#------------------------------------------------------------------------------ #$Date: 2026-05-04 23:24:43 +0100 (Mon, 04 May 2026) $ #$Revision: 305715 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064401.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_7064401 loop_ _publ_author_name 'Pramanik, Abhishek' 'Mandal, Shuvankar' 'Borgohain, Parismita' 'Martins, Daniel O. T. A.' 'Sparkes, Hazel A.' 'Tuna, Floriana' 'Singh, Saurabh Kumar' 'Mohanta, Sasankasekhar' _publ_section_title ; Experimental and theoretical insights into two tri- and tetranuclear DyIII SMMs reveal the unusual superiority of triangular dodecahedral DyIII over square antiprismatic DyIII as an SIM centre ; _journal_issue 15 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6330 _journal_page_last 6346 _journal_paper_doi 10.1039/D6NJ00729E _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C60 H52 Dy3 N6 O18, 2(C6 H16 N), N O3, 0.6(C4 H10 O)' _chemical_formula_sum 'C74.4 H90 Dy3 N9 O21.6' _chemical_formula_weight 1943.45 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-06-11 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2025-11-30 deposited with the CCDC. 2026-03-24 downloaded from the CCDC. ; _cell_angle_alpha 103.9380(10) _cell_angle_beta 96.0700(10) _cell_angle_gamma 90.2660(10) _cell_formula_units_Z 4 _cell_length_a 16.4440(6) _cell_length_b 21.6279(8) _cell_length_c 23.6553(8) _cell_measurement_reflns_used 9591 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 25.46 _cell_measurement_theta_min 2.30 _cell_volume 8115.6(5) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'Bruker Apex suite' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296(2) _diffrn_detector 'Bruker area detector' _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device 'Bruker Apex II kappa CCD area detector' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_unetI/netI 0.0320 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 113465 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.601 _diffrn_reflns_theta_min 1.148 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.809 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.5230 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1092 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.7017. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.591 _exptl_crystal_description block _exptl_crystal_F_000 3881 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _refine_diff_density_max 1.479 _refine_diff_density_min -1.423 _refine_diff_density_rms 0.106 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2405 _refine_ls_number_reflns 29989 _refine_ls_number_restraints 1787 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.0521 _refine_ls_R_factor_gt 0.0384 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+23.5427P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0920 _refine_ls_wR_factor_ref 0.1014 _reflns_Friedel_coverage 0.000 _reflns_number_gt 24816 _reflns_number_total 29989 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00729e2.cif _cod_data_source_block 1 _cod_original_cell_volume 8115.5(5) _cod_original_formula_sum 'C74.40 H90 Dy3 N9 O21.60' _cod_database_code 7064401 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.694 _shelx_estimated_absorpt_t_min 0.603 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C7T-C11T 2.4 with sigma of 0.1 H23C-H22D 1.3 with sigma of 0.1 O14A-N5A \\sim O14-N5 \\sim O36A-N12A \\sim O36-N12 with sigma of 0.01 Dy1-O13A \\sim Dy1-O13 \\sim Dy1-O15A \\sim Dy1-O15 \\sim Dy6-O34A \\sim Dy6-O34 \\sim Dy6-O35 \\sim Dy6- O35A with sigma of 0.01 O13A-N5A \\sim O13-N5 \\sim O15-N5 \\sim O15A-N5A \\sim O35-N12 \\sim O35A-N12A \\sim O34A-N12A \\sim O34- N12 with sigma of 0.01 N15-C1T \\sim N15-C1S \\sim N15-C5T \\sim N15-C5S \\sim N15-C3T \\sim N15-C3S \\sim N16-C7S \\sim N16-C7T \\sim N16-C11S \\sim N16-C11T \\sim N16-C9S \\sim N16-C9T \\sim N17-C17T \\sim N17-C17S \\sim N17-C15T ~ N17-C15S \\sim N17-C13T \\sim N17-C13S \\sim N18-C19S \\sim N18-C19T \\sim N18-C23S \\sim N18-C23T ~ N18-C21S \\sim N18-C21T with sigma of 0.01 C2S-C1S \\sim C2T-C1T \\sim C4T-C3T \\sim C4S-C3S \\sim C6S-C5S \\sim C6T-C5T \\sim C8S-C7S \\sim C8T-C7T \\sim C9T-C10T \\sim C9S-C10S \\sim C12T-C11T \\sim C12S-C11S \\sim C20S-C19S \\sim C20T-C19T \\sim C24S- C23S \\sim C24T-C23T \\sim C22S-C21S \\sim C22T-C21T \\sim C14S-C13S \\sim C14T-C13T \\sim C16T-C15T ~ C16S-C15S \\sim C18S-C17S \\sim C18T-C17T with sigma of 0.01 O24-C89 \\sim O24-C89A \\sim O9-C44A \\sim O9-C44 with sigma of 0.01 C45A-C44A \\sim C45-C44 \\sim C90A-C89A \\sim C90-C89 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C44 \\sim C44A \\sim C45 \\sim C45A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C8S \\sim C12S \\sim N16 \\sim C9S \\sim C7S \\sim C7T \\sim C8T \\sim C9T \\sim C12T \\sim C10S \\sim C11S \\sim C10T \\sim C11T: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 N15 \\sim C4S \\sim C1S \\sim C5S \\sim C6S \\sim C3S \\sim C2S \\sim C5T \\sim C6T \\sim C1T \\sim C2T \\sim C3T \\sim C4T: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006 C17S \\sim N17 \\sim C13S \\sim C16S \\sim C15S \\sim C14S \\sim C18S \\sim C13T \\sim C14T \\sim C15T \\sim C16T \\sim C17T \\sim C18T: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C89 \\sim C89A \\sim C90A \\sim C90: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 O13 \\sim O13A \\sim N5 \\sim N5A \\sim O14A \\sim O14 \\sim O15A \\sim O15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 N12 \\sim O35 \\sim O36 \\sim O35A \\sim N12A \\sim O36A \\sim O34 \\sim O34A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 N18 \\sim C21S \\sim C23S \\sim C24S \\sim C19S \\sim C22S \\sim C23T \\sim C24T \\sim C19T \\sim C21T \\sim C22T \\sim C20S \\sim C20T: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 O1T \\sim C25T \\sim C26T \\sim C27T \\sim C28T \\sim O1S \\sim C25S \\sim C26S \\sim C27S \\sim C28S: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 O2T \\sim C32T \\sim C31T \\sim C30T \\sim C29T \\sim O2S \\sim C32S \\sim C31S \\sim C30S \\sim C29S: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others 1*[Sof(O2S)+Sof(C32S)+Sof(H32D)+Sof(H32E)+Sof(H32F)+Sof(C31S)+Sof(H31C)+ Sof(H31D)+Sof(C30S)+Sof(H30F)+Sof(H30G)+Sof(C29S)+Sof(H29F)+Sof(H29G)+ Sof(H29H)+Sof(O1S)+Sof(C25S)+Sof(H25D)+Sof(H25E)+Sof(H25F)+Sof(C26S)+Sof(H26C)+ Sof(H26D)+Sof(C27S)+Sof(H27C)+Sof(H27D)+Sof(C28S)+Sof(H28D)+Sof(H28E)+ Sof(H28F)]+1*[Sof(O2T)+Sof(C32T)+Sof(H32A)+Sof(H32B)+Sof(H32C)+Sof(C31T)+ Sof(H31A)+Sof(H31B)+Sof(C30T)+Sof(H30D)+Sof(H30E)+Sof(C29T)+Sof(H29C)+ Sof(H29D)+Sof(H29E)+Sof(O1T)+Sof(C25T)+Sof(H25A)+Sof(H25B)+Sof(H25C)+Sof(C26T)+ Sof(H26A)+Sof(H26B)+Sof(C27T)+Sof(H27A)+Sof(H27B)+Sof(C28T)+Sof(H28A)+ Sof(H28B)+Sof(H28C)]=0.6 with esd of 0 Sof(H15D)=Sof(H18B)=Sof(H17C)=Sof(H16A)=Sof(O14A)=Sof(O15A)=Sof(N5A)= Sof(O13A)=Sof(O35A)=Sof(N12A)=Sof(O34A)=Sof(O36A)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)= Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(H6TC)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)= Sof(H2TA)=Sof(H2TB)=Sof(H2TC)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)= Sof(H4TB)=Sof(H4TC)=Sof(C23T)=Sof(H23C)=Sof(H23D)=Sof(C24T)=Sof(H24D)= Sof(H24E)=Sof(H24F)=Sof(C19T)=Sof(H19C)=Sof(H19D)=Sof(C20T)=Sof(H20D)= Sof(H20E)=Sof(H20F)=Sof(C21T)=Sof(H21C)=Sof(H21D)=Sof(C22T)=Sof(H22D)= Sof(H22E)=Sof(H22F)=Sof(C13T)=Sof(H13C)=Sof(H13D)=Sof(C14T)=Sof(H14F)= Sof(H14G)=Sof(H14H)=Sof(C15T)=Sof(H15G)=Sof(H15H)=Sof(C16T)=Sof(H16E)= Sof(H16F)=Sof(H16G)=Sof(C17T)=Sof(H17D)=Sof(H17E)=Sof(C18T)=Sof(H18F)= Sof(H18G)=Sof(H18H)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)= Sof(H8TC)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=Sof(C10T)=Sof(H10I)=Sof(H10J)=Sof(H10K)= Sof(C11T)=Sof(H11E)=Sof(H11F)=Sof(C12T)=Sof(H12G)=Sof(H12H)=Sof(H12I)= Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C89A)=Sof(H89C)=Sof(H89D)=1-FVAR(1) Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=Sof(H15)=Sof(H18A)=Sof(C12S)=Sof(H12D)= Sof(H12E)=Sof(H12F)=Sof(C21S)=Sof(H21A)=Sof(H21B)=Sof(C17S)=Sof(H17A)= Sof(H17B)=Sof(H17)=Sof(C13S)=Sof(H13A)=Sof(H13B)=Sof(O34)=Sof(N12)=Sof(O35)= Sof(O36)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)= Sof(N5)=Sof(O15)=Sof(O14)=Sof(O13)=Sof(H16)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)= Sof(C23S)=Sof(H23A)=Sof(H23B)=Sof(C24S)=Sof(H24A)=Sof(H24B)=Sof(H24C)= Sof(C20S)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C16S)=Sof(H16B)=Sof(H16C)= Sof(H16D)=Sof(C19S)=Sof(H19A)=Sof(H19B)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)= Sof(C15S)=Sof(H15E)=Sof(H15F)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C5S)=Sof(H5SA)= Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=Sof(C10S)=Sof(H10F)=Sof(H10G)= Sof(H10H)=Sof(C14S)=Sof(H14C)=Sof(H14D)=Sof(H14E)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)= Sof(C11S)=Sof(H11C)=Sof(H11D)=Sof(C22S)=Sof(H22A)=Sof(H22B)=Sof(H22C)= Sof(C18S)=Sof(H18C)=Sof(H18D)=Sof(H18E)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(C2S)= Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(1) Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(2) Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(2) Sof(O2S)=Sof(C32S)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31S)=Sof(H31C)= Sof(H31D)=Sof(C30S)=Sof(H30F)=Sof(H30G)=Sof(C29S)=Sof(H29F)=Sof(H29G)= Sof(H29H)=Sof(O1S)=Sof(C25S)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26S)=Sof(H26C)= Sof(H26D)=Sof(C27S)=Sof(H27C)=Sof(H27D)=Sof(C28S)=Sof(H28D)=Sof(H28E)= Sof(H28F)=FVAR(3) Sof(O2T)=Sof(C32T)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31T)=Sof(H31A)= Sof(H31B)=Sof(C30T)=Sof(H30D)=Sof(H30E)=Sof(C29T)=Sof(H29C)=Sof(H29D)= Sof(H29E)=Sof(O1T)=Sof(C25T)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26T)=Sof(H26A)= Sof(H26B)=Sof(C27T)=Sof(H27A)=Sof(H27B)=Sof(C28T)=Sof(H28A)=Sof(H28B)= Sof(H28C)=FVAR(4) 5.a Free rotating group: O2T(C32T,C31T,C30T,C29T), O2S(C32S,C31S,C30S,C29S), O1T(C25T,C26T,C27T,C28T), O1S(C25S,C26S,C27S,C28S) 5.b Ternary CH refined with riding coordinates: N15(H15), N15(H15D), N18(H18A), N18(H18B), N17(H17), N17(H17C), N16(H16), N16(H16A) 5.c Secondary CH2 refined with riding coordinates: C21S(H21A,H21B), C17S(H17A,H17B), C13S(H13A,H13B), C74(H74A,H74B), C89(H89A, H89B), C119(H11A,H11B), C104(H10A,H10B), C59(H59A,H59B), C44(H44A,H44B), C14(H14A,H14B), C29(H29A,H29B), C9S(H9SA,H9SB), C23S(H23A,H23B), C19S(H19A, H19B), C15S(H15E,H15F), C1S(H1SA,H1SB), C5S(H5SA,H5SB), C3S(H3SA,H3SB), C11S(H11C,H11D), C7S(H7SA,H7SB), C5T(H5TA,H5TB), C1T(H1TA,H1TB), C3T(H3TA, H3TB), C23T(H23C,H23D), C19T(H19C,H19D), C21T(H21C,H21D), C13T(H13C,H13D), C15T(H15G,H15H), C17T(H17D,H17E), C7T(H7TA,H7TB), C9T(H9TA,H9TB), C11T(H11E, H11F), C89A(H89C,H89D), C44A(H44C,H44D), C31T(H31A,H31B), C30T(H30D,H30E), C31S(H31C,H31D), C30S(H30F,H30G), C26T(H26A,H26B), C27T(H27A,H27B), C26S(H26C, H26D), C27S(H27C,H27D) 5.d Aromatic/amide H refined with riding coordinates: C12(H12), C108(H108), C109(H109), C110(H110), C112(H112), C114(H114), C115(H115), C116(H116), C117(H117), C72(H72), C71(H71), C70(H70), C69(H69), C67(H67), C63(H63), C64(H64), C65(H65), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C80(H80), C79(H79), C78(H78), C93(H93), C94(H94), C95(H95), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102), C57(H57), C56(H56), C55(H55), C54(H54), C52(H52), C48(H48), C49(H49), C50(H50), C27(H27), C26(H26), C25(H25), C24(H24), C22(H22), C37(H37), C35(H35), C34(H34), C33(H33), C39(H39), C40(H40), C41(H41), C42(H42), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C10(H10), C9(H9), C18(H18), C19(H19), C20(H20) 5.e Idealised Me refined as rotating group: C8S(H8SA,H8SB,H8SC), C12S(H12D,H12E,H12F), C75(H75A,H75B,H75C), C90(H90A,H90B, H90C), C120(H12A,H12B,H12C), C105(H10C,H10D,H10E), C60(H60A,H60B,H60C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C24S(H24A,H24B, H24C), C20S(H20A,H20B,H20C), C16S(H16B,H16C,H16D), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C10S(H10F,H10G,H10H), C14S(H14C,H14D,H14E), C22S(H22A, H22B,H22C), C18S(H18C,H18D,H18E), C2S(H2SA,H2SB,H2SC), C6T(H6TA,H6TB,H6TC), C2T(H2TA,H2TB,H2TC), C4T(H4TA,H4TB,H4TC), C24T(H24D,H24E,H24F), C20T(H20D,H20E, H20F), C22T(H22D,H22E,H22F), C14T(H14F,H14G,H14H), C16T(H16E,H16F,H16G), C18T(H18F,H18G,H18H), C8T(H8TA,H8TB,H8TC), C10T(H10I,H10J,H10K), C12T(H12G, H12H,H12I), C90A(H90D,H90E,H90F), C45A(H45D,H45E,H45F), C32T(H32A,H32B,H32C), C29T(H29C,H29D,H29E), C32S(H32D,H32E,H32F), C29S(H29F,H29G,H29H), C25T(H25A, H25B,H25C), C28T(H28A,H28B,H28C), C25S(H25D,H25E,H25F), C28S(H28D,H28E,H28F) ; _shelx_res_file ; TITL 1 in P-1 1.res created by SHELXL-2017/1 at 15:22:01 on 11-Jun-2019 CELL 0.71073 16.444 21.6279 23.6553 103.938 96.07 90.266 ZERR 4 0.0006 0.0008 0.0008 0.001 0.001 0.001 LATT 1 SFAC C H Dy N O UNIT 297.6 360 12 36 86.4 DFIX 2.4 0.1 C7T C11T DFIX 1.3 0.1 H23c H22d SADI 0.01 O14A N5A O14 N5 O36A N12A O36 N12 SADI 0.01 Dy1 O13A Dy1 O13 Dy1 O15A Dy1 O15 Dy6 O34A Dy6 O34 Dy6 O35 Dy6 O35A SADI 0.01 O13A N5A O13 N5 O15 N5 O15A N5A O35 N12 O35A N12A O34A N12A O34 N12 SADI 0.01 N15 C1T N15 C1S N15 C5T N15 C5S N15 C3T N15 C3S N16 C7S N16 C7T = N16 C11S N16 C11T N16 C9S N16 C9T N17 C17T N17 C17S N17 C15T N17 C15S N17 = C13T N17 C13S N18 C19S N18 C19T N18 C23S N18 C23T N18 C21S N18 C21T SADI 0.01 C2S C1S C2T C1T C4T C3T C4S C3S C6S C5S C6T C5T C8S C7S C8T C7T = C9T C10T C9S C10S C12T C11T C12S C11S C20S C19S C20T C19T C24S C23S C24T = C23T C22S C21S C22T C21T C14S C13S C14T C13T C16T C15T C16S C15S C18S C17S = C18T C17T SADI 0.01 O24 C89 O24 C89A O9 C44A O9 C44 SADI 0.01 C45A C44A C45 C44 C90A C89A C90 C89 SIMU 0.01 0.02 2 C44 C44A C45 C45A SIMU 0.01 0.02 2 C8S C12S N16 C9S C7S C7T C8T C9T C12T C10S C11S C10T C11T SIMU 0.003 0.006 2 N15 C4S C1S C5S C6S C3S C2S C5T C6T C1T C2T C3T C4T SIMU 0.01 0.02 2 C17S N17 C13S C16S C15S C14S C18S C13T C14T C15T C16T C17T = C18T SIMU 0.01 0.02 2 C89 C89A C90A C90 SIMU 0.01 0.02 2 O13 O13A N5 N5A O14A O14 O15A O15 SIMU 0.01 0.02 2 N12 O35 O36 O35A N12A O36A O34 O34A SIMU 0.01 0.02 2 N18 C21S C23S C24S C19S C22S C23T C24T C19T C21T C22T C20S = C20T SIMU 0.01 0.02 2 O1T C25T C26T C27T C28T O1S C25S C26S C27S C28S SIMU 0.01 0.02 2 O2T C32T C31T C30T C29T O2S C32S C31S C30S C29S ISOR 0.01 0.02 O1 SUMP 0.6 0 1 4 1 5 L.S. 4 PLAN 5 SIZE 0.14 0.16 0.2 TEMP 23(2) HTAB N16 O42 BOND $H fmap 2 acta OMIT 1 -3 2 OMIT 1 1 0 OMIT 0 0 2 REM REM REM WGHT 0.041300 23.542702 FVAR 0.04002 0.63823 0.48387 0.32563 0.27444 DY5 3 0.531893 0.920972 0.699807 11.00000 0.03549 0.03239 = 0.02526 0.00569 0.00347 -0.00430 DY6 3 0.716201 1.008150 0.744667 11.00000 0.04799 0.04873 = 0.02551 0.00983 -0.00117 -0.01895 DY4 3 0.365687 0.858290 0.750061 11.00000 0.04363 0.04379 = 0.02761 0.00636 0.00460 -0.01306 DY2 3 0.025668 0.415798 0.699225 11.00000 0.03378 0.03183 = 0.02505 0.00568 0.00118 0.00334 DY3 3 0.206572 0.351497 0.747194 11.00000 0.04127 0.04181 = 0.02522 0.00430 0.00030 0.01197 DY1 3 -0.146125 0.499674 0.744929 11.00000 0.05061 0.05268 = 0.02863 0.01182 0.00884 0.02147 O28 5 0.658231 0.929878 0.664521 11.00000 0.04223 0.04433 = 0.02594 0.00337 0.00615 -0.00813 N10 4 0.553060 0.824939 0.617866 11.00000 0.04092 0.03732 = 0.03739 0.00459 0.00064 -0.00024 O29 5 0.496699 0.822461 0.721844 11.00000 0.05098 0.03624 = 0.03490 0.00909 0.00246 -0.00396 O20 5 0.454091 0.944214 0.778091 11.00000 0.05012 0.04130 = 0.02692 -0.00064 0.00890 -0.01151 N7 4 0.383949 0.898912 0.857796 11.00000 0.04651 0.03973 = 0.02774 0.00362 0.00278 -0.00362 PART 1 C8S 1 0.673124 0.428901 0.909591 21.00000 0.11720 0.11726 = 0.13175 0.01765 -0.00208 -0.01545 AFIX 137 H8SA 2 0.658274 0.437018 0.948824 21.00000 -1.50000 H8SB 2 0.681617 0.468647 0.899437 21.00000 -1.50000 H8SC 2 0.722602 0.405477 0.907192 21.00000 -1.50000 AFIX 0 PART 0 O19 5 0.351501 0.774158 0.784660 11.00000 0.08259 0.04649 = 0.04571 0.00984 0.02107 -0.01781 O22 5 0.394708 0.892930 0.668435 11.00000 0.03950 0.04890 = 0.02494 0.01111 -0.00075 -0.00779 N8 4 0.478830 0.974155 0.619296 11.00000 0.04223 0.04231 = 0.04129 0.01460 0.01250 0.00658 O23 5 0.576044 1.029458 0.719298 11.00000 0.05601 0.03659 = 0.03866 0.00804 0.00784 -0.00806 O24 5 0.299508 0.793663 0.654126 11.00000 0.05340 0.05210 = 0.04100 0.00934 -0.00229 -0.01787 O30 5 0.746337 1.022099 0.646769 11.00000 0.05167 0.05108 = 0.03479 0.01307 0.00597 -0.01235 O25 5 0.745106 1.109525 0.772806 11.00000 0.12024 0.05635 = 0.04240 0.01821 -0.01807 -0.04748 O27 5 0.797315 1.215475 0.753512 11.00000 0.11071 0.05900 = 0.05807 0.02850 -0.01569 -0.04175 N9 4 0.726782 1.033477 0.852525 11.00000 0.04317 0.04459 = 0.03006 0.00810 0.00188 -0.00636 O26 5 0.634875 0.940377 0.776954 11.00000 0.04471 0.04590 = 0.02732 0.01456 -0.00020 -0.01282 O7 5 0.153744 0.391403 0.668206 11.00000 0.03959 0.04852 = 0.02484 0.01000 0.00469 0.00749 N15 4 0.072539 0.104154 0.878202 11.00000 0.11787 0.12029 = 0.14218 0.03669 -0.02086 -0.01278 PART 1 AFIX 13 H15 2 0.049206 0.101346 0.913980 21.00000 -1.20000 AFIX 13 PART 0 PART 2 H15D 2 0.038295 0.103370 0.909521 -21.00000 -1.20000 AFIX 0 PART 0 O11 5 0.125670 0.435825 0.778927 11.00000 0.04282 0.03807 = 0.02778 -0.00077 -0.00254 0.00706 N4 4 0.220256 0.386265 0.854963 11.00000 0.04062 0.03777 = 0.02700 0.00094 0.00055 0.00447 O10 5 0.231489 0.265308 0.776979 11.00000 0.07982 0.04372 = 0.03983 0.00712 -0.01245 0.02004 O12 5 0.292885 0.151829 0.758438 11.00000 0.09519 0.04536 = 0.05593 0.00357 -0.00594 0.03117 O5 5 0.067192 0.315727 0.716037 11.00000 0.04746 0.03079 = 0.03468 0.00480 0.00061 0.00158 N2 4 -0.018757 0.322844 0.613080 11.00000 0.03998 0.03659 = 0.02989 0.00446 0.00355 -0.00310 O4 5 -0.110163 0.426070 0.662772 11.00000 0.04017 0.04791 = 0.02334 0.00640 -0.00019 0.00861 O8 5 -0.012826 0.524567 0.724132 11.00000 0.05167 0.03661 = 0.04211 0.00854 -0.00248 0.00621 N3 4 0.054238 0.474926 0.622984 11.00000 0.03858 0.04675 = 0.03693 0.01589 -0.00501 -0.00432 O9 5 0.243918 0.291986 0.649759 11.00000 0.05853 0.05401 = 0.03321 0.00788 0.01169 0.02274 N1 4 -0.123813 0.519741 0.853248 11.00000 0.04280 0.04531 = 0.03109 0.01083 0.00682 0.00383 O2 5 -0.058252 0.428981 0.773822 11.00000 0.04871 0.05292 = 0.02552 0.01321 0.00824 0.01822 C12 1 -0.005277 0.374451 0.845536 11.00000 0.04188 0.04384 = 0.03721 0.01467 0.00306 -0.00133 AFIX 43 H12 2 0.017120 0.343956 0.817067 11.00000 -1.20000 AFIX 0 O6 5 -0.202913 0.519203 0.647714 11.00000 0.05224 0.04696 = 0.03951 0.01156 -0.00123 0.01608 N18 4 0.508986 0.611026 0.872247 11.00000 0.06899 0.07756 = 0.09180 0.02587 0.00719 -0.00281 PART 1 AFIX 13 H18A 2 0.525983 0.608779 0.912661 21.00000 -1.20000 AFIX 13 PART 0 PART 2 H18B 2 0.528911 0.610097 0.912561 -21.00000 -1.20000 AFIX 0 PART 0 O40 5 0.427039 0.419744 0.940319 11.00000 0.16095 0.16457 = 0.10248 0.06637 -0.01061 0.01991 O42 5 0.499725 0.372957 0.995855 11.00000 0.12749 0.13001 = 0.09567 0.02952 -0.00745 0.02717 C106 1 0.669617 0.927163 0.609440 11.00000 0.03377 0.04656 = 0.02555 0.00564 0.00251 0.00628 C118 1 0.492065 0.767951 0.678771 11.00000 0.03822 0.03778 = 0.04364 0.00614 0.00027 0.00006 O21 5 0.276314 0.663463 0.768591 11.00000 0.09111 0.05219 = 0.05900 0.00941 0.01714 -0.02841 C58 1 0.141148 0.472244 0.834050 11.00000 0.02969 0.03745 = 0.02612 0.00393 0.00289 -0.00332 C53 1 0.192438 0.448726 0.875111 11.00000 0.03650 0.03890 = 0.02850 0.00189 0.00287 0.00048 C23 1 0.018839 0.264351 0.616859 11.00000 0.04533 0.03371 = 0.04198 0.00030 0.00265 -0.00323 C16 1 -0.137035 0.425816 0.608282 11.00000 0.02836 0.04258 = 0.02857 0.00944 -0.00131 -0.00780 O3 5 -0.234755 0.705237 0.762425 11.00000 0.11665 0.06146 = 0.06679 0.02702 0.02819 0.04505 PART 1 C12S 1 0.588078 0.235964 0.918662 21.00000 0.13074 0.10373 = 0.14341 0.03828 -0.01396 -0.00099 AFIX 137 H12D 2 0.561273 0.248214 0.953637 21.00000 -1.50000 H12E 2 0.626749 0.203759 0.922662 21.00000 -1.50000 H12F 2 0.548117 0.219435 0.885739 21.00000 -1.50000 AFIX 0 C21S 1 0.586026 0.606732 0.843928 21.00000 0.08265 0.09062 = 0.09396 0.02059 0.01307 0.00480 AFIX 23 H21A 2 0.619785 0.573437 0.853941 21.00000 -1.20000 H21B 2 0.617025 0.646875 0.856035 21.00000 -1.20000 AFIX 0 PART 0 N14 4 0.438556 0.405098 0.987779 11.00000 0.11188 0.09657 = 0.08604 0.01753 -0.01185 0.00531 PART 1 C17S 1 0.958509 0.764753 0.886940 21.00000 0.07593 0.09229 = 0.13432 0.02727 0.00972 0.01212 AFIX 23 H17A 2 0.932265 0.742067 0.848872 21.00000 -1.20000 H17B 2 0.916722 0.778270 0.912952 21.00000 -1.20000 AFIX 0 PART 0 N17 4 1.007935 0.820504 0.881810 11.00000 0.07442 0.08531 = 0.10570 0.02491 0.00357 0.00743 PART 1 AFIX 13 H17 2 1.024707 0.844781 0.922056 21.00000 -1.20000 AFIX 13 PART 0 PART 2 H17C 2 1.025013 0.847731 0.920858 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C13S 1 1.084885 0.807475 0.853384 21.00000 0.08838 0.09977 = 0.10248 0.02640 0.00918 -0.00808 AFIX 23 H13A 2 1.115530 0.774924 0.867447 21.00000 -1.20000 H13B 2 1.119170 0.845838 0.860994 21.00000 -1.20000 AFIX 0 O34 5 0.863300 1.022152 0.759291 21.00000 0.04539 0.09900 = 0.07564 0.01897 -0.00720 -0.01409 N12 4 0.875826 0.963252 0.754785 21.00000 0.03947 0.09840 = 0.07975 0.03162 -0.00366 0.00276 O35 5 0.814515 0.924751 0.747729 21.00000 0.05431 0.09135 = 0.09971 0.01960 0.01317 -0.00056 O36 5 0.943409 0.940702 0.759202 21.00000 0.05202 0.11507 = 0.11290 0.02450 0.00582 0.00439 PART 0 C107 1 0.717744 0.975093 0.596898 11.00000 0.03738 0.05082 = 0.03425 0.01070 0.00953 0.00334 C108 1 0.732773 0.973795 0.540969 11.00000 0.06666 0.06522 = 0.04321 0.02273 0.01484 -0.00126 AFIX 43 H108 2 0.764165 1.006251 0.533562 11.00000 -1.20000 AFIX 0 C109 1 0.700871 0.923654 0.495109 11.00000 0.08285 0.07637 = 0.02822 0.01372 0.01696 0.00014 AFIX 43 H109 2 0.711576 0.922176 0.456988 11.00000 -1.20000 AFIX 0 C110 1 0.654063 0.876854 0.506076 11.00000 0.07009 0.05421 = 0.02763 -0.00075 0.00521 0.00222 AFIX 43 H110 2 0.633572 0.843343 0.475121 11.00000 -1.20000 AFIX 0 C111 1 0.635819 0.877757 0.562906 11.00000 0.04191 0.04694 = 0.02876 0.00559 0.00277 0.00426 C112 1 0.588101 0.825702 0.572288 11.00000 0.05151 0.04695 = 0.02993 -0.00194 0.00234 0.00233 AFIX 43 H112 2 0.582222 0.788895 0.542055 11.00000 -1.20000 AFIX 0 C113 1 0.517054 0.767418 0.623959 11.00000 0.04275 0.03371 = 0.04923 -0.00045 0.00001 -0.00303 C114 1 0.507318 0.710810 0.579723 11.00000 0.07865 0.04671 = 0.05749 -0.00773 0.00897 -0.01017 AFIX 43 H114 2 0.523137 0.710103 0.542978 11.00000 -1.20000 AFIX 0 C115 1 0.474640 0.656158 0.589871 11.00000 0.09402 0.04362 = 0.07572 -0.01253 0.01763 -0.01320 AFIX 43 H115 2 0.466819 0.619262 0.559828 11.00000 -1.20000 AFIX 0 C116 1 0.453704 0.656597 0.644712 11.00000 0.08166 0.03642 = 0.09905 0.01066 0.01141 -0.00795 AFIX 43 H116 2 0.433278 0.619475 0.652069 11.00000 -1.20000 AFIX 0 C117 1 0.462805 0.711739 0.688869 11.00000 0.06706 0.03638 = 0.06854 0.01480 0.01127 0.00087 AFIX 43 H117 2 0.449149 0.711252 0.725924 11.00000 -1.20000 AFIX 0 N11 4 0.206483 0.907917 0.759128 11.00000 0.04383 0.09461 = 0.09553 0.01550 0.00858 0.00242 O32 5 0.265347 0.940322 0.752009 11.00000 0.08318 0.07681 = 0.16614 0.05524 0.03448 0.01030 O31 5 0.223305 0.854740 0.768919 11.00000 0.06177 0.08975 = 0.09072 0.01883 0.01411 -0.00361 O33 5 0.138765 0.930467 0.762095 11.00000 0.07037 0.16188 = 0.19088 0.00219 0.02267 0.03665 C73 1 0.459985 0.981621 0.833343 11.00000 0.03001 0.03680 = 0.03270 0.00466 0.00248 0.00430 C72 1 0.502578 1.039587 0.848236 11.00000 0.04511 0.03946 = 0.03698 0.00512 0.00648 0.00036 AFIX 43 H72 2 0.527331 1.053794 0.819907 11.00000 -1.20000 AFIX 0 C71 1 0.508417 1.076307 0.904901 11.00000 0.05634 0.03449 = 0.04924 -0.00336 -0.00701 -0.00211 AFIX 43 H71 2 0.538366 1.114697 0.914833 11.00000 -1.20000 AFIX 0 C70 1 0.470043 1.056576 0.947324 11.00000 0.08070 0.04951 = 0.03190 0.00033 0.00255 0.00087 AFIX 43 H70 2 0.473163 1.082041 0.985308 11.00000 -1.20000 AFIX 0 C69 1 0.427725 0.999583 0.932929 11.00000 0.07388 0.05209 = 0.02731 0.00686 0.01324 0.00167 AFIX 43 H69 2 0.401572 0.986555 0.961277 11.00000 -1.20000 AFIX 0 C68 1 0.423096 0.960636 0.876456 11.00000 0.04229 0.03981 = 0.03369 0.00634 0.00437 0.00345 C67 1 0.359542 0.870760 0.895262 11.00000 0.06709 0.06093 = 0.03044 0.01032 0.00973 -0.00902 AFIX 43 H67 2 0.368019 0.893057 0.934367 11.00000 -1.20000 AFIX 0 C66 1 0.320634 0.808719 0.883521 11.00000 0.06106 0.05588 = 0.04467 0.01982 0.01385 -0.00505 C61 1 0.316905 0.763883 0.828713 11.00000 0.05247 0.04833 = 0.04455 0.01750 0.01051 -0.00454 C62 1 0.277087 0.703274 0.822966 11.00000 0.05113 0.05053 = 0.05813 0.02132 0.00636 -0.00701 C74 1 0.232137 0.603196 0.756489 11.00000 0.07134 0.06399 = 0.08772 0.02967 -0.00295 -0.02842 AFIX 23 H74A 2 0.174715 0.609975 0.761167 11.00000 -1.20000 H74B 2 0.253922 0.578275 0.783340 11.00000 -1.20000 AFIX 0 C75 1 0.241831 0.569070 0.694981 11.00000 0.14110 0.06130 = 0.07618 0.00324 -0.00366 -0.03935 AFIX 137 H75A 2 0.298167 0.558820 0.691803 11.00000 -1.50000 H75B 2 0.224939 0.595866 0.669179 11.00000 -1.50000 H75C 2 0.208634 0.530535 0.684332 11.00000 -1.50000 AFIX 0 C63 1 0.245200 0.688655 0.869471 11.00000 0.06772 0.05748 = 0.07028 0.02825 0.02047 -0.01277 AFIX 43 H63 2 0.218775 0.649351 0.864818 11.00000 -1.20000 AFIX 0 C64 1 0.252065 0.731686 0.922823 11.00000 0.10311 0.07735 = 0.06636 0.03315 0.03924 -0.01403 AFIX 43 H64 2 0.231640 0.720928 0.954499 11.00000 -1.20000 AFIX 0 C65 1 0.288488 0.790000 0.929871 11.00000 0.09884 0.07541 = 0.04758 0.01973 0.02609 -0.01746 AFIX 43 H65 2 0.292283 0.818443 0.966512 11.00000 -1.20000 AFIX 0 C76 1 0.361503 0.868230 0.614647 11.00000 0.03455 0.04815 = 0.02916 0.00879 0.00022 0.00269 C81 1 0.375609 0.893980 0.567084 11.00000 0.04924 0.05850 = 0.02969 0.01236 0.00504 0.00080 C82 1 0.426017 0.950825 0.575386 11.00000 0.05881 0.05699 = 0.03185 0.02008 0.00831 0.00679 AFIX 43 H82 2 0.419558 0.972739 0.545941 11.00000 -1.20000 AFIX 0 C83 1 0.514920 1.035681 0.624171 11.00000 0.04608 0.04476 = 0.04664 0.02215 0.02217 0.01126 C84 1 0.504152 1.070477 0.581672 11.00000 0.05721 0.06454 = 0.06501 0.03733 0.01962 0.00885 AFIX 43 H84 2 0.474856 1.052076 0.545641 11.00000 -1.20000 AFIX 0 C85 1 0.535674 1.130897 0.591845 11.00000 0.06542 0.07667 = 0.08358 0.05099 0.01819 0.01437 AFIX 43 H85 2 0.527334 1.153509 0.563007 11.00000 -1.20000 AFIX 0 C86 1 0.579559 1.158461 0.644317 11.00000 0.05840 0.04648 = 0.12186 0.04804 0.03428 0.00781 AFIX 43 H86 2 0.600786 1.199830 0.650944 11.00000 -1.20000 AFIX 0 C87 1 0.592876 1.125283 0.688028 11.00000 0.05970 0.03909 = 0.07381 0.01833 0.00853 0.00093 AFIX 43 H87 2 0.622582 1.144706 0.723627 11.00000 -1.20000 AFIX 0 C88 1 0.561631 1.062669 0.678535 11.00000 0.04270 0.03564 = 0.05386 0.01824 0.01105 0.00439 C80 1 0.334896 0.865936 0.511451 11.00000 0.07512 0.09290 = 0.02564 0.01486 0.00024 -0.00348 AFIX 43 H80 2 0.341830 0.884000 0.480295 11.00000 -1.20000 AFIX 0 C79 1 0.285615 0.813024 0.502098 11.00000 0.09658 0.08846 = 0.03178 0.00237 -0.01203 -0.01682 AFIX 43 H79 2 0.260331 0.794734 0.464677 11.00000 -1.20000 AFIX 0 C78 1 0.272904 0.786108 0.548564 11.00000 0.06994 0.07223 = 0.03934 0.00157 -0.00709 -0.02313 AFIX 43 H78 2 0.240275 0.749293 0.542018 11.00000 -1.20000 AFIX 0 C77 1 0.308645 0.814099 0.603828 11.00000 0.04185 0.05146 = 0.03120 0.00775 -0.00148 -0.00308 PART 2 C89 1 0.247143 0.737901 0.650012 21.00000 0.08996 0.06131 = 0.05271 0.01208 -0.00927 -0.04663 AFIX 23 H89A 2 0.257554 0.722655 0.685375 21.00000 -1.20000 H89B 2 0.258661 0.704006 0.616966 21.00000 -1.20000 AFIX 0 C90 1 0.159034 0.756155 0.642174 21.00000 0.09375 0.07995 = 0.06311 0.00172 0.00724 -0.05072 AFIX 137 H90A 2 0.149609 0.792710 0.672751 21.00000 -1.50000 H90B 2 0.123977 0.721225 0.643978 21.00000 -1.50000 H90C 2 0.147415 0.766155 0.604801 21.00000 -1.50000 AFIX 0 PART 0 C119 1 0.789020 1.078266 0.639042 11.00000 0.07492 0.06608 = 0.05231 0.02145 0.01420 -0.03096 AFIX 23 H11A 2 0.784851 1.113337 0.672899 11.00000 -1.20000 H11B 2 0.762555 1.090432 0.604877 11.00000 -1.20000 AFIX 0 C120 1 0.877191 1.067131 0.631583 11.00000 0.07211 0.13957 = 0.09031 0.04719 0.01591 -0.03583 AFIX 137 H12A 2 0.881662 1.035794 0.595706 11.00000 -1.50000 H12B 2 0.902817 1.052146 0.663955 11.00000 -1.50000 H12C 2 0.903799 1.106292 0.630292 11.00000 -1.50000 AFIX 0 C91 1 0.776129 1.152649 0.818688 11.00000 0.04861 0.04343 = 0.04186 0.00972 -0.00541 -0.01788 C92 1 0.805223 1.211229 0.810597 11.00000 0.05579 0.05157 = 0.04799 0.01167 -0.00282 -0.01657 C104 1 0.826906 1.271649 0.740358 11.00000 0.10464 0.05806 = 0.07695 0.03202 -0.00463 -0.03540 AFIX 23 H10A 2 0.885264 1.277458 0.752296 11.00000 -1.20000 H10B 2 0.799844 1.308485 0.761475 11.00000 -1.20000 AFIX 0 C105 1 0.810121 1.265403 0.676034 11.00000 0.11292 0.08644 = 0.07878 0.04914 0.00747 -0.02283 AFIX 137 H10C 2 0.752468 1.258320 0.664334 11.00000 -1.50000 H10D 2 0.839123 1.230052 0.655489 11.00000 -1.50000 H10E 2 0.827960 1.303814 0.666849 11.00000 -1.50000 AFIX 0 C93 1 0.837515 1.258399 0.857762 11.00000 0.07803 0.05104 = 0.06410 0.01332 0.00089 -0.02590 AFIX 43 H93 2 0.856222 1.296865 0.852089 11.00000 -1.20000 AFIX 0 C94 1 0.842151 1.248672 0.913411 11.00000 0.10323 0.05507 = 0.05128 -0.00426 0.00128 -0.03340 AFIX 43 H94 2 0.863878 1.280919 0.945090 11.00000 -1.20000 AFIX 0 C95 1 0.815405 1.192475 0.922984 11.00000 0.08325 0.05219 = 0.04407 0.00403 0.00392 -0.02156 AFIX 43 H95 2 0.819015 1.186639 0.960846 11.00000 -1.20000 AFIX 0 C96 1 0.782228 1.143289 0.874986 11.00000 0.05128 0.04208 = 0.03685 0.00441 -0.00093 -0.01273 C97 1 0.753287 1.085574 0.888746 11.00000 0.05145 0.04595 = 0.02944 0.00841 -0.00248 -0.00965 AFIX 43 H97 2 0.754082 1.086539 0.928319 11.00000 -1.20000 AFIX 0 C98 1 0.698427 0.981775 0.873802 11.00000 0.03845 0.04003 = 0.02864 0.01052 0.00488 -0.00061 C99 1 0.716344 0.975282 0.930818 11.00000 0.05783 0.04998 = 0.02701 0.00767 -0.00186 -0.00308 AFIX 43 H99 2 0.750968 1.005102 0.957598 11.00000 -1.20000 AFIX 0 C100 1 0.683188 0.925021 0.947904 11.00000 0.07803 0.05026 = 0.03167 0.01728 0.00674 0.00058 AFIX 43 H100 2 0.695244 0.920829 0.986083 11.00000 -1.20000 AFIX 0 C101 1 0.632015 0.880988 0.908010 11.00000 0.06638 0.03857 = 0.04119 0.01875 0.01453 0.00090 AFIX 43 H101 2 0.608217 0.847899 0.920022 11.00000 -1.20000 AFIX 0 C102 1 0.615309 0.884928 0.850601 11.00000 0.04084 0.03708 = 0.03760 0.01065 0.00646 0.00179 AFIX 43 H102 2 0.581854 0.854133 0.823939 11.00000 -1.20000 AFIX 0 C103 1 0.648938 0.935318 0.833037 11.00000 0.03522 0.04166 = 0.02994 0.01185 0.00638 0.00475 C57 1 0.108233 0.531879 0.851318 11.00000 0.04304 0.03493 = 0.03726 0.00733 0.00482 0.00060 AFIX 43 H57 2 0.073268 0.547353 0.824729 11.00000 -1.20000 AFIX 0 C56 1 0.127106 0.568402 0.907786 11.00000 0.06705 0.03054 = 0.04448 0.00127 0.01539 0.00074 AFIX 43 H56 2 0.103994 0.608014 0.919259 11.00000 -1.20000 AFIX 0 C55 1 0.180238 0.546351 0.947383 11.00000 0.07442 0.04599 = 0.02806 -0.00724 0.00441 -0.00563 AFIX 43 H55 2 0.193966 0.571734 0.984991 11.00000 -1.20000 AFIX 0 C54 1 0.212812 0.487080 0.931360 11.00000 0.06072 0.04710 = 0.02830 0.00528 0.00141 0.00013 AFIX 43 H54 2 0.248559 0.472525 0.958137 11.00000 -1.20000 AFIX 0 C52 1 0.248808 0.353994 0.891530 11.00000 0.05092 0.05061 = 0.02478 0.00804 -0.00023 0.00608 AFIX 43 H52 2 0.250401 0.374430 0.931031 11.00000 -1.20000 AFIX 0 C51 1 0.278573 0.290014 0.878544 11.00000 0.04851 0.04679 = 0.03530 0.01426 0.00213 0.00582 C46 1 0.269882 0.249382 0.821998 11.00000 0.04867 0.04444 = 0.03690 0.00903 -0.00167 0.00754 C47 1 0.302863 0.187707 0.814879 11.00000 0.05372 0.04683 = 0.04570 0.00879 -0.00152 0.00650 C48 1 0.340870 0.168147 0.861424 11.00000 0.07817 0.05295 = 0.05797 0.01927 -0.00567 0.02061 AFIX 43 H48 2 0.362504 0.127735 0.855709 11.00000 -1.20000 AFIX 0 C49 1 0.347386 0.208430 0.917403 11.00000 0.09390 0.07211 = 0.05076 0.02526 -0.01219 0.03129 AFIX 43 H49 2 0.372413 0.194502 0.949043 11.00000 -1.20000 AFIX 0 C50 1 0.317354 0.268012 0.926046 11.00000 0.08135 0.06538 = 0.03865 0.01893 -0.00535 0.01740 AFIX 43 H50 2 0.322330 0.294639 0.963590 11.00000 -1.20000 AFIX 0 C59 1 0.327527 0.089455 0.745742 11.00000 0.10095 0.04715 = 0.07197 0.01046 0.01116 0.03273 AFIX 23 H59A 2 0.305014 0.063049 0.768487 11.00000 -1.20000 H59B 2 0.386454 0.092860 0.755385 11.00000 -1.20000 AFIX 0 C60 1 0.306311 0.061186 0.682093 11.00000 0.13285 0.06641 = 0.07074 0.00293 0.01647 0.03915 AFIX 137 H60A 2 0.329572 0.087448 0.660113 11.00000 -1.50000 H60B 2 0.247902 0.058620 0.673069 11.00000 -1.50000 H60C 2 0.327744 0.019218 0.671958 11.00000 -1.50000 AFIX 0 O16 5 0.304370 0.437990 0.750865 11.00000 0.06076 0.08811 = 0.13089 0.04987 -0.00017 -0.00990 N6 4 0.365920 0.404757 0.754872 11.00000 0.04193 0.09456 = 0.06966 0.00096 0.00455 -0.00829 O18 5 0.435182 0.427240 0.755196 11.00000 0.06537 0.15164 = 0.16910 -0.00601 0.01889 -0.03755 O17 5 0.354935 0.350026 0.762395 11.00000 0.05331 0.07926 = 0.09003 0.00361 -0.00465 0.00699 C28 1 0.058504 0.262817 0.671792 11.00000 0.04220 0.03677 = 0.04408 0.00733 0.00433 -0.00431 C27 1 0.090865 0.205558 0.679459 11.00000 0.06522 0.03610 = 0.06054 0.01444 -0.00489 0.00094 AFIX 43 H27 2 0.115654 0.203252 0.716067 11.00000 -1.20000 AFIX 0 C26 1 0.086450 0.152139 0.633129 11.00000 0.06859 0.03134 = 0.09416 0.00383 -0.00470 0.00444 AFIX 43 H26 2 0.108289 0.114247 0.638858 11.00000 -1.20000 AFIX 0 C25 1 0.050222 0.154587 0.578947 11.00000 0.08647 0.04530 = 0.07574 -0.01764 -0.00353 0.01357 AFIX 43 H25 2 0.049006 0.118922 0.547657 11.00000 -1.20000 AFIX 0 C24 1 0.015909 0.209594 0.571068 11.00000 0.06979 0.05247 = 0.05373 -0.01015 -0.00417 0.00610 AFIX 43 H24 2 -0.009987 0.210653 0.534422 11.00000 -1.20000 AFIX 0 C22 1 -0.066575 0.325898 0.567523 11.00000 0.04719 0.04586 = 0.02738 -0.00090 0.00370 -0.00352 AFIX 43 H22 2 -0.069717 0.290364 0.535994 11.00000 -1.20000 AFIX 0 C21 1 -0.116027 0.378850 0.560172 11.00000 0.04034 0.04843 = 0.02522 0.00699 0.00105 -0.00598 C43 1 -0.010060 0.560128 0.685221 11.00000 0.04475 0.03066 = 0.05655 0.01346 -0.00515 -0.00631 C38 1 0.019172 0.536553 0.630970 11.00000 0.03672 0.04079 = 0.05333 0.02025 -0.00927 -0.00731 C37 1 0.093185 0.453225 0.578148 11.00000 0.05423 0.05995 = 0.03737 0.02114 -0.00155 -0.00772 AFIX 43 H37 2 0.090385 0.476433 0.549657 11.00000 -1.20000 AFIX 0 C36 1 0.140633 0.396533 0.567847 11.00000 0.05048 0.05776 = 0.02946 0.01266 0.00283 -0.00378 C35 1 0.163607 0.371028 0.511434 11.00000 0.08229 0.08141 = 0.02712 0.01483 0.00008 0.00144 AFIX 43 H35 2 0.146646 0.390355 0.481254 11.00000 -1.20000 AFIX 0 C34 1 0.210185 0.318604 0.500354 11.00000 0.10597 0.09107 = 0.03165 0.00550 0.02067 0.01683 AFIX 43 H34 2 0.224172 0.302110 0.462691 11.00000 -1.20000 AFIX 0 C33 1 0.237109 0.289423 0.545247 11.00000 0.07495 0.06961 = 0.03948 -0.00013 0.01424 0.01953 AFIX 43 H33 2 0.267001 0.252526 0.537198 11.00000 -1.20000 AFIX 0 C32 1 0.219415 0.315231 0.601046 11.00000 0.04576 0.04839 = 0.03020 0.00513 0.00586 -0.00064 PART 1 C44 1 0.298791 0.238713 0.642462 31.00000 0.06604 0.06425 = 0.04785 0.01010 0.02041 0.03509 AFIX 23 H44A 2 0.277615 0.205796 0.608344 31.00000 -1.20000 H44B 2 0.300443 0.220847 0.676434 31.00000 -1.20000 AFIX 0 C45 1 0.384374 0.258320 0.635120 31.00000 0.06869 0.07832 = 0.06232 0.00612 0.02049 0.03431 AFIX 137 H45A 2 0.403738 0.293527 0.667053 31.00000 -1.50000 H45B 2 0.384098 0.270812 0.598813 31.00000 -1.50000 H45C 2 0.419791 0.223107 0.634817 31.00000 -1.50000 AFIX 0 PART 0 C31 1 0.170399 0.368744 0.613805 11.00000 0.03408 0.04716 = 0.02766 0.00742 0.00398 -0.00440 C39 1 0.016912 0.573716 0.590048 11.00000 0.05299 0.06440 = 0.07570 0.04527 -0.00164 -0.00010 AFIX 43 H39 2 0.035602 0.557325 0.553820 11.00000 -1.20000 AFIX 0 C40 1 -0.012447 0.633818 0.602716 11.00000 0.05954 0.06926 = 0.10619 0.05733 -0.00923 -0.00771 AFIX 43 H40 2 -0.013805 0.658090 0.575105 11.00000 -1.20000 AFIX 0 C41 1 -0.040030 0.658596 0.656190 11.00000 0.05112 0.04615 = 0.12533 0.04232 -0.00574 -0.00100 AFIX 43 H41 2 -0.059110 0.699858 0.664804 11.00000 -1.20000 AFIX 0 C42 1 -0.039616 0.622689 0.697192 11.00000 0.06164 0.03726 = 0.08466 0.01402 -0.00513 -0.00230 AFIX 43 H42 2 -0.058975 0.639830 0.733048 11.00000 -1.20000 AFIX 0 O1 5 -0.169351 0.600403 0.777607 11.00000 0.14841 0.07248 = 0.05070 0.02423 0.03750 0.06279 C1 1 -0.194610 0.637287 0.822835 11.00000 0.06143 0.04833 = 0.04875 0.00759 0.01959 0.01789 C2 1 -0.230970 0.695707 0.817160 11.00000 0.05907 0.05063 = 0.05965 0.01151 0.01945 0.01667 C3 1 -0.256546 0.737350 0.864677 11.00000 0.07329 0.04564 = 0.07492 0.00768 0.01918 0.01524 AFIX 43 H3 2 -0.281194 0.774712 0.860098 11.00000 -1.20000 AFIX 0 C4 1 -0.246244 0.724632 0.919344 11.00000 0.10590 0.06355 = 0.06827 -0.00280 0.03089 0.03514 AFIX 43 H4 2 -0.262764 0.753820 0.951501 11.00000 -1.20000 AFIX 0 C5 1 -0.211687 0.669025 0.926343 11.00000 0.10994 0.06144 = 0.05099 0.00045 0.01994 0.02829 AFIX 43 H5 2 -0.205426 0.660539 0.963251 11.00000 -1.20000 AFIX 0 C6 1 -0.185443 0.624402 0.877993 11.00000 0.05513 0.04646 = 0.04535 0.00768 0.01457 0.00996 C7 1 -0.146853 0.568374 0.890490 11.00000 0.06934 0.05365 = 0.03293 0.00661 0.01027 0.00966 AFIX 43 H7 2 -0.137740 0.567475 0.929756 11.00000 -1.20000 AFIX 0 C8 1 -0.083168 0.469465 0.872851 11.00000 0.04101 0.04129 = 0.02840 0.01151 0.00396 -0.00349 C13 1 -0.049480 0.423866 0.829863 11.00000 0.03555 0.04323 = 0.02885 0.01065 0.00453 0.00031 C11 1 0.005214 0.370879 0.903664 11.00000 0.05583 0.04654 = 0.04736 0.02214 -0.00409 -0.00178 AFIX 43 H11 2 0.036145 0.338814 0.914399 11.00000 -1.20000 AFIX 0 C10 1 -0.030567 0.415272 0.945721 11.00000 0.08439 0.06026 = 0.02894 0.01885 0.00215 0.00502 AFIX 43 H10 2 -0.024950 0.412064 0.984437 11.00000 -1.20000 AFIX 0 C9 1 -0.073896 0.463550 0.930603 11.00000 0.07427 0.05181 = 0.03245 0.00990 0.00972 0.00483 AFIX 43 H9 2 -0.097609 0.492958 0.959195 11.00000 -1.20000 AFIX 0 C14 1 -0.271922 0.760977 0.750641 11.00000 0.08635 0.05069 = 0.09786 0.02387 0.01162 0.02618 AFIX 23 H14A 2 -0.245043 0.798738 0.776816 11.00000 -1.20000 H14B 2 -0.329153 0.760806 0.757200 11.00000 -1.20000 AFIX 0 C15 1 -0.264695 0.762084 0.689119 11.00000 0.12461 0.08403 = 0.09248 0.04612 0.00342 0.03223 AFIX 137 H15A 2 -0.289914 0.723996 0.663467 11.00000 -1.50000 H15B 2 -0.207938 0.764354 0.683372 11.00000 -1.50000 H15C 2 -0.291541 0.798623 0.680571 11.00000 -1.50000 AFIX 0 PART 1 N5 4 -0.302117 0.455328 0.754372 21.00000 0.04881 0.10217 = 0.10328 0.04177 0.02383 -0.00484 O15 5 -0.244773 0.416709 0.743375 21.00000 0.07198 0.09106 = 0.12593 0.02806 0.01003 0.00287 O14 5 -0.370692 0.434331 0.756702 21.00000 0.04958 0.12971 = 0.13309 0.03941 0.02995 -0.01039 O13 5 -0.287666 0.513616 0.759802 21.00000 0.04625 0.10833 = 0.10334 0.03665 0.02678 0.00535 PART 0 C17 1 -0.188559 0.474817 0.597260 11.00000 0.04041 0.04609 = 0.03240 0.00898 0.00270 -0.00132 C18 1 -0.218460 0.476590 0.541752 11.00000 0.05637 0.06631 = 0.04248 0.02166 -0.00658 0.00520 AFIX 43 H18 2 -0.251345 0.509670 0.535412 11.00000 -1.20000 AFIX 0 C19 1 -0.199341 0.428134 0.494084 11.00000 0.07441 0.08043 = 0.03015 0.01819 -0.00575 0.00264 AFIX 43 H19 2 -0.220747 0.428587 0.456194 11.00000 -1.20000 AFIX 0 C20 1 -0.149370 0.380364 0.503300 11.00000 0.05969 0.05848 = 0.02851 0.00586 -0.00159 -0.00747 AFIX 43 H20 2 -0.137260 0.348425 0.471514 11.00000 -1.20000 AFIX 0 C29 1 -0.247746 0.575885 0.641911 11.00000 0.07693 0.06374 = 0.05414 0.01514 -0.00136 0.03566 AFIX 23 H29A 2 -0.230452 0.590607 0.609308 11.00000 -1.20000 H29B 2 -0.234846 0.609544 0.677225 11.00000 -1.20000 AFIX 0 C30 1 -0.337879 0.562676 0.632005 11.00000 0.07280 0.14575 = 0.08436 0.03545 -0.00042 0.04995 AFIX 137 H30A 2 -0.355054 0.547575 0.663973 11.00000 -1.50000 H30B 2 -0.351102 0.530837 0.596069 11.00000 -1.50000 H30C 2 -0.365508 0.601113 0.629594 11.00000 -1.50000 AFIX 0 N16 4 0.569429 0.334364 0.886388 11.00000 0.09350 0.09600 = 0.08860 0.02631 -0.00994 0.00685 PART 1 AFIX 13 H16 2 0.544423 0.355395 0.921571 21.00000 -1.20000 AFIX 13 PART 0 PART 2 H16A 2 0.541482 0.350769 0.921317 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C9S 1 0.498814 0.298746 0.845928 21.00000 0.10793 0.10805 = 0.07967 0.01403 -0.01230 0.01062 AFIX 23 H9SA 2 0.452104 0.325695 0.844092 21.00000 -1.20000 H9SB 2 0.482536 0.261252 0.858181 21.00000 -1.20000 AFIX 0 C23S 1 0.463151 0.671000 0.877726 21.00000 0.06262 0.08577 = 0.11175 0.03241 0.01769 0.00089 AFIX 23 H23A 2 0.421171 0.671986 0.903789 21.00000 -1.20000 H23B 2 0.436996 0.673621 0.839685 21.00000 -1.20000 AFIX 0 C24S 1 0.526504 0.728837 0.903257 21.00000 0.09385 0.07714 = 0.15695 0.02430 0.03456 -0.00327 AFIX 137 H24A 2 0.542948 0.731296 0.943925 21.00000 -1.50000 H24B 2 0.501354 0.767764 0.899301 21.00000 -1.50000 H24C 2 0.573632 0.722529 0.882030 21.00000 -1.50000 AFIX 0 PART 0 O38 5 -0.104504 0.092870 1.017849 11.00000 0.14059 0.17960 = 0.11069 0.02755 0.00557 -0.00570 N13 4 -0.057337 0.086881 0.979821 11.00000 0.11507 0.11490 = 0.10901 0.02001 -0.01589 0.00064 O39 5 -0.067670 0.048808 0.931970 11.00000 0.15859 0.14545 = 0.11852 -0.02411 -0.01547 -0.00660 O37 5 0.003135 0.125228 0.988756 11.00000 0.13193 0.13615 = 0.12366 0.01067 -0.00537 -0.03448 O41 5 0.391953 0.418233 1.025241 11.00000 0.13509 0.15245 = 0.10089 0.01284 0.02683 0.02087 PART 1 C20S 1 0.381713 0.552210 0.886827 21.00000 0.08337 0.08587 = 0.12063 0.03233 0.00614 -0.02540 AFIX 137 H20A 2 0.404573 0.547951 0.924708 21.00000 -1.50000 H20B 2 0.345180 0.516550 0.868690 21.00000 -1.50000 H20C 2 0.352153 0.590943 0.891116 21.00000 -1.50000 AFIX 0 C16S 1 0.879378 0.883374 0.890912 21.00000 0.09700 0.09358 = 0.14418 0.01989 -0.00812 0.02352 AFIX 137 H16B 2 0.895155 0.919799 0.922571 21.00000 -1.50000 H16C 2 0.863280 0.848618 0.906434 21.00000 -1.50000 H16D 2 0.834305 0.893837 0.865988 21.00000 -1.50000 AFIX 0 C19S 1 0.453187 0.554174 0.847097 21.00000 0.08161 0.08447 = 0.11138 0.01292 0.00359 -0.00963 AFIX 23 H19A 2 0.484259 0.515709 0.843969 21.00000 -1.20000 H19B 2 0.429840 0.555504 0.808012 21.00000 -1.20000 AFIX 0 C4S 1 0.171967 0.025086 0.909681 21.00000 0.12067 0.12573 = 0.14563 0.03255 -0.02304 -0.00876 AFIX 137 H4SA 2 0.151179 0.038005 0.947036 21.00000 -1.50000 H4SB 2 0.222517 0.047947 0.910772 21.00000 -1.50000 H4SC 2 0.181270 -0.019840 0.901042 21.00000 -1.50000 AFIX 0 C15S 1 0.954442 0.863309 0.854107 21.00000 0.09487 0.09099 = 0.12586 0.03715 -0.00525 0.01271 AFIX 23 H15E 2 0.934539 0.841333 0.814209 21.00000 -1.20000 H15F 2 0.985705 0.901027 0.852908 21.00000 -1.20000 AFIX 0 C1S 1 -0.001900 0.115476 0.840573 21.00000 0.12002 0.12361 = 0.14225 0.03673 -0.01999 -0.01345 AFIX 23 H1SA 2 -0.031331 0.151056 0.861432 21.00000 -1.20000 H1SB 2 -0.038069 0.077961 0.829987 21.00000 -1.20000 AFIX 0 C5S 1 0.136609 0.155333 0.901744 21.00000 0.11961 0.12183 = 0.14450 0.03549 -0.02072 -0.01268 AFIX 23 H5SA 2 0.174805 0.156210 0.873361 21.00000 -1.20000 H5SB 2 0.166584 0.149613 0.937614 21.00000 -1.20000 AFIX 0 C6S 1 0.085486 0.218565 0.913785 21.00000 0.12707 0.12607 = 0.15333 0.03524 -0.02000 -0.01259 AFIX 137 H6SA 2 0.064990 0.224752 0.951207 21.00000 -1.50000 H6SB 2 0.040468 0.214711 0.883675 21.00000 -1.50000 H6SC 2 0.120157 0.254383 0.913736 21.00000 -1.50000 AFIX 0 C10S 1 0.535650 0.279586 0.784346 21.00000 0.14986 0.13261 = 0.10720 -0.01186 -0.01169 0.01249 AFIX 137 H10F 2 0.575198 0.311626 0.782488 21.00000 -1.50000 H10G 2 0.492322 0.276322 0.753112 21.00000 -1.50000 H10H 2 0.561536 0.239312 0.780482 21.00000 -1.50000 AFIX 0 C14S 1 1.054110 0.783391 0.785163 21.00000 0.12566 0.12837 = 0.10932 0.00600 0.03270 -0.01443 AFIX 137 H14C 2 1.007772 0.807257 0.775605 21.00000 -1.50000 H14D 2 1.038678 0.738948 0.776269 21.00000 -1.50000 H14E 2 1.097384 0.789495 0.762616 21.00000 -1.50000 AFIX 0 C3S 1 0.107485 0.040183 0.860479 21.00000 0.11993 0.12257 = 0.14313 0.03498 -0.02068 -0.01183 AFIX 23 H3SA 2 0.133830 0.037471 0.825194 21.00000 -1.20000 H3SB 2 0.063441 0.008165 0.851329 21.00000 -1.20000 AFIX 0 C11S 1 0.634503 0.296250 0.908661 21.00000 0.09934 0.09980 = 0.10968 0.02398 -0.01418 0.00068 AFIX 23 H11C 2 0.663491 0.320639 0.945122 21.00000 -1.20000 H11D 2 0.673445 0.283293 0.880292 21.00000 -1.20000 AFIX 0 C22S 1 0.556681 0.590236 0.775096 21.00000 0.13208 0.13525 = 0.10617 0.02416 0.03368 0.00979 AFIX 137 H22A 2 0.498081 0.585862 0.768904 21.00000 -1.50000 H22B 2 0.580001 0.551014 0.756310 21.00000 -1.50000 H22C 2 0.574366 0.623943 0.758805 21.00000 -1.50000 AFIX 0 C18S 1 1.021563 0.721092 0.912871 21.00000 0.09822 0.08773 = 0.16454 0.04703 0.02988 0.01435 AFIX 137 H18C 2 1.044460 0.743414 0.951464 21.00000 -1.50000 H18D 2 1.064550 0.710744 0.888010 21.00000 -1.50000 H18E 2 0.993987 0.682590 0.914893 21.00000 -1.50000 AFIX 0 C7S 1 0.601796 0.388477 0.865461 21.00000 0.10418 0.10386 = 0.10306 0.03674 -0.00382 -0.00275 AFIX 23 H7SA 2 0.557350 0.416385 0.859576 21.00000 -1.20000 H7SB 2 0.622098 0.371800 0.827890 21.00000 -1.20000 AFIX 0 C2S 1 0.027667 0.130692 0.783636 21.00000 0.12717 0.13291 = 0.14274 0.03941 -0.01761 -0.01484 AFIX 137 H2SA 2 0.084789 0.122146 0.782542 21.00000 -1.50000 H2SB 2 0.019193 0.174758 0.784391 21.00000 -1.50000 H2SC 2 -0.003063 0.104394 0.749469 21.00000 -1.50000 AFIX 0 PART 0 PART 2 O14A 5 -0.361789 0.386469 0.737449 -21.00000 0.06728 0.13681 = 0.11795 0.03709 0.00312 -0.02959 O15A 5 -0.240409 0.431030 0.777633 -21.00000 0.06283 0.10117 = 0.10890 0.03590 -0.00202 -0.01339 N5A 4 -0.305739 0.425554 0.743125 -21.00000 0.05406 0.10768 = 0.10810 0.04097 0.01414 -0.00938 O13A 5 -0.280547 0.449483 0.704220 -21.00000 0.06626 0.11433 = 0.10889 0.04157 0.01205 -0.01466 O35A 5 0.803898 0.923539 0.764930 -21.00000 0.05112 0.08774 = 0.08273 0.02912 0.02469 0.00031 N12A 4 0.869930 0.936810 0.746399 -21.00000 0.04622 0.09480 = 0.08403 0.03179 0.00513 0.00334 O34A 5 0.861180 0.991017 0.734831 -21.00000 0.05275 0.09747 = 0.09345 0.03955 0.00105 -0.00961 O36A 5 0.929600 0.902984 0.742789 -21.00000 0.06056 0.12549 = 0.09904 0.03197 0.01054 0.01201 C5T 1 0.095943 0.169927 0.874650 -21.00000 0.12022 0.12216 = 0.14427 0.03600 -0.02040 -0.01300 AFIX 23 H5TA 2 0.051297 0.187567 0.853950 -21.00000 -1.20000 H5TB 2 0.143446 0.168535 0.853358 -21.00000 -1.20000 AFIX 0 C6T 1 0.116312 0.213686 0.939758 -21.00000 0.12255 0.12293 = 0.14743 0.03767 -0.02302 -0.01297 AFIX 137 H6TA 2 0.147691 0.190129 0.963545 -21.00000 -1.50000 H6TB 2 0.066213 0.226136 0.956186 -21.00000 -1.50000 H6TC 2 0.147240 0.251018 0.938563 -21.00000 -1.50000 AFIX 0 C1T 1 0.037851 0.065066 0.819548 -21.00000 0.12040 0.12331 = 0.14241 0.03686 -0.02024 -0.01292 AFIX 23 H1TA 2 -0.020000 0.073854 0.815805 -21.00000 -1.20000 H1TB 2 0.041524 0.020934 0.821726 -21.00000 -1.20000 AFIX 0 C2T 1 0.069524 0.068209 0.759094 -21.00000 0.12415 0.12802 = 0.14146 0.04034 -0.01936 -0.01533 AFIX 137 H2TA 2 0.115164 0.097958 0.766399 -21.00000 -1.50000 H2TB 2 0.026274 0.081807 0.734722 -21.00000 -1.50000 H2TC 2 0.086271 0.026761 0.739637 -21.00000 -1.50000 AFIX 0 C3T 1 0.155101 0.076502 0.886879 -21.00000 0.11929 0.12194 = 0.14364 0.03562 -0.02094 -0.01234 AFIX 23 H3TA 2 0.191687 0.105821 0.916176 -21.00000 -1.20000 H3TB 2 0.179947 0.064945 0.850519 -21.00000 -1.20000 AFIX 0 C4T 1 0.132207 0.015130 0.908820 -21.00000 0.11951 0.12356 = 0.14480 0.03410 -0.02250 -0.01096 AFIX 137 H4TA 2 0.142084 0.024466 0.950784 -21.00000 -1.50000 H4TB 2 0.165278 -0.019571 0.892108 -21.00000 -1.50000 H4TC 2 0.075472 0.003537 0.896779 -21.00000 -1.50000 AFIX 0 C23T 1 0.505911 0.678394 0.865723 -21.00000 0.08481 0.09099 = 0.11742 0.02745 0.01022 0.00393 AFIX 23 H23C 2 0.456296 0.683228 0.841286 -21.00000 -1.20000 H23D 2 0.552141 0.687020 0.846183 -21.00000 -1.20000 AFIX 0 C24T 1 0.507921 0.728814 0.927227 -21.00000 0.09238 0.07930 = 0.12838 0.04147 0.03812 -0.01281 AFIX 137 H24D 2 0.461269 0.721336 0.946158 -21.00000 -1.50000 H24E 2 0.506586 0.771131 0.921156 -21.00000 -1.50000 H24F 2 0.557119 0.724394 0.951472 -21.00000 -1.50000 AFIX 0 C19T 1 0.420461 0.591688 0.858902 -21.00000 0.07382 0.09059 = 0.11076 0.02550 0.00797 -0.00295 AFIX 23 H19C 2 0.403917 0.582950 0.817082 -21.00000 -1.20000 H19D 2 0.387012 0.625099 0.878804 -21.00000 -1.20000 AFIX 0 C20T 1 0.411294 0.529104 0.881998 -21.00000 0.08169 0.09162 = 0.11646 0.01649 0.00928 -0.00879 AFIX 137 H20D 2 0.447110 0.532801 0.917512 -21.00000 -1.50000 H20E 2 0.425484 0.492748 0.852895 -21.00000 -1.50000 H20F 2 0.355748 0.523956 0.889541 -21.00000 -1.50000 AFIX 0 C21T 1 0.569375 0.582744 0.831274 -21.00000 0.08498 0.09886 = 0.09577 0.02301 0.01382 0.00244 AFIX 23 H21C 2 0.552332 0.539535 0.810470 -21.00000 -1.20000 H21D 2 0.622898 0.581847 0.852621 -21.00000 -1.20000 AFIX 0 C22T 1 0.572242 0.627215 0.786442 -21.00000 0.09846 0.10318 = 0.09302 0.02260 0.01995 -0.00903 AFIX 137 H22D 2 0.538100 0.663014 0.797653 -21.00000 -1.50000 H22E 2 0.552834 0.603246 0.747606 -21.00000 -1.50000 H22F 2 0.627513 0.642103 0.787134 -21.00000 -1.50000 AFIX 0 C13T 1 1.069606 0.823352 0.840739 -21.00000 0.08999 0.09860 = 0.10490 0.02525 0.01300 -0.00665 AFIX 23 H13C 2 1.122390 0.837092 0.862787 -21.00000 -1.20000 H13D 2 1.053635 0.854109 0.818128 -21.00000 -1.20000 AFIX 0 C14T 1 1.076580 0.754955 0.797635 -21.00000 0.09381 0.11101 = 0.10321 0.01746 0.00489 0.00769 AFIX 137 H14F 2 1.102008 0.726528 0.819205 -21.00000 -1.50000 H14G 2 1.109039 0.758697 0.767123 -21.00000 -1.50000 H14H 2 1.022892 0.738448 0.780615 -21.00000 -1.50000 AFIX 0 C15T 1 0.921645 0.832305 0.861316 -21.00000 0.08447 0.09602 = 0.12864 0.02519 0.00257 0.00852 AFIX 23 H15G 2 0.883269 0.806650 0.875142 -21.00000 -1.20000 H15H 2 0.912726 0.823236 0.818891 -21.00000 -1.20000 AFIX 0 C16T 1 0.913236 0.906077 0.889933 -21.00000 0.09427 0.09439 = 0.13083 0.03293 0.01094 0.01433 AFIX 137 H16E 2 0.903368 0.911916 0.930134 -21.00000 -1.50000 H16F 2 0.868378 0.922235 0.868931 -21.00000 -1.50000 H16G 2 0.962882 0.928651 0.888024 -21.00000 -1.50000 AFIX 0 C17T 1 0.989579 0.753591 0.884851 -21.00000 0.08444 0.09663 = 0.13397 0.02693 0.00413 0.00450 AFIX 23 H17D 2 1.020263 0.725640 0.856793 -21.00000 -1.20000 H17E 2 0.932061 0.744398 0.871229 -21.00000 -1.20000 AFIX 0 C18T 1 1.006930 0.733505 0.945322 -21.00000 0.09858 0.09187 = 0.14858 0.02312 0.01633 0.02101 AFIX 137 H18F 2 0.985903 0.764939 0.975844 -21.00000 -1.50000 H18G 2 1.064824 0.730540 0.954576 -21.00000 -1.50000 H18H 2 0.980536 0.692914 0.942037 -21.00000 -1.50000 AFIX 0 C7T 1 0.652674 0.364532 0.890677 -21.00000 0.10732 0.10865 = 0.11219 0.02242 -0.00543 -0.00098 AFIX 23 H7TA 2 0.672919 0.358193 0.852702 -21.00000 -1.20000 H7TB 2 0.692007 0.349379 0.917408 -21.00000 -1.20000 AFIX 0 C8T 1 0.630205 0.436598 0.916165 -21.00000 0.10893 0.10892 = 0.12653 0.03037 -0.00460 -0.00779 AFIX 137 H8TA 2 0.673312 0.457453 0.945162 -21.00000 -1.50000 H8TB 2 0.580051 0.437733 0.933748 -21.00000 -1.50000 H8TC 2 0.623687 0.458110 0.884971 -21.00000 -1.50000 AFIX 0 C9T 1 0.512750 0.321677 0.831018 -21.00000 0.11465 0.11110 = 0.08900 0.01030 -0.01645 0.01478 AFIX 23 H9TA 2 0.529180 0.349263 0.807147 -21.00000 -1.20000 H9TB 2 0.458074 0.333096 0.840758 -21.00000 -1.20000 AFIX 0 C10T 1 0.509320 0.249833 0.792954 -21.00000 0.12920 0.12361 = 0.09332 -0.00268 -0.00600 -0.00409 AFIX 137 H10I 2 0.515927 0.221453 0.818570 -21.00000 -1.50000 H10J 2 0.552496 0.243929 0.768013 -21.00000 -1.50000 H10K 2 0.457473 0.240866 0.769365 -21.00000 -1.50000 AFIX 0 C11T 1 0.611363 0.273343 0.887414 -21.00000 0.10621 0.10554 = 0.11179 0.02477 -0.01346 0.00453 AFIX 23 H11E 2 0.668628 0.278124 0.882332 -21.00000 -1.20000 H11F 2 0.586825 0.239653 0.855133 -21.00000 -1.20000 AFIX 0 C12T 1 0.604203 0.254135 0.947664 -21.00000 0.12054 0.08883 = 0.12149 0.02037 -0.02686 0.00000 AFIX 137 H12G 2 0.625624 0.288493 0.979748 -21.00000 -1.50000 H12H 2 0.634874 0.216640 0.948472 -21.00000 -1.50000 H12I 2 0.547794 0.245699 0.951079 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C90A 1 0.167882 0.732458 0.647486 -21.00000 0.08086 0.05987 = 0.05384 0.00776 -0.00064 -0.05086 AFIX 137 H90D 2 0.155578 0.762084 0.682594 -21.00000 -1.50000 H90E 2 0.147818 0.690624 0.647224 -21.00000 -1.50000 H90F 2 0.142099 0.745240 0.613937 -21.00000 -1.50000 AFIX 0 C89A 1 0.259158 0.731556 0.645448 -21.00000 0.08748 0.06201 = 0.05477 0.00874 -0.00838 -0.04139 AFIX 23 H89C 2 0.283334 0.711280 0.675313 -21.00000 -1.20000 H89D 2 0.270206 0.705404 0.607736 -21.00000 -1.20000 AFIX 0 PART 0 PART 2 C45A 1 0.371920 0.235803 0.643830 -31.00000 0.06858 0.07787 = 0.05531 0.00617 0.01549 0.03388 AFIX 137 H45D 2 0.394293 0.261696 0.681211 -31.00000 -1.50000 H45E 2 0.385113 0.255284 0.613385 -31.00000 -1.50000 H45F 2 0.394714 0.194246 0.637956 -31.00000 -1.50000 AFIX 0 C44A 1 0.280329 0.229813 0.642163 -31.00000 0.06690 0.06671 = 0.05447 0.01147 0.01630 0.02934 AFIX 23 H44C 2 0.257886 0.202432 0.604920 -31.00000 -1.20000 H44D 2 0.266963 0.210356 0.673061 -31.00000 -1.20000 AFIX 6 O2T 5 0.485807 0.380452 0.571844 51.00000 0.08687 0.10214 = 0.10914 0.04567 0.00353 -0.01215 C32T 1 0.362049 0.434116 0.555707 51.00000 0.10533 0.10618 = 0.12682 0.05077 0.01440 -0.00796 AFIX 137 H32A 2 0.359540 0.406796 0.516965 51.00000 -1.50000 H32B 2 0.342271 0.475244 0.553464 51.00000 -1.50000 H32C 2 0.328727 0.415847 0.578847 51.00000 -1.50000 AFIX 5 C31T 1 0.449955 0.441165 0.583914 51.00000 0.09529 0.10680 = 0.11556 0.04255 0.00703 -0.01848 AFIX 23 H31A 2 0.480377 0.470611 0.568330 51.00000 -1.20000 H31B 2 0.451399 0.457959 0.625920 51.00000 -1.20000 AFIX 5 C30T 1 0.568632 0.381601 0.596344 51.00000 0.09303 0.10291 = 0.11210 0.04554 0.00221 -0.01507 AFIX 23 H30D 2 0.572424 0.397233 0.638593 51.00000 -1.20000 H30E 2 0.601341 0.409891 0.580990 51.00000 -1.20000 AFIX 5 C29T 1 0.600362 0.314528 0.580695 51.00000 0.09053 0.10441 = 0.11647 0.04912 -0.00363 -0.00110 AFIX 137 H29C 2 0.639866 0.312240 0.553200 51.00000 -1.50000 H29D 2 0.555661 0.284967 0.563502 51.00000 -1.50000 H29E 2 0.625632 0.303944 0.615483 51.00000 -1.50000 AFIX 6 PART 0 PART 1 O2S 5 0.508608 0.399567 0.570387 41.00000 0.09041 0.10801 = 0.11055 0.04373 0.00579 -0.00873 C32S 1 0.392758 0.461745 0.553832 41.00000 0.08269 0.09998 = 0.13108 0.02947 -0.00247 -0.01827 AFIX 137 H32D 2 0.372129 0.438017 0.515168 41.00000 -1.50000 H32E 2 0.433543 0.492511 0.551163 41.00000 -1.50000 H32F 2 0.348709 0.483298 0.573166 41.00000 -1.50000 AFIX 5 C31S 1 0.430573 0.416496 0.588652 41.00000 0.09623 0.10981 = 0.11610 0.04088 0.00678 -0.01881 AFIX 23 H31C 2 0.436098 0.436986 0.630184 41.00000 -1.20000 H31D 2 0.395666 0.378591 0.582037 41.00000 -1.20000 AFIX 5 C30S 1 0.549682 0.357266 0.600285 41.00000 0.09611 0.10860 = 0.11273 0.04469 0.00429 -0.01715 AFIX 23 H30F 2 0.517158 0.318178 0.593932 41.00000 -1.20000 H30G 2 0.557510 0.376624 0.642041 41.00000 -1.20000 AFIX 5 C29S 1 0.631987 0.342606 0.577339 41.00000 0.08665 0.09002 = 0.11909 0.04698 -0.00807 0.00266 AFIX 137 H29F 2 0.642118 0.369867 0.552099 41.00000 -1.50000 H29G 2 0.631644 0.298894 0.555734 41.00000 -1.50000 H29H 2 0.674260 0.349784 0.609670 41.00000 -1.50000 AFIX 6 PART 0 PART 2 O1T 5 0.030712 0.879811 0.577191 51.00000 0.08928 0.09758 = 0.07070 0.02373 0.00984 0.01114 C25T 1 0.146025 0.932882 0.554246 51.00000 0.10272 0.09345 = 0.09595 0.01291 -0.00189 0.01552 AFIX 137 H25A 2 0.128192 0.914616 0.513631 51.00000 -1.50000 H25B 2 0.184785 0.905628 0.568523 51.00000 -1.50000 H25C 2 0.171344 0.974068 0.558482 51.00000 -1.50000 AFIX 5 C26T 1 0.072894 0.939734 0.589196 51.00000 0.09494 0.09655 = 0.07820 0.01544 0.00255 0.01490 AFIX 23 H26A 2 0.091108 0.953788 0.630740 51.00000 -1.20000 H26B 2 0.036687 0.971259 0.578353 51.00000 -1.20000 AFIX 5 C27T 1 -0.039247 0.880842 0.607762 51.00000 0.09909 0.09937 = 0.07714 0.02408 0.01030 0.01625 AFIX 23 H27A 2 -0.077603 0.911234 0.597264 51.00000 -1.20000 H27B 2 -0.023272 0.893748 0.649677 51.00000 -1.20000 AFIX 5 C28T 1 -0.079248 0.814639 0.591609 51.00000 0.10379 0.09983 = 0.08489 0.03572 0.01372 0.01014 AFIX 137 H28A 2 -0.048882 0.786566 0.564140 51.00000 -1.50000 H28B 2 -0.134362 0.816526 0.574235 51.00000 -1.50000 H28C 2 -0.079803 0.798950 0.626236 51.00000 -1.50000 AFIX 6 PART 0 PART 1 O1S 5 0.011010 0.898387 0.575547 41.00000 0.09271 0.10084 = 0.07342 0.02375 0.00771 0.00878 C25S 1 0.120739 0.958318 0.553607 41.00000 0.08816 0.08826 = 0.08516 0.00845 0.00910 0.01281 AFIX 137 H25D 2 0.130575 0.932529 0.515980 41.00000 -1.50000 H25E 2 0.169862 0.982071 0.572161 41.00000 -1.50000 H25F 2 0.077988 0.987265 0.548688 41.00000 -1.50000 AFIX 5 C26S 1 0.095107 0.915754 0.591552 41.00000 0.09588 0.09948 = 0.07862 0.01787 0.00072 0.01667 AFIX 23 H26C 2 0.127565 0.877857 0.585931 41.00000 -1.20000 H26D 2 0.104005 0.938245 0.632557 41.00000 -1.20000 AFIX 5 C27S 1 -0.019422 0.858303 0.608552 41.00000 0.09818 0.10347 = 0.07920 0.02372 0.00601 0.01938 AFIX 23 H27C 2 -0.012723 0.879657 0.649891 41.00000 -1.20000 H27D 2 0.010798 0.819284 0.603233 41.00000 -1.20000 AFIX 5 C28S 1 -0.109429 0.842935 0.587776 41.00000 0.09451 0.09221 = 0.08641 0.02741 0.01659 0.01187 AFIX 137 H28D 2 -0.114691 0.810623 0.551670 41.00000 -1.50000 H28E 2 -0.135774 0.880669 0.581656 41.00000 -1.50000 H28F 2 -0.134728 0.827797 0.616866 41.00000 -1.50000 AFIX 0 HKLF 4 REM 1 in P-1 REM R1 = 0.0384 for 24816 Fo > 4sig(Fo) and 0.0521 for all 29989 data REM 2405 parameters refined using 1787 restraints END WGHT 0.0413 23.5427 REM Highest difference peak 1.479, deepest hole -1.423, 1-sigma level 0.106 Q1 1 0.3361 0.8907 0.7479 11.00000 0.05 1.48 Q2 1 0.4822 0.3605 0.5630 11.00000 0.05 1.13 Q3 1 0.3747 0.2645 0.7002 11.00000 0.05 1.05 Q4 1 0.0339 0.8605 0.5703 11.00000 0.05 1.04 Q5 1 0.5230 0.4567 0.6993 11.00000 0.05 1.01 ; _shelx_res_checksum 21548 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy5 Dy 0.53189(2) 0.92097(2) 0.69981(2) 0.03128(6) Uani 1 1 d . . . . . Dy6 Dy 0.71620(2) 1.00815(2) 0.74467(2) 0.04105(7) Uani 1 1 d D . . . . Dy4 Dy 0.36569(2) 0.85829(2) 0.75006(2) 0.03874(7) Uani 1 1 d . . . . . Dy2 Dy 0.02567(2) 0.41580(2) 0.69922(2) 0.03057(6) Uani 1 1 d . . . . . Dy3 Dy 0.20657(2) 0.35150(2) 0.74719(2) 0.03697(7) Uani 1 1 d . . . . . Dy1 Dy -0.14612(2) 0.49967(2) 0.74493(2) 0.04325(7) Uani 1 1 d D . . . . O28 O 0.6582(2) 0.92988(17) 0.66452(14) 0.0382(8) Uani 1 1 d . . . . . N10 N 0.5531(3) 0.8249(2) 0.61787(19) 0.0396(10) Uani 1 1 d . . . . . O29 O 0.4967(2) 0.82246(17) 0.72184(16) 0.0408(8) Uani 1 1 d . . . . . O20 O 0.4541(2) 0.94421(17) 0.77809(15) 0.0407(9) Uani 1 1 d . . . . . N7 N 0.3839(3) 0.8989(2) 0.85780(18) 0.0389(10) Uani 1 1 d . . . . . C8S C 0.6731(11) 0.4289(10) 0.9096(9) 0.125(6) Uani 0.638(4) 1 d D U P A 1 H8SA H 0.658274 0.437018 0.948824 0.188 Uiso 0.638(4) 1 calc GR . P A 1 H8SB H 0.681617 0.468647 0.899437 0.188 Uiso 0.638(4) 1 calc GR . P A 1 H8SC H 0.722602 0.405477 0.907192 0.188 Uiso 0.638(4) 1 calc GR . P A 1 O19 O 0.3515(3) 0.77416(19) 0.78466(18) 0.0575(11) Uani 1 1 d . . . . . O22 O 0.3947(2) 0.89293(17) 0.66843(14) 0.0378(8) Uani 1 1 d . . . . . N8 N 0.4788(3) 0.9742(2) 0.6193(2) 0.0406(10) Uani 1 1 d . . . . . O23 O 0.5760(2) 1.02946(17) 0.71930(16) 0.0438(9) Uani 1 1 d . . . . . O24 O 0.2995(2) 0.79366(19) 0.65413(17) 0.0498(10) Uani 1 1 d D . . . . O30 O 0.7463(2) 1.02210(18) 0.64677(16) 0.0453(9) Uani 1 1 d . . . . . O25 O 0.7451(4) 1.1095(2) 0.77281(19) 0.0741(15) Uani 1 1 d . . . . . O27 O 0.7973(3) 1.2155(2) 0.7535(2) 0.0755(15) Uani 1 1 d . . . . . N9 N 0.7268(3) 1.0335(2) 0.85253(19) 0.0396(10) Uani 1 1 d . . . . . O26 O 0.6349(2) 0.94038(17) 0.77695(15) 0.0387(8) Uani 1 1 d . . . . . O7 O 0.1537(2) 0.39140(17) 0.66821(14) 0.0374(8) Uani 1 1 d . . . . . N15 N 0.0725(6) 0.1042(4) 0.8782(5) 0.129(2) Uani 1 1 d D U . . . H15 H 0.049206 0.101346 0.913980 0.154 Uiso 0.638(4) 1 calc R . P A 1 H15D H 0.038295 0.103370 0.909521 0.154 Uiso 0.362(4) 1 calc R . P A 2 O11 O 0.1257(2) 0.43583(16) 0.77893(15) 0.0382(8) Uani 1 1 d . . . . . N4 N 0.2203(3) 0.3863(2) 0.85496(18) 0.0365(10) Uani 1 1 d . . . . . O10 O 0.2315(3) 0.26531(19) 0.77698(17) 0.0563(11) Uani 1 1 d . . . . . O12 O 0.2929(3) 0.1518(2) 0.7584(2) 0.0679(14) Uani 1 1 d . . . . . O5 O 0.0672(2) 0.31573(16) 0.71604(15) 0.0385(8) Uani 1 1 d . . . . . N2 N -0.0188(3) 0.3228(2) 0.61308(18) 0.0361(10) Uani 1 1 d . . . . . O4 O -0.1102(2) 0.42607(17) 0.66277(14) 0.0378(8) Uani 1 1 d . . . . . O8 O -0.0128(2) 0.52457(17) 0.72413(16) 0.0442(9) Uani 1 1 d . . . . . N3 N 0.0542(3) 0.4749(2) 0.6230(2) 0.0405(10) Uani 1 1 d . . . . . O9 O 0.2439(2) 0.29199(19) 0.64976(16) 0.0485(10) Uani 1 1 d D . . . . N1 N -0.1238(3) 0.5197(2) 0.85325(19) 0.0393(10) Uani 1 1 d . . . . . O2 O -0.0583(2) 0.42898(18) 0.77382(15) 0.0414(9) Uani 1 1 d . . . . . C12 C -0.0053(3) 0.3745(3) 0.8455(2) 0.0403(12) Uani 1 1 d . . . . . H12 H 0.017120 0.343956 0.817067 0.048 Uiso 1 1 calc R . . . . O6 O -0.2029(2) 0.51920(18) 0.64771(16) 0.0465(9) Uani 1 1 d . . . . . N18 N 0.5090(4) 0.6110(3) 0.8722(3) 0.0787(16) Uani 1 1 d D U . . . H18A H 0.525983 0.608779 0.912661 0.094 Uiso 0.638(4) 1 calc R . P A 1 H18B H 0.528911 0.610097 0.912561 0.094 Uiso 0.362(4) 1 calc R . P A 2 O40 O 0.4270(6) 0.4197(4) 0.9403(4) 0.139(3) Uani 1 1 d . . . . . O42 O 0.4997(5) 0.3730(4) 0.9959(3) 0.119(2) Uani 1 1 d . . . . . C106 C 0.6696(3) 0.9272(3) 0.6094(2) 0.0359(12) Uani 1 1 d . . . . . C118 C 0.4921(3) 0.7680(3) 0.6788(2) 0.0408(12) Uani 1 1 d . . . . . O21 O 0.2763(3) 0.6635(2) 0.7686(2) 0.0676(13) Uani 1 1 d . . . . . C58 C 0.1411(3) 0.4722(2) 0.8340(2) 0.0318(11) Uani 1 1 d . . . . . C53 C 0.1924(3) 0.4487(2) 0.8751(2) 0.0358(11) Uani 1 1 d . . . . . C23 C 0.0188(3) 0.2644(2) 0.6169(2) 0.0420(13) Uani 1 1 d . . . . . C16 C -0.1370(3) 0.4258(2) 0.6083(2) 0.0334(11) Uani 1 1 d . . . . . O3 O -0.2348(4) 0.7052(2) 0.7624(2) 0.0782(16) Uani 1 1 d . . . . . C12S C 0.5881(13) 0.2360(9) 0.9187(10) 0.127(5) Uani 0.638(4) 1 d D U P A 1 H12D H 0.561273 0.248214 0.953637 0.190 Uiso 0.638(4) 1 calc GR . P A 1 H12E H 0.626749 0.203759 0.922662 0.190 Uiso 0.638(4) 1 calc GR . P A 1 H12F H 0.548117 0.219435 0.885739 0.190 Uiso 0.638(4) 1 calc GR . P A 1 C21S C 0.5860(6) 0.6067(8) 0.8439(5) 0.089(3) Uani 0.638(4) 1 d D U P A 1 H21A H 0.619785 0.573437 0.853941 0.107 Uiso 0.638(4) 1 calc R . P A 1 H21B H 0.617025 0.646875 0.856035 0.107 Uiso 0.638(4) 1 calc R . P A 1 N14 N 0.4386(6) 0.4051(4) 0.9878(4) 0.101(2) Uani 1 1 d . . . . . C17S C 0.9585(7) 0.7648(6) 0.8869(9) 0.101(3) Uani 0.638(4) 1 d D U P A 1 H17A H 0.932265 0.742067 0.848872 0.121 Uiso 0.638(4) 1 calc R . P A 1 H17B H 0.916722 0.778270 0.912952 0.121 Uiso 0.638(4) 1 calc R . P A 1 N17 N 1.0079(4) 0.8205(3) 0.8818(3) 0.0886(18) Uani 1 1 d D U . . . H17 H 1.024707 0.844781 0.922056 0.106 Uiso 0.638(4) 1 calc R . P A 1 H17C H 1.025013 0.847731 0.920858 0.106 Uiso 0.362(4) 1 calc R . P A 2 C13S C 1.0849(7) 0.8075(9) 0.8534(6) 0.097(4) Uani 0.638(4) 1 d D U P A 1 H13A H 1.115530 0.774924 0.867447 0.116 Uiso 0.638(4) 1 calc R . P A 1 H13B H 1.119170 0.845838 0.860994 0.116 Uiso 0.638(4) 1 calc R . P A 1 O34 O 0.8633(4) 1.0222(5) 0.7593(4) 0.075(2) Uani 0.638(4) 1 d D U P A 1 N12 N 0.8758(6) 0.9633(5) 0.7548(6) 0.072(2) Uani 0.638(4) 1 d D U P A 1 O35 O 0.8145(6) 0.9248(5) 0.7477(6) 0.082(3) Uani 0.638(4) 1 d D U P A 1 O36 O 0.9434(6) 0.9407(6) 0.7592(6) 0.094(3) Uani 0.638(4) 1 d D U P A 1 C107 C 0.7177(3) 0.9751(3) 0.5969(2) 0.0403(12) Uani 1 1 d . . . . . C108 C 0.7328(4) 0.9738(3) 0.5410(3) 0.0561(16) Uani 1 1 d . . . . . H108 H 0.764165 1.006251 0.533562 0.067 Uiso 1 1 calc R . . . . C109 C 0.7009(5) 0.9237(3) 0.4951(3) 0.0615(18) Uani 1 1 d . . . . . H109 H 0.711576 0.922176 0.456988 0.074 Uiso 1 1 calc R . . . . C110 C 0.6541(4) 0.8769(3) 0.5061(2) 0.0525(15) Uani 1 1 d . . . . . H110 H 0.633572 0.843343 0.475121 0.063 Uiso 1 1 calc R . . . . C111 C 0.6358(3) 0.8778(3) 0.5629(2) 0.0399(12) Uani 1 1 d . . . . . C112 C 0.5881(4) 0.8257(3) 0.5723(2) 0.0449(13) Uani 1 1 d . . . . . H112 H 0.582222 0.788895 0.542055 0.054 Uiso 1 1 calc R . . . . C113 C 0.5171(3) 0.7674(3) 0.6240(3) 0.0441(13) Uani 1 1 d . . . . . C114 C 0.5073(5) 0.7108(3) 0.5797(3) 0.0644(18) Uani 1 1 d . . . . . H114 H 0.523137 0.710103 0.542978 0.077 Uiso 1 1 calc R . . . . C115 C 0.4746(5) 0.6562(3) 0.5899(4) 0.075(2) Uani 1 1 d . . . . . H115 H 0.466819 0.619262 0.559828 0.090 Uiso 1 1 calc R . . . . C116 C 0.4537(5) 0.6566(3) 0.6447(4) 0.073(2) Uani 1 1 d . . . . . H116 H 0.433278 0.619475 0.652069 0.088 Uiso 1 1 calc R . . . . C117 C 0.4628(4) 0.7117(3) 0.6889(3) 0.0567(16) Uani 1 1 d . . . . . H117 H 0.449149 0.711252 0.725924 0.068 Uiso 1 1 calc R . . . . N11 N 0.2065(4) 0.9079(4) 0.7591(3) 0.0792(19) Uani 1 1 d . . . . . O32 O 0.2653(4) 0.9403(3) 0.7520(3) 0.103(2) Uani 1 1 d . . . . . O31 O 0.2233(3) 0.8547(3) 0.7689(3) 0.0809(15) Uani 1 1 d . . . . . O33 O 0.1388(4) 0.9305(4) 0.7621(4) 0.147(3) Uani 1 1 d . . . . . C73 C 0.4600(3) 0.9816(2) 0.8333(2) 0.0339(11) Uani 1 1 d . . . . . C72 C 0.5026(3) 1.0396(3) 0.8482(2) 0.0411(12) Uani 1 1 d . . . . . H72 H 0.527331 1.053794 0.819907 0.049 Uiso 1 1 calc R . . . . C71 C 0.5084(4) 1.0763(3) 0.9049(3) 0.0500(15) Uani 1 1 d . . . . . H71 H 0.538366 1.114697 0.914833 0.060 Uiso 1 1 calc R . . . . C70 C 0.4700(4) 1.0566(3) 0.9473(3) 0.0559(16) Uani 1 1 d . . . . . H70 H 0.473163 1.082041 0.985308 0.067 Uiso 1 1 calc R . . . . C69 C 0.4277(4) 0.9996(3) 0.9329(2) 0.0510(15) Uani 1 1 d . . . . . H69 H 0.401572 0.986555 0.961277 0.061 Uiso 1 1 calc R . . . . C68 C 0.4231(3) 0.9606(3) 0.8765(2) 0.0390(12) Uani 1 1 d . . . . . C67 C 0.3595(4) 0.8708(3) 0.8953(3) 0.0527(15) Uani 1 1 d . . . . . H67 H 0.368019 0.893057 0.934367 0.063 Uiso 1 1 calc R . . . . C66 C 0.3206(4) 0.8087(3) 0.8835(3) 0.0520(15) Uani 1 1 d . . . . . C61 C 0.3169(4) 0.7639(3) 0.8287(3) 0.0470(14) Uani 1 1 d . . . . . C62 C 0.2771(4) 0.7033(3) 0.8230(3) 0.0519(15) Uani 1 1 d . . . . . C74 C 0.2321(5) 0.6032(3) 0.7565(4) 0.073(2) Uani 1 1 d . . . . . H74A H 0.174715 0.609975 0.761167 0.088 Uiso 1 1 calc R . . . . H74B H 0.253922 0.578275 0.783340 0.088 Uiso 1 1 calc R . . . . C75 C 0.2418(7) 0.5691(4) 0.6950(4) 0.096(3) Uani 1 1 d . . . . . H75A H 0.298167 0.558820 0.691803 0.145 Uiso 1 1 calc GR . . . . H75B H 0.224939 0.595866 0.669179 0.145 Uiso 1 1 calc GR . . . . H75C H 0.208634 0.530535 0.684332 0.145 Uiso 1 1 calc GR . . . . C63 C 0.2452(4) 0.6887(3) 0.8695(3) 0.0621(18) Uani 1 1 d . . . . . H63 H 0.218775 0.649351 0.864818 0.074 Uiso 1 1 calc R . . . . C64 C 0.2521(5) 0.7317(4) 0.9228(3) 0.077(2) Uani 1 1 d . . . . . H64 H 0.231640 0.720928 0.954499 0.093 Uiso 1 1 calc R . . . . C65 C 0.2885(5) 0.7900(4) 0.9299(3) 0.072(2) Uani 1 1 d . . . . . H65 H 0.292283 0.818443 0.966512 0.086 Uiso 1 1 calc R . . . . C76 C 0.3615(3) 0.8682(3) 0.6146(2) 0.0376(12) Uani 1 1 d . . . . . C81 C 0.3756(4) 0.8940(3) 0.5671(2) 0.0455(13) Uani 1 1 d . . . . . C82 C 0.4260(4) 0.9508(3) 0.5754(2) 0.0474(14) Uani 1 1 d . . . . . H82 H 0.419558 0.972739 0.545941 0.057 Uiso 1 1 calc R . . . . C83 C 0.5149(3) 1.0357(3) 0.6242(3) 0.0426(13) Uani 1 1 d . . . . . C84 C 0.5042(4) 1.0705(3) 0.5817(3) 0.0576(17) Uani 1 1 d . . . . . H84 H 0.474856 1.052076 0.545641 0.069 Uiso 1 1 calc R . . . . C85 C 0.5357(5) 1.1309(4) 0.5918(4) 0.069(2) Uani 1 1 d . . . . . H85 H 0.527334 1.153509 0.563007 0.083 Uiso 1 1 calc R . . . . C86 C 0.5796(4) 1.1585(3) 0.6443(4) 0.069(2) Uani 1 1 d . . . . . H86 H 0.600786 1.199830 0.650944 0.083 Uiso 1 1 calc R . . . . C87 C 0.5929(4) 1.1253(3) 0.6880(3) 0.0567(16) Uani 1 1 d . . . . . H87 H 0.622582 1.144706 0.723627 0.068 Uiso 1 1 calc R . . . . C88 C 0.5616(3) 1.0627(3) 0.6785(3) 0.0424(13) Uani 1 1 d . . . . . C80 C 0.3349(5) 0.8659(4) 0.5115(3) 0.0649(19) Uani 1 1 d . . . . . H80 H 0.341830 0.884000 0.480295 0.078 Uiso 1 1 calc R . . . . C79 C 0.2856(5) 0.8130(4) 0.5021(3) 0.076(2) Uani 1 1 d . . . . . H79 H 0.260331 0.794734 0.464677 0.091 Uiso 1 1 calc R . . . . C78 C 0.2729(4) 0.7861(3) 0.5486(3) 0.0636(18) Uani 1 1 d . . . . . H78 H 0.240275 0.749293 0.542018 0.076 Uiso 1 1 calc R . . . . C77 C 0.3086(3) 0.8141(3) 0.6038(2) 0.0423(13) Uani 1 1 d . . . . . C89 C 0.2471(15) 0.7379(8) 0.650(2) 0.070(4) Uani 0.638(4) 1 d D U P A 2 H89A H 0.257554 0.722655 0.685375 0.084 Uiso 0.638(4) 1 calc R . P A 2 H89B H 0.258661 0.704006 0.616966 0.084 Uiso 0.638(4) 1 calc R . P A 2 C90 C 0.1590(16) 0.7562(8) 0.6422(10) 0.082(5) Uani 0.638(4) 1 d D U P A 2 H90A H 0.149609 0.792710 0.672751 0.123 Uiso 0.638(4) 1 calc GR . P A 2 H90B H 0.123977 0.721225 0.643978 0.123 Uiso 0.638(4) 1 calc GR . P A 2 H90C H 0.147415 0.766155 0.604801 0.123 Uiso 0.638(4) 1 calc GR . P A 2 C119 C 0.7890(4) 1.0783(3) 0.6390(3) 0.0628(19) Uani 1 1 d . . . . . H11A H 0.784851 1.113337 0.672899 0.075 Uiso 1 1 calc R . . . . H11B H 0.762555 1.090432 0.604877 0.075 Uiso 1 1 calc R . . . . C120 C 0.8772(5) 1.0671(5) 0.6316(4) 0.097(3) Uani 1 1 d . . . . . H12A H 0.881662 1.035794 0.595706 0.145 Uiso 1 1 calc GR . . . . H12B H 0.902817 1.052146 0.663955 0.145 Uiso 1 1 calc GR . . . . H12C H 0.903799 1.106292 0.630292 0.145 Uiso 1 1 calc GR . . . . C91 C 0.7761(4) 1.1526(3) 0.8187(3) 0.0456(14) Uani 1 1 d . . . . . C92 C 0.8052(4) 1.2112(3) 0.8106(3) 0.0525(15) Uani 1 1 d . . . . . C104 C 0.8269(6) 1.2716(4) 0.7404(3) 0.078(2) Uani 1 1 d . . . . . H10A H 0.885264 1.277458 0.752296 0.094 Uiso 1 1 calc R . . . . H10B H 0.799844 1.308485 0.761475 0.094 Uiso 1 1 calc R . . . . C105 C 0.8101(6) 1.2654(4) 0.6760(4) 0.088(3) Uani 1 1 d . . . . . H10C H 0.752468 1.258320 0.664334 0.132 Uiso 1 1 calc GR . . . . H10D H 0.839123 1.230052 0.655489 0.132 Uiso 1 1 calc GR . . . . H10E H 0.827960 1.303814 0.666849 0.132 Uiso 1 1 calc GR . . . . C93 C 0.8375(5) 1.2584(3) 0.8578(3) 0.0651(19) Uani 1 1 d . . . . . H93 H 0.856222 1.296865 0.852089 0.078 Uiso 1 1 calc R . . . . C94 C 0.8422(5) 1.2487(3) 0.9134(3) 0.073(2) Uani 1 1 d . . . . . H94 H 0.863878 1.280919 0.945090 0.088 Uiso 1 1 calc R . . . . C95 C 0.8154(5) 1.1925(3) 0.9230(3) 0.0615(18) Uani 1 1 d . . . . . H95 H 0.819015 1.186639 0.960846 0.074 Uiso 1 1 calc R . . . . C96 C 0.7822(4) 1.1433(3) 0.8750(2) 0.0448(13) Uani 1 1 d . . . . . C97 C 0.7533(4) 1.0856(3) 0.8887(2) 0.0430(13) Uani 1 1 d . . . . . H97 H 0.754082 1.086539 0.928319 0.052 Uiso 1 1 calc R . . . . C98 C 0.6984(3) 0.9818(2) 0.8738(2) 0.0352(11) Uani 1 1 d . . . . . C99 C 0.7163(4) 0.9753(3) 0.9308(2) 0.0457(14) Uani 1 1 d . . . . . H99 H 0.750968 1.005102 0.957598 0.055 Uiso 1 1 calc R . . . . C100 C 0.6832(4) 0.9250(3) 0.9479(3) 0.0520(15) Uani 1 1 d . . . . . H100 H 0.695244 0.920829 0.986083 0.062 Uiso 1 1 calc R . . . . C101 C 0.6320(4) 0.8810(3) 0.9080(2) 0.0465(14) Uani 1 1 d . . . . . H101 H 0.608217 0.847899 0.920022 0.056 Uiso 1 1 calc R . . . . C102 C 0.6153(3) 0.8849(2) 0.8506(2) 0.0381(12) Uani 1 1 d . . . . . H102 H 0.581854 0.854133 0.823939 0.046 Uiso 1 1 calc R . . . . C103 C 0.6489(3) 0.9353(2) 0.8330(2) 0.0348(11) Uani 1 1 d . . . . . C57 C 0.1082(3) 0.5319(2) 0.8513(2) 0.0386(12) Uani 1 1 d . . . . . H57 H 0.073268 0.547353 0.824729 0.046 Uiso 1 1 calc R . . . . C56 C 0.1271(4) 0.5684(3) 0.9078(3) 0.0480(14) Uani 1 1 d . . . . . H56 H 0.103994 0.608014 0.919259 0.058 Uiso 1 1 calc R . . . . C55 C 0.1802(4) 0.5464(3) 0.9474(2) 0.0524(15) Uani 1 1 d . . . . . H55 H 0.193966 0.571734 0.984991 0.063 Uiso 1 1 calc R . . . . C54 C 0.2128(4) 0.4871(3) 0.9314(2) 0.0463(14) Uani 1 1 d . . . . . H54 H 0.248559 0.472525 0.958137 0.056 Uiso 1 1 calc R . . . . C52 C 0.2488(3) 0.3540(3) 0.8915(2) 0.0426(13) Uani 1 1 d . . . . . H52 H 0.250401 0.374430 0.931031 0.051 Uiso 1 1 calc R . . . . C51 C 0.2786(4) 0.2900(3) 0.8785(2) 0.0430(13) Uani 1 1 d . . . . . C46 C 0.2699(4) 0.2494(3) 0.8220(2) 0.0439(13) Uani 1 1 d . . . . . C47 C 0.3029(4) 0.1877(3) 0.8149(3) 0.0497(14) Uani 1 1 d . . . . . C48 C 0.3409(4) 0.1681(3) 0.8614(3) 0.0629(18) Uani 1 1 d . . . . . H48 H 0.362504 0.127735 0.855709 0.076 Uiso 1 1 calc R . . . . C49 C 0.3474(5) 0.2084(4) 0.9174(3) 0.072(2) Uani 1 1 d . . . . . H49 H 0.372413 0.194502 0.949043 0.086 Uiso 1 1 calc R . . . . C50 C 0.3174(4) 0.2680(3) 0.9260(3) 0.0615(18) Uani 1 1 d . . . . . H50 H 0.322330 0.294639 0.963590 0.074 Uiso 1 1 calc R . . . . C59 C 0.3275(5) 0.0895(3) 0.7457(3) 0.074(2) Uani 1 1 d . . . . . H59A H 0.305014 0.063049 0.768487 0.089 Uiso 1 1 calc R . . . . H59B H 0.386454 0.092860 0.755385 0.089 Uiso 1 1 calc R . . . . C60 C 0.3063(6) 0.0612(4) 0.6821(4) 0.092(3) Uani 1 1 d . . . . . H60A H 0.329572 0.087448 0.660113 0.138 Uiso 1 1 calc GR . . . . H60B H 0.247902 0.058620 0.673069 0.138 Uiso 1 1 calc GR . . . . H60C H 0.327744 0.019218 0.671958 0.138 Uiso 1 1 calc GR . . . . O16 O 0.3044(3) 0.4380(3) 0.7509(3) 0.0901(18) Uani 1 1 d . . . . . N6 N 0.3659(4) 0.4048(4) 0.7549(3) 0.0721(18) Uani 1 1 d . . . . . O18 O 0.4352(4) 0.4272(4) 0.7552(4) 0.136(3) Uani 1 1 d . . . . . O17 O 0.3549(3) 0.3500(3) 0.7624(3) 0.0780(15) Uani 1 1 d . . . . . C28 C 0.0585(3) 0.2628(3) 0.6718(2) 0.0415(13) Uani 1 1 d . . . . . C27 C 0.0909(4) 0.2056(3) 0.6795(3) 0.0544(16) Uani 1 1 d . . . . . H27 H 0.115654 0.203252 0.716067 0.065 Uiso 1 1 calc R . . . . C26 C 0.0864(4) 0.1521(3) 0.6331(4) 0.068(2) Uani 1 1 d . . . . . H26 H 0.108289 0.114247 0.638858 0.081 Uiso 1 1 calc R . . . . C25 C 0.0502(5) 0.1546(3) 0.5789(4) 0.076(2) Uani 1 1 d . . . . . H25 H 0.049006 0.118922 0.547657 0.091 Uiso 1 1 calc R . . . . C24 C 0.0159(4) 0.2096(3) 0.5711(3) 0.0634(18) Uani 1 1 d . . . . . H24 H -0.009987 0.210653 0.534422 0.076 Uiso 1 1 calc R . . . . C22 C -0.0666(3) 0.3259(3) 0.5675(2) 0.0419(13) Uani 1 1 d . . . . . H22 H -0.069717 0.290364 0.535994 0.050 Uiso 1 1 calc R . . . . C21 C -0.1160(3) 0.3788(3) 0.5602(2) 0.0385(12) Uani 1 1 d . . . . . C43 C -0.0101(3) 0.5601(2) 0.6852(3) 0.0443(13) Uani 1 1 d . . . . . C38 C 0.0192(3) 0.5366(3) 0.6310(3) 0.0432(13) Uani 1 1 d . . . . . C37 C 0.0932(4) 0.4532(3) 0.5781(3) 0.0494(14) Uani 1 1 d . . . . . H37 H 0.090385 0.476433 0.549657 0.059 Uiso 1 1 calc R . . . . C36 C 0.1406(4) 0.3965(3) 0.5678(2) 0.0457(13) Uani 1 1 d . . . . . C35 C 0.1636(5) 0.3710(4) 0.5114(3) 0.0638(18) Uani 1 1 d . . . . . H35 H 0.146646 0.390355 0.481254 0.077 Uiso 1 1 calc R . . . . C34 C 0.2102(5) 0.3186(4) 0.5004(3) 0.077(2) Uani 1 1 d . . . . . H34 H 0.224172 0.302110 0.462691 0.092 Uiso 1 1 calc R . . . . C33 C 0.2371(4) 0.2894(3) 0.5452(3) 0.0630(18) Uani 1 1 d . . . . . H33 H 0.267001 0.252526 0.537198 0.076 Uiso 1 1 calc R . . . . C32 C 0.2194(3) 0.3152(3) 0.6010(2) 0.0421(13) Uani 1 1 d . . . . . C44 C 0.299(2) 0.2387(13) 0.642(3) 0.059(6) Uani 0.48(7) 1 d D U P B 1 H44A H 0.277615 0.205796 0.608344 0.071 Uiso 0.48(7) 1 calc R . P B 1 H44B H 0.300443 0.220847 0.676434 0.071 Uiso 0.48(7) 1 calc R . P B 1 C45 C 0.384(2) 0.258(2) 0.6351(15) 0.071(6) Uani 0.48(7) 1 d D U P B 1 H45A H 0.403738 0.293527 0.667053 0.106 Uiso 0.48(7) 1 calc GR . P B 1 H45B H 0.384098 0.270812 0.598813 0.106 Uiso 0.48(7) 1 calc GR . P B 1 H45C H 0.419791 0.223107 0.634817 0.106 Uiso 0.48(7) 1 calc GR . P B 1 C31 C 0.1704(3) 0.3687(3) 0.6138(2) 0.0366(12) Uani 1 1 d . . . . . C39 C 0.0169(4) 0.5737(3) 0.5900(3) 0.0602(18) Uani 1 1 d . . . . . H39 H 0.035602 0.557325 0.553820 0.072 Uiso 1 1 calc R . . . . C40 C -0.0124(5) 0.6338(4) 0.6027(4) 0.074(2) Uani 1 1 d . . . . . H40 H -0.013805 0.658090 0.575105 0.088 Uiso 1 1 calc R . . . . C41 C -0.0400(4) 0.6586(3) 0.6562(4) 0.072(2) Uani 1 1 d . . . . . H41 H -0.059110 0.699858 0.664804 0.086 Uiso 1 1 calc R . . . . C42 C -0.0396(4) 0.6227(3) 0.6972(3) 0.0623(18) Uani 1 1 d . . . . . H42 H -0.058975 0.639830 0.733048 0.075 Uiso 1 1 calc R . . . . O1 O -0.1694(4) 0.6004(2) 0.7776(2) 0.0868(18) Uani 1 1 d . U . . . C1 C -0.1946(4) 0.6373(3) 0.8228(3) 0.0525(15) Uani 1 1 d . . . . . C2 C -0.2310(4) 0.6957(3) 0.8172(3) 0.0558(16) Uani 1 1 d . . . . . C3 C -0.2565(5) 0.7373(3) 0.8647(3) 0.0650(19) Uani 1 1 d . . . . . H3 H -0.281194 0.774712 0.860098 0.078 Uiso 1 1 calc R . . . . C4 C -0.2462(5) 0.7246(4) 0.9193(4) 0.081(2) Uani 1 1 d . . . . . H4 H -0.262764 0.753820 0.951501 0.097 Uiso 1 1 calc R . . . . C5 C -0.2117(5) 0.6690(3) 0.9263(3) 0.075(2) Uani 1 1 d . . . . . H5 H -0.205426 0.660539 0.963251 0.091 Uiso 1 1 calc R . . . . C6 C -0.1854(4) 0.6244(3) 0.8780(3) 0.0489(14) Uani 1 1 d . . . . . C7 C -0.1469(4) 0.5684(3) 0.8905(3) 0.0523(15) Uani 1 1 d . . . . . H7 H -0.137740 0.567475 0.929756 0.063 Uiso 1 1 calc R . . . . C8 C -0.0832(3) 0.4695(2) 0.8729(2) 0.0364(11) Uani 1 1 d . . . . . C13 C -0.0495(3) 0.4239(2) 0.8299(2) 0.0355(11) Uani 1 1 d . . . . . C11 C 0.0052(4) 0.3709(3) 0.9037(3) 0.0488(14) Uani 1 1 d . . . . . H11 H 0.036145 0.338814 0.914399 0.059 Uiso 1 1 calc R . . . . C10 C -0.0306(4) 0.4153(3) 0.9457(3) 0.0568(17) Uani 1 1 d . . . . . H10 H -0.024950 0.412064 0.984437 0.068 Uiso 1 1 calc R . . . . C9 C -0.0739(4) 0.4635(3) 0.9306(3) 0.0526(15) Uani 1 1 d . . . . . H9 H -0.097609 0.492958 0.959195 0.063 Uiso 1 1 calc R . . . . C14 C -0.2719(5) 0.7610(3) 0.7506(4) 0.077(2) Uani 1 1 d . . . . . H14A H -0.245043 0.798738 0.776816 0.093 Uiso 1 1 calc R . . . . H14B H -0.329153 0.760806 0.757200 0.093 Uiso 1 1 calc R . . . . C15 C -0.2647(6) 0.7621(4) 0.6891(4) 0.097(3) Uani 1 1 d . . . . . H15A H -0.289914 0.723996 0.663467 0.145 Uiso 1 1 calc GR . . . . H15B H -0.207938 0.764354 0.683372 0.145 Uiso 1 1 calc GR . . . . H15C H -0.291541 0.798623 0.680571 0.145 Uiso 1 1 calc GR . . . . N5 N -0.3021(5) 0.4553(5) 0.7544(5) 0.081(2) Uani 0.638(4) 1 d D U P A 1 O15 O -0.2448(5) 0.4167(4) 0.7434(6) 0.096(3) Uani 0.638(4) 1 d D U P A 1 O14 O -0.3707(5) 0.4343(6) 0.7567(5) 0.101(3) Uani 0.638(4) 1 d D U P A 1 O13 O -0.2877(4) 0.5136(4) 0.7598(4) 0.083(2) Uani 0.638(4) 1 d D U P A 1 C17 C -0.1886(3) 0.4748(3) 0.5973(2) 0.0398(12) Uani 1 1 d . . . . . C18 C -0.2185(4) 0.4766(3) 0.5418(3) 0.0545(16) Uani 1 1 d . . . . . H18 H -0.251345 0.509670 0.535412 0.065 Uiso 1 1 calc R . . . . C19 C -0.1993(4) 0.4281(3) 0.4941(3) 0.0617(18) Uani 1 1 d . . . . . H19 H -0.220747 0.428587 0.456194 0.074 Uiso 1 1 calc R . . . . C20 C -0.1494(4) 0.3804(3) 0.5033(2) 0.0502(15) Uani 1 1 d . . . . . H20 H -0.137260 0.348425 0.471514 0.060 Uiso 1 1 calc R . . . . C29 C -0.2477(4) 0.5759(3) 0.6419(3) 0.065(2) Uani 1 1 d . . . . . H29A H -0.230452 0.590607 0.609308 0.078 Uiso 1 1 calc R . . . . H29B H -0.234846 0.609544 0.677225 0.078 Uiso 1 1 calc R . . . . C30 C -0.3379(5) 0.5627(5) 0.6320(4) 0.100(3) Uani 1 1 d . . . . . H30A H -0.355054 0.547575 0.663973 0.150 Uiso 1 1 calc GR . . . . H30B H -0.351102 0.530837 0.596069 0.150 Uiso 1 1 calc GR . . . . H30C H -0.365508 0.601113 0.629594 0.150 Uiso 1 1 calc GR . . . . N16 N 0.5694(4) 0.3344(3) 0.8864(3) 0.0935(19) Uani 1 1 d D U . . . H16 H 0.544423 0.355395 0.921571 0.112 Uiso 0.638(4) 1 calc R . P A 1 H16A H 0.541482 0.350769 0.921317 0.112 Uiso 0.362(4) 1 calc R . P A 2 C9S C 0.4988(8) 0.2987(8) 0.8459(5) 0.102(4) Uani 0.638(4) 1 d D U P A 1 H9SA H 0.452104 0.325695 0.844092 0.122 Uiso 0.638(4) 1 calc R . P A 1 H9SB H 0.482536 0.261252 0.858181 0.122 Uiso 0.638(4) 1 calc R . P A 1 C23S C 0.4632(7) 0.6710(4) 0.8777(7) 0.085(3) Uani 0.638(4) 1 d D U P A 1 H23A H 0.421171 0.671986 0.903789 0.102 Uiso 0.638(4) 1 calc R . P A 1 H23B H 0.436996 0.673621 0.839685 0.102 Uiso 0.638(4) 1 calc R . P A 1 C24S C 0.5265(11) 0.7288(8) 0.9033(9) 0.109(5) Uani 0.638(4) 1 d D U P A 1 H24A H 0.542948 0.731296 0.943925 0.163 Uiso 0.638(4) 1 calc GR . P A 1 H24B H 0.501354 0.767764 0.899301 0.163 Uiso 0.638(4) 1 calc GR . P A 1 H24C H 0.573632 0.722529 0.882030 0.163 Uiso 0.638(4) 1 calc GR . P A 1 O38 O -0.1045(6) 0.0929(5) 1.0178(4) 0.146(3) Uani 1 1 d . . . . . N13 N -0.0573(7) 0.0869(5) 0.9798(5) 0.116(3) Uani 1 1 d . . . . . O39 O -0.0677(6) 0.0488(4) 0.9320(4) 0.153(3) Uani 1 1 d . . . . . O37 O 0.0031(6) 0.1252(4) 0.9888(4) 0.136(3) Uani 1 1 d . . . . . O41 O 0.3920(5) 0.4182(4) 1.0252(4) 0.131(3) Uani 1 1 d . . . . . C20S C 0.3817(9) 0.5522(8) 0.8868(8) 0.096(4) Uani 0.638(4) 1 d D U P A 1 H20A H 0.404573 0.547951 0.924708 0.144 Uiso 0.638(4) 1 calc GR . P A 1 H20B H 0.345180 0.516550 0.868690 0.144 Uiso 0.638(4) 1 calc GR . P A 1 H20C H 0.352153 0.590943 0.891116 0.144 Uiso 0.638(4) 1 calc GR . P A 1 C16S C 0.8794(10) 0.8834(9) 0.8909(9) 0.115(5) Uani 0.638(4) 1 d D U P A 1 H16B H 0.895155 0.919799 0.922571 0.172 Uiso 0.638(4) 1 calc GR . P A 1 H16C H 0.863280 0.848618 0.906434 0.172 Uiso 0.638(4) 1 calc GR . P A 1 H16D H 0.834305 0.893837 0.865988 0.172 Uiso 0.638(4) 1 calc GR . P A 1 C19S C 0.4532(8) 0.5542(6) 0.8471(6) 0.095(3) Uani 0.638(4) 1 d D U P A 1 H19A H 0.484259 0.515709 0.843969 0.114 Uiso 0.638(4) 1 calc R . P A 1 H19B H 0.429840 0.555504 0.808012 0.114 Uiso 0.638(4) 1 calc R . P A 1 C4S C 0.1720(11) 0.0251(10) 0.9097(9) 0.134(3) Uani 0.638(4) 1 d D U P A 1 H4SA H 0.151179 0.038005 0.947036 0.200 Uiso 0.638(4) 1 calc GR . P A 1 H4SB H 0.222517 0.047947 0.910772 0.200 Uiso 0.638(4) 1 calc GR . P A 1 H4SC H 0.181270 -0.019840 0.901042 0.200 Uiso 0.638(4) 1 calc GR . P A 1 C15S C 0.9544(9) 0.8633(8) 0.8541(7) 0.103(3) Uani 0.638(4) 1 d D U P A 1 H15E H 0.934539 0.841333 0.814209 0.124 Uiso 0.638(4) 1 calc R . P A 1 H15F H 0.985705 0.901027 0.852908 0.124 Uiso 0.638(4) 1 calc R . P A 1 C1S C -0.0019(8) 0.1155(10) 0.8406(7) 0.130(2) Uani 0.638(4) 1 d D U P A 1 H1SA H -0.031331 0.151056 0.861432 0.157 Uiso 0.638(4) 1 calc R . P A 1 H1SB H -0.038069 0.077961 0.829987 0.157 Uiso 0.638(4) 1 calc R . P A 1 C5S C 0.1366(9) 0.1553(6) 0.9017(10) 0.131(2) Uani 0.638(4) 1 d D U P A 1 H5SA H 0.174805 0.156210 0.873361 0.157 Uiso 0.638(4) 1 calc R . P A 1 H5SB H 0.166584 0.149613 0.937614 0.157 Uiso 0.638(4) 1 calc R . P A 1 C6S C 0.0855(13) 0.2186(9) 0.9138(10) 0.138(3) Uani 0.638(4) 1 d D U P A 1 H6SA H 0.064990 0.224752 0.951207 0.207 Uiso 0.638(4) 1 calc GR . P A 1 H6SB H 0.040468 0.214711 0.883675 0.207 Uiso 0.638(4) 1 calc GR . P A 1 H6SC H 0.120157 0.254383 0.913736 0.207 Uiso 0.638(4) 1 calc GR . P A 1 C10S C 0.5356(14) 0.2796(11) 0.7843(8) 0.139(6) Uani 0.638(4) 1 d D U P A 1 H10F H 0.575198 0.311626 0.782488 0.208 Uiso 0.638(4) 1 calc GR . P A 1 H10G H 0.492322 0.276322 0.753112 0.208 Uiso 0.638(4) 1 calc GR . P A 1 H10H H 0.561536 0.239312 0.780482 0.208 Uiso 0.638(4) 1 calc GR . P A 1 C14S C 1.0541(13) 0.7834(10) 0.7852(7) 0.124(6) Uani 0.638(4) 1 d D U P A 1 H14C H 1.007772 0.807257 0.775605 0.185 Uiso 0.638(4) 1 calc GR . P A 1 H14D H 1.038678 0.738948 0.776269 0.185 Uiso 0.638(4) 1 calc GR . P A 1 H14E H 1.097384 0.789495 0.762616 0.185 Uiso 0.638(4) 1 calc GR . P A 1 C3S C 0.1075(11) 0.0402(6) 0.8605(8) 0.131(2) Uani 0.638(4) 1 d D U P A 1 H3SA H 0.133830 0.037471 0.825194 0.157 Uiso 0.638(4) 1 calc R . P A 1 H3SB H 0.063441 0.008165 0.851329 0.157 Uiso 0.638(4) 1 calc R . P A 1 C11S C 0.6345(8) 0.2962(7) 0.9087(8) 0.105(3) Uani 0.638(4) 1 d D U P A 1 H11C H 0.663491 0.320639 0.945122 0.126 Uiso 0.638(4) 1 calc R . P A 1 H11D H 0.673445 0.283293 0.880292 0.126 Uiso 0.638(4) 1 calc R . P A 1 C22S C 0.5567(14) 0.5902(10) 0.7751(6) 0.124(5) Uani 0.638(4) 1 d D U P A 1 H22A H 0.498081 0.585862 0.768904 0.186 Uiso 0.638(4) 1 calc GR . P A 1 H22B H 0.580001 0.551014 0.756310 0.186 Uiso 0.638(4) 1 calc GR . P A 1 H22C H 0.574366 0.623943 0.758805 0.186 Uiso 0.638(4) 1 calc GR . P A 1 C18S C 1.0216(11) 0.7211(9) 0.9129(9) 0.113(5) Uani 0.638(4) 1 d D U P A 1 H18C H 1.044460 0.743414 0.951464 0.169 Uiso 0.638(4) 1 calc GR . P A 1 H18D H 1.064550 0.710744 0.888010 0.169 Uiso 0.638(4) 1 calc GR . P A 1 H18E H 0.993987 0.682590 0.914893 0.169 Uiso 0.638(4) 1 calc GR . P A 1 C7S C 0.6018(9) 0.3885(6) 0.8655(6) 0.103(3) Uani 0.638(4) 1 d D U P A 1 H7SA H 0.557350 0.416385 0.859576 0.123 Uiso 0.638(4) 1 calc R . P A 1 H7SB H 0.622098 0.371800 0.827890 0.123 Uiso 0.638(4) 1 calc R . P A 1 C2S C 0.0277(12) 0.1307(10) 0.7836(8) 0.136(3) Uani 0.638(4) 1 d D U P A 1 H2SA H 0.084789 0.122146 0.782542 0.204 Uiso 0.638(4) 1 calc GR . P A 1 H2SB H 0.019193 0.174758 0.784391 0.204 Uiso 0.638(4) 1 calc GR . P A 1 H2SC H -0.003063 0.104394 0.749469 0.204 Uiso 0.638(4) 1 calc GR . P A 1 O14A O -0.3618(11) 0.3865(10) 0.7374(10) 0.107(5) Uani 0.362(4) 1 d D U P A 2 O15A O -0.2404(8) 0.4310(9) 0.7776(8) 0.090(3) Uani 0.362(4) 1 d D U P A 2 N5A N -0.3057(10) 0.4256(11) 0.7431(8) 0.087(3) Uani 0.362(4) 1 d D U P A 2 O13A O -0.2805(6) 0.4495(8) 0.7042(7) 0.094(3) Uani 0.362(4) 1 d D U P A 2 O35A O 0.8039(11) 0.9235(9) 0.7649(10) 0.071(3) Uani 0.362(4) 1 d D U P A 2 N12A N 0.8699(11) 0.9368(9) 0.7464(12) 0.073(3) Uani 0.362(4) 1 d D U P A 2 O34A O 0.8612(5) 0.9910(8) 0.7348(8) 0.079(3) Uani 0.362(4) 1 d D U P A 2 O36A O 0.9296(11) 0.9030(10) 0.7428(10) 0.094(4) Uani 0.362(4) 1 d D U P A 2 C5T C 0.096(2) 0.1699(8) 0.8747(12) 0.131(2) Uani 0.362(4) 1 d D U P A 2 H5TA H 0.051297 0.187567 0.853950 0.157 Uiso 0.362(4) 1 calc R . P A 2 H5TB H 0.143446 0.168535 0.853358 0.157 Uiso 0.362(4) 1 calc R . P A 2 C6T C 0.116(2) 0.2137(16) 0.9398(13) 0.133(3) Uani 0.362(4) 1 d D U P A 2 H6TA H 0.147691 0.190129 0.963545 0.199 Uiso 0.362(4) 1 calc GR . P A 2 H6TB H 0.066213 0.226136 0.956186 0.199 Uiso 0.362(4) 1 calc GR . P A 2 H6TC H 0.147240 0.251018 0.938563 0.199 Uiso 0.362(4) 1 calc GR . P A 2 C1T C 0.038(2) 0.0651(14) 0.8195(7) 0.131(2) Uani 0.362(4) 1 d D U P A 2 H1TA H -0.020000 0.073854 0.815805 0.157 Uiso 0.362(4) 1 calc R . P A 2 H1TB H 0.041524 0.020934 0.821726 0.157 Uiso 0.362(4) 1 calc R . P A 2 C2T C 0.070(2) 0.0682(17) 0.7591(12) 0.132(4) Uani 0.362(4) 1 d D U P A 2 H2TA H 0.115164 0.097958 0.766399 0.199 Uiso 0.362(4) 1 calc GR . P A 2 H2TB H 0.026274 0.081807 0.734722 0.199 Uiso 0.362(4) 1 calc GR . P A 2 H2TC H 0.086271 0.026761 0.739637 0.199 Uiso 0.362(4) 1 calc GR . P A 2 C3T C 0.1551(10) 0.0765(14) 0.8869(16) 0.130(2) Uani 0.362(4) 1 d D U P A 2 H3TA H 0.191687 0.105821 0.916176 0.156 Uiso 0.362(4) 1 calc R . P A 2 H3TB H 0.179947 0.064945 0.850519 0.156 Uiso 0.362(4) 1 calc R . P A 2 C4T C 0.132(2) 0.0151(16) 0.9088(18) 0.132(3) Uani 0.362(4) 1 d D U P A 2 H4TA H 0.142084 0.024466 0.950784 0.198 Uiso 0.362(4) 1 calc GR . P A 2 H4TB H 0.165278 -0.019571 0.892108 0.198 Uiso 0.362(4) 1 calc GR . P A 2 H4TC H 0.075472 0.003537 0.896779 0.198 Uiso 0.362(4) 1 calc GR . P A 2 C23T C 0.5059(19) 0.6784(6) 0.8657(11) 0.097(4) Uani 0.362(4) 1 d D U P A 2 H23C H 0.456296 0.683228 0.841286 0.117 Uiso 0.362(4) 1 calc DR . P A 2 H23D H 0.552141 0.687020 0.846183 0.117 Uiso 0.362(4) 1 calc R . P A 2 C24T C 0.508(2) 0.7288(15) 0.9272(12) 0.095(6) Uani 0.362(4) 1 d D U P A 2 H24D H 0.461269 0.721336 0.946158 0.143 Uiso 0.362(4) 1 calc GR . P A 2 H24E H 0.506586 0.771131 0.921156 0.143 Uiso 0.362(4) 1 calc GR . P A 2 H24F H 0.557119 0.724394 0.951472 0.143 Uiso 0.362(4) 1 calc GR . P A 2 C19T C 0.4205(7) 0.5917(12) 0.8589(13) 0.092(3) Uani 0.362(4) 1 d D U P A 2 H19C H 0.403917 0.582950 0.817082 0.110 Uiso 0.362(4) 1 calc R . P A 2 H19D H 0.387012 0.625099 0.878804 0.110 Uiso 0.362(4) 1 calc R . P A 2 C20T C 0.411(2) 0.5291(13) 0.8820(17) 0.098(6) Uani 0.362(4) 1 d D U P A 2 H20D H 0.447110 0.532801 0.917512 0.147 Uiso 0.362(4) 1 calc GR . P A 2 H20E H 0.425484 0.492748 0.852895 0.147 Uiso 0.362(4) 1 calc GR . P A 2 H20F H 0.355748 0.523956 0.889541 0.147 Uiso 0.362(4) 1 calc GR . P A 2 C21T C 0.5694(15) 0.5827(12) 0.8313(11) 0.093(4) Uani 0.362(4) 1 d D U P A 2 H21C H 0.552332 0.539535 0.810470 0.112 Uiso 0.362(4) 1 calc R . P A 2 H21D H 0.622898 0.581847 0.852621 0.112 Uiso 0.362(4) 1 calc R . P A 2 C22T C 0.572(2) 0.6272(14) 0.7864(12) 0.098(6) Uani 0.362(4) 1 d D U P A 2 H22D H 0.538100 0.663014 0.797653 0.147 Uiso 0.362(4) 1 calc DGR . P A 2 H22E H 0.552834 0.603246 0.747606 0.147 Uiso 0.362(4) 1 calc GR . P A 2 H22F H 0.627513 0.642103 0.787134 0.147 Uiso 0.362(4) 1 calc GR . P A 2 C13T C 1.0696(16) 0.8234(12) 0.8407(12) 0.098(4) Uani 0.362(4) 1 d D U P A 2 H13C H 1.122390 0.837092 0.862787 0.117 Uiso 0.362(4) 1 calc R . P A 2 H13D H 1.053635 0.854109 0.818128 0.117 Uiso 0.362(4) 1 calc R . P A 2 C14T C 1.077(2) 0.7550(13) 0.7976(14) 0.105(7) Uani 0.362(4) 1 d D U P A 2 H14F H 1.102008 0.726528 0.819205 0.157 Uiso 0.362(4) 1 calc GR . P A 2 H14G H 1.109039 0.758697 0.767123 0.157 Uiso 0.362(4) 1 calc GR . P A 2 H14H H 1.022892 0.738448 0.780615 0.157 Uiso 0.362(4) 1 calc GR . P A 2 C15T C 0.9216(9) 0.8323(11) 0.8613(14) 0.104(4) Uani 0.362(4) 1 d D U P A 2 H15G H 0.883269 0.806650 0.875142 0.125 Uiso 0.362(4) 1 calc R . P A 2 H15H H 0.912726 0.823236 0.818891 0.125 Uiso 0.362(4) 1 calc R . P A 2 C16T C 0.913(2) 0.9061(11) 0.8899(17) 0.106(6) Uani 0.362(4) 1 d D U P A 2 H16E H 0.903368 0.911916 0.930134 0.158 Uiso 0.362(4) 1 calc GR . P A 2 H16F H 0.868378 0.922235 0.868931 0.158 Uiso 0.362(4) 1 calc GR . P A 2 H16G H 0.962882 0.928651 0.888024 0.158 Uiso 0.362(4) 1 calc GR . P A 2 C17T C 0.9896(19) 0.7536(7) 0.8849(15) 0.106(4) Uani 0.362(4) 1 d D U P A 2 H17D H 1.020263 0.725640 0.856793 0.127 Uiso 0.362(4) 1 calc R . P A 2 H17E H 0.932061 0.744398 0.871229 0.127 Uiso 0.362(4) 1 calc R . P A 2 C18T C 1.007(2) 0.7335(17) 0.9453(13) 0.114(7) Uani 0.362(4) 1 d D U P A 2 H18F H 0.985903 0.764939 0.975844 0.171 Uiso 0.362(4) 1 calc GR . P A 2 H18G H 1.064824 0.730540 0.954576 0.171 Uiso 0.362(4) 1 calc GR . P A 2 H18H H 0.980536 0.692914 0.942037 0.171 Uiso 0.362(4) 1 calc GR . P A 2 C7T C 0.6527(9) 0.3645(11) 0.8907(14) 0.111(4) Uani 0.362(4) 1 d D U P A 2 H7TA H 0.672919 0.358193 0.852702 0.134 Uiso 0.362(4) 1 calc R . P A 2 H7TB H 0.692007 0.349379 0.917408 0.134 Uiso 0.362(4) 1 calc R . P A 2 C8T C 0.630(2) 0.4366(13) 0.9162(18) 0.116(7) Uani 0.362(4) 1 d D U P A 2 H8TA H 0.673312 0.457453 0.945162 0.174 Uiso 0.362(4) 1 calc GR . P A 2 H8TB H 0.580051 0.437733 0.933748 0.174 Uiso 0.362(4) 1 calc GR . P A 2 H8TC H 0.623687 0.458110 0.884971 0.174 Uiso 0.362(4) 1 calc GR . P A 2 C9T C 0.5127(19) 0.3217(12) 0.8310(10) 0.109(5) Uani 0.362(4) 1 d D U P A 2 H9TA H 0.529180 0.349263 0.807147 0.131 Uiso 0.362(4) 1 calc R . P A 2 H9TB H 0.458074 0.333096 0.840758 0.131 Uiso 0.362(4) 1 calc R . P A 2 C10T C 0.509(3) 0.2498(13) 0.7930(16) 0.122(7) Uani 0.362(4) 1 d D U P A 2 H10I H 0.515927 0.221453 0.818570 0.183 Uiso 0.362(4) 1 calc GR . P A 2 H10J H 0.552496 0.243929 0.768013 0.183 Uiso 0.362(4) 1 calc GR . P A 2 H10K H 0.457473 0.240866 0.769365 0.183 Uiso 0.362(4) 1 calc GR . P A 2 C11T C 0.6114(19) 0.2733(9) 0.8874(12) 0.110(4) Uani 0.362(4) 1 d D U P A 2 H11E H 0.668628 0.278124 0.882332 0.132 Uiso 0.362(4) 1 calc R . P A 2 H11F H 0.586825 0.239653 0.855133 0.132 Uiso 0.362(4) 1 calc R . P A 2 C12T C 0.604(2) 0.2541(16) 0.9477(12) 0.114(7) Uani 0.362(4) 1 d D U P A 2 H12G H 0.625624 0.288493 0.979748 0.171 Uiso 0.362(4) 1 calc GR . P A 2 H12H H 0.634874 0.216640 0.948472 0.171 Uiso 0.362(4) 1 calc GR . P A 2 H12I H 0.547794 0.245699 0.951079 0.171 Uiso 0.362(4) 1 calc GR . P A 2 C90A C 0.168(3) 0.7325(13) 0.6475(17) 0.067(6) Uani 0.362(4) 1 d D U P A 1 H90D H 0.155578 0.762084 0.682594 0.100 Uiso 0.362(4) 1 calc GR . P A 1 H90E H 0.147818 0.690624 0.647224 0.100 Uiso 0.362(4) 1 calc GR . P A 1 H90F H 0.142099 0.745240 0.613937 0.100 Uiso 0.362(4) 1 calc GR . P A 1 C89A C 0.259(3) 0.7316(12) 0.645(4) 0.070(5) Uani 0.362(4) 1 d D U P A 1 H89C H 0.283334 0.711280 0.675313 0.084 Uiso 0.362(4) 1 calc R . P A 1 H89D H 0.270206 0.705404 0.607736 0.084 Uiso 0.362(4) 1 calc R . P A 1 C45A C 0.372(2) 0.2358(19) 0.6438(13) 0.068(6) Uani 0.52(7) 1 d D U P B 2 H45D H 0.394293 0.261696 0.681211 0.102 Uiso 0.52(7) 1 calc GR . P B 2 H45E H 0.385113 0.255284 0.613385 0.102 Uiso 0.52(7) 1 calc GR . P B 2 H45F H 0.394714 0.194246 0.637956 0.102 Uiso 0.52(7) 1 calc GR . P B 2 C44A C 0.280(2) 0.2298(10) 0.642(3) 0.062(5) Uani 0.52(7) 1 d D U P B 2 H44C H 0.257886 0.202432 0.604920 0.075 Uiso 0.52(7) 1 calc R . P B 2 H44D H 0.266963 0.210356 0.673061 0.075 Uiso 0.52(7) 1 calc R . P B 2 O2T O 0.4858(10) 0.3805(8) 0.5718(9) 0.097(4) Uani 0.274(3) 1 d . U P C 2 C32T C 0.3620(12) 0.4341(14) 0.5557(16) 0.109(7) Uani 0.274(3) 1 d G U P C 2 H32A H 0.359540 0.406796 0.516965 0.163 Uiso 0.274(3) 1 calc GR . P C 2 H32B H 0.342271 0.475244 0.553464 0.163 Uiso 0.274(3) 1 calc GR . P C 2 H32C H 0.328727 0.415847 0.578847 0.163 Uiso 0.274(3) 1 calc GR . P C 2 C31T C 0.4500(13) 0.4412(9) 0.5839(14) 0.104(5) Uani 0.274(3) 1 d G U P C 2 H31A H 0.480377 0.470611 0.568330 0.124 Uiso 0.274(3) 1 calc R . P C 2 H31B H 0.451399 0.457959 0.625920 0.124 Uiso 0.274(3) 1 calc R . P C 2 C30T C 0.5686(11) 0.3816(10) 0.5963(13) 0.100(5) Uani 0.274(3) 1 d G U P C 2 H30D H 0.572424 0.397233 0.638593 0.120 Uiso 0.274(3) 1 calc R . P C 2 H30E H 0.601341 0.409891 0.580990 0.120 Uiso 0.274(3) 1 calc R . P C 2 C29T C 0.6004(14) 0.3145(12) 0.5807(16) 0.101(7) Uani 0.274(3) 1 d G U P C 2 H29C H 0.639866 0.312240 0.553200 0.152 Uiso 0.274(3) 1 calc GR . P C 2 H29D H 0.555661 0.284967 0.563502 0.152 Uiso 0.274(3) 1 calc GR . P C 2 H29E H 0.625632 0.303944 0.615483 0.152 Uiso 0.274(3) 1 calc GR . P C 2 O2S O 0.5086(8) 0.3996(7) 0.5704(7) 0.100(4) Uani 0.326(3) 1 d . U P D 1 C32S C 0.3928(11) 0.4617(12) 0.5538(13) 0.105(7) Uani 0.326(3) 1 d G U P D 1 H32D H 0.372129 0.438017 0.515168 0.158 Uiso 0.326(3) 1 calc GR . P D 1 H32E H 0.433543 0.492511 0.551163 0.158 Uiso 0.326(3) 1 calc GR . P D 1 H32F H 0.348709 0.483298 0.573166 0.158 Uiso 0.326(3) 1 calc GR . P D 1 C31S C 0.4306(10) 0.4165(11) 0.5887(11) 0.106(5) Uani 0.326(3) 1 d G U P D 1 H31C H 0.436098 0.436986 0.630184 0.127 Uiso 0.326(3) 1 calc R . P D 1 H31D H 0.395666 0.378591 0.582037 0.127 Uiso 0.326(3) 1 calc R . P D 1 C30S C 0.5497(11) 0.3573(11) 0.6003(10) 0.103(4) Uani 0.326(3) 1 d G U P D 1 H30F H 0.517158 0.318178 0.593932 0.124 Uiso 0.326(3) 1 calc R . P D 1 H30G H 0.557510 0.376624 0.642041 0.124 Uiso 0.326(3) 1 calc R . P D 1 C29S C 0.6320(11) 0.3426(12) 0.5773(13) 0.096(6) Uani 0.326(3) 1 d G U P D 1 H29F H 0.642118 0.369867 0.552099 0.144 Uiso 0.326(3) 1 calc GR . P D 1 H29G H 0.631644 0.298894 0.555734 0.144 Uiso 0.326(3) 1 calc GR . P D 1 H29H H 0.674260 0.349784 0.609670 0.144 Uiso 0.326(3) 1 calc GR . P D 1 O1T O 0.0307(10) 0.8798(8) 0.5772(8) 0.085(4) Uani 0.274(3) 1 d . U P C 2 C25T C 0.1460(14) 0.9329(13) 0.5542(14) 0.100(7) Uani 0.274(3) 1 d G U P C 2 H25A H 0.128192 0.914616 0.513631 0.150 Uiso 0.274(3) 1 calc GR . P C 2 H25B H 0.184785 0.905628 0.568523 0.150 Uiso 0.274(3) 1 calc GR . P C 2 H25C H 0.171344 0.974068 0.558482 0.150 Uiso 0.274(3) 1 calc GR . P C 2 C26T C 0.0729(13) 0.9397(9) 0.5892(11) 0.091(4) Uani 0.274(3) 1 d G U P C 2 H26A H 0.091108 0.953788 0.630740 0.110 Uiso 0.274(3) 1 calc R . P C 2 H26B H 0.036687 0.971259 0.578353 0.110 Uiso 0.274(3) 1 calc R . P C 2 C27T C -0.0392(13) 0.8808(10) 0.6078(11) 0.091(4) Uani 0.274(3) 1 d G U P C 2 H27A H -0.077603 0.911234 0.597264 0.110 Uiso 0.274(3) 1 calc R . P C 2 H27B H -0.023272 0.893748 0.649677 0.110 Uiso 0.274(3) 1 calc R . P C 2 C28T C -0.0792(14) 0.8146(11) 0.5916(14) 0.094(7) Uani 0.274(3) 1 d G U P C 2 H28A H -0.048882 0.786566 0.564140 0.140 Uiso 0.274(3) 1 calc GR . P C 2 H28B H -0.134362 0.816526 0.574235 0.140 Uiso 0.274(3) 1 calc GR . P C 2 H28C H -0.079803 0.798950 0.626236 0.140 Uiso 0.274(3) 1 calc GR . P C 2 O1S O 0.0110(8) 0.8984(7) 0.5755(6) 0.089(4) Uani 0.326(3) 1 d . U P D 1 C25S C 0.1207(11) 0.9583(11) 0.5536(11) 0.089(6) Uani 0.326(3) 1 d G U P D 1 H25D H 0.130575 0.932529 0.515980 0.134 Uiso 0.326(3) 1 calc GR . P D 1 H25E H 0.169862 0.982071 0.572161 0.134 Uiso 0.326(3) 1 calc GR . P D 1 H25F H 0.077988 0.987265 0.548688 0.134 Uiso 0.326(3) 1 calc GR . P D 1 C26S C 0.0951(9) 0.9158(10) 0.5916(9) 0.093(4) Uani 0.326(3) 1 d G U P D 1 H26C H 0.127565 0.877857 0.585931 0.111 Uiso 0.326(3) 1 calc R . P D 1 H26D H 0.104005 0.938245 0.632557 0.111 Uiso 0.326(3) 1 calc R . P D 1 C27S C -0.0194(10) 0.8583(10) 0.6086(9) 0.094(4) Uani 0.326(3) 1 d G U P D 1 H27C H -0.012723 0.879657 0.649891 0.112 Uiso 0.326(3) 1 calc R . P D 1 H27D H 0.010798 0.819284 0.603233 0.112 Uiso 0.326(3) 1 calc R . P D 1 C28S C -0.1094(10) 0.8429(11) 0.5878(11) 0.090(6) Uani 0.326(3) 1 d G U P D 1 H28D H -0.114691 0.810623 0.551670 0.134 Uiso 0.326(3) 1 calc GR . P D 1 H28E H -0.135774 0.880669 0.581656 0.134 Uiso 0.326(3) 1 calc GR . P D 1 H28F H -0.134728 0.827797 0.616866 0.134 Uiso 0.326(3) 1 calc GR . P D 1 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 Dy5 0.03549(13) 0.03239(12) 0.02526(12) 0.00569(9) 0.00347(9) -0.00430(9) Dy6 0.04799(16) 0.04873(15) 0.02551(13) 0.00983(11) -0.00117(11) -0.01895(12) Dy4 0.04363(15) 0.04379(14) 0.02761(13) 0.00636(10) 0.00460(10) -0.01306(11) Dy2 0.03378(13) 0.03183(12) 0.02505(12) 0.00568(9) 0.00118(9) 0.00334(9) Dy3 0.04127(14) 0.04181(14) 0.02522(12) 0.00430(10) 0.00030(10) 0.01197(11) Dy1 0.05061(16) 0.05268(16) 0.02863(13) 0.01182(11) 0.00884(11) 0.02147(13) O28 0.042(2) 0.044(2) 0.0259(18) 0.0034(15) 0.0062(15) -0.0081(16) N10 0.041(3) 0.037(2) 0.037(3) 0.0046(19) 0.001(2) -0.0002(19) O29 0.051(2) 0.036(2) 0.035(2) 0.0091(16) 0.0025(17) -0.0040(17) O20 0.050(2) 0.041(2) 0.0269(19) -0.0006(15) 0.0089(16) -0.0115(17) N7 0.047(3) 0.040(2) 0.028(2) 0.0036(19) 0.0028(19) -0.004(2) C8S 0.117(11) 0.117(10) 0.132(10) 0.018(9) -0.002(11) -0.015(10) O19 0.083(3) 0.046(2) 0.046(2) 0.0098(19) 0.021(2) -0.018(2) O22 0.039(2) 0.049(2) 0.0249(18) 0.0111(16) -0.0008(15) -0.0078(16) N8 0.042(3) 0.042(3) 0.041(3) 0.015(2) 0.012(2) 0.007(2) O23 0.056(2) 0.037(2) 0.039(2) 0.0080(16) 0.0078(18) -0.0081(17) O24 0.053(2) 0.052(2) 0.041(2) 0.0093(18) -0.0023(18) -0.0179(19) O30 0.052(2) 0.051(2) 0.035(2) 0.0131(18) 0.0060(17) -0.0123(18) O25 0.120(4) 0.056(3) 0.042(3) 0.018(2) -0.018(3) -0.047(3) O27 0.111(4) 0.059(3) 0.058(3) 0.028(2) -0.016(3) -0.042(3) N9 0.043(3) 0.045(3) 0.030(2) 0.008(2) 0.0019(19) -0.006(2) O26 0.045(2) 0.046(2) 0.0273(18) 0.0146(16) -0.0002(15) -0.0128(17) O7 0.040(2) 0.049(2) 0.0248(18) 0.0100(15) 0.0047(15) 0.0075(16) N15 0.118(5) 0.120(4) 0.142(5) 0.037(4) -0.021(4) -0.013(4) O11 0.043(2) 0.0381(19) 0.0278(18) -0.0008(15) -0.0025(15) 0.0071(16) N4 0.041(2) 0.038(2) 0.027(2) 0.0009(18) 0.0006(18) 0.0045(19) O10 0.080(3) 0.044(2) 0.040(2) 0.0071(18) -0.012(2) 0.020(2) O12 0.095(4) 0.045(2) 0.056(3) 0.004(2) -0.006(2) 0.031(2) O5 0.047(2) 0.0308(18) 0.035(2) 0.0048(15) 0.0006(16) 0.0016(16) N2 0.040(2) 0.037(2) 0.030(2) 0.0045(18) 0.0035(19) -0.0031(19) O4 0.040(2) 0.048(2) 0.0233(18) 0.0064(15) -0.0002(15) 0.0086(16) O8 0.052(2) 0.037(2) 0.042(2) 0.0085(17) -0.0025(18) 0.0062(17) N3 0.039(2) 0.047(3) 0.037(3) 0.016(2) -0.005(2) -0.004(2) O9 0.059(3) 0.054(2) 0.033(2) 0.0079(18) 0.0117(18) 0.023(2) N1 0.043(3) 0.045(3) 0.031(2) 0.011(2) 0.0068(19) 0.004(2) O2 0.049(2) 0.053(2) 0.0255(18) 0.0132(16) 0.0082(16) 0.0182(18) C12 0.042(3) 0.044(3) 0.037(3) 0.015(2) 0.003(2) -0.001(2) O6 0.052(2) 0.047(2) 0.040(2) 0.0116(18) -0.0012(18) 0.0161(18) N18 0.069(3) 0.078(4) 0.092(4) 0.026(3) 0.007(3) -0.003(3) O40 0.161(8) 0.165(8) 0.102(6) 0.066(6) -0.011(5) 0.020(6) O42 0.127(6) 0.130(6) 0.096(5) 0.030(4) -0.007(4) 0.027(5) C106 0.034(3) 0.047(3) 0.026(3) 0.006(2) 0.003(2) 0.006(2) C118 0.038(3) 0.038(3) 0.044(3) 0.006(2) 0.000(2) 0.000(2) O21 0.091(4) 0.052(3) 0.059(3) 0.009(2) 0.017(3) -0.028(2) C58 0.030(3) 0.037(3) 0.026(3) 0.004(2) 0.003(2) -0.003(2) C53 0.036(3) 0.039(3) 0.028(3) 0.002(2) 0.003(2) 0.000(2) C23 0.045(3) 0.034(3) 0.042(3) 0.000(2) 0.003(2) -0.003(2) C16 0.028(3) 0.043(3) 0.029(3) 0.009(2) -0.001(2) -0.008(2) O3 0.117(4) 0.061(3) 0.067(3) 0.027(3) 0.028(3) 0.045(3) C12S 0.131(11) 0.104(10) 0.143(11) 0.038(10) -0.014(10) -0.001(9) C21S 0.083(6) 0.091(7) 0.094(6) 0.021(6) 0.013(5) 0.005(6) N14 0.112(7) 0.097(6) 0.086(6) 0.018(5) -0.012(5) 0.005(5) C17S 0.076(6) 0.092(6) 0.134(6) 0.027(6) 0.010(6) 0.012(5) N17 0.074(4) 0.085(4) 0.106(4) 0.025(3) 0.004(3) 0.007(3) C13S 0.088(6) 0.100(7) 0.102(7) 0.026(6) 0.009(6) -0.008(6) O34 0.045(3) 0.099(6) 0.076(5) 0.019(4) -0.007(3) -0.014(4) N12 0.039(4) 0.098(5) 0.080(5) 0.032(5) -0.004(3) 0.003(4) O35 0.054(4) 0.091(4) 0.100(6) 0.020(5) 0.013(4) -0.001(4) O36 0.052(5) 0.115(7) 0.113(7) 0.025(6) 0.006(5) 0.004(5) C107 0.037(3) 0.051(3) 0.034(3) 0.011(2) 0.010(2) 0.003(2) C108 0.067(4) 0.065(4) 0.043(4) 0.023(3) 0.015(3) -0.001(3) C109 0.083(5) 0.076(5) 0.028(3) 0.014(3) 0.017(3) 0.000(4) C110 0.070(4) 0.054(4) 0.028(3) -0.001(3) 0.005(3) 0.002(3) C111 0.042(3) 0.047(3) 0.029(3) 0.006(2) 0.003(2) 0.004(2) C112 0.052(3) 0.047(3) 0.030(3) -0.002(2) 0.002(3) 0.002(3) C113 0.043(3) 0.034(3) 0.049(3) 0.000(2) 0.000(3) -0.003(2) C114 0.079(5) 0.047(4) 0.057(4) -0.008(3) 0.009(4) -0.010(3) C115 0.094(6) 0.044(4) 0.076(5) -0.013(4) 0.018(4) -0.013(4) C116 0.082(5) 0.036(4) 0.099(6) 0.011(4) 0.011(5) -0.008(3) C117 0.067(4) 0.036(3) 0.069(4) 0.015(3) 0.011(3) 0.001(3) N11 0.044(4) 0.095(5) 0.096(5) 0.016(4) 0.009(3) 0.002(4) O32 0.083(4) 0.077(4) 0.166(7) 0.055(4) 0.034(4) 0.010(3) O31 0.062(3) 0.090(4) 0.091(4) 0.019(3) 0.014(3) -0.004(3) O33 0.070(4) 0.162(7) 0.191(9) 0.002(6) 0.023(5) 0.037(5) C73 0.030(3) 0.037(3) 0.033(3) 0.005(2) 0.002(2) 0.004(2) C72 0.045(3) 0.039(3) 0.037(3) 0.005(2) 0.006(2) 0.000(2) C71 0.056(4) 0.034(3) 0.049(4) -0.003(3) -0.007(3) -0.002(3) C70 0.081(5) 0.050(4) 0.032(3) 0.000(3) 0.003(3) 0.001(3) C69 0.074(4) 0.052(4) 0.027(3) 0.007(3) 0.013(3) 0.002(3) C68 0.042(3) 0.040(3) 0.034(3) 0.006(2) 0.004(2) 0.003(2) C67 0.067(4) 0.061(4) 0.030(3) 0.010(3) 0.010(3) -0.009(3) C66 0.061(4) 0.056(4) 0.045(3) 0.020(3) 0.014(3) -0.005(3) C61 0.052(4) 0.048(3) 0.045(3) 0.017(3) 0.011(3) -0.005(3) C62 0.051(4) 0.051(4) 0.058(4) 0.021(3) 0.006(3) -0.007(3) C74 0.071(5) 0.064(4) 0.088(6) 0.030(4) -0.003(4) -0.028(4) C75 0.141(9) 0.061(5) 0.076(6) 0.003(4) -0.004(6) -0.039(5) C63 0.068(4) 0.057(4) 0.070(5) 0.028(4) 0.020(4) -0.013(3) C64 0.103(6) 0.077(5) 0.066(5) 0.033(4) 0.039(4) -0.014(5) C65 0.099(6) 0.075(5) 0.048(4) 0.020(4) 0.026(4) -0.017(4) C76 0.035(3) 0.048(3) 0.029(3) 0.009(2) 0.000(2) 0.003(2) C81 0.049(3) 0.059(4) 0.030(3) 0.012(3) 0.005(2) 0.001(3) C82 0.059(4) 0.057(4) 0.032(3) 0.020(3) 0.008(3) 0.007(3) C83 0.046(3) 0.045(3) 0.047(3) 0.022(3) 0.022(3) 0.011(3) C84 0.057(4) 0.065(4) 0.065(4) 0.037(3) 0.020(3) 0.009(3) C85 0.065(5) 0.077(5) 0.084(6) 0.051(4) 0.018(4) 0.014(4) C86 0.058(4) 0.046(4) 0.122(7) 0.048(4) 0.034(5) 0.008(3) C87 0.060(4) 0.039(3) 0.074(5) 0.018(3) 0.009(3) 0.001(3) C88 0.043(3) 0.036(3) 0.054(4) 0.018(3) 0.011(3) 0.004(2) C80 0.075(5) 0.093(5) 0.026(3) 0.015(3) 0.000(3) -0.003(4) C79 0.097(6) 0.088(6) 0.032(4) 0.002(4) -0.012(4) -0.017(5) C78 0.070(5) 0.072(5) 0.039(4) 0.002(3) -0.007(3) -0.023(4) C77 0.042(3) 0.051(3) 0.031(3) 0.008(2) -0.001(2) -0.003(3) C89 0.090(9) 0.061(6) 0.053(8) 0.012(6) -0.009(8) -0.047(6) C90 0.094(9) 0.080(10) 0.063(7) 0.002(9) 0.007(7) -0.051(11) C119 0.075(5) 0.066(4) 0.052(4) 0.021(3) 0.014(3) -0.031(4) C120 0.072(6) 0.140(8) 0.090(6) 0.047(6) 0.016(5) -0.036(5) C91 0.049(3) 0.043(3) 0.042(3) 0.010(3) -0.005(3) -0.018(3) C92 0.056(4) 0.052(4) 0.048(4) 0.012(3) -0.003(3) -0.017(3) C104 0.105(6) 0.058(4) 0.077(5) 0.032(4) -0.005(5) -0.035(4) C105 0.113(7) 0.086(6) 0.079(6) 0.049(5) 0.007(5) -0.023(5) C93 0.078(5) 0.051(4) 0.064(5) 0.013(3) 0.001(4) -0.026(3) C94 0.103(6) 0.055(4) 0.051(4) -0.004(3) 0.001(4) -0.033(4) C95 0.083(5) 0.052(4) 0.044(4) 0.004(3) 0.004(3) -0.022(3) C96 0.051(3) 0.042(3) 0.037(3) 0.004(2) -0.001(3) -0.013(3) C97 0.051(3) 0.046(3) 0.029(3) 0.008(2) -0.002(2) -0.010(3) C98 0.038(3) 0.040(3) 0.029(3) 0.011(2) 0.005(2) -0.001(2) C99 0.058(4) 0.050(3) 0.027(3) 0.008(2) -0.002(2) -0.003(3) C100 0.078(4) 0.050(3) 0.032(3) 0.017(3) 0.007(3) 0.001(3) C101 0.066(4) 0.039(3) 0.041(3) 0.019(3) 0.015(3) 0.001(3) C102 0.041(3) 0.037(3) 0.038(3) 0.011(2) 0.006(2) 0.002(2) C103 0.035(3) 0.042(3) 0.030(3) 0.012(2) 0.006(2) 0.005(2) C57 0.043(3) 0.035(3) 0.037(3) 0.007(2) 0.005(2) 0.001(2) C56 0.067(4) 0.031(3) 0.044(3) 0.001(2) 0.015(3) 0.001(3) C55 0.074(4) 0.046(3) 0.028(3) -0.007(2) 0.004(3) -0.006(3) C54 0.061(4) 0.047(3) 0.028(3) 0.005(2) 0.001(3) 0.000(3) C52 0.051(3) 0.051(3) 0.025(3) 0.008(2) 0.000(2) 0.006(3) C51 0.049(3) 0.047(3) 0.035(3) 0.014(2) 0.002(2) 0.006(3) C46 0.049(3) 0.044(3) 0.037(3) 0.009(2) -0.002(2) 0.008(3) C47 0.054(4) 0.047(3) 0.046(3) 0.009(3) -0.002(3) 0.007(3) C48 0.078(5) 0.053(4) 0.058(4) 0.019(3) -0.006(4) 0.021(3) C49 0.094(6) 0.072(5) 0.051(4) 0.025(4) -0.012(4) 0.031(4) C50 0.081(5) 0.065(4) 0.039(3) 0.019(3) -0.005(3) 0.017(4) C59 0.101(6) 0.047(4) 0.072(5) 0.010(3) 0.011(4) 0.033(4) C60 0.133(8) 0.066(5) 0.071(5) 0.003(4) 0.016(5) 0.039(5) O16 0.061(3) 0.088(4) 0.131(5) 0.050(4) 0.000(3) -0.010(3) N6 0.042(3) 0.095(5) 0.070(4) 0.001(4) 0.005(3) -0.008(3) O18 0.065(4) 0.152(7) 0.169(8) -0.006(6) 0.019(4) -0.038(4) O17 0.053(3) 0.079(4) 0.090(4) 0.004(3) -0.005(3) 0.007(3) C28 0.042(3) 0.037(3) 0.044(3) 0.007(2) 0.004(2) -0.004(2) C27 0.065(4) 0.036(3) 0.061(4) 0.014(3) -0.005(3) 0.001(3) C26 0.069(5) 0.031(3) 0.094(6) 0.004(3) -0.005(4) 0.004(3) C25 0.086(5) 0.045(4) 0.076(5) -0.018(4) -0.004(4) 0.014(4) C24 0.070(4) 0.052(4) 0.054(4) -0.010(3) -0.004(3) 0.006(3) C22 0.047(3) 0.046(3) 0.027(3) -0.001(2) 0.004(2) -0.004(3) C21 0.040(3) 0.048(3) 0.025(3) 0.007(2) 0.001(2) -0.006(2) C43 0.045(3) 0.031(3) 0.057(4) 0.013(3) -0.005(3) -0.006(2) C38 0.037(3) 0.041(3) 0.053(4) 0.020(3) -0.009(3) -0.007(2) C37 0.054(4) 0.060(4) 0.037(3) 0.021(3) -0.002(3) -0.008(3) C36 0.050(3) 0.058(4) 0.029(3) 0.013(3) 0.003(2) -0.004(3) C35 0.082(5) 0.081(5) 0.027(3) 0.015(3) 0.000(3) 0.001(4) C34 0.106(6) 0.091(6) 0.032(4) 0.005(4) 0.021(4) 0.017(5) C33 0.075(5) 0.070(4) 0.039(4) 0.000(3) 0.014(3) 0.020(4) C32 0.046(3) 0.048(3) 0.030(3) 0.005(2) 0.006(2) -0.001(3) C44 0.066(12) 0.064(7) 0.048(6) 0.010(8) 0.020(10) 0.035(8) C45 0.069(11) 0.078(12) 0.062(9) 0.006(10) 0.020(8) 0.034(12) C31 0.034(3) 0.047(3) 0.028(3) 0.007(2) 0.004(2) -0.004(2) C39 0.053(4) 0.064(4) 0.076(5) 0.045(4) -0.002(3) 0.000(3) C40 0.060(4) 0.069(5) 0.106(7) 0.057(5) -0.009(4) -0.008(4) C41 0.051(4) 0.046(4) 0.125(7) 0.042(4) -0.006(4) -0.001(3) C42 0.062(4) 0.037(3) 0.085(5) 0.014(3) -0.005(4) -0.002(3) O1 0.148(5) 0.072(3) 0.051(3) 0.024(2) 0.038(3) 0.063(3) C1 0.061(4) 0.048(3) 0.049(4) 0.008(3) 0.020(3) 0.018(3) C2 0.059(4) 0.051(4) 0.060(4) 0.012(3) 0.019(3) 0.017(3) C3 0.073(5) 0.046(4) 0.075(5) 0.008(3) 0.019(4) 0.015(3) C4 0.106(6) 0.064(5) 0.068(5) -0.003(4) 0.031(5) 0.035(4) C5 0.110(6) 0.061(4) 0.051(4) 0.000(3) 0.020(4) 0.028(4) C6 0.055(4) 0.046(3) 0.045(3) 0.008(3) 0.015(3) 0.010(3) C7 0.069(4) 0.054(4) 0.033(3) 0.007(3) 0.010(3) 0.010(3) C8 0.041(3) 0.041(3) 0.028(3) 0.012(2) 0.004(2) -0.003(2) C13 0.036(3) 0.043(3) 0.029(3) 0.011(2) 0.005(2) 0.000(2) C11 0.056(4) 0.047(3) 0.047(3) 0.022(3) -0.004(3) -0.002(3) C10 0.084(5) 0.060(4) 0.029(3) 0.019(3) 0.002(3) 0.005(3) C9 0.074(4) 0.052(4) 0.032(3) 0.010(3) 0.010(3) 0.005(3) C14 0.086(6) 0.051(4) 0.098(6) 0.024(4) 0.012(5) 0.026(4) C15 0.125(8) 0.084(6) 0.092(7) 0.046(5) 0.003(6) 0.032(6) N5 0.049(4) 0.102(5) 0.103(5) 0.042(5) 0.024(4) -0.005(4) O15 0.072(4) 0.091(5) 0.126(6) 0.028(5) 0.010(5) 0.003(4) O14 0.050(5) 0.130(8) 0.133(8) 0.039(7) 0.030(5) -0.010(5) O13 0.046(4) 0.108(5) 0.103(5) 0.037(5) 0.027(4) 0.005(4) C17 0.040(3) 0.046(3) 0.032(3) 0.009(2) 0.003(2) -0.001(2) C18 0.056(4) 0.066(4) 0.042(3) 0.022(3) -0.007(3) 0.005(3) C19 0.074(5) 0.080(5) 0.030(3) 0.018(3) -0.006(3) 0.003(4) C20 0.060(4) 0.058(4) 0.029(3) 0.006(3) -0.002(3) -0.007(3) C29 0.077(5) 0.064(4) 0.054(4) 0.015(3) -0.001(3) 0.036(4) C30 0.073(6) 0.146(9) 0.084(6) 0.035(6) 0.000(5) 0.050(6) N16 0.094(4) 0.096(4) 0.089(4) 0.026(3) -0.010(3) 0.007(3) C9S 0.108(7) 0.108(7) 0.080(6) 0.014(6) -0.012(6) 0.011(6) C23S 0.063(5) 0.086(5) 0.112(6) 0.032(5) 0.018(5) 0.001(5) C24S 0.094(10) 0.077(8) 0.157(12) 0.024(9) 0.035(9) -0.003(7) O38 0.141(8) 0.180(9) 0.111(7) 0.028(6) 0.006(6) -0.006(7) N13 0.115(8) 0.115(8) 0.109(8) 0.020(7) -0.016(7) 0.001(6) O39 0.159(8) 0.145(7) 0.119(7) -0.024(6) -0.015(6) -0.007(6) O37 0.132(7) 0.136(7) 0.124(7) 0.011(5) -0.005(5) -0.034(6) O41 0.135(7) 0.152(7) 0.101(6) 0.013(5) 0.027(5) 0.021(6) C20S 0.083(9) 0.086(9) 0.121(9) 0.032(8) 0.006(8) -0.025(7) C16S 0.097(10) 0.094(10) 0.144(10) 0.020(9) -0.008(9) 0.024(8) C19S 0.082(6) 0.084(6) 0.111(7) 0.013(6) 0.004(6) -0.010(5) C4S 0.121(6) 0.126(6) 0.146(6) 0.033(5) -0.023(5) -0.009(5) C15S 0.095(7) 0.091(7) 0.126(7) 0.037(6) -0.005(6) 0.013(6) C1S 0.120(5) 0.124(5) 0.142(5) 0.037(4) -0.020(4) -0.013(4) C5S 0.120(5) 0.122(5) 0.145(5) 0.035(4) -0.021(4) -0.013(4) C6S 0.127(6) 0.126(6) 0.153(6) 0.035(5) -0.020(5) -0.013(5) C10S 0.150(12) 0.133(11) 0.107(10) -0.012(10) -0.012(9) 0.012(10) C14S 0.126(11) 0.128(11) 0.109(10) 0.006(9) 0.033(9) -0.014(10) C3S 0.120(5) 0.123(5) 0.143(5) 0.035(4) -0.021(4) -0.012(4) C11S 0.099(6) 0.100(6) 0.110(7) 0.024(6) -0.014(6) 0.001(5) C22S 0.132(10) 0.135(11) 0.106(9) 0.024(10) 0.034(9) 0.010(10) C18S 0.098(9) 0.088(9) 0.165(11) 0.047(9) 0.030(9) 0.014(7) C7S 0.104(7) 0.104(7) 0.103(7) 0.037(6) -0.004(6) -0.003(6) C2S 0.127(6) 0.133(6) 0.143(6) 0.039(5) -0.018(5) -0.015(5) O14A 0.067(8) 0.137(11) 0.118(10) 0.037(10) 0.003(8) -0.030(9) O15A 0.063(5) 0.101(6) 0.109(7) 0.036(6) -0.002(5) -0.013(5) N5A 0.054(5) 0.108(6) 0.108(6) 0.041(5) 0.014(5) -0.009(5) O13A 0.066(5) 0.114(6) 0.109(6) 0.042(5) 0.012(5) -0.015(5) O35A 0.051(5) 0.088(6) 0.083(7) 0.029(5) 0.025(5) 0.000(5) N12A 0.046(4) 0.095(6) 0.084(6) 0.032(6) 0.005(4) 0.003(5) O34A 0.053(5) 0.097(6) 0.093(6) 0.040(5) 0.001(5) -0.010(5) O36A 0.061(7) 0.125(10) 0.099(9) 0.032(9) 0.011(7) 0.012(8) C5T 0.120(5) 0.122(5) 0.144(5) 0.036(4) -0.020(4) -0.013(4) C6T 0.123(6) 0.123(6) 0.147(6) 0.038(5) -0.023(5) -0.013(5) C1T 0.120(5) 0.123(5) 0.142(5) 0.037(4) -0.020(4) -0.013(4) C2T 0.124(7) 0.128(6) 0.141(7) 0.040(6) -0.019(6) -0.015(6) C3T 0.119(5) 0.122(5) 0.144(5) 0.036(4) -0.021(4) -0.012(4) C4T 0.120(6) 0.124(6) 0.145(6) 0.034(5) -0.023(5) -0.011(5) C23T 0.085(7) 0.091(7) 0.117(7) 0.027(7) 0.010(7) 0.004(7) C24T 0.092(11) 0.079(10) 0.128(12) 0.041(10) 0.038(10) -0.013(10) C19T 0.074(6) 0.091(6) 0.111(6) 0.026(6) 0.008(6) -0.003(6) C20T 0.082(12) 0.092(12) 0.116(11) 0.016(11) 0.009(11) -0.009(10) C21T 0.085(7) 0.099(8) 0.096(7) 0.023(7) 0.014(7) 0.002(7) C22T 0.098(11) 0.103(12) 0.093(11) 0.023(11) 0.020(10) -0.009(11) C13T 0.090(7) 0.099(8) 0.105(8) 0.025(7) 0.013(7) -0.007(7) C14T 0.094(12) 0.111(12) 0.103(11) 0.017(11) 0.005(10) 0.008(11) C15T 0.084(7) 0.096(7) 0.129(7) 0.025(6) 0.003(6) 0.009(6) C16T 0.094(12) 0.094(12) 0.131(11) 0.033(11) 0.011(11) 0.014(10) C17T 0.084(8) 0.097(7) 0.134(8) 0.027(7) 0.004(7) 0.004(7) C18T 0.099(11) 0.092(11) 0.149(13) 0.023(12) 0.016(12) 0.021(10) C7T 0.107(7) 0.109(7) 0.112(7) 0.022(6) -0.005(6) -0.001(6) C8T 0.109(13) 0.109(11) 0.127(12) 0.030(10) -0.005(12) -0.008(12) C9T 0.115(8) 0.111(8) 0.089(8) 0.010(7) -0.016(7) 0.015(7) C10T 0.129(13) 0.124(13) 0.093(11) -0.003(11) -0.006(11) -0.004(12) C11T 0.106(8) 0.106(8) 0.112(8) 0.025(7) -0.013(7) 0.005(7) C12T 0.121(12) 0.089(12) 0.121(13) 0.020(11) -0.027(12) 0.000(11) C90A 0.081(11) 0.060(11) 0.054(9) 0.008(10) -0.001(8) -0.051(12) C89A 0.087(10) 0.062(8) 0.055(9) 0.009(8) -0.008(9) -0.041(8) C45A 0.069(11) 0.078(11) 0.055(8) 0.006(9) 0.015(8) 0.034(11) C44A 0.067(11) 0.067(7) 0.054(6) 0.011(7) 0.016(10) 0.029(8) O2T 0.087(10) 0.102(10) 0.109(7) 0.046(7) 0.004(7) -0.012(7) C32T 0.105(14) 0.106(15) 0.127(13) 0.051(12) 0.014(12) -0.008(12) C31T 0.095(10) 0.107(11) 0.116(8) 0.043(8) 0.007(8) -0.018(8) C30T 0.093(10) 0.103(11) 0.112(8) 0.046(8) 0.002(8) -0.015(8) C29T 0.091(14) 0.104(15) 0.116(12) 0.049(12) -0.004(12) -0.001(11) O2S 0.090(9) 0.108(10) 0.111(7) 0.044(7) 0.006(7) -0.009(7) C32S 0.083(13) 0.100(14) 0.131(13) 0.029(12) -0.002(12) -0.018(11) C31S 0.096(10) 0.110(11) 0.116(8) 0.041(8) 0.007(8) -0.019(8) C30S 0.096(10) 0.109(11) 0.113(8) 0.045(8) 0.004(8) -0.017(8) C29S 0.087(13) 0.090(13) 0.119(12) 0.047(11) -0.008(11) 0.003(11) O1T 0.089(9) 0.098(9) 0.071(6) 0.024(6) 0.010(6) 0.011(6) C25T 0.103(14) 0.093(14) 0.096(12) 0.013(12) -0.002(12) 0.016(12) C26T 0.095(10) 0.097(10) 0.078(7) 0.015(7) 0.003(7) 0.015(7) C27T 0.099(9) 0.099(10) 0.077(7) 0.024(7) 0.010(7) 0.016(7) C28T 0.104(14) 0.100(14) 0.085(11) 0.036(11) 0.014(11) 0.010(11) O1S 0.093(9) 0.101(9) 0.073(6) 0.024(6) 0.008(6) 0.009(6) C25S 0.088(13) 0.088(13) 0.085(11) 0.008(11) 0.009(11) 0.013(11) C26S 0.096(9) 0.099(10) 0.079(7) 0.018(7) 0.001(7) 0.017(7) C27S 0.098(9) 0.103(10) 0.079(7) 0.024(7) 0.006(7) 0.019(7) C28S 0.095(13) 0.092(13) 0.086(11) 0.027(11) 0.017(10) 0.012(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Dy4 Dy5 Dy6 143.722(9) . . ? O28 Dy5 Dy6 41.55(8) . . ? O28 Dy5 Dy4 161.51(9) . . ? O28 Dy5 N10 69.36(13) . . ? O28 Dy5 O29 118.13(13) . . ? O28 Dy5 N8 83.72(13) . . ? O28 Dy5 O23 69.31(13) . . ? N10 Dy5 Dy6 109.17(10) . . ? N10 Dy5 Dy4 97.20(11) . . ? N10 Dy5 N8 85.85(14) . . ? O29 Dy5 Dy6 126.57(9) . . ? O29 Dy5 Dy4 43.41(9) . . ? O29 Dy5 N10 67.29(14) . . ? O29 Dy5 N8 132.94(14) . . ? O20 Dy5 Dy6 107.11(9) . . ? O20 Dy5 Dy4 40.22(9) . . ? O20 Dy5 O28 148.14(12) . . ? O20 Dy5 N10 136.57(14) . . ? O20 Dy5 O29 72.23(13) . . ? O20 Dy5 O22 69.28(12) . . ? O20 Dy5 N8 111.90(14) . . ? O20 Dy5 O23 90.68(13) . . ? O22 Dy5 Dy6 162.70(9) . . ? O22 Dy5 Dy4 41.46(8) . . ? O22 Dy5 O28 141.99(12) . . ? O22 Dy5 N10 82.17(13) . . ? O22 Dy5 O29 69.41(13) . . ? O22 Dy5 N8 69.18(13) . . ? O22 Dy5 O23 119.50(13) . . ? N8 Dy5 Dy6 97.97(11) . . ? N8 Dy5 Dy4 108.62(10) . . ? O23 Dy5 Dy6 43.22(10) . . ? O23 Dy5 Dy4 127.71(9) . . ? O23 Dy5 N10 132.43(14) . . ? O23 Dy5 O29 157.05(13) . . ? O23 Dy5 N8 67.22(14) . . ? O26 Dy5 Dy6 40.55(8) . . ? O26 Dy5 Dy4 106.00(8) . . ? O26 Dy5 O28 70.39(12) . . ? O26 Dy5 N10 114.38(14) . . ? O26 Dy5 O29 90.03(12) . . ? O26 Dy5 O20 80.02(13) . . ? O26 Dy5 O22 146.89(12) . . ? O26 Dy5 N8 136.94(14) . . ? O26 Dy5 O23 71.57(13) . . ? O28 Dy6 Dy5 41.85(9) . . ? O28 Dy6 O23 69.19(13) . . ? O28 Dy6 O30 64.94(12) . . ? O28 Dy6 N9 139.19(13) . . ? O28 Dy6 O34 118.2(3) . . ? O28 Dy6 N12 99.6(2) . . ? O28 Dy6 O35 80.7(3) . . ? O28 Dy6 O35A 84.8(6) . . ? O28 Dy6 O34A 100.1(5) . . ? O23 Dy6 Dy5 42.76(9) . . ? O23 Dy6 O30 88.50(13) . . ? O23 Dy6 N9 102.18(14) . . ? O23 Dy6 O34 159.1(2) . . ? O23 Dy6 N12 168.8(2) . . ? O23 Dy6 O35 144.9(3) . . ? O23 Dy6 O35A 141.7(5) . . ? O23 Dy6 O34A 159.3(4) . . ? O30 Dy6 Dy5 98.33(9) . . ? O30 Dy6 N12 85.7(3) . . ? O25 Dy6 Dy5 132.59(16) . . ? O25 Dy6 O28 142.01(15) . . ? O25 Dy6 O23 90.29(18) . . ? O25 Dy6 O30 83.59(15) . . ? O25 Dy6 N9 74.76(16) . . ? O25 Dy6 O26 133.76(17) . . ? O25 Dy6 O34 72.2(3) . . ? O25 Dy6 N12 98.6(3) . . ? O25 Dy6 O35 124.8(3) . . ? O25 Dy6 O35A 125.9(6) . . ? O25 Dy6 O34A 88.2(5) . . ? N9 Dy6 Dy5 104.29(10) . . ? N9 Dy6 O30 155.76(14) . . ? N9 Dy6 N12 86.8(3) . . ? O26 Dy6 Dy5 40.95(9) . . ? O26 Dy6 O28 70.96(12) . . ? O26 Dy6 O23 71.52(13) . . ? O26 Dy6 O30 135.66(12) . . ? O26 Dy6 N9 68.57(13) . . ? O26 Dy6 O34 128.9(2) . . ? O26 Dy6 N12 106.3(3) . . ? O26 Dy6 O35 82.0(3) . . ? O26 Dy6 O35A 73.7(4) . . ? O26 Dy6 O34A 123.0(4) . . ? O34 Dy6 Dy5 154.9(2) . . ? O34 Dy6 O30 78.5(2) . . ? O34 Dy6 N9 84.5(3) . . ? O34 Dy6 N12 26.85(19) . . ? O34 Dy6 O35 53.8(3) . . ? N12 Dy6 Dy5 128.8(2) . . ? O35 Dy6 Dy5 102.3(3) . . ? O35 Dy6 O30 95.0(3) . . ? O35 Dy6 N9 88.7(3) . . ? O35 Dy6 N12 27.0(2) . . ? O35A Dy6 Dy5 99.3(6) . . ? O35A Dy6 O30 105.9(4) . . ? O35A Dy6 N9 79.1(5) . . ? O35A Dy6 O34A 49.3(5) . . ? O34A Dy6 Dy5 137.4(4) . . ? O34A Dy6 O30 70.8(4) . . ? O34A Dy6 N9 97.3(5) . . ? O29 Dy4 Dy5 43.30(8) . . ? O29 Dy4 N7 106.50(14) . . ? O29 Dy4 O24 89.47(13) . . ? O29 Dy4 N11 167.30(18) . . ? O29 Dy4 O32 145.91(17) . . ? O29 Dy4 O31 159.96(17) . . ? O20 Dy4 Dy5 41.12(9) . . ? O20 Dy4 O29 72.86(13) . . ? O20 Dy4 N7 68.57(13) . . ? O20 Dy4 O22 70.07(12) . . ? O20 Dy4 O24 134.78(12) . . ? O20 Dy4 N11 105.87(19) . . ? O20 Dy4 O32 82.34(19) . . ? O20 Dy4 O31 126.83(17) . . ? N7 Dy4 Dy5 105.55(11) . . ? N7 Dy4 O24 155.84(14) . . ? N7 Dy4 N11 84.23(18) . . ? O19 Dy4 Dy5 132.03(13) . . ? O19 Dy4 O29 89.61(15) . . ? O19 Dy4 O20 132.23(16) . . ? O19 Dy4 N7 74.99(15) . . ? O19 Dy4 O22 144.32(14) . . ? O19 Dy4 O24 87.39(15) . . ? O19 Dy4 N11 99.9(2) . . ? O19 Dy4 O32 124.48(19) . . ? O19 Dy4 O31 74.1(2) . . ? O22 Dy4 Dy5 41.54(9) . . ? O22 Dy4 O29 69.39(12) . . ? O22 Dy4 N7 137.53(14) . . ? O22 Dy4 O24 64.75(12) . . ? O22 Dy4 N11 98.15(19) . . ? O22 Dy4 O32 80.48(19) . . ? O22 Dy4 O31 117.87(17) . . ? O24 Dy4 Dy5 98.51(9) . . ? O24 Dy4 N11 82.66(18) . . ? N11 Dy4 Dy5 128.03(17) . . ? O32 Dy4 Dy5 102.99(15) . . ? O32 Dy4 N7 84.9(2) . . ? O32 Dy4 O24 91.9(2) . . ? O32 Dy4 N11 25.7(2) . . ? O32 Dy4 O31 51.6(2) . . ? O31 Dy4 Dy5 153.76(15) . . ? O31 Dy4 N7 80.96(17) . . ? O31 Dy4 O24 78.36(17) . . ? O31 Dy4 N11 26.02(19) . . ? Dy3 Dy2 Dy1 144.242(9) . . ? O7 Dy2 Dy3 41.56(8) . . ? O7 Dy2 Dy1 162.20(9) . . ? O7 Dy2 O5 69.46(12) . . ? O7 Dy2 N2 82.02(13) . . ? O7 Dy2 O4 141.38(12) . . ? O7 Dy2 O8 119.34(13) . . ? O7 Dy2 N3 69.47(13) . . ? O11 Dy2 Dy3 40.49(8) . . ? O11 Dy2 Dy1 107.16(8) . . ? O11 Dy2 O7 69.67(12) . . ? O11 Dy2 O5 72.25(12) . . ? O11 Dy2 N2 136.53(13) . . ? O11 Dy2 O4 148.19(12) . . ? O11 Dy2 O8 90.35(12) . . ? O11 Dy2 N3 112.61(14) . . ? O5 Dy2 Dy3 43.33(9) . . ? O5 Dy2 Dy1 127.19(9) . . ? O5 Dy2 N2 67.12(13) . . ? O5 Dy2 O8 156.91(12) . . ? O5 Dy2 N3 133.08(14) . . ? N2 Dy2 Dy3 96.96(10) . . ? N2 Dy2 Dy1 109.25(10) . . ? O4 Dy2 Dy3 162.08(9) . . ? O4 Dy2 Dy1 41.47(8) . . ? O4 Dy2 O5 118.81(13) . . ? O4 Dy2 N2 69.61(13) . . ? O4 Dy2 O8 69.12(13) . . ? O4 Dy2 N3 82.41(13) . . ? O8 Dy2 Dy3 127.56(9) . . ? O8 Dy2 Dy1 42.92(10) . . ? O8 Dy2 N2 132.82(13) . . ? O8 Dy2 N3 67.23(14) . . ? N3 Dy2 Dy3 109.10(10) . . ? N3 Dy2 Dy1 97.04(11) . . ? N3 Dy2 N2 85.65(14) . . ? O2 Dy2 Dy3 107.19(8) . . ? O2 Dy2 Dy1 40.25(8) . . ? O2 Dy2 O7 148.26(12) . . ? O2 Dy2 O11 81.06(13) . . ? O2 Dy2 O5 90.51(12) . . ? O2 Dy2 N2 113.46(14) . . ? O2 Dy2 O4 69.67(12) . . ? O2 Dy2 O8 71.43(13) . . ? O2 Dy2 N3 136.17(14) . . ? O7 Dy3 Dy2 41.43(8) . . ? O7 Dy3 N4 137.32(13) . . ? O7 Dy3 O5 69.12(12) . . ? O7 Dy3 O9 64.92(12) . . ? O7 Dy3 O16 77.76(17) . . ? O7 Dy3 N6 95.33(18) . . ? O7 Dy3 O17 115.11(18) . . ? O11 Dy3 Dy2 41.22(8) . . ? O11 Dy3 O7 70.15(12) . . ? O11 Dy3 N4 68.42(13) . . ? O11 Dy3 O5 72.58(12) . . ? O11 Dy3 O9 135.00(12) . . ? O11 Dy3 O16 81.31(18) . . ? O11 Dy3 N6 105.55(18) . . ? O11 Dy3 O17 127.06(16) . . ? N4 Dy3 Dy2 105.72(10) . . ? N4 Dy3 O9 155.88(13) . . ? N4 Dy3 N6 86.23(17) . . ? O10 Dy3 Dy2 132.48(13) . . ? O10 Dy3 O7 144.68(14) . . ? O10 Dy3 O11 132.18(15) . . ? O10 Dy3 N4 75.09(14) . . ? O10 Dy3 O5 90.35(15) . . ? O10 Dy3 O9 87.12(14) . . ? O10 Dy3 O16 126.57(19) . . ? O10 Dy3 N6 101.7(2) . . ? O10 Dy3 O17 75.7(2) . . ? O5 Dy3 Dy2 43.01(8) . . ? O5 Dy3 N4 106.97(13) . . ? O5 Dy3 O9 88.98(13) . . ? O5 Dy3 O16 143.06(16) . . ? O5 Dy3 N6 164.19(17) . . ? O5 Dy3 O17 160.35(16) . . ? O9 Dy3 Dy2 98.29(9) . . ? O9 Dy3 N6 81.50(16) . . ? O16 Dy3 Dy2 100.58(14) . . ? O16 Dy3 N4 86.35(19) . . ? O16 Dy3 O9 91.55(19) . . ? O16 Dy3 N6 26.21(19) . . ? N6 Dy3 Dy2 125.85(17) . . ? O17 Dy3 Dy2 151.57(16) . . ? O17 Dy3 N4 83.08(17) . . ? O17 Dy3 O9 76.74(16) . . ? O17 Dy3 O16 52.27(19) . . ? O17 Dy3 N6 26.21(18) . . ? O4 Dy1 Dy2 41.70(8) . . ? O4 Dy1 O8 69.38(13) . . ? O4 Dy1 N1 138.88(13) . . ? O4 Dy1 O6 64.75(12) . . ? O4 Dy1 N5 102.0(2) . . ? O4 Dy1 O15 82.0(3) . . ? O4 Dy1 O13 119.9(2) . . ? O4 Dy1 O15A 98.4(5) . . ? O4 Dy1 O13A 79.8(4) . . ? O8 Dy1 Dy2 43.04(8) . . ? O8 Dy1 N1 100.56(14) . . ? O8 Dy1 O6 88.64(13) . . ? O8 Dy1 N5 171.4(2) . . ? O8 Dy1 O15 146.2(2) . . ? O8 Dy1 O13 158.5(2) . . ? O8 Dy1 O15A 150.8(4) . . ? O8 Dy1 O13A 145.8(4) . . ? N1 Dy1 Dy2 103.45(10) . . ? N1 Dy1 O6 156.36(13) . . ? N1 Dy1 N5 86.0(3) . . ? O2 Dy1 Dy2 41.03(9) . . ? O2 Dy1 O4 70.48(12) . . ? O2 Dy1 O8 72.16(13) . . ? O2 Dy1 N1 68.53(13) . . ? O2 Dy1 O6 135.08(12) . . ? O2 Dy1 N5 105.6(2) . . ? O2 Dy1 O15 81.8(3) . . ? O2 Dy1 O13 128.5(2) . . ? O2 Dy1 O15A 78.8(4) . . ? O2 Dy1 O13A 111.7(4) . . ? O6 Dy1 Dy2 98.14(9) . . ? O6 Dy1 N5 87.4(3) . . ? O1 Dy1 Dy2 133.82(18) . . ? O1 Dy1 O4 142.31(15) . . ? O1 Dy1 O8 91.18(19) . . ? O1 Dy1 N1 74.65(16) . . ? O1 Dy1 O2 135.33(18) . . ? O1 Dy1 O6 83.51(15) . . ? O1 Dy1 N5 96.0(3) . . ? O1 Dy1 O15 122.6(3) . . ? O1 Dy1 O13 69.8(3) . . ? O1 Dy1 O15A 112.1(5) . . ? O1 Dy1 O13A 105.1(5) . . ? N5 Dy1 Dy2 130.16(19) . . ? O15 Dy1 Dy2 103.3(2) . . ? O15 Dy1 N1 89.1(3) . . ? O15 Dy1 O6 95.2(3) . . ? O15 Dy1 N5 27.05(18) . . ? O13 Dy1 Dy2 156.2(2) . . ? O13 Dy1 N1 84.4(2) . . ? O13 Dy1 O6 79.5(2) . . ? O13 Dy1 N5 26.72(18) . . ? O13 Dy1 O15 53.8(3) . . ? O15A Dy1 Dy2 110.4(5) . . ? O15A Dy1 N1 70.8(4) . . ? O15A Dy1 O6 110.5(4) . . ? O15A Dy1 O13A 46.3(5) . . ? O13A Dy1 Dy2 117.1(4) . . ? O13A Dy1 N1 112.6(4) . . ? O13A Dy1 O6 64.3(4) . . ? Dy6 O28 Dy5 96.59(12) . . ? C106 O28 Dy5 125.9(3) . . ? C106 O28 Dy6 124.4(3) . . ? C112 N10 Dy5 125.7(4) . . ? C112 N10 C113 120.2(5) . . ? C113 N10 Dy5 114.0(3) . . ? Dy5 O29 Dy4 93.29(13) . . ? C118 O29 Dy5 119.3(3) . . ? C118 O29 Dy4 113.3(3) . . ? Dy4 O20 Dy5 98.65(13) . . ? C73 O20 Dy5 138.3(3) . . ? C73 O20 Dy4 120.9(3) . . ? C68 N7 Dy4 113.1(3) . . ? C67 N7 Dy4 126.1(4) . . ? C67 N7 C68 120.7(5) . . ? H8SA C8S H8SB 109.5 . . ? H8SA C8S H8SC 109.5 . . ? H8SB C8S H8SC 109.5 . . ? C7S C8S H8SA 109.5 . . ? C7S C8S H8SB 109.5 . . ? C7S C8S H8SC 109.5 . . ? C61 O19 Dy4 133.5(4) . . ? Dy4 O22 Dy5 97.00(12) . . ? C76 O22 Dy5 127.6(3) . . ? C76 O22 Dy4 124.6(3) . . ? C82 N8 Dy5 126.8(4) . . ? C82 N8 C83 118.6(5) . . ? C83 N8 Dy5 114.5(4) . . ? Dy5 O23 Dy6 94.02(13) . . ? C88 O23 Dy5 120.7(3) . . ? C88 O23 Dy6 116.4(3) . . ? C77 O24 Dy4 118.7(3) . . ? C77 O24 C89 119(2) . . ? C77 O24 C89A 116(4) . . ? C89 O24 Dy4 122(2) . . ? C89A O24 Dy4 125(4) . . ? C107 O30 Dy6 118.4(3) . . ? C107 O30 C119 118.3(4) . . ? C119 O30 Dy6 123.3(3) . . ? C91 O25 Dy6 140.8(4) . . ? C92 O27 C104 118.8(5) . . ? C97 N9 Dy6 127.8(4) . . ? C97 N9 C98 120.0(5) . . ? C98 N9 Dy6 112.2(3) . . ? Dy6 O26 Dy5 98.50(12) . . ? C103 O26 Dy5 140.1(3) . . ? C103 O26 Dy6 119.4(3) . . ? Dy2 O7 Dy3 97.01(12) . . ? C31 O7 Dy2 126.9(3) . . ? C31 O7 Dy3 124.1(3) . . ? C1S N15 H15 101.4 . . ? C5S N15 H15 101.4 . . ? C5S N15 C1S 120.7(12) . . ? C3S N15 H15 101.4 . . ? C3S N15 C1S 115.4(12) . . ? C3S N15 C5S 112.5(11) . . ? C5T N15 H15D 113.7 . . ? C5T N15 C3T 101.1(19) . . ? C1T N15 H15D 113.7 . . ? C1T N15 C5T 110.7(18) . . ? C1T N15 C3T 103(2) . . ? C3T N15 H15D 113.7 . . ? Dy3 O11 Dy2 98.29(12) . . ? C58 O11 Dy2 141.2(3) . . ? C58 O11 Dy3 119.7(3) . . ? C53 N4 Dy3 112.3(3) . . ? C52 N4 Dy3 126.9(3) . . ? C52 N4 C53 120.7(4) . . ? C46 O10 Dy3 138.1(4) . . ? C47 O12 C59 118.5(5) . . ? Dy2 O5 Dy3 93.66(12) . . ? C28 O5 Dy2 120.1(3) . . ? C28 O5 Dy3 113.9(3) . . ? C23 N2 Dy2 114.0(3) . . ? C22 N2 Dy2 125.6(4) . . ? C22 N2 C23 120.3(5) . . ? Dy1 O4 Dy2 96.83(12) . . ? C16 O4 Dy2 126.3(3) . . ? C16 O4 Dy1 124.6(3) . . ? Dy1 O8 Dy2 94.03(13) . . ? C43 O8 Dy2 119.8(3) . . ? C43 O8 Dy1 115.7(3) . . ? C38 N3 Dy2 114.4(3) . . ? C37 N3 Dy2 125.8(4) . . ? C37 N3 C38 119.7(5) . . ? C32 O9 Dy3 118.6(3) . . ? C32 O9 C44 118(2) . . ? C32 O9 C44A 120(2) . . ? C44 O9 Dy3 123(2) . . ? C44A O9 Dy3 121(2) . . ? C7 N1 Dy1 126.6(4) . . ? C7 N1 C8 120.3(5) . . ? C8 N1 Dy1 113.1(3) . . ? Dy1 O2 Dy2 98.72(13) . . ? C13 O2 Dy2 135.5(3) . . ? C13 O2 Dy1 120.8(3) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C11 C12 C13 119.9(5) . . ? C17 O6 Dy1 118.1(3) . . ? C17 O6 C29 118.4(4) . . ? C29 O6 Dy1 123.4(3) . . ? C21S N18 H18A 105.0 . . ? C21S N18 C23S 117.7(9) . . ? C21S N18 C19S 112.2(9) . . ? C23S N18 H18A 105.0 . . ? C23S N18 C19S 110.8(9) . . ? C19S N18 H18A 105.0 . . ? C23T N18 H18B 110.7 . . ? C19T N18 H18B 110.7 . . ? C19T N18 C23T 100.5(15) . . ? C21T N18 H18B 110.7 . . ? C21T N18 C23T 102.1(15) . . ? C21T N18 C19T 121.0(18) . . ? O28 C106 C107 119.2(5) . . ? O28 C106 C111 122.2(5) . . ? C111 C106 C107 118.5(5) . . ? O29 C118 C113 120.7(5) . . ? O29 C118 C117 120.1(5) . . ? C117 C118 C113 119.2(5) . . ? C62 O21 C74 118.4(5) . . ? O11 C58 C53 118.7(4) . . ? O11 C58 C57 122.0(4) . . ? C57 C58 C53 119.3(5) . . ? C58 C53 N4 115.9(4) . . ? C54 C53 N4 124.6(5) . . ? C54 C53 C58 119.5(5) . . ? C28 C23 N2 115.8(5) . . ? C24 C23 N2 124.9(5) . . ? C24 C23 C28 119.2(5) . . ? O4 C16 C21 122.5(5) . . ? O4 C16 C17 119.2(5) . . ? C21 C16 C17 118.3(5) . . ? C2 O3 C14 119.5(5) . . ? H12D C12S H12E 109.5 . . ? H12D C12S H12F 109.5 . . ? H12E C12S H12F 109.5 . . ? C11S C12S H12D 109.5 . . ? C11S C12S H12E 109.5 . . ? C11S C12S H12F 109.5 . . ? N18 C21S H21A 110.8 . . ? N18 C21S H21B 110.8 . . ? N18 C21S C22S 104.7(11) . . ? H21A C21S H21B 108.9 . . ? C22S C21S H21A 110.8 . . ? C22S C21S H21B 110.8 . . ? O40 N14 O42 117.3(10) . . ? O41 N14 O40 123.2(10) . . ? O41 N14 O42 119.4(10) . . ? H17A C17S H17B 108.8 . . ? N17 C17S H17A 110.7 . . ? N17 C17S H17B 110.7 . . ? N17 C17S C18S 105.2(11) . . ? C18S C17S H17A 110.7 . . ? C18S C17S H17B 110.7 . . ? C17S N17 H17 105.9 . . ? C17S N17 C13S 117.5(11) . . ? C17S N17 C15S 109.6(9) . . ? C13S N17 H17 105.9 . . ? C13S N17 C15S 111.3(10) . . ? C15S N17 H17 105.9 . . ? C13T N17 H17C 111.1 . . ? C13T N17 C15T 116(2) . . ? C13T N17 C17T 112.1(17) . . ? C15T N17 H17C 111.1 . . ? C15T N17 C17T 94.2(17) . . ? C17T N17 H17C 111.1 . . ? N17 C13S H13A 110.9 . . ? N17 C13S H13B 110.9 . . ? N17 C13S C14S 104.1(12) . . ? H13A C13S H13B 109.0 . . ? C14S C13S H13A 110.9 . . ? C14S C13S H13B 110.9 . . ? N12 O34 Dy6 94.2(6) . . ? O34 N12 Dy6 59.0(5) . . ? O34 N12 O35 118.9(9) . . ? O35 N12 Dy6 60.0(5) . . ? O36 N12 Dy6 176.6(9) . . ? O36 N12 O34 124.4(10) . . ? O36 N12 O35 116.6(10) . . ? N12 O35 Dy6 93.0(6) . . ? O30 C107 C106 112.9(4) . . ? C108 C107 O30 125.5(5) . . ? C108 C107 C106 121.5(5) . . ? C107 C108 H108 120.2 . . ? C107 C108 C109 119.6(6) . . ? C109 C108 H108 120.2 . . ? C108 C109 H109 120.0 . . ? C110 C109 C108 119.9(6) . . ? C110 C109 H109 120.0 . . ? C109 C110 H110 119.1 . . ? C109 C110 C111 121.7(6) . . ? C111 C110 H110 119.1 . . ? C106 C111 C110 118.6(5) . . ? C106 C111 C112 121.9(5) . . ? C110 C111 C112 119.3(5) . . ? N10 C112 C111 126.7(5) . . ? N10 C112 H112 116.6 . . ? C111 C112 H112 116.6 . . ? C118 C113 N10 116.6(5) . . ? C118 C113 C114 118.8(6) . . ? C114 C113 N10 124.5(6) . . ? C113 C114 H114 119.5 . . ? C115 C114 C113 121.0(7) . . ? C115 C114 H114 119.5 . . ? C114 C115 H115 120.2 . . ? C116 C115 C114 119.5(6) . . ? C116 C115 H115 120.2 . . ? C115 C116 H116 119.8 . . ? C115 C116 C117 120.4(7) . . ? C117 C116 H116 119.8 . . ? C118 C117 H117 119.6 . . ? C116 C117 C118 120.9(7) . . ? C116 C117 H117 119.6 . . ? O32 N11 Dy4 57.9(4) . . ? O32 N11 O31 115.8(6) . . ? O31 N11 Dy4 58.4(4) . . ? O33 N11 Dy4 178.1(8) . . ? O33 N11 O32 120.4(9) . . ? O33 N11 O31 123.4(8) . . ? N11 O32 Dy4 96.4(5) . . ? N11 O31 Dy4 95.6(4) . . ? O20 C73 C72 121.4(5) . . ? O20 C73 C68 119.2(5) . . ? C72 C73 C68 119.4(5) . . ? C73 C72 H72 119.9 . . ? C71 C72 C73 120.2(5) . . ? C71 C72 H72 119.9 . . ? C72 C71 H71 119.7 . . ? C72 C71 C70 120.6(6) . . ? C70 C71 H71 119.7 . . ? C71 C70 H70 120.2 . . ? C69 C70 C71 119.5(5) . . ? C69 C70 H70 120.2 . . ? C70 C69 H69 119.5 . . ? C70 C69 C68 121.0(6) . . ? C68 C69 H69 119.5 . . ? C73 C68 N7 115.5(5) . . ? C69 C68 N7 125.2(5) . . ? C69 C68 C73 119.3(5) . . ? N7 C67 H67 116.4 . . ? N7 C67 C66 127.3(6) . . ? C66 C67 H67 116.4 . . ? C61 C66 C67 123.6(5) . . ? C65 C66 C67 118.3(6) . . ? C65 C66 C61 118.0(6) . . ? O19 C61 C66 122.9(5) . . ? O19 C61 C62 119.0(6) . . ? C66 C61 C62 118.0(5) . . ? O21 C62 C61 113.7(5) . . ? O21 C62 C63 125.3(6) . . ? C63 C62 C61 121.0(6) . . ? O21 C74 H74A 110.2 . . ? O21 C74 H74B 110.2 . . ? O21 C74 C75 107.5(6) . . ? H74A C74 H74B 108.5 . . ? C75 C74 H74A 110.2 . . ? C75 C74 H74B 110.2 . . ? C74 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C62 C63 H63 119.9 . . ? C62 C63 C64 120.2(6) . . ? C64 C63 H63 119.9 . . ? C63 C64 H64 119.7 . . ? C65 C64 C63 120.5(6) . . ? C65 C64 H64 119.7 . . ? C66 C65 H65 118.9 . . ? C64 C65 C66 122.1(7) . . ? C64 C65 H65 118.9 . . ? O22 C76 C81 122.8(5) . . ? O22 C76 C77 118.9(5) . . ? C81 C76 C77 118.3(5) . . ? C76 C81 C82 121.2(5) . . ? C80 C81 C76 118.8(6) . . ? C80 C81 C82 119.8(6) . . ? N8 C82 C81 126.5(5) . . ? N8 C82 H82 116.8 . . ? C81 C82 H82 116.8 . . ? C84 C83 N8 125.2(6) . . ? C84 C83 C88 119.7(6) . . ? C88 C83 N8 115.0(5) . . ? C83 C84 H84 119.4 . . ? C85 C84 C83 121.2(7) . . ? C85 C84 H84 119.4 . . ? C84 C85 H85 119.9 . . ? C84 C85 C86 120.2(7) . . ? C86 C85 H85 119.9 . . ? C85 C86 H86 119.6 . . ? C85 C86 C87 120.8(7) . . ? C87 C86 H86 119.6 . . ? C86 C87 H87 119.9 . . ? C86 C87 C88 120.3(7) . . ? C88 C87 H87 119.9 . . ? O23 C88 C83 121.2(5) . . ? O23 C88 C87 121.0(6) . . ? C87 C88 C83 117.8(5) . . ? C81 C80 H80 119.2 . . ? C79 C80 C81 121.5(6) . . ? C79 C80 H80 119.2 . . ? C80 C79 H79 120.0 . . ? C80 C79 C78 120.1(6) . . ? C78 C79 H79 120.0 . . ? C79 C78 H78 120.1 . . ? C77 C78 C79 119.7(6) . . ? C77 C78 H78 120.1 . . ? O24 C77 C76 112.7(4) . . ? C78 C77 O24 125.9(6) . . ? C78 C77 C76 121.4(6) . . ? O24 C89 H89A 109.9 . . ? O24 C89 H89B 109.9 . . ? O24 C89 C90 108.8(17) . . ? H89A C89 H89B 108.3 . . ? C90 C89 H89A 109.9 . . ? C90 C89 H89B 109.9 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90B 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? O30 C119 H11A 109.1 . . ? O30 C119 H11B 109.1 . . ? O30 C119 C120 112.5(6) . . ? H11A C119 H11B 107.8 . . ? C120 C119 H11A 109.1 . . ? C120 C119 H11B 109.1 . . ? C119 C120 H12A 109.5 . . ? C119 C120 H12B 109.5 . . ? C119 C120 H12C 109.5 . . ? H12A C120 H12B 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? O25 C91 C92 118.5(5) . . ? O25 C91 C96 122.7(5) . . ? C96 C91 C92 118.8(5) . . ? O27 C92 C91 114.3(5) . . ? O27 C92 C93 125.2(6) . . ? C93 C92 C91 120.6(6) . . ? O27 C104 H10A 109.9 . . ? O27 C104 H10B 109.9 . . ? O27 C104 C105 108.8(6) . . ? H10A C104 H10B 108.3 . . ? C105 C104 H10A 109.9 . . ? C105 C104 H10B 109.9 . . ? C104 C105 H10C 109.5 . . ? C104 C105 H10D 109.5 . . ? C104 C105 H10E 109.5 . . ? H10C C105 H10D 109.5 . . ? H10C C105 H10E 109.5 . . ? H10D C105 H10E 109.5 . . ? C92 C93 H93 120.0 . . ? C92 C93 C94 120.0(6) . . ? C94 C93 H93 120.0 . . ? C93 C94 H94 119.4 . . ? C95 C94 C93 121.2(6) . . ? C95 C94 H94 119.4 . . ? C94 C95 H95 120.2 . . ? C94 C95 C96 119.6(6) . . ? C96 C95 H95 120.2 . . ? C91 C96 C95 119.8(5) . . ? C91 C96 C97 123.7(5) . . ? C95 C96 C97 116.5(5) . . ? N9 C97 C96 127.4(5) . . ? N9 C97 H97 116.3 . . ? C96 C97 H97 116.3 . . ? C99 C98 N9 124.7(5) . . ? C99 C98 C103 119.5(5) . . ? C103 C98 N9 115.8(4) . . ? C98 C99 H99 119.8 . . ? C100 C99 C98 120.5(5) . . ? C100 C99 H99 119.8 . . ? C99 C100 H100 120.3 . . ? C99 C100 C101 119.5(5) . . ? C101 C100 H100 120.3 . . ? C100 C101 H101 119.3 . . ? C100 C101 C102 121.4(5) . . ? C102 C101 H101 119.3 . . ? C101 C102 H102 120.3 . . ? C101 C102 C103 119.3(5) . . ? C103 C102 H102 120.3 . . ? O26 C103 C98 119.2(4) . . ? O26 C103 C102 121.1(5) . . ? C102 C103 C98 119.7(5) . . ? C58 C57 H57 119.8 . . ? C56 C57 C58 120.3(5) . . ? C56 C57 H57 119.8 . . ? C57 C56 H56 119.8 . . ? C57 C56 C55 120.3(5) . . ? C55 C56 H56 119.8 . . ? C56 C55 H55 119.9 . . ? C54 C55 C56 120.3(5) . . ? C54 C55 H55 119.9 . . ? C53 C54 H54 119.9 . . ? C55 C54 C53 120.2(5) . . ? C55 C54 H54 119.9 . . ? N4 C52 H52 116.1 . . ? N4 C52 C51 127.8(5) . . ? C51 C52 H52 116.1 . . ? C46 C51 C52 123.3(5) . . ? C46 C51 C50 119.6(5) . . ? C50 C51 C52 117.2(5) . . ? O10 C46 C51 122.8(5) . . ? O10 C46 C47 119.4(5) . . ? C51 C46 C47 117.8(5) . . ? O12 C47 C46 113.9(5) . . ? C48 C47 O12 124.9(6) . . ? C48 C47 C46 121.3(6) . . ? C47 C48 H48 119.9 . . ? C47 C48 C49 120.3(6) . . ? C49 C48 H48 119.9 . . ? C48 C49 H49 119.8 . . ? C50 C49 C48 120.3(6) . . ? C50 C49 H49 119.8 . . ? C51 C50 H50 119.6 . . ? C49 C50 C51 120.8(6) . . ? C49 C50 H50 119.6 . . ? O12 C59 H59A 110.3 . . ? O12 C59 H59B 110.3 . . ? O12 C59 C60 106.9(6) . . ? H59A C59 H59B 108.6 . . ? C60 C59 H59A 110.3 . . ? C60 C59 H59B 110.3 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N6 O16 Dy3 94.4(4) . . ? O16 N6 Dy3 59.4(4) . . ? O16 N6 O17 117.7(6) . . ? O18 N6 Dy3 176.8(6) . . ? O18 N6 O16 120.4(8) . . ? O18 N6 O17 121.7(8) . . ? O17 N6 Dy3 58.9(3) . . ? N6 O17 Dy3 94.9(4) . . ? O5 C28 C23 121.0(5) . . ? O5 C28 C27 120.5(5) . . ? C27 C28 C23 118.5(5) . . ? C28 C27 H27 119.7 . . ? C26 C27 C28 120.6(6) . . ? C26 C27 H27 119.7 . . ? C27 C26 H26 119.7 . . ? C25 C26 C27 120.6(6) . . ? C25 C26 H26 119.7 . . ? C26 C25 H25 120.2 . . ? C24 C25 C26 119.6(6) . . ? C24 C25 H25 120.2 . . ? C23 C24 H24 119.3 . . ? C25 C24 C23 121.4(7) . . ? C25 C24 H24 119.3 . . ? N2 C22 H22 116.7 . . ? N2 C22 C21 126.6(5) . . ? C21 C22 H22 116.7 . . ? C16 C21 C22 121.9(5) . . ? C16 C21 C20 119.4(5) . . ? C20 C21 C22 118.5(5) . . ? O8 C43 C38 121.8(5) . . ? O8 C43 C42 120.4(6) . . ? C38 C43 C42 117.7(6) . . ? C43 C38 N3 115.3(5) . . ? C39 C38 N3 124.3(6) . . ? C39 C38 C43 120.3(6) . . ? N3 C37 H37 116.8 . . ? N3 C37 C36 126.4(5) . . ? C36 C37 H37 116.8 . . ? C35 C36 C37 119.3(5) . . ? C35 C36 C31 118.8(6) . . ? C31 C36 C37 121.7(5) . . ? C36 C35 H35 119.5 . . ? C34 C35 C36 121.1(6) . . ? C34 C35 H35 119.5 . . ? C35 C34 H34 119.8 . . ? C35 C34 C33 120.3(6) . . ? C33 C34 H34 119.8 . . ? C34 C33 H33 120.1 . . ? C32 C33 C34 119.8(6) . . ? C32 C33 H33 120.1 . . ? O9 C32 C31 113.0(4) . . ? C33 C32 O9 125.7(5) . . ? C33 C32 C31 121.3(5) . . ? O9 C44 H44A 109.2 . . ? O9 C44 H44B 109.2 . . ? O9 C44 C45 112(2) . . ? H44A C44 H44B 107.9 . . ? C45 C44 H44A 109.2 . . ? C45 C44 H44B 109.2 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O7 C31 C36 122.2(5) . . ? O7 C31 C32 119.2(5) . . ? C32 C31 C36 118.6(5) . . ? C38 C39 H39 119.7 . . ? C40 C39 C38 120.6(7) . . ? C40 C39 H39 119.7 . . ? C39 C40 H40 119.9 . . ? C39 C40 C41 120.2(7) . . ? C41 C40 H40 119.9 . . ? C40 C41 H41 119.8 . . ? C40 C41 C42 120.5(7) . . ? C42 C41 H41 119.8 . . ? C43 C42 H42 119.7 . . ? C41 C42 C43 120.7(7) . . ? C41 C42 H42 119.7 . . ? C1 O1 Dy1 138.7(4) . . ? O1 C1 C2 118.7(6) . . ? O1 C1 C6 123.0(5) . . ? C6 C1 C2 118.2(5) . . ? O3 C2 C1 114.1(5) . . ? O3 C2 C3 125.2(6) . . ? C3 C2 C1 120.6(6) . . ? C2 C3 H3 119.6 . . ? C2 C3 C4 120.8(6) . . ? C4 C3 H3 119.6 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.1(6) . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 119.7 . . ? C4 C5 C6 120.7(7) . . ? C6 C5 H5 119.7 . . ? C1 C6 C5 119.6(6) . . ? C1 C6 C7 124.1(5) . . ? C5 C6 C7 116.3(6) . . ? N1 C7 C6 127.1(6) . . ? N1 C7 H7 116.4 . . ? C6 C7 H7 116.4 . . ? C13 C8 N1 115.8(4) . . ? C9 C8 N1 125.1(5) . . ? C9 C8 C13 119.1(5) . . ? O2 C13 C12 120.6(5) . . ? O2 C13 C8 119.6(4) . . ? C12 C13 C8 119.7(5) . . ? C12 C11 H11 120.1 . . ? C10 C11 C12 119.9(5) . . ? C10 C11 H11 120.1 . . ? C11 C10 H10 119.8 . . ? C9 C10 C11 120.4(5) . . ? C9 C10 H10 119.8 . . ? C8 C9 H9 119.5 . . ? C10 C9 C8 120.9(6) . . ? C10 C9 H9 119.5 . . ? O3 C14 H14A 109.8 . . ? O3 C14 H14B 109.8 . . ? O3 C14 C15 109.2(6) . . ? H14A C14 H14B 108.3 . . ? C15 C14 H14A 109.8 . . ? C15 C14 H14B 109.8 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? O15 N5 Dy1 59.6(5) . . ? O14 N5 Dy1 177.8(10) . . ? O14 N5 O15 119.0(10) . . ? O14 N5 O13 122.0(10) . . ? O13 N5 Dy1 59.3(4) . . ? O13 N5 O15 118.9(8) . . ? N5 O15 Dy1 93.4(6) . . ? N5 O13 Dy1 94.0(5) . . ? O6 C17 C16 113.1(4) . . ? C18 C17 O6 125.4(5) . . ? C18 C17 C16 121.5(5) . . ? C17 C18 H18 120.2 . . ? C17 C18 C19 119.6(6) . . ? C19 C18 H18 120.2 . . ? C18 C19 H19 119.9 . . ? C20 C19 C18 120.2(6) . . ? C20 C19 H19 119.9 . . ? C21 C20 H20 119.5 . . ? C19 C20 C21 120.9(6) . . ? C19 C20 H20 119.5 . . ? O6 C29 H29A 109.3 . . ? O6 C29 H29B 109.3 . . ? O6 C29 C30 111.6(7) . . ? H29A C29 H29B 108.0 . . ? C30 C29 H29A 109.3 . . ? C30 C29 H29B 109.3 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C9S N16 H16 103.7 . . ? C11S N16 H16 103.7 . . ? C11S N16 C9S 117.6(11) . . ? C11S N16 C7S 113.4(10) . . ? C7S N16 H16 103.7 . . ? C7S N16 C9S 112.7(9) . . ? C7T N16 H16A 112.8 . . ? C9T N16 H16A 112.8 . . ? C9T N16 C7T 122(2) . . ? C9T N16 C11T 106.5(16) . . ? C11T N16 H16A 112.8 . . ? C11T N16 C7T 87.2(16) . . ? N16 C9S H9SA 111.2 . . ? N16 C9S H9SB 111.2 . . ? N16 C9S C10S 102.7(12) . . ? H9SA C9S H9SB 109.1 . . ? C10S C9S H9SA 111.2 . . ? C10S C9S H9SB 111.2 . . ? N18 C23S H23A 110.1 . . ? N18 C23S H23B 110.1 . . ? N18 C23S C24S 107.8(11) . . ? H23A C23S H23B 108.5 . . ? C24S C23S H23A 110.1 . . ? C24S C23S H23B 110.1 . . ? C23S C24S H24A 109.5 . . ? C23S C24S H24B 109.5 . . ? C23S C24S H24C 109.5 . . ? H24A C24S H24B 109.5 . . ? H24A C24S H24C 109.5 . . ? H24B C24S H24C 109.5 . . ? O38 N13 O37 118.3(12) . . ? O39 N13 O38 124.7(13) . . ? O39 N13 O37 116.9(13) . . ? H20A C20S H20B 109.5 . . ? H20A C20S H20C 109.5 . . ? H20B C20S H20C 109.5 . . ? C19S C20S H20A 109.5 . . ? C19S C20S H20B 109.5 . . ? C19S C20S H20C 109.5 . . ? H16B C16S H16C 109.5 . . ? H16B C16S H16D 109.5 . . ? H16C C16S H16D 109.5 . . ? C15S C16S H16B 109.5 . . ? C15S C16S H16C 109.5 . . ? C15S C16S H16D 109.5 . . ? N18 C19S C20S 111.1(10) . . ? N18 C19S H19A 109.4 . . ? N18 C19S H19B 109.4 . . ? C20S C19S H19A 109.4 . . ? C20S C19S H19B 109.4 . . ? H19A C19S H19B 108.0 . . ? H4SA C4S H4SB 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? N17 C15S C16S 109.5(11) . . ? N17 C15S H15E 109.8 . . ? N17 C15S H15F 109.8 . . ? C16S C15S H15E 109.8 . . ? C16S C15S H15F 109.8 . . ? H15E C15S H15F 108.2 . . ? N15 C1S H1SA 110.2 . . ? N15 C1S H1SB 110.2 . . ? N15 C1S C2S 107.4(13) . . ? H1SA C1S H1SB 108.5 . . ? C2S C1S H1SA 110.2 . . ? C2S C1S H1SB 110.2 . . ? N15 C5S H5SA 111.1 . . ? N15 C5S H5SB 111.1 . . ? N15 C5S C6S 103.3(12) . . ? H5SA C5S H5SB 109.1 . . ? C6S C5S H5SA 111.1 . . ? C6S C5S H5SB 111.1 . . ? C5S C6S H6SA 109.5 . . ? C5S C6S H6SB 109.5 . . ? C5S C6S H6SC 109.5 . . ? H6SA C6S H6SB 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? C9S C10S H10F 109.5 . . ? C9S C10S H10G 109.5 . . ? C9S C10S H10H 109.5 . . ? H10F C10S H10G 109.5 . . ? H10F C10S H10H 109.5 . . ? H10G C10S H10H 109.5 . . ? C13S C14S H14C 109.5 . . ? C13S C14S H14D 109.5 . . ? C13S C14S H14E 109.5 . . ? H14C C14S H14D 109.5 . . ? H14C C14S H14E 109.5 . . ? H14D C14S H14E 109.5 . . ? N15 C3S C4S 112.8(13) . . ? N15 C3S H3SA 109.0 . . ? N15 C3S H3SB 109.0 . . ? C4S C3S H3SA 109.0 . . ? C4S C3S H3SB 109.0 . . ? H3SA C3S H3SB 107.8 . . ? C12S C11S H11C 110.7 . . ? C12S C11S H11D 110.7 . . ? N16 C11S C12S 105.1(12) . . ? N16 C11S H11C 110.7 . . ? N16 C11S H11D 110.7 . . ? H11C C11S H11D 108.8 . . ? C21S C22S H22A 109.5 . . ? C21S C22S H22B 109.5 . . ? C21S C22S H22C 109.5 . . ? H22A C22S H22B 109.5 . . ? H22A C22S H22C 109.5 . . ? H22B C22S H22C 109.5 . . ? C17S C18S H18C 109.5 . . ? C17S C18S H18D 109.5 . . ? C17S C18S H18E 109.5 . . ? H18C C18S H18D 109.5 . . ? H18C C18S H18E 109.5 . . ? H18D C18S H18E 109.5 . . ? C8S C7S H7SA 108.9 . . ? C8S C7S H7SB 108.9 . . ? N16 C7S C8S 113.2(12) . . ? N16 C7S H7SA 108.9 . . ? N16 C7S H7SB 108.9 . . ? H7SA C7S H7SB 107.7 . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? N5A O15A Dy1 106.6(9) . . ? O14A N5A O15A 127.0(18) . . ? O14A N5A O13A 127.8(18) . . ? O13A N5A O15A 99.2(13) . . ? N5A O13A Dy1 106.5(9) . . ? N12A O35A Dy6 101.6(10) . . ? O35A N12A O34A 106.6(15) . . ? O36A N12A O35A 124.4(17) . . ? O36A N12A O34A 128.9(18) . . ? N12A O34A Dy6 101.5(10) . . ? N15 C5T H5TA 109.9 . . ? N15 C5T H5TB 109.9 . . ? N15 C5T C6T 109(2) . . ? H5TA C5T H5TB 108.3 . . ? C6T C5T H5TA 109.9 . . ? C6T C5T H5TB 109.9 . . ? C5T C6T H6TA 109.5 . . ? C5T C6T H6TB 109.5 . . ? C5T C6T H6TC 109.5 . . ? H6TA C6T H6TB 109.5 . . ? H6TA C6T H6TC 109.5 . . ? H6TB C6T H6TC 109.5 . . ? N15 C1T H1TA 106.1 . . ? N15 C1T H1TB 106.1 . . ? N15 C1T C2T 125(2) . . ? H1TA C1T H1TB 106.3 . . ? C2T C1T H1TA 106.1 . . ? C2T C1T H1TB 106.1 . . ? C1T C2T H2TA 109.5 . . ? C1T C2T H2TB 109.5 . . ? C1T C2T H2TC 109.5 . . ? H2TA C2T H2TB 109.5 . . ? H2TA C2T H2TC 109.5 . . ? H2TB C2T H2TC 109.5 . . ? N15 C3T H3TA 111.5 . . ? N15 C3T H3TB 111.5 . . ? N15 C3T C4T 101(2) . . ? H3TA C3T H3TB 109.3 . . ? C4T C3T H3TA 111.5 . . ? C4T C3T H3TB 111.5 . . ? C3T C4T H4TA 109.5 . . ? C3T C4T H4TB 109.5 . . ? C3T C4T H4TC 109.5 . . ? H4TA C4T H4TB 109.5 . . ? H4TA C4T H4TC 109.5 . . ? H4TB C4T H4TC 109.5 . . ? N18 C23T H23C 109.2 . . ? N18 C23T H23D 109.2 . . ? N18 C23T C24T 112.1(19) . . ? H23C C23T H23D 107.9 . . ? C24T C23T H23C 109.2 . . ? C24T C23T H23D 109.2 . . ? C23T C24T H24D 109.5 . . ? C23T C24T H24E 109.5 . . ? C23T C24T H24F 109.5 . . ? H24D C24T H24E 109.5 . . ? H24D C24T H24F 109.5 . . ? H24E C24T H24F 109.5 . . ? N18 C19T H19C 110.6 . . ? N18 C19T H19D 110.6 . . ? N18 C19T C20T 105.5(17) . . ? H19C C19T H19D 108.8 . . ? C20T C19T H19C 110.6 . . ? C20T C19T H19D 110.6 . . ? C19T C20T H20D 109.5 . . ? C19T C20T H20E 109.5 . . ? C19T C20T H20F 109.5 . . ? H20D C20T H20E 109.5 . . ? H20D C20T H20F 109.5 . . ? H20E C20T H20F 109.5 . . ? N18 C21T H21C 110.5 . . ? N18 C21T H21D 110.5 . . ? N18 C21T C22T 106.2(18) . . ? H21C C21T H21D 108.7 . . ? C22T C21T H21C 110.5 . . ? C22T C21T H21D 110.5 . . ? C21T C22T H22D 109.5 . . ? C21T C22T H22E 109.5 . . ? C21T C22T H22F 109.5 . . ? H22D C22T H22E 109.5 . . ? H22D C22T H22F 109.5 . . ? H22E C22T H22F 109.5 . . ? N17 C13T H13C 109.7 . . ? N17 C13T H13D 109.7 . . ? N17 C13T C14T 110(2) . . ? H13C C13T H13D 108.2 . . ? C14T C13T H13C 109.7 . . ? C14T C13T H13D 109.7 . . ? C13T C14T H14F 109.5 . . ? C13T C14T H14G 109.5 . . ? C13T C14T H14H 109.5 . . ? H14F C14T H14G 109.5 . . ? H14F C14T H14H 109.5 . . ? H14G C14T H14H 109.5 . . ? N17 C15T H15G 111.2 . . ? N17 C15T H15H 111.2 . . ? N17 C15T C16T 102.8(18) . . ? H15G C15T H15H 109.1 . . ? C16T C15T H15G 111.2 . . ? C16T C15T H15H 111.2 . . ? C15T C16T H16E 109.5 . . ? C15T C16T H16F 109.5 . . ? C15T C16T H16G 109.5 . . ? H16E C16T H16F 109.5 . . ? H16E C16T H16G 109.5 . . ? H16F C16T H16G 109.5 . . ? N17 C17T H17D 107.3 . . ? N17 C17T H17E 107.3 . . ? N17 C17T C18T 120(2) . . ? H17D C17T H17E 106.9 . . ? C18T C17T H17D 107.3 . . ? C18T C17T H17E 107.3 . . ? C17T C18T H18F 109.5 . . ? C17T C18T H18G 109.5 . . ? C17T C18T H18H 109.5 . . ? H18F C18T H18G 109.5 . . ? H18F C18T H18H 109.5 . . ? H18G C18T H18H 109.5 . . ? N16 C7T H7TA 112.1 . . ? N16 C7T H7TB 112.1 . . ? N16 C7T C8T 98.4(18) . . ? H7TA C7T H7TB 109.7 . . ? C8T C7T H7TA 112.1 . . ? C8T C7T H7TB 112.1 . . ? C7T C8T H8TA 109.5 . . ? C7T C8T H8TB 109.5 . . ? C7T C8T H8TC 109.5 . . ? H8TA C8T H8TB 109.5 . . ? H8TA C8T H8TC 109.5 . . ? H8TB C8T H8TC 109.5 . . ? N16 C9T H9TA 108.5 . . ? N16 C9T H9TB 108.5 . . ? N16 C9T C10T 115(2) . . ? H9TA C9T H9TB 107.5 . . ? C10T C9T H9TA 108.5 . . ? C10T C9T H9TB 108.5 . . ? C9T C10T H10I 109.5 . . ? C9T C10T H10J 109.5 . . ? C9T C10T H10K 109.5 . . ? H10I C10T H10J 109.5 . . ? H10I C10T H10K 109.5 . . ? H10J C10T H10K 109.5 . . ? N16 C11T H11E 109.4 . . ? N16 C11T H11F 109.4 . . ? N16 C11T C12T 111(2) . . ? H11E C11T H11F 108.0 . . ? C12T C11T H11E 109.4 . . ? C12T C11T H11F 109.4 . . ? C11T C12T H12G 109.5 . . ? C11T C12T H12H 109.5 . . ? C11T C12T H12I 109.5 . . ? H12G C12T H12H 109.5 . . ? H12G C12T H12I 109.5 . . ? H12H C12T H12I 109.5 . . ? H90D C90A H90E 109.5 . . ? H90D C90A H90F 109.5 . . ? H90E C90A H90F 109.5 . . ? C89A C90A H90D 109.5 . . ? C89A C90A H90E 109.5 . . ? C89A C90A H90F 109.5 . . ? O24 C89A C90A 115(3) . . ? O24 C89A H89C 108.4 . . ? O24 C89A H89D 108.4 . . ? C90A C89A H89C 108.4 . . ? C90A C89A H89D 108.4 . . ? H89C C89A H89D 107.5 . . ? H45D C45A H45E 109.5 . . ? H45D C45A H45F 109.5 . . ? H45E C45A H45F 109.5 . . ? C44A C45A H45D 109.5 . . ? C44A C45A H45E 109.5 . . ? C44A C45A H45F 109.5 . . ? O9 C44A C45A 111(2) . . ? O9 C44A H44C 109.5 . . ? O9 C44A H44D 109.5 . . ? C45A C44A H44C 109.5 . . ? C45A C44A H44D 109.5 . . ? H44C C44A H44D 108.1 . . ? C31T O2T C30T 113.5 . . ? H32A C32T H32B 109.5 . . ? H32A C32T H32C 109.5 . . ? H32B C32T H32C 109.5 . . ? C31T C32T H32A 109.5 . . ? C31T C32T H32B 109.5 . . ? C31T C32T H32C 109.5 . . ? O2T C31T C32T 108.8 . . ? O2T C31T H31A 109.9 . . ? O2T C31T H31B 109.9 . . ? C32T C31T H31A 109.9 . . ? C32T C31T H31B 109.9 . . ? H31A C31T H31B 108.3 . . ? O2T C30T H30D 109.9 . . ? O2T C30T H30E 109.9 . . ? O2T C30T C29T 108.8 . . ? H30D C30T H30E 108.3 . . ? C29T C30T H30D 109.9 . . ? C29T C30T H30E 109.9 . . ? C30T C29T H29C 109.5 . . ? C30T C29T H29D 109.5 . . ? C30T C29T H29E 109.5 . . ? H29C C29T H29D 109.5 . . ? H29C C29T H29E 109.5 . . ? H29D C29T H29E 109.5 . . ? C30S O2S C31S 113.6 . . ? H32D C32S H32E 109.5 . . ? H32D C32S H32F 109.5 . . ? H32E C32S H32F 109.5 . . ? C31S C32S H32D 109.5 . . ? C31S C32S H32E 109.5 . . ? C31S C32S H32F 109.5 . . ? O2S C31S C32S 108.8 . . ? O2S C31S H31C 109.9 . . ? O2S C31S H31D 109.9 . . ? C32S C31S H31C 109.9 . . ? C32S C31S H31D 109.9 . . ? H31C C31S H31D 108.3 . . ? O2S C30S H30F 109.9 . . ? O2S C30S H30G 109.9 . . ? O2S C30S C29S 109.0 . . ? H30F C30S H30G 108.3 . . ? C29S C30S H30F 109.9 . . ? C29S C30S H30G 109.9 . . ? C30S C29S H29F 109.5 . . ? C30S C29S H29G 109.5 . . ? C30S C29S H29H 109.5 . . ? H29F C29S H29G 109.5 . . ? H29F C29S H29H 109.5 . . ? H29G C29S H29H 109.5 . . ? C26T O1T C27T 113.5 . . ? H25A C25T H25B 109.5 . . ? H25A C25T H25C 109.5 . . ? H25B C25T H25C 109.5 . . ? C26T C25T H25A 109.5 . . ? C26T C25T H25B 109.5 . . ? C26T C25T H25C 109.5 . . ? O1T C26T C25T 108.8 . . ? O1T C26T H26A 109.9 . . ? O1T C26T H26B 109.9 . . ? C25T C26T H26A 109.9 . . ? C25T C26T H26B 109.9 . . ? H26A C26T H26B 108.3 . . ? O1T C27T H27A 109.9 . . ? O1T C27T H27B 109.9 . . ? O1T C27T C28T 108.9 . . ? H27A C27T H27B 108.3 . . ? C28T C27T H27A 109.9 . . ? C28T C27T H27B 109.9 . . ? C27T C28T H28A 109.5 . . ? C27T C28T H28B 109.5 . . ? C27T C28T H28C 109.5 . . ? H28A C28T H28B 109.5 . . ? H28A C28T H28C 109.5 . . ? H28B C28T H28C 109.5 . . ? C26S O1S C27S 113.4 . . ? H25D C25S H25E 109.5 . . ? H25D C25S H25F 109.5 . . ? H25E C25S H25F 109.5 . . ? C26S C25S H25D 109.5 . . ? C26S C25S H25E 109.5 . . ? C26S C25S H25F 109.5 . . ? O1S C26S C25S 108.8 . . ? O1S C26S H26C 109.9 . . ? O1S C26S H26D 109.9 . . ? C25S C26S H26C 109.9 . . ? C25S C26S H26D 109.9 . . ? H26C C26S H26D 108.3 . . ? O1S C27S H27C 109.9 . . ? O1S C27S H27D 109.9 . . ? O1S C27S C28S 108.8 . . ? H27C C27S H27D 108.3 . . ? C28S C27S H27C 109.9 . . ? C28S C27S H27D 109.9 . . ? C27S C28S H28D 109.5 . . ? C27S C28S H28E 109.5 . . ? C27S C28S H28F 109.5 . . ? H28D C28S H28E 109.5 . . ? H28D C28S H28F 109.5 . . ? H28E C28S H28F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy5 Dy6 3.4885(4) . ? Dy5 Dy4 3.4857(4) . ? Dy5 O28 2.343(3) . ? Dy5 N10 2.530(4) . ? Dy5 O29 2.394(4) . ? Dy5 O20 2.319(3) . ? Dy5 O22 2.329(3) . ? Dy5 N8 2.535(4) . ? Dy5 O23 2.374(4) . ? Dy5 O26 2.312(3) . ? Dy6 O28 2.329(3) . ? Dy6 O23 2.395(4) . ? Dy6 O30 2.505(4) . ? Dy6 O25 2.167(4) . ? Dy6 N9 2.464(4) . ? Dy6 O26 2.293(3) . ? Dy6 O34 2.414(6) . ? Dy6 N12 2.809(9) . ? Dy6 O35 2.437(6) . ? Dy6 O35A 2.441(8) . ? Dy6 O34A 2.441(8) . ? Dy4 O29 2.400(4) . ? Dy4 O20 2.277(4) . ? Dy4 N7 2.473(4) . ? Dy4 O19 2.188(4) . ? Dy4 O22 2.325(3) . ? Dy4 O24 2.495(4) . ? Dy4 N11 2.844(7) . ? Dy4 O32 2.424(6) . ? Dy4 O31 2.434(5) . ? Dy2 Dy3 3.4865(3) . ? Dy2 Dy1 3.4912(3) . ? Dy2 O7 2.324(3) . ? Dy2 O11 2.322(3) . ? Dy2 O5 2.383(3) . ? Dy2 N2 2.535(4) . ? Dy2 O4 2.339(3) . ? Dy2 O8 2.389(4) . ? Dy2 N3 2.529(4) . ? Dy2 O2 2.319(3) . ? Dy3 O7 2.331(3) . ? Dy3 O11 2.288(3) . ? Dy3 N4 2.463(4) . ? Dy3 O10 2.172(4) . ? Dy3 O5 2.397(4) . ? Dy3 O9 2.495(4) . ? Dy3 O16 2.441(5) . ? Dy3 N6 2.828(6) . ? Dy3 O17 2.430(5) . ? Dy1 O4 2.329(3) . ? Dy1 O8 2.384(4) . ? Dy1 N1 2.480(4) . ? Dy1 O2 2.282(3) . ? Dy1 O6 2.521(4) . ? Dy1 O1 2.179(5) . ? Dy1 N5 2.784(9) . ? Dy1 O15 2.404(7) . ? Dy1 O13 2.400(6) . ? Dy1 O15A 2.448(8) . ? Dy1 O13A 2.453(8) . ? O28 C106 1.323(6) . ? N10 C112 1.279(7) . ? N10 C113 1.420(7) . ? O29 C118 1.356(6) . ? O20 C73 1.355(6) . ? N7 C68 1.428(7) . ? N7 C67 1.285(7) . ? C8S H8SA 0.9600 . ? C8S H8SB 0.9600 . ? C8S H8SC 0.9600 . ? C8S C7S 1.588(8) . ? O19 C61 1.302(7) . ? O22 C76 1.314(6) . ? N8 C82 1.281(7) . ? N8 C83 1.428(7) . ? O23 C88 1.337(6) . ? O24 C77 1.387(7) . ? O24 C89 1.457(8) . ? O24 C89A 1.455(9) . ? O30 C107 1.395(7) . ? O30 C119 1.459(7) . ? O25 C91 1.303(7) . ? O27 C92 1.368(7) . ? O27 C104 1.421(7) . ? N9 C97 1.283(7) . ? N9 C98 1.427(7) . ? O26 C103 1.353(6) . ? O7 C31 1.320(6) . ? N15 H15 0.9800 . ? N15 H15D 0.9800 . ? N15 C1S 1.493(8) . ? N15 C5S 1.488(8) . ? N15 C3S 1.483(8) . ? N15 C5T 1.496(8) . ? N15 C1T 1.493(8) . ? N15 C3T 1.500(8) . ? O11 C58 1.349(6) . ? N4 C53 1.415(6) . ? N4 C52 1.290(7) . ? O10 C46 1.299(6) . ? O12 C47 1.366(7) . ? O12 C59 1.443(7) . ? O5 C28 1.347(6) . ? N2 C23 1.429(7) . ? N2 C22 1.280(7) . ? O4 C16 1.316(6) . ? O8 C43 1.338(7) . ? N3 C38 1.433(7) . ? N3 C37 1.289(7) . ? O9 C32 1.388(7) . ? O9 C44 1.455(8) . ? O9 C44A 1.454(8) . ? N1 C7 1.286(7) . ? N1 C8 1.424(7) . ? O2 C13 1.349(6) . ? C12 H12 0.9300 . ? C12 C13 1.396(7) . ? C12 C11 1.388(8) . ? O6 C17 1.383(6) . ? O6 C29 1.461(7) . ? N18 H18A 0.9800 . ? N18 H18B 0.9800 . ? N18 C21S 1.488(7) . ? N18 C23S 1.489(7) . ? N18 C19S 1.493(7) . ? N18 C23T 1.502(8) . ? N18 C19T 1.492(8) . ? N18 C21T 1.491(8) . ? O40 N14 1.234(10) . ? O42 N14 1.250(10) . ? C106 C107 1.407(8) . ? C106 C111 1.400(7) . ? C118 C113 1.398(8) . ? C118 C117 1.388(8) . ? O21 C62 1.363(8) . ? O21 C74 1.441(8) . ? C58 C53 1.408(7) . ? C58 C57 1.387(7) . ? C53 C54 1.394(7) . ? C23 C28 1.399(8) . ? C23 C24 1.396(8) . ? C16 C21 1.406(7) . ? C16 C17 1.416(7) . ? O3 C2 1.354(8) . ? O3 C14 1.427(8) . ? C12S H12D 0.9600 . ? C12S H12E 0.9600 . ? C12S H12F 0.9600 . ? C12S C11S 1.586(8) . ? C21S H21A 0.9700 . ? C21S H21B 0.9700 . ? C21S C22S 1.601(8) . ? N14 O41 1.216(11) . ? C17S H17A 0.9700 . ? C17S H17B 0.9700 . ? C17S N17 1.487(7) . ? C17S C18S 1.580(8) . ? N17 H17 0.9800 . ? N17 H17C 0.9800 . ? N17 C13S 1.492(7) . ? N17 C15S 1.496(7) . ? N17 C13T 1.488(8) . ? N17 C15T 1.494(8) . ? N17 C17T 1.497(8) . ? C13S H13A 0.9700 . ? C13S H13B 0.9700 . ? C13S C14S 1.597(8) . ? O34 N12 1.272(8) . ? N12 O35 1.276(8) . ? N12 O36 1.220(9) . ? C107 C108 1.365(8) . ? C108 H108 0.9300 . ? C108 C109 1.391(9) . ? C109 H109 0.9300 . ? C109 C110 1.359(9) . ? C110 H110 0.9300 . ? C110 C111 1.404(8) . ? C111 C112 1.443(8) . ? C112 H112 0.9300 . ? C113 C114 1.402(8) . ? C114 H114 0.9300 . ? C114 C115 1.379(10) . ? C115 H115 0.9300 . ? C115 C116 1.375(11) . ? C116 H116 0.9300 . ? C116 C117 1.379(10) . ? C117 H117 0.9300 . ? N11 O32 1.242(8) . ? N11 O31 1.253(9) . ? N11 O33 1.220(8) . ? C73 C72 1.383(7) . ? C73 C68 1.402(7) . ? C72 H72 0.9300 . ? C72 C71 1.377(8) . ? C71 H71 0.9300 . ? C71 C70 1.387(9) . ? C70 H70 0.9300 . ? C70 C69 1.364(9) . ? C69 H69 0.9300 . ? C69 C68 1.391(7) . ? C67 H67 0.9300 . ? C67 C66 1.436(9) . ? C66 C61 1.415(9) . ? C66 C65 1.407(8) . ? C61 C62 1.433(8) . ? C62 C63 1.369(9) . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? C74 C75 1.490(11) . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C63 H63 0.9300 . ? C63 C64 1.369(10) . ? C64 H64 0.9300 . ? C64 C65 1.359(10) . ? C65 H65 0.9300 . ? C76 C81 1.409(8) . ? C76 C77 1.411(8) . ? C81 C82 1.441(9) . ? C81 C80 1.405(8) . ? C82 H82 0.9300 . ? C83 C84 1.392(8) . ? C83 C88 1.418(8) . ? C84 H84 0.9300 . ? C84 C85 1.360(10) . ? C85 H85 0.9300 . ? C85 C86 1.366(11) . ? C86 H86 0.9300 . ? C86 C87 1.394(10) . ? C87 H87 0.9300 . ? C87 C88 1.404(8) . ? C80 H80 0.9300 . ? C80 C79 1.359(10) . ? C79 H79 0.9300 . ? C79 C78 1.395(10) . ? C78 H78 0.9300 . ? C78 C77 1.369(8) . ? C89 H89A 0.9700 . ? C89 H89B 0.9700 . ? C89 C90 1.508(12) . ? C90 H90A 0.9600 . ? C90 H90B 0.9600 . ? C90 H90C 0.9600 . ? C119 H11A 0.9700 . ? C119 H11B 0.9700 . ? C119 C120 1.493(11) . ? C120 H12A 0.9600 . ? C120 H12B 0.9600 . ? C120 H12C 0.9600 . ? C91 C92 1.415(8) . ? C91 C96 1.388(8) . ? C92 C93 1.374(9) . ? C104 H10A 0.9700 . ? C104 H10B 0.9700 . ? C104 C105 1.490(11) . ? C105 H10C 0.9600 . ? C105 H10D 0.9600 . ? C105 H10E 0.9600 . ? C93 H93 0.9300 . ? C93 C94 1.377(10) . ? C94 H94 0.9300 . ? C94 C95 1.368(9) . ? C95 H95 0.9300 . ? C95 C96 1.414(8) . ? C96 C97 1.454(8) . ? C97 H97 0.9300 . ? C98 C99 1.390(7) . ? C98 C103 1.400(7) . ? C99 H99 0.9300 . ? C99 C100 1.377(8) . ? C100 H100 0.9300 . ? C100 C101 1.377(9) . ? C101 H101 0.9300 . ? C101 C102 1.380(8) . ? C102 H102 0.9300 . ? C102 C103 1.388(7) . ? C57 H57 0.9300 . ? C57 C56 1.381(8) . ? C56 H56 0.9300 . ? C56 C55 1.384(9) . ? C55 H55 0.9300 . ? C55 C54 1.374(8) . ? C54 H54 0.9300 . ? C52 H52 0.9300 . ? C52 C51 1.443(8) . ? C51 C46 1.405(8) . ? C51 C50 1.416(8) . ? C46 C47 1.421(8) . ? C47 C48 1.365(8) . ? C48 H48 0.9300 . ? C48 C49 1.392(10) . ? C49 H49 0.9300 . ? C49 C50 1.359(9) . ? C50 H50 0.9300 . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C59 C60 1.485(10) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? O16 N6 1.253(8) . ? N6 O18 1.235(8) . ? N6 O17 1.254(8) . ? C28 C27 1.394(8) . ? C27 H27 0.9300 . ? C27 C26 1.383(9) . ? C26 H26 0.9300 . ? C26 C25 1.368(10) . ? C25 H25 0.9300 . ? C25 C24 1.364(10) . ? C24 H24 0.9300 . ? C22 H22 0.9300 . ? C22 C21 1.441(8) . ? C21 C20 1.406(7) . ? C43 C38 1.398(8) . ? C43 C42 1.413(8) . ? C38 C39 1.397(8) . ? C37 H37 0.9300 . ? C37 C36 1.441(9) . ? C36 C35 1.408(8) . ? C36 C31 1.410(8) . ? C35 H35 0.9300 . ? C35 C34 1.360(10) . ? C34 H34 0.9300 . ? C34 C33 1.396(10) . ? C33 H33 0.9300 . ? C33 C32 1.366(8) . ? C32 C31 1.404(8) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C45 1.507(12) . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C39 H39 0.9300 . ? C39 C40 1.364(10) . ? C40 H40 0.9300 . ? C40 C41 1.375(11) . ? C41 H41 0.9300 . ? C41 C42 1.380(10) . ? C42 H42 0.9300 . ? O1 C1 1.280(7) . ? C1 C2 1.430(8) . ? C1 C6 1.392(9) . ? C2 C3 1.366(9) . ? C3 H3 0.9300 . ? C3 C4 1.379(11) . ? C4 H4 0.9300 . ? C4 C5 1.371(10) . ? C5 H5 0.9300 . ? C5 C6 1.415(8) . ? C6 C7 1.449(8) . ? C7 H7 0.9300 . ? C8 C13 1.398(7) . ? C8 C9 1.395(8) . ? C11 H11 0.9300 . ? C11 C10 1.388(9) . ? C10 H10 0.9300 . ? C10 C9 1.363(9) . ? C9 H9 0.9300 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.479(11) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? N5 O15 1.268(7) . ? N5 O14 1.225(9) . ? N5 O13 1.255(7) . ? C17 C18 1.362(8) . ? C18 H18 0.9300 . ? C18 C19 1.406(9) . ? C19 H19 0.9300 . ? C19 C20 1.367(9) . ? C20 H20 0.9300 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 C30 1.491(11) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? N16 H16 0.9800 . ? N16 H16A 0.9800 . ? N16 C9S 1.503(7) . ? N16 C11S 1.483(7) . ? N16 C7S 1.492(7) . ? N16 C7T 1.497(8) . ? N16 C9T 1.492(8) . ? N16 C11T 1.496(8) . ? C9S H9SA 0.9700 . ? C9S H9SB 0.9700 . ? C9S C10S 1.600(9) . ? C23S H23A 0.9700 . ? C23S H23B 0.9700 . ? C23S C24S 1.583(8) . ? C24S H24A 0.9600 . ? C24S H24B 0.9600 . ? C24S H24C 0.9600 . ? O38 N13 1.233(12) . ? N13 O39 1.224(12) . ? N13 O37 1.259(12) . ? C20S H20A 0.9600 . ? C20S H20B 0.9600 . ? C20S H20C 0.9600 . ? C20S C19S 1.587(8) . ? C16S H16B 0.9600 . ? C16S H16C 0.9600 . ? C16S H16D 0.9600 . ? C16S C15S 1.588(8) . ? C19S H19A 0.9700 . ? C19S H19B 0.9700 . ? C4S H4SA 0.9600 . ? C4S H4SB 0.9600 . ? C4S H4SC 0.9600 . ? C4S C3S 1.585(9) . ? C15S H15E 0.9700 . ? C15S H15F 0.9700 . ? C1S H1SA 0.9700 . ? C1S H1SB 0.9700 . ? C1S C2S 1.584(9) . ? C5S H5SA 0.9700 . ? C5S H5SB 0.9700 . ? C5S C6S 1.591(9) . ? C6S H6SA 0.9600 . ? C6S H6SB 0.9600 . ? C6S H6SC 0.9600 . ? C10S H10F 0.9600 . ? C10S H10G 0.9600 . ? C10S H10H 0.9600 . ? C14S H14C 0.9600 . ? C14S H14D 0.9600 . ? C14S H14E 0.9600 . ? C3S H3SA 0.9700 . ? C3S H3SB 0.9700 . ? C11S H11C 0.9700 . ? C11S H11D 0.9700 . ? C22S H22A 0.9600 . ? C22S H22B 0.9600 . ? C22S H22C 0.9600 . ? C18S H18C 0.9600 . ? C18S H18D 0.9600 . ? C18S H18E 0.9600 . ? C7S H7SA 0.9700 . ? C7S H7SB 0.9700 . ? C2S H2SA 0.9600 . ? C2S H2SB 0.9600 . ? C2S H2SC 0.9600 . ? O14A N5A 1.222(11) . ? O15A N5A 1.265(8) . ? N5A O13A 1.263(8) . ? O35A N12A 1.270(8) . ? N12A O34A 1.272(8) . ? N12A O36A 1.225(10) . ? C5T H5TA 0.9700 . ? C5T H5TB 0.9700 . ? C5T C6T 1.602(9) . ? C6T H6TA 0.9600 . ? C6T H6TB 0.9600 . ? C6T H6TC 0.9600 . ? C1T H1TA 0.9700 . ? C1T H1TB 0.9700 . ? C1T C2T 1.589(9) . ? C2T H2TA 0.9600 . ? C2T H2TB 0.9600 . ? C2T H2TC 0.9600 . ? C3T H3TA 0.9700 . ? C3T H3TB 0.9700 . ? C3T C4T 1.594(9) . ? C4T H4TA 0.9600 . ? C4T H4TB 0.9600 . ? C4T H4TC 0.9600 . ? C23T H23C 0.9700 . ? C23T H23D 0.9700 . ? C23T C24T 1.591(9) . ? C24T H24D 0.9600 . ? C24T H24E 0.9600 . ? C24T H24F 0.9600 . ? C19T H19C 0.9700 . ? C19T H19D 0.9700 . ? C19T C20T 1.589(9) . ? C20T H20D 0.9600 . ? C20T H20E 0.9600 . ? C20T H20F 0.9600 . ? C21T H21C 0.9700 . ? C21T H21D 0.9700 . ? C21T C22T 1.598(9) . ? C22T H22D 0.9600 . ? C22T H22E 0.9600 . ? C22T H22F 0.9600 . ? C13T H13C 0.9700 . ? C13T H13D 0.9700 . ? C13T C14T 1.594(9) . ? C14T H14F 0.9600 . ? C14T H14G 0.9600 . ? C14T H14H 0.9600 . ? C15T H15G 0.9700 . ? C15T H15H 0.9700 . ? C15T C16T 1.589(9) . ? C16T H16E 0.9600 . ? C16T H16F 0.9600 . ? C16T H16G 0.9600 . ? C17T H17D 0.9700 . ? C17T H17E 0.9700 . ? C17T C18T 1.591(9) . ? C18T H18F 0.9600 . ? C18T H18G 0.9600 . ? C18T H18H 0.9600 . ? C7T H7TA 0.9700 . ? C7T H7TB 0.9700 . ? C7T C8T 1.590(9) . ? C8T H8TA 0.9600 . ? C8T H8TB 0.9600 . ? C8T H8TC 0.9600 . ? C9T H9TA 0.9700 . ? C9T H9TB 0.9700 . ? C9T C10T 1.595(9) . ? C10T H10I 0.9600 . ? C10T H10J 0.9600 . ? C10T H10K 0.9600 . ? C11T H11E 0.9700 . ? C11T H11F 0.9700 . ? C11T C12T 1.593(9) . ? C12T H12G 0.9600 . ? C12T H12H 0.9600 . ? C12T H12I 0.9600 . ? C90A H90D 0.9600 . ? C90A H90E 0.9600 . ? C90A H90F 0.9600 . ? C90A C89A 1.507(13) . ? C89A H89C 0.9700 . ? C89A H89D 0.9700 . ? C45A H45D 0.9600 . ? C45A H45E 0.9600 . ? C45A H45F 0.9600 . ? C45A C44A 1.507(12) . ? C44A H44C 0.9700 . ? C44A H44D 0.9700 . ? O2T C31T 1.4197 . ? O2T C30T 1.4203 . ? C32T H32A 0.9600 . ? C32T H32B 0.9600 . ? C32T H32C 0.9600 . ? C32T C31T 1.5176 . ? C31T H31A 0.9700 . ? C31T H31B 0.9700 . ? C30T H30D 0.9700 . ? C30T H30E 0.9700 . ? C30T C29T 1.5175 . ? C29T H29C 0.9600 . ? C29T H29D 0.9600 . ? C29T H29E 0.9600 . ? O2S C31S 1.4187 . ? O2S C30S 1.4177 . ? C32S H32D 0.9600 . ? C32S H32E 0.9600 . ? C32S H32F 0.9600 . ? C32S C31S 1.5194 . ? C31S H31C 0.9700 . ? C31S H31D 0.9700 . ? C30S H30F 0.9700 . ? C30S H30G 0.9700 . ? C30S C29S 1.5177 . ? C29S H29F 0.9600 . ? C29S H29G 0.9600 . ? C29S H29H 0.9600 . ? O1T C26T 1.4192 . ? O1T C27T 1.4196 . ? C25T H25A 0.9600 . ? C25T H25B 0.9600 . ? C25T H25C 0.9600 . ? C25T C26T 1.5181 . ? C26T H26A 0.9700 . ? C26T H26B 0.9700 . ? C27T H27A 0.9700 . ? C27T H27B 0.9700 . ? C27T C28T 1.5177 . ? C28T H28A 0.9600 . ? C28T H28B 0.9600 . ? C28T H28C 0.9600 . ? O1S C26S 1.4187 . ? O1S C27S 1.4199 . ? C25S H25D 0.9600 . ? C25S H25E 0.9600 . ? C25S H25F 0.9600 . ? C25S C26S 1.5183 . ? C26S H26C 0.9700 . ? C26S H26D 0.9700 . ? C27S H27C 0.9700 . ? C27S H27D 0.9700 . ? C27S C28S 1.5184 . ? C28S H28D 0.9600 . ? C28S H28E 0.9600 . ? C28S H28F 0.9600 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N16 H16A O42 0.98 1.91 2.883(11) 169.6 . yes