692 0.406196 -0.056953 0.058 Uiso 1 1 calc R U . . . C60 C 0.4469(6) 0.4017(3) 0.0389(3) 0.0537(16) Uani 1 1 d . . . . . H60 H 0.445486 0.450613 0.055910 0.064 Uiso 1 1 calc R U . . . C61 C 0.4572(5) 0.3564(3) 0.0811(3) 0.0446(13) Uani 1 1 d . . . . . H61 H 0.461359 0.374899 0.126982 0.054 Uiso 1 1 calc R U . . . C62 C 0.4618(4) 0.2841(3) 0.0584(2) 0.0331(10) Uani 1 1 d . . . . . C63 C 0.4355(4) 0.2764(3) -0.1294(2) 0.0367(11) Uani 1 1 d . . . . . C64 C 0.5241(4) 0.2486(3) -0.1470(2) 0.0374(11) Uani 1 1 d . . . . . H64A H 0.576344 0.284052 -0.125397 0.056 Uiso 1 1 calc R U . . . H64B H 0.522253 0.239443 -0.194706 0.056 Uiso 1 1 calc R U . . . H64C H 0.530070 0.204675 -0.132191 0.056 Uiso 1 1 calc R U . . . C65 C 0.3540(4) 0.2185(3) -0.1565(2) 0.0398(11) Uani 1 1 d . . . . . H65A H 0.361016 0.178834 -0.135180 0.060 Uiso 1 1 calc R U . . . H65B H 0.351431 0.201990 -0.203964 0.060 Uiso 1 1 calc R U . . . H65C H 0.297462 0.237709 -0.147579 0.060 Uiso 1 1 calc R U . . . C66 C 0.4204(5) 0.3364(3) -0.1658(3) 0.0494(14) Uani 1 1 d . . . . . H66A H 0.361411 0.352632 -0.159318 0.074 Uiso 1 1 calc R U . . . H66B H 0.420975 0.318765 -0.212751 0.074 Uiso 1 1 calc R U . . . H66C H 0.469320 0.375965 -0.148231 0.074 Uiso 1 1 calc R U . . . C67 C 0.4716(4) 0.2416(2) 0.1121(2) 0.0310(9) Uani 1 1 d . . . . . C68 C 0.4806(4) 0.1625(3) 0.0890(2) 0.0335(10) Uani 1 1 d . . . . . H68A H 0.426110 0.138894 0.057886 0.050 Uiso 1 1 calc R U . . . H68B H 0.486635 0.140710 0.126906 0.050 Uiso 1 1 calc R U . . . H68C H 0.534690 0.157684 0.067384 0.050 Uiso 1 1 calc R U . . . C69 C 0.3873(4) 0.2446(3) 0.1474(3) 0.0454(13) Uani 1 1 d . . . . . H69A H 0.382558 0.293969 0.167546 0.068 Uiso 1 1 calc R U . . . H69B H 0.393456 0.217413 0.181490 0.068 Uiso 1 1 calc R U . . . H69C H 0.332195 0.224498 0.115512 0.068 Uiso 1 1 calc R U . . . C70 C 0.5578(4) 0.2731(3) 0.1625(3) 0.0424(12) Uani 1 1 d . . . . . H70A H 0.612009 0.267517 0.141058 0.064 Uiso 1 1 calc R U . . . H70B H 0.560916 0.248464 0.198520 0.064 Uiso 1 1 calc R U . . . H70C H 0.555526 0.323545 0.179871 0.064 Uiso 1 1 calc R U . . . C71 C 0.7098(3) 0.0996(2) -0.0941(2) 0.0282(9) Uani 1 1 d . . . . . C72 C 0.7786(3) 0.1415(3) -0.0434(2) 0.0303(9) Uani 1 1 d . . . . . C73 C 0.8700(3) 0.1397(3) -0.0508(2) 0.0369(10) Uani 1 1 d . . . . . H73 H 0.915862 0.166799 -0.016733 0.044 Uiso 1 1 calc R U . . . C74 C 0.8962(4) 0.0998(3) -0.1061(3) 0.0412(11) Uani 1 1 d . . . . . H74 H 0.958902 0.097935 -0.109365 0.049 Uiso 1 1 calc R U . . . C75 C 0.8295(4) 0.0629(3) -0.1561(2) 0.0369(10) Uani 1 1 d . . . . . H75 H 0.847543 0.036847 -0.194706 0.044 Uiso 1 1 calc R U . . . C76 C 0.7368(3) 0.0617(3) -0.1531(2) 0.0312(9) Uani 1 1 d . . . . . C77 C 0.7559(3) 0.1868(3) 0.0199(2) 0.0315(9) Uani 1 1 d . . . . . C78 C 0.6905(4) 0.2387(3) 0.0032(2) 0.0351(10) Uani 1 1 d . . . . . H78A H 0.717928 0.268145 -0.023348 0.053 Uiso 1 1 calc R U . . . H78B H 0.678856 0.268901 0.043919 0.053 Uiso 1 1 calc R U . . . H78C H 0.632781 0.212125 -0.021520 0.053 Uiso 1 1 calc R U . . . C79 C 0.7166(4) 0.1389(3) 0.0619(2) 0.0369(10) Uani 1 1 d . . . . . H79A H 0.659092 0.111446 0.037869 0.055 Uiso 1 1 calc R U . . . H79B H 0.705500 0.168223 0.103219 0.055 Uiso 1 1 calc R U . . . H79C H 0.760286 0.106618 0.071398 0.055 Uiso 1 1 calc R U . . . C80 C 0.8414(4) 0.2325(3) 0.0632(3) 0.0454(12) Uani 1 1 d . . . . . H80A H 0.885590 0.201772 0.075589 0.068 Uiso 1 1 calc R U . . . H80B H 0.823986 0.260581 0.102894 0.068 Uiso 1 1 calc R U . . . H80C H 0.869026 0.264286 0.038653 0.068 Uiso 1 1 calc R U . . . C81 C 0.6674(4) 0.0203(3) -0.2124(2) 0.0362(10) Uani 1 1 d . . . . . C82 C 0.7133(4) -0.0096(4) -0.2712(3) 0.0498(14) Uani 1 1 d . . . . . H82A H 0.748556 0.029193 -0.283807 0.075 Uiso 1 1 calc R U . . . H82B H 0.666572 -0.034356 -0.308260 0.075 Uiso 1 1 calc R U . . . H82C H 0.754243 -0.042798 -0.259306 0.075 Uiso 1 1 calc R U . . . C83 C 0.6166(5) -0.0436(3) -0.1943(3) 0.0524(15) Uani 1 1 d . . . . . H83A H 0.660313 -0.074991 -0.182542 0.079 Uiso 1 1 calc R U . . . H83B H 0.571469 -0.069519 -0.231876 0.079 Uiso 1 1 calc R U . . . H83C H 0.585469 -0.027204 -0.156811 0.079 Uiso 1 1 calc R U . . . C84 C 0.6017(5) 0.0689(4) -0.2359(3) 0.0562(16) Uani 1 1 d . . . . . H84A H 0.570911 0.089955 -0.199691 0.084 Uiso 1 1 calc R U . . . H84B H 0.556097 0.041218 -0.272404 0.084 Uiso 1 1 calc R U . . . H84C H 0.636081 0.106461 -0.250690 0.084 Uiso 1 1 calc R U . . . O9 O 1.0206(6) 0.8714(6) 0.3082(5) 0.083(2) Uani 0.681(7) 1 d D U P A 1 O10 O 1.1728(7) 0.7630(6) 0.2685(5) 0.074(3) Uani 0.681(7) 1 d D U P A 1 O11 O 1.1772(6) 0.8448(5) 0.4128(4) 0.064(2) Uani 0.681(7) 1 d D U P A 1 O12 O 1.0118(6) 0.7195(6) 0.3378(5) 0.068(3) Uani 0.681(7) 1 d D U P A 1 O13 O 1.0374(16) 0.8618(11) 0.2767(10) 0.098(5) Uani 0.319(7) 1 d D U P A 2 O14 O 1.1474(16) 0.7497(16) 0.2580(10) 0.086(5) Uani 0.319(7) 1 d D U P A 2 O15 O 1.1835(15) 0.8742(12) 0.3976(9) 0.089(5) Uani 0.319(7) 1 d D U P A 2 O16 O 0.9956(19) 0.7245(16) 0.3210(13) 0.085(5) Uani 0.319(7) 1 d D U P A 2 C85 C 0.9705(9) 0.8717(10) 0.2422(7) 0.088(3) Uani 0.681(7) 1 d D U P A 1 H85A H 0.996487 0.911964 0.225583 0.106 Uiso 0.681(7) 1 calc R U P A 1 H85B H 0.973120 0.827078 0.210252 0.106 Uiso 0.681(7) 1 calc R U P A 1 C86 C 0.8763(9) 0.8788(8) 0.2536(7) 0.079(3) Uani 0.681(7) 1 d D U P A 1 H86A H 0.846212 0.905168 0.223368 0.095 Uiso 0.681(7) 1 calc R U P A 1 H86B H 0.840215 0.831721 0.246975 0.095 Uiso 0.681(7) 1 calc R U P A 1 C87 C 0.8845(10) 0.9175(9) 0.3212(6) 0.089(4) Uani 0.681(7) 1 d D U P A 1 H87A H 0.882669 0.968496 0.323099 0.107 Uiso 0.681(7) 1 calc R U P A 1 H87B H 0.833503 0.899901 0.341719 0.107 Uiso 0.681(7) 1 calc R U P A 1 C88 C 0.9703(9) 0.9069(8) 0.3554(6) 0.083(3) Uani 0.681(7) 1 d D U P A 1 H88A H 1.005093 0.953034 0.379146 0.099 Uiso 0.681(7) 1 calc R U P A 1 H88B H 0.959566 0.878040 0.387757 0.099 Uiso 0.681(7) 1 calc R U P A 1 C89 C 1.1629(9) 0.7748(7) 0.2003(6) 0.075(3) Uani 0.681(7) 1 d D U P A 1 H89A H 1.099644 0.759459 0.177079 0.090 Uiso 0.681(7) 1 calc R U P A 1 H89B H 1.180344 0.825131 0.200384 0.090 Uiso 0.681(7) 1 calc R U P A 1 C90 C 1.2235(11) 0.7324(8) 0.1716(8) 0.091(4) Uani 0.681(7) 1 d D U P A 1 H90A H 1.287062 0.756296 0.184534 0.109 Uiso 0.681(7) 1 calc R U P A 1 H90B H 1.208260 0.721232 0.123130 0.109 Uiso 0.681(7) 1 calc R U P A 1 C91 C 1.2121(14) 0.6673(8) 0.1971(7) 0.097(4) Uani 0.681(7) 1 d D U P A 1 H91A H 1.155551 0.636170 0.174168 0.116 Uiso 0.681(7) 1 calc R U P A 1 H91B H 1.264833 0.640697 0.191892 0.116 Uiso 0.681(7) 1 calc R U P A 1 C92 C 1.2067(10) 0.6935(6) 0.2650(6) 0.066(3) Uani 0.681(7) 1 d D U P A 1 H92A H 1.267530 0.699171 0.292188 0.079 Uiso 0.681(7) 1 calc R U P A 1 H92B H 1.164072 0.660864 0.280569 0.079 Uiso 0.681(7) 1 calc R U P A 1 C93 C 1.2638(10) 0.8797(8) 0.4051(6) 0.073(3) Uani 0.681(7) 1 d D U P A 1 H93A H 1.305625 0.844715 0.392271 0.088 Uiso 0.681(7) 1 calc R U P A 1 H93B H 1.255314 0.907605 0.371062 0.088 Uiso 0.681(7) 1 calc R U P A 1 C94 C 1.2994(13) 0.9252(12) 0.4681(7) 0.109(5) Uani 0.681(7) 1 d D U P A 1 H94A H 1.297141 0.975436 0.466622 0.130 Uiso 0.681(7) 1 calc R U P A 1 H94B H 1.363423 0.918692 0.482060 0.130 Uiso 0.681(7) 1 calc R U P A 1 C95 C 1.2412(12) 0.9046(10) 0.5130(7) 0.099(4) Uani 0.681(7) 1 d D U P A 1 H95A H 1.275090 0.878394 0.541530 0.119 Uiso 0.681(7) 1 calc R U P A 1 H95B H 1.226088 0.947760 0.541499 0.119 Uiso 0.681(7) 1 calc R U P A 1 C96 C 1.1591(12) 0.8618(8) 0.4799(6) 0.083(4) Uani 0.681(7) 1 d D U P A 1 H96A H 1.105870 0.888208 0.483547 0.100 Uiso 0.681(7) 1 calc R U P A 1 H96B H 1.148394 0.818682 0.497111 0.100 Uiso 0.681(7) 1 calc R U P A 1 C97 C 0.9682(8) 0.6769(9) 0.2722(6) 0.068(3) Uani 0.681(7) 1 d D U P A 1 H97A H 0.969392 0.706165 0.239190 0.081 Uiso 0.681(7) 1 calc R U P A 1 H97B H 1.001673 0.636217 0.258825 0.081 Uiso 0.681(7) 1 calc R U P A 1 C98 C 0.8750(9) 0.6520(8) 0.2762(6) 0.072(3) Uani 0.681(7) 1 d D U P A 1 H98A H 0.867981 0.600700 0.275053 0.087 Uiso 0.681(7) 1 calc R U P A 1 H98B H 0.833032 0.660228 0.238940 0.087 Uiso 0.681(7) 1 calc R U P A 1 C99 C 0.8546(16) 0.6922(11) 0.3389(8) 0.073(4) Uani 0.681(7) 1 d D U P A 1 H99A H 0.830388 0.736458 0.333713 0.087 Uiso 0.681(7) 1 calc R U P A 1 H99B H 0.810423 0.663604 0.357340 0.087 Uiso 0.681(7) 1 calc R U P A 1 C100 C 0.9440(13) 0.7066(12) 0.3797(10) 0.072(4) Uani 0.681(7) 1 d D U P A 1 H10D H 0.956305 0.665762 0.398979 0.087 Uiso 0.681(7) 1 calc R U P A 1 H10E H 0.946477 0.748678 0.415908 0.087 Uiso 0.681(7) 1 calc R U P A 1 C101 C 1.0148(17) 0.9322(13) 0.3033(16) 0.087(5) Uani 0.319(7) 1 d D U P A 2 H10F H 1.037036 0.947623 0.351046 0.104 Uiso 0.319(7) 1 calc R U P A 2 H10G H 1.040671 0.967535 0.280800 0.104 Uiso 0.319(7) 1 calc R U P A 2 C102 C 0.9162(18) 0.9214(19) 0.2895(15) 0.090(5) Uani 0.319(7) 1 d D U P A 2 H10H H 0.890890 0.966857 0.292702 0.108 Uiso 0.319(7) 1 calc R U P A 2 H10I H 0.889713 0.895050 0.319501 0.108 Uiso 0.319(7) 1 calc R U P A 2 C103 C 0.900(2) 0.8797(17) 0.2222(15) 0.089(6) Uani 0.319(7) 1 d D U P A 2 H10J H 0.837921 0.853727 0.210876 0.107 Uiso 0.319(7) 1 calc R U P A 2 H10K H 0.908698 0.910491 0.191019 0.107 Uiso 0.319(7) 1 calc R U P A 2 C104 C 0.9675(17) 0.8311(14) 0.2202(12) 0.070(5) Uani 0.319(7) 1 d D U P A 2 H10L H 0.993709 0.826241 0.178925 0.084 Uiso 0.319(7) 1 calc R U P A 2 H10M H 0.939846 0.783804 0.223240 0.084 Uiso 0.319(7) 1 calc R U P A 2 C105 C 1.2788(17) 0.895(2) 0.4280(14) 0.089(5) Uani 0.319(7) 1 d D U P A 2 H10N H 1.310241 0.852418 0.426183 0.107 Uiso 0.319(7) 1 calc R U P A 2 H10O H 1.309713 0.925879 0.403484 0.107 Uiso 0.319(7) 1 calc R U P A 2 C106 C 1.285(2) 0.933(2) 0.4959(15) 0.090(6) Uani 0.319(7) 1 d D U P A 2 H10P H 1.314249 0.981698 0.502085 0.108 Uiso 0.319(7) 1 calc R U P A 2 H10Q H 1.321468 0.908807 0.525259 0.108 Uiso 0.319(7) 1 calc R U P A 2 C107 C 1.191(2) 0.9327(18) 0.5121(13) 0.086(5) Uani 0.319(7) 1 d D U P A 2 H10R H 1.186131 0.921584 0.555375 0.103 Uiso 0.319(7) 1 calc R U P A 2 H10S H 1.166451 0.977760 0.510006 0.103 Uiso 0.319(7) 1 calc R U P A 2 C108 C 1.148(2) 0.8753(18) 0.4581(12) 0.083(6) Uani 0.319(7) 1 d D U P A 2 H10T H 1.155974 0.829991 0.470947 0.100 Uiso 0.319(7) 1 calc R U P A 2 H10U H 1.081929 0.878344 0.450226 0.100 Uiso 0.319(7) 1 calc R U P A 2 C109 C 1.0977(16) 0.7049(13) 0.1954(10) 0.073(4) Uani 0.319(7) 1 d D U P A 2 H10V H 1.076660 0.656398 0.199315 0.087 Uiso 0.319(7) 1 calc R U P A 2 H10W H 1.045827 0.726312 0.176812 0.087 Uiso 0.319(7) 1 calc R U P A 2 C110 C 1.1734(19) 0.707(2) 0.1596(15) 0.092(5) Uani 0.319(7) 1 d D U P A 2 H11A H 1.183829 0.753449 0.147311 0.111 Uiso 0.319(7) 1 calc R U P A 2 H11B H 1.162900 0.668965 0.119432 0.111 Uiso 0.319(7) 1 calc R U P A 2 C111 C 1.258(2) 0.697(2) 0.2109(14) 0.090(5) Uani 0.319(7) 1 d D U P A 2 H11C H 1.268839 0.646735 0.202802 0.108 Uiso 0.319(7) 1 calc R U P A 2 H11D H 1.314038 0.726681 0.207897 0.108 Uiso 0.319(7) 1 calc R U P A 2 C112 C 1.230(2) 0.718(2) 0.2731(16) 0.088(6) Uani 0.319(7) 1 d D U P A 2 H11E H 1.276933 0.753281 0.303741 0.105 Uiso 0.319(7) 1 calc R U P A 2 H11F H 1.216458 0.677261 0.292778 0.105 Uiso 0.319(7) 1 calc R U P A 2 C113 C 0.9428(18) 0.687(2) 0.2578(12) 0.072(5) Uani 0.319(7) 1 d D U P A 2 H11G H 0.951713 0.712516 0.222572 0.087 Uiso 0.319(7) 1 calc R U P A 2 H11H H 0.956604 0.638018 0.244483 0.087 Uiso 0.319(7) 1 calc R U P A 2 C114 C 0.8539(18) 0.690(2) 0.2754(13) 0.081(5) Uani 0.319(7) 1 d D U P A 2 H11I H 0.817133 0.642543 0.258316 0.097 Uiso 0.319(7) 1 calc R U P A 2 H11J H 0.823210 0.724236 0.255124 0.097 Uiso 0.319(7) 1 calc R U P A 2 C115 C 0.859(3) 0.710(2) 0.3470(14) 0.058(5) Uani 0.319(7) 1 d D U P A 2 H11K H 0.830174 0.753208 0.358886 0.069 Uiso 0.319(7) 1 calc R U P A 2 H11L H 0.825099 0.671591 0.362154 0.069 Uiso 0.319(7) 1 calc R U P A 2 C116 C 0.953(3) 0.722(3) 0.3795(18) 0.066(5) Uani 0.319(7) 1 d D U P A 2 H11M H 0.969775 0.682738 0.399675 0.080 Uiso 0.319(7) 1 calc R U P A 2 H11N H 0.966878 0.767378 0.412726 0.080 Uiso 0.319(7) 1 calc R U P A 2 Li1 Li 1.0951(7) 0.8018(6) 0.3315(5) 0.084(3) Uani 1 1 d D U . . . O17 O 0.0836(11) 0.3054(10) -0.1016(7) 0.094(4) Uani 0.68(2) 1 d D U P B 1 C117 C 0.1718(10) 0.3399(10) -0.0708(8) 0.083(4) Uani 0.68(2) 1 d D U P B 1 H11O H 0.180644 0.388403 -0.078376 0.099 Uiso 0.68(2) 1 calc R U P B 1 H11P H 0.219351 0.313513 -0.089348 0.099 Uiso 0.68(2) 1 calc R U P B 1 C118 C 0.1792(13) 0.3428(11) 0.0008(8) 0.084(4) Uani 0.68(2) 1 d D U P B 1 H11Q H 0.185765 0.392297 0.026232 0.101 Uiso 0.68(2) 1 calc R U P B 1 H11R H 0.232337 0.320522 0.016143 0.101 Uiso 0.68(2) 1 calc R U P B 1 C119 C 0.0920(11) 0.3024(10) 0.0084(8) 0.078(3) Uani 0.68(2) 1 d D U P B 1 H11S H 0.072962 0.321412 0.051231 0.094 Uiso 0.68(2) 1 calc R U P B 1 H11T H 0.097243 0.251428 0.003961 0.094 Uiso 0.68(2) 1 calc R U P B 1 C120 C 0.0275(10) 0.3149(12) -0.0476(7) 0.089(4) Uani 0.68(2) 1 d D U P B 1 H12D H -0.028298 0.279974 -0.058383 0.106 Uiso 0.68(2) 1 calc R U P B 1 H12E H 0.010026 0.363259 -0.037824 0.106 Uiso 0.68(2) 1 calc R U P B 1 O18 O 0.069(2) 0.3253(19) -0.0951(18) 0.083(5) Uani 0.32(2) 1 d D U P B 2 C121 C 0.166(2) 0.321(2) -0.0931(19) 0.091(6) Uani 0.32(2) 1 d D U P B 2 H12F H 0.195131 0.354769 -0.115684 0.109 Uiso 0.32(2) 1 calc R U P B 2 H12G H 0.177818 0.272450 -0.112428 0.109 Uiso 0.32(2) 1 calc R U P B 2 C122 C 0.196(2) 0.341(2) -0.0207(18) 0.078(5) Uani 0.32(2) 1 d D U P B 2 H12H H 0.240672 0.310031 -0.007353 0.093 Uiso 0.32(2) 1 calc R U P B 2 H12I H 0.225707 0.390642 -0.007064 0.093 Uiso 0.32(2) 1 calc R U P B 2 C123 C 0.113(2) 0.332(2) 0.0101(16) 0.091(6) Uani 0.32(2) 1 d D U P B 2 H12J H 0.090842 0.377770 0.025570 0.109 Uiso 0.32(2) 1 calc R U P B 2 H12K H 0.123839 0.308561 0.047336 0.109 Uiso 0.32(2) 1 calc R U P B 2 C124 C 0.047(3) 0.285(2) -0.0460(15) 0.087(5) Uani 0.32(2) 1 d D U P B 2 H12L H 0.061022 0.235979 -0.056644 0.105 Uiso 0.32(2) 1 calc R U P B 2 H12M H -0.017630 0.285445 -0.038721 0.105 Uiso 0.32(2) 1 calc R U P B 2 O19 O 0.0636(15) 0.1349(14) 0.4838(10) 0.113(5) Uani 0.47(2) 1 d D U P C 1 C125 C 0.135(2) 0.088(2) 0.4747(15) 0.108(6) Uani 0.47(2) 1 d D U P C 1 H12N H 0.112338 0.040551 0.479458 0.130 Uiso 0.47(2) 1 calc R U P C 1 H12O H 0.189413 0.107439 0.508282 0.130 Uiso 0.47(2) 1 calc R U P C 1 C126 C 0.159(2) 0.085(2) 0.4085(14) 0.099(6) Uani 0.47(2) 1 d D U P C 1 H12P H 0.155032 0.034801 0.384176 0.118 Uiso 0.47(2) 1 calc R U P C 1 H12Q H 0.221266 0.108659 0.410882 0.118 Uiso 0.47(2) 1 calc R U P C 1 C127 C 0.089(3) 0.122(3) 0.376(2) 0.094(6) Uani 0.47(2) 1 d D U P C 1 H12R H 0.118864 0.166945 0.369767 0.113 Uiso 0.47(2) 1 calc R U P C 1 H12S H 0.061177 0.092101 0.332876 0.113 Uiso 0.47(2) 1 calc R U P C 1 C128 C 0.018(3) 0.136(2) 0.4184(13) 0.108(6) Uani 0.47(2) 1 d D U P C 1 H12T H -0.002419 0.182503 0.417519 0.130 Uiso 0.47(2) 1 calc R U P C 1 H12U H -0.035395 0.098751 0.404045 0.130 Uiso 0.47(2) 1 calc R U P C 1 O20 O 0.0494(13) 0.0873(13) 0.4685(9) 0.115(5) Uani 0.53(2) 1 d D U P C 2 C129 C 0.033(3) 0.119(2) 0.4116(13) 0.110(6) Uani 0.53(2) 1 d D U P C 2 H12V H 0.023287 0.169580 0.426364 0.132 Uiso 0.53(2) 1 calc R U P C 2 H12W H -0.022953 0.094032 0.381612 0.132 Uiso 0.53(2) 1 calc R U P C 2 C130 C 0.113(2) 0.115(3) 0.3774(19) 0.096(5) Uani 0.53(2) 1 d D U P C 2 H13U H 0.132113 0.160337 0.366153 0.115 Uiso 0.53(2) 1 calc R U P C 2 H13V H 0.099731 0.077026 0.336704 0.115 Uiso 0.53(2) 1 calc R U P C 2 C131 C 0.184(2) 0.0979(17) 0.4265(12) 0.092(5) Uani 0.53(2) 1 d D U P C 2 H13W H 0.197655 0.048973 0.411360 0.111 Uiso 0.53(2) 1 calc R U P C 2 H13X H 0.240993 0.130773 0.432172 0.111 Uiso 0.53(2) 1 calc R U P C 2 C132 C 0.1482(16) 0.1051(18) 0.4888(13) 0.102(5) Uani 0.53(2) 1 d D U P C 2 H13Y H 0.172689 0.072141 0.514423 0.122 Uiso 0.53(2) 1 calc R U P C 2 H H 0.163794 0.154098 0.515598 0.122 Uiso 0.53(2) 1 calc R U P C 2 C133 C 0.6878(8) 0.4343(6) -0.0466(6) 0.104(3) Uani 1 1 d . . . . . H13D H 0.711804 0.391716 -0.067604 0.155 Uiso 1 1 calc R U . . . H13E H 0.712215 0.474753 -0.062794 0.155 Uiso 1 1 calc R U . . . H13F H 0.621027 0.427232 -0.057067 0.155 Uiso 1 1 calc R U . . . C134 C 0.7161(7) 0.4485(6) 0.0272(6) 0.098(3) Uani 1 1 d . . . . . H13G H 0.683165 0.412573 0.045667 0.117 Uiso 1 1 calc R U . . . H13H H 0.703320 0.495978 0.048658 0.117 Uiso 1 1 calc R U . . . C135 C 0.8197(8) 0.4441(7) 0.0368(5) 0.095(3) Uani 1 1 d . . . . . H13I H 0.831135 0.397096 0.013002 0.114 Uiso 1 1 calc R U . . . H13J H 0.851257 0.480522 0.018191 0.114 Uiso 1 1 calc R U . . . C136 C 0.8565(9) 0.4549(7) 0.1070(6) 0.108(4) Uani 1 1 d . . . . . H13K H 0.823210 0.418007 0.124104 0.129 Uiso 1 1 calc R U . . . H13L H 0.841102 0.501028 0.129637 0.129 Uiso 1 1 calc R U . . . C137 C 0.9573(9) 0.4541(7) 0.1274(7) 0.125(5) Uani 1 1 d . . . . . H13M H 0.974116 0.407778 0.106562 0.150 Uiso 1 1 calc R U . . . H13N H 0.969958 0.459460 0.175631 0.150 Uiso 1 1 calc R U . . . C138 C 1.0169(8) 0.5138(8) 0.1081(6) 0.119(5) Uani 1 1 d . . . . . H13O H 0.990184 0.519826 0.064952 0.179 Uiso 1 1 calc R U . . . H13P H 1.078712 0.501210 0.106336 0.179 Uiso 1 1 calc R U . . . H13Q H 1.019605 0.558106 0.140858 0.179 Uiso 1 1 calc R U . . . C139 C -0.1589(8) 0.2902(5) 0.2989(5) 0.091(3) Uani 1 1 d . . . . . H13R H -0.202161 0.254332 0.266835 0.136 Uiso 1 1 calc R U . . . H13S H -0.190863 0.329400 0.317524 0.136 Uiso 1 1 calc R U . . . H13T H -0.132415 0.269102 0.334157 0.136 Uiso 1 1 calc R U . . . C140 C -0.0832(6) 0.3178(4) 0.2652(3) 0.0636(18) Uani 1 1 d . . . . . H14D H -0.043942 0.357495 0.296966 0.076 Uiso 1 1 calc R U . . . H14E H -0.111308 0.336971 0.228515 0.076 Uiso 1 1 calc R U . . . C141 C -0.0231(6) 0.2633(3) 0.2382(3) 0.0573(16) Uani 1 1 d . . . . . H14F H 0.005308 0.244213 0.274897 0.069 Uiso 1 1 calc R U . . . H14G H -0.062261 0.223502 0.206499 0.069 Uiso 1 1 calc R U . . . C142 C 0.0517(7) 0.2912(5) 0.2047(4) 0.074(2) Uani 1 1 d . . . . . H14H H 0.095618 0.326587 0.237749 0.089 Uiso 1 1 calc R U . . . H14I H 0.024357 0.315731 0.171731 0.089 Uiso 1 1 calc R U . . . C143 C 0.1031(7) 0.2343(5) 0.1707(4) 0.079(2) Uani 1 1 d . . . . . H14J H 0.058649 0.196385 0.140928 0.094 Uiso 1 1 calc R U . . . H14K H 0.142856 0.255113 0.143636 0.094 Uiso 1 1 calc R U . . . C144 C 0.1602(7) 0.2028(6) 0.2178(6) 0.092(3) Uani 1 1 d . . . . . H14L H 0.191302 0.166363 0.193289 0.137 Uiso 1 1 calc R U . . . H14M H 0.121139 0.181442 0.244297 0.137 Uiso 1 1 calc R U . . . H14N H 0.205620 0.239825 0.246568 0.137 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 U1 0.02226(9) 0.02382(8) 0.01894(8) 0.00882(5) 0.00526(5) 0.00605(5) O1 0.031(2) 0.032(2) 0.044(3) 0.004(2) 0.008(2) 0.0063(19) O2 0.0218(15) 0.0409(17) 0.0319(16) 0.0148(13) 0.0046(12) 0.0100(13) O3 0.0354(16) 0.0227(14) 0.0233(14) 0.0095(11) 0.0089(12) 0.0076(12) O4 0.0214(14) 0.0320(15) 0.0324(15) 0.0109(12) 0.0079(12) 0.0083(12) C1 0.023(2) 0.036(2) 0.032(2) 0.0183(18) 0.0048(16) 0.0095(17) C2 0.030(2) 0.035(2) 0.026(2) 0.0135(17) 0.0070(17) 0.0092(18) C3 0.030(2) 0.048(3) 0.032(2) 0.010(2) 0.0019(18) 0.002(2) C4 0.028(2) 0.054(3) 0.040(3) 0.008(2) 0.004(2) 0.008(2) C5 0.030(2) 0.044(3) 0.036(2) 0.010(2) 0.0117(19) 0.010(2) C6 0.026(2) 0.034(2) 0.031(2) 0.0158(18) 0.0079(17) 0.0094(17) C7 0.030(2) 0.049(3) 0.029(2) 0.011(2) 0.0065(18) 0.009(2) C8 0.038(3) 0.065(4) 0.039(3) 0.014(3) 0.017(2) 0.004(3) C9 0.041(3) 0.065(4) 0.030(2) 0.003(2) 0.006(2) 0.013(3) C10 0.046(3) 0.053(3) 0.035(3) 0.007(2) 0.004(2) 0.022(3) C11 0.031(2) 0.037(2) 0.028(2) 0.0125(18) 0.0102(17) 0.0100(18) C12 0.038(3) 0.032(2) 0.042(3) 0.012(2) 0.012(2) 0.0086(19) C13 0.035(2) 0.035(2) 0.029(2) 0.0112(18) 0.0078(18) 0.0062(19) C14 0.039(3) 0.048(3) 0.037(3) 0.008(2) 0.016(2) 0.013(2) C15 0.029(2) 0.030(2) 0.0218(19) 0.0096(16) 0.0042(15) 0.0047(16) C16 0.039(2) 0.026(2) 0.025(2) 0.0100(16) 0.0055(17) 0.0099(17) C17 0.065(4) 0.027(2) 0.026(2) -0.0006(17) 0.006(2) 0.013(2) C18 0.077(4) 0.021(2) 0.037(3) 0.0067(19) 0.007(3) 0.006(2) C19 0.061(4) 0.031(2) 0.043(3) 0.020(2) 0.007(2) 0.010(2) C20 0.041(3) 0.030(2) 0.025(2) 0.0103(17) 0.0064(18) 0.0083(18) C21 0.039(3) 0.036(2) 0.0182(18) 0.0073(17) 0.0075(17) 0.0079(19) C22 0.048(3) 0.033(2) 0.0221(19) 0.0145(17) 0.0123(19) 0.010(2) C23 0.059(4) 0.044(3) 0.037(3) 0.009(2) 0.026(3) 0.011(3) C24 0.057(3) 0.042(3) 0.024(2) 0.0089(19) -0.001(2) 0.002(2) C25 0.046(3) 0.033(2) 0.028(2) 0.0174(18) 0.0082(19) 0.007(2) C26 0.040(3) 0.051(3) 0.023(2) 0.013(2) 0.0033(19) 0.006(2) C27 0.039(3) 0.054(3) 0.029(2) 0.016(2) 0.0115(19) 0.007(2) C28 0.074(4) 0.047(3) 0.039(3) 0.027(2) 0.007(3) 0.003(3) C29 0.025(2) 0.028(2) 0.029(2) 0.0122(17) 0.0079(16) 0.0072(16) C30 0.028(2) 0.038(2) 0.029(2) 0.0167(18) 0.0070(17) 0.0041(18) C31 0.027(2) 0.049(3) 0.035(2) 0.020(2) 0.0032(18) 0.003(2) C32 0.029(2) 0.052(3) 0.045(3) 0.020(2) 0.014(2) 0.014(2) C33 0.034(2) 0.040(2) 0.032(2) 0.0051(19) 0.0120(19) 0.008(2) C34 0.028(2) 0.038(2) 0.029(2) 0.0135(18) 0.0097(17) 0.0027(18) C35 0.033(2) 0.039(2) 0.030(2) 0.0132(19) 0.0026(18) 0.0036(19) C36 0.048(3) 0.039(3) 0.029(2) 0.0131(19) 0.013(2) 0.011(2) C37 0.040(3) 0.031(2) 0.035(2) 0.0116(19) 0.0047(19) 0.0016(19) C38 0.040(3) 0.062(4) 0.042(3) 0.011(3) -0.007(2) 0.008(3) C39 0.034(2) 0.044(3) 0.027(2) 0.0089(19) 0.0061(18) 0.002(2) C40 0.048(3) 0.069(4) 0.030(3) 0.008(2) 0.013(2) 0.003(3) C41 0.045(3) 0.045(3) 0.038(3) 0.001(2) 0.014(2) -0.007(2) C42 0.041(3) 0.063(4) 0.033(3) 0.021(2) 0.000(2) 0.002(3) U2 0.02582(9) 0.02550(8) 0.02059(8) 0.00979(5) 0.00641(5) 0.00724(6) O5 0.035(3) 0.031(2) 0.046(3) 0.006(2) 0.006(2) 0.0082(19) O6 0.0279(16) 0.0360(16) 0.0314(16) 0.0129(13) 0.0098(12) 0.0083(13) O7 0.0380(17) 0.0219(13) 0.0222(13) 0.0087(11) 0.0086(12) 0.0133(12) O8 0.0286(16) 0.0377(17) 0.0254(15) 0.0096(13) 0.0045(12) 0.0034(13) C43 0.029(2) 0.032(2) 0.033(2) 0.0172(18) 0.0052(17) 0.0061(17) C44 0.039(3) 0.037(2) 0.034(2) 0.0144(19) 0.0073(19) 0.011(2) C45 0.043(3) 0.049(3) 0.035(3) 0.003(2) 0.004(2) 0.002(2) C46 0.036(3) 0.054(3) 0.052(3) 0.004(3) 0.002(2) -0.002(2) C47 0.032(3) 0.050(3) 0.043(3) 0.009(2) 0.011(2) 0.007(2) C48 0.032(2) 0.036(2) 0.032(2) 0.0140(18) 0.0075(18) 0.0098(18) C49 0.044(3) 0.044(3) 0.028(2) 0.010(2) 0.013(2) 0.012(2) C50 0.049(3) 0.054(3) 0.041(3) 0.007(2) 0.008(2) 0.021(3) C51 0.062(4) 0.058(4) 0.029(2) 0.008(2) 0.008(2) 0.015(3) C52 0.065(4) 0.053(3) 0.046(3) 0.019(3) 0.026(3) 0.006(3) C53 0.030(2) 0.035(2) 0.034(2) 0.0140(19) 0.0083(18) 0.0084(18) C54 0.036(3) 0.063(4) 0.042(3) 0.012(3) 0.013(2) 0.014(2) C55 0.045(3) 0.038(3) 0.035(2) 0.012(2) 0.012(2) 0.017(2) C56 0.035(2) 0.044(3) 0.030(2) 0.016(2) 0.0069(18) 0.009(2) C57 0.033(2) 0.031(2) 0.023(2) 0.0083(16) 0.0125(16) 0.0112(17) C58 0.042(3) 0.032(2) 0.031(2) 0.0114(18) 0.0122(19) 0.0116(19) C59 0.072(4) 0.041(3) 0.045(3) 0.022(2) 0.019(3) 0.024(3) C60 0.082(5) 0.038(3) 0.049(3) 0.010(2) 0.025(3) 0.025(3) C61 0.064(4) 0.040(3) 0.031(2) 0.002(2) 0.016(2) 0.013(2) C62 0.040(3) 0.040(2) 0.025(2) 0.0124(18) 0.0093(18) 0.011(2) C63 0.044(3) 0.045(3) 0.031(2) 0.022(2) 0.013(2) 0.016(2) C64 0.046(3) 0.045(3) 0.030(2) 0.019(2) 0.017(2) 0.011(2) C65 0.050(3) 0.050(3) 0.025(2) 0.015(2) 0.008(2) 0.013(2) C66 0.067(4) 0.056(3) 0.039(3) 0.029(3) 0.016(3) 0.024(3) C67 0.045(3) 0.032(2) 0.0198(19) 0.0093(17) 0.0110(18) 0.0089(19) C68 0.049(3) 0.035(2) 0.023(2) 0.0127(17) 0.0127(19) 0.012(2) C69 0.060(4) 0.051(3) 0.031(2) 0.008(2) 0.023(2) 0.014(3) C70 0.051(3) 0.046(3) 0.031(2) 0.004(2) 0.011(2) 0.010(2) C71 0.030(2) 0.035(2) 0.026(2) 0.0158(17) 0.0076(17) 0.0084(17) C72 0.032(2) 0.036(2) 0.028(2) 0.0168(18) 0.0058(17) 0.0051(18) C73 0.030(2) 0.051(3) 0.031(2) 0.015(2) 0.0035(18) 0.005(2) C74 0.032(3) 0.058(3) 0.038(3) 0.013(2) 0.011(2) 0.015(2) C75 0.038(3) 0.048(3) 0.030(2) 0.015(2) 0.0118(19) 0.013(2) C76 0.036(2) 0.036(2) 0.027(2) 0.0161(18) 0.0084(18) 0.0088(19) C77 0.031(2) 0.037(2) 0.028(2) 0.0120(19) 0.0035(17) 0.0042(19) C78 0.040(3) 0.031(2) 0.036(2) 0.0104(19) 0.008(2) 0.0069(19) C79 0.045(3) 0.040(3) 0.031(2) 0.014(2) 0.010(2) 0.013(2) C80 0.042(3) 0.052(3) 0.036(3) 0.003(2) 0.001(2) 0.002(2) C81 0.040(3) 0.045(3) 0.024(2) 0.0084(19) 0.0072(19) 0.005(2) C82 0.052(3) 0.065(4) 0.030(3) 0.008(2) 0.011(2) -0.001(3) C83 0.064(4) 0.052(3) 0.037(3) -0.001(2) 0.021(3) -0.010(3) C84 0.056(4) 0.078(5) 0.037(3) 0.017(3) -0.003(3) 0.023(3) O9 0.062(4) 0.108(6) 0.092(6) 0.032(5) 0.028(4) 0.033(4) O10 0.052(5) 0.072(5) 0.095(5) 0.010(4) 0.021(4) 0.002(4) O11 0.062(4) 0.066(5) 0.065(5) 0.017(4) 0.009(3) 0.006(4) O12 0.039(4) 0.105(6) 0.058(5) 0.013(4) 0.010(3) 0.009(4) O13 0.072(9) 0.115(9) 0.102(10) 0.014(9) 0.014(8) 0.011(8) O14 0.074(9) 0.100(9) 0.092(8) 0.026(8) 0.022(7) 0.024(8) O15 0.089(8) 0.106(9) 0.068(8) 0.012(8) 0.010(7) 0.020(8) O16 0.064(8) 0.115(9) 0.073(9) 0.018(8) 0.015(7) -0.007(8) C85 0.081(6) 0.121(8) 0.084(7) 0.050(6) 0.028(6) 0.037(6) C86 0.073(7) 0.088(7) 0.089(8) 0.043(6) 0.007(6) 0.032(6) C87 0.092(8) 0.111(9) 0.082(7) 0.034(7) 0.031(6) 0.051(7) C88 0.080(7) 0.092(7) 0.084(7) 0.023(6) 0.021(6) 0.037(6) C89 0.085(7) 0.082(6) 0.088(6) 0.060(5) 0.039(5) 0.030(5) C90 0.089(8) 0.114(9) 0.096(8) 0.054(7) 0.053(7) 0.021(7) C91 0.110(9) 0.092(8) 0.101(7) 0.036(7) 0.027(7) 0.026(7) C92 0.070(7) 0.076(7) 0.067(6) 0.039(5) 0.017(5) 0.029(5) C93 0.082(7) 0.076(7) 0.056(6) 0.014(6) 0.010(5) -0.011(6) C94 0.094(8) 0.121(9) 0.089(9) 0.000(9) -0.004(8) -0.013(8) C95 0.120(9) 0.116(9) 0.059(6) 0.012(6) 0.008(7) 0.019(7) C96 0.099(8) 0.081(7) 0.075(7) 0.019(6) 0.017(7) 0.030(6) C97 0.050(6) 0.093(7) 0.051(6) 0.002(5) 0.002(5) 0.001(5) C98 0.064(6) 0.080(7) 0.068(6) 0.023(6) 0.012(5) -0.024(6) C99 0.047(6) 0.094(10) 0.081(7) 0.032(6) 0.018(6) -0.007(7) C100 0.058(7) 0.097(9) 0.070(6) 0.035(6) 0.017(5) 0.002(6) C101 0.074(9) 0.095(10) 0.097(10) 0.027(9) 0.010(9) 0.031(9) C102 0.081(8) 0.105(9) 0.097(9) 0.038(8) 0.017(8) 0.035(8) C103 0.078(11) 0.104(11) 0.097(11) 0.050(10) 0.002(10) 0.016(10) C104 0.065(9) 0.085(10) 0.072(9) 0.042(8) 0.008(8) 0.015(9) C105 0.096(9) 0.102(10) 0.063(10) 0.006(9) 0.011(9) 0.011(9) C106 0.092(10) 0.109(10) 0.059(10) 0.002(10) 0.010(9) -0.001(10) C107 0.088(10) 0.103(10) 0.062(9) 0.014(9) 0.008(9) 0.012(9) C108 0.082(9) 0.100(10) 0.068(10) 0.014(9) 0.022(9) 0.005(9) C109 0.080(9) 0.074(9) 0.079(9) 0.048(7) 0.012(8) 0.012(8) C110 0.097(11) 0.110(10) 0.086(9) 0.050(9) 0.031(9) 0.011(10) C111 0.081(10) 0.107(11) 0.092(10) 0.028(9) 0.031(9) 0.022(9) C112 0.075(10) 0.096(11) 0.091(10) 0.015(10) 0.005(9) 0.031(9) C113 0.082(10) 0.095(10) 0.041(8) 0.013(8) 0.031(8) -0.004(9) C114 0.059(9) 0.104(11) 0.071(9) 0.018(9) 0.008(8) -0.020(9) C115 0.042(8) 0.082(11) 0.062(8) 0.038(8) 0.020(7) 0.007(9) C116 0.041(8) 0.095(11) 0.061(8) 0.013(9) 0.021(7) -0.009(9) Li1 0.058(6) 0.101(7) 0.087(6) 0.007(6) 0.017(5) 0.008(6) O17 0.109(7) 0.100(9) 0.069(6) 0.014(6) 0.024(5) -0.009(6) C117 0.080(7) 0.100(9) 0.068(8) 0.003(7) 0.037(6) 0.015(6) C118 0.092(8) 0.091(7) 0.073(8) 0.025(7) 0.013(7) 0.009(7) C119 0.090(8) 0.078(7) 0.083(6) 0.039(6) 0.031(6) 0.025(6) C120 0.092(8) 0.098(9) 0.086(7) 0.041(7) 0.025(6) 0.000(7) O18 0.089(9) 0.097(11) 0.067(8) 0.019(9) 0.026(7) 0.013(8) C121 0.099(10) 0.106(11) 0.067(10) 0.008(10) 0.025(9) 0.017(10) C122 0.089(10) 0.086(9) 0.068(10) 0.024(10) 0.031(9) 0.016(9) C123 0.102(10) 0.099(11) 0.076(9) 0.027(10) 0.025(9) 0.008(10) C124 0.100(10) 0.089(11) 0.086(9) 0.047(9) 0.029(9) -0.005(9) O19 0.116(9) 0.120(10) 0.095(8) 0.004(8) 0.027(8) 0.007(9) C125 0.120(11) 0.118(11) 0.084(10) 0.019(9) 0.015(9) 0.013(10) C126 0.115(12) 0.104(10) 0.078(11) 0.017(9) 0.029(9) 0.012(10) C127 0.113(13) 0.092(10) 0.077(8) 0.017(8) 0.018(10) 0.003(10) C128 0.118(11) 0.107(11) 0.095(9) 0.016(9) 0.019(9) 0.009(10) O20 0.124(9) 0.124(10) 0.094(8) 0.013(8) 0.040(7) 0.005(9) C129 0.113(11) 0.107(11) 0.102(9) 0.014(9) 0.008(9) 0.018(9) C130 0.109(12) 0.096(10) 0.081(8) 0.016(8) 0.021(9) 0.005(10) C131 0.105(11) 0.093(10) 0.082(10) 0.020(8) 0.024(9) 0.015(9) C132 0.123(10) 0.101(11) 0.082(10) 0.016(8) 0.021(9) 0.015(9) C133 0.093(8) 0.073(6) 0.144(10) 0.024(6) 0.017(7) 0.011(5) C134 0.078(6) 0.084(7) 0.146(10) 0.046(7) 0.025(7) 0.024(5) C135 0.094(7) 0.110(8) 0.096(7) 0.037(6) 0.040(6) 0.029(6) C136 0.123(10) 0.129(10) 0.096(8) 0.057(7) 0.050(7) 0.026(8) C137 0.118(10) 0.121(10) 0.121(9) 0.050(8) -0.054(8) -0.001(8) C138 0.084(8) 0.177(14) 0.102(8) 0.061(9) -0.012(6) 0.010(8) C139 0.125(9) 0.066(5) 0.094(7) 0.029(5) 0.042(6) 0.017(5) C140 0.089(6) 0.050(4) 0.051(4) 0.013(3) 0.004(3) 0.011(4) C141 0.084(5) 0.044(3) 0.041(3) 0.007(2) -0.001(3) 0.011(3) C142 0.088(6) 0.066(5) 0.073(5) 0.023(4) 0.016(4) 0.013(4) C143 0.088(6) 0.089(6) 0.066(5) 0.021(4) 0.022(4) 0.025(5) C144 0.063(5) 0.111(9) 0.107(8) 0.033(6) 0.013(5) 0.022(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 2 -2 0.0896 0 0 -1 0.1529 -1 -2 -2 0.1632 -1 -2 0 0.1586 -1 -2 2 0.1297 0 0 1 0.2236 1 2 1 0.1530 1 2 0 0.1371 1 2 -1 0.1113 1 -2 2 0.1448 -1 2 -2 0.1003 0 2 1 0.1975 0 -2 -1 0.1626 -5 7 -10 0.0929 -3 -5 -10 0.1558 -4 11 -7 0.1048 3 5 9 0.1843 8 -6 5 0.1108 -2 2 -1 0.1166 -2 1 -2 0.0988 -3 10 6 0.2182 -6 4 10 0.2393 -9 -2 -1 0.0996 1 -1 -2 0.1774 1 1 -1 0.0973 -1 -1 1 0.1300 5 -10 7 0.1225 5 -5 10 0.1606 9 -3 1 0.0872 7 -7 -7 0.1615 8 1 6 0.1187 9 2 -5 0.0831 2 1 0 0.1042 1 1 1 0.1345 4 7 -11 0.0925 -1 8 -12 0.0884 0 1 -1 0.0903 0 -1 1 0.1419 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 U1 O2 101.03(8) . . ? O1 U1 O3 135.66(7) . . ? O1 U1 O4 98.57(8) . . ? O3 U1 O2 98.32(12) . . ? O3 U1 O4 93.16(12) . . ? O4 U1 O2 137.63(12) . . ? U1 O1 U1 180.0 . 2_666 ? C1 O2 U1 169.2(3) . . ? C15 O3 U1 166.7(3) . . ? C29 O4 U1 169.4(3) . . ? O2 C1 C2 119.8(4) . . ? O2 C1 C6 121.2(4) . . ? C6 C1 C2 119.0(4) . . ? C1 C2 C7 122.9(4) . . ? C3 C2 C1 118.8(4) . . ? C3 C2 C7 118.1(4) . . ? C2 C3 H3 119.1 . . ? C4 C3 C2 121.8(5) . . ? C4 C3 H3 119.1 . . ? C3 C4 H4 120.7 . . ? C5 C4 C3 118.6(5) . . ? C5 C4 H4 120.7 . . ? C4 C5 H5 118.6 . . ? C4 C5 C6 122.9(5) . . ? C6 C5 H5 118.6 . . ? C1 C6 C11 122.4(4) . . ? C5 C6 C1 118.7(4) . . ? C5 C6 C11 118.9(4) . . ? C2 C7 C9 112.7(4) . . ? C2 C7 C10 108.0(4) . . ? C8 C7 C2 112.0(5) . . ? C8 C7 C9 106.8(4) . . ? C8 C7 C10 111.7(5) . . ? C10 C7 C9 105.5(5) . . ? 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 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C6 109.7(4) . . ? C12 C11 C13 113.4(4) . . ? C12 C11 C14 106.5(4) . . ? C13 C11 C6 109.4(4) . . ? C13 C11 C14 105.7(4) . . ? C14 C11 C6 112.0(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O3 C15 C16 120.4(4) . . ? O3 C15 C20 119.7(4) . . ? C16 C15 C20 119.9(4) . . ? C15 C16 C21 127.9(4) . . ? C17 C16 C15 118.2(4) . . ? C17 C16 C21 113.8(4) . . ? C16 C17 H17 118.8 . . ? C18 C17 C16 122.4(5) . . ? C18 C17 H17 118.8 . . ? C17 C18 H18 120.7 . . ? C17 C18 C19 118.7(5) . . ? C19 C18 H18 120.7 . . ? C18 C19 H19 119.3 . . ? C20 C19 C18 121.5(5) . . ? C20 C19 H19 119.3 . . ? C15 C20 C25 120.8(4) . . ? C19 C20 C15 119.3(4) . . ? C19 C20 C25 119.9(4) . . ? C16 C21 C22 115.4(4) . . ? C16 C21 C23 110.6(4) . . ? C16 C21 C24 108.6(4) . . ? C23 C21 C22 106.3(4) . . ? C23 C21 C24 109.4(4) . . ? C24 C21 C22 106.3(4) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C25 C26 111.0(4) . . ? C27 C25 C20 111.0(4) . . ? C27 C25 C26 111.2(4) . . ? C27 C25 C28 106.5(5) . . ? C28 C25 C20 111.6(4) . . ? C28 C25 C26 105.4(4) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O4 C29 C30 120.0(4) . . ? O4 C29 C34 120.4(4) . . ? C34 C29 C30 119.6(4) . . ? C29 C30 C35 122.8(4) . . ? C31 C30 C29 117.9(4) . . ? C31 C30 C35 119.3(4) . . ? C30 C31 H31 118.6 . . ? C32 C31 C30 122.8(5) . . ? C32 C31 H31 118.6 . . ? C31 C32 H32 120.7 . . ? C31 C32 C33 118.6(5) . . ? C33 C32 H32 120.7 . . ? C32 C33 H33 119.0 . . ? C32 C33 C34 122.0(5) . . ? C34 C33 H33 119.0 . . ? C29 C34 C39 121.5(4) . . ? C33 C34 C29 118.6(4) . . ? C33 C34 C39 119.9(4) . . ? C30 C35 C36 109.9(4) . . ? C30 C35 C37 110.2(4) . . ? C30 C35 C38 113.0(4) . . ? C37 C35 C36 110.9(4) . . ? C38 C35 C36 106.1(4) . . ? C38 C35 C37 106.8(4) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 C40 112.3(4) . . ? C34 C39 C42 110.7(4) . . ? C41 C39 C34 109.3(4) . . ? C41 C39 C40 106.6(5) . . ? C41 C39 C42 111.8(5) . . ? C42 C39 C40 106.0(4) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O5 U2 O6 98.99(8) . . ? O5 U2 O7 134.18(7) . . ? O5 U2 O8 101.62(8) . . ? O6 U2 O8 137.77(11) . . ? O7 U2 O6 94.33(12) . . ? O7 U2 O8 97.04(12) . . ? U2 O5 U2 180.0 2_655 . ? C43 O6 U2 172.4(3) . . ? C57 O7 U2 169.5(3) . . ? C71 O8 U2 169.3(3) . . ? O6 C43 C44 119.3(4) . . ? O6 C43 C48 120.9(4) . . ? C48 C43 C44 119.7(5) . . ? C43 C44 C49 122.0(5) . . ? C45 C44 C43 117.7(5) . . ? C45 C44 C49 120.2(5) . . ? C44 C45 H45 118.3 . . ? C46 C45 C44 123.3(5) . . ? C46 C45 H45 118.3 . . ? C45 C46 H46 120.6 . . ? C45 C46 C47 118.9(5) . . ? C47 C46 H46 120.6 . . ? C46 C47 H47 119.3 . . ? C48 C47 C46 121.4(5) . . ? C48 C47 H47 119.3 . . ? C43 C48 C53 122.7(4) . . ? C47 C48 C43 118.8(5) . . ? C47 C48 C53 118.4(4) . . ? C44 C49 C50 108.5(4) . . ? C44 C49 C52 110.9(5) . . ? C50 C49 C52 112.0(5) . . ? C51 C49 C44 113.1(5) . . ? C51 C49 C50 105.9(5) . . ? C51 C49 C52 106.5(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C48 112.9(4) . . ? C55 C53 C48 108.2(4) . . ? C55 C53 C54 107.0(4) . . ? C56 C53 C48 110.8(4) . . ? C56 C53 C54 105.8(4) . . ? C56 C53 C55 112.2(4) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O7 C57 C58 118.8(4) . . ? O7 C57 C62 120.9(4) . . ? C62 C57 C58 120.2(4) . . ? C57 C58 C63 121.5(4) . . ? C59 C58 C57 119.1(4) . . ? C59 C58 C63 119.4(4) . . ? C58 C59 H59 119.5 . . ? C60 C59 C58 121.0(5) . . ? C60 C59 H59 119.5 . . ? C59 C60 H60 120.2 . . ? C59 C60 C61 119.7(5) . . ? C61 C60 H60 120.2 . . ? C60 C61 H61 118.9 . . ? C60 C61 C62 122.1(5) . . ? C62 C61 H61 118.9 . . ? C57 C62 C67 127.1(4) . . ? C61 C62 C57 117.9(4) . . ? C61 C62 C67 115.0(4) . . ? C64 C63 C58 110.5(4) . . ? C64 C63 C66 106.7(4) . . ? C65 C63 C58 111.4(4) . . ? C65 C63 C64 110.1(5) . . ? C65 C63 C66 106.5(5) . . ? C66 C63 C58 111.3(4) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C62 C67 C68 116.2(4) . . ? C62 C67 C69 109.5(4) . . ? C62 C67 C70 109.8(4) . . ? C68 C67 C69 106.2(4) . . ? C70 C67 C68 105.5(4) . . ? C70 C67 C69 109.2(4) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C70 H70A 109.5 . . ? C67 C70 H70B 109.5 . . ? C67 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? O8 C71 C72 121.4(4) . . ? O8 C71 C76 119.9(4) . . ? C72 C71 C76 118.7(4) . . ? C71 C72 C77 122.5(4) . . ? C73 C72 C71 118.8(4) . . ? C73 C72 C77 118.6(4) . . ? C72 C73 H73 118.9 . . ? C74 C73 C72 122.2(5) . . ? C74 C73 H73 118.9 . . ? C73 C74 H74 120.7 . . ? C75 C74 C73 118.5(5) . . ? C75 C74 H74 120.7 . . ? C74 C75 H75 118.4 . . ? C74 C75 C76 123.2(5) . . ? C76 C75 H75 118.4 . . ? C71 C76 C81 122.4(4) . . ? C75 C76 C71 118.3(5) . . ? C75 C76 C81 119.3(4) . . ? C72 C77 C79 110.2(4) . . ? C72 C77 C80 112.1(4) . . ? C78 C77 C72 110.1(4) . . ? C78 C77 C79 112.0(4) . . ? C78 C77 C80 106.1(4) . . ? C79 C77 C80 106.2(4) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C76 C81 C83 109.6(4) . . ? C76 C81 C84 110.5(5) . . ? C82 C81 C76 112.2(5) . . ? C82 C81 C83 106.3(5) . . ? C82 C81 C84 106.2(5) . . ? C84 C81 C83 112.0(6) . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C81 C84 H84A 109.5 . . ? C81 C84 H84B 109.5 . . ? C81 C84 H84C 109.5 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C85 O9 Li1 127.7(10) . . ? C88 O9 C85 106.6(9) . . ? C88 O9 Li1 119.1(8) . . ? C89 O10 Li1 122.2(8) . . ? C92 O10 C89 106.3(8) . . ? C92 O10 Li1 123.7(9) . . ? C93 O11 C96 112.9(10) . . ? C93 O11 Li1 115.3(8) . . ? C96 O11 Li1 130.2(9) . . ? C97 O12 Li1 112.1(9) . . ? C100 O12 C97 102.8(12) . . ? C100 O12 Li1 135.3(12) . . ? C101 O13 Li1 123.7(18) . . ? C104 O13 C101 105.9(19) . . ? C104 O13 Li1 121.1(16) . . ? C109 O14 Li1 127.5(18) . . ? C112 O14 C109 106(2) . . ? C112 O14 Li1 118.0(18) . . ? C105 O15 Li1 146(2) . . ? C108 O15 C105 96(2) . . ? C108 O15 Li1 103.6(16) . . ? C113 O16 C116 117(2) . . ? C113 O16 Li1 124(2) . . ? C116 O16 Li1 116(2) . . ? O9 C85 H85A 110.9 . . ? O9 C85 H85B 110.9 . . ? H85A C85 H85B 109.0 . . ? C86 C85 O9 104.0(10) . . ? C86 C85 H85A 110.9 . . ? C86 C85 H85B 110.9 . . ? C85 C86 H86A 110.7 . . ? C85 C86 H86B 110.7 . . ? H86A C86 H86B 108.8 . . ? C87 C86 C85 105.2(12) . . ? C87 C86 H86A 110.7 . . ? C87 C86 H86B 110.7 . . ? C86 C87 H87A 110.2 . . ? C86 C87 H87B 110.2 . . ? H87A C87 H87B 108.5 . . ? C88 C87 C86 107.6(11) . . ? C88 C87 H87A 110.2 . . ? C88 C87 H87B 110.2 . . ? O9 C88 C87 108.3(10) . . ? O9 C88 H88A 110.0 . . ? O9 C88 H88B 110.0 . . ? C87 C88 H88A 110.0 . . ? C87 C88 H88B 110.0 . . ? H88A C88 H88B 108.4 . . ? O10 C89 H89A 111.3 . . ? O10 C89 H89B 111.3 . . ? H89A C89 H89B 109.2 . . ? C90 C89 O10 102.5(9) . . ? C90 C89 H89A 111.3 . . ? C90 C89 H89B 111.3 . . ? C89 C90 H90A 110.8 . . ? C89 C90 H90B 110.8 . . ? C89 C90 C91 104.7(11) . . ? H90A C90 H90B 108.9 . . ? C91 C90 H90A 110.8 . . ? C91 C90 H90B 110.8 . . ? C90 C91 H91A 111.1 . . ? C90 C91 H91B 111.1 . . ? H91A C91 H91B 109.0 . . ? C92 C91 C90 103.4(12) . . ? C92 C91 H91A 111.1 . . ? C92 C91 H91B 111.1 . . ? O10 C92 H92A 110.7 . . ? O10 C92 H92B 110.7 . . ? C91 C92 O10 105.2(10) . . ? C91 C92 H92A 110.7 . . ? C91 C92 H92B 110.7 . . ? H92A C92 H92B 108.8 . . ? O11 C93 H93A 110.7 . . ? O11 C93 H93B 110.7 . . ? H93A C93 H93B 108.8 . . ? C94 C93 O11 105.4(11) . . ? C94 C93 H93A 110.7 . . ? C94 C93 H93B 110.7 . . ? C93 C94 H94A 110.6 . . ? C93 C94 H94B 110.6 . . ? C93 C94 C95 105.5(13) . . ? H94A C94 H94B 108.8 . . ? C95 C94 H94A 110.6 . . ? C95 C94 H94B 110.6 . . ? C94 C95 H95A 109.0 . . ? C94 C95 H95B 109.0 . . ? H95A C95 H95B 107.8 . . ? C96 C95 C94 112.7(13) . . ? C96 C95 H95A 109.0 . . ? C96 C95 H95B 109.0 . . ? O11 C96 H96A 111.4 . . ? O11 C96 H96B 111.4 . . ? C95 C96 O11 101.7(12) . . ? C95 C96 H96A 111.4 . . ? C95 C96 H96B 111.4 . . ? H96A C96 H96B 109.3 . . ? O12 C97 H97A 110.0 . . ? O12 C97 H97B 110.0 . . ? H97A C97 H97B 108.4 . . ? C98 C97 O12 108.4(10) . . ? C98 C97 H97A 110.0 . . ? C98 C97 H97B 110.0 . . ? C97 C98 H98A 110.4 . . ? C97 C98 H98B 110.4 . . ? C97 C98 C99 106.7(13) . . ? H98A C98 H98B 108.6 . . ? C99 C98 H98A 110.4 . . ? C99 C98 H98B 110.4 . . ? C98 C99 H99A 111.4 . . ? C98 C99 H99B 111.4 . . ? H99A C99 H99B 109.3 . . ? C100 C99 C98 101.9(16) . . ? C100 C99 H99A 111.4 . . ? C100 C99 H99B 111.4 . . ? O12 C100 H10D 110.2 . . ? O12 C100 H10E 110.2 . . ? C99 C100 O12 107.6(15) . . ? C99 C100 H10D 110.2 . . ? C99 C100 H10E 110.2 . . ? H10D C100 H10E 108.5 . . ? O13 C101 H10F 111.4 . . ? O13 C101 H10G 111.4 . . ? H10F C101 H10G 109.2 . . ? C102 C101 O13 102(2) . . ? C102 C101 H10F 111.4 . . ? C102 C101 H10G 111.4 . . ? C101 C102 H10H 111.5 . . ? C101 C102 H10I 111.5 . . ? C101 C102 C103 101(3) . . ? H10H C102 H10I 109.4 . . ? C103 C102 H10H 111.5 . . ? C103 C102 H10I 111.5 . . ? C102 C103 H10J 110.7 . . ? C102 C103 H10K 110.7 . . ? H10J C103 H10K 108.8 . . ? C104 C103 C102 105(2) . . ? C104 C103 H10J 110.7 . . ? C104 C103 H10K 110.7 . . ? O13 C104 H10L 110.7 . . ? O13 C104 H10M 110.7 . . ? C103 C104 O13 105(2) . . ? C103 C104 H10L 110.7 . . ? C103 C104 H10M 110.7 . . ? H10L C104 H10M 108.8 . . ? O15 C105 H10N 109.6 . . ? O15 C105 H10O 109.6 . . ? H10N C105 H10O 108.1 . . ? C106 C105 O15 110(2) . . ? C106 C105 H10N 109.6 . . ? C106 C105 H10O 109.6 . . ? C105 C106 H10P 110.0 . . ? C105 C106 H10Q 110.0 . . ? C105 C106 C107 108(3) . . ? H10P C106 H10Q 108.4 . . ? C107 C106 H10P 110.0 . . ? C107 C106 H10Q 110.0 . . ? C106 C107 H10R 112.5 . . ? C106 C107 H10S 112.5 . . ? H10R C107 H10S 110.0 . . ? C108 C107 C106 96(3) . . ? C108 C107 H10R 112.5 . . ? C108 C107 H10S 112.5 . . ? O15 C108 C107 115(2) . . ? O15 C108 H10T 108.6 . . ? O15 C108 H10U 108.6 . . ? C107 C108 H10T 108.6 . . ? C107 C108 H10U 108.6 . . ? H10T C108 H10U 107.6 . . ? O14 C109 H10V 112.6 . . ? O14 C109 H10W 112.6 . . ? H10V C109 H10W 110.1 . . ? C110 C109 O14 96(2) . . ? C110 C109 H10V 112.6 . . ? C110 C109 H10W 112.6 . . ? C109 C110 H11A 111.1 . . ? C109 C110 H11B 111.1 . . ? C109 C110 C111 103(2) . . ? H11A C110 H11B 109.1 . . ? C111 C110 H11A 111.1 . . ? C111 C110 H11B 111.1 . . ? C110 C111 H11C 111.0 . . ? C110 C111 H11D 111.0 . . ? H11C C111 H11D 109.0 . . ? C112 C111 C110 104(2) . . ? C112 C111 H11C 111.0 . . ? C112 C111 H11D 111.0 . . ? O14 C112 H11E 111.1 . . ? O14 C112 H11F 111.1 . . ? C111 C112 O14 103(2) . . ? C111 C112 H11E 111.1 . . ? C111 C112 H11F 111.1 . . ? H11E C112 H11F 109.0 . . ? O16 C113 H11G 112.1 . . ? O16 C113 H11H 112.1 . . ? H11G C113 H11H 109.8 . . ? C114 C113 O16 98(2) . . ? C114 C113 H11G 112.1 . . ? C114 C113 H11H 112.1 . . ? C113 C114 H11I 109.5 . . ? C113 C114 H11J 109.5 . . ? C113 C114 C115 111(3) . . ? H11I C114 H11J 108.1 . . ? C115 C114 H11I 109.5 . . ? C115 C114 H11J 109.5 . . ? C114 C115 H11K 109.4 . . ? C114 C115 H11L 109.4 . . ? H11K C115 H11L 108.0 . . ? C116 C115 C114 111(3) . . ? C116 C115 H11K 109.4 . . ? C116 C115 H11L 109.4 . . ? O16 C116 H11M 112.4 . . ? O16 C116 H11N 112.4 . . ? C115 C116 O16 97(3) . . ? C115 C116 H11M 112.4 . . ? C115 C116 H11N 112.4 . . ? H11M C116 H11N 109.9 . . ? O9 Li1 O10 117.0(7) . . ? O9 Li1 O11 108.7(6) . . ? O9 Li1 O12 107.3(7) . . ? O10 Li1 O12 104.6(7) . . ? O11 Li1 O10 105.9(6) . . ? O11 Li1 O12 113.5(7) . . ? O13 Li1 O15 101.1(11) . . ? O14 Li1 O13 92.5(12) . . ? O14 Li1 O15 115.1(11) . . ? O16 Li1 O13 101.1(13) . . ? O16 Li1 O14 92.0(14) . . ? O16 Li1 O15 143.9(12) . . ? C117 O17 C120 104.1(12) . . ? O17 C117 H11O 110.1 . . ? O17 C117 H11P 110.1 . . ? O17 C117 C118 108.0(12) . . ? H11O C117 H11P 108.4 . . ? C118 C117 H11O 110.1 . . ? C118 C117 H11P 110.1 . . ? C117 C118 H11Q 110.8 . . ? C117 C118 H11R 110.8 . . ? C117 C118 C119 105.0(13) . . ? H11Q C118 H11R 108.8 . . ? C119 C118 H11Q 110.8 . . ? C119 C118 H11R 110.8 . . ? C118 C119 H11S 111.5 . . ? C118 C119 H11T 111.5 . . ? C118 C119 C120 101.3(13) . . ? H11S C119 H11T 109.3 . . ? C120 C119 H11S 111.5 . . ? C120 C119 H11T 111.5 . . ? O17 C120 C119 101.8(15) . . ? O17 C120 H12D 111.4 . . ? O17 C120 H12E 111.4 . . ? C119 C120 H12D 111.4 . . ? C119 C120 H12E 111.4 . . ? H12D C120 H12E 109.3 . . ? C121 O18 C124 101.7(18) . . ? O18 C121 H12F 111.8 . . ? O18 C121 H12G 111.8 . . ? O18 C121 C122 100(3) . . ? H12F C121 H12G 109.6 . . ? C122 C121 H12F 111.8 . . ? C122 C121 H12G 111.8 . . ? C121 C122 H12H 110.4 . . ? C121 C122 H12I 110.4 . . ? H12H C122 H12I 108.6 . . ? C123 C122 C121 106(3) . . ? C123 C122 H12H 110.4 . . ? C123 C122 H12I 110.4 . . ? C122 C123 H12J 111.4 . . ? C122 C123 H12K 111.4 . . ? C122 C123 C124 102(3) . . ? H12J C123 H12K 109.2 . . ? C124 C123 H12J 111.4 . . ? C124 C123 H12K 111.4 . . ? O18 C124 C123 95(3) . . ? O18 C124 H12L 112.7 . . ? O18 C124 H12M 112.7 . . ? C123 C124 H12L 112.7 . . ? C123 C124 H12M 112.7 . . ? H12L C124 H12M 110.2 . . ? C128 O19 C125 107(2) . . ? O19 C125 H12N 110.0 . . ? O19 C125 H12O 110.0 . . ? O19 C125 C126 109(3) . . ? H12N C125 H12O 108.4 . . ? C126 C125 H12N 110.0 . . ? C126 C125 H12O 110.0 . . ? C125 C126 H12P 111.0 . . ? C125 C126 H12Q 111.0 . . ? C125 C126 C127 104(3) . . ? H12P C126 H12Q 109.0 . . ? C127 C126 H12P 111.0 . . ? C127 C126 H12Q 111.0 . . ? C126 C127 H12R 109.8 . . ? C126 C127 H12S 109.8 . . ? H12R C127 H12S 108.2 . . ? C128 C127 C126 109(3) . . ? C128 C127 H12R 109.8 . . ? C128 C127 H12S 109.8 . . ? O19 C128 C127 104(3) . . ? O19 C128 H12T 111.0 . . ? O19 C128 H12U 111.0 . . ? C127 C128 H12T 111.0 . . ? C127 C128 H12U 111.0 . . ? H12T C128 H12U 109.0 . . ? C132 O20 C129 103(3) . . ? O20 C129 H12V 110.1 . . ? O20 C129 H12W 110.1 . . ? O20 C129 C130 108(2) . . ? H12V C129 H12W 108.4 . . ? C130 C129 H12V 110.1 . . ? C130 C129 H12W 110.1 . . ? C129 C130 H13U 111.1 . . ? C129 C130 H13V 111.1 . . ? C129 C130 C131 103(3) . . ? H13U C130 H13V 109.1 . . ? C131 C130 H13U 111.1 . . ? C131 C130 H13V 111.1 . . ? C130 C131 H13W 110.2 . . ? C130 C131 H13X 110.2 . . ? H13W C131 H13X 108.5 . . ? C132 C131 C130 108(3) . . ? C132 C131 H13W 110.2 . . ? C132 C131 H13X 110.2 . . ? O20 C132 C131 104(2) . . ? O20 C132 H13Y 111.0 . . ? O20 C132 H 111.0 . . ? C131 C132 H13Y 111.0 . . ? C131 C132 H 111.0 . . ? H13Y C132 H 109.0 . . ? H13D C133 H13E 109.5 . . ? H13D C133 H13F 109.5 . . ? H13E C133 H13F 109.5 . . ? C134 C133 H13D 109.5 . . ? C134 C133 H13E 109.5 . . ? C134 C133 H13F 109.5 . . ? C133 C134 H13G 110.8 . . ? C133 C134 H13H 110.8 . . ? C133 C134 C135 104.7(10) . . ? H13G C134 H13H 108.9 . . ? C135 C134 H13G 110.8 . . ? C135 C134 H13H 110.8 . . ? C134 C135 H13I 109.5 . . ? C134 C135 H13J 109.5 . . ? H13I C135 H13J 108.1 . . ? C136 C135 C134 110.8(10) . . ? C136 C135 H13I 109.5 . . ? C136 C135 H13J 109.5 . . ? C135 C136 H13K 107.5 . . ? C135 C136 H13L 107.5 . . ? C135 C136 C137 119.5(11) . . ? H13K C136 H13L 107.0 . . ? C137 C136 H13K 107.5 . . ? C137 C136 H13L 107.5 . . ? C136 C137 H13M 109.1 . . ? C136 C137 H13N 109.1 . . ? C136 C137 C138 112.4(10) . . ? H13M C137 H13N 107.9 . . ? C138 C137 H13M 109.1 . . ? C138 C137 H13N 109.1 . . ? C137 C138 H13O 109.5 . . ? C137 C138 H13P 109.5 . . ? C137 C138 H13Q 109.5 . . ? H13O C138 H13P 109.5 . . ? H13O C138 H13Q 109.5 . . ? H13P C138 H13Q 109.5 . . ? H13R C139 H13S 109.5 . . ? H13R C139 H13T 109.5 . . ? H13S C139 H13T 109.5 . . ? C140 C139 H13R 109.5 . . ? C140 C139 H13S 109.5 . . ? C140 C139 H13T 109.5 . . ? C139 C140 H14D 108.5 . . ? C139 C140 H14E 108.5 . . ? C139 C140 C141 115.2(7) . . ? H14D C140 H14E 107.5 . . ? C141 C140 H14D 108.5 . . ? C141 C140 H14E 108.5 . . ? C140 C141 H14F 108.6 . . ? C140 C141 H14G 108.6 . . ? H14F C141 H14G 107.6 . . ? C142 C141 C140 114.7(6) . . ? C142 C141 H14F 108.6 . . ? C142 C141 H14G 108.6 . . ? C141 C142 H14H 108.8 . . ? C141 C142 H14I 108.8 . . ? C141 C142 C143 113.9(7) . . ? H14H C142 H14I 107.7 . . ? C143 C142 H14H 108.8 . . ? C143 C142 H14I 108.8 . . ? C142 C143 H14J 109.0 . . ? C142 C143 H14K 109.0 . . ? H14J C143 H14K 107.8 . . ? C144 C143 C142 113.0(8) . . ? C144 C143 H14J 109.0 . . ? C144 C143 H14K 109.0 . . ? C143 C144 H14L 109.5 . . ? C143 C144 H14M 109.5 . . ? C143 C144 H14N 109.5 . . ? H14L C144 H14M 109.5 . . ? H14L C144 H14N 109.5 . . ? H14M C144 H14N 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 O1 2.15427(12) . ? U1 O2 2.246(3) . ? U1 O3 2.208(3) . ? U1 O4 2.220(3) . ? O2 C1 1.344(6) . ? O3 C15 1.336(5) . ? O4 C29 1.355(5) . ? C1 C2 1.430(7) . ? C1 C6 1.420(6) . ? C2 C3 1.393(7) . ? C2 C7 1.533(6) . ? C3 H3 0.9500 . ? C3 C4 1.387(7) . ? C4 H4 0.9500 . ? C4 C5 1.375(8) . ? C5 H5 0.9500 . ? C5 C6 1.387(7) . ? C6 C11 1.550(7) . ? C7 C8 1.521(8) . ? C7 C9 1.555(7) . ? C7 C10 1.545(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 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.529(7) . ? C11 C13 1.535(6) . ? C11 C14 1.540(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.411(6) . ? C15 C20 1.425(6) . ? C16 C17 1.409(6) . ? C16 C21 1.536(6) . ? C17 H17 0.9500 . ? C17 C18 1.374(7) . ? C18 H18 0.9500 . ? C18 C19 1.408(8) . ? C19 H19 0.9500 . ? C19 C20 1.381(7) . ? C20 C25 1.543(6) . ? C21 C22 1.549(6) . ? C21 C23 1.548(7) . ? C21 C24 1.548(7) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? 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 C26 1.544(7) . ? C25 C27 1.528(7) . ? C25 C28 1.541(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.427(6) . ? C29 C34 1.420(6) . ? C30 C31 1.388(7) . ? C30 C35 1.531(7) . ? C31 H31 0.9500 . ? C31 C32 1.377(8) . ? C32 H32 0.9500 . ? C32 C33 1.388(8) . ? C33 H33 0.9500 . ? C33 C34 1.388(7) . ? C34 C39 1.533(7) . ? C35 C36 1.545(7) . ? C35 C37 1.537(7) . ? C35 C38 1.536(7) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.542(7) . ? C39 C41 1.522(7) . ? C39 C42 1.540(8) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? U2 O5 2.15074(12) . ? U2 O6 2.227(3) . ? U2 O7 2.184(3) . ? U2 O8 2.243(3) . ? O6 C43 1.346(6) . ? O7 C57 1.348(5) . ? O8 C71 1.345(6) . ? C43 C44 1.431(7) . ? C43 C48 1.415(6) . ? C44 C45 1.395(8) . ? C44 C49 1.534(7) . ? C45 H45 0.9500 . ? C45 C46 1.358(8) . ? C46 H46 0.9500 . ? C46 C47 1.399(8) . ? C47 H47 0.9500 . ? C47 C48 1.397(8) . ? C48 C53 1.546(7) . ? C49 C50 1.534(7) . ? C49 C51 1.531(7) . ? C49 C52 1.537(8) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.540(7) . ? C53 C55 1.538(7) . ? C53 C56 1.533(6) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C58 1.419(6) . ? C57 C62 1.419(6) . ? C58 C59 1.400(7) . ? C58 C63 1.555(7) . ? C59 H59 0.9500 . ? C59 C60 1.382(8) . ? C60 H60 0.9500 . ? C60 C61 1.384(8) . ? C61 H61 0.9500 . ? C61 C62 1.402(7) . ? C62 C67 1.538(6) . ? C63 C64 1.537(7) . ? C63 C65 1.533(8) . ? C63 C66 1.547(7) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.542(6) . ? C67 C69 1.542(7) . ? C67 C70 1.540(8) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C72 1.429(7) . ? C71 C76 1.436(6) . ? C72 C73 1.394(7) . ? C72 C77 1.537(7) . ? C73 H73 0.9500 . ? C73 C74 1.385(7) . ? C74 H74 0.9500 . ? C74 C75 1.372(8) . ? C75 H75 0.9500 . ? C75 C76 1.389(7) . ? C76 C81 1.536(7) . ? C77 C78 1.534(7) . ? C77 C79 1.541(6) . ? C77 C80 1.543(7) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 C82 1.533(7) . ? C81 C83 1.536(8) . ? C81 C84 1.536(8) . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? O9 C85 1.492(12) . ? O9 C88 1.428(11) . ? O9 Li1 1.938(12) . ? O10 C89 1.495(12) . ? O10 C92 1.483(11) . ? O10 Li1 1.958(12) . ? O11 C93 1.444(12) . ? O11 C96 1.451(12) . ? O11 Li1 1.945(11) . ? O12 C97 1.483(11) . ? O12 C100 1.465(12) . ? O12 Li1 1.967(13) . ? O13 C101 1.459(15) . ? O13 C104 1.454(15) . ? O13 Li1 1.989(15) . ? O14 C109 1.478(15) . ? O14 C112 1.451(16) . ? O14 Li1 1.964(15) . ? O15 C105 1.460(16) . ? O15 C108 1.439(15) . ? O15 Li1 1.998(15) . ? O16 C113 1.461(13) . ? O16 C116 1.465(16) . ? O16 Li1 1.963(15) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C85 C86 1.471(13) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C86 C87 1.449(13) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C87 C88 1.439(13) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C89 C90 1.395(12) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C90 C91 1.481(13) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C91 C92 1.432(13) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C93 C94 1.436(13) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C94 C95 1.454(14) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C95 C96 1.418(14) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C97 C98 1.444(12) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C98 C99 1.474(13) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C99 C100 1.455(13) . ? C100 H10D 0.9900 . ? C100 H10E 0.9900 . ? C101 H10F 0.9900 . ? C101 H10G 0.9900 . ? C101 C102 1.446(16) . ? C102 H10H 0.9900 . ? C102 H10I 0.9900 . ? C102 C103 1.457(16) . ? C103 H10J 0.9900 . ? C103 H10K 0.9900 . ? C103 C104 1.444(16) . ? C104 H10L 0.9900 . ? C104 H10M 0.9900 . ? C105 H10N 0.9900 . ? C105 H10O 0.9900 . ? C105 C106 1.452(15) . ? C106 H10P 0.9900 . ? C106 H10Q 0.9900 . ? C106 C107 1.483(13) . ? C107 H10R 0.9900 . ? C107 H10S 0.9900 . ? C107 C108 1.445(16) . ? C108 H10T 0.9900 . ? C108 H10U 0.9900 . ? C109 H10V 0.9900 . ? C109 H10W 0.9900 . ? C109 C110 1.439(16) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C110 C111 1.61(2) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C111 C112 1.422(16) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C113 C114 1.424(16) . ? C114 H11I 0.9900 . ? C114 H11J 0.9900 . ? C114 C115 1.468(16) . ? C115 H11K 0.9900 . ? C115 H11L 0.9900 . ? C115 C116 1.449(15) . ? C116 H11M 0.9900 . ? C116 H11N 0.9900 . ? O17 C117 1.423(15) . ? O17 C120 1.491(15) . ? C117 H11O 0.9900 . ? C117 H11P 0.9900 . ? C117 C118 1.490(14) . ? C118 H11Q 0.9900 . ? C118 H11R 0.9900 . ? C118 C119 1.496(14) . ? C119 H11S 0.9900 . ? C119 H11T 0.9900 . ? C119 C120 1.500(14) . ? C120 H12D 0.9900 . ? C120 H12E 0.9900 . ? O18 C121 1.450(19) . ? O18 C124 1.475(19) . ? C121 H12F 0.9900 . ? C121 H12G 0.9900 . ? C121 C122 1.492(17) . ? C122 H12H 0.9900 . ? C122 H12I 0.9900 . ? C122 C123 1.489(18) . ? C123 H12J 0.9900 . ? C123 H12K 0.9900 . ? C123 C124 1.505(18) . ? C124 H12L 0.9900 . ? C124 H12M 0.9900 . ? O19 C125 1.470(19) . ? O19 C128 1.459(18) . ? C125 H12N 0.9900 . ? C125 H12O 0.9900 . ? C125 C126 1.475(16) . ? C126 H12P 0.9900 . ? C126 H12Q 0.9900 . ? C126 C127 1.494(17) . ? C127 H12R 0.9900 . ? C127 H12S 0.9900 . ? C127 C128 1.480(16) . ? C128 H12T 0.9900 . ? C128 H12U 0.9900 . ? O20 C129 1.471(18) . ? O20 C132 1.464(18) . ? C129 H12V 0.9900 . ? C129 H12W 0.9900 . ? C129 C130 1.477(16) . ? C130 H13U 0.9900 . ? C130 H13V 0.9900 . ? C130 C131 1.495(16) . ? C131 H13W 0.9900 . ? C131 H13X 0.9900 . ? C131 C132 1.467(16) . ? C132 H13Y 0.9900 . ? C132 H 0.9900 . ? C133 H13D 0.9800 . ? C133 H13E 0.9800 . ? C133 H13F 0.9800 . ? C133 C134 1.516(15) . ? C134 H13G 0.9900 . ? C134 H13H 0.9900 . ? C134 C135 1.545(14) . ? C135 H13I 0.9900 . ? C135 H13J 0.9900 . ? C135 C136 1.472(15) . ? C136 H13K 0.9900 . ? C136 H13L 0.9900 . ? C136 C137 1.510(17) . ? C137 H13M 0.9900 . ? C137 H13N 0.9900 . ? C137 C138 1.549(17) . ? C138 H13O 0.9800 . ? C138 H13P 0.9800 . ? C138 H13Q 0.9800 . ? C139 H13R 0.9800 . ? C139 H13S 0.9800 . ? C139 H13T 0.9800 . ? C139 C140 1.523(12) . ? C140 H14D 0.9900 . ? C140 H14E 0.9900 . ? C140 C141 1.526(10) . ? C141 H14F 0.9900 . ? C141 H14G 0.9900 . ? C141 C142 1.512(11) . ? C142 H14H 0.9900 . ? C142 H14I 0.9900 . ? C142 C143 1.520(12) . ? C143 H14J 0.9900 . ? C143 H14K 0.9900 . ? C143 C144 1.491(13) . ? C144 H14L 0.9800 . ? C144 H14M 0.9800 . ? C144 H14N 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag U1 O2 C1 C2 -137.8(15) . . . . ? U1 O2 C1 C6 40.7(19) . . . . ? U1 O3 C15 C16 32.1(15) . . . . ? U1 O3 C15 C20 -147.2(11) . . . . ? U1 O4 C29 C30 -96.1(16) . . . . ? U1 O4 C29 C34 83.3(17) . . . . ? O2 C1 C2 C3 173.8(4) . . . . ? O2 C1 C2 C7 -1.8(7) . . . . ? O2 C1 C6 C5 -174.5(4) . . . . ? O2 C1 C6 C11 5.2(6) . . . . ? O3 C15 C16 C17 -177.0(5) . . . . ? O3 C15 C16 C21 5.9(8) . . . . ? O3 C15 C20 C19 177.5(5) . . . . ? O3 C15 C20 C25 -3.0(7) . . . . ? O4 C29 C30 C31 171.7(4) . . . . ? O4 C29 C30 C35 -7.4(6) . . . . ? O4 C29 C34 C33 -172.2(4) . . . . ? O4 C29 C34 C39 5.7(6) . . . . ? C1 C2 C3 C4 2.1(8) . . . . ? C1 C2 C7 C8 -55.0(6) . . . . ? C1 C2 C7 C9 -175.4(5) . . . . ? C1 C2 C7 C10 68.4(6) . . . . ? C1 C6 C11 C12 58.0(5) . . . . ? C1 C6 C11 C13 -67.0(5) . . . . ? C1 C6 C11 C14 176.1(4) . . . . ? C2 C1 C6 C5 4.0(6) . . . . ? C2 C1 C6 C11 -176.3(4) . . . . ? C2 C3 C4 C5 1.3(8) . . . . ? C3 C2 C7 C8 129.4(5) . . . . ? C3 C2 C7 C9 8.9(7) . . . . ? C3 C2 C7 C10 -107.2(5) . . . . ? C3 C4 C5 C6 -2.1(9) . . . . ? C4 C5 C6 C1 -0.6(8) . . . . ? C4 C5 C6 C11 179.7(5) . . . . ? C5 C6 C11 C12 -122.3(5) . . . . ? C5 C6 C11 C13 112.7(5) . . . . ? C5 C6 C11 C14 -4.2(6) . . . . ? C6 C1 C2 C3 -4.7(6) . . . . ? C6 C1 C2 C7 179.6(4) . . . . ? C7 C2 C3 C4 177.9(5) . . . . ? C15 C16 C17 C18 -1.5(9) . . . . ? C15 C16 C21 C22 -7.6(7) . . . . ? C15 C16 C21 C23 -128.4(5) . . . . ? C15 C16 C21 C24 111.6(6) . . . . ? C15 C20 C25 C26 64.2(6) . . . . ? C15 C20 C25 C27 -60.0(6) . . . . ? C15 C20 C25 C28 -178.6(5) . . . . ? C16 C15 C20 C19 -1.8(8) . . . . ? C16 C15 C20 C25 177.7(5) . . . . ? C16 C17 C18 C19 0.2(10) . . . . ? C17 C16 C21 C22 175.2(5) . . . . ? C17 C16 C21 C23 54.4(6) . . . . ? C17 C16 C21 C24 -65.6(6) . . . . ? C17 C18 C19 C20 0.3(10) . . . . ? C18 C19 C20 C15 0.5(9) . . . . ? C18 C19 C20 C25 -179.0(6) . . . . ? C19 C20 C25 C26 -116.3(6) . . . . ? C19 C20 C25 C27 119.5(6) . . . . ? C19 C20 C25 C28 0.9(7) . . . . ? C20 C15 C16 C17 2.2(7) . . . . ? C20 C15 C16 C21 -174.8(5) . . . . ? C21 C16 C17 C18 176.0(6) . . . . ? C29 C30 C31 C32 2.5(7) . . . . ? C29 C30 C35 C36 69.0(5) . . . . ? C29 C30 C35 C37 -53.5(6) . . . . ? C29 C30 C35 C38 -172.8(4) . . . . ? C29 C34 C39 C40 173.5(5) . . . . ? C29 C34 C39 C41 -68.3(6) . . . . ? C29 C34 C39 C42 55.2(6) . . . . ? C30 C29 C34 C33 7.3(7) . . . . ? C30 C29 C34 C39 -174.8(4) . . . . ? C30 C31 C32 C33 3.2(8) . . . . ? C31 C30 C35 C36 -110.1(5) . . . . ? C31 C30 C35 C37 127.5(5) . . . . ? C31 C30 C35 C38 8.1(6) . . . . ? C31 C32 C33 C34 -3.7(8) . . . . ? C32 C33 C34 C29 -1.5(7) . . . . ? C32 C33 C34 C39 -179.4(5) . . . . ? C33 C34 C39 C40 -8.6(7) . . . . ? C33 C34 C39 C41 109.6(5) . . . . ? C33 C34 C39 C42 -126.9(5) . . . . ? C34 C29 C30 C31 -7.7(6) . . . . ? C34 C29 C30 C35 173.2(4) . . . . ? C35 C30 C31 C32 -178.4(5) . . . . ? U2 O7 C57 C58 160.9(14) . . . . ? U2 O7 C57 C62 -18.8(19) . . . . ? U2 O8 C71 C72 -55.1(19) . . . . ? U2 O8 C71 C76 123.4(16) . . . . ? O6 C43 C44 C45 177.2(4) . . . . ? O6 C43 C44 C49 -0.9(7) . . . . ? O6 C43 C48 C47 -176.2(4) . . . . ? O6 C43 C48 C53 2.4(7) . . . . ? O7 C57 C58 C59 -178.9(5) . . . . ? O7 C57 C58 C63 0.7(7) . . . . ? O7 C57 C62 C61 178.5(5) . . . . ? O7 C57 C62 C67 -2.7(8) . . . . ? O8 C71 C72 C73 173.5(4) . . . . ? O8 C71 C72 C77 -4.6(6) . . . . ? O8 C71 C76 C75 -173.4(4) . . . . ? O8 C71 C76 C81 6.5(6) . . . . ? C43 C44 C45 C46 0.7(9) . . . . ? C43 C44 C49 C50 65.6(6) . . . . ? C43 C44 C49 C51 -177.2(5) . . . . ? C43 C44 C49 C52 -57.7(6) . . . . ? C43 C48 C53 C54 179.9(4) . . . . ? C43 C48 C53 C55 61.7(6) . . . . ? C43 C48 C53 C56 -61.7(6) . . . . ? C44 C43 C48 C47 4.2(7) . . . . ? C44 C43 C48 C53 -177.2(4) . . . . ? C44 C45 C46 C47 0.8(10) . . . . ? C45 C44 C49 C50 -112.3(6) . . . . ? C45 C44 C49 C51 4.8(7) . . . . ? C45 C44 C49 C52 124.4(6) . . . . ? C45 C46 C47 C48 0.2(10) . . . . ? C46 C47 C48 C43 -2.7(8) . . . . ? C46 C47 C48 C53 178.6(5) . . . . ? C47 C48 C53 C54 -1.5(6) . . . . ? C47 C48 C53 C55 -119.8(5) . . . . ? C47 C48 C53 C56 116.9(5) . . . . ? C48 C43 C44 C45 -3.2(7) . . . . ? C48 C43 C44 C49 178.7(4) . . . . ? C49 C44 C45 C46 178.8(6) . . . . ? C57 C58 C59 C60 0.7(10) . . . . ? C57 C58 C63 C64 -62.8(6) . . . . ? C57 C58 C63 C65 60.1(6) . . . . ? C57 C58 C63 C66 178.8(5) . . . . ? C57 C62 C67 C68 3.4(8) . . . . ? C57 C62 C67 C69 -116.9(5) . . . . ? C57 C62 C67 C70 123.1(5) . . . . ? C58 C57 C62 C61 -1.2(8) . . . . ? C58 C57 C62 C67 177.6(5) . . . . ? C58 C59 C60 C61 -1.9(11) . . . . ? C59 C58 C63 C64 116.8(6) . . . . ? C59 C58 C63 C65 -120.3(6) . . . . ? C59 C58 C63 C66 -1.6(8) . . . . ? C59 C60 C61 C62 1.5(11) . . . . ? C60 C61 C62 C57 0.1(9) . . . . ? C60 C61 C62 C67 -178.9(6) . . . . ? C61 C62 C67 C68 -177.7(5) . . . . ? C61 C62 C67 C69 62.0(6) . . . . ? C61 C62 C67 C70 -58.0(6) . . . . ? C62 C57 C58 C59 0.9(8) . . . . ? C62 C57 C58 C63 -179.5(5) . . . . ? C63 C58 C59 C60 -178.9(6) . . . . ? C71 C72 C73 C74 1.3(7) . . . . ? C71 C72 C77 C78 -56.3(6) . . . . ? C71 C72 C77 C79 67.7(5) . . . . ? C71 C72 C77 C80 -174.2(4) . . . . ? C71 C76 C81 C82 174.7(5) . . . . ? C71 C76 C81 C83 -67.5(6) . . . . ? C71 C76 C81 C84 56.4(6) . . . . ? C72 C71 C76 C75 5.1(6) . . . . ? C72 C71 C76 C81 -175.0(4) . . . . ? C72 C73 C74 C75 2.4(8) . . . . ? C73 C72 C77 C78 125.5(5) . . . . ? C73 C72 C77 C79 -110.4(5) . . . . ? C73 C72 C77 C80 7.6(6) . . . . ? C73 C74 C75 C76 -2.2(8) . . . . ? C74 C75 C76 C71 -1.5(8) . . . . ? C74 C75 C76 C81 178.5(5) . . . . ? C75 C76 C81 C82 -5.4(7) . . . . ? C75 C76 C81 C83 112.4(5) . . . . ? C75 C76 C81 C84 -123.6(5) . . . . ? C76 C71 C72 C73 -5.0(6) . . . . ? C76 C71 C72 C77 176.9(4) . . . . ? C77 C72 C73 C74 179.5(5) . . . . ? O9 C85 C86 C87 28.9(17) . . . . ? O10 C89 C90 C91 39.8(18) . . . . ? O11 C93 C94 C95 11(2) . . . . ? O12 C97 C98 C99 12.8(19) . . . . ? O13 C101 C102 C103 -44(3) . . . . ? O14 C109 C110 C111 43(3) . . . . ? O15 C105 C106 C107 4(5) . . . . ? O16 C113 C114 C115 -14(4) . . . . ? C85 O9 C88 C87 9.9(18) . . . . ? C85 C86 C87 C88 -23.6(18) . . . . ? C86 C87 C88 O9 8.5(19) . . . . ? C88 O9 C85 C86 -24.1(17) . . . . ? C89 O10 C92 C91 -1.9(16) . . . . ? C89 C90 C91 C92 -42(2) . . . . ? C90 C91 C92 O10 25.4(18) . . . . ? C92 O10 C89 C90 -23.8(15) . . . . ? C93 O11 C96 C95 -3.8(17) . . . . ? C93 C94 C95 C96 -15(3) . . . . ? C94 C95 C96 O11 11(2) . . . . ? C96 O11 C93 C94 -4.6(19) . . . . ? C97 O12 C100 C99 -28.7(18) . . . . ? C97 C98 C99 C100 -29.6(19) . . . . ? C98 C99 C100 O12 36.4(19) . . . . ? C100 O12 C97 C98 9.3(18) . . . . ? C101 O13 C104 C103 -8(3) . . . . ? C101 C102 C103 C104 40(3) . . . . ? C102 C103 C104 O13 -20(3) . . . . ? C104 O13 C101 C102 33(3) . . . . ? C105 O15 C108 C107 39(4) . . . . ? C105 C106 C107 C108 18(5) . . . . ? C106 C107 C108 O15 -37(4) . . . . ? C108 O15 C105 C106 -23(4) . . . . ? C109 O14 C112 C111 39(4) . . . . ? C109 C110 C111 C112 -23(4) . . . . ? C110 C111 C112 O14 -10(4) . . . . ? C112 O14 C109 C110 -53(3) . . . . ? C113 O16 C116 C115 -25(5) . . . . ? C113 C114 C115 C116 1(5) . . . . ? C114 C115 C116 O16 13(4) . . . . ? C116 O16 C113 C114 25(4) . . . . ? Li1 O9 C85 C86 126.6(12) . . . . ? Li1 O9 C88 C87 -143.7(12) . . . . ? Li1 O10 C89 C90 -173.9(10) . . . . ? Li1 O10 C92 C91 147.6(12) . . . . ? Li1 O11 C93 C94 162.2(13) . . . . ? Li1 O11 C96 C95 -168.2(12) . . . . ? Li1 O12 C97 C98 -142.3(12) . . . . ? Li1 O12 C100 C99 112.5(18) . . . . ? Li1 O13 C101 C102 -114(2) . . . . ? Li1 O13 C104 C103 139(2) . . . . ? Li1 O14 C109 C110 160(3) . . . . ? Li1 O14 C112 C111 -170(3) . . . . ? Li1 O15 C105 C106 -148(3) . . . . ? Li1 O15 C108 C107 -169(3) . . . . ? Li1 O16 C113 C114 -132(3) . . . . ? Li1 O16 C116 C115 135(3) . . . . ? O17 C117 C118 C119 4(2) . . . . ? C117 O17 C120 C119 -41(3) . . . . ? C117 C118 C119 C120 -29(2) . . . . ? C118 C119 C120 O17 43(2) . . . . ? C120 O17 C117 C118 23(2) . . . . ? O18 C121 C122 C123 18(5) . . . . ? C121 O18 C124 C123 59(5) . . . . ? C121 C122 C123 C124 18(5) . . . . ? C122 C123 C124 O18 -45(4) . . . . ? C124 O18 C121 C122 -48(4) . . . . ? O19 C125 C126 C127 -8(4) . . . . ? C125 O19 C128 C127 -28(4) . . . . ? C125 C126 C127 C128 -9(4) . . . . ? C126 C127 C128 O19 23(4) . . . . ? C128 O19 C125 C126 23(4) . . . . ? O20 C129 C130 C131 -15(4) . . . . ? C129 O20 C132 C131 -38(3) . . . . ? C129 C130 C131 C132 -9(4) . . . . ? C130 C131 C132 O20 30(3) . . . . ? C132 O20 C129 C130 34(3) . . . . ? C133 C134 C135 C136 -178.4(10) . . . . ? C134 C135 C136 C137 -178.8(11) . . . . ? C135 C136 C137 C138 61.9(18) . . . . ? C139 C140 C141 C142 179.8(8) . . . . ? C140 C141 C142 C143 -172.7(7) . . . . ? C141 C142 C143 C144 -68.6(11) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined _oxdiff_twin_reflns_isolated _oxdiff_twin_reflns_overlapped _twin_individual_twin_lattice_type _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.8790(11) 40881 35439 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 2 0.1210(11) 0 35439 nmt 1.0026 0.1994 0.2219 -0.0062 -1.0003 -0.0004 -0.0062 -0.0009 -1.0005 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0001 1.9996 -1.9996 0.0052 -0.2203 0.0185 -0.0003 -0.0001 -0.9997 0.0016 -0.0390 -0.0648 -1.0014 -1.9999 -1.9992 0.0013 0.0641 -0.2775 -1.0007 -1.9998 0.0002 -0.0020 0.1422 -0.1480 -1.0001 -1.9996 1.9996 -0.0052 0.2203 -0.0185 0.0003 0.0001 0.9997 -0.0016 0.0390 0.0648 1.0011 1.9998 0.9995 0.0004 -0.1031 0.2128 1.0007 1.9998 -0.0002 0.0020 -0.1422 0.1480 1.0004 1.9997 -0.9999 0.0036 -0.1812 0.0832 1.0002 -1.9998 1.9996 -0.1695 0.1258 0.0728 -1.0002 1.9998 -1.9996 0.1695 -0.1258 -0.0728 0.0009 1.9999 0.9995 0.0825 -0.0559 0.1671 -0.0009 -1.9999 -0.9995 -0.0825 0.0559 -0.1671 -4.5015 6.9381 -10.3262 0.6780 -0.5203 -0.5192 -2.5300 -5.2515 -9.5085 0.0019 -0.0028 -1.0000 -3.9302 10.8615 -7.0706 0.7910 -0.6064 -0.0815 2.5230 5.2729 9.4966 -0.0004 0.0016 1.0000 7.9081 -6.1109 5.2088 -0.9148 0.1203 0.3856 -2.0001 2.0000 -0.9998 0.2500 -0.0396 -0.0537 -2.0007 1.0000 -1.9995 0.2095 -0.0312 -0.1696 -3.0647 9.7952 6.0248 0.6542 -0.0850 0.7515 -6.3189 4.2939 9.6522 0.6842 0.4715 0.5564 -9.0417 -1.7268 -1.2113 0.6717 0.4614 -0.5795 0.9993 -1.0002 -1.9994 -0.1210 -0.0778 -0.1350 1.0002 0.9997 -0.9998 -0.0385 -0.1337 0.0321 -1.0002 -0.9997 0.9998 0.0385 0.1337 -0.0321 4.8728 -10.3807 6.5437 -0.8473 0.5185 0.1150 5.1766 -5.2280 10.2412 -0.6613 0.4040 0.6320 9.4392 -2.9656 0.9432 -0.9014 -0.2679 0.3402 6.8000 -6.9896 -6.6601 -0.8419 -0.2494 -0.4786 7.8319 0.7591 5.6519 -0.6202 -0.1849 0.7624 9.2084 1.6789 -5.1306 -0.6773 -0.7148 0.1740 2.0006 0.9997 -0.0001 -0.1222 -0.1419 0.1425 1.0008 0.9999 0.9996 -0.0417 -0.0557 0.1616 4.2214 7.2051 -11.3446 -0.0254 -0.9845 -0.1733 -1.0417 7.7041 -12.1173 0.4290 -0.7900 -0.4381 -0.0000 0.9998 -0.9998 0.0437 -0.0865 -0.0136 0.0000 -0.9998 0.9998 -0.0437 0.0865 0.0136