#------------------------------------------------------------------------------ #$Date: 2026-06-02 23:12:05 +0100 (Tue, 02 Jun 2026) $ #$Revision: 306166 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577333.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_1577333 loop_ _publ_author_name 'Wiencierz-Pa\'s, Agata' 'Moshniaha, Liliia' 'Chmielewski, Piotr J.' 'Lis, Tadeusz' 'Waliczek, Mateusz' 'Kabe, Ryota' 'St\;epie\'n, Marcin' _publ_section_title ; Redox-Protonation Landscape of Indenyl-Annulated Perylenes. Chemodivergent Switching of Multistate NIR Chromophores ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC01695B _journal_year 2026 _chemical_formula_moiety '[K(18c6)]3[PDI57-H].1.5(18c6).0.9THF' _chemical_formula_sum 'C119.6 H164.2 K3 N2 O31.9' _chemical_formula_weight 2257.62 _chemical_properties_physical Air-sensitive,Moisture-sensitive,Oxygen-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2025-10-28 _audit_creation_method ; Olex2 1.5-beta (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2026-02-17 deposited with the CCDC. 2026-06-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.54(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 22.908(9) _cell_length_b 37.122(14) _cell_length_c 30.280(10) _cell_measurement_reflns_used 13566 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 20 _cell_measurement_theta_min 2.2 _cell_volume 25464(16) _computing_cell_refinement 'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 44.116a 64-bit (release 30-06-2025))' _computing_data_reduction 'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 150' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix-Arc 150' _diffrn_measurement_method 'omga scan' _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 0.0636 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 58969 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 67.000 _diffrn_reflns_theta_max 74.465 _diffrn_reflns_theta_min 2.285 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.543 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.87598 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.178 _exptl_crystal_description needle _exptl_crystal_F_000 9664 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF' _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.612 _refine_diff_density_min -0.465 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.783 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1318 _refine_ls_number_reflns 58969 _refine_ls_number_restraints 518 _refine_ls_restrained_S_all 1.867 _refine_ls_R_factor_all 0.3549 _refine_ls_R_factor_gt 0.1914 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4127 _refine_ls_wR_factor_ref 0.4550 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14769 _reflns_number_total 58969 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc01695b3.cif _cod_data_source_block aw785t _cod_depositor_comments ; The following automatic conversions were performed: data item '_atom_sites_solution_primary' value 'direct methods' was changed to 'direct'. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_formula_sum 'C119.60 H164.20 K3 N2 O31.90' _cod_database_code 1577333 _shelxl_version_number 2013-2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.927 _shelx_estimated_absorpt_t_min 0.646 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.59334 0.40666 2. Restrained distances C31A-C35A = C51A-C54A 1.5 with sigma of 0.01 C14B-C16B = C13B-C15B = C13B-C15C = C14C-C16C 2.5 with sigma of 0.02 C14B-C15B = C15B-C16B = C13B-C14B = C13B-C14C = C14C-C15C = C15C-C16C 1.5 with sigma of 0.01 O11-C11X = O21-C21X 1.42 with sigma of 0.005 C11X-C21X 1.5 with sigma of 0.005 O11-C11 = C21-O21 = O21-C31 = O31-C51 1.42 with sigma of 0.01 C11-C21 = C31-C41 = C51-C61 1.5 with sigma of 0.01 O11-C21 = C11-O21 2.5 with sigma of 0.02 K1-C51 = K1-C21X = K2-C22 3.65 with sigma of 0.02 O12-C12 = C22-O22 = O22-C32 = C42-O32 = O32-C52 = C62-O42 = O42-C72 1.42 with sigma of 0.008 C82-O52 = O52-C92 = C102-O62 = O62-C112 = C122-O12 1.42 with sigma of 0.008 C12-C22 = C32-C42 = C52-C62 = C72-C82 = C92-C102 = C112-C122 1.5 with sigma of 0.01 C92-O62 = C112-O12 = C62-C72 = O42-C82 = C72-O52 = C12-C122 2.45 with sigma of 0.02 O13-C13 = C23-O23 = O23-C33 = C43-O33 = O33-C53 = C63-O43 = O43-C73 = C83-O53 1.42 with sigma of 0.01 O53-C93 = C103-O63 = O63-C113 = C123-O13 1.42 with sigma of 0.01 C13-C23 = C33-C43 = C53-C63 = C73-C83 = C93-C103 = C113-C123 1.5 with sigma of 0.01 C63-C73 2.45 with sigma of 0.02 O14-C14 = C24-O24 = O24-C34 = C44-O34 = O34-C54 = C64-O44 = O44-C74 1.42 with sigma of 0.005 O14-C124 = C114-O64 = O64-C104 = C84-O54 = O54-C94 1.42 with sigma of 0.005 C74-C84 = C14-C24 = C34-C44 = C54-C64 = C74-C84 = C94-C104 = C114-C124 1.5 with sigma of 0.005 O14-C24 = C14-O24 = C24-C34 = O24-C44 = C34-O34 = C44-C54 = O34-C64 = C54-O44 2.5 with sigma of 0.02 C64-C74 = C104-C114 = O64-C124 = C114-O14 = C124-C14 = O44-C84 = C84-C94 2.5 with sigma of 0.02 O15-C15 = C25-O25 = O25-C35 = C45-O35 = O35-C55 = C65-O45 = O45-C75 1.42 with sigma of 0.01 C85-O55 = O55-C95 = C105-O65 = O65-C115 = C125-O15 1.42 with sigma of 0.01 C15-C25 = C35-C45 = C55-C65 = C75-C85 = C95-C105 = C115-C125 1.5 with sigma of 0.01 O15-C25 = C15-O25 = C25-C35 = O25-C45 = C35-O35 = C45-C55 = O35-C65 = C55-O45 2.5 with sigma of 0.02 C65-C75 = O45-C85 = C75-O55 = C85-C95 = O55-C105 = C95-O65 = C105-C115 = O65- C125 2.5 with sigma of 0.02 O16-C16 = C26-O26 = O26-C36 = C46-O36 = O36-C56 = C66-O46 = O46-C76 1.42 with sigma of 0.005 C86-O56 = O56-C96 = C106-O66 = O66-C116 = C126-O16 1.42 with sigma of 0.005 C16-C26 = C36-C46 = C56-C66 = C76-C86 = C96-C106 = C116-C126 1.5 with sigma of 0.005 O17-C17 = C27-O27 = O27-C37 = C47-O37 = O37-C57 = C67-O47 = O47-C77 1.42 with sigma of 0.01 C87-O57 = O57-C97 = C107-O67 = O67-C117 = C127-O17 1.42 with sigma of 0.01 C17-C27 = C37-C47 = C57-C67 = C77-C87 = C97-C107 = C117-C127 1.5 with sigma of 0.01 C67-C77 = O57-C107 2.5 with sigma of 0.02 C67-C117 5 with sigma of 0.02 H4B-H72A 2.1 with sigma of 0.02 O1-C1 = O1-C4 = O2-C5 = O2-C8 1.42 with sigma of 0.003 C1-C2 = C2-C3 = C3-C4 = C5-C6 = C6-C7 = C7-C8 1.5 with sigma of 0.003 O1-C2 = C1-C3 = C2-C4 = C3-O1 = O2-C6 = C5-C7 = C6-C8 = C7-O2 2.5 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(K1) = Uanis(O11) Uiso(C11X) = Uiso(C21X) Uanis(C72) = Uanis(C82) Uanis(C53) = Uanis(C63) Uiso(C34) = Uiso(C44) Uiso(O1) = Uiso(C1) = Uiso(C2) = Uiso(C3) = Uiso(C4) Uiso(O2) = Uiso(C5) = Uiso(C6) = Uiso(C7) = Uiso(C8) 4. Same fragment restrains {O15, C15, C25, O25, C35, C45, O35, C55, C65, O45, C75, C85, O55, C95, C105, O65, C115, C125} sigma for 1-2: 0.001, 1-3: 0.04 {O16, C16, C26, O26, C36, C46, O36, C56, C66, O46, C76, C86, O56, C96, C106, O66, C116, C126} sigma for 1-2: 0.001, 1-3: 0.04 {O17, C17, C27, O27, C37, C47, O37, C57, C67, O47, C77, C87, O57, C97, C107, O67, C117, C127} sigma for 1-2: 0.001, 1-3: 0.04 as in {O16, C16, C26, O26, C36, C46, O36, C56, C66, O46, C76, C86, O56, C96, C106, O66, C116, C126} {K2, O12, C12, C22, O22, C32, C42, O32, C52, C62, O42, C72, C82, O52, C92, C102, O62, C112, C122} sigma for 1-2: 0.01, 1-3: 0.04 {K3, O13, C13, C23, O23, C33, C43, O33, C53, C63, O43, C73, C83, O53, C93, C103, O63, C113, C123} sigma for 1-2: 0.01, 1-3: 0.04 {K4, O14, C14, C24, O24, C34, C44, O34, C54, C64, O44, C74, C84, O54, C94, C104, O64, C114, C124} sigma for 1-2: 0.01, 1-3: 0.04 as in {K3, O13, C13, C23, O23, C33, C43, O33, C53, C63, O43, C73, C83, O53, C93, C103, O63, C113, C123} 5. Others Sof(C14C)=Sof(H14S)=Sof(H14T)=Sof(C15C)=Sof(H15E)=Sof(H15F)=Sof(C16C)= Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C11X)=Sof(H11S)=Sof(H11T)=Sof(C21X)= Sof(H21C)=Sof(H21D)=1-FVAR(1) Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)= Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C21)=Sof(H21A)= Sof(H21B)=FVAR(1) Fixed Sof: K4(0.5) O14(0.5) C14(0.5) H14E(0.5) H14F(0.5) C24(0.5) H24B(0.5) H24C(0.5) O24(0.5) C34(0.5) H34D(0.5) H34E(0.5) C44(0.5) H44B(0.5) H44C(0.5) O34(0.5) C54(0.5) H54D(0.5) H54E(0.5) C64(0.5) H64A(0.5) H64B(0.5) O44(0.5) C74(0.5) H74A(0.5) H74B(0.5) C84(0.5) H84A(0.5) H84B(0.5) O54(0.5) C94(0.5) H94A(0.5) H94B(0.5) C104(0.5) H10E(0.5) H10F(0.5) O64(0.5) C114(0.5) H11G(0.5) H11H(0.5) C124(0.5) H12G(0.5) H12H(0.5) O15(0.5) C15(0.5) H15G(0.5) H15H(0.5) C25(0.5) H25B(0.5) H25C(0.5) O25(0.5) C35(0.5) H35D(0.5) H35E(0.5) C45(0.5) H45B(0.5) H45C(0.5) O35(0.5) C55(0.5) H55A(0.5) H55B(0.5) C65(0.5) H65A(0.5) H65B(0.5) O45(0.5) C75(0.5) H75A(0.5) H75B(0.5) C85(0.5) H85A(0.5) H85B(0.5) O55(0.5) C95(0.5) H95A(0.5) H95B(0.5) C105(0.5) H10G(0.5) H10H(0.5) O65(0.5) C115(0.5) H11I(0.5) H11J(0.5) C125(0.5) H12I(0.5) H12J(0.5) O16(0.5) C16(0.5) H16J(0.5) H16K(0.5) C26(0.5) H26A(0.5) H26B(0.5) O26(0.5) C36(0.5) H36D(0.5) H36E(0.5) C46(0.5) H46B(0.5) H46C(0.5) O36(0.5) C56(0.5) H56A(0.5) H56B(0.5) C66(0.5) H66A(0.5) H66B(0.5) O46(0.5) C76(0.5) H76A(0.5) H76B(0.5) C86(0.5) H86A(0.5) H86B(0.5) O56(0.5) C96(0.5) H96A(0.5) H96B(0.5) C106(0.5) H10I(0.5) H10J(0.5) O66(0.5) C116(0.5) H11K(0.5) H11L(0.5) C126(0.5) H12K(0.5) H12L(0.5) O17(0.5) C17(0.5) H17A(0.5) H17B(0.5) C27(0.5) H27A(0.5) H27B(0.5) O27(0.5) C37(0.5) H37A(0.5) H37B(0.5) C47(0.5) H47A(0.5) H47B(0.5) O37(0.5) C57(0.5) H57A(0.5) H57B(0.5) C67(0.5) H67A(0.5) H67B(0.5) O47(0.5) C77(0.5) H77A(0.5) H77B(0.5) C87(0.5) H87A(0.5) H87B(0.5) O57(0.5) C97(0.5) H97A(0.5) H97B(0.5) C107(0.5) H10K(0.5) H10L(0.5) O67(0.5) C117(0.5) H11M(0.5) H11N(0.5) C127(0.5) H12M(0.5) H12N(0.5) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) O2(0.4) C5(0.4) H5A(0.4) H5B(0.4) C6(0.4) H6C(0.4) H6D(0.4) C7(0.4) H7A(0.4) H7C(0.4) C8(0.4) H8A(0.4) H8B(0.4) Fixed Uiso: C14C(0.5) C16C(0.474) C74(0.44) C84(0.4) C124(0.489) O55(0.5) C95(0.5) O16(0.708) C16(0.836) O26(0.9) C56(0.9) C66(0.9) O46(0.9) C76(0.9) C86(0.9) O56(0.9) C96(0.93) C106(0.91) O66(0.966) C116(0.9) O17(0.83) C17(0.9) O27(0.7) C57(0.993) C87(0.9) O57(0.885) C97(0.916) C107(0.808) O67(0.982) C117(0.979) C127(0.975) 6.a Riding coordinates: C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C54A(H54A, H54B,H54C), C13B(H13C,H13D), C16C(H16G,H16H,H16I) 6.b Ternary CH refined with riding coordinates: C41A(H41A) 6.c Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B), C14B(H14C,H14D), C15B(H15C, H15D), C14C(H14S,H14T), C15C(H15E,H15F), C11(H11A,H11B), C21(H21A,H21B), C11X(H11S,H11T), C21X(H21C,H21D), C31(H31A,H31B), C41(H41S,H41T), C51(H51A, H51B), C61(H61A,H61B), C12(H12A,H12B), C22(H22S,H22T), C32(H32S,H32T), C42(H42A,H42B), C52(H52S,H52T), C62(H62A,H62B), C72(H72A,H72B), C82(H82A,H82B), C92(H92A,H92B), C102(H10A,H10B), C112(H11C,H11D), C122(H12C,H12D), C13(H13E, H13F), C23(H23S,H23T), C33(H33A,H33B), C43(H43S,H43T), C53(H53S,H53T), C63(H63A,H63B), C73(H73A,H73B), C83(H83A,H83B), C93(H93A,H93B), C103(H10C, H10D), C113(H11E,H11F), C123(H12E,H12F), C14(H14E,H14F), C24(H24B,H24C), C34(H34D,H34E), C44(H44B,H44C), C54(H54D,H54E), C64(H64A,H64B), C74(H74A,H74B), C84(H84A,H84B), C94(H94A,H94B), C104(H10E,H10F), C114(H11G,H11H), C124(H12G, H12H), C15(H15G,H15H), C25(H25B,H25C), C35(H35D,H35E), C45(H45B,H45C), C55(H55A,H55B), C65(H65A,H65B), C75(H75A,H75B), C85(H85A,H85B), C95(H95A,H95B), C105(H10G,H10H), C115(H11I,H11J), C125(H12I,H12J), C16(H16J,H16K), C26(H26A, H26B), C36(H36D,H36E), C46(H46B,H46C), C56(H56A,H56B), C66(H66A,H66B), C76(H76A,H76B), C86(H86A,H86B), C96(H96A,H96B), C106(H10I,H10J), C116(H11K, H11L), C126(H12K,H12L), C17(H17A,H17B), C27(H27A,H27B), C37(H37A,H37B), C47(H47A,H47B), C57(H57A,H57B), C67(H67A,H67B), C77(H77A,H77B), C87(H87A,H87B), C97(H97A,H97B), C107(H10K,H10L), C117(H11M,H11N), C127(H12M,H12N), C1(H1A, H1B), C2(H2A,H2B), C3(H3A,H3C), C4(H4A,H4B), C5(H5A,H5B), C6(H6C,H6D), C7(H7A, H7C), C8(H8A,H8B) 6.d Me refined with riding coordinates: C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F) 6.e Aromatic/amide H refined with riding coordinates: C6A(H6A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C30A(H30A), C32A(H32A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C49A(H49A), C50A(H50A), C52A(H52A), C53A(H53A), C3B(H3B), C6B(H6B), C7B(H7B) 6.f Fitted hexagon refined as free rotating group: C28A(C29A,C30A,C31A,C32A,C33A), C48A(C49A,C50A,C51A,C52A,C53A) ; _shelx_res_file ; TITL aw785 in I2/a CELL 1.54184 22.908 37.122 30.280 90.000 98.54 90.000 ZERR 8.000 0.009 0.014 0.010 0.000 0.04 0.000 LATT 2 SYMM 1/2-X, Y, -Z SFAC C H N O K UNIT 956.8 1313.6 16 255.2 24 acta 134 TEMP -173 L.S. 10 size 0.05 0.07 0.31 BOND $H FMAP 2 PLAN 20 WGHT 0.100000 BASF 0.40666 FVAR 0.95877 0.73190 C1A 1 0.610634 0.497389 0.760196 11.00000 0.15021 0.14625 = 0.10252 0.02162 -0.01287 -0.03619 C2A 1 0.616138 0.536055 0.755208 11.00000 0.13559 0.18263 = 0.07681 0.01685 0.00918 -0.00424 C3A 1 0.583400 0.561392 0.777991 11.00000 0.14830 0.12393 = 0.11058 0.02827 -0.01773 -0.01125 C4A 1 0.539058 0.548218 0.802831 11.00000 0.13968 0.14558 = 0.10061 0.01766 0.01585 -0.02141 C5A 1 0.510450 0.497538 0.847561 11.00000 0.13794 0.13024 = 0.10601 -0.00893 0.02073 -0.02484 C6A 1 0.516132 0.461352 0.860959 11.00000 0.15898 0.12674 = 0.10687 0.01140 0.01114 -0.03572 AFIX 43 H6A 2 0.494429 0.453417 0.883542 11.00000 -1.20000 AFIX 0 C7A 1 0.550986 0.436789 0.843519 11.00000 0.15195 0.13980 = 0.11460 -0.01832 0.04683 -0.00886 C8A 1 0.587548 0.449306 0.812018 11.00000 0.16866 0.12538 = 0.08651 -0.01304 -0.00037 -0.03472 C9A 1 0.583439 0.485076 0.796635 11.00000 0.13511 0.12835 = 0.09217 -0.01166 0.02112 -0.01162 C10A 1 0.543805 0.511487 0.815980 11.00000 0.14454 0.13320 = 0.08919 0.00674 -0.01102 -0.04634 C11A 1 0.492341 0.570180 0.815977 11.00000 0.14214 0.12857 = 0.12464 -0.00997 0.00659 -0.00214 C12A 1 0.469112 0.521737 0.866114 11.00000 0.18829 0.11566 = 0.09618 0.01324 0.02005 -0.02283 N1A 3 0.461005 0.555159 0.847935 11.00000 0.16122 0.13649 = 0.12746 0.01279 0.02529 -0.00972 O1A 4 0.476902 0.599768 0.798329 11.00000 0.17278 0.14628 = 0.15091 0.01599 -0.00154 0.00710 O2A 4 0.439046 0.511697 0.895489 11.00000 0.18863 0.14655 = 0.11949 0.00132 0.02459 -0.00170 C13A 1 0.413678 0.578793 0.863478 11.00000 0.17561 0.16492 = 0.16738 0.01124 0.02927 0.03268 AFIX 23 H13A 2 0.391238 0.591238 0.837412 11.00000 -1.20000 H13B 2 0.385767 0.563488 0.877101 11.00000 -1.20000 AFIX 0 C14A 1 0.440618 0.606570 0.897296 11.00000 0.24061 0.18023 = 0.13929 -0.01331 0.00723 0.08697 AFIX 23 H14A 2 0.462559 0.594051 0.923508 11.00000 -1.20000 H14B 2 0.469082 0.621531 0.883788 11.00000 -1.20000 AFIX 0 C15A 1 0.394667 0.630497 0.912415 11.00000 0.27082 0.18915 = 0.21731 0.04082 0.08850 0.02491 AFIX 23 H15A 2 0.368529 0.615593 0.928258 11.00000 -1.20000 H15B 2 0.370177 0.640851 0.885745 11.00000 -1.20000 AFIX 0 C16A 1 0.418981 0.660834 0.942644 11.00000 0.54617 0.19452 = 0.19666 -0.02165 -0.02906 0.11359 AFIX 33 H16A 2 0.386308 0.674965 0.951212 11.00000 -1.50000 H16B 2 0.443729 0.676363 0.926926 11.00000 -1.50000 H16C 2 0.442740 0.650927 0.969480 11.00000 -1.50000 AFIX 0 C21A 1 0.659951 0.557417 0.736457 11.00000 0.16021 0.19491 = 0.10506 0.01311 0.01390 0.00494 C22A 1 0.707763 0.549313 0.716250 11.00000 0.19441 0.17941 = 0.11852 0.04718 0.01580 -0.02103 AFIX 43 H22A 2 0.715154 0.525090 0.708600 11.00000 -1.20000 AFIX 0 C23A 1 0.746391 0.577206 0.706710 11.00000 0.20448 0.21814 = 0.16699 0.06866 0.02154 -0.01229 AFIX 43 H23A 2 0.779833 0.571767 0.692750 11.00000 -1.20000 AFIX 0 C24A 1 0.734826 0.612818 0.718037 11.00000 0.21180 0.19827 = 0.18180 0.10995 -0.00913 -0.05625 AFIX 43 H24A 2 0.760825 0.631471 0.711846 11.00000 -1.20000 AFIX 0 C25A 1 0.686711 0.621118 0.737856 11.00000 0.17376 0.23678 = 0.15856 0.06171 0.01804 -0.01785 AFIX 43 H25A 2 0.678341 0.645437 0.744415 11.00000 -1.20000 AFIX 0 C26A 1 0.650905 0.594019 0.748079 11.00000 0.14677 0.16693 = 0.11176 0.05071 -0.00400 -0.01722 C27A 1 0.602527 0.597398 0.773203 11.00000 0.19085 0.15167 = 0.12232 0.02021 -0.01108 0.00246 AFIX 66 C28A 1 0.589889 0.629282 0.794522 11.00000 0.21740 0.13269 = 0.15218 0.00696 0.00553 -0.00460 C29A 1 0.601947 0.630178 0.840873 11.00000 0.20497 0.14574 = 0.26748 -0.08135 0.02807 -0.03449 C30A 1 0.592137 0.661557 0.863719 11.00000 0.27295 0.20269 = 0.32462 0.02409 0.02724 0.00898 AFIX 43 H30A 2 0.600378 0.662169 0.895398 11.00000 -1.20000 AFIX 65 C31A 1 0.570271 0.692040 0.840215 11.00000 0.20889 0.19823 = 0.42615 -0.18395 0.03101 -0.02010 dfix 1.5 0.01 c31a c35a c51a c54a C32A 1 0.558213 0.691144 0.793864 11.00000 0.24116 0.15436 = 0.32179 0.00411 -0.03718 0.01813 AFIX 43 H32A 2 0.543268 0.711978 0.777800 11.00000 -1.20000 AFIX 65 C33A 1 0.568022 0.659766 0.771017 11.00000 0.20391 0.15839 = 0.27887 0.03905 0.02548 -0.01845 AFIX 0 C34A 1 0.624719 0.600080 0.872580 11.00000 0.31604 0.17029 = 0.15676 0.03526 -0.01487 0.03417 AFIX 3 H34A 2 0.600725 0.578699 0.863689 11.00000 -1.50000 H34B 2 0.622781 0.605659 0.903970 11.00000 -1.50000 H34C 2 0.665785 0.595402 0.868797 11.00000 -1.50000 AFIX 0 C35A 1 0.564500 0.728671 0.863880 11.00000 0.36969 0.19670 = 0.49129 0.05050 0.08863 0.04387 AFIX 3 H35A 2 0.550199 0.723081 0.892039 11.00000 -1.50000 H35B 2 0.535020 0.743248 0.845020 11.00000 -1.50000 H35C 2 0.601611 0.742136 0.870095 11.00000 -1.50000 AFIX 0 C36A 1 0.550365 0.661229 0.723089 11.00000 0.24702 0.33337 = 0.25457 0.17977 -0.07453 -0.05721 AFIX 3 H36A 2 0.550464 0.635938 0.713825 11.00000 -1.50000 H36B 2 0.579578 0.674669 0.709100 11.00000 -1.50000 H36C 2 0.511085 0.671552 0.713781 11.00000 -1.50000 AFIX 0 C41A 1 0.549968 0.398751 0.858914 11.00000 0.21289 0.11970 = 0.11304 -0.01130 0.04334 -0.04138 AFIX 13 H41A 2 0.525414 0.398951 0.883599 11.00000 -1.20000 AFIX 0 C42A 1 0.609698 0.385543 0.879925 11.00000 0.22695 0.12613 = 0.09717 0.01606 0.02403 -0.00554 C43A 1 0.618392 0.375217 0.923951 11.00000 0.22477 0.10577 = 0.16652 -0.00305 0.05476 -0.00043 AFIX 43 H43A 2 0.587125 0.377604 0.941139 11.00000 -1.20000 AFIX 0 C44A 1 0.672772 0.361204 0.943860 11.00000 0.25498 0.14055 = 0.13861 0.01340 0.01903 0.02497 AFIX 43 H44A 2 0.679073 0.353826 0.974237 11.00000 -1.20000 AFIX 0 C45A 1 0.717366 0.358540 0.917126 11.00000 0.26297 0.13679 = 0.16510 -0.01747 0.07884 0.00566 AFIX 43 H45A 2 0.754956 0.349391 0.929571 11.00000 -1.20000 AFIX 0 C46A 1 0.707969 0.368576 0.874761 11.00000 0.18696 0.16253 = 0.10760 0.00344 0.00299 -0.01404 AFIX 43 H46A 2 0.739296 0.366014 0.857661 11.00000 -1.20000 AFIX 0 C47A 1 0.654936 0.382613 0.853993 11.00000 0.21668 0.12455 = 0.10390 -0.00590 0.03381 -0.02066 AFIX 66 C48A 1 0.518378 0.374644 0.824259 11.00000 0.17153 0.14836 = 0.18809 -0.03072 0.07610 -0.02751 C49A 1 0.483512 0.390644 0.788061 11.00000 0.31096 0.14480 = 0.14695 -0.04964 0.00808 -0.08576 AFIX 43 H49A 2 0.483730 0.416076 0.784592 11.00000 -1.20000 AFIX 65 C50A 1 0.448328 0.369434 0.756939 11.00000 0.44397 0.17314 = 0.29226 -0.03457 0.12886 -0.02272 AFIX 43 H50A 2 0.424499 0.380369 0.732199 11.00000 -1.20000 AFIX 65 C51A 1 0.448010 0.332223 0.762014 11.00000 0.27133 0.22638 = 0.23541 -0.07245 -0.01244 -0.03242 C52A 1 0.482876 0.316223 0.798211 11.00000 0.25832 0.14096 = 0.35586 -0.09241 0.02812 -0.04166 AFIX 43 H52A 2 0.482658 0.290791 0.801680 11.00000 -1.20000 AFIX 65 C53A 1 0.518060 0.337433 0.829334 11.00000 0.19277 0.13159 = 0.37264 -0.04667 0.03102 -0.01841 AFIX 43 H53A 2 0.541890 0.326497 0.854073 11.00000 -1.20000 AFIX 0 C54A 1 0.408055 0.307035 0.728559 11.00000 0.32998 0.28214 = 0.40602 -0.15018 -0.01043 -0.08586 AFIX 3 H54A 2 0.423297 0.282328 0.730476 11.00000 -1.50000 H54B 2 0.406846 0.315993 0.697999 11.00000 -1.50000 H54C 2 0.368151 0.307340 0.736572 11.00000 -1.50000 AFIX 0 C1B 1 0.622252 0.424890 0.788562 11.00000 0.13148 0.14891 = 0.10126 -0.03647 0.00971 -0.03312 C2B 1 0.646514 0.391429 0.809171 11.00000 0.17324 0.11540 = 0.12731 -0.03314 0.03817 -0.01783 C3B 1 0.669495 0.367223 0.779762 11.00000 0.15396 0.13180 = 0.13619 -0.02623 0.00954 -0.02415 AFIX 43 H3B 2 0.686500 0.345388 0.791962 11.00000 -1.20000 AFIX 0 C4B 1 0.668853 0.373291 0.733928 11.00000 0.15551 0.21411 = 0.08313 -0.00557 0.00098 -0.02879 C5B 1 0.660540 0.417347 0.673923 11.00000 0.18005 0.20643 = 0.10163 0.00213 -0.00158 -0.02779 C6B 1 0.647772 0.453463 0.658749 11.00000 0.20150 0.21240 = 0.08858 0.00021 0.02194 -0.03500 AFIX 43 H6B 2 0.648292 0.458818 0.628131 11.00000 -1.20000 AFIX 0 C7B 1 0.634372 0.481629 0.687404 11.00000 0.16664 0.19981 = 0.09211 -0.01400 0.00060 -0.02155 AFIX 43 H7B 2 0.629785 0.505910 0.677591 11.00000 -1.20000 AFIX 0 C8B 1 0.628375 0.471416 0.730815 11.00000 0.14806 0.18427 = 0.06647 -0.01708 0.01733 -0.01259 C9B 1 0.635060 0.435945 0.747956 11.00000 0.16397 0.17171 = 0.07672 -0.00758 0.01205 -0.01603 C10B 1 0.655587 0.408464 0.717281 11.00000 0.14623 0.19733 = 0.10105 0.00967 0.01787 -0.02182 C11B 1 0.690009 0.346037 0.703862 11.00000 0.18619 0.24676 = 0.07761 -0.05554 0.01090 -0.00554 C12B 1 0.676402 0.389460 0.643575 11.00000 0.24719 0.19893 = 0.10302 -0.05732 0.03970 0.01127 N1B 3 0.690116 0.355454 0.663211 11.00000 0.20477 0.22992 = 0.11305 -0.05527 -0.00029 0.02260 O1B 4 0.703616 0.314974 0.719710 11.00000 0.20234 0.21511 = 0.15017 -0.04047 0.01297 -0.00828 O2B 4 0.681375 0.396733 0.604333 11.00000 0.27289 0.35217 = 0.12561 -0.06773 0.03638 0.02196 C13B 1 0.704051 0.327309 0.629520 11.00000 0.33490 0.36018 = 0.13971 -0.07492 0.01672 0.15735 AFIX 3 H13C 2 0.726104 0.306955 0.645194 11.00000 -1.20000 H13D 2 0.730099 0.339230 0.610635 11.00000 -1.20000 AFIX 0 part 1 C14B 1 0.650953 0.313943 0.601078 21.00000 0.33599 0.17054 = 0.09760 -0.03794 -0.03699 0.00775 AFIX 23 H14C 2 0.634655 0.333900 0.581311 21.00000 -1.20000 H14D 2 0.663245 0.294747 0.581710 21.00000 -1.20000 AFIX 0 C15B 1 0.603785 0.299822 0.622858 21.00000 0.32379 0.15103 = 0.18360 -0.01006 0.02165 -0.04336 AFIX 23 H15C 2 0.586154 0.319264 0.638957 21.00000 -1.20000 H15D 2 0.619000 0.280907 0.644608 21.00000 -1.20000 AFIX 0 C16B 1 0.556826 0.283758 0.585577 21.00000 0.47881 0.23563 = 0.23199 0.00521 -0.09806 -0.08529 AFIX 33 H16D 2 0.571487 0.261008 0.575006 21.00000 -1.50000 H16E 2 0.549396 0.300794 0.560652 21.00000 -1.50000 H16F 2 0.520054 0.279365 0.597619 21.00000 -1.50000 AFIX 0 part 2 C14C 1 0.668767 0.322649 0.583909 -21.00000 10.50000 AFIX 23 H14S 2 0.626738 0.328011 0.585268 -21.00000 -1.20000 H14T 2 0.682908 0.339917 0.562940 -21.00000 -1.20000 AFIX 0 C15C 1 0.674214 0.284994 0.566974 -21.00000 0.33256 AFIX 23 H15E 2 0.713979 0.281709 0.558492 -21.00000 -1.20000 H15F 2 0.644794 0.281333 0.539913 -21.00000 -1.20000 AFIX 0 C16C 1 0.664661 0.257203 0.601592 -21.00000 10.47392 AFIX 3 H16G 2 0.629772 0.249844 0.614548 -21.00000 -1.50000 H16H 2 0.697661 0.261437 0.625572 -21.00000 -1.50000 H16I 2 0.675279 0.238122 0.581877 -21.00000 -1.50000 AFIX 0 part 0 dfix 2.5 c14b c16b c13b c15b c13b c15c c14c c16c dfix 1.5 0.01 c14b c15b c15b c16b c13b c14b c13b c14c c14c c15c c15c c16c eadp k1 o11 K1 5 0.750000 0.250000 0.750000 10.50000 0.23012 0.19001 = 0.16585 -0.04835 0.02704 -0.00753 O11 4 0.848336 0.273917 0.808235 11.00000 0.23012 0.19001 = 0.16585 -0.04835 0.02704 -0.00753 dfix 1.42 0.005 o11 c11x o21 c21x dfix 1.5 0.005 c11x c21x part 3 C11 1 0.840275 0.297702 0.841963 21.00000 0.42767 0.20524 = 0.15821 -0.09624 0.05961 -0.05797 AFIX 23 H11A 2 0.829553 0.321806 0.829296 21.00000 -1.20000 H11B 2 0.877179 0.299960 0.863400 21.00000 -1.20000 AFIX 0 C21 1 0.790059 0.282891 0.865964 21.00000 0.28034 0.22900 = 0.20469 -0.02107 -0.15239 0.05671 AFIX 23 H21A 2 0.800566 0.258709 0.878472 21.00000 -1.20000 H21B 2 0.783501 0.299110 0.890713 21.00000 -1.20000 AFIX 0 part 4 C11X 1 0.843196 0.267064 0.853719 -21.00000 0.55788 AFIX 23 H11S 2 0.873767 0.281331 0.872644 -21.00000 -1.20000 H11T 2 0.852164 0.241309 0.859919 -21.00000 -1.20000 AFIX 0 C21X 1 0.784607 0.275289 0.867895 -21.00000 0.55788 AFIX 23 H21C 2 0.774174 0.255161 0.886700 -21.00000 -1.20000 H21D 2 0.789015 0.297161 0.886804 -21.00000 -1.20000 AFIX 0 eadp c11x c21x part 0 O21 4 0.736859 0.280839 0.832897 11.00000 0.32208 0.18358 = 0.18366 -0.02706 0.07172 0.02801 C31 1 0.687613 0.267557 0.850876 11.00000 0.31971 0.15673 = 0.25378 -0.03088 0.09154 0.02608 AFIX 23 H31A 2 0.682852 0.281399 0.878059 11.00000 -1.20000 H31B 2 0.694465 0.242018 0.859544 11.00000 -1.20000 AFIX 0 C41 1 0.632572 0.270485 0.817899 11.00000 0.29543 0.16888 = 0.26154 -0.10599 0.11966 -0.02093 AFIX 23 H41S 2 0.597557 0.264494 0.832098 11.00000 -1.20000 H41T 2 0.627896 0.295221 0.805666 11.00000 -1.20000 AFIX 0 O31 4 0.639327 0.244844 0.782821 11.00000 0.26105 0.22274 = 0.22365 0.00038 0.05321 0.01109 C51 1 0.594937 0.248188 0.745730 11.00000 0.33289 0.23150 = 0.25449 -0.03348 0.02831 0.05336 AFIX 23 H51A 2 0.596873 0.272457 0.732470 11.00000 -1.20000 H51B 2 0.555768 0.245469 0.755440 11.00000 -1.20000 AFIX 0 C61 1 0.601982 0.220895 0.712269 11.00000 0.25808 0.35328 = 0.24865 -0.06128 0.09102 -0.00268 AFIX 23 H61A 2 0.604517 0.196898 0.726692 11.00000 -1.20000 H61B 2 0.566543 0.221027 0.689158 11.00000 -1.20000 AFIX 0 dfix 1.42 0.01 o11 c11 c21 o21 o21 c31 o31 c51 dfix 1.5 0.01 c11 c21 c31 c41 c51 c61 dfix 2.5 o11 c21 c11 o21 dfix 3.65 k1 c51 k1 c21x k2 c22 K2 5 0.363291 0.470664 0.925039 11.00000 0.14138 0.15142 = 0.12439 0.00681 0.00747 0.00561 O12 4 0.314442 0.426382 0.856320 11.00000 0.35795 0.42176 = 0.25016 -0.10940 0.05425 -0.17042 C12 1 0.273932 0.441021 0.823228 11.00000 0.38503 0.58402 = 0.30683 -0.10577 -0.09889 0.27005 AFIX 23 H12A 2 0.246787 0.421818 0.810064 11.00000 -1.20000 H12B 2 0.294896 0.450480 0.799345 11.00000 -1.20000 AFIX 0 C22 1 0.239008 0.470334 0.839297 11.00000 0.24195 0.28464 = 0.22177 -0.06670 -0.00249 -0.08609 AFIX 23 H22S 2 0.217601 0.482751 0.812794 11.00000 -1.20000 H22T 2 0.208904 0.459175 0.855269 11.00000 -1.20000 AFIX 0 O22 4 0.268190 0.496342 0.867054 11.00000 0.18836 0.35858 = 0.30806 0.15051 -0.02627 -0.02868 C32 1 0.227018 0.521392 0.876628 11.00000 0.14972 0.28372 = 0.33416 0.05605 -0.05453 0.03875 AFIX 23 H32S 2 0.193587 0.509420 0.887971 11.00000 -1.20000 H32T 2 0.211600 0.535619 0.849762 11.00000 -1.20000 AFIX 0 C42 1 0.261278 0.545313 0.912475 11.00000 0.18854 0.33816 = 0.23512 0.12747 0.02110 0.04235 AFIX 23 H42A 2 0.289354 0.559737 0.897880 11.00000 -1.20000 H42B 2 0.232749 0.562439 0.922407 11.00000 -1.20000 AFIX 0 O32 4 0.292606 0.530255 0.950111 11.00000 0.28746 0.22655 = 0.38753 0.12175 0.17984 0.06783 C52 1 0.328644 0.553313 0.979344 11.00000 0.45420 0.37581 = 0.16976 0.03425 -0.00451 -0.25951 AFIX 23 H52S 2 0.306124 0.574927 0.985924 11.00000 -1.20000 H52T 2 0.363099 0.561200 0.965580 11.00000 -1.20000 AFIX 0 C62 1 0.348455 0.533088 1.020794 11.00000 0.40657 0.37681 = 0.31457 0.05219 0.08495 0.11112 AFIX 23 H62A 2 0.367572 0.549500 1.044379 11.00000 -1.20000 H62B 2 0.314451 0.521322 1.031592 11.00000 -1.20000 AFIX 0 O42 4 0.389208 0.506892 1.010367 11.00000 0.35395 0.35359 = 0.15987 0.04180 0.01491 -0.01501 C72 1 0.411155 0.481819 1.043951 11.00000 0.56922 0.31055 = 0.36754 -0.15845 -0.14031 0.15738 AFIX 23 H72A 2 0.378139 0.467295 1.052147 11.00000 -1.20000 H72B 2 0.429789 0.494851 1.070931 11.00000 -1.20000 AFIX 0 eadp c72 c82 C82 1 0.455884 0.457303 1.027582 11.00000 0.56922 0.31055 = 0.36754 -0.15845 -0.14031 0.15738 AFIX 23 H82A 2 0.484061 0.472197 1.013685 11.00000 -1.20000 H82B 2 0.478448 0.444849 1.053588 11.00000 -1.20000 AFIX 0 O52 4 0.431622 0.431513 0.996823 11.00000 0.52929 0.35499 = 0.19713 0.03037 -0.02665 0.07102 C92 1 0.476237 0.410284 0.980863 11.00000 0.34426 0.23860 = 0.56221 -0.12165 0.23876 0.00074 AFIX 23 H92A 2 0.502496 0.398347 1.005465 11.00000 -1.20000 H92B 2 0.500092 0.424554 0.962463 11.00000 -1.20000 AFIX 0 C102 1 0.435686 0.383494 0.952891 11.00000 0.28399 0.18921 = 0.39806 0.08047 0.07422 0.07112 AFIX 23 H10A 2 0.458410 0.362087 0.945896 11.00000 -1.20000 H10B 2 0.403943 0.375484 0.969536 11.00000 -1.20000 AFIX 0 O62 4 0.411316 0.401111 0.913269 11.00000 0.31063 0.24052 = 0.37669 0.06616 0.19659 0.07555 C112 1 0.381519 0.379146 0.878512 11.00000 0.40003 0.30549 = 0.66833 -0.30896 0.27424 -0.18887 AFIX 23 H11C 2 0.349834 0.365352 0.889819 11.00000 -1.20000 H11D 2 0.409641 0.361759 0.868558 11.00000 -1.20000 AFIX 0 C122 1 0.355174 0.402362 0.839550 11.00000 0.52490 0.29644 = 0.75910 -0.26758 -0.05104 -0.02869 AFIX 23 H12C 2 0.386486 0.416167 0.827780 11.00000 -1.20000 H12D 2 0.334402 0.387238 0.815224 11.00000 -1.20000 AFIX 0 dfix 1.42 0.008 o12 c12 c22 o22 o22 c32 c42 o32 o32 c52 c62 o42 o42 c72 dfix 1.42 0.008 c82 o52 o52 c92 c102 o62 o62 c112 c122 o12 dfix 1.5 0.01 c12 c22 c32 c42 c52 c62 c72 c82 c92 c102 c112 c122 dfix 2.45 c92 o62 c112 o12 c62 c72 o42 c82 c72 o52 c12 c122 same 0.01 k2 > c122 same 0.01 k3 > c123 same 0.01 k4 > c124 K3 5 0.452712 0.578203 0.711518 11.00000 0.21664 0.26071 = 0.13620 0.02969 0.02412 0.04418 O13 4 0.351487 0.560433 0.749697 11.00000 0.18281 0.23490 = 0.19712 0.02243 0.00384 0.03553 C13 1 0.305984 0.585209 0.747649 11.00000 0.24787 0.22696 = 0.19709 0.01907 0.00815 -0.02277 AFIX 23 H13E 2 0.282402 0.580445 0.771899 11.00000 -1.20000 H13F 2 0.279669 0.582925 0.718741 11.00000 -1.20000 AFIX 0 C23 1 0.330752 0.622029 0.752312 11.00000 0.24482 0.39741 = 0.16929 0.07889 0.08842 0.09893 AFIX 23 H23S 2 0.297943 0.639470 0.751667 11.00000 -1.20000 H23T 2 0.355892 0.624151 0.781753 11.00000 -1.20000 AFIX 0 O23 4 0.364691 0.631304 0.718489 11.00000 0.28265 0.41740 = 0.20467 0.06863 0.04958 0.18066 C33 1 0.338084 0.655205 0.688280 11.00000 0.25482 0.73070 = 0.25994 0.13126 0.09813 0.05892 AFIX 23 H33A 2 0.325268 0.676907 0.703248 11.00000 -1.20000 H33B 2 0.303376 0.644280 0.669708 11.00000 -1.20000 AFIX 0 C43 1 0.385051 0.664318 0.660662 11.00000 0.32498 0.24537 = 0.31241 -0.06347 0.07099 0.05835 AFIX 23 H43S 2 0.366272 0.678589 0.634773 11.00000 -1.20000 H43T 2 0.413742 0.680353 0.678778 11.00000 -1.20000 AFIX 0 O33 4 0.416722 0.636955 0.644335 11.00000 0.47940 0.24344 = 0.28946 0.04348 0.20644 0.01893 eadp c53 c63 C53 1 0.460731 0.648034 0.619936 11.00000 0.50247 0.76312 = 0.22411 0.12230 0.15125 0.06997 AFIX 23 H53S 2 0.494915 0.658138 0.639946 11.00000 -1.20000 H53T 2 0.445434 0.666503 0.597595 11.00000 -1.20000 AFIX 0 C63 1 0.477882 0.614580 0.597521 11.00000 0.50247 0.76312 = 0.22411 0.12230 0.15125 0.06997 AFIX 23 H63A 2 0.442500 0.601624 0.582777 11.00000 -1.20000 H63B 2 0.503490 0.620406 0.574885 11.00000 -1.20000 AFIX 0 O43 4 0.508313 0.593957 0.631915 11.00000 0.32858 0.63061 = 0.24358 0.15805 0.13582 0.25402 C73 1 0.545547 0.564300 0.625802 11.00000 0.31291 1.35327 = 0.25179 0.34357 0.17195 0.33524 AFIX 23 H73A 2 0.576837 0.562153 0.651990 11.00000 -1.20000 H73B 2 0.564770 0.568428 0.599039 11.00000 -1.20000 AFIX 0 C83 1 0.510393 0.530085 0.620200 11.00000 0.32507 0.84854 = 0.33741 -0.09999 0.14128 0.26650 AFIX 23 H83A 2 0.475362 0.533856 0.597273 11.00000 -1.20000 H83B 2 0.534753 0.510959 0.609262 11.00000 -1.20000 AFIX 0 O53 4 0.491696 0.518474 0.659848 11.00000 0.21067 0.48173 = 0.15898 -0.01324 0.00261 0.12400 C93 1 0.465083 0.484324 0.655310 11.00000 0.36498 0.32332 = 0.45372 -0.00549 0.17551 0.01591 AFIX 23 H93A 2 0.492403 0.465369 0.647836 11.00000 -1.20000 H93B 2 0.428454 0.484148 0.633365 11.00000 -1.20000 AFIX 0 C103 1 0.453147 0.481754 0.702653 11.00000 0.19900 0.21228 = 0.30317 -0.04914 -0.05507 0.06800 AFIX 23 H10C 2 0.444298 0.456485 0.709750 11.00000 -1.20000 H10D 2 0.488416 0.489555 0.723385 11.00000 -1.20000 AFIX 0 O63 4 0.403082 0.504701 0.708057 11.00000 0.20914 0.25614 = 0.19060 -0.02389 -0.05195 0.01318 C113 1 0.374922 0.497535 0.746263 11.00000 0.31314 0.25768 = 0.16830 -0.00726 0.01344 -0.04897 AFIX 23 H11E 2 0.404156 0.499043 0.773779 11.00000 -1.20000 H11F 2 0.358024 0.472941 0.744225 11.00000 -1.20000 AFIX 0 C123 1 0.326835 0.524726 0.748040 11.00000 0.28217 0.31027 = 0.23898 -0.09186 0.09004 -0.11700 AFIX 23 H12E 2 0.296497 0.522255 0.721295 11.00000 -1.20000 H12F 2 0.307705 0.520456 0.774817 11.00000 -1.20000 AFIX 0 dfix 1.42 0.01 o13 c13 c23 o23 o23 c33 c43 o33 o33 c53 c63 o43 o43 c73 c83 o53 dfix 1.42 0.01 o53 c93 c103 o63 o63 c113 c123 o13 dfix 1.5 0.01 c13 c23 c33 c43 c53 c63 c73 c83 c93 c103 c113 c123 dfix 2.45 c63 c73 part -5 K4 5 0.699810 0.454187 0.531177 10.50000 0.25362 0.50094 = 0.20414 -0.07660 0.00930 0.02551 O14 4 0.646274 0.521886 0.521771 10.50000 0.64331 C14 1 0.651516 0.541164 0.562379 10.50000 0.30997 AFIX 23 H14E 2 0.626850 0.529515 0.582509 10.50000 -1.20000 H14F 2 0.636827 0.566038 0.556455 10.50000 -1.20000 AFIX 0 C24 1 0.713649 0.542351 0.584525 10.50000 0.23153 AFIX 23 H24B 2 0.736427 0.557237 0.565978 10.50000 -1.20000 H24C 2 0.714739 0.554776 0.613566 10.50000 -1.20000 AFIX 0 O24 4 0.742775 0.508734 0.592380 10.50000 0.31859 C34 1 0.803131 0.514814 0.608080 10.50000 0.33841 AFIX 23 H34D 2 0.807987 0.528587 0.636387 10.50000 -1.20000 H34E 2 0.821790 0.528452 0.585793 10.50000 -1.20000 AFIX 0 eadp c34 c44 C44 1 0.830128 0.478214 0.615256 10.50000 0.33841 AFIX 23 H44B 2 0.873324 0.481524 0.622955 10.50000 -1.20000 H44C 2 0.816097 0.467710 0.641838 10.50000 -1.20000 AFIX 0 O34 4 0.820644 0.452566 0.581151 10.50000 0.28372 C54 1 0.841991 0.417359 0.589230 10.50000 0.29806 AFIX 23 H54D 2 0.815818 0.403667 0.606384 10.50000 -1.20000 H54E 2 0.882150 0.417870 0.606621 10.50000 -1.20000 AFIX 0 C64 1 0.843227 0.400145 0.544801 10.50000 0.23007 AFIX 23 H64A 2 0.869424 0.414084 0.527926 10.50000 -1.20000 H64B 2 0.859231 0.375411 0.549073 10.50000 -1.20000 AFIX 0 O44 4 0.785716 0.398855 0.520260 10.50000 0.48185 C74 1 0.771656 0.382906 0.477623 10.50000 10.44046 AFIX 23 H74A 2 0.785597 0.357634 0.479676 10.50000 -1.20000 H74B 2 0.794125 0.395610 0.456827 10.50000 -1.20000 AFIX 0 C84 1 0.707595 0.382906 0.457581 10.50000 10.40000 AFIX 23 H84A 2 0.701445 0.367130 0.430934 10.50000 -1.20000 H84B 2 0.683307 0.373609 0.479528 10.50000 -1.20000 AFIX 0 O54 4 0.690487 0.418890 0.445308 10.50000 0.36475 C94 1 0.718829 0.436346 0.412697 10.50000 0.37609 AFIX 23 H94A 2 0.706322 0.425619 0.382858 10.50000 -1.20000 H94B 2 0.762243 0.434171 0.420192 10.50000 -1.20000 AFIX 0 C104 1 0.700367 0.474983 0.413239 10.50000 0.43344 AFIX 23 H10E 2 0.736736 0.489472 0.420938 10.50000 -1.20000 H10F 2 0.683427 0.481458 0.382262 10.50000 -1.20000 AFIX 0 O64 4 0.659757 0.486794 0.441396 10.50000 0.47171 C114 1 0.640518 0.523135 0.439469 10.50000 0.36351 AFIX 23 H11G 2 0.598083 0.523568 0.426907 10.50000 -1.20000 H11H 2 0.662019 0.536241 0.418388 10.50000 -1.20000 AFIX 0 C124 1 0.648420 0.543234 0.482748 10.50000 10.48900 AFIX 23 H12G 2 0.686967 0.555774 0.486120 10.50000 -1.20000 H12H 2 0.617340 0.561916 0.481186 10.50000 -1.20000 AFIX 0 dfix 1.42 0.005 o14 c14 c24 o24 o24 c34 c44 o34 o34 c54 c64 o44 o44 c74 dfix 1.42 0.005 o14 c124 c114 o64 o64 c104 c84 o54 o54 c94 dfix 1.5 0.005 c74 c84 c14 c24 c34 c44 c54 c64 c74 c84 c94 c104 c114 c124 dfix 2.5 o14 c24 c14 o24 c24 c34 o24 c44 c34 o34 c44 c54 o34 c64 c54 o44 dfix 2.5 c64 c74 c104 c114 o64 c124 c114 o14 c124 c14 o44 c84 c84 c94 part 6 O15 4 0.391951 0.239709 0.845849 10.50000 0.49733 dfix 2.5 c64 c74 c104 c114 o64 c124 c114 o14 c124 c14 o44 c84 c84 c94 C15 1 0.431417 0.243226 0.886520 10.50000 0.72966 AFIX 23 H15G 2 0.423664 0.222577 0.905510 10.50000 -1.20000 H15H 2 0.419357 0.265152 0.901442 10.50000 -1.20000 AFIX 0 C25 1 0.496900 0.245379 0.888281 10.50000 0.41279 AFIX 23 H25B 2 0.507514 0.227741 0.866273 10.50000 -1.20000 H25C 2 0.505492 0.269537 0.876979 10.50000 -1.20000 AFIX 0 O25 4 0.537013 0.239947 0.928153 10.50000 0.56964 C35 1 0.555213 0.270164 0.955237 10.50000 0.51788 AFIX 23 H35D 2 0.570128 0.289102 0.936778 10.50000 -1.20000 H35E 2 0.587865 0.263049 0.978808 10.50000 -1.20000 AFIX 0 C45 1 0.505335 0.284896 0.976409 10.50000 0.43659 AFIX 23 H45B 2 0.515149 0.278498 1.008391 10.50000 -1.20000 H45C 2 0.509756 0.311381 0.974969 10.50000 -1.20000 AFIX 0 O35 4 0.444271 0.278802 0.965989 10.50000 0.50525 C55 1 0.400819 0.284820 0.993765 10.50000 0.31281 AFIX 23 H55A 2 0.417879 0.301267 1.018031 10.50000 -1.20000 H55B 2 0.393162 0.261563 1.007843 10.50000 -1.20000 AFIX 0 C65 1 0.342965 0.299952 0.973427 10.50000 0.32318 AFIX 23 H65A 2 0.323677 0.305258 0.999868 10.50000 -1.20000 H65B 2 0.354079 0.323785 0.962588 10.50000 -1.20000 AFIX 0 O45 4 0.294787 0.289929 0.941010 10.50000 0.45569 C75 1 0.262827 0.318064 0.915423 10.50000 0.34993 AFIX 23 H75A 2 0.290878 0.334124 0.903054 10.50000 -1.20000 H75B 2 0.241104 0.332615 0.935042 10.50000 -1.20000 AFIX 0 C85 1 0.220290 0.302489 0.878169 10.50000 0.42675 AFIX 23 H85A 2 0.220611 0.275995 0.881930 10.50000 -1.20000 H85B 2 0.180288 0.310966 0.881755 10.50000 -1.20000 AFIX 0 O55 4 0.229001 0.309993 0.833731 10.50000 10.50000 C95 1 0.283237 0.301704 0.818277 10.50000 10.50000 AFIX 23 H95A 2 0.315673 0.307488 0.842653 10.50000 -1.20000 H95B 2 0.287228 0.318186 0.793196 10.50000 -1.20000 AFIX 0 C105 1 0.293020 0.264098 0.802939 10.50000 0.30046 AFIX 23 H10G 2 0.290896 0.264552 0.770049 10.50000 -1.20000 H10H 2 0.333673 0.256855 0.815574 10.50000 -1.20000 AFIX 0 O65 4 0.253790 0.236987 0.813897 10.50000 0.66209 C115 1 0.281264 0.210674 0.844404 10.50000 0.48906 AFIX 23 H11I 2 0.266903 0.186275 0.835123 10.50000 -1.20000 H11J 2 0.272061 0.215393 0.874804 10.50000 -1.20000 AFIX 0 C125 1 0.346785 0.213332 0.843954 10.50000 0.33500 AFIX 23 H12I 2 0.362699 0.196950 0.868629 10.50000 -1.20000 H12J 2 0.351509 0.199997 0.816391 10.50000 -1.20000 AFIX 0 dfix 1.42 0.01 o15 c15 c25 o25 o25 c35 c45 o35 o35 c55 c65 o45 o45 c75 dfix 1.42 0.01 c85 o55 o55 c95 c105 o65 o65 c115 c125 o15 dfix 1.5 0.01 c15 c25 c35 c45 c55 c65 c75 c85 c95 c105 c115 c125 dfix 2.5 o15 c25 c15 o25 c25 c35 o25 c45 c35 o35 c45 c55 o35 c65 c55 o45 dfix 2.5 c65 c75 o45 c85 c75 o55 c85 c95 o55 c105 c95 o65 c105 c115 o65 c125 same 0.001 o15 > c125 same 0.001 o16 > c126 same 0.001 o17 > c127 part 7 O16 4 0.567560 0.436885 0.542780 10.50000 10.70801 C16 1 0.573216 0.406283 0.571298 10.50000 10.83560 AFIX 23 H16J 2 0.601544 0.412945 0.597998 10.50000 -1.20000 H16K 2 0.592448 0.387255 0.555632 10.50000 -1.20000 AFIX 0 C26 1 0.521664 0.389033 0.587965 10.50000 0.28501 AFIX 23 H26A 2 0.485790 0.400568 0.571743 10.50000 -1.20000 H26B 2 0.520852 0.363600 0.578054 10.50000 -1.20000 AFIX 0 O26 4 0.514875 0.388624 0.633789 10.50000 10.90000 C36 1 0.477880 0.362145 0.648748 10.50000 0.43857 AFIX 23 H36D 2 0.476725 0.365552 0.681034 10.50000 -1.20000 H36E 2 0.494306 0.337929 0.644546 10.50000 -1.20000 AFIX 0 C46 1 0.416632 0.364420 0.623742 10.50000 0.30146 AFIX 23 H46B 2 0.391284 0.353881 0.644184 10.50000 -1.20000 H46C 2 0.407426 0.390489 0.622372 10.50000 -1.20000 AFIX 0 O36 4 0.393299 0.351145 0.581280 10.50000 0.85509 C56 1 0.335547 0.356181 0.558254 10.50000 10.90000 AFIX 23 H56A 2 0.311205 0.366310 0.579667 10.50000 -1.20000 H56B 2 0.319183 0.332138 0.549328 10.50000 -1.20000 AFIX 0 C66 1 0.327463 0.379488 0.517868 10.50000 10.90000 AFIX 23 H66A 2 0.360820 0.372227 0.502461 10.50000 -1.20000 H66B 2 0.292026 0.368983 0.499739 10.50000 -1.20000 AFIX 0 O46 4 0.321526 0.416604 0.507690 10.50000 10.90000 C76 1 0.333657 0.441750 0.543857 10.50000 10.90000 AFIX 23 H76A 2 0.374460 0.450967 0.545378 10.50000 -1.20000 H76B 2 0.330453 0.429436 0.572399 10.50000 -1.20000 AFIX 0 C86 1 0.291144 0.472477 0.537428 10.50000 10.90000 AFIX 23 H86A 2 0.252927 0.463874 0.544974 10.50000 -1.20000 H86B 2 0.305703 0.491371 0.559405 10.50000 -1.20000 AFIX 0 O56 4 0.280129 0.488879 0.494729 10.50000 10.90000 C96 1 0.313274 0.479316 0.460209 10.50000 10.93044 AFIX 23 H96A 2 0.294067 0.490753 0.432247 10.50000 -1.20000 H96B 2 0.309777 0.452930 0.455848 10.50000 -1.20000 AFIX 0 C106 1 0.377598 0.488659 0.465856 10.50000 10.90992 AFIX 23 H10I 2 0.392312 0.483101 0.437487 10.50000 -1.20000 H10J 2 0.381374 0.515001 0.470532 10.50000 -1.20000 AFIX 0 O66 4 0.415323 0.471370 0.501017 10.50000 10.96588 C116 1 0.476433 0.478447 0.500907 10.50000 10.90000 AFIX 23 H11K 2 0.488452 0.500489 0.518316 10.50000 -1.20000 H11L 2 0.484432 0.481997 0.469959 10.50000 -1.20000 AFIX 0 C126 1 0.510056 0.446331 0.521738 10.50000 0.52351 AFIX 23 H12K 2 0.485277 0.438537 0.544133 10.50000 -1.20000 H12L 2 0.502687 0.428190 0.497587 10.50000 -1.20000 AFIX 0 dfix 1.42 0.005 o16 c16 c26 o26 o26 c36 c46 o36 o36 c56 c66 o46 o46 c76 dfix 1.42 0.005 c86 o56 o56 c96 c106 o66 o66 c116 c126 o16 dfix 1.50 0.005 c16 c26 c36 c46 c56 c66 c76 c86 c96 c106 c116 c126 part -8 O17 4 0.338858 0.374105 0.612341 10.50000 10.83004 C17 1 0.387491 0.396081 0.605433 10.50000 10.90000 AFIX 23 H17A 2 0.373646 0.421346 0.605395 10.50000 -1.20000 H17B 2 0.395510 0.390953 0.574815 10.50000 -1.20000 AFIX 0 C27 1 0.445705 0.394872 0.635210 10.50000 0.28342 AFIX 23 H27A 2 0.446395 0.415611 0.655836 10.50000 -1.20000 H27B 2 0.445465 0.372890 0.653695 10.50000 -1.20000 AFIX 0 O27 4 0.500431 0.395151 0.618554 10.50000 10.70000 C37 1 0.509212 0.421068 0.585891 10.50000 0.31012 AFIX 23 H37A 2 0.531094 0.441892 0.600565 10.50000 -1.20000 H37B 2 0.470447 0.429820 0.570919 10.50000 -1.20000 AFIX 0 C47 1 0.542989 0.405498 0.551843 10.50000 0.32625 AFIX 23 H47A 2 0.564334 0.426214 0.541244 10.50000 -1.20000 H47B 2 0.573623 0.390226 0.569182 10.50000 -1.20000 AFIX 0 O37 4 0.523199 0.385445 0.513117 10.50000 0.44143 C57 1 0.503104 0.349408 0.510715 10.50000 10.99277 AFIX 23 H57A 2 0.506454 0.340066 0.541611 10.50000 -1.20000 H57B 2 0.530564 0.335190 0.495277 10.50000 -1.20000 AFIX 0 C67 1 0.442119 0.341966 0.488194 10.50000 0.38932 AFIX 23 H67A 2 0.428273 0.323398 0.507697 10.50000 -1.20000 H67B 2 0.420705 0.364170 0.494231 10.50000 -1.20000 AFIX 0 O47 4 0.413753 0.331835 0.445318 10.50000 0.49654 C77 1 0.387434 0.359738 0.416156 10.50000 0.51694 AFIX 23 H77A 2 0.401446 0.357744 0.386858 10.50000 -1.20000 H77B 2 0.399549 0.383573 0.429047 10.50000 -1.20000 AFIX 0 C87 1 0.321701 0.356747 0.409864 10.50000 10.90000 AFIX 23 H87A 2 0.306019 0.378919 0.421976 10.50000 -1.20000 H87B 2 0.307440 0.356407 0.377359 10.50000 -1.20000 AFIX 0 O57 4 0.296440 0.326849 0.429169 10.50000 10.88457 C97 1 0.322684 0.312198 0.470934 10.50000 10.91589 AFIX 23 H97A 2 0.356370 0.327838 0.482852 10.50000 -1.20000 H97B 2 0.339166 0.288326 0.465015 10.50000 -1.20000 AFIX 0 C107 1 0.285167 0.307475 0.507070 10.50000 10.80757 AFIX 23 H10K 2 0.271325 0.331579 0.514922 10.50000 -1.20000 H10L 2 0.249840 0.293387 0.494608 10.50000 -1.20000 AFIX 0 O67 4 0.311452 0.290397 0.547131 10.50000 10.98159 C117 1 0.296809 0.306764 0.586622 10.50000 10.97923 AFIX 23 H11M 2 0.300874 0.289126 0.611412 10.50000 -1.20000 H11N 2 0.255572 0.315582 0.581476 10.50000 -1.20000 AFIX 0 C127 1 0.338878 0.337716 0.597949 10.50000 10.97480 AFIX 23 H12M 2 0.369413 0.326825 0.620583 10.50000 -1.20000 H12N 2 0.357771 0.339612 0.570682 10.50000 -1.20000 AFIX 0 dfix 1.42 0.01 o17 c17 c27 o27 o27 c37 c47 o37 o37 c57 c67 o47 o47 c77 dfix 1.42 0.01 c87 o57 o57 c97 c107 o67 o67 c117 c127 o17 dfix 1.5 0.01 c17 c27 c37 c47 c57 c67 c77 c87 c97 c107 c117 c127 dfix 2.5 c67 c77 o57 c107 dfix 5 c67 c117 part -9 eadp o1 > c4 O1 4 0.291238 0.438229 0.985620 10.50000 0.36868 C1 1 0.245399 0.415427 0.964819 10.50000 0.36868 AFIX 23 H1A 2 0.262605 0.396650 0.947431 10.50000 -1.20000 H1B 2 0.217467 0.429807 0.943753 10.50000 -1.20000 AFIX 0 C2 1 0.212265 0.397587 0.998343 10.50000 0.36868 AFIX 23 H2A 2 0.169675 0.395573 0.986661 10.50000 -1.20000 H2B 2 0.228216 0.373279 1.006339 10.50000 -1.20000 AFIX 0 C3 1 0.222569 0.422625 1.037764 10.50000 0.36868 AFIX 23 H3A 2 0.185266 0.433668 1.043908 10.50000 -1.20000 H3C 2 0.241934 0.410103 1.064908 10.50000 -1.20000 AFIX 0 C4 1 0.262739 0.450102 1.021709 10.50000 0.36868 AFIX 23 H4A 2 0.239439 0.471961 1.012240 10.50000 -1.20000 H4B 2 0.293281 0.456933 1.046973 10.50000 -1.20000 AFIX 0 dfix 2.1 h4b h72a part 0 dfix 1.42 0.003 o1 c1 o1 c4 o2 c5 o2 c8 dfix 1.5 0.003 c1 c2 c2 c3 c3 c4 c5 c6 c6 c7 c7 c8 dfix 2.5 o1 c2 c1 c3 c2 c4 c3 o1 o2 c6 c5 c7 c6 c8 c7 o2 part -10 eadp o2 > c8 O2 4 0.715031 0.228324 0.492917 10.40000 0.35271 C5 1 0.753018 0.258527 0.492108 10.40000 0.35271 AFIX 23 H5A 2 0.780529 0.254096 0.470383 10.40000 -1.20000 H5B 2 0.776733 0.261690 0.521959 10.40000 -1.20000 AFIX 0 C6 1 0.718363 0.292345 0.479375 10.40000 0.35271 AFIX 23 H6C 2 0.733152 0.304638 0.454215 10.40000 -1.20000 H6D 2 0.721206 0.309144 0.505000 10.40000 -1.20000 AFIX 0 C7 1 0.655671 0.279958 0.465900 10.40000 0.35271 AFIX 23 H7A 2 0.628655 0.292802 0.483174 10.40000 -1.20000 H7C 2 0.642601 0.284164 0.433662 10.40000 -1.20000 AFIX 0 C8 1 0.657106 0.240464 0.476318 10.40000 0.35271 AFIX 23 H8A 2 0.630850 0.235531 0.498795 10.40000 -1.20000 H8B 2 0.641875 0.226846 0.448909 10.40000 -1.20000 AFIX 0 hklf 5 REM aw785 in I2/a REM R1 = 0.1914 for 14769 Fo > 4sig(Fo) and 0.3549 for all 58969 data REM 1318 parameters refined using 518 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.612, deepest hole -0.465, 1-sigma level 0.098 Q1 1 0.2500 0.5027 0.5000 10.50000 0.05 0.61 Q2 1 0.4339 0.4723 1.0001 11.00000 0.05 0.58 Q3 1 0.2822 0.3101 0.8771 11.00000 0.05 0.54 Q4 1 0.3168 0.4341 0.4423 11.00000 0.05 0.54 Q5 1 0.5034 0.2640 0.9267 11.00000 0.05 0.52 Q6 1 0.3653 0.2992 1.0087 11.00000 0.05 0.44 Q7 1 0.6085 0.2486 0.9589 11.00000 0.05 0.44 Q8 1 0.4735 0.3745 0.4959 11.00000 0.05 0.41 Q9 1 0.4119 0.3106 0.4981 11.00000 0.05 0.39 Q10 1 0.7763 0.2301 0.7919 11.00000 0.05 0.39 Q11 1 0.6801 0.2470 0.4828 11.00000 0.05 0.38 Q12 1 0.2639 0.5109 0.9095 11.00000 0.05 0.38 Q13 1 0.3001 0.3071 0.9585 11.00000 0.05 0.37 Q14 1 0.2931 0.3187 0.9333 11.00000 0.05 0.36 Q15 1 0.2993 0.5500 0.9375 11.00000 0.05 0.36 Q16 1 0.3482 0.4006 0.8852 11.00000 0.05 0.36 Q17 1 0.7011 0.4939 0.3926 11.00000 0.05 0.36 Q18 1 0.2195 0.2670 0.8231 11.00000 0.05 0.34 Q19 1 0.2406 0.2835 0.8576 11.00000 0.05 0.33 Q20 1 0.8032 0.2782 0.8683 11.00000 0.05 0.33 ; _shelx_res_checksum 50439 _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 ; _oxdiff_exptl_absorpt_empirical_full_max 2.187 _oxdiff_exptl_absorpt_empirical_full_min 0.455 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.6106(4) 0.4974(4) 0.7602(4) 0.136(3) Uani 1 1 d . . . . . C2A C 0.6161(6) 0.5361(5) 0.7552(3) 0.132(3) Uani 1 1 d . . . . . C3A C 0.5834(6) 0.5614(4) 0.7780(4) 0.131(3) Uani 1 1 d . . . . . C4A C 0.5391(5) 0.5482(4) 0.8028(3) 0.129(3) Uani 1 1 d . . . . . C5A C 0.5104(5) 0.4975(4) 0.8476(3) 0.124(3) Uani 1 1 d . . . . . C6A C 0.5161(5) 0.4614(4) 0.8610(3) 0.132(3) Uani 1 1 d . . . . . H6A H 0.4944 0.4534 0.8835 0.158 Uiso 1 1 calc R U . . . C7A C 0.5510(5) 0.4368(4) 0.8435(3) 0.133(3) Uani 1 1 d . . . . . C8A C 0.5875(5) 0.4493(4) 0.8120(3) 0.129(3) Uani 1 1 d . . . . . C9A C 0.5834(4) 0.4851(4) 0.7966(3) 0.118(3) Uani 1 1 d . . . . . C10A C 0.5438(5) 0.5115(4) 0.8160(3) 0.125(3) Uani 1 1 d . . . . . C11A C 0.4923(6) 0.5702(4) 0.8160(4) 0.133(3) Uani 1 1 d . . . . . C12A C 0.4691(5) 0.5217(4) 0.8661(3) 0.133(3) Uani 1 1 d . . . . . N1A N 0.4610(4) 0.5552(3) 0.8479(3) 0.141(2) Uani 1 1 d . . . . . O1A O 0.4769(3) 0.5998(2) 0.7983(2) 0.159(2) Uani 1 1 d . . . . . O2A O 0.4390(3) 0.51170(16) 0.8955(2) 0.151(2) Uani 1 1 d . . . . . C13A C 0.4137(5) 0.5788(3) 0.8635(4) 0.169(4) Uani 1 1 d . . . . . H13A H 0.3912 0.5912 0.8374 0.203 Uiso 1 1 calc R U . . . H13B H 0.3858 0.5635 0.8771 0.203 Uiso 1 1 calc R U . . . C14A C 0.4406(6) 0.6066(3) 0.8973(4) 0.189(4) Uani 1 1 d . . . . . H14A H 0.4626 0.5941 0.9235 0.227 Uiso 1 1 calc R U . . . H14B H 0.4691 0.6215 0.8838 0.227 Uiso 1 1 calc R U . . . C15A C 0.3947(6) 0.6305(4) 0.9124(5) 0.220(5) Uani 1 1 d . . . . . H15A H 0.3685 0.6156 0.9283 0.265 Uiso 1 1 calc R U . . . H15B H 0.3702 0.6409 0.8857 0.265 Uiso 1 1 calc R U . . . C16A C 0.4190(9) 0.6608(4) 0.9426(5) 0.321(11) Uani 1 1 d . . . . . H16A H 0.3863 0.6750 0.9512 0.481 Uiso 1 1 calc R U . . . H16B H 0.4437 0.6764 0.9269 0.481 Uiso 1 1 calc R U . . . H16C H 0.4427 0.6509 0.9695 0.481 Uiso 1 1 calc R U . . . C21A C 0.6600(7) 0.5574(6) 0.7365(4) 0.154(4) Uani 1 1 d . . . . . C22A C 0.7078(8) 0.5493(4) 0.7162(4) 0.165(4) Uani 1 1 d . . . . . H22A H 0.7152 0.5251 0.7086 0.198 Uiso 1 1 calc R U . . . C23A C 0.7464(7) 0.5772(7) 0.7067(4) 0.197(5) Uani 1 1 d . . . . . H23A H 0.7798 0.5718 0.6928 0.237 Uiso 1 1 calc R U . . . C24A C 0.7348(9) 0.6128(6) 0.7180(6) 0.201(6) Uani 1 1 d . . . . . H24A H 0.7608 0.6315 0.7118 0.241 Uiso 1 1 calc R U . . . C25A C 0.6867(9) 0.6211(5) 0.7379(4) 0.190(5) Uani 1 1 d . . . . . H25A H 0.6783 0.6454 0.7444 0.228 Uiso 1 1 calc R U . . . C26A C 0.6509(7) 0.5940(6) 0.7481(4) 0.144(4) Uani 1 1 d . . . . . C27A C 0.6025(8) 0.5974(5) 0.7732(4) 0.158(4) Uani 1 1 d . . . . . C28A C 0.5899(5) 0.6293(3) 0.7945(5) 0.170(4) Uani 1 1 d G . . . . C29A C 0.6019(4) 0.6302(3) 0.8409(5) 0.207(6) Uani 1 1 d G . . . . C30A C 0.5921(5) 0.6616(4) 0.8637(4) 0.268(8) Uani 1 1 d G . . . . H30A H 0.6004 0.6622 0.8954 0.322 Uiso 1 1 calc R U . . . C31A C 0.5703(5) 0.6920(3) 0.8402(6) 0.279(11) Uani 1 1 d DG . . . . C32A C 0.5582(4) 0.6911(4) 0.7939(5) 0.247(8) Uani 1 1 d G . . . . H32A H 0.5433 0.7120 0.7778 0.297 Uiso 1 1 calc R U . . . C33A C 0.5680(5) 0.6598(5) 0.7710(4) 0.215(6) Uani 1 1 d G . . . . C34A C 0.6247(6) 0.6001(3) 0.8726(3) 0.219(6) Uani 1 1 d . . . . . H34A H 0.6007 0.5787 0.8637 0.329 Uiso 1 1 d R U . . . H34B H 0.6228 0.6057 0.9040 0.329 Uiso 1 1 d R U . . . H34C H 0.6658 0.5954 0.8688 0.329 Uiso 1 1 d R U . . . C35A C 0.5645(8) 0.7287(4) 0.8639(6) 0.350(10) Uani 1 1 d D . . . . H35A H 0.5502 0.7231 0.8920 0.525 Uiso 1 1 d R U . . . H35B H 0.5350 0.7432 0.8450 0.525 Uiso 1 1 d R U . . . H35C H 0.6016 0.7421 0.8701 0.525 Uiso 1 1 d R U . . . C36A C 0.5504(6) 0.6612(4) 0.7231(5) 0.290(9) Uani 1 1 d . . . . . H36A H 0.5505 0.6359 0.7138 0.434 Uiso 1 1 d R U . . . H36B H 0.5796 0.6747 0.7091 0.434 Uiso 1 1 d R U . . . H36C H 0.5111 0.6716 0.7138 0.434 Uiso 1 1 d R U . . . C41A C 0.5500(6) 0.3988(4) 0.8589(4) 0.147(3) Uani 1 1 d . . . . . H41A H 0.5254 0.3990 0.8836 0.176 Uiso 1 1 calc R U . . . C42A C 0.6097(8) 0.3855(3) 0.8799(4) 0.150(4) Uani 1 1 d . . . . . C43A C 0.6184(7) 0.3752(3) 0.9240(5) 0.163(4) Uani 1 1 d . . . . . H43A H 0.5871 0.3776 0.9411 0.196 Uiso 1 1 calc R U . . . C44A C 0.6728(9) 0.3612(3) 0.9439(4) 0.179(4) Uani 1 1 d . . . . . H44A H 0.6791 0.3538 0.9742 0.215 Uiso 1 1 calc R U . . . C45A C 0.7174(6) 0.3585(3) 0.9171(6) 0.184(5) Uani 1 1 d . . . . . H45A H 0.7550 0.3494 0.9296 0.220 Uiso 1 1 calc R U . . . C46A C 0.7080(6) 0.3686(3) 0.8748(5) 0.154(4) Uani 1 1 d . . . . . H46A H 0.7393 0.3660 0.8577 0.185 Uiso 1 1 calc R U . . . C47A C 0.6549(8) 0.3826(3) 0.8540(4) 0.147(4) Uani 1 1 d . . . . . C48A C 0.5184(4) 0.3746(4) 0.8243(4) 0.164(4) Uani 1 1 d G . . . . C49A C 0.4835(6) 0.3906(2) 0.7881(5) 0.204(6) Uani 1 1 d G . . . . H49A H 0.4837 0.4161 0.7846 0.244 Uiso 1 1 calc R U . . . C50A C 0.4483(5) 0.3694(4) 0.7569(3) 0.296(10) Uani 1 1 d G . . . . H50A H 0.4245 0.3804 0.7322 0.355 Uiso 1 1 calc R U . . . C51A C 0.4480(6) 0.3322(4) 0.7620(4) 0.249(7) Uani 1 1 d DG . . . . C52A C 0.4829(7) 0.3162(2) 0.7982(6) 0.253(8) Uani 1 1 d G . . . . H52A H 0.4827 0.2908 0.8017 0.304 Uiso 1 1 calc R U . . . C53A C 0.5181(5) 0.3374(4) 0.8293(4) 0.233(6) Uani 1 1 d G . . . . H53A H 0.5419 0.3265 0.8541 0.280 Uiso 1 1 calc R U . . . C54A C 0.4081(8) 0.3070(4) 0.7286(6) 0.346(10) Uani 1 1 d D . . . . H54A H 0.4233 0.2823 0.7305 0.519 Uiso 1 1 d R U . . . H54B H 0.4068 0.3160 0.6980 0.519 Uiso 1 1 d R U . . . H54C H 0.3682 0.3073 0.7366 0.519 Uiso 1 1 d R U . . . C1B C 0.6223(4) 0.4249(4) 0.7886(4) 0.128(3) Uani 1 1 d . . . . . C2B C 0.6465(5) 0.3914(4) 0.8092(4) 0.137(3) Uani 1 1 d . . . . . C3B C 0.6695(4) 0.3672(3) 0.7798(4) 0.142(3) Uani 1 1 d . . . . . H3B H 0.6865 0.3454 0.7920 0.170 Uiso 1 1 calc R U . . . C4B C 0.6689(4) 0.3733(5) 0.7339(4) 0.153(4) Uani 1 1 d . . . . . C5B C 0.6605(5) 0.4173(5) 0.6739(4) 0.165(4) Uani 1 1 d . . . . . C6B C 0.6478(5) 0.4535(5) 0.6587(3) 0.167(4) Uani 1 1 d . . . . . H6B H 0.6483 0.4588 0.6281 0.201 Uiso 1 1 calc R U . . . C7B C 0.6344(4) 0.4816(3) 0.6874(4) 0.155(3) Uani 1 1 d . . . . . H7B H 0.6298 0.5059 0.6776 0.186 Uiso 1 1 calc R U . . . C8B C 0.6284(4) 0.4714(4) 0.7308(3) 0.133(3) Uani 1 1 d . . . . . C9B C 0.6351(4) 0.4359(4) 0.7480(4) 0.138(3) Uani 1 1 d . . . . . C10B C 0.6556(4) 0.4085(5) 0.7173(4) 0.148(4) Uani 1 1 d . . . . . C11B C 0.6900(6) 0.3460(5) 0.7039(5) 0.171(5) Uani 1 1 d . . . . . C12B C 0.6764(6) 0.3895(5) 0.6436(5) 0.182(5) Uani 1 1 d . . . . . N1B N 0.6901(4) 0.3555(4) 0.6632(4) 0.185(4) Uani 1 1 d . . . . . O1B O 0.7036(4) 0.3150(3) 0.7197(3) 0.191(4) Uani 1 1 d . . . . . O2B O 0.6814(4) 0.3967(3) 0.6043(3) 0.250(4) Uani 1 1 d . . . . . C13B C 0.7041(7) 0.3273(4) 0.6295(4) 0.280(8) Uani 1 1 d D . . . . H13C H 0.7261 0.3070 0.6452 0.336 Uiso 1 1 d R U . A . H13D H 0.7301 0.3392 0.6106 0.336 Uiso 1 1 d R U . . . C14B C 0.6510(8) 0.3139(5) 0.6011(5) 0.208(9) Uani 0.732(12) 1 d D . P A 1 H14C H 0.6347 0.3339 0.5813 0.250 Uiso 0.732(12) 1 calc R U P A 1 H14D H 0.6632 0.2947 0.5817 0.250 Uiso 0.732(12) 1 calc R U P A 1 C15B C 0.6038(9) 0.2998(5) 0.6229(5) 0.221(9) Uani 0.732(12) 1 d D . P A 1 H15C H 0.5862 0.3193 0.6390 0.265 Uiso 0.732(12) 1 calc R U P A 1 H15D H 0.6190 0.2809 0.6446 0.265 Uiso 0.732(12) 1 calc R U P A 1 C16B C 0.5568(10) 0.2838(5) 0.5856(6) 0.331(15) Uani 0.732(12) 1 d D . P A 1 H16D H 0.5715 0.2610 0.5750 0.496 Uiso 0.732(12) 1 calc R U P A 1 H16E H 0.5494 0.3008 0.5607 0.496 Uiso 0.732(12) 1 calc R U P A 1 H16F H 0.5201 0.2794 0.5976 0.496 Uiso 0.732(12) 1 calc R U P A 1 C14C C 0.669(5) 0.3226(15) 0.5839(19) 0.500 Uiso 0.268(12) 1 d D U P A 2 H14S H 0.6267 0.3280 0.5853 0.600 Uiso 0.268(12) 1 calc R U P A 2 H14T H 0.6829 0.3399 0.5629 0.600 Uiso 0.268(12) 1 calc R U P A 2 C15C C 0.674(3) 0.2850(17) 0.5670(16) 0.33(3) Uiso 0.268(12) 1 d D . P A 2 H15E H 0.7140 0.2817 0.5585 0.399 Uiso 0.268(12) 1 calc R U P A 2 H15F H 0.6448 0.2813 0.5399 0.399 Uiso 0.268(12) 1 calc R U P A 2 C16C C 0.665(5) 0.2572(19) 0.602(3) 0.474 Uiso 0.268(12) 1 d D U P A 2 H16G H 0.6298 0.2498 0.6145 0.711 Uiso 0.268(12) 1 d R U P A 2 H16H H 0.6977 0.2614 0.6256 0.711 Uiso 0.268(12) 1 d R U P A 2 H16I H 0.6753 0.2381 0.5819 0.711 Uiso 0.268(12) 1 d R U P A 2 K1 K 0.7500 0.2500 0.7500 0.1956(13) Uani 1 2 d DS . P A . O11 O 0.8483(4) 0.2739(2) 0.8082(3) 0.1956(13) Uani 1 1 d D . . . . C11 C 0.8403(10) 0.2977(5) 0.8420(6) 0.262(12) Uani 0.732(12) 1 d D . P A 3 H11A H 0.8296 0.3218 0.8293 0.314 Uiso 0.732(12) 1 calc R U P A 3 H11B H 0.8772 0.3000 0.8634 0.314 Uiso 0.732(12) 1 calc R U P A 3 C21 C 0.7901(8) 0.2829(7) 0.8660(5) 0.257(14) Uani 0.732(12) 1 d D . P A 3 H21A H 0.8006 0.2587 0.8785 0.308 Uiso 0.732(12) 1 calc R U P A 3 H21B H 0.7835 0.2991 0.8907 0.308 Uiso 0.732(12) 1 calc R U P A 3 C11X C 0.843(4) 0.267(4) 0.8537(14) 0.56(9) Uiso 0.268(12) 1 d D . P A 4 H11S H 0.8738 0.2813 0.8726 0.669 Uiso 0.268(12) 1 calc R U P A 4 H11T H 0.8522 0.2413 0.8599 0.669 Uiso 0.268(12) 1 calc R U P A 4 C21X C 0.785(4) 0.275(5) 0.8679(18) 0.56(9) Uiso 0.268(12) 1 d D . P A 4 H21C H 0.7742 0.2552 0.8867 0.669 Uiso 0.268(12) 1 calc R U P A 4 H21D H 0.7890 0.2972 0.8868 0.669 Uiso 0.268(12) 1 calc R U P A 4 O21 O 0.7369(7) 0.2808(2) 0.8329(3) 0.226(4) Uani 1 1 d D . . . . C31 C 0.6876(9) 0.2676(4) 0.8509(6) 0.238(7) Uani 1 1 d D . . . . H31A H 0.6829 0.2814 0.8781 0.286 Uiso 1 1 calc R U . . . H31B H 0.6945 0.2420 0.8595 0.286 Uiso 1 1 calc R U . . . C41 C 0.6326(8) 0.2705(4) 0.8179(6) 0.234(7) Uani 1 1 d D . . . . H41S H 0.5976 0.2645 0.8321 0.281 Uiso 1 1 calc R U . . . H41T H 0.6279 0.2952 0.8057 0.281 Uiso 1 1 calc R U . . . O31 O 0.6393(5) 0.2448(3) 0.7828(4) 0.234(4) Uani 1 1 d D . . . . C51 C 0.5949(7) 0.2482(4) 0.7457(6) 0.275(8) Uani 1 1 d D . . . . H51A H 0.5969 0.2725 0.7325 0.329 Uiso 1 1 calc R U . A . H51B H 0.5558 0.2455 0.7554 0.329 Uiso 1 1 calc R U . . . C61 C 0.6020(7) 0.2209(5) 0.7123(5) 0.281(8) Uani 1 1 d D . . . . H61A H 0.6045 0.1969 0.7267 0.338 Uiso 1 1 calc R U . . . H61B H 0.5665 0.2210 0.6892 0.338 Uiso 1 1 calc R U . . . K2 K 0.36329(8) 0.47066(5) 0.92504(6) 0.1403(8) Uani 1 1 d D . . . . O12 O 0.3144(6) 0.4264(4) 0.8563(3) 0.342(9) Uani 1 1 d D . . . . C12 C 0.2739(10) 0.4410(6) 0.8232(6) 0.44(2) Uani 1 1 d D . . . . H12A H 0.2468 0.4218 0.8101 0.529 Uiso 1 1 calc R U . . . H12B H 0.2949 0.4505 0.7993 0.529 Uiso 1 1 calc R U . . . C22 C 0.2390(6) 0.4703(4) 0.8393(5) 0.253(8) Uani 1 1 d D . . . . H22S H 0.2176 0.4828 0.8128 0.304 Uiso 1 1 calc R U . . . H22T H 0.2089 0.4592 0.8553 0.304 Uiso 1 1 calc R U . . . O22 O 0.2682(4) 0.4963(4) 0.8671(4) 0.291(6) Uani 1 1 d D . . . . C32 C 0.2270(6) 0.5214(4) 0.8766(6) 0.265(9) Uani 1 1 d D . . . . H32S H 0.1936 0.5094 0.8880 0.318 Uiso 1 1 calc R U . . . H32T H 0.2116 0.5356 0.8498 0.318 Uiso 1 1 calc R U . . . C42 C 0.2613(6) 0.5453(4) 0.9125(5) 0.255(8) Uani 1 1 d D . . . . H42A H 0.2894 0.5597 0.8979 0.306 Uiso 1 1 calc R U . . . H42B H 0.2327 0.5624 0.9224 0.306 Uiso 1 1 calc R U . . . O32 O 0.2926(5) 0.5303(2) 0.9501(4) 0.287(6) Uani 1 1 d D . . . . C52 C 0.3286(8) 0.5533(4) 0.9793(5) 0.338(14) Uani 1 1 d D . . . . H52S H 0.3061 0.5749 0.9859 0.406 Uiso 1 1 calc R U . . . H52T H 0.3631 0.5612 0.9656 0.406 Uiso 1 1 calc R U . . . C62 C 0.3485(10) 0.5331(5) 1.0208(5) 0.363(13) Uani 1 1 d D . . . . H62A H 0.3676 0.5495 1.0444 0.435 Uiso 1 1 calc R U . . . H62B H 0.3145 0.5213 1.0316 0.435 Uiso 1 1 calc R U . . . O42 O 0.3892(6) 0.5069(3) 1.0104(3) 0.291(5) Uani 1 1 d D . . . . C72 C 0.4112(9) 0.4818(4) 1.0440(5) 0.437(12) Uani 1 1 d D . . . . H72A H 0.3781 0.4673 1.0521 0.524 Uiso 1 1 calc DR U . . . H72B H 0.4298 0.4949 1.0709 0.524 Uiso 1 1 calc R U . . . C82 C 0.4559(8) 0.4573(5) 1.0276(6) 0.437(12) Uani 1 1 d D . . . . H82A H 0.4841 0.4722 1.0137 0.524 Uiso 1 1 calc R U . . . H82B H 0.4784 0.4448 1.0536 0.524 Uiso 1 1 calc R U . . . O52 O 0.4316(6) 0.4315(4) 0.9968(3) 0.369(7) Uani 1 1 d D . . . . C92 C 0.4762(7) 0.4103(5) 0.9809(6) 0.364(16) Uani 1 1 d D . . . . H92A H 0.5025 0.3983 1.0055 0.437 Uiso 1 1 calc R U . . . H92B H 0.5001 0.4246 0.9625 0.437 Uiso 1 1 calc R U . . . C102 C 0.4357(7) 0.3835(4) 0.9529(6) 0.288(9) Uani 1 1 d D . . . . H10A H 0.4584 0.3621 0.9459 0.346 Uiso 1 1 calc R U . . . H10B H 0.4039 0.3755 0.9695 0.346 Uiso 1 1 calc R U . . . O62 O 0.4113(5) 0.4011(3) 0.9133(5) 0.295(7) Uani 1 1 d D . . . . C112 C 0.3815(9) 0.3791(4) 0.8785(7) 0.44(3) Uani 1 1 d D . . . . H11C H 0.3498 0.3654 0.8898 0.526 Uiso 1 1 calc R U . . . H11D H 0.4096 0.3618 0.8686 0.526 Uiso 1 1 calc R U . . . C122 C 0.3552(10) 0.4024(6) 0.8396(6) 0.54(3) Uani 1 1 d D . . . . H12C H 0.3865 0.4162 0.8278 0.650 Uiso 1 1 calc R U . . . H12D H 0.3344 0.3872 0.8152 0.650 Uiso 1 1 calc R U . . . K3 K 0.45271(11) 0.57820(7) 0.71152(7) 0.2047(12) Uani 1 1 d D . . . . O13 O 0.3515(4) 0.5604(3) 0.7497(3) 0.207(3) Uani 1 1 d D . . . . C13 C 0.3060(6) 0.5852(4) 0.7476(5) 0.226(6) Uani 1 1 d D . . . . H13E H 0.2824 0.5804 0.7719 0.272 Uiso 1 1 calc R U . . . H13F H 0.2797 0.5829 0.7187 0.272 Uiso 1 1 calc R U . . . C23 C 0.3308(6) 0.6220(4) 0.7523(4) 0.265(9) Uani 1 1 d D . . . . H23S H 0.2979 0.6395 0.7517 0.318 Uiso 1 1 calc R U . . . H23T H 0.3559 0.6242 0.7818 0.318 Uiso 1 1 calc R U . . . O23 O 0.3647(4) 0.6313(3) 0.7185(4) 0.300(6) Uani 1 1 d D . . . . C33 C 0.3381(7) 0.6552(6) 0.6883(6) 0.409(16) Uani 1 1 d D . . . . H33A H 0.3253 0.6769 0.7032 0.491 Uiso 1 1 calc R U . . . H33B H 0.3034 0.6443 0.6697 0.491 Uiso 1 1 calc R U . . . C43 C 0.3851(7) 0.6643(4) 0.6607(6) 0.292(8) Uani 1 1 d D . . . . H43S H 0.3663 0.6786 0.6348 0.350 Uiso 1 1 calc R U . . . H43T H 0.4137 0.6804 0.6788 0.350 Uiso 1 1 calc R U . . . O33 O 0.4167(6) 0.6370(3) 0.6443(4) 0.322(6) Uani 1 1 d D . . . . C53 C 0.4607(9) 0.6480(5) 0.6199(6) 0.487(18) Uani 1 1 d D . . . . H53S H 0.4949 0.6581 0.6399 0.584 Uiso 1 1 calc R U . . . H53T H 0.4454 0.6665 0.5976 0.584 Uiso 1 1 calc R U . . . C63 C 0.4779(11) 0.6146(6) 0.5975(5) 0.487(18) Uani 1 1 d D . . . . H63A H 0.4425 0.6016 0.5828 0.584 Uiso 1 1 calc R U . . . H63B H 0.5035 0.6204 0.5749 0.584 Uiso 1 1 calc R U . . . O43 O 0.5083(6) 0.5940(4) 0.6319(4) 0.391(9) Uani 1 1 d D . . . . C73 C 0.5455(8) 0.5643(5) 0.6258(6) 0.63(4) Uani 1 1 d D . . . . H73A H 0.5768 0.5622 0.6520 0.751 Uiso 1 1 calc R U . . . H73B H 0.5648 0.5684 0.5990 0.751 Uiso 1 1 calc R U . . . C83 C 0.5104(9) 0.5301(5) 0.6202(6) 0.49(3) Uani 1 1 d D . . . . H83A H 0.4754 0.5339 0.5973 0.593 Uiso 1 1 calc R U . . . H83B H 0.5348 0.5110 0.6093 0.593 Uiso 1 1 calc R U . . . O53 O 0.4917(5) 0.5185(4) 0.6598(3) 0.286(7) Uani 1 1 d D . . . . C93 C 0.4651(11) 0.4843(5) 0.6553(7) 0.369(16) Uani 1 1 d D . . . . H93A H 0.4924 0.4654 0.6478 0.443 Uiso 1 1 calc R U . . . H93B H 0.4285 0.4841 0.6334 0.443 Uiso 1 1 calc R U . . . C103 C 0.4531(6) 0.4818(3) 0.7027(5) 0.247(8) Uani 1 1 d D . . . . H10C H 0.4443 0.4565 0.7097 0.297 Uiso 1 1 calc R U . . . H10D H 0.4884 0.4896 0.7234 0.297 Uiso 1 1 calc R U . . . O63 O 0.4031(5) 0.5047(2) 0.7081(3) 0.227(3) Uani 1 1 d D . . . . C113 C 0.3749(7) 0.4975(4) 0.7463(5) 0.249(8) Uani 1 1 d D . . . . H11E H 0.4042 0.4990 0.7738 0.298 Uiso 1 1 calc R U . . . H11F H 0.3580 0.4729 0.7442 0.298 Uiso 1 1 calc R U . . . C123 C 0.3268(7) 0.5247(4) 0.7480(5) 0.272(9) Uani 1 1 d D . . . . H12E H 0.2965 0.5223 0.7213 0.326 Uiso 1 1 calc R U . . . H12F H 0.3077 0.5205 0.7748 0.326 Uiso 1 1 calc R U . . . K4 K 0.6998(3) 0.4542(2) 0.5312(2) 0.322(4) Uani 0.5 1 d D . P B -5 O14 O 0.6463(10) 0.5219(4) 0.5218(7) 0.64(3) Uiso 0.5 1 d D . P B -5 C14 C 0.6515(9) 0.5412(6) 0.5624(7) 0.310(15) Uiso 0.5 1 d D . P B -5 H14E H 0.6268 0.5295 0.5825 0.372 Uiso 0.5 1 calc R U P B -5 H14F H 0.6368 0.5660 0.5565 0.372 Uiso 0.5 1 calc R U P B -5 C24 C 0.7136(9) 0.5424(4) 0.5845(7) 0.232(10) Uiso 0.5 1 d D . P B -5 H24B H 0.7364 0.5572 0.5660 0.278 Uiso 0.5 1 calc R U P B -5 H24C H 0.7147 0.5548 0.6136 0.278 Uiso 0.5 1 calc R U P B -5 O24 O 0.7428(7) 0.5087(4) 0.5924(5) 0.319(10) Uiso 0.5 1 d D . P B -5 C34 C 0.8031(8) 0.5148(5) 0.6081(10) 0.338(14) Uiso 0.5 1 d D . P B -5 H34D H 0.8080 0.5286 0.6364 0.406 Uiso 0.5 1 calc R U P B -5 H34E H 0.8218 0.5285 0.5858 0.406 Uiso 0.5 1 calc R U P B -5 C44 C 0.8301(11) 0.4782(6) 0.6153(7) 0.338(14) Uiso 0.5 1 d D . P B -5 H44B H 0.8733 0.4815 0.6230 0.406 Uiso 0.5 1 calc R U P B -5 H44C H 0.8161 0.4677 0.6418 0.406 Uiso 0.5 1 calc R U P B -5 O34 O 0.8206(7) 0.4526(5) 0.5812(5) 0.284(9) Uiso 0.5 1 d D . P B -5 C54 C 0.8420(11) 0.4174(5) 0.5892(6) 0.298(15) Uiso 0.5 1 d D . P B -5 H54D H 0.8158 0.4037 0.6064 0.358 Uiso 0.5 1 calc R U P B -5 H54E H 0.8821 0.4179 0.6066 0.358 Uiso 0.5 1 calc R U P B -5 C64 C 0.8432(7) 0.4001(6) 0.5448(7) 0.230(10) Uiso 0.5 1 d D . P B -5 H64A H 0.8694 0.4141 0.5279 0.276 Uiso 0.5 1 calc R U P B -5 H64B H 0.8592 0.3754 0.5491 0.276 Uiso 0.5 1 calc R U P B -5 O44 O 0.7857(8) 0.3989(6) 0.5203(7) 0.48(2) Uiso 0.5 1 d D . P B -5 C74 C 0.7717(10) 0.3829(9) 0.4776(7) 0.440 Uiso 0.5 1 d D U P B -5 H74A H 0.7856 0.3576 0.4797 0.529 Uiso 0.5 1 calc R U P B -5 H74B H 0.7941 0.3956 0.4568 0.529 Uiso 0.5 1 calc R U P B -5 C84 C 0.7076(10) 0.3829(6) 0.4576(8) 0.400 Uiso 0.5 1 d D U P B -5 H84A H 0.7014 0.3671 0.4309 0.480 Uiso 0.5 1 calc R U P B -5 H84B H 0.6833 0.3736 0.4795 0.480 Uiso 0.5 1 calc R U P B -5 O54 O 0.6905(9) 0.4189(6) 0.4453(6) 0.365(13) Uiso 0.5 1 d D . P B -5 C94 C 0.7188(16) 0.4363(7) 0.4127(9) 0.38(2) Uiso 0.5 1 d D . P B -5 H94A H 0.7063 0.4256 0.3829 0.451 Uiso 0.5 1 calc R U P B -5 H94B H 0.7622 0.4342 0.4202 0.451 Uiso 0.5 1 calc R U P B -5 C104 C 0.7004(17) 0.4750(7) 0.4132(10) 0.43(3) Uiso 0.5 1 d D . P B -5 H10E H 0.7367 0.4895 0.4209 0.520 Uiso 0.5 1 calc R U P B -5 H10F H 0.6834 0.4815 0.3823 0.520 Uiso 0.5 1 calc R U P B -5 O64 O 0.6598(10) 0.4868(5) 0.4414(5) 0.472(19) Uiso 0.5 1 d D . P B -5 C114 C 0.6405(14) 0.5231(6) 0.4395(7) 0.364(19) Uiso 0.5 1 d D . P B -5 H11G H 0.5981 0.5236 0.4269 0.436 Uiso 0.5 1 calc R U P B -5 H11H H 0.6620 0.5362 0.4184 0.436 Uiso 0.5 1 calc R U P B -5 C124 C 0.648(2) 0.5432(5) 0.4827(8) 0.489 Uiso 0.5 1 d D U P B -5 H12G H 0.6870 0.5558 0.4861 0.587 Uiso 0.5 1 calc R U P B -5 H12H H 0.6173 0.5619 0.4812 0.587 Uiso 0.5 1 calc R U P B -5 O15 O 0.3920(9) 0.2397(8) 0.8458(8) 0.497(19) Uiso 0.5 1 d D . P C 6 C15 C 0.4314(8) 0.2432(17) 0.8865(9) 0.73(6) Uiso 0.5 1 d D . P C 6 H15G H 0.4237 0.2226 0.9055 0.876 Uiso 0.5 1 calc R U P C 6 H15H H 0.4194 0.2652 0.9014 0.876 Uiso 0.5 1 calc R U P C 6 C25 C 0.4969(8) 0.2454(10) 0.8883(7) 0.41(2) Uiso 0.5 1 d D . P C 6 H25B H 0.5075 0.2277 0.8663 0.495 Uiso 0.5 1 calc R U P C 6 H25C H 0.5055 0.2695 0.8770 0.495 Uiso 0.5 1 calc R U P C 6 O25 O 0.5370(10) 0.2399(7) 0.9282(8) 0.57(3) Uiso 0.5 1 d D . P C 6 C35 C 0.5552(8) 0.2702(9) 0.9552(10) 0.52(3) Uiso 0.5 1 d D . P C 6 H35D H 0.5701 0.2891 0.9368 0.621 Uiso 0.5 1 calc R U P C 6 H35E H 0.5879 0.2630 0.9788 0.621 Uiso 0.5 1 calc R U P C 6 C45 C 0.5053(8) 0.2849(9) 0.9764(11) 0.44(2) Uiso 0.5 1 d D . P C 6 H45B H 0.5151 0.2785 1.0084 0.524 Uiso 0.5 1 calc R U P C 6 H45C H 0.5098 0.3114 0.9750 0.524 Uiso 0.5 1 calc R U P C 6 O35 O 0.4443(7) 0.2788(10) 0.9660(8) 0.51(2) Uiso 0.5 1 d D . P C 6 C55 C 0.4008(7) 0.2848(8) 0.9938(7) 0.313(15) Uiso 0.5 1 d D . P C 6 H55A H 0.4179 0.3013 1.0180 0.375 Uiso 0.5 1 calc R U P C 6 H55B H 0.3932 0.2616 1.0078 0.375 Uiso 0.5 1 calc R U P C 6 C65 C 0.3430(8) 0.3000(6) 0.9734(7) 0.323(16) Uiso 0.5 1 d D . P C 6 H65A H 0.3237 0.3053 0.9999 0.388 Uiso 0.5 1 calc R U P C 6 H65B H 0.3541 0.3238 0.9626 0.388 Uiso 0.5 1 calc R U P C 6 O45 O 0.2948(10) 0.2899(6) 0.9410(8) 0.456(17) Uiso 0.5 1 d D . P C 6 C75 C 0.2628(12) 0.3181(6) 0.9154(7) 0.350(18) Uiso 0.5 1 d D . P C 6 H75A H 0.2909 0.3341 0.9031 0.420 Uiso 0.5 1 calc R U P C 6 H75B H 0.2411 0.3326 0.9350 0.420 Uiso 0.5 1 calc R U P C 6 C85 C 0.2203(11) 0.3025(8) 0.8782(6) 0.43(2) Uiso 0.5 1 d D . P C 6 H85A H 0.2206 0.2760 0.8819 0.512 Uiso 0.5 1 calc R U P C 6 H85B H 0.1803 0.3110 0.8818 0.512 Uiso 0.5 1 calc R U P C 6 O55 O 0.2290(11) 0.3100(7) 0.8337(6) 0.500 Uiso 0.5 1 d D U P C 6 C95 C 0.2832(12) 0.3017(6) 0.8183(11) 0.500 Uiso 0.5 1 d D U P C 6 H95A H 0.3157 0.3075 0.8427 0.600 Uiso 0.5 1 calc R U P C 6 H95B H 0.2872 0.3182 0.7932 0.600 Uiso 0.5 1 calc R U P C 6 C105 C 0.2930(11) 0.2641(5) 0.8029(8) 0.300(14) Uiso 0.5 1 d D . P C 6 H10G H 0.2909 0.2646 0.7700 0.361 Uiso 0.5 1 calc R U P C 6 H10H H 0.3337 0.2569 0.8156 0.361 Uiso 0.5 1 calc R U P C 6 O65 O 0.2538(9) 0.2370(6) 0.8139(12) 0.66(3) Uiso 0.5 1 d D . P C 6 C115 C 0.2813(9) 0.2107(8) 0.8444(12) 0.49(3) Uiso 0.5 1 d D . P C 6 H11I H 0.2669 0.1863 0.8351 0.587 Uiso 0.5 1 calc R U P C 6 H11J H 0.2721 0.2154 0.8748 0.587 Uiso 0.5 1 calc R U P C 6 C125 C 0.3468(8) 0.2133(6) 0.8440(10) 0.335(16) Uiso 0.5 1 d D . P C 6 H12I H 0.3627 0.1969 0.8686 0.402 Uiso 0.5 1 calc R U P C 6 H12J H 0.3515 0.2000 0.8164 0.402 Uiso 0.5 1 calc R U P C 6 O16 O 0.5676(10) 0.4369(8) 0.5428(12) 0.708 Uiso 0.5 1 d D U P D 7 C16 C 0.5732(10) 0.4063(9) 0.5713(11) 0.836 Uiso 0.5 1 d D U P D 7 H16J H 0.6015 0.4129 0.5980 1.003 Uiso 0.5 1 calc R U P D 7 H16K H 0.5924 0.3873 0.5556 1.003 Uiso 0.5 1 calc R U P D 7 C26 C 0.5217(10) 0.3890(7) 0.5880(6) 0.285(13) Uiso 0.5 1 d D . P D 7 H26A H 0.4858 0.4006 0.5717 0.342 Uiso 0.5 1 calc R U P D 7 H26B H 0.5209 0.3636 0.5781 0.342 Uiso 0.5 1 calc R U P D 7 O26 O 0.5149(13) 0.3886(10) 0.6338(7) 0.900 Uiso 0.5 1 d D U P D 7 C36 C 0.4779(9) 0.3621(8) 0.6487(7) 0.44(3) Uiso 0.5 1 d D . P D 7 H36D H 0.4767 0.3656 0.6810 0.526 Uiso 0.5 1 calc R U P D 7 H36E H 0.4943 0.3379 0.6445 0.526 Uiso 0.5 1 calc R U P D 7 C46 C 0.4166(8) 0.3644(8) 0.6237(7) 0.301(15) Uiso 0.5 1 d D . P D 7 H46B H 0.3913 0.3539 0.6442 0.362 Uiso 0.5 1 calc R U P D 7 H46C H 0.4074 0.3905 0.6224 0.362 Uiso 0.5 1 calc R U P D 7 O36 O 0.3933(12) 0.3511(14) 0.5813(9) 0.86(6) Uiso 0.5 1 d D . P D 7 C56 C 0.3355(12) 0.3562(8) 0.5583(10) 0.900 Uiso 0.5 1 d D U P D 7 H56A H 0.3112 0.3663 0.5797 1.080 Uiso 0.5 1 calc R U P D 7 H56B H 0.3192 0.3321 0.5493 1.080 Uiso 0.5 1 calc R U P D 7 C66 C 0.327(3) 0.3795(6) 0.5179(9) 0.900 Uiso 0.5 1 d D U P D 7 H66A H 0.3608 0.3722 0.5025 1.080 Uiso 0.5 1 calc R U P D 7 H66B H 0.2920 0.3690 0.4997 1.080 Uiso 0.5 1 calc R U P D 7 O46 O 0.322(3) 0.4166(6) 0.5077(9) 0.900 Uiso 0.5 1 d D U P D 7 C76 C 0.3337(19) 0.4417(6) 0.5439(11) 0.900 Uiso 0.5 1 d D U P D 7 H76A H 0.3745 0.4510 0.5454 1.080 Uiso 0.5 1 calc R U P D 7 H76B H 0.3305 0.4294 0.5724 1.080 Uiso 0.5 1 calc R U P D 7 C86 C 0.291(2) 0.4725(9) 0.5374(9) 0.900 Uiso 0.5 1 d D U P D 7 H86A H 0.2529 0.4639 0.5450 1.080 Uiso 0.5 1 calc R U P D 7 H86B H 0.3057 0.4914 0.5594 1.080 Uiso 0.5 1 calc R U P D 7 O56 O 0.2801(14) 0.4889(12) 0.4947(10) 0.900 Uiso 0.5 1 d D U P D 7 C96 C 0.3133(9) 0.4793(13) 0.4602(8) 0.930 Uiso 0.5 1 d D U P D 7 H96A H 0.2941 0.4908 0.4322 1.117 Uiso 0.5 1 calc R U P D 7 H96B H 0.3098 0.4529 0.4558 1.117 Uiso 0.5 1 calc R U P D 7 C106 C 0.3776(9) 0.4887(15) 0.4659(13) 0.910 Uiso 0.5 1 d D U P D 7 H10I H 0.3923 0.4831 0.4375 1.092 Uiso 0.5 1 calc R U P D 7 H10J H 0.3814 0.5150 0.4705 1.092 Uiso 0.5 1 calc R U P D 7 O66 O 0.4153(9) 0.4714(15) 0.5010(14) 0.966 Uiso 0.5 1 d D U P D 7 C116 C 0.4764(9) 0.4784(10) 0.501(2) 0.900 Uiso 0.5 1 d D U P D 7 H11K H 0.4885 0.5005 0.5183 1.080 Uiso 0.5 1 calc R U P D 7 H11L H 0.4844 0.4820 0.4700 1.080 Uiso 0.5 1 calc R U P D 7 C126 C 0.5101(10) 0.4463(7) 0.5217(15) 0.52(3) Uiso 0.5 1 d D . P D 7 H12K H 0.4853 0.4385 0.5441 0.628 Uiso 0.5 1 calc R U P D 7 H12L H 0.5027 0.4282 0.4976 0.628 Uiso 0.5 1 calc R U P D 7 O17 O 0.3389(10) 0.3741(7) 0.6123(15) 0.830 Uiso 0.5 1 d D U P E -8 C17 C 0.3875(9) 0.3961(9) 0.6054(12) 0.900 Uiso 0.5 1 d D U P E -8 H17A H 0.3736 0.4213 0.6054 1.080 Uiso 0.5 1 calc R U P E -8 H17B H 0.3955 0.3910 0.5748 1.080 Uiso 0.5 1 calc R U P E -8 C27 C 0.4457(8) 0.3949(8) 0.6352(6) 0.283(13) Uiso 0.5 1 d D . P E -8 H27A H 0.4464 0.4156 0.6558 0.340 Uiso 0.5 1 calc R U P E -8 H27B H 0.4455 0.3729 0.6537 0.340 Uiso 0.5 1 calc R U P E -8 O27 O 0.5004(9) 0.3952(9) 0.6186(9) 0.700 Uiso 0.5 1 d D U P E -8 C37 C 0.5092(12) 0.4211(6) 0.5859(7) 0.310(16) Uiso 0.5 1 d D . P E -8 H37A H 0.5311 0.4419 0.6006 0.372 Uiso 0.5 1 calc R U P E -8 H37B H 0.4704 0.4298 0.5709 0.372 Uiso 0.5 1 calc R U P E -8 C47 C 0.5430(9) 0.4055(7) 0.5518(6) 0.326(16) Uiso 0.5 1 d D . P E -8 H47A H 0.5643 0.4262 0.5412 0.392 Uiso 0.5 1 calc R U P E -8 H47B H 0.5736 0.3902 0.5692 0.392 Uiso 0.5 1 calc R U P E -8 O37 O 0.5232(11) 0.3854(6) 0.5131(6) 0.441(16) Uiso 0.5 1 d D . P E -8 C57 C 0.5031(12) 0.3494(6) 0.5107(13) 0.993 Uiso 0.5 1 d D U P E -8 H57A H 0.5065 0.3401 0.5416 1.191 Uiso 0.5 1 calc R U P E -8 H57B H 0.5306 0.3352 0.4953 1.191 Uiso 0.5 1 calc R U P E -8 C67 C 0.4421(9) 0.3420(8) 0.4882(7) 0.39(2) Uiso 0.5 1 d D . P E -8 H67A H 0.4283 0.3234 0.5077 0.467 Uiso 0.5 1 calc R U P E -8 H67B H 0.4207 0.3642 0.4942 0.467 Uiso 0.5 1 calc R U P E -8 O47 O 0.4138(11) 0.3318(6) 0.4453(8) 0.50(2) Uiso 0.5 1 d D . P E -8 C77 C 0.3874(10) 0.3597(9) 0.4162(10) 0.52(3) Uiso 0.5 1 d D . P E -8 H77A H 0.4014 0.3577 0.3869 0.620 Uiso 0.5 1 calc R U P E -8 H77B H 0.3995 0.3836 0.4290 0.620 Uiso 0.5 1 calc R U P E -8 C87 C 0.3217(10) 0.3567(10) 0.4099(17) 0.900 Uiso 0.5 1 d D U P E -8 H87A H 0.3060 0.3789 0.4220 1.080 Uiso 0.5 1 calc R U P E -8 H87B H 0.3074 0.3564 0.3774 1.080 Uiso 0.5 1 calc R U P E -8 O57 O 0.2964(13) 0.3268(10) 0.4292(8) 0.885 Uiso 0.5 1 d D U P E -8 C97 C 0.3227(13) 0.3122(13) 0.4709(9) 0.916 Uiso 0.5 1 d D U P E -8 H97A H 0.3564 0.3278 0.4829 1.099 Uiso 0.5 1 calc R U P E -8 H97B H 0.3392 0.2883 0.4650 1.099 Uiso 0.5 1 calc R U P E -8 C107 C 0.2852(14) 0.3075(16) 0.5071(7) 0.808 Uiso 0.5 1 d D U P E -8 H10K H 0.2713 0.3316 0.5149 0.969 Uiso 0.5 1 calc R U P E -8 H10L H 0.2498 0.2934 0.4946 0.969 Uiso 0.5 1 calc R U P E -8 O67 O 0.311(2) 0.2904(9) 0.5471(7) 0.982 Uiso 0.5 1 d D U P E -8 C117 C 0.2968(16) 0.3068(8) 0.5866(8) 0.979 Uiso 0.5 1 d D U P E -8 H11M H 0.3009 0.2891 0.6114 1.175 Uiso 0.5 1 calc R U P E -8 H11N H 0.2556 0.3156 0.5815 1.175 Uiso 0.5 1 calc R U P E -8 C127 C 0.3389(13) 0.3377(7) 0.598(2) 0.975 Uiso 0.5 1 d D U P E -8 H12M H 0.3694 0.3268 0.6206 1.170 Uiso 0.5 1 calc R U P E -8 H12N H 0.3578 0.3396 0.5707 1.170 Uiso 0.5 1 calc R U P E -8 O1 O 0.2912(12) 0.4382(8) 0.9856(11) 0.369(10) Uiso 0.5 1 d D . P F -9 C1 C 0.2454(16) 0.4154(11) 0.9648(10) 0.369(10) Uiso 0.5 1 d D . P F -9 H1A H 0.2626 0.3966 0.9474 0.442 Uiso 0.5 1 calc R U P F -9 H1B H 0.2175 0.4298 0.9438 0.442 Uiso 0.5 1 calc R U P F -9 C2 C 0.2123(15) 0.3976(8) 0.9983(14) 0.369(10) Uiso 0.5 1 d D . P F -9 H2A H 0.1697 0.3956 0.9867 0.442 Uiso 0.5 1 calc R U P F -9 H2B H 0.2282 0.3733 1.0063 0.442 Uiso 0.5 1 calc R U P F -9 C3 C 0.223(2) 0.4226(10) 1.0378(12) 0.369(10) Uiso 0.5 1 d D . P F -9 H3A H 0.1853 0.4337 1.0439 0.442 Uiso 0.5 1 calc R U P F -9 H3C H 0.2419 0.4101 1.0649 0.442 Uiso 0.5 1 calc R U P F -9 C4 C 0.2627(12) 0.4501(7) 1.0217(13) 0.369(10) Uiso 0.5 1 d D . P F -9 H4A H 0.2394 0.4720 1.0122 0.442 Uiso 0.5 1 calc R U P F -9 H4B H 0.2933 0.4569 1.0470 0.442 Uiso 0.5 1 calc DR U P F -9 O2 O 0.7150(16) 0.2283(8) 0.4929(12) 0.353(11) Uiso 0.4 1 d D . P G -10 C5 C 0.7530(13) 0.2585(11) 0.492(3) 0.353(11) Uiso 0.4 1 d D . P G -10 H5A H 0.7805 0.2541 0.4704 0.423 Uiso 0.4 1 calc R U P G -10 H5B H 0.7767 0.2617 0.5220 0.423 Uiso 0.4 1 calc R U P G -10 C6 C 0.7184(19) 0.2923(8) 0.4794(16) 0.353(11) Uiso 0.4 1 d D . P G -10 H6C H 0.7332 0.3046 0.4542 0.423 Uiso 0.4 1 calc R U P G -10 H6D H 0.7212 0.3091 0.5050 0.423 Uiso 0.4 1 calc R U P G -10 C7 C 0.6557(15) 0.2800(10) 0.4659(15) 0.353(11) Uiso 0.4 1 d D . P G -10 H7A H 0.6287 0.2928 0.4832 0.423 Uiso 0.4 1 calc R U P G -10 H7C H 0.6426 0.2842 0.4337 0.423 Uiso 0.4 1 calc R U P G -10 C8 C 0.6571(13) 0.2405(10) 0.4763(15) 0.353(11) Uiso 0.4 1 d D . P G -10 H8A H 0.6308 0.2355 0.4988 0.423 Uiso 0.4 1 calc R U P G -10 H8B H 0.6419 0.2268 0.4489 0.423 Uiso 0.4 1 calc R U P G -10 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 C1A 0.150(8) 0.146(12) 0.103(9) 0.022(9) -0.013(7) -0.036(8) C2A 0.136(9) 0.183(15) 0.077(6) 0.017(8) 0.009(5) -0.004(11) C3A 0.148(10) 0.124(11) 0.111(8) 0.028(8) -0.018(7) -0.011(10) C4A 0.140(9) 0.146(12) 0.101(6) 0.018(7) 0.016(6) -0.021(10) C5A 0.138(8) 0.130(11) 0.106(7) -0.009(8) 0.021(6) -0.025(8) C6A 0.159(9) 0.127(9) 0.107(6) 0.011(7) 0.011(6) -0.036(7) C7A 0.152(8) 0.140(11) 0.115(7) -0.018(8) 0.047(6) -0.009(8) C8A 0.169(9) 0.125(10) 0.087(6) -0.013(7) 0.000(7) -0.035(8) C9A 0.135(7) 0.128(10) 0.092(7) -0.012(8) 0.021(5) -0.012(7) C10A 0.145(9) 0.133(11) 0.089(6) 0.007(8) -0.011(7) -0.046(9) C11A 0.142(10) 0.129(10) 0.125(9) -0.010(9) 0.007(7) -0.002(9) C12A 0.188(11) 0.116(10) 0.096(7) 0.013(7) 0.020(7) -0.023(9) N1A 0.161(7) 0.136(9) 0.127(6) 0.013(6) 0.025(6) -0.010(7) O1A 0.173(6) 0.146(6) 0.151(5) 0.016(5) -0.002(4) 0.007(5) O2A 0.189(6) 0.147(5) 0.119(4) 0.001(4) 0.025(4) -0.002(4) C13A 0.176(10) 0.165(10) 0.167(9) 0.011(8) 0.029(8) 0.033(9) C14A 0.241(13) 0.180(11) 0.139(8) -0.013(8) 0.007(8) 0.087(10) C15A 0.271(15) 0.189(13) 0.217(13) 0.041(10) 0.088(12) 0.025(12) C16A 0.55(3) 0.195(14) 0.197(12) -0.022(11) -0.029(15) 0.114(16) C21A 0.160(13) 0.195(18) 0.105(8) 0.013(9) 0.014(8) 0.005(13) C22A 0.194(12) 0.179(12) 0.119(7) 0.047(7) 0.016(8) -0.021(12) C23A 0.204(14) 0.218(15) 0.167(10) 0.069(12) 0.022(8) -0.012(15) C24A 0.212(17) 0.198(17) 0.182(12) 0.110(12) -0.009(11) -0.056(14) C25A 0.174(13) 0.237(19) 0.159(10) 0.062(10) 0.018(9) -0.018(14) C26A 0.147(12) 0.167(16) 0.112(8) 0.051(10) -0.004(8) -0.017(12) C27A 0.191(13) 0.152(15) 0.122(9) 0.020(9) -0.011(9) 0.002(12) C28A 0.217(11) 0.133(12) 0.152(11) 0.007(10) 0.006(9) -0.005(9) C29A 0.205(12) 0.146(13) 0.267(19) -0.081(14) 0.028(12) -0.034(10) C30A 0.273(18) 0.203(18) 0.32(2) 0.024(19) 0.027(14) 0.009(16) C31A 0.209(16) 0.20(2) 0.43(3) -0.18(2) 0.031(19) -0.020(14) C32A 0.241(14) 0.154(16) 0.32(2) 0.004(14) -0.037(16) 0.018(13) C33A 0.204(13) 0.158(13) 0.279(19) 0.039(16) 0.025(13) -0.018(11) C34A 0.316(16) 0.170(11) 0.157(9) 0.035(8) -0.015(9) 0.034(10) C35A 0.37(2) 0.197(15) 0.49(3) 0.050(18) 0.09(2) 0.044(15) C36A 0.247(14) 0.333(19) 0.255(14) 0.180(15) -0.075(12) -0.057(12) C41A 0.213(13) 0.120(10) 0.113(7) -0.011(7) 0.043(8) -0.041(9) C42A 0.227(14) 0.126(8) 0.097(8) 0.016(6) 0.024(10) -0.006(8) C43A 0.225(14) 0.106(8) 0.167(13) -0.003(7) 0.055(10) 0.000(8) C44A 0.255(15) 0.141(10) 0.139(9) 0.013(7) 0.019(12) 0.025(10) C45A 0.263(14) 0.137(9) 0.165(12) -0.017(8) 0.079(13) 0.006(8) C46A 0.187(11) 0.163(10) 0.108(9) 0.003(7) 0.003(8) -0.014(8) C47A 0.217(14) 0.125(8) 0.104(9) -0.006(7) 0.034(11) -0.021(8) C48A 0.172(10) 0.148(13) 0.188(12) -0.031(11) 0.076(10) -0.028(10) C49A 0.311(16) 0.145(11) 0.147(10) -0.050(9) 0.008(10) -0.086(10) C50A 0.44(3) 0.173(14) 0.29(2) -0.035(15) 0.13(2) -0.023(18) C51A 0.271(18) 0.23(2) 0.235(16) -0.072(14) -0.012(12) -0.032(16) C52A 0.258(17) 0.141(11) 0.36(2) -0.092(15) 0.028(15) -0.042(13) C53A 0.193(12) 0.132(12) 0.37(2) -0.047(14) 0.031(12) -0.018(10) C54A 0.33(2) 0.282(18) 0.41(2) -0.150(17) -0.010(18) -0.086(16) C1B 0.131(7) 0.149(11) 0.101(8) -0.036(9) 0.010(6) -0.033(7) C2B 0.173(9) 0.115(9) 0.127(10) -0.033(9) 0.038(8) -0.018(7) C3B 0.154(8) 0.132(8) 0.136(9) -0.026(7) 0.010(6) -0.024(6) C4B 0.156(8) 0.214(14) 0.083(8) -0.006(10) 0.001(6) -0.029(8) C5B 0.180(9) 0.206(14) 0.102(10) 0.002(11) -0.002(7) -0.028(9) C6B 0.201(10) 0.212(13) 0.089(7) 0.000(9) 0.022(6) -0.035(9) C7B 0.167(8) 0.200(11) 0.092(7) -0.014(8) 0.001(6) -0.022(7) C8B 0.148(7) 0.184(12) 0.066(7) -0.017(8) 0.017(5) -0.013(7) C9B 0.164(8) 0.172(12) 0.077(7) -0.008(9) 0.012(6) -0.016(8) C10B 0.146(8) 0.197(13) 0.101(10) 0.010(10) 0.018(6) -0.022(8) C11B 0.186(11) 0.247(17) 0.078(9) -0.056(11) 0.011(8) -0.006(11) C12B 0.247(13) 0.199(14) 0.103(10) -0.057(11) 0.040(9) 0.011(10) N1B 0.205(8) 0.230(12) 0.113(9) -0.055(10) 0.000(7) 0.023(8) O1B 0.202(7) 0.215(9) 0.150(7) -0.040(6) 0.013(5) -0.008(7) O2B 0.273(9) 0.352(12) 0.126(6) -0.068(7) 0.036(6) 0.022(8) C13B 0.33(2) 0.36(2) 0.140(10) -0.075(12) 0.017(11) 0.157(16) C14B 0.34(3) 0.171(16) 0.098(10) -0.038(10) -0.037(15) 0.008(16) C15B 0.32(3) 0.151(15) 0.184(17) -0.010(12) 0.022(17) -0.043(15) C16B 0.48(4) 0.24(2) 0.232(19) 0.005(16) -0.10(2) -0.09(2) K1 0.230(3) 0.190(3) 0.166(2) -0.048(2) 0.027(2) -0.008(2) O11 0.230(3) 0.190(3) 0.166(2) -0.048(2) 0.027(2) -0.008(2) C11 0.43(3) 0.205(19) 0.158(14) -0.096(13) 0.060(17) -0.058(19) C21 0.28(3) 0.23(2) 0.205(19) -0.021(15) -0.15(2) 0.057(18) O21 0.322(13) 0.184(8) 0.184(8) -0.027(6) 0.072(9) 0.028(8) C31 0.32(2) 0.157(12) 0.254(19) -0.031(12) 0.092(18) 0.026(14) C41 0.30(2) 0.169(12) 0.262(17) -0.106(13) 0.120(15) -0.021(13) O31 0.261(11) 0.223(10) 0.224(9) 0.000(8) 0.053(8) 0.011(8) C51 0.33(2) 0.231(16) 0.254(19) -0.033(14) 0.028(17) 0.053(16) C61 0.258(16) 0.35(2) 0.249(15) -0.061(15) 0.091(13) -0.003(15) K2 0.1414(15) 0.1514(17) 0.1244(13) 0.0068(12) 0.0075(11) 0.0056(13) O12 0.358(19) 0.42(2) 0.250(11) -0.109(13) 0.054(12) -0.170(17) C12 0.39(3) 0.58(4) 0.31(2) -0.11(3) -0.10(2) 0.27(3) C22 0.242(17) 0.28(2) 0.222(14) -0.067(12) -0.002(12) -0.086(15) O22 0.188(10) 0.359(17) 0.308(14) 0.151(13) -0.026(9) -0.029(11) C32 0.150(12) 0.28(2) 0.33(2) 0.056(15) -0.055(13) 0.039(12) C42 0.189(13) 0.34(2) 0.235(15) 0.127(16) 0.021(11) 0.042(14) O32 0.287(12) 0.227(10) 0.388(17) 0.122(12) 0.180(12) 0.068(10) C52 0.45(3) 0.38(3) 0.170(12) 0.034(14) -0.005(14) -0.26(2) C62 0.41(3) 0.38(3) 0.31(3) 0.05(2) 0.08(2) 0.11(2) O42 0.354(15) 0.354(17) 0.160(7) 0.042(8) 0.015(8) -0.015(11) C72 0.57(3) 0.31(2) 0.368(19) -0.158(15) -0.14(2) 0.157(16) C82 0.57(3) 0.31(2) 0.368(19) -0.158(15) -0.14(2) 0.157(16) O52 0.53(2) 0.355(17) 0.197(9) 0.030(9) -0.027(12) 0.071(17) C92 0.34(3) 0.24(2) 0.56(4) -0.12(2) 0.24(3) 0.001(18) C102 0.28(2) 0.189(17) 0.40(3) 0.080(19) 0.074(19) 0.071(15) O62 0.311(14) 0.241(12) 0.377(16) 0.066(13) 0.197(13) 0.076(11) C112 0.40(3) 0.31(3) 0.67(6) -0.31(4) 0.27(4) -0.19(3) C122 0.52(5) 0.30(3) 0.76(7) -0.27(4) -0.05(5) -0.03(3) K3 0.217(2) 0.261(3) 0.1362(17) 0.0297(17) 0.0241(16) 0.044(2) O13 0.183(7) 0.235(10) 0.197(7) 0.022(7) 0.004(6) 0.036(7) C13 0.248(17) 0.227(16) 0.197(12) 0.019(12) 0.008(11) -0.023(15) C23 0.245(16) 0.40(3) 0.169(12) 0.079(15) 0.088(11) 0.099(16) O23 0.283(11) 0.417(15) 0.205(9) 0.069(9) 0.050(9) 0.181(11) C33 0.25(2) 0.73(5) 0.26(2) 0.13(3) 0.098(17) 0.06(2) C43 0.32(2) 0.245(17) 0.31(2) -0.063(15) 0.071(17) 0.058(15) O33 0.479(19) 0.243(11) 0.289(11) 0.043(8) 0.206(12) 0.019(11) C53 0.50(3) 0.76(5) 0.224(18) 0.12(2) 0.151(17) 0.07(3) C63 0.50(3) 0.76(5) 0.224(18) 0.12(2) 0.151(17) 0.07(3) O43 0.329(16) 0.63(2) 0.244(11) 0.158(13) 0.136(11) 0.254(16) C73 0.31(3) 1.35(12) 0.25(2) 0.34(5) 0.17(2) 0.34(5) C83 0.33(3) 0.85(7) 0.34(3) -0.10(4) 0.14(2) 0.27(4) O53 0.211(10) 0.48(2) 0.159(7) -0.013(9) 0.003(6) 0.124(12) C93 0.36(3) 0.32(3) 0.45(4) -0.01(2) 0.18(3) 0.02(2) C103 0.199(14) 0.212(14) 0.30(2) -0.049(13) -0.055(13) 0.068(11) O63 0.209(8) 0.256(10) 0.191(8) -0.024(7) -0.052(6) 0.013(7) C113 0.31(2) 0.258(18) 0.168(12) -0.007(12) 0.013(14) -0.049(16) C123 0.28(2) 0.31(2) 0.239(15) -0.092(16) 0.090(14) -0.117(18) K4 0.254(7) 0.501(13) 0.204(6) -0.077(7) 0.009(5) 0.026(8) 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' N N 0.0311 0.0180 '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' K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9A C1A C2A 117.0(12) . . ? C8B C1A C2A 124.9(12) . . ? C8B C1A C9A 118.0(12) . . ? C1A C2A C21A 130.8(16) . . ? C3A C2A C1A 122.4(13) . . ? C3A C2A C21A 105.6(14) . . ? C2A C3A K3 108.1(6) . . ? C4A C3A C2A 119.2(14) . . ? C4A C3A K3 75.2(6) . . ? C27A C3A C2A 112.0(13) . . ? C27A C3A C4A 128.8(18) . . ? C27A C3A K3 91.4(7) . . ? C3A C4A C11A 124.2(15) . . ? C3A C4A K3 80.3(5) . . ? C10A C4A C3A 116.3(13) . . ? C10A C4A C11A 119.5(12) . . ? C10A C4A K3 124.3(6) . . ? C11A C4A K3 70.7(7) . . ? C6A C5A C10A 120.8(11) . . ? C6A C5A C12A 120.6(12) . . ? C10A C5A C12A 118.6(12) . . ? C5A C6A H6A 118.0 . . ? C7A C6A C5A 124.1(10) . . ? C7A C6A H6A 118.0 . . ? C6A C7A C8A 118.1(11) . . ? C6A C7A C41A 118.3(10) . . ? C8A C7A C41A 123.5(11) . . ? C7A C8A C1B 122.4(12) . . ? C9A C8A C7A 120.6(12) . . ? C9A C8A C1B 116.1(11) . . ? C1A C9A C10A 116.7(12) . . ? C8A C9A C1A 123.1(12) . . ? C8A C9A C10A 119.9(11) . . ? C4A C10A C9A 122.6(12) . . ? C5A C10A C4A 121.1(13) . . ? C5A C10A C9A 116.2(12) . . ? C4A C11A K3 83.8(7) . . ? N1A C11A C4A 116.1(11) . . ? N1A C11A K3 128.7(6) . . ? O1A C11A C4A 123.5(13) . . ? O1A C11A N1A 120.2(12) . . ? O1A C11A K3 58.0(5) . . ? N1A C12A C5A 117.3(11) . . ? O2A C12A C5A 122.5(12) . . ? O2A C12A N1A 120.0(13) . . ? C11A N1A C13A 116.4(11) . . ? C12A N1A C11A 126.1(11) . . ? C12A N1A C13A 117.5(11) . . ? C11A O1A K3 99.1(6) . . ? C12A O2A K2 152.9(6) . . ? N1A C13A H13A 109.4 . . ? N1A C13A H13B 109.4 . . ? H13A C13A H13B 108.0 . . ? C14A C13A N1A 111.3(9) . . ? C14A C13A H13A 109.4 . . ? C14A C13A H13B 109.4 . . ? C13A C14A H14A 109.2 . . ? C13A C14A H14B 109.2 . . ? H14A C14A H14B 107.9 . . ? C15A C14A C13A 112.0(12) . . ? C15A C14A H14A 109.2 . . ? C15A C14A H14B 109.2 . . ? C14A C15A H15A 108.6 . . ? C14A C15A H15B 108.6 . . ? C14A C15A C16A 114.6(14) . . ? H15A C15A H15B 107.6 . . ? C16A C15A H15A 108.6 . . ? C16A C15A H15B 108.6 . . ? C15A C16A H16A 109.5 . . ? C15A C16A H16B 109.5 . . ? C15A C16A H16C 109.5 . . ? H16A C16A H16B 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C22A C21A C2A 134(2) . . ? C22A C21A C26A 118.4(18) . . ? C26A C21A C2A 106.8(16) . . ? C21A C22A H22A 120.1 . . ? C21A C22A C23A 119.8(14) . . ? C23A C22A H22A 120.1 . . ? C22A C23A H23A 120.3 . . ? C24A C23A C22A 119.5(15) . . ? C24A C23A H23A 120.3 . . ? C23A C24A H24A 119.5 . . ? C25A C24A C23A 121.0(16) . . ? C25A C24A H24A 119.5 . . ? C24A C25A H25A 120.5 . . ? C26A C25A C24A 119.0(17) . . ? C26A C25A H25A 120.5 . . ? C21A C26A C27A 111.4(16) . . ? C25A C26A C21A 122.2(19) . . ? C25A C26A C27A 126(2) . . ? C3A C27A C26A 104.2(13) . . ? C28A C27A C3A 131.4(18) . . ? C28A C27A C26A 123.1(19) . . ? C29A C28A C27A 117.5(13) . . ? C29A C28A C33A 120.0 . . ? C33A C28A C27A 122.4(13) . . ? C28A C29A C34A 128.4(12) . . ? C30A C29A C28A 120.0 . . ? C30A C29A C34A 111.6(12) . . ? C29A C30A H30A 120.0 . . ? C29A C30A C31A 120.0 . . ? C31A C30A H30A 120.0 . . ? C30A C31A C32A 120.0 . . ? C30A C31A C35A 121.7(13) . . ? C32A C31A C35A 118.0(13) . . ? C31A C32A H32A 120.0 . . ? C33A C32A C31A 120.0 . . ? C33A C32A H32A 120.0 . . ? C28A C33A C36A 124.7(13) . . ? C32A C33A C28A 120.0 . . ? C32A C33A C36A 115.2(13) . . ? C29A C34A H34A 107.3 . . ? C29A C34A H34B 113.4 . . ? C29A C34A H34C 107.6 . . ? H34A C34A H34B 109.5 . . ? H34A C34A H34C 109.5 . . ? H34B C34A H34C 109.5 . . ? C31A C35A H35A 106.2 . . ? C31A C35A H35B 108.3 . . ? C31A C35A H35C 113.9 . . ? H35A C35A H35B 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C33A C36A H36A 103.8 . . ? C33A C36A H36B 110.2 . . ? C33A C36A H36C 114.2 . . ? H36A C36A H36B 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C7A C41A H41A 105.3 . . ? C7A C41A C42A 112.7(9) . . ? C42A C41A H41A 105.3 . . ? C48A C41A C7A 112.3(11) . . ? C48A C41A H41A 105.3 . . ? C48A C41A C42A 114.9(11) . . ? C43A C42A C41A 119.6(15) . . ? C43A C42A C47A 120.8(14) . . ? C47A C42A C41A 119.5(12) . . ? C42A C43A H43A 119.6 . . ? C42A C43A C44A 120.9(12) . . ? C44A C43A H43A 119.6 . . ? C43A C44A H44A 121.4 . . ? C45A C44A C43A 117.2(12) . . ? C45A C44A H44A 121.4 . . ? C44A C45A H45A 119.5 . . ? C46A C45A C44A 120.9(14) . . ? C46A C45A H45A 119.5 . . ? C45A C46A H46A 118.2 . . ? C45A C46A C47A 123.5(13) . . ? C47A C46A H46A 118.2 . . ? C46A C47A C42A 116.7(12) . . ? C2B C47A C42A 121.9(15) . . ? C2B C47A C46A 121.4(15) . . ? C49A C48A C41A 117.6(13) . . ? C49A C48A C53A 120.0 . . ? C53A C48A C41A 122.1(13) . . ? C48A C49A H49A 120.0 . . ? C50A C49A C48A 120.0 . . ? C50A C49A H49A 120.0 . . ? C49A C50A H50A 120.0 . . ? C49A C50A C51A 120.0 . . ? C51A C50A H50A 120.0 . . ? C50A C51A C54A 122.2(14) . . ? C52A C51A C50A 120.0 . . ? C52A C51A C54A 117.8(14) . . ? C51A C52A H52A 120.0 . . ? C51A C52A C53A 120.0 . . ? C53A C52A H52A 120.0 . . ? C48A C53A H53A 120.0 . . ? C52A C53A C48A 120.0 . . ? C52A C53A H53A 120.0 . . ? C51A C54A H54A 110.5 . . ? C51A C54A H54B 109.8 . . ? C51A C54A H54C 108.0 . . ? H54A C54A H54B 109.5 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? C8A C1B C2B 121.4(11) . . ? C9B C1B C8A 117.2(13) . . ? C9B C1B C2B 121.3(12) . . ? C47A C2B C1B 127.5(10) . . ? C47A C2B C3B 117.1(13) . . ? C3B C2B C1B 115.0(11) . . ? C2B C3B H3B 117.7 . . ? C4B C3B C2B 124.6(11) . . ? C4B C3B H3B 117.7 . . ? C3B C4B C10B 118.0(12) . . ? C3B C4B C11B 122.6(15) . . ? C10B C4B C11B 118.7(12) . . ? C6B C5B C12B 121.2(14) . . ? C10B C5B C6B 119.3(13) . . ? C10B C5B C12B 119.5(15) . . ? C5B C6B H6B 118.5 . . ? C7B C6B C5B 123.0(10) . . ? C7B C6B H6B 118.5 . . ? C6B C7B H7B 122.1 . . ? C8B C7B C6B 115.8(11) . . ? C8B C7B H7B 122.1 . . ? C1A C8B C9B 115.5(10) . . ? C7B C8B C1A 119.1(14) . . ? C7B C8B C9B 125.3(12) . . ? C1B C9B C8B 125.6(12) . . ? C1B C9B C10B 118.7(13) . . ? C8B C9B C10B 115.6(12) . . ? C4B C10B C9B 118.5(12) . . ? C5B C10B C4B 121.2(14) . . ? C5B C10B C9B 120.4(14) . . ? N1B C11B C4B 116.7(14) . . ? O1B C11B C4B 118.0(14) . . ? O1B C11B N1B 125.2(14) . . ? N1B C12B C5B 115.4(13) . . ? O2B C12B C5B 120.9(16) . . ? O2B C12B N1B 123.5(14) . . ? C11B N1B C12B 128.1(13) . . ? C11B N1B C13B 119.1(14) . . ? C12B N1B C13B 112.7(12) . . ? C11B O1B K1 171.0(10) . . ? C12B O2B K4 149.6(10) . . ? N1B C13B H13C 110.1 . . ? N1B C13B H13D 106.5 . . ? H13C C13B H13D 108.0 . . ? C14B C13B N1B 112.7(10) . . ? C14B C13B H13C 110.0 . . ? C14B C13B H13D 109.3 . . ? C14C C13B N1B 124(3) . . ? C14C C13B H13C 121.3 . . ? C14C C13B H13D 79.0 . . ? C13B C14B H14C 107.9 . . ? C13B C14B H14D 107.9 . . ? H14C C14B H14D 107.2 . . ? C15B C14B C13B 117.7(13) . . ? C15B C14B H14C 107.9 . . ? C15B C14B H14D 107.9 . . ? C14B C15B H15C 110.3 . . ? C14B C15B H15D 110.3 . . ? C14B C15B C16B 106.9(14) . . ? H15C C15B H15D 108.6 . . ? C16B C15B H15C 110.3 . . ? C16B C15B H15D 110.3 . . ? C15B C16B H16D 109.5 . . ? C15B C16B H16E 109.5 . . ? C15B C16B H16F 109.5 . . ? H16D C16B H16E 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C13B C14C H14S 109.4 . . ? C13B C14C H14T 109.4 . . ? H14S C14C H14T 108.0 . . ? C15C C14C C13B 111(2) . . ? C15C C14C H14S 109.4 . . ? C15C C14C H14T 109.4 . . ? C14C C15C H15E 109.3 . . ? C14C C15C H15F 109.3 . . ? C14C C15C C16C 112(2) . . ? H15E C15C H15F 107.9 . . ? C16C C15C H15E 109.3 . . ? C16C C15C H15F 109.3 . . ? C15C C16C H16G 132.8 . . ? C15C C16C H16H 103.3 . . ? C15C C16C H16I 89.8 . . ? H16G C16C H16H 109.5 . . ? H16G C16C H16I 109.5 . . ? H16H C16C H16I 109.5 . . ? O1B K1 O1B 180.0 . 7_656 ? O1B K1 O11 99.7(2) . . ? O1B K1 O11 80.3(2) 7_656 . ? O1B K1 O11 99.7(2) 7_656 7_656 ? O1B K1 O11 80.3(2) . 7_656 ? O1B K1 O21 98.5(3) . 7_656 ? O1B K1 O21 81.5(3) . . ? O1B K1 O21 81.5(3) 7_656 7_656 ? O1B K1 O21 98.5(3) 7_656 . ? O1B K1 O31 81.7(3) . . ? O1B K1 O31 81.7(3) 7_656 7_656 ? O1B K1 O31 98.3(3) . 7_656 ? O1B K1 O31 98.3(3) 7_656 . ? O1B K1 C51 70.5(3) . . ? O1B K1 C51 109.5(3) . 7_656 ? O1B K1 C51 109.5(3) 7_656 . ? O1B K1 C51 70.5(3) 7_656 7_656 ? O11 K1 O11 180.0(3) 7_656 . ? O11 K1 O21 59.4(4) 7_656 7_656 ? O11 K1 O21 120.6(4) . 7_656 ? O11 K1 O21 120.6(4) 7_656 . ? O11 K1 O21 59.4(4) . . ? O11 K1 O31 61.6(3) . 7_656 ? O11 K1 O31 118.4(3) . . ? O11 K1 O31 61.6(3) 7_656 . ? O11 K1 O31 118.4(3) 7_656 7_656 ? O11 K1 C51 137.8(3) . . ? O11 K1 C51 137.8(3) 7_656 7_656 ? O11 K1 C51 42.2(3) . 7_656 ? O11 K1 C51 42.2(3) 7_656 . ? O21 K1 O21 180.0 7_656 . ? O21 K1 O31 120.0(4) . 7_656 ? O21 K1 O31 60.0(4) . . ? O21 K1 O31 120.0(4) 7_656 . ? O21 K1 O31 60.0(4) 7_656 7_656 ? O21 K1 C51 101.5(4) 7_656 . ? O21 K1 C51 78.5(4) 7_656 7_656 ? O21 K1 C51 101.5(4) . 7_656 ? O21 K1 C51 78.5(4) . . ? O31 K1 O31 180.0 . 7_656 ? O31 K1 C51 22.3(2) . . ? O31 K1 C51 157.7(2) 7_656 . ? O31 K1 C51 157.7(2) . 7_656 ? O31 K1 C51 22.3(2) 7_656 7_656 ? C51 K1 C51 179.998(14) . 7_656 ? C11 O11 K1 119.1(10) . . ? C11 O11 C61 116.7(13) . 7_656 ? C11X O11 K1 112(5) . . ? C61 O11 K1 113.6(8) 7_656 . ? C61 O11 C11X 130(4) 7_656 . ? O11 C11 H11A 110.1 . . ? O11 C11 H11B 110.1 . . ? O11 C11 C21 108.0(13) . . ? H11A C11 H11B 108.4 . . ? C21 C11 H11A 110.1 . . ? C21 C11 H11B 110.1 . . ? C11 C21 H21A 110.2 . . ? C11 C21 H21B 110.2 . . ? H21A C21 H21B 108.5 . . ? O21 C21 C11 107.4(14) . . ? O21 C21 H21A 110.2 . . ? O21 C21 H21B 110.2 . . ? O11 C11X H11S 108.2 . . ? O11 C11X H11T 108.1 . . ? O11 C11X C21X 117(8) . . ? H11S C11X H11T 107.3 . . ? C21X C11X H11S 108.2 . . ? C21X C11X H11T 108.2 . . ? C11X C21X H21C 108.3 . . ? C11X C21X H21D 108.3 . . ? H21C C21X H21D 107.4 . . ? O21 C21X C11X 116(6) . . ? O21 C21X H21C 108.3 . . ? O21 C21X H21D 108.3 . . ? C21 O21 K1 116.3(9) . . ? C21X O21 K1 115.7(18) . . ? C31 O21 K1 113.5(10) . . ? C31 O21 C21 112.8(14) . . ? C31 O21 C21X 103(7) . . ? O21 C31 H31A 109.4 . . ? O21 C31 H31B 109.4 . . ? O21 C31 C41 111.1(16) . . ? H31A C31 H31B 108.0 . . ? C41 C31 H31A 109.4 . . ? C41 C31 H31B 109.4 . . ? C31 C41 H41S 110.6 . . ? C31 C41 H41T 110.6 . . ? H41S C41 H41T 108.7 . . ? O31 C41 C31 105.7(14) . . ? O31 C41 H41S 110.6 . . ? O31 C41 H41T 110.6 . . ? C41 O31 K1 114.0(9) . . ? C51 O31 K1 106.8(9) . . ? C51 O31 C41 112.6(13) . . ? K1 C51 H51A 83.8 . . ? K1 C51 H51B 160.2 . . ? O31 C51 K1 50.8(7) . . ? O31 C51 H51A 109.5 . . ? O31 C51 H51B 109.5 . . ? O31 C51 C61 110.6(14) . . ? H51A C51 H51B 108.1 . . ? C61 C51 K1 79.9(9) . . ? C61 C51 H51A 109.5 . . ? C61 C51 H51B 109.5 . . ? O11 C61 C51 113.4(15) 7_656 . ? O11 C61 H61A 108.9 7_656 . ? O11 C61 H61B 108.9 7_656 . ? C51 C61 H61A 108.9 . . ? C51 C61 H61B 108.9 . . ? H61A C61 H61B 107.7 . . ? O2A K2 O12 108.1(3) . . ? O2A K2 O22 94.8(2) . . ? O2A K2 O32 94.1(2) . . ? O2A K2 O42 88.6(3) . . ? O2A K2 C82 92.3(4) . . ? O2A K2 O52 104.1(3) . . ? O2A K2 O62 101.6(3) . . ? O2A K2 O1 160.5(7) . . ? O12 K2 O22 62.1(4) . . ? O12 K2 O32 118.1(4) . . ? O12 K2 O42 163.2(3) . . ? O12 K2 C82 134.8(4) . . ? O12 K2 O52 112.6(4) . . ? O12 K2 O62 59.1(4) . . ? O12 K2 O1 91.4(7) . . ? O22 K2 O32 59.0(3) . . ? O22 K2 O42 116.5(4) . . ? O22 K2 C82 157.6(4) . . ? O22 K2 O52 161.0(4) . . ? O22 K2 O62 121.1(4) . . ? O22 K2 O1 94.4(6) . . ? O32 K2 C82 99.4(3) . . ? O42 K2 O32 57.5(3) . . ? O42 K2 C82 42.5(3) . . ? O42 K2 O1 71.9(7) . . ? O52 K2 O32 116.7(4) . . ? O52 K2 O42 62.9(3) . . ? O52 K2 C82 22.3(3) . . ? O52 K2 O1 67.0(7) . . ? O62 K2 O32 164.2(3) . . ? O62 K2 O42 120.0(4) . . ? O62 K2 C82 77.9(3) . . ? O62 K2 O52 57.3(4) . . ? O62 K2 O1 88.3(6) . . ? O1 K2 O32 76.1(6) . . ? O1 K2 C82 73.1(7) . . ? C12 O12 K2 118.0(10) . . ? C12 O12 C122 113.1(11) . . ? C122 O12 K2 115.1(11) . . ? O12 C12 H12A 109.0 . . ? O12 C12 H12B 109.0 . . ? O12 C12 C22 113.1(13) . . ? H12A C12 H12B 107.8 . . ? C22 C12 H12A 109.0 . . ? C22 C12 H12B 109.0 . . ? C12 C22 H22S 107.7 . . ? C12 C22 H22T 107.7 . . ? H22S C22 H22T 107.1 . . ? O22 C22 C12 118.5(13) . . ? O22 C22 H22S 107.7 . . ? O22 C22 H22T 107.7 . . ? C22 O22 K2 114.2(8) . . ? C22 O22 C32 108.2(10) . . ? C32 O22 K2 126.6(8) . . ? O22 C32 H32S 110.9 . . ? O22 C32 H32T 110.9 . . ? O22 C32 C42 104.2(11) . . ? H32S C32 H32T 108.9 . . ? C42 C32 H32S 110.9 . . ? C42 C32 H32T 110.9 . . ? C32 C42 H42A 107.3 . . ? C32 C42 H42B 107.3 . . ? H42A C42 H42B 106.9 . . ? O32 C42 C32 120.3(12) . . ? O32 C42 H42A 107.3 . . ? O32 C42 H42B 107.3 . . ? C42 O32 K2 109.6(8) . . ? C42 O32 C52 117.4(11) . . ? C52 O32 K2 109.2(9) . . ? O32 C52 H52S 110.2 . . ? O32 C52 H52T 110.2 . . ? O32 C52 C62 107.7(13) . . ? H52S C52 H52T 108.5 . . ? C62 C52 H52S 110.2 . . ? C62 C52 H52T 110.2 . . ? C52 C62 H62A 110.4 . . ? C52 C62 H62B 110.4 . . ? H62A C62 H62B 108.6 . . ? O42 C62 C52 106.8(14) . . ? O42 C62 H62A 110.4 . . ? O42 C62 H62B 110.4 . . ? C62 O42 K2 117.6(9) . . ? C72 O42 K2 109.9(8) . . ? C72 O42 C62 117.9(11) . . ? O42 C72 H72A 109.6 . . ? O42 C72 H72B 109.6 . . ? O42 C72 C82 110.3(13) . . ? H72A C72 H72B 108.1 . . ? C82 C72 H72A 109.6 . . ? C82 C72 H72B 109.6 . . ? K2 C82 H82A 83.8 . . ? K2 C82 H82B 160.2 . . ? C72 C82 K2 81.7(8) . . ? C72 C82 H82A 108.7 . . ? C72 C82 H82B 108.7 . . ? H82A C82 H82B 107.6 . . ? O52 C82 K2 51.6(8) . . ? O52 C82 C72 114.3(13) . . ? O52 C82 H82A 108.7 . . ? O52 C82 H82B 108.7 . . ? C82 O52 K2 106.0(10) . . ? C82 O52 C92 111.7(13) . . ? C92 O52 K2 111.0(9) . . ? O52 C92 H92A 112.2 . . ? O52 C92 H92B 112.2 . . ? O52 C92 C102 98.0(12) . . ? H92A C92 H92B 109.8 . . ? C102 C92 H92A 112.2 . . ? C102 C92 H92B 112.2 . . ? C92 C102 H10A 110.2 . . ? C92 C102 H10B 110.2 . . ? H10A C102 H10B 108.5 . . ? O62 C102 C92 107.6(12) . . ? O62 C102 H10A 110.2 . . ? O62 C102 H10B 110.2 . . ? C102 O62 K2 115.2(8) . . ? C102 O62 C112 116.8(12) . . ? C112 O62 K2 117.4(9) . . ? O62 C112 H11C 109.7 . . ? O62 C112 H11D 109.7 . . ? O62 C112 C122 110.0(15) . . ? H11C C112 H11D 108.2 . . ? C122 C112 H11C 109.7 . . ? C122 C112 H11D 109.7 . . ? O12 C122 C112 106.4(13) . . ? O12 C122 H12C 110.4 . . ? O12 C122 H12D 110.4 . . ? C112 C122 H12C 110.4 . . ? C112 C122 H12D 110.4 . . ? H12C C122 H12D 108.6 . . ? C4A K3 C3A 24.5(2) . . ? C11A K3 C3A 45.4(4) . . ? C11A K3 C4A 25.5(2) . . ? O1A K3 C3A 56.6(3) . . ? O1A K3 C4A 44.7(3) . . ? O1A K3 C11A 22.88(19) . . ? O1A K3 O13 74.6(2) . . ? O1A K3 O23 76.7(3) . . ? O1A K3 O33 115.8(3) . . ? O1A K3 O43 132.8(4) . . ? O1A K3 O53 134.7(3) . . ? O1A K3 O63 109.1(3) . . ? O13 K3 C3A 114.8(3) . . ? O13 K3 C4A 90.3(3) . . ? O13 K3 C11A 72.6(3) . . ? O13 K3 O23 59.8(3) . . ? O13 K3 O33 106.7(3) . . ? O13 K3 O43 149.7(3) . . ? O13 K3 O53 112.1(4) . . ? O13 K3 O63 57.5(3) . . ? O23 K3 C3A 130.7(4) . . ? O23 K3 C4A 120.5(3) . . ? O23 K3 C11A 95.3(4) . . ? O23 K3 O33 54.8(3) . . ? O23 K3 O43 108.6(3) . . ? O23 K3 O53 147.0(3) . . ? O23 K3 O63 111.7(3) . . ? O33 K3 C3A 131.3(4) . . ? O33 K3 C4A 150.3(4) . . ? O33 K3 C11A 138.6(3) . . ? O43 K3 C3A 94.1(4) . . ? O43 K3 C4A 117.9(4) . . ? O43 K3 C11A 137.7(4) . . ? O43 K3 O33 54.0(3) . . ? O43 K3 O63 111.4(4) . . ? O53 K3 C3A 82.3(3) . . ? O53 K3 C4A 90.0(3) . . ? O53 K3 C11A 113.4(3) . . ? O53 K3 O33 105.2(3) . . ? O53 K3 O43 60.7(4) . . ? O53 K3 O63 55.1(4) . . ? O63 K3 C3A 98.7(3) . . ? O63 K3 C4A 84.2(3) . . ? O63 K3 C11A 90.0(3) . . ? O63 K3 O33 125.4(3) . . ? C13 O13 K3 119.1(8) . . ? C13 O13 C123 108.7(11) . . ? C123 O13 K3 122.9(8) . . ? O13 C13 H13E 109.8 . . ? O13 C13 H13F 109.8 . . ? O13 C13 C23 109.5(12) . . ? H13E C13 H13F 108.2 . . ? C23 C13 H13E 109.8 . . ? C23 C13 H13F 109.8 . . ? C13 C23 H23S 108.9 . . ? C13 C23 H23T 108.9 . . ? H23S C23 H23T 107.7 . . ? O23 C23 C13 113.5(12) . . ? O23 C23 H23S 108.9 . . ? O23 C23 H23T 108.9 . . ? C23 O23 K3 110.8(7) . . ? C33 O23 K3 131.0(9) . . ? C33 O23 C23 114.1(10) . . ? O23 C33 H33A 111.0 . . ? O23 C33 H33B 111.0 . . ? O23 C33 C43 103.7(12) . . ? H33A C33 H33B 109.0 . . ? C43 C33 H33A 111.0 . . ? C43 C33 H33B 111.0 . . ? C33 C43 H43S 107.4 . . ? C33 C43 H43T 107.4 . . ? H43S C43 H43T 107.0 . . ? O33 C43 C33 119.5(13) . . ? O33 C43 H43S 107.4 . . ? O33 C43 H43T 107.4 . . ? C43 O33 K3 113.3(8) . . ? C43 O33 C53 115.5(12) . . ? C53 O33 K3 115.1(10) . . ? O33 C53 H53S 110.8 . . ? O33 C53 H53T 110.8 . . ? O33 C53 C63 104.7(14) . . ? H53S C53 H53T 108.9 . . ? C63 C53 H53S 110.8 . . ? C63 C53 H53T 110.8 . . ? C53 C63 H63A 110.8 . . ? C53 C63 H63B 110.8 . . ? H63A C63 H63B 108.9 . . ? O43 C63 C53 104.7(15) . . ? O43 C63 H63A 110.8 . . ? O43 C63 H63B 110.8 . . ? C63 O43 K3 119.4(9) . . ? C63 O43 C73 124.9(12) . . ? C73 O43 K3 107.1(9) . . ? O43 C73 H73A 109.6 . . ? O43 C73 H73B 109.6 . . ? O43 C73 C83 110.4(15) . . ? H73A C73 H73B 108.1 . . ? C83 C73 H73A 109.6 . . ? C83 C73 H73B 109.6 . . ? C73 C83 H83A 109.0 . . ? C73 C83 H83B 109.0 . . ? H83A C83 H83B 107.8 . . ? O53 C83 C73 113.0(16) . . ? O53 C83 H83A 109.0 . . ? O53 C83 H83B 109.0 . . ? C83 O53 K3 112.4(9) . . ? C83 O53 C93 112.2(12) . . ? C93 O53 K3 125.0(10) . . ? O53 C93 H93A 112.6 . . ? O53 C93 H93B 112.6 . . ? O53 C93 C103 95.8(13) . . ? H93A C93 H93B 110.1 . . ? C103 C93 H93A 112.6 . . ? C103 C93 H93B 112.6 . . ? C93 C103 H10C 109.9 . . ? C93 C103 H10D 109.8 . . ? H10C C103 H10D 108.3 . . ? O63 C103 C93 109.1(13) . . ? O63 C103 H10C 109.9 . . ? O63 C103 H10D 109.9 . . ? C103 O63 K3 103.8(7) . . ? C113 O63 K3 111.1(7) . . ? C113 O63 C103 116.0(11) . . ? O63 C113 H11E 109.9 . . ? O63 C113 H11F 109.9 . . ? O63 C113 C123 109.0(12) . . ? H11E C113 H11F 108.3 . . ? C123 C113 H11E 109.9 . . ? C123 C113 H11F 109.9 . . ? O13 C123 C113 109.5(12) . . ? O13 C123 H12E 109.8 . . ? O13 C123 H12F 109.8 . . ? C113 C123 H12E 109.8 . . ? C113 C123 H12F 109.8 . . ? H12E C123 H12F 108.2 . . ? O2B K4 C84 87.7(5) . . ? O14 K4 O2B 125.4(6) . . ? O14 K4 O24 61.7(4) . . ? O14 K4 O34 115.8(5) . . ? O14 K4 O44 157.2(8) . . ? O14 K4 C84 133.0(5) . . ? O14 K4 O54 110.1(5) . . ? O14 K4 O64 58.2(4) . . ? O24 K4 O2B 95.4(4) . . ? O24 K4 O34 57.9(4) . . ? O24 K4 O44 114.0(5) . . ? O24 K4 C84 156.9(5) . . ? O24 K4 O54 152.6(7) . . ? O24 K4 O64 109.7(5) . . ? O34 K4 O2B 80.7(4) . . ? O34 K4 C84 100.3(4) . . ? O34 K4 O64 127.7(6) . . ? O44 K4 O2B 76.4(6) . . ? O44 K4 O34 56.1(4) . . ? O44 K4 C84 44.6(3) . . ? O44 K4 O64 107.8(6) . . ? O54 K4 O2B 109.0(6) . . ? O54 K4 O34 113.0(5) . . ? O54 K4 O44 62.4(4) . . ? O54 K4 C84 23.6(3) . . ? O54 K4 O64 52.7(5) . . ? O64 K4 O2B 149.1(5) . . ? O64 K4 C84 76.3(4) . . ? C14 O14 K4 112.8(10) . . ? C14 O14 C124 115.5(12) . . ? C124 O14 K4 121.0(14) . . ? O14 C14 H14E 109.4 . . ? O14 C14 H14F 109.4 . . ? O14 C14 C24 111.2(13) . . ? H14E C14 H14F 108.0 . . ? C24 C14 H14E 109.4 . . ? C24 C14 H14F 109.4 . . ? C14 C24 H24B 108.2 . . ? C14 C24 H24C 108.2 . . ? H24B C24 H24C 107.3 . . ? O24 C24 C14 116.5(12) . . ? O24 C24 H24B 108.2 . . ? O24 C24 H24C 108.2 . . ? C24 O24 K4 114.3(9) . . ? C34 O24 K4 124.4(11) . . ? C34 O24 C24 109.2(12) . . ? O24 C34 H34D 110.6 . . ? O24 C34 H34E 110.6 . . ? O24 C34 C44 105.5(12) . . ? H34D C34 H34E 108.8 . . ? C44 C34 H34D 110.6 . . ? C44 C34 H34E 110.6 . . ? C34 C44 H44B 107.4 . . ? C34 C44 H44C 107.4 . . ? H44B C44 H44C 106.9 . . ? O34 C44 C34 119.7(14) . . ? O34 C44 H44B 107.4 . . ? O34 C44 H44C 107.4 . . ? C44 O34 K4 113.3(10) . . ? C44 O34 C54 119.6(12) . . ? C54 O34 K4 112.6(12) . . ? O34 C54 H54D 110.3 . . ? O34 C54 H54E 110.3 . . ? O34 C54 C64 107.1(12) . . ? H54D C54 H54E 108.6 . . ? C64 C54 H54D 110.3 . . ? C64 C54 H54E 110.3 . . ? C54 C64 H64A 109.6 . . ? C54 C64 H64B 109.6 . . ? H64A C64 H64B 108.1 . . ? O44 C64 C54 110.3(12) . . ? O44 C64 H64A 109.6 . . ? O44 C64 H64B 109.6 . . ? C64 O44 K4 120.8(10) . . ? C74 O44 K4 109.6(11) . . ? C74 O44 C64 124.2(12) . . ? O44 C74 H74A 108.2 . . ? O44 C74 H74B 108.2 . . ? O44 C74 C84 116.4(13) . . ? H74A C74 H74B 107.3 . . ? C84 C74 H74A 108.2 . . ? C84 C74 H74B 108.2 . . ? K4 C84 H84A 163.1 . . ? K4 C84 H84B 75.4 . . ? C74 C84 K4 83.2(10) . . ? C74 C84 H84A 110.0 . . ? C74 C84 H84B 110.0 . . ? H84A C84 H84B 108.3 . . ? O54 C84 K4 54.3(9) . . ? O54 C84 C74 108.6(16) . . ? O54 C84 H84A 110.0 . . ? O54 C84 H84B 110.0 . . ? C84 O54 K4 102.1(12) . . ? C94 O54 K4 116.1(14) . . ? C94 O54 C84 118.3(13) . . ? O54 C94 H94A 110.6 . . ? O54 C94 H94B 110.6 . . ? O54 C94 C104 105.7(15) . . ? H94A C94 H94B 108.7 . . ? C104 C94 H94A 110.6 . . ? C104 C94 H94B 110.6 . . ? C94 C104 H10E 107.1 . . ? C94 C104 H10F 107.1 . . ? H10E C104 H10F 106.8 . . ? O64 C104 C94 120.9(16) . . ? O64 C104 H10E 107.1 . . ? O64 C104 H10F 107.1 . . ? C104 O64 K4 106.3(13) . . ? C114 O64 K4 118.3(9) . . ? C114 O64 C104 119.7(14) . . ? O64 C114 H11G 108.2 . . ? O64 C114 H11H 108.2 . . ? O64 C114 C124 116.2(12) . . ? H11G C114 H11H 107.4 . . ? C124 C114 H11G 108.2 . . ? C124 C114 H11H 108.2 . . ? O14 C124 C114 115.7(12) . . ? O14 C124 H12G 108.4 . . ? O14 C124 H12H 108.4 . . ? C114 C124 H12G 108.4 . . ? C114 C124 H12H 108.4 . . ? H12G C124 H12H 107.4 . . ? C125 O15 C15 117.7(18) . . ? O15 C15 H15G 106.7 . . ? O15 C15 H15H 106.6 . . ? O15 C15 C25 122.8(15) . . ? H15G C15 H15H 106.6 . . ? C25 C15 H15G 106.7 . . ? C25 C15 H15H 106.6 . . ? C15 C25 H25B 106.6 . . ? C15 C25 H25C 106.7 . . ? H25B C25 H25C 106.6 . . ? O25 C25 C15 122.8(13) . . ? O25 C25 H25B 106.6 . . ? O25 C25 H25C 106.7 . . ? C35 O25 C25 118.6(14) . . ? O25 C35 H35D 109.4 . . ? O25 C35 H35E 109.4 . . ? O25 C35 C45 111.1(12) . . ? H35D C35 H35E 108.0 . . ? C45 C35 H35D 109.4 . . ? C45 C35 H35E 109.5 . . ? C35 C45 H45B 104.7 . . ? C35 C45 H45C 104.8 . . ? H45B C45 H45C 105.8 . . ? O35 C45 C35 130.1(12) . . ? O35 C45 H45B 104.8 . . ? O35 C45 H45C 104.8 . . ? C45 O35 C55 127.3(14) . . ? O35 C55 H55A 107.7 . . ? O35 C55 H55B 107.7 . . ? O35 C55 C65 118.5(14) . . ? H55A C55 H55B 107.1 . . ? C65 C55 H55A 107.7 . . ? C65 C55 H55B 107.7 . . ? C55 C65 H65A 102.6 . . ? C55 C65 H65B 102.6 . . ? H65A C65 H65B 104.9 . . ? O45 C65 C55 138.1(15) . . ? O45 C65 H65A 102.6 . . ? O45 C65 H65B 102.6 . . ? C65 O45 C75 117.8(12) . . ? O45 C75 H75A 109.6 . . ? O45 C75 H75B 109.6 . . ? O45 C75 C85 110.5(13) . . ? H75A C75 H75B 108.1 . . ? C85 C75 H75A 109.6 . . ? C85 C75 H75B 109.6 . . ? C75 C85 H85A 107.8 . . ? C75 C85 H85B 107.8 . . ? H85A C85 H85B 107.1 . . ? O55 C85 C75 118.2(14) . . ? O55 C85 H85A 107.8 . . ? O55 C85 H85B 107.7 . . ? C85 O55 C95 121.5(16) . . ? O55 C95 H95A 107.6 . . ? O55 C95 H95B 107.6 . . ? O55 C95 C105 118.7(13) . . ? H95A C95 H95B 107.1 . . ? C105 C95 H95A 107.6 . . ? C105 C95 H95B 107.6 . . ? C95 C105 H10G 108.0 . . ? C95 C105 H10H 108.0 . . ? H10G C105 H10H 107.2 . . ? O65 C105 C95 117.3(13) . . ? O65 C105 H10G 108.0 . . ? O65 C105 H10H 108.0 . . ? C105 O65 C115 113.8(13) . . ? O65 C115 H11I 110.3 . . ? O65 C115 H11J 110.3 . . ? O65 C115 C125 107.1(11) . . ? H11I C115 H11J 108.6 . . ? C125 C115 H11I 110.3 . . ? C125 C115 H11J 110.3 . . ? O15 C125 C115 140.0(18) . . ? O15 C125 H12I 102.0 . . ? O15 C125 H12J 102.1 . . ? C115 C125 H12I 102.0 . . ? C115 C125 H12J 102.1 . . ? H12I C125 H12J 104.8 . . ? C126 O16 C16 117.7(18) . . ? O16 C16 H16J 106.6 . . ? O16 C16 H16K 106.7 . . ? O16 C16 C26 122.8(15) . . ? H16J C16 H16K 106.6 . . ? C26 C16 H16J 106.6 . . ? C26 C16 H16K 106.7 . . ? C16 C26 H26A 106.6 . . ? C16 C26 H26B 106.6 . . ? H26A C26 H26B 106.6 . . ? O26 C26 C16 122.8(13) . . ? O26 C26 H26A 106.7 . . ? O26 C26 H26B 106.6 . . ? C36 O26 C26 118.6(14) . . ? O26 C36 H36D 109.4 . . ? O26 C36 H36E 109.4 . . ? O26 C36 C46 111.1(12) . . ? H36D C36 H36E 108.0 . . ? C46 C36 H36D 109.4 . . ? C46 C36 H36E 109.4 . . ? C36 C46 H46B 104.8 . . ? C36 C46 H46C 104.8 . . ? H46B C46 H46C 105.8 . . ? O36 C46 C36 130.1(13) . . ? O36 C46 H46B 104.7 . . ? O36 C46 H46C 104.8 . . ? C46 O36 C56 127.3(15) . . ? O36 C56 H56A 107.7 . . ? O36 C56 H56B 107.7 . . ? O36 C56 C66 118.4(14) . . ? H56A C56 H56B 107.1 . . ? C66 C56 H56A 107.7 . . ? C66 C56 H56B 107.7 . . ? C56 C66 H66A 102.6 . . ? C56 C66 H66B 102.6 . . ? H66A C66 H66B 105.0 . . ? O46 C66 C56 137.9(15) . . ? O46 C66 H66A 102.6 . . ? O46 C66 H66B 102.7 . . ? C66 O46 C76 117.8(12) . . ? O46 C76 H76A 109.6 . . ? O46 C76 H76B 109.6 . . ? O46 C76 C86 110.4(13) . . ? H76A C76 H76B 108.1 . . ? C86 C76 H76A 109.6 . . ? C86 C76 H76B 109.6 . . ? C76 C86 H86A 107.8 . . ? C76 C86 H86B 107.8 . . ? C76 C86 O56 145(3) . 2_556 ? H86A C86 H86B 107.1 . . ? O56 C86 C76 118.1(14) . . ? O56 C86 H86A 107.8 . . ? O56 C86 H86A 59.5 2_556 . ? O56 C86 H86B 107.5 2_556 . ? O56 C86 H86B 107.8 . . ? O56 C86 O56 50(2) . 2_556 ? C86 O56 C86 111(4) . 2_556 ? C86 O56 O56 81(3) . 2_556 ? C86 O56 C96 121.3(16) . . ? O56 O56 C86 48.4(16) 2_556 2_556 ? C96 O56 C86 93(3) . 2_556 ? C96 O56 O56 142(4) . 2_556 ? O56 C96 H96A 107.6 . . ? O56 C96 H96B 107.6 . . ? O56 C96 C106 118.7(13) . . ? H96A C96 H96B 107.1 . . ? C106 C96 H96A 107.6 . . ? C106 C96 H96B 107.6 . . ? C96 C106 H10I 108.0 . . ? C96 C106 H10J 108.0 . . ? H10I C106 H10J 107.2 . . ? O66 C106 C96 117.3(13) . . ? O66 C106 H10I 108.0 . . ? O66 C106 H10J 108.0 . . ? C106 O66 C116 113.8(13) . . ? O66 C116 C116 135(4) . 5_666 ? O66 C116 H11K 110.3 . . ? O66 C116 H11L 110.3 . . ? O66 C116 C126 107.1(11) . . ? C116 C116 H11K 38.7 5_666 . ? C116 C116 H11L 71.4 5_666 . ? H11K C116 H11L 108.5 . . ? C126 C116 C116 114.4(17) . 5_666 ? C126 C116 H11K 110.3 . . ? C126 C116 H11L 110.3 . . ? O16 C126 C116 140.0(18) . . ? O16 C126 H12K 102.0 . . ? O16 C126 H12L 102.1 . . ? C116 C126 H12K 102.0 . . ? C116 C126 H12L 102.0 . . ? H12K C126 H12L 104.8 . . ? C127 O17 C17 117.7(19) . . ? O17 C17 H17A 106.6 . . ? O17 C17 H17B 106.6 . . ? O17 C17 C27 122.8(15) . . ? H17A C17 H17B 106.6 . . ? C27 C17 H17A 106.6 . . ? C27 C17 H17B 106.6 . . ? C17 C27 H27A 106.6 . . ? C17 C27 H27B 106.6 . . ? H27A C27 H27B 106.6 . . ? O27 C27 C17 122.8(13) . . ? O27 C27 H27A 106.6 . . ? O27 C27 H27B 106.6 . . ? C37 O27 C27 118.6(14) . . ? O27 C37 H37A 109.4 . . ? O27 C37 H37B 109.4 . . ? O27 C37 C47 111.2(12) . . ? H37A C37 H37B 108.0 . . ? C47 C37 H37A 109.4 . . ? C47 C37 H37B 109.4 . . ? C37 C47 H47A 104.7 . . ? C37 C47 H47B 104.7 . . ? H47A C47 H47B 105.8 . . ? O37 C47 C37 130.1(13) . . ? O37 C47 H47A 104.8 . . ? O37 C47 H47B 104.7 . . ? C47 O37 C57 127.3(14) . . ? O37 C57 H57A 107.7 . . ? O37 C57 H57B 107.7 . . ? O37 C57 C67 118.4(14) . . ? H57A C57 H57B 107.1 . . ? C67 C57 H57A 107.7 . . ? C67 C57 H57B 107.7 . . ? C57 C67 H67A 102.6 . . ? C57 C67 H67B 102.6 . . ? H67A C67 H67B 105.0 . . ? O47 C67 C57 138.0(15) . . ? O47 C67 H67A 102.6 . . ? O47 C67 H67B 102.6 . . ? C67 O47 C77 117.8(12) . . ? O47 C77 H77A 109.6 . . ? O47 C77 H77B 109.6 . . ? O47 C77 C87 110.4(13) . . ? H77A C77 H77B 108.1 . . ? C87 C77 H77A 109.6 . . ? C87 C77 H77B 109.6 . . ? C77 C87 H87A 107.8 . . ? C77 C87 H87B 107.8 . . ? H87A C87 H87B 107.1 . . ? O57 C87 C77 118.1(14) . . ? O57 C87 H87A 107.8 . . ? O57 C87 H87B 107.8 . . ? C87 O57 C97 121.4(17) . . ? O57 C97 H97A 107.6 . . ? O57 C97 H97B 107.6 . . ? O57 C97 C107 118.7(13) . . ? H97A C97 H97B 107.1 . . ? C107 C97 H97A 107.6 . . ? C107 C97 H97B 107.6 . . ? C97 C107 H10K 108.0 . . ? C97 C107 H10L 108.0 . . ? H10K C107 H10L 107.2 . . ? O67 C107 C97 117.3(13) . . ? O67 C107 H10K 108.0 . . ? O67 C107 H10L 107.9 . . ? C107 O67 C117 113.8(13) . . ? O67 C117 H11M 110.3 . . ? O67 C117 H11N 110.3 . . ? O67 C117 C127 107.1(11) . . ? H11M C117 H11N 108.6 . . ? C127 C117 H11M 110.3 . . ? C127 C117 H11N 110.3 . . ? O17 C127 C117 140.0(18) . . ? O17 C127 H12M 102.0 . . ? O17 C127 H12N 102.1 . . ? C117 C127 H12M 102.0 . . ? C117 C127 H12N 102.1 . . ? H12M C127 H12N 104.8 . . ? C1 O1 K2 115(2) . . ? C1 O1 C4 98(2) . . ? C4 O1 K2 136(2) . . ? O1 C1 H1A 109.2 . . ? O1 C1 H1B 109.2 . . ? O1 C1 C2 112.1(17) . . ? H1A C1 H1B 107.9 . . ? C2 C1 H1A 109.2 . . ? C2 C1 H1B 109.2 . . ? C1 C2 H2A 111.1 . . ? C1 C2 H2B 111.1 . . ? H2A C2 H2B 109.1 . . ? C3 C2 C1 103.2(14) . . ? C3 C2 H2A 111.1 . . ? C3 C2 H2B 111.1 . . ? K2 C3 H3A 18.1 2_557 . ? K2 C3 H3C 101.9 2_557 . ? C2 C3 K2 129(3) . 2_557 ? C2 C3 H3A 111.5 . . ? C2 C3 H3C 111.5 . . ? H3A C3 H3C 109.3 . . ? C4 C3 K2 100.7(18) . 2_557 ? C4 C3 C2 101.2(13) . . ? C4 C3 H3A 111.5 . . ? C4 C3 H3C 111.5 . . ? O1 C4 C3 114.3(15) . . ? O1 C4 H4A 108.7 . . ? O1 C4 H4B 108.7 . . ? C3 C4 H4A 108.7 . . ? C3 C4 H4B 108.7 . . ? H4A C4 H4B 107.6 . . ? C8 O2 C5 106.6(17) . . ? O2 C5 H5A 109.4 . . ? O2 C5 H5B 109.4 . . ? O2 C5 C6 111.2(15) . . ? H5A C5 H5B 108.0 . . ? C6 C5 H5A 109.4 . . ? C6 C5 H5B 109.4 . . ? C5 C6 H6C 110.7 . . ? C5 C6 H6D 110.7 . . ? C5 C6 C7 105.1(13) . . ? H6C C6 H6D 108.8 . . ? C7 C6 H6C 110.7 . . ? C7 C6 H6D 110.7 . . ? C6 C7 H7A 110.8 . . ? C6 C7 H7C 110.8 . . ? H7A C7 H7C 108.9 . . ? C8 C7 C6 104.6(13) . . ? C8 C7 H7A 110.8 . . ? C8 C7 H7C 110.8 . . ? O2 C8 C7 112.0(15) . . ? O2 C8 H8A 109.2 . . ? O2 C8 H8B 109.2 . . ? C7 C8 H8A 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? 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 C1A C2A 1.451(13) . ? C1A C9A 1.421(12) . ? C1A C8B 1.412(12) . ? C2A C3A 1.441(12) . ? C2A C21A 1.459(17) . ? C3A C4A 1.437(13) . ? C3A C27A 1.421(14) . ? C3A K3 3.408(9) . ? C4A C10A 1.420(12) . ? C4A C11A 1.447(12) . ? C4A K3 3.342(11) . ? C5A C6A 1.404(11) . ? C5A C10A 1.408(11) . ? C5A C12A 1.476(12) . ? C6A H6A 0.9500 . ? C6A C7A 1.369(11) . ? C7A C8A 1.437(12) . ? C7A C41A 1.488(12) . ? C8A C9A 1.406(11) . ? C8A C1B 1.458(12) . ? C9A C10A 1.512(11) . ? C11A N1A 1.403(12) . ? C11A O1A 1.249(10) . ? C11A K3 3.172(12) . ? C12A N1A 1.359(10) . ? C12A O2A 1.260(10) . ? N1A C13A 1.523(11) . ? O1A K3 2.725(7) . ? O2A K2 2.568(8) . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C13A C14A 1.518(13) . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C14A C15A 1.500(14) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C15A C16A 1.505(16) . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C21A C22A 1.365(14) . ? C21A C26A 1.426(14) . ? C22A H22A 0.9500 . ? C22A C23A 1.419(16) . ? C23A H23A 0.9500 . ? C23A C24A 1.401(16) . ? C24A H24A 0.9500 . ? C24A C25A 1.366(18) . ? C25A H25A 0.9500 . ? C25A C26A 1.362(17) . ? C26A C27A 1.440(15) . ? C27A C28A 1.399(14) . ? C28A C29A 1.3900 . ? C28A C33A 1.3900 . ? C29A C30A 1.3900 . ? C29A C34A 1.514(12) . ? C30A H30A 0.9500 . ? C30A C31A 1.3900 . ? C31A C32A 1.3900 . ? C31A C35A 1.552(12) . ? C32A H32A 0.9500 . ? C32A C33A 1.3900 . ? C33A C36A 1.449(14) . ? C34A H34A 0.9801 . ? C34A H34B 0.9802 . ? C34A H34C 0.9799 . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9801 . ? C41A H41A 1.0000 . ? C41A C42A 1.503(13) . ? C41A C48A 1.483(11) . ? C42A C43A 1.373(13) . ? C42A C47A 1.394(14) . ? C43A H43A 0.9500 . ? C43A C44A 1.401(13) . ? C44A H44A 0.9500 . ? C44A C45A 1.398(13) . ? C45A H45A 0.9500 . ? C45A C46A 1.322(12) . ? C46A H46A 0.9500 . ? C46A C47A 1.384(13) . ? C47A C2B 1.382(14) . ? C48A C49A 1.3900 . ? C48A C53A 1.3900 . ? C49A H49A 0.9500 . ? C49A C50A 1.3900 . ? C50A H50A 0.9500 . ? C50A C51A 1.3900 . ? C51A C52A 1.3900 . ? C51A C54A 1.569(11) . ? C52A H52A 0.9500 . ? C52A C53A 1.3900 . ? C53A H53A 0.9500 . ? C54A H54A 0.9800 . ? C54A H54B 0.9798 . ? C54A H54C 0.9800 . ? C1B C2B 1.462(12) . ? C1B C9B 1.369(12) . ? C2B C3B 1.420(11) . ? C3B H3B 0.9500 . ? C3B C4B 1.404(12) . ? C4B C10B 1.416(12) . ? C4B C11B 1.489(15) . ? C5B C6B 1.433(13) . ? C5B C10B 1.375(13) . ? C5B C12B 1.465(14) . ? C6B H6B 0.9500 . ? C6B C7B 1.421(12) . ? C7B H7B 0.9500 . ? C7B C8B 1.394(12) . ? C8B C9B 1.415(12) . ? C9B C10B 1.501(13) . ? C11B N1B 1.280(14) . ? C11B O1B 1.270(14) . ? C12B N1B 1.411(13) . ? C12B O2B 1.240(13) . ? N1B C13B 1.527(14) . ? O1B K1 2.738(11) . ? O2B K4 3.148(14) . ? C13B H13C 0.9900 . ? C13B H13D 0.9901 . ? C13B C14B 1.468(12) . ? C13B C14C 1.503(16) . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C14B C15B 1.445(12) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C15B C16B 1.558(12) . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C14C H14S 0.9900 . ? C14C H14T 0.9900 . ? C14C C15C 1.500(16) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? C15C C16C 1.510(16) . ? C16C H16G 0.9800 . ? C16C H16H 0.9800 . ? C16C H16I 0.9800 . ? K1 O1B 2.738(11) 7_656 ? K1 O11 2.791(8) . ? K1 O11 2.791(8) 7_656 ? K1 O21 2.815(8) 7_656 ? K1 O21 2.815(8) . ? K1 O31 2.864(9) 7_656 ? K1 O31 2.864(9) . ? K1 C51 3.536(16) . ? K1 C51 3.536(16) 7_656 ? O11 C11 1.383(11) . ? O11 C11X 1.423(8) . ? O11 C61 1.388(13) 7_656 ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C21 1.550(13) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 O21 1.460(11) . ? C11X H11S 0.9900 . ? C11X H11T 0.9900 . ? C11X C21X 1.500(8) . ? C21X H21C 0.9900 . ? C21X H21D 0.9900 . ? C21X O21 1.420(8) . ? O21 C31 1.412(12) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C41 1.492(12) . ? C41 H41S 0.9900 . ? C41 H41T 0.9900 . ? C41 O31 1.452(13) . ? O31 C51 1.404(11) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C51 C61 1.459(12) . ? C61 O11 1.388(13) 7_656 ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? K2 O12 2.755(9) . ? K2 O22 2.757(9) . ? K2 O32 2.908(8) . ? K2 O42 2.895(9) . ? K2 C82 3.526(17) . ? K2 O52 2.877(9) . ? K2 O62 2.850(9) . ? K2 O1 2.90(3) . ? O12 C12 1.373(8) . ? O12 C122 1.437(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C22 1.475(9) . ? C22 H22S 0.9900 . ? C22 H22T 0.9900 . ? C22 O22 1.385(8) . ? O22 C32 1.385(8) . ? C32 H32S 0.9900 . ? C32 H32T 0.9900 . ? C32 C42 1.526(9) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C42 O32 1.372(8) . ? O32 C52 1.407(8) . ? C52 H52S 0.9900 . ? C52 H52T 0.9900 . ? C52 C62 1.475(10) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C62 O42 1.416(8) . ? O42 C72 1.415(9) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C72 C82 1.508(10) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C82 O52 1.393(9) . ? O52 C92 1.430(9) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C92 C102 1.528(10) . ? C102 H10A 0.9900 . ? C102 H10B 0.9900 . ? C102 O62 1.407(8) . ? O62 C112 1.423(9) . ? C112 H11C 0.9900 . ? C112 H11D 0.9900 . ? C112 C122 1.512(11) . ? C122 H12C 0.9900 . ? C122 H12D 0.9900 . ? K3 O13 2.819(8) . ? K3 O23 2.850(8) . ? K3 O33 3.013(9) . ? K3 O43 2.947(9) . ? K3 O53 2.929(10) . ? K3 O63 2.952(9) . ? O13 C13 1.385(9) . ? O13 C123 1.439(9) . ? C13 H13E 0.9900 . ? C13 H13F 0.9900 . ? C13 C23 1.479(9) . ? C23 H23S 0.9900 . ? C23 H23T 0.9900 . ? C23 O23 1.417(8) . ? O23 C33 1.353(9) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C43 1.496(10) . ? C43 H43S 0.9900 . ? C43 H43T 0.9900 . ? C43 O33 1.382(8) . ? O33 C53 1.397(10) . ? C53 H53S 0.9900 . ? C53 H53T 0.9900 . ? C53 C63 1.495(10) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C63 O43 1.393(10) . ? O43 C73 1.422(10) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C73 C83 1.500(11) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C83 O53 1.401(10) . ? O53 C93 1.405(10) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C93 C103 1.502(10) . ? C103 H10C 0.9900 . ? C103 H10D 0.9900 . ? C103 O63 1.457(8) . ? O63 C113 1.431(9) . ? C113 H11E 0.9900 . ? C113 H11F 0.9900 . ? C113 C123 1.501(10) . ? C123 H12E 0.9900 . ? C123 H12F 0.9900 . ? K4 O14 2.792(12) . ? K4 O24 2.822(12) . ? K4 O34 2.952(12) . ? K4 O44 2.897(12) . ? K4 C84 3.48(2) . ? K4 O54 2.891(13) . ? K4 O64 2.993(13) . ? O14 C14 1.412(7) . ? O14 C124 1.430(7) . ? C14 H14E 0.9900 . ? C14 H14F 0.9900 . ? C14 C24 1.481(7) . ? C24 H24B 0.9900 . ? C24 H24C 0.9900 . ? C24 O24 1.418(7) . ? O24 C34 1.412(7) . ? C34 H34D 0.9900 . ? C34 H34E 0.9900 . ? C34 C44 1.495(7) . ? C44 H44B 0.9900 . ? C44 H44C 0.9900 . ? C44 O34 1.398(7) . ? O34 C54 1.404(7) . ? C54 H54D 0.9900 . ? C54 H54E 0.9900 . ? C54 C64 1.493(7) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C64 O44 1.414(7) . ? O44 C74 1.413(7) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C74 C84 1.502(5) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C84 O54 1.426(7) . ? O54 C94 1.417(7) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C94 C104 1.496(7) . ? C104 H10E 0.9900 . ? C104 H10F 0.9900 . ? C104 O64 1.421(7) . ? O64 C114 1.418(7) . ? C114 H11G 0.9900 . ? C114 H11H 0.9900 . ? C114 C124 1.495(7) . ? C124 H12G 0.9900 . ? C124 H12H 0.9900 . ? O15 C15 1.421(6) . ? O15 C125 1.420(6) . ? C15 H15G 0.9900 . ? C15 H15H 0.9900 . ? C15 C25 1.495(6) . ? C25 H25B 0.9900 . ? C25 H25C 0.9900 . ? C25 O25 1.419(6) . ? O25 C35 1.415(6) . ? C35 H35D 0.9900 . ? C35 H35E 0.9900 . ? C35 C45 1.494(6) . ? C45 H45B 0.9900 . ? C45 H45C 0.9900 . ? C45 O35 1.406(6) . ? O35 C55 1.413(6) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C65 1.486(6) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C65 O45 1.414(6) . ? O45 C75 1.435(6) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C75 C85 1.493(6) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C85 O55 1.417(6) . ? O55 C95 1.425(6) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C95 C105 1.499(6) . ? C105 H10G 0.9900 . ? C105 H10H 0.9900 . ? C105 O65 1.421(6) . ? O65 C115 1.425(6) . ? C115 H11I 0.9900 . ? C115 H11J 0.9900 . ? C115 C125 1.506(6) . ? C125 H12I 0.9900 . ? C125 H12J 0.9900 . ? O16 C16 1.421(6) . ? O16 C126 1.419(6) . ? C16 H16J 0.9900 . ? C16 H16K 0.9900 . ? C16 C26 1.495(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 O26 1.419(6) . ? O26 C36 1.415(6) . ? C36 H36D 0.9900 . ? C36 H36E 0.9900 . ? C36 C46 1.495(6) . ? C46 H46B 0.9900 . ? C46 H46C 0.9900 . ? C46 O36 1.406(6) . ? O36 C56 1.413(6) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C56 C66 1.487(6) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C66 O46 1.414(6) . ? O46 C76 1.434(6) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C76 C86 1.494(6) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C86 O56 1.87(5) 2_556 ? C86 O56 1.417(6) . ? O56 C86 1.87(5) 2_556 ? O56 O56 1.46(6) 2_556 ? O56 C96 1.425(6) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C96 C106 1.499(6) . ? C106 H10I 0.9900 . ? C106 H10J 0.9900 . ? C106 O66 1.421(6) . ? O66 C116 1.425(6) . ? C116 C116 1.94(6) 5_666 ? C116 H11K 0.9900 . ? C116 H11L 0.9900 . ? C116 C126 1.506(6) . ? C126 H12K 0.9900 . ? C126 H12L 0.9900 . ? O17 C17 1.421(6) . ? O17 C127 1.419(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C27 1.495(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 O27 1.419(6) . ? O27 C37 1.415(6) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C47 1.494(6) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C47 O37 1.406(6) . ? O37 C57 1.413(6) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C57 C67 1.487(6) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C67 O47 1.414(6) . ? O47 C77 1.435(6) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C77 C87 1.494(6) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C87 O57 1.417(6) . ? O57 C97 1.425(6) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C97 C107 1.499(6) . ? C107 H10K 0.9900 . ? C107 H10L 0.9900 . ? C107 O67 1.421(6) . ? O67 C117 1.425(6) . ? C117 H11M 0.9900 . ? C117 H11N 0.9900 . ? C117 C127 1.506(6) . ? C127 H12M 0.9900 . ? C127 H12N 0.9900 . ? O1 C1 1.421(5) . ? O1 C4 1.424(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.508(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.504(5) . ? C3 K2 3.00(4) 2_557 ? C3 H3A 0.9900 . ? C3 H3C 0.9900 . ? C3 C4 1.502(5) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? O2 C5 1.422(5) . ? O2 C8 1.421(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C6 1.505(5) . ? C6 H6C 0.9900 . ? C6 H6D 0.9900 . ? C6 C7 1.505(5) . ? C7 H7A 0.9900 . ? C7 H7C 0.9900 . ? C7 C8 1.499(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.59334 2 0.40666