#------------------------------------------------------------------------------ #$Date: 2025-03-28 03:40:20 +0200 (Fri, 28 Mar 2025) $ #$Revision: 298633 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/37/7063720.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_7063720 loop_ _publ_author_name 'Wang, Junwen' 'Li, Junfei' 'Xu, Jing-Wen' 'Feng, Hui-Jun' 'Liu, Qiao-Yun' _publ_section_title ; Thiazolothiazole-Based Metal--Organic Frameworks for Photocatalytic Coupling of Benzylamine and Degradation of Organic Dyes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ00340G _journal_year 2025 _chemical_formula_moiety 'C112 H64 Cd4 N16 O16 S8, 5[C3H7N]' _chemical_formula_sum 'C127 H99 Cd4 N21 O16 S8' _chemical_formula_weight 2881.35 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-09-27 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-11-13 deposited with the CCDC. 2025-03-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.105(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.2315(9) _cell_length_b 24.0207(13) _cell_length_c 17.5271(9) _cell_measurement_reflns_used 9792 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 66.43 _cell_measurement_theta_min 4.33 _cell_volume 6895.5(6) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0662 _diffrn_reflns_av_unetI/netI 0.1294 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 27463 _diffrn_reflns_point_group_measured_fraction_full 0.818 _diffrn_reflns_point_group_measured_fraction_max 0.818 _diffrn_reflns_theta_full 65.068 _diffrn_reflns_theta_max 65.068 _diffrn_reflns_theta_min 2.698 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.547 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.388 _exptl_crystal_description block _exptl_crystal_F_000 2912 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.712 _refine_diff_density_min -1.487 _refine_diff_density_rms 0.165 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.473(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.889 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1245 _refine_ls_number_reflns 19216 _refine_ls_number_restraints 2554 _refine_ls_restrained_S_all 0.906 _refine_ls_R_factor_all 0.1289 _refine_ls_R_factor_gt 0.0885 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+140.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1959 _refine_ls_wR_factor_ref 0.2267 _reflns_Friedel_coverage 0.645 _reflns_Friedel_fraction_full 0.659 _reflns_Friedel_fraction_max 0.659 _reflns_number_gt 12271 _reflns_number_total 19216 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj00340g2.cif _cod_data_source_block p21m _cod_database_code 7063720 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.780 _shelx_estimated_absorpt_t_min 0.695 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.527(11) 0.473(11) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3. Restrained distances S2-C98 1.72 with sigma of 0.02 N7-C101 = N7-C98 = C25-C98 = C25-N16 = C51-N16 1.32 with sigma of 0.02 S5-C101 = S5-C25 = S2-C98 = S2-C51 1.72 with sigma of 0.02 C101-C98 = C51-C25 2.4 with sigma of 0.02 Cd6-N3 2.3 with sigma of 0.02 N11-C76 = C103-N11 = C103-C31 = C31-N4 = C19-N4 1.32 with sigma of 0.02 S7-C19 = S7-C103 = S8-C76 = S8-C31 1.72 with sigma of 0.02 C19-C31 2.4 with sigma of 0.02 C103-C76 2.4 with sigma of 0.02 C112-N10 = C13-N10 = C13-C52 = C52-N12 = C69-N12 1.32 with sigma of 0.02 S1-C112 = S1-C52 = S4-C13 = S4-C69 1.72 with sigma of 0.02 C13-C112 = C69-C52 2.4 with sigma of 0.02 S6-C90 = S6-C36 = S3-C105 = S3-C38 1.72 with sigma of 0.02 C90-N8 = C105-N8 = C105-C36 = N13-C36 = N13-C38 1.32 with sigma of 0.02 C105-C90 = C38-C36 2.4 with sigma of 0.02 S6-C105 2.6 with sigma of 0.02 Cd8-C64 3.1 with sigma of 0.02 C72-Cd8 3.1 with sigma of 0.02 N15-Cd4 2.2 with sigma of 0.02 C31-C76 2.4 with sigma of 0.02 S5-N7 2.6 with sigma of 0.02 C98-N16 2.2 with sigma of 0.02 C4-C112 2.4 with sigma of 0.02 C112-C8 2.4 with sigma of 0.02 C63-C22 1.53 with sigma of 0.01 4. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(Cd4) \\sim Ueq, Uanis(Cd1) \\sim Ueq, Uanis(Cd2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(Cd5) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(S6) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(Cd8) \\sim Ueq, Uanis(Cd6) \\sim Ueq, Uanis(Cd3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(Cd7) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(S8) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(S5) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(S7) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 Uanis(Cd1) = Uanis(Cd2) Uanis(Cd4) = Uanis(Cd5) Uanis(Cd3) = Uanis(Cd6) 6. Others Sof(Cd2)=Sof(Cd3)=Sof(Cd5)=Sof(Cd7)=1-FVAR(1) Sof(Cd1)=Sof(Cd4)=Sof(Cd6)=Sof(Cd8)=FVAR(1) 7.a Aromatic/amide H refined with riding coordinates: C64(H64), C66(H66), C70(H70), C72(H72), C89(H89), C45(H45), C23(H23), C93(H93), C102(H102), C104(H104), C108(H108), C110(H110), C26(H26), C28(H28), C32(H32), C34(H34), C78(H78), C80(H80), C84(H84), C86(H86), C54(H54), C56(H56), C60(H60), C62(H62), C53(H53), C107(H107), C109(H109), C55(H55), C1(H1), C4(H4), C57(H57), C29(H29), C15(H15), C61(H61), C8(H8), C12(H12), C14(H14), C18(H18), C20(H20), C71(H71), C9(H9), C37(H37), C75(H75), C42(H42), C44(H44), C48(H48), C50(H50), C95(H95), C3(H3), C49(H49), C99(H99), C2(H2), C65(H65), C67(H67), C17(H17), C39(H39), C79(H79), C81(H81), C41(H41), C21(H21), C85(H85), C87(H87), C11(H11), C111(H111) 7.b Fitted hexagon refined as free rotating group: N2(C64,C66,C68,C70,C72), N3(C89,C45,C91,C23,C93), N5(C102,C104,C106,C108, C110), N6(C26,C28,C30,C32,C34), N9(C78,C80,C82,C84,C86), N14(C54,C56,C58,C60, C62), N15(C53,C107,C27,C109,C55), C7(C57,C29,C59,C15,C61), C10(C12,C14,C16,C18, C20), C35(C71,C9,C73,C37,C75), C40(C42,C44,C46,C48,C50), C47(C95,C3,C97,C49, C99), C63(C2,C65,C33,C67,C17), C77(C39,C79,C5,C81,C41), C83(C21,C85,C43,C87, C11) ; _smtbx_masks_special_details ; A solvent mask was calculated and 290 electrons were found in a volume of 2404\%A^3^ in 1 void per unit cell. This is consistent with the presence of 10[C3H7N] per Asymmetric Unit which account for 320 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL p21m_a.res in P2(1) p21m.res created by SHELXL-2018/3 at 10:38:34 on 27-Sep-2023 REM Old TITL p21m in P2(1)/m REM SHELXT solution in P2(1): R1 0.238, Rweak 0.011, Alpha 0.075 REM 1.141 for 13 systematic absences, Orientation as input REM Flack x = 0.494 ( 0.007 ) from 3829 Parsons' quotients REM Formula found by SHELXT: C103 N35 O28 S7 Cd4 CELL 1.54178 17.2315 24.0207 17.5271 90 108.105 90 ZERR 2 0.0009 0.0013 0.0009 0 0.003 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Cd N O S UNIT 254 198 8 42 32 16 DFIX 1.72 S2 C98 DFIX 1.32 N7 C101 N7 C98 C25 C98 C25 N16 C51 N16 DFIX 1.72 S5 C101 S5 C25 S2 C98 S2 C51 DFIX 2.4 C101 C98 C51 C25 DFIX 2.3 Cd6 N3 DFIX 1.32 N11 C76 C103 N11 C103 C31 C31 N4 C19 N4 DFIX 1.72 S7 C19 S7 C103 S8 C76 S8 C31 DFIX 2.4 C19 C31 DFIX 2.4 C103 C76 DFIX 1.32 C112 N10 C13 N10 C13 C52 C52 N12 C69 N12 DFIX 1.72 S1 C112 S1 C52 S4 C13 S4 C69 DFIX 2.4 C13 C112 C69 C52 DFIX 1.72 S6 C90 S6 C36 S3 C105 S3 C38 DFIX 1.32 C90 N8 C105 N8 C105 C36 N13 C36 N13 C38 DFIX 2.4 C105 C90 C38 C36 DFIX 2.6 S6 C105 DFIX 3.1 Cd8 C64 DFIX 3.1 C72 Cd8 DFIX 2.2 N15 Cd4 DFIX 2.4 C31 C76 DFIX 2.6 S5 N7 DFIX 2.2 C98 N16 DELU SIMU 0.01 0.02 2 DFIX 2.4 C4 C112 DFIX 2.4 C112 C8 ISOR 0.01 0.02 Cd4 Cd1 Cd2 O5 O4 O13 O9 N14 C96 C92 C22 C54 C62 C40 O14 C10 = O6 C63 C56 C60 C42 C50 CD5 C12 C20 C2 C17 C58 C44 C48 N15 N6 C26 C14 C18 = C65 C67 C69 C46 C53 C55 C34 C28 C16 C33 S4 N12 C97 C107 C109 C32 C30 C83 C7 = C13 C52 C3 C49 C27 C90 C21 C11 C57 C61 N10 S1 C95 C99 S6 N8 C85 C87 C29 C15 = C112 C47 C36 C105 C43 C59 C6 C74 N13 S3 C94 C100 C4 C8 O11 O3 C38 O7 O15 O8 = O12 C1 N1 CD8 CD6 CD3 O1 N2 N5 O10 N3 C89 C93 C24 C64 C72 CD7 C102 C110 C45 = C23 C35 C66 C70 C104 C108 C91 C71 C75 C68 C106 C76 C9 C37 C101 S8 N11 C73 = S5 N7 C31 C103 C77 C25 C98 N4 S7 C39 C41 N16 S2 C19 C79 C81 C51 C82 C5 C80 = C84 C88 C78 C86 O16 O2 N9 EADP Cd1 Cd2 EADP Cd4 Cd5 ISOR 0.003 0.006 N1 EADP Cd3 Cd6 DFIX 1.53 0.01 C63 C22 L.S. 10 PLAN 75 SIZE 0.04 0.05 0.06 TEMP 0 CONF FREE Cd7 H72 FREE Cd7 C64 FREE Cd7 C72 FREE Cd2 C62 FREE Cd2 C54 FREE Cd3 H89 FREE Cd3 C89 FREE Cd3 C93 FREE Cd5 C34 FREE Cd5 C26 list 4 MORE -1 ABIN BOND $H fmap 2 acta SHEL 999 0.85 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -10 -3 4 OMIT -10 3 4 OMIT -10 6 18 OMIT -7 1 1 OMIT -7 6 2 OMIT -7 7 2 OMIT -6 -1 7 OMIT -6 -1 14 OMIT -6 5 12 OMIT -6 11 18 OMIT -5 -9 1 OMIT -5 -8 6 OMIT -5 -7 1 OMIT -5 -1 7 OMIT -5 0 2 OMIT -5 7 1 OMIT -4 -12 6 OMIT -4 -4 3 OMIT -4 -3 6 OMIT -4 0 4 OMIT -4 0 8 OMIT -4 0 12 OMIT -4 1 1 OMIT -4 2 3 OMIT -4 4 3 OMIT -4 5 18 OMIT -3 -9 3 OMIT -3 -5 1 OMIT -3 -1 2 OMIT -3 0 1 OMIT -3 1 2 OMIT -2 -10 2 OMIT -2 -9 3 OMIT -2 -7 3 OMIT -2 -6 3 OMIT -2 -5 3 OMIT -2 -4 3 OMIT -2 -2 5 OMIT -2 -1 2 OMIT -2 0 2 OMIT -2 0 3 OMIT -2 1 2 OMIT -2 2 5 OMIT -2 3 16 OMIT -2 4 3 OMIT -2 5 3 OMIT -2 6 3 OMIT -2 7 3 OMIT -2 8 5 OMIT -2 9 3 OMIT -2 9 5 OMIT -2 16 7 OMIT -1 -11 4 OMIT -1 -6 2 OMIT -1 -5 1 OMIT -1 -3 5 OMIT -1 -1 4 OMIT -1 0 12 OMIT -1 0 19 OMIT -1 1 2 OMIT -1 3 5 OMIT -1 6 2 OMIT 0 -7 1 OMIT 0 -6 1 OMIT 0 -5 1 OMIT 0 -5 16 OMIT 0 -4 1 OMIT 0 -4 14 OMIT 0 -3 1 OMIT 0 -1 4 OMIT 0 -1 16 OMIT 0 3 1 OMIT 0 4 1 OMIT 0 5 1 OMIT 0 6 1 OMIT 0 7 1 OMIT 1 -12 2 OMIT 1 -5 3 OMIT 1 -4 1 OMIT 1 -2 1 OMIT 1 -2 5 OMIT 1 -2 15 OMIT 1 -1 2 OMIT 1 0 1 OMIT 1 0 2 OMIT 1 0 4 OMIT 1 0 5 OMIT 1 1 2 OMIT 1 2 1 OMIT 1 2 5 OMIT 1 4 1 OMIT 1 5 3 OMIT 2 -13 3 OMIT 2 -11 3 OMIT 2 -9 3 OMIT 2 -8 3 OMIT 2 -7 3 OMIT 2 -5 3 OMIT 2 -3 2 OMIT 2 -2 1 OMIT 2 -2 12 OMIT 2 0 3 OMIT 2 2 1 OMIT 2 3 2 OMIT 2 5 3 OMIT 2 5 16 OMIT 2 7 3 OMIT 2 8 3 OMIT 2 8 5 OMIT 2 10 0 OMIT 2 11 3 OMIT 2 13 3 OMIT 3 -8 1 OMIT 3 -5 1 OMIT 3 -2 2 OMIT 3 -1 2 OMIT 3 0 2 OMIT 3 0 13 OMIT 3 2 2 OMIT 4 -10 0 OMIT 4 -9 2 OMIT 4 -8 0 OMIT 4 -5 0 OMIT 4 -5 3 OMIT 4 -4 0 OMIT 4 -2 3 OMIT 4 0 3 OMIT 4 0 18 OMIT 4 1 12 OMIT 4 2 3 OMIT 4 4 0 OMIT 4 5 0 OMIT 4 5 3 OMIT 4 8 0 OMIT 4 15 7 OMIT 5 -9 2 OMIT 5 -8 2 OMIT 5 -7 2 OMIT 5 -6 4 OMIT 5 -5 2 OMIT 5 0 3 OMIT 5 5 2 OMIT 5 6 2 OMIT 5 7 2 OMIT 5 8 2 OMIT 5 9 2 OMIT 6 -8 0 OMIT 6 -8 3 OMIT 6 -6 3 OMIT 6 -3 2 OMIT 6 3 2 OMIT 6 4 3 OMIT 7 -3 2 OMIT 7 -3 3 OMIT 7 -1 4 OMIT 7 1 4 OMIT 7 3 2 OMIT 7 3 3 OMIT 8 -2 3 OMIT 8 0 3 OMIT 8 2 3 OMIT 8 3 3 OMIT 8 5 0 OMIT 9 -1 3 OMIT 10 -10 9 OMIT 11 -3 1 REM REM REM WGHT 0.010000 140.000000 BASF 0.47283 FVAR 0.16418 0.79786 S1 6 -0.103600 0.673750 -0.381652 11.00000 0.06811 0.07888 = 0.02279 -0.00467 0.01145 -0.01920 S2 6 0.776300 0.257249 1.060712 11.00000 0.08205 0.09104 = 0.03490 -0.00573 0.01699 0.02958 S3 6 -0.148157 0.852236 -0.470729 11.00000 0.09483 0.12441 = 0.05581 0.00922 0.03054 -0.01994 S4 6 0.022323 0.773280 -0.201275 11.00000 0.09478 0.09992 = 0.01514 -0.00235 0.02204 -0.01314 S5 6 0.644359 0.353122 0.873268 11.00000 0.08944 0.08506 = 0.02456 0.00012 0.01598 0.00860 S6 6 -0.277184 0.765782 -0.355996 11.00000 0.10247 0.09275 = 0.02783 0.00548 0.01375 -0.01398 S7 6 0.597317 0.170618 -0.209397 11.00000 0.08848 0.10057 = 0.06453 -0.00827 0.02400 0.02613 S8 6 0.471106 0.262564 -0.098500 11.00000 0.08726 0.09196 = 0.05191 0.00211 0.02454 0.01415 O1 5 0.751243 0.223482 0.490610 11.00000 0.03881 0.03026 = 0.04373 -0.00123 -0.00642 0.01382 O2 5 1.247838 -0.093166 0.520636 11.00000 0.05842 0.05037 = 0.03090 0.00037 0.01523 0.01936 O3 5 0.514898 0.302494 0.334359 11.00000 0.06918 0.04075 = 0.05315 -0.01077 0.01056 0.01300 O4 5 -0.160596 0.670134 0.168238 11.00000 0.02866 0.04645 = 0.04886 -0.00424 0.00924 -0.00370 O5 5 -0.014264 0.802451 0.209740 11.00000 0.04574 0.02361 = 0.02862 -0.00152 -0.00409 -0.01192 O6 5 -0.245953 0.722649 0.052025 11.00000 0.05109 0.03542 = 0.06219 0.01244 0.00331 -0.02655 O7 5 0.483172 1.119410 0.313247 11.00000 0.04332 0.03737 = 0.08515 -0.00575 -0.00510 -0.00597 O8 5 -0.647021 0.340313 -0.026960 11.00000 0.03932 0.03112 = 0.05708 -0.01795 0.00011 -0.01041 O9 5 0.104441 0.680239 0.259076 11.00000 0.03510 0.03309 = 0.06440 0.00420 0.00518 0.00720 O10 5 0.662019 0.168900 0.368419 11.00000 0.03077 0.06006 = 0.06127 -0.00235 -0.00668 0.00739 O11 5 0.581453 0.346082 0.430624 11.00000 0.04472 0.03465 = 0.04307 0.01397 0.01205 0.01407 O12 5 -0.746267 0.403825 -0.071512 11.00000 0.06055 0.04523 = 0.05723 -0.00501 0.01170 -0.00014 O13 5 0.018022 0.620549 0.211977 11.00000 0.01570 0.02047 = 0.05045 0.01447 0.00800 0.00718 O14 5 -0.076251 0.846562 0.122994 11.00000 0.04008 0.02540 = 0.04256 0.00196 0.00130 -0.01409 O15 5 0.393544 1.184977 0.276944 11.00000 0.05955 0.05460 = 0.08519 0.00974 0.01012 -0.00115 O16 5 1.145964 -0.158538 0.485125 11.00000 0.04209 0.05212 = 0.06053 -0.01276 0.01614 0.02095 N1 4 -0.051362 0.709542 -0.660389 11.00000 0.04041 0.04074 = 0.03653 0.00192 0.01387 0.00107 AFIX 66 N2 4 0.719764 0.310181 0.339864 11.00000 0.03742 0.02609 = 0.03347 0.00120 0.00580 0.00064 C64 1 0.768981 0.271410 0.318146 11.00000 0.05565 0.05304 = 0.04034 -0.00474 0.01585 0.00732 AFIX 43 H64 2 0.802305 0.247867 0.356694 11.00000 -1.20000 AFIX 65 C66 1 0.768391 0.267827 0.238814 11.00000 0.04986 0.04823 = 0.03218 -0.00120 0.01245 -0.00045 AFIX 43 H66 2 0.801320 0.241887 0.224284 11.00000 -1.20000 AFIX 65 C68 1 0.718584 0.303015 0.181200 11.00000 0.04509 0.04370 = 0.02181 -0.01230 0.00871 -0.00550 C70 1 0.669366 0.341786 0.202916 11.00000 0.04284 0.03328 = 0.02635 -0.00828 0.01355 -0.00288 AFIX 43 H70 2 0.636042 0.365328 0.164368 11.00000 -1.20000 AFIX 65 C72 1 0.669956 0.345369 0.282248 11.00000 0.04422 0.03320 = 0.02469 -0.00727 0.00879 -0.00480 AFIX 43 H72 2 0.637026 0.371310 0.296778 11.00000 -1.20000 AFIX 66 N3 4 0.545543 0.214062 0.216130 11.00000 0.03249 0.02770 = 0.02618 -0.00386 -0.00610 -0.00475 C89 1 0.492018 0.250220 0.163279 11.00000 0.04336 0.03962 = 0.02796 0.00033 0.00650 0.00022 AFIX 43 H89 2 0.458041 0.273181 0.181486 11.00000 -1.20000 AFIX 65 C45 1 0.489276 0.252061 0.083218 11.00000 0.04051 0.03912 = 0.03007 0.00219 0.00100 0.00202 AFIX 43 H45 2 0.453464 0.276253 0.047857 11.00000 -1.20000 AFIX 65 C91 1 0.540058 0.217744 0.056006 11.00000 0.04100 0.04089 = 0.03209 -0.00637 0.00639 -0.00669 C23 1 0.593583 0.181586 0.108856 11.00000 0.03846 0.03269 = 0.03392 -0.00186 0.00613 -0.00391 AFIX 43 H23 2 0.627560 0.158626 0.090649 11.00000 -1.20000 AFIX 65 C93 1 0.596327 0.179745 0.188918 11.00000 0.04174 0.03840 = 0.03421 -0.00319 0.01235 -0.00156 AFIX 43 H93 2 0.632139 0.155553 0.224278 11.00000 -1.20000 AFIX 0 N4 4 0.489992 0.250092 -0.248572 11.00000 0.04956 0.07585 = 0.04664 -0.00541 0.02126 0.00099 AFIX 66 N5 4 0.707898 0.309641 0.602301 11.00000 0.03619 0.04333 = 0.02436 -0.01089 0.01733 -0.00376 C102 1 0.651783 0.342366 0.624249 11.00000 0.03003 0.04247 = 0.03298 -0.00117 0.01035 0.00632 AFIX 43 H102 2 0.614916 0.364316 0.586085 11.00000 -1.20000 AFIX 65 C104 1 0.650770 0.342285 0.703240 11.00000 0.04099 0.05261 = 0.02720 -0.00301 0.00990 0.00658 AFIX 43 H104 2 0.613225 0.364180 0.717925 11.00000 -1.20000 AFIX 65 C106 1 0.705872 0.309479 0.760282 11.00000 0.05159 0.04596 = 0.02543 -0.00055 0.01250 0.00485 C108 1 0.761987 0.276754 0.738334 11.00000 0.05322 0.04251 = 0.03025 -0.00750 0.00928 0.00894 AFIX 43 H108 2 0.798854 0.254804 0.776499 11.00000 -1.20000 AFIX 65 C110 1 0.763001 0.276834 0.659344 11.00000 0.03920 0.03879 = 0.02385 -0.00633 0.01191 0.00451 AFIX 43 H110 2 0.800546 0.254939 0.644659 11.00000 -1.20000 AFIX 66 N6 4 -0.205253 0.810003 -0.045263 11.00000 0.03050 0.02540 = 0.01633 0.01153 0.00047 -0.00936 C26 1 -0.262354 0.777893 -0.101511 11.00000 0.04648 0.04666 = 0.02484 -0.01044 0.00154 -0.01027 AFIX 43 H26 2 -0.299488 0.756278 -0.085767 11.00000 -1.20000 AFIX 65 C28 1 -0.263955 0.778089 -0.181291 11.00000 0.04314 0.04951 = 0.03115 -0.00968 0.01129 -0.00758 AFIX 43 H28 2 -0.302160 0.756605 -0.218925 11.00000 -1.20000 AFIX 65 C30 1 -0.208455 0.810395 -0.204824 11.00000 0.04825 0.05294 = 0.03583 -0.00652 0.00947 -0.00469 C32 1 -0.151353 0.842505 -0.148576 11.00000 0.04256 0.04068 = 0.03072 -0.00092 0.01593 -0.00911 AFIX 43 H32 2 -0.114220 0.864120 -0.164321 11.00000 -1.20000 AFIX 65 C34 1 -0.149751 0.842310 -0.068796 11.00000 0.04215 0.03619 = 0.02566 0.00127 0.01523 -0.00995 AFIX 43 H34 2 -0.111547 0.863794 -0.031163 11.00000 -1.20000 AFIX 0 N7 4 0.753236 0.273147 0.898523 11.00000 0.07129 0.06166 = 0.03110 0.01346 0.02491 -0.00833 N8 4 -0.158832 0.843995 -0.319613 11.00000 0.06773 0.07007 = 0.03830 0.00227 0.01308 0.00520 AFIX 66 N9 4 0.528279 0.214572 -0.525534 11.00000 0.04656 0.05194 = 0.04192 0.00791 0.03388 -0.00809 C78 1 0.483062 0.254038 -0.499617 11.00000 0.04421 0.04972 = 0.04444 0.00408 0.02191 0.00238 AFIX 43 H78 2 0.450646 0.279315 -0.535937 11.00000 -1.20000 AFIX 65 C80 1 0.486295 0.255725 -0.419415 11.00000 0.05224 0.05609 = 0.04666 -0.00259 0.01314 -0.00140 AFIX 43 H80 2 0.456042 0.282130 -0.402075 11.00000 -1.20000 AFIX 65 C82 1 0.534745 0.217946 -0.365129 11.00000 0.05168 0.05823 = 0.04536 -0.00989 0.01018 0.00318 C84 1 0.579962 0.178480 -0.391045 11.00000 0.05675 0.05924 = 0.04186 -0.00669 0.00733 0.00824 AFIX 43 H84 2 0.612378 0.153204 -0.354725 11.00000 -1.20000 AFIX 65 C86 1 0.576730 0.176793 -0.471247 11.00000 0.04727 0.04973 = 0.04211 0.00052 0.01525 -0.00041 AFIX 43 H86 2 0.606983 0.150388 -0.488587 11.00000 -1.20000 AFIX 0 N10 4 0.013735 0.754692 -0.364633 11.00000 0.05325 0.04512 = 0.01713 -0.00016 0.00795 0.00153 N11 4 0.589500 0.181856 -0.062900 11.00000 0.06402 0.06970 = 0.04353 0.00832 0.01774 -0.00721 N12 4 -0.081880 0.684616 -0.223907 11.00000 0.06610 0.07101 = 0.02330 0.01105 0.02357 0.00894 N13 4 -0.266425 0.767367 -0.512355 11.00000 0.05126 0.08121 = 0.04580 0.01444 0.02542 0.00805 AFIX 66 N14 4 -0.029798 0.714933 0.075498 11.00000 0.03640 0.03909 = 0.01729 -0.00098 0.01343 0.00794 C54 1 -0.076528 0.677223 0.019850 11.00000 0.05178 0.05952 = 0.01773 -0.00801 0.02099 0.00714 AFIX 43 H54 2 -0.106918 0.650236 0.035885 11.00000 -1.20000 AFIX 65 C56 1 -0.077836 0.679847 -0.059764 11.00000 0.05095 0.05528 = 0.02924 0.00122 0.02168 -0.00097 AFIX 43 H56 2 -0.109102 0.654616 -0.096996 11.00000 -1.20000 AFIX 65 C58 1 -0.032415 0.720182 -0.083731 11.00000 0.05331 0.05562 = 0.03009 0.00246 0.01640 -0.00075 C60 1 0.014315 0.757892 -0.028084 11.00000 0.05712 0.05838 = 0.03548 0.00150 0.01413 -0.00673 AFIX 43 H60 2 0.044705 0.784879 -0.044120 11.00000 -1.20000 AFIX 65 C62 1 0.015624 0.755269 0.051530 11.00000 0.04158 0.05124 = 0.03437 0.00043 0.02300 0.00401 AFIX 43 H62 2 0.046890 0.780500 0.088762 11.00000 -1.20000 AFIX 66 N15 4 -0.224179 0.810880 0.211843 11.00000 0.06775 0.06806 = 0.04183 0.00879 0.03441 0.00500 C53 1 -0.172684 0.846549 0.267378 11.00000 0.06139 0.05485 = 0.04523 0.00134 0.02723 -0.00154 AFIX 43 H53 2 -0.141334 0.872522 0.250684 11.00000 -1.20000 AFIX 65 C107 1 -0.168044 0.843398 0.347865 11.00000 0.06194 0.06132 = 0.05098 -0.00199 0.02445 -0.00697 AFIX 43 H107 2 -0.133591 0.867263 0.385021 11.00000 -1.20000 AFIX 65 C27 1 -0.214900 0.804579 0.372816 11.00000 0.05921 0.06265 = 0.05114 0.01114 0.02232 -0.00581 C109 1 -0.266395 0.768910 0.317282 11.00000 0.06234 0.06759 = 0.05775 0.01024 0.02385 -0.00485 AFIX 43 H109 2 -0.297745 0.742937 0.333977 11.00000 -1.20000 AFIX 65 C55 1 -0.271035 0.772060 0.236795 11.00000 0.05523 0.06166 = 0.05072 0.00789 0.02251 0.00186 AFIX 43 H55 2 -0.305489 0.748195 0.199639 11.00000 -1.20000 AFIX 0 N16 4 0.666077 0.339502 1.034438 11.00000 0.06580 0.07137 = 0.03262 -0.00165 0.01681 0.00095 C1 1 0.004029 0.750714 -0.608891 11.00000 0.03394 0.03541 = 0.03764 -0.00167 0.02436 -0.00435 AFIX 43 H1 2 0.036368 0.773839 -0.628974 11.00000 -1.20000 AFIX 0 C4 1 0.006065 0.753632 -0.529753 11.00000 0.04386 0.04293 = 0.03320 -0.00044 0.00897 -0.00432 AFIX 43 H4 2 0.039321 0.779598 -0.495440 11.00000 -1.20000 AFIX 0 C6 1 -0.044974 0.715211 -0.499680 11.00000 0.03669 0.03995 = 0.02003 0.00138 0.00873 0.00355 AFIX 66 C7 1 -0.473165 0.510967 0.025419 11.00000 0.05321 0.05324 = 0.07480 0.00115 0.00551 -0.00276 C57 1 -0.554726 0.526932 -0.000851 11.00000 0.05103 0.04307 = 0.07610 0.00478 0.00902 0.00301 AFIX 43 H57 2 -0.568422 0.564475 -0.007107 11.00000 -1.20000 AFIX 65 C29 1 -0.615817 0.486784 -0.017772 11.00000 0.05209 0.04352 = 0.07502 0.00165 0.00279 0.00388 AFIX 43 H29 2 -0.670387 0.497466 -0.035349 11.00000 -1.20000 AFIX 65 C59 1 -0.595348 0.430672 -0.008423 11.00000 0.05129 0.03966 = 0.07032 0.00574 0.00615 -0.00307 C15 1 -0.513787 0.414706 0.017847 11.00000 0.05164 0.05006 = 0.07187 0.00568 0.00848 0.00349 AFIX 43 H15 2 -0.500092 0.377163 0.024103 11.00000 -1.20000 AFIX 65 C61 1 -0.452695 0.454853 0.034769 11.00000 0.05016 0.05090 = 0.07021 0.00518 0.00291 -0.00040 AFIX 43 H61 2 -0.398125 0.444171 0.052345 11.00000 -1.20000 AFIX 0 C8 1 -0.097476 0.683722 -0.561162 11.00000 0.03876 0.03501 = 0.02180 0.01072 -0.00060 -0.00395 AFIX 43 H8 2 -0.136813 0.661981 -0.549172 11.00000 -1.20000 AFIX 66 C10 1 0.043176 0.883356 0.188347 11.00000 0.04482 0.03380 = 0.04736 -0.00436 0.00536 -0.01058 C12 1 0.102286 0.886611 0.263138 11.00000 0.04916 0.03615 = 0.04881 -0.00308 0.00014 -0.00841 AFIX 43 H12 2 0.102288 0.861040 0.302980 11.00000 -1.20000 AFIX 65 C14 1 0.161392 0.928086 0.278381 11.00000 0.05997 0.04018 = 0.06004 0.00317 -0.00078 -0.01655 AFIX 43 H14 2 0.200940 0.930264 0.328421 11.00000 -1.20000 AFIX 65 C16 1 0.161389 0.966305 0.218834 11.00000 0.05583 0.04801 = 0.06408 0.00870 0.00273 -0.00935 C18 1 0.102279 0.963050 0.144043 11.00000 0.06112 0.05572 = 0.06342 0.01536 0.00703 -0.01576 AFIX 43 H18 2 0.102277 0.988622 0.104202 11.00000 -1.20000 AFIX 65 C20 1 0.043172 0.921576 0.128798 11.00000 0.05689 0.04982 = 0.05788 0.00942 0.00825 -0.01477 AFIX 43 H20 2 0.003624 0.919398 0.078758 11.00000 -1.20000 AFIX 0 C13 1 -0.004108 0.740927 -0.292400 11.00000 0.05453 0.05208 = 0.01680 -0.00451 0.00655 -0.00745 C19 1 0.539853 0.213635 -0.281366 11.00000 0.05925 0.07459 = 0.05051 -0.00599 0.02025 0.00109 C22 1 -0.225916 0.682259 0.114104 11.00000 0.03176 0.03123 = 0.04520 0.00130 0.00832 -0.00250 C24 1 0.732088 0.185127 0.436098 11.00000 0.02792 0.03861 = 0.04042 -0.00636 0.00415 0.00608 C25 1 0.671874 0.323831 0.961353 11.00000 0.06810 0.07053 = 0.03301 0.00460 0.02027 -0.00256 C31 1 0.506223 0.233867 -0.168870 11.00000 0.06156 0.07552 = 0.05078 0.00021 0.01995 0.00693 AFIX 66 C35 1 0.793721 0.139041 0.447636 11.00000 0.03551 0.03386 = 0.04605 -0.00375 0.00534 0.00324 C71 1 0.787166 0.099492 0.388066 11.00000 0.04548 0.04631 = 0.04714 -0.00805 0.00536 0.00800 AFIX 43 H71 2 0.743423 0.100724 0.340912 11.00000 -1.20000 AFIX 65 C9 1 0.845991 0.058102 0.398972 11.00000 0.05785 0.05726 = 0.05746 -0.01273 0.01549 0.01165 AFIX 43 H9 2 0.841605 0.031641 0.359115 11.00000 -1.20000 AFIX 65 C73 1 0.911371 0.056260 0.469448 11.00000 0.05650 0.05582 = 0.06305 -0.01553 0.00857 0.01400 C37 1 0.917927 0.095809 0.529018 11.00000 0.05083 0.04885 = 0.04537 -0.00622 0.00969 0.01356 AFIX 43 H37 2 0.961671 0.094576 0.576172 11.00000 -1.20000 AFIX 65 C75 1 0.859103 0.137200 0.518113 11.00000 0.04333 0.03893 = 0.04459 -0.00466 0.00769 0.00498 AFIX 43 H75 2 0.863489 0.163660 0.557970 11.00000 -1.20000 AFIX 0 C36 1 -0.238199 0.786085 -0.429297 11.00000 0.06515 0.07671 = 0.04354 0.01236 0.01763 -0.00095 C38 1 -0.209970 0.804097 -0.543326 11.00000 0.07869 0.10038 = 0.05664 0.01106 0.02942 0.00102 AFIX 66 C40 1 0.147814 0.588206 0.256484 11.00000 0.03752 0.03186 = 0.04845 -0.00546 0.00285 0.01151 C42 1 0.131261 0.536544 0.219222 11.00000 0.04690 0.04212 = 0.07075 -0.01090 0.00732 0.00531 AFIX 43 H42 2 0.079575 0.528992 0.184050 11.00000 -1.20000 AFIX 65 C44 1 0.191958 0.496169 0.234528 11.00000 0.05451 0.04893 = 0.07901 -0.00904 0.01077 0.01002 AFIX 43 H44 2 0.180882 0.461603 0.209596 11.00000 -1.20000 AFIX 65 C46 1 0.269208 0.507455 0.287096 11.00000 0.05737 0.04799 = 0.07819 -0.00495 0.00556 0.00953 C48 1 0.285762 0.559116 0.324360 11.00000 0.04798 0.05018 = 0.07307 -0.00279 0.00698 0.01303 AFIX 43 H48 2 0.337448 0.566667 0.359532 11.00000 -1.20000 AFIX 65 C50 1 0.225066 0.599492 0.309054 11.00000 0.03786 0.04174 = 0.05408 0.00195 0.00737 0.00960 AFIX 43 H50 2 0.236142 0.634057 0.333986 11.00000 -1.20000 AFIX 66 C47 1 0.459261 0.382518 0.351189 11.00000 0.05221 0.05369 = 0.06605 -0.00178 0.00700 0.01231 C95 1 0.403826 0.384540 0.274267 11.00000 0.06474 0.05761 = 0.07531 -0.00299 -0.00091 0.01249 AFIX 43 H95 2 0.407177 0.358721 0.235876 11.00000 -1.20000 AFIX 65 C3 1 0.343381 0.425153 0.254726 11.00000 0.06051 0.06099 = 0.07545 -0.00454 0.00450 0.01271 AFIX 43 H3 2 0.306291 0.426506 0.203260 11.00000 -1.20000 AFIX 65 C97 1 0.338371 0.463742 0.312106 11.00000 0.06224 0.05710 = 0.07582 -0.00432 0.00417 0.01216 C49 1 0.393806 0.461720 0.389028 11.00000 0.06275 0.06351 = 0.07601 -0.00505 0.00633 0.01683 AFIX 43 H49 2 0.390454 0.487539 0.427418 11.00000 -1.20000 AFIX 65 C99 1 0.454251 0.421108 0.408570 11.00000 0.06168 0.05856 = 0.07796 -0.00613 0.00661 0.01545 AFIX 43 H99 2 0.491341 0.419755 0.460036 11.00000 -1.20000 AFIX 0 C51 1 0.713917 0.302093 1.095087 11.00000 0.06482 0.07054 = 0.03690 -0.00177 0.01287 0.01772 C52 1 -0.057975 0.697986 -0.292885 11.00000 0.05432 0.05868 = 0.01746 0.00523 0.00876 -0.00562 AFIX 66 C63 1 -0.288116 0.635428 0.080761 11.00000 0.03274 0.03288 = 0.04781 -0.00439 0.00852 0.00172 C2 1 -0.351258 0.636513 0.008501 11.00000 0.05255 0.04269 = 0.05578 -0.00775 0.00082 -0.00527 AFIX 43 H2 2 -0.352983 0.664341 -0.028882 11.00000 -1.20000 AFIX 65 C65 1 -0.411823 0.596006 -0.007886 11.00000 0.06142 0.05365 = 0.06588 -0.00207 -0.00065 -0.01031 AFIX 43 H65 2 -0.454069 0.596732 -0.056233 11.00000 -1.20000 AFIX 65 C33 1 -0.409246 0.554414 0.047986 11.00000 0.04994 0.04625 = 0.06348 -0.00579 0.00544 -0.00218 C67 1 -0.346105 0.553329 0.120247 11.00000 0.05065 0.04415 = 0.05835 -0.00416 0.00620 -0.00530 AFIX 43 H67 2 -0.344381 0.525501 0.157629 11.00000 -1.20000 AFIX 65 C17 1 -0.285539 0.593835 0.136635 11.00000 0.04849 0.03672 = 0.05834 -0.00315 0.00379 -0.00691 AFIX 43 H17 2 -0.243293 0.593109 0.184982 11.00000 -1.20000 AFIX 0 C69 1 -0.032176 0.721539 -0.163916 11.00000 0.05813 0.06616 = 0.02890 -0.00063 0.02083 0.00642 C74 1 0.526474 0.341538 0.363052 11.00000 0.04801 0.03650 = 0.05510 -0.00452 0.00576 0.00801 C76 1 0.540394 0.216547 -0.027025 11.00000 0.05541 0.06098 = 0.04089 0.00227 0.01323 -0.00381 AFIX 66 C77 1 0.978597 0.012514 0.476839 11.00000 0.05922 0.05674 = 0.07410 -0.01527 0.00881 0.01189 C39 1 1.060525 0.027465 0.498980 11.00000 0.06029 0.05544 = 0.07676 -0.01075 0.00892 0.01459 AFIX 43 H39 2 1.075716 0.064414 0.510666 11.00000 -1.20000 AFIX 65 C79 1 1.119749 -0.012810 0.503655 11.00000 0.05735 0.04843 = 0.07219 -0.00703 0.01274 0.01258 AFIX 43 H79 2 1.174564 -0.002806 0.518468 11.00000 -1.20000 AFIX 65 C5 1 1.097045 -0.068035 0.486189 11.00000 0.05732 0.05140 = 0.06767 -0.01054 0.01169 0.01309 C81 1 1.015117 -0.082987 0.464048 11.00000 0.06018 0.05779 = 0.07530 -0.01125 0.00547 0.00823 AFIX 43 H81 2 0.999927 -0.119937 0.452362 11.00000 -1.20000 AFIX 65 C41 1 0.955893 -0.042713 0.459373 11.00000 0.06244 0.06224 = 0.07609 -0.01876 0.00254 0.01058 AFIX 43 H41 2 0.901078 -0.052717 0.444559 11.00000 -1.20000 AFIX 66 C83 1 0.226285 1.011676 0.236258 11.00000 0.05673 0.05305 = 0.07431 0.00558 0.00545 -0.01367 C21 1 0.306758 0.996410 0.274873 11.00000 0.05790 0.05608 = 0.07901 0.00968 0.00418 -0.00819 AFIX 43 H21 2 0.319688 0.959348 0.288284 11.00000 -1.20000 AFIX 65 C85 1 0.367906 1.036537 0.293443 11.00000 0.05229 0.05501 = 0.06869 0.00669 -0.00367 -0.00401 AFIX 43 H85 2 0.421747 1.026323 0.319279 11.00000 -1.20000 AFIX 65 C43 1 0.348581 1.091931 0.273399 11.00000 0.05111 0.05415 = 0.07180 0.00414 -0.00420 -0.00307 C87 1 0.268109 1.107198 0.234784 11.00000 0.05007 0.05523 = 0.07212 0.01035 0.00075 -0.00881 AFIX 43 H87 2 0.255179 1.144260 0.221373 11.00000 -1.20000 AFIX 65 C11 1 0.206960 1.067071 0.216213 11.00000 0.05400 0.05553 = 0.07188 0.00936 0.00103 -0.00937 AFIX 43 H11 2 0.153119 1.077285 0.190377 11.00000 -1.20000 AFIX 0 C88 1 1.164948 -0.109169 0.497742 11.00000 0.05800 0.05004 = 0.05447 -0.01350 0.02283 0.01332 C90 1 -0.207346 0.809015 -0.285523 11.00000 0.06126 0.06325 = 0.03839 0.00056 0.01482 -0.00296 C92 1 -0.021401 0.843031 0.181319 11.00000 0.03231 0.02976 = 0.03905 0.00229 0.00240 -0.00653 C94 1 0.415040 1.136367 0.287611 11.00000 0.04790 0.05062 = 0.07610 0.00136 -0.00064 0.00091 C96 1 0.083310 0.634250 0.236702 11.00000 0.02928 0.03116 = 0.05065 0.00003 0.00688 0.00452 C98 1 0.730729 0.284642 0.968311 11.00000 0.07294 0.06864 = 0.03782 0.00538 0.02359 0.00653 C100 1 -0.660154 0.390624 -0.033884 11.00000 0.05267 0.03977 = 0.05984 0.00013 0.00564 -0.00709 C101 1 0.703720 0.308556 0.837234 11.00000 0.06644 0.06247 = 0.02868 0.00547 0.01997 -0.00575 C103 1 0.562771 0.194039 -0.140964 11.00000 0.07086 0.07934 = 0.05126 -0.00059 0.01802 0.00334 C105 1 -0.177387 0.826903 -0.398135 11.00000 0.07372 0.08410 = 0.04818 0.00512 0.02086 0.00148 C111 1 -0.094152 0.683098 -0.639327 11.00000 0.03879 0.03854 = 0.03231 0.00571 0.00289 -0.00872 AFIX 43 H111 2 -0.129386 0.659428 -0.676151 11.00000 -1.20000 AFIX 0 C112 1 -0.039264 0.715774 -0.422122 11.00000 0.04960 0.04912 = 0.01884 0.00008 0.00770 -0.00035 PART 1 CD1 3 -0.035018 0.715028 0.208175 21.00000 0.02560 0.02437 = 0.00310 -0.00077 0.00452 0.00097 CD4 3 -0.211415 0.820064 0.082191 21.00000 0.02349 0.02411 = 0.01104 0.00056 0.00018 -0.00011 CD6 3 0.538344 0.214304 0.343141 21.00000 0.02761 0.02690 = 0.01851 -0.00338 0.00260 -0.00222 CD8 3 0.714366 0.318762 0.468823 21.00000 0.02637 0.02710 = 0.01384 -0.00095 0.00225 0.00175 PART 2 CD2 3 -0.040273 0.713447 0.164441 -21.00000 0.02560 0.02437 = 0.00310 -0.00077 0.00452 0.00097 CD3 3 0.532851 0.216435 0.262554 -21.00000 0.02761 0.02690 = 0.01851 -0.00338 0.00260 -0.00222 CD5 3 -0.216157 0.818582 0.037083 -21.00000 0.02349 0.02411 = 0.01104 0.00056 0.00018 -0.00011 CD7 3 0.709367 0.321361 0.385766 -21.00000 0.02277 0.01709 = 0.05016 -0.00295 0.00525 0.00646 HKLF 4 REM p21m_a.res in P2(1) REM wR2 = 0.2267, GooF = S = 0.889, Restrained GooF = 0.906 for all data REM R1 = 0.0885 for 12271 Fo > 4sig(Fo) and 0.1289 for all 19216 data REM 1245 parameters refined using 2554 restraints END WGHT 0.1116 30.5377 REM Highest difference peak 1.712, deepest hole -1.487, 1-sigma level 0.165 Q1 1 0.5353 0.2131 0.2944 11.00000 0.05 1.71 Q2 1 0.5264 0.2173 0.2349 11.00000 0.05 1.71 Q3 1 0.4757 0.2808 -0.3330 11.00000 0.05 1.35 Q4 1 0.7804 0.2622 0.8468 11.00000 0.05 1.35 Q5 1 0.7189 0.3191 0.4337 11.00000 0.05 1.30 Q6 1 0.5214 0.2310 0.3459 11.00000 0.05 1.18 Q7 1 -0.2229 0.8169 -0.0365 11.00000 0.05 1.14 Q8 1 -0.2777 0.7519 -0.5407 11.00000 0.05 1.05 Q9 1 0.6017 0.1595 -0.0722 11.00000 0.05 1.00 Q10 1 -0.0470 0.7197 0.0853 11.00000 0.05 0.95 Q11 1 0.6963 0.3211 0.3541 11.00000 0.05 0.94 Q12 1 -0.2238 0.8142 -0.0006 11.00000 0.05 0.93 Q13 1 0.0410 0.7631 -0.3950 11.00000 0.05 0.91 Q14 1 -0.0447 0.7328 0.1381 11.00000 0.05 0.88 Q15 1 0.1427 0.8252 0.3508 11.00000 0.05 0.88 Q16 1 -0.3979 0.7123 -0.0310 11.00000 0.05 0.84 Q17 1 0.3605 1.1011 0.2220 11.00000 0.05 0.83 Q18 1 0.7335 0.3272 0.3783 11.00000 0.05 0.81 Q19 1 0.4738 0.2756 -0.2471 11.00000 0.05 0.80 Q20 1 0.0352 0.7662 -0.3442 11.00000 0.05 0.79 Q21 1 0.4616 0.4013 0.3642 11.00000 0.05 0.77 Q22 1 0.7512 0.2300 0.4123 11.00000 0.05 0.76 Q23 1 0.7946 0.2699 0.9185 11.00000 0.05 0.76 Q24 1 -0.7421 0.4107 -0.0081 11.00000 0.05 0.76 Q25 1 -0.0230 0.9222 0.2101 11.00000 0.05 0.75 Q26 1 0.6763 0.3429 0.7785 11.00000 0.05 0.75 Q27 1 1.2527 -0.0892 0.5851 11.00000 0.05 0.75 Q28 1 0.0373 0.7710 -0.4405 11.00000 0.05 0.75 Q29 1 -0.2589 0.7293 -0.0016 11.00000 0.05 0.75 Q30 1 0.6446 0.3673 1.0230 11.00000 0.05 0.74 Q31 1 -0.6113 0.4296 0.0283 11.00000 0.05 0.74 Q32 1 0.6425 0.3578 0.9558 11.00000 0.05 0.74 Q33 1 1.3056 -0.0881 0.5361 11.00000 0.05 0.73 Q34 1 0.0058 0.7568 -0.6531 11.00000 0.05 0.73 Q35 1 -0.0405 0.8914 0.2088 11.00000 0.05 0.72 Q36 1 -0.1179 0.6780 -0.2435 11.00000 0.05 0.71 Q37 1 0.5468 0.2128 0.1276 11.00000 0.05 0.70 Q38 1 -0.2789 0.7785 0.1148 11.00000 0.05 0.69 Q39 1 0.5966 0.1769 -0.1603 11.00000 0.05 0.69 Q40 1 -0.1553 0.8604 -0.4159 11.00000 0.05 0.69 Q41 1 0.7760 0.2616 0.9093 11.00000 0.05 0.68 Q42 1 0.4806 1.1219 0.3492 11.00000 0.05 0.68 Q43 1 0.0023 0.5798 0.1941 11.00000 0.05 0.67 Q44 1 0.1414 0.6129 0.3370 11.00000 0.05 0.67 Q45 1 -0.2294 0.8187 0.3766 11.00000 0.05 0.67 Q46 1 -0.0875 0.6589 -0.2676 11.00000 0.05 0.67 Q47 1 0.1059 0.9484 0.2813 11.00000 0.05 0.67 Q48 1 0.8990 0.2179 0.6120 11.00000 0.05 0.66 Q49 1 0.4186 0.3805 0.1857 11.00000 0.05 0.66 Q50 1 -0.1330 0.8600 -0.3583 11.00000 0.05 0.65 Q51 1 0.5188 0.3091 0.2361 11.00000 0.05 0.65 Q52 1 0.0148 0.6252 0.1842 11.00000 0.05 0.64 Q53 1 -0.2780 0.7322 0.0701 11.00000 0.05 0.64 Q54 1 -0.1575 0.8746 -0.3188 11.00000 0.05 0.64 Q55 1 0.7473 0.2851 0.6501 11.00000 0.05 0.63 Q56 1 -0.1915 0.8835 -0.4865 11.00000 0.05 0.63 Q57 1 0.7585 0.2804 0.6133 11.00000 0.05 0.63 Q58 1 -0.0395 0.7153 0.0269 11.00000 0.05 0.63 Q59 1 0.5581 0.2001 -0.2608 11.00000 0.05 0.62 Q60 1 -0.0394 0.6979 0.1349 11.00000 0.05 0.62 Q61 1 0.4858 1.1239 0.2514 11.00000 0.05 0.62 Q62 1 0.7165 0.3224 0.2496 11.00000 0.05 0.62 Q63 1 0.0050 0.6232 0.2344 11.00000 0.05 0.62 Q64 1 0.5413 0.1811 -0.0014 11.00000 0.05 0.61 Q65 1 -0.5650 0.5255 -0.0433 11.00000 0.05 0.61 Q66 1 -0.3743 0.6823 0.0835 11.00000 0.05 0.61 Q67 1 0.7353 0.2938 0.5420 11.00000 0.05 0.61 Q68 1 -0.2850 0.6454 0.1165 11.00000 0.05 0.61 Q69 1 -0.5232 0.3510 -0.0366 11.00000 0.05 0.61 Q70 1 -0.0379 0.5909 0.1658 11.00000 0.05 0.60 Q71 1 -0.0400 0.9309 0.0781 11.00000 0.05 0.60 Q72 1 0.4774 0.3070 0.3577 11.00000 0.05 0.59 Q73 1 -0.2181 0.7912 0.3310 11.00000 0.05 0.59 Q74 1 -0.1793 0.8278 -0.5203 11.00000 0.05 0.59 Q75 1 -0.2944 0.6385 0.0979 11.00000 0.05 0.59 ; _shelx_res_checksum 8338 _shelx_fab_file ; -20 0 2 -3.0822 0.0070 -20 0 3 -0.1664 1.3414 -20 0 4 0.1341 6.6536 -20 0 5 1.3721 -0.6772 -20 0 6 -6.8827 -0.0624 -20 0 7 -2.1243 -0.5611 -20 0 8 7.4621 1.0571 -20 0 9 7.9315 -0.7375 -20 0 10 -4.3359 0.7645 -20 1 2 -0.9646 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5.7455 14 17 2 2.4648 -6.3245 14 17 3 -5.5042 -3.0578 14 17 4 -2.4067 0.1465 14 18 0 -4.2586 -0.4749 14 18 1 -9.2231 -3.1309 14 18 2 2.0497 -0.5659 14 19 0 14.4087 -3.3436 14 19 1 -1.1218 2.2539 15 0 0 2.8117 -0.5615 15 0 1 -3.5514 -0.2635 15 0 2 5.0762 -2.0095 15 0 3 4.8137 -8.5534 15 0 4 -14.3982 1.7617 15 0 5 -13.0171 -0.7845 15 0 6 1.5938 2.2969 15 0 7 -0.9128 -0.1169 15 0 8 5.2268 0.6281 15 1 0 0.9233 -8.8500 15 1 1 0.8749 -23.5853 15 1 2 -7.8521 14.4836 15 1 3 1.7623 0.9586 15 1 4 2.6333 11.2413 15 1 5 -0.1946 14.6048 15 1 6 -8.5495 -8.2978 15 1 7 -5.3763 0.8279 15 1 8 0.3303 -1.9726 15 2 0 -3.0084 -8.7299 15 2 1 -0.1728 3.0544 15 2 2 0.9628 -0.9705 15 2 3 11.5744 -36.6975 15 2 4 -3.8055 12.0002 15 2 5 8.0207 -7.0178 15 2 6 5.1219 -2.6208 15 2 7 0.2849 0.2901 15 2 8 -2.0126 -1.8422 15 3 0 -0.9517 6.8690 15 3 1 -1.8823 -38.2776 15 3 2 -12.1193 7.9169 15 3 3 9.0788 5.0492 15 3 4 -7.4043 4.0718 15 3 5 -5.1544 19.8084 15 3 6 -12.5879 -5.2833 15 3 7 -3.7237 1.0540 15 3 8 -1.4050 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3.6153 3.1626 15 9 2 -1.8012 -2.9147 15 9 3 8.5067 7.3567 15 9 4 -11.7690 -5.9587 15 9 5 -5.4857 0.6661 15 9 6 3.6735 -11.4027 15 9 7 7.0763 -0.4818 15 10 0 -5.0090 -0.3019 15 10 1 -15.1933 -5.1421 15 10 2 7.3332 -4.0381 15 10 3 9.6911 -1.3397 15 10 4 1.2228 4.3115 15 10 5 6.7984 8.2828 15 10 6 2.4878 0.0112 15 11 0 4.2505 0.9079 15 11 1 10.2580 3.6302 15 11 2 -5.5440 0.1759 15 11 3 2.0395 -1.0469 15 11 4 -8.3719 -2.8974 15 11 5 -13.0971 3.8899 15 11 6 5.7647 -9.5161 15 12 0 -3.4838 2.7634 15 12 1 -15.7886 -22.4393 15 12 2 -0.7647 -3.6893 15 12 3 0.5181 -0.9891 15 12 4 -1.5436 -2.1937 15 12 5 3.0770 -7.5753 15 13 0 1.2709 -6.1365 15 13 1 4.6813 4.1405 15 13 2 -5.0942 2.9322 15 13 3 -3.0173 -6.7963 15 13 4 3.7436 2.4800 15 13 5 -0.3352 0.5705 15 14 0 -5.0680 1.3988 15 14 1 -0.8493 -10.5879 15 14 2 4.6830 -2.5456 15 14 3 12.0123 -1.5470 15 14 4 -3.7197 -1.6040 15 15 0 5.7619 -3.8490 15 15 1 -0.0184 6.6433 15 15 2 0.0558 2.1313 15 15 3 2.3201 -8.0805 15 16 0 -5.9929 2.6593 15 16 1 -0.2735 3.5587 15 16 2 6.6643 -0.7482 15 16 3 13.3410 1.9390 15 17 0 7.0411 0.0185 15 17 1 3.2826 6.3817 15 18 0 0.1633 -0.8830 16 0 0 -3.0510 7.5928 16 0 1 1.7612 -0.5229 16 0 2 -7.8154 -0.2347 16 0 3 7.9063 -2.3697 16 0 4 6.2016 -3.4801 16 0 5 0.7081 1.0693 16 0 6 11.5808 -0.3107 16 0 7 0.1089 -2.1250 16 1 0 13.8061 -2.2313 16 1 1 -3.8456 6.0083 16 1 2 1.5996 -0.4419 16 1 3 -1.9205 0.8016 16 1 4 -9.0586 3.1215 16 1 5 -7.3351 10.9364 16 1 6 -1.3840 5.5433 16 1 7 0.8089 2.2956 16 2 0 2.8744 10.6858 16 2 1 -1.1143 4.5421 16 2 2 -8.5904 -3.9722 16 2 3 12.3880 -12.9271 16 2 4 8.8482 -20.8790 16 2 5 -0.9586 2.9172 16 2 6 10.7141 3.6801 16 2 7 1.2176 -0.2802 16 3 0 16.6051 5.7522 16 3 1 -10.4353 5.9234 16 3 2 2.7331 -30.3904 16 3 3 4.8906 5.5046 16 3 4 -7.4052 -3.5433 16 3 5 -20.4976 3.1838 16 3 6 -2.5377 1.6146 16 3 7 -1.7381 1.6927 16 4 0 1.4447 25.3145 16 4 1 0.0301 5.3767 16 4 2 -5.8675 -7.9302 16 4 3 1.5751 -5.5726 16 4 4 0.0160 -1.5322 16 4 5 -3.0698 3.4498 16 4 6 11.2171 3.8128 16 4 7 0.7302 -3.3890 16 5 0 3.2460 1.5745 16 5 1 -10.0990 0.8816 16 5 2 -2.8403 -25.5458 16 5 3 12.3099 1.2754 16 5 4 1.5831 4.6901 16 5 5 -13.8914 -8.7446 16 5 6 0.0873 -8.2311 16 6 0 -6.1682 12.3411 16 6 1 -0.3864 0.1359 16 6 2 -1.1988 -4.5591 16 6 3 -8.6317 -10.9125 16 6 4 -8.4158 7.8976 16 6 5 1.6791 1.1256 16 6 6 9.9249 7.9259 16 7 0 4.5950 -0.7450 16 7 1 -5.2856 -2.4212 16 7 2 -4.3941 -4.6541 16 7 3 5.7253 -2.7110 16 7 4 -0.8661 0.8740 16 7 5 -0.3278 -7.8418 16 7 6 3.5227 -6.5604 16 8 0 -0.1194 -4.8733 16 8 1 -3.0680 -5.0875 16 8 2 0.0710 -0.3176 16 8 3 2.4455 -14.6553 16 8 4 0.7372 1.9355 16 8 5 5.8284 3.3873 16 8 6 4.6489 5.7804 16 9 0 5.4724 -2.3608 16 9 1 2.8637 -2.0173 16 9 2 2.8567 1.1625 16 9 3 2.0923 1.5276 16 9 4 1.7741 -5.2052 16 9 5 0.2414 -5.1977 16 10 0 1.4872 0.9021 16 10 1 1.0917 -1.2214 16 10 2 -0.0470 -3.1821 16 10 3 3.0061 -6.1354 16 10 4 2.4676 2.3562 16 10 5 4.1894 1.6494 16 11 0 -1.2330 -8.6543 16 11 1 6.0424 -1.2594 16 11 2 1.3508 2.7874 16 11 3 4.0831 6.0401 16 11 4 0.2478 -0.9445 16 12 0 0.8505 -1.6147 16 12 1 -1.2751 2.5806 16 12 2 -0.0103 -3.6167 16 12 3 -4.0313 -0.6678 16 12 4 -2.5667 4.0242 16 13 0 -1.8831 -11.5995 16 13 1 -0.6033 -2.5209 16 13 2 -4.3994 2.3521 16 13 3 3.6098 4.5985 16 14 0 2.2900 -8.0761 16 14 1 -5.5432 1.6733 16 14 2 -1.8998 -0.5958 16 15 0 2.6174 -4.8007 16 15 1 2.0383 -2.7095 16 16 0 -1.5857 -6.1425 17 0 0 5.1731 0.8206 17 0 1 -10.6715 9.7937 17 0 2 3.7321 -0.7893 17 0 3 -5.0071 0.3901 17 0 4 -3.3662 -0.9754 17 0 5 -0.7291 0.7352 17 1 0 0.0508 -1.7128 17 1 1 7.4043 -3.8303 17 1 2 -3.0994 2.7727 17 1 3 0.1628 -4.7234 17 1 4 2.9770 3.3943 17 1 5 2.1777 3.7498 17 2 0 3.1256 -2.8778 17 2 1 -6.1507 13.8829 17 2 2 -0.3945 -2.2080 17 2 3 -8.7605 0.1722 17 2 4 -0.8097 -0.2611 17 2 5 -2.4260 -2.8915 17 3 0 0.3506 -4.8594 17 3 1 8.5573 1.2629 17 3 2 -3.0995 -3.2939 17 3 3 2.9691 -16.7804 17 3 4 10.8482 4.4534 17 3 5 4.2472 1.3477 17 4 0 0.2789 -1.2854 17 4 1 -2.8493 6.7437 17 4 2 -2.4311 1.8253 17 4 3 -8.2436 -1.5891 17 4 4 -9.7501 0.4322 17 4 5 -4.5516 -1.8949 17 5 0 5.7541 -3.8336 17 5 1 -0.1021 0.3916 17 5 2 -2.0155 1.8990 17 5 3 1.2784 -9.7757 17 5 4 9.8877 5.4231 17 5 5 3.1364 -0.4196 17 6 0 0.2035 0.3853 17 6 1 -3.5749 -2.3076 17 6 2 -0.4564 2.0704 17 6 3 -5.4920 -0.4352 17 6 4 -14.4799 -7.7314 17 7 0 7.9105 -0.9059 17 7 1 -7.7724 -2.4074 17 7 2 -4.2722 4.1938 17 7 3 -2.7270 0.7631 17 7 4 0.2492 0.6096 17 8 0 0.6451 1.1557 17 8 1 3.2258 -4.9521 17 8 2 -3.2435 2.2841 17 8 3 -6.3973 -2.5758 17 8 4 -4.0314 -7.8668 17 9 0 4.9770 -2.6952 17 9 1 -8.6588 -6.6637 17 9 2 -0.8474 -2.6490 17 9 3 1.2079 -0.3557 17 10 0 2.8332 4.1588 17 10 1 8.3948 -4.1355 17 10 2 -5.0024 3.0473 17 10 3 -2.1943 -3.1074 17 11 0 6.9278 -1.2341 17 11 1 -2.4928 -8.3051 17 11 2 2.4452 -3.9785 17 12 0 2.5307 5.8925 17 12 1 3.3938 -3.4322 17 12 2 -2.1170 0.6957 17 13 0 7.2580 0.4396 17 13 1 1.5022 -3.7675 17 14 0 -4.2872 3.6006 18 0 0 -10.9960 -0.1011 18 0 1 0.9445 1.0990 18 0 2 -10.9414 4.8096 18 0 3 14.7448 -0.2841 18 1 0 -2.9474 8.1345 18 1 1 0.4339 0.4119 18 1 2 0.7455 -0.4237 18 1 3 0.3081 1.1944 18 2 0 -4.8928 -0.6405 18 2 1 -0.3218 8.9197 18 2 2 -7.0273 7.1833 18 2 3 6.8631 -6.0013 18 3 0 -1.0212 4.1161 18 3 1 -1.5048 -1.2034 18 3 2 -0.3670 -3.3598 18 3 3 7.0882 0.6759 18 4 0 0.4072 0.4177 18 4 1 -0.8526 4.7972 18 4 2 -1.6087 0.4384 18 4 3 -0.5442 -3.2216 18 5 0 1.2028 6.5512 18 5 1 -2.3214 -4.4289 18 5 2 0.6321 -1.6040 18 5 3 5.8735 6.4162 18 6 0 0.2958 -0.2276 18 6 1 2.3522 0.4564 18 6 2 0.7812 -3.0372 18 7 0 -4.3440 5.2363 18 7 1 0.1754 -8.4663 18 7 2 0.5153 0.8890 18 8 0 -2.5697 4.2378 18 8 1 2.6627 3.0160 18 8 2 2.4787 -0.2655 18 9 0 -4.4949 -0.0563 18 9 1 1.6028 -6.3780 18 10 0 -5.7036 4.2977 18 11 0 -1.3742 1.3882 19 0 0 -3.8734 -0.0480 19 0 1 5.2446 -0.1712 19 1 0 2.6677 7.2708 19 1 1 -3.0853 13.2534 19 2 0 -1.8293 -2.7486 19 2 1 3.7172 1.9882 19 3 0 3.0347 11.0892 19 3 1 -3.5777 9.7171 19 4 0 -0.9962 -1.1974 19 5 0 -0.0684 7.0264 19 6 0 -1.2693 0.8068 0 0 0 0.0 0.0 ; _shelx_fab_checksum 14069 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 S1 S -0.1036(4) 0.6738(3) -0.3817(3) 0.0572(16) Uani 1 1 d D U . . . S2 S 0.7763(5) 0.2572(4) 1.0607(4) 0.0696(19) Uani 1 1 d D U . . . S3 S -0.1482(5) 0.8522(4) -0.4707(5) 0.090(2) Uani 1 1 d D U . . . S4 S 0.0223(5) 0.7733(4) -0.2013(3) 0.0688(19) Uani 1 1 d D U . . . S5 S 0.6444(4) 0.3531(3) 0.8733(3) 0.0667(18) Uani 1 1 d D U . . . S6 S -0.2772(5) 0.7658(4) -0.3560(4) 0.076(2) Uani 1 1 d D U . . . S7 S 0.5973(5) 0.1706(4) -0.2094(5) 0.084(2) Uani 1 1 d D U . . . S8 S 0.4711(5) 0.2626(4) -0.0985(4) 0.076(2) Uani 1 1 d D U . . . O1 O 0.7512(8) 0.2235(6) 0.4906(8) 0.042(3) Uani 1 1 d . U . . . O2 O 1.2478(9) -0.0932(6) 0.5206(8) 0.046(3) Uani 1 1 d . U . . . O3 O 0.5149(10) 0.3025(7) 0.3344(10) 0.056(4) Uani 1 1 d . U . . . O4 O -0.1606(8) 0.6701(6) 0.1682(9) 0.042(3) Uani 1 1 d . U . . . O5 O -0.0143(9) 0.8025(5) 0.2097(8) 0.036(3) Uani 1 1 d . U . . . O6 O -0.2460(9) 0.7226(6) 0.0520(10) 0.053(3) Uani 1 1 d . U . . . O7 O 0.4832(9) 1.1194(6) 0.3132(12) 0.061(4) Uani 1 1 d . U . . . O8 O -0.6470(8) 0.3403(6) -0.0270(9) 0.046(3) Uani 1 1 d . U . . . O9 O 0.1044(8) 0.6802(6) 0.2591(10) 0.047(3) Uani 1 1 d . U . . . O10 O 0.6620(8) 0.1689(7) 0.3684(10) 0.056(4) Uani 1 1 d . U . . . O11 O 0.5815(8) 0.3461(6) 0.4306(9) 0.041(3) Uani 1 1 d . U . . . O12 O -0.7463(10) 0.4038(7) -0.0715(10) 0.056(4) Uani 1 1 d . U . . . O13 O 0.0180(7) 0.6205(5) 0.2120(8) 0.029(3) Uani 1 1 d . U . . . O14 O -0.0763(8) 0.8466(5) 0.1230(8) 0.039(3) Uani 1 1 d . U . . . O15 O 0.3935(11) 1.1850(7) 0.2769(12) 0.069(4) Uani 1 1 d . U . . . O16 O 1.1460(9) -0.1585(6) 0.4851(10) 0.052(3) Uani 1 1 d . U . . . N1 N -0.0514(10) 0.7095(8) -0.6604(10) 0.039(3) Uani 1 1 d . U . . . N2 N 0.7198(7) 0.3102(5) 0.3399(5) 0.034(3) Uani 1 1 d G U . . . C64 C 0.7690(7) 0.2714(5) 0.3181(6) 0.049(4) Uani 1 1 d DG U . A . H64 H 0.802305 0.247867 0.356694 0.059 Uiso 1 1 calc R U . . . C66 C 0.7684(8) 0.2678(5) 0.2388(7) 0.043(4) Uani 1 1 d G U . A . H66 H 0.801320 0.241887 0.224284 0.052 Uiso 1 1 calc R U . . . C68 C 0.7186(8) 0.3030(5) 0.1812(5) 0.037(4) Uani 1 1 d G U . A . C70 C 0.6694(7) 0.3418(5) 0.2029(5) 0.034(3) Uani 1 1 d G U . A . H70 H 0.636042 0.365328 0.164368 0.040 Uiso 1 1 calc R U . . . C72 C 0.6700(7) 0.3454(4) 0.2822(6) 0.034(3) Uani 1 1 d DG U . A . H72 H 0.637026 0.371310 0.296778 0.041 Uiso 1 1 calc R U . . . N3 N 0.5455(7) 0.2141(5) 0.2161(5) 0.032(3) Uani 1 1 d DG U . . . C89 C 0.4920(7) 0.2502(5) 0.1633(6) 0.038(3) Uani 1 1 d G U . A . H89 H 0.458041 0.273181 0.181486 0.046 Uiso 1 1 calc R U . . . C45 C 0.4893(7) 0.2521(5) 0.0832(6) 0.039(4) Uani 1 1 d G U . A . H45 H 0.453464 0.276253 0.047857 0.047 Uiso 1 1 calc R U . . . C91 C 0.5401(8) 0.2177(6) 0.0560(5) 0.039(3) Uani 1 1 d G U . A . C23 C 0.5936(7) 0.1816(5) 0.1089(7) 0.036(3) Uani 1 1 d G U . A . H23 H 0.627560 0.158626 0.090649 0.043 Uiso 1 1 calc R U . . . C93 C 0.5963(7) 0.1797(5) 0.1889(6) 0.038(3) Uani 1 1 d G U . A . H93 H 0.632139 0.155553 0.224278 0.046 Uiso 1 1 calc R U . . . N4 N 0.4900(11) 0.2501(9) -0.2486(11) 0.056(4) Uani 1 1 d D U . . . N5 N 0.7079(7) 0.3096(5) 0.6023(5) 0.033(3) Uani 1 1 d G U . . . C102 C 0.6518(7) 0.3424(5) 0.6242(6) 0.035(3) Uani 1 1 d G U . A . H102 H 0.614916 0.364316 0.586085 0.042 Uiso 1 1 calc R U . . . C104 C 0.6508(7) 0.3423(5) 0.7032(7) 0.040(4) Uani 1 1 d G U . A . H104 H 0.613225 0.364180 0.717925 0.049 Uiso 1 1 calc R U . . . C106 C 0.7059(8) 0.3095(6) 0.7603(5) 0.041(3) Uani 1 1 d G U . A . C108 C 0.7620(8) 0.2768(5) 0.7383(6) 0.043(4) Uani 1 1 d G U . A . H108 H 0.798854 0.254804 0.776499 0.051 Uiso 1 1 calc R U . . . C110 C 0.7630(7) 0.2768(5) 0.6593(7) 0.033(3) Uani 1 1 d G U . A . H110 H 0.800546 0.254939 0.644659 0.040 Uiso 1 1 calc R U . . . N6 N -0.2053(7) 0.8100(5) -0.0453(5) 0.026(3) Uani 1 1 d G U . . . C26 C -0.2624(7) 0.7779(5) -0.1015(6) 0.042(4) Uani 1 1 d G U . A . H26 H -0.299488 0.756278 -0.085767 0.050 Uiso 1 1 calc R U . . . C28 C -0.2640(7) 0.7781(6) -0.1813(6) 0.041(4) Uani 1 1 d G U . A . H28 H -0.302160 0.756605 -0.218925 0.050 Uiso 1 1 calc R U . . . C30 C -0.2085(8) 0.8104(6) -0.2048(5) 0.046(3) Uani 1 1 d G U . A . C32 C -0.1514(7) 0.8425(5) -0.1486(7) 0.037(3) Uani 1 1 d G U . A . H32 H -0.114220 0.864120 -0.164321 0.044 Uiso 1 1 calc R U . . . C34 C -0.1498(6) 0.8423(5) -0.0688(6) 0.034(3) Uani 1 1 d G U . A . H34 H -0.111547 0.863794 -0.031163 0.040 Uiso 1 1 calc R U . . . N7 N 0.7532(11) 0.2731(7) 0.8985(10) 0.053(3) Uani 1 1 d D U . . . N8 N -0.1588(12) 0.8440(9) -0.3196(10) 0.059(4) Uani 1 1 d D U . . . N9 N 0.5283(8) 0.2146(6) -0.5255(6) 0.042(3) Uani 1 1 d G U . . . C78 C 0.4831(8) 0.2540(5) -0.4996(7) 0.044(4) Uani 1 1 d G U . . . H78 H 0.450646 0.279315 -0.535937 0.053 Uiso 1 1 calc R U . . . C80 C 0.4863(9) 0.2557(6) -0.4194(8) 0.052(4) Uani 1 1 d G U . . . H80 H 0.456042 0.282130 -0.402075 0.063 Uiso 1 1 calc R U . . . C82 C 0.5347(9) 0.2179(7) -0.3651(6) 0.053(4) Uani 1 1 d G U . . . C84 C 0.5800(9) 0.1785(6) -0.3910(7) 0.054(4) Uani 1 1 d G U . . . H84 H 0.612378 0.153204 -0.354725 0.065 Uiso 1 1 calc R U . . . C86 C 0.5767(8) 0.1768(5) -0.4712(8) 0.046(4) Uani 1 1 d G U . . . H86 H 0.606983 0.150388 -0.488587 0.055 Uiso 1 1 calc R U . . . N10 N 0.0137(10) 0.7547(7) -0.3646(8) 0.039(3) Uani 1 1 d D U . . . N11 N 0.5895(12) 0.1819(9) -0.0629(11) 0.059(4) Uani 1 1 d D U . . . N12 N -0.0819(11) 0.6846(8) -0.2239(9) 0.051(3) Uani 1 1 d D U . . . N13 N -0.2664(11) 0.7674(9) -0.5124(11) 0.057(4) Uani 1 1 d D U . . . N14 N -0.0298(7) 0.7149(5) 0.0755(5) 0.030(2) Uani 1 1 d G U . . . C54 C -0.0765(7) 0.6772(5) 0.0198(7) 0.041(3) Uani 1 1 d G U . A . H54 H -0.106918 0.650236 0.035885 0.049 Uiso 1 1 calc R U . . . C56 C -0.0778(8) 0.6798(6) -0.0598(6) 0.043(4) Uani 1 1 d G U . A . H56 H -0.109102 0.654616 -0.096996 0.052 Uiso 1 1 calc R U . . . C58 C -0.0324(9) 0.7202(6) -0.0837(5) 0.046(3) Uani 1 1 d G U . A . C60 C 0.0143(8) 0.7579(6) -0.0281(7) 0.050(4) Uani 1 1 d G U . A . H60 H 0.044705 0.784879 -0.044120 0.060 Uiso 1 1 calc R U . . . C62 C 0.0156(7) 0.7553(5) 0.0515(6) 0.040(3) Uani 1 1 d G U . A . H62 H 0.046890 0.780500 0.088762 0.048 Uiso 1 1 calc R U . . . N15 N -0.2242(9) 0.8109(6) 0.2118(6) 0.055(4) Uani 1 1 d DG U . . . C53 C -0.1727(9) 0.8465(6) 0.2674(8) 0.051(4) Uani 1 1 d G U . A . H53 H -0.141334 0.872522 0.250684 0.062 Uiso 1 1 calc R U . . . C107 C -0.1680(9) 0.8434(6) 0.3479(7) 0.056(4) Uani 1 1 d G U . A . H107 H -0.133591 0.867263 0.385021 0.068 Uiso 1 1 calc R U . . . C27 C -0.2149(10) 0.8046(7) 0.3728(6) 0.056(4) Uani 1 1 d G U . A . C109 C -0.2664(9) 0.7689(6) 0.3173(9) 0.061(4) Uani 1 1 d G U . A . H109 H -0.297745 0.742937 0.333977 0.074 Uiso 1 1 calc R U . . . C55 C -0.2710(9) 0.7721(6) 0.2368(8) 0.054(4) Uani 1 1 d G U . A . H55 H -0.305489 0.748195 0.199639 0.065 Uiso 1 1 calc R U . . . N16 N 0.6661(11) 0.3395(8) 1.0344(9) 0.056(4) Uani 1 1 d D U . . . C1 C 0.0040(11) 0.7507(8) -0.6089(12) 0.033(3) Uani 1 1 d . U . . . H1 H 0.036368 0.773839 -0.628974 0.039 Uiso 1 1 calc R U . . . C4 C 0.0061(12) 0.7536(9) -0.5298(12) 0.041(4) Uani 1 1 d D U . . . H4 H 0.039321 0.779598 -0.495440 0.049 Uiso 1 1 calc R U . . . C6 C -0.0450(11) 0.7152(9) -0.4997(10) 0.032(3) Uani 1 1 d . U . . . C7 C -0.4732(8) 0.5110(6) 0.0254(12) 0.064(4) Uani 1 1 d G U . . . C57 C -0.5547(9) 0.5269(5) -0.0009(12) 0.059(4) Uani 1 1 d G U . . . H57 H -0.568422 0.564475 -0.007107 0.071 Uiso 1 1 calc R U . . . C29 C -0.6158(7) 0.4868(6) -0.0178(11) 0.061(4) Uani 1 1 d G U . . . H29 H -0.670387 0.497466 -0.035349 0.073 Uiso 1 1 calc R U . . . C59 C -0.5953(8) 0.4307(5) -0.0084(11) 0.057(4) Uani 1 1 d G U . . . C15 C -0.5138(9) 0.4147(5) 0.0178(11) 0.060(4) Uani 1 1 d G U . . . H15 H -0.500092 0.377163 0.024103 0.072 Uiso 1 1 calc R U . . . C61 C -0.4527(7) 0.4549(6) 0.0348(11) 0.061(4) Uani 1 1 d G U . . . H61 H -0.398125 0.444171 0.052345 0.073 Uiso 1 1 calc R U . . . C8 C -0.0975(12) 0.6837(8) -0.5612(10) 0.034(3) Uani 1 1 d D U . . . H8 H -0.136813 0.661981 -0.549172 0.041 Uiso 1 1 calc R U . . . C10 C 0.0432(8) 0.8834(5) 0.1883(9) 0.044(4) Uani 1 1 d G U . . . C12 C 0.1023(9) 0.8866(5) 0.2631(8) 0.048(4) Uani 1 1 d G U . . . H12 H 0.102288 0.861040 0.302980 0.058 Uiso 1 1 calc R U . . . C14 C 0.1614(9) 0.9281(6) 0.2784(8) 0.058(4) Uani 1 1 d G U . . . H14 H 0.200940 0.930264 0.328421 0.069 Uiso 1 1 calc R U . . . C16 C 0.1614(9) 0.9663(6) 0.2188(10) 0.060(4) Uani 1 1 d G U . . . C18 C 0.1023(10) 0.9631(6) 0.1440(9) 0.063(5) Uani 1 1 d G U . . . H18 H 0.102277 0.988622 0.104202 0.075 Uiso 1 1 calc R U . . . C20 C 0.0432(9) 0.9216(7) 0.1288(7) 0.057(4) Uani 1 1 d G U . . . H20 H 0.003624 0.919398 0.078758 0.068 Uiso 1 1 calc R U . . . C13 C -0.0041(13) 0.7409(8) -0.2924(8) 0.042(3) Uani 1 1 d D U . . . C19 C 0.5399(14) 0.2136(10) -0.2814(11) 0.061(4) Uani 1 1 d D U . . . C22 C -0.2259(10) 0.6823(7) 0.1141(13) 0.037(3) Uani 1 1 d D U . . . C24 C 0.7321(11) 0.1851(9) 0.4361(13) 0.037(3) Uani 1 1 d . U . . . C25 C 0.6719(13) 0.3238(10) 0.9614(9) 0.056(3) Uani 1 1 d D U . . . C31 C 0.5062(15) 0.2339(10) -0.1689(10) 0.062(4) Uani 1 1 d D U . . . C35 C 0.7937(7) 0.1390(5) 0.4476(9) 0.040(3) Uani 1 1 d G U . . . C71 C 0.7872(8) 0.0995(6) 0.3881(7) 0.048(4) Uani 1 1 d G U . . . H71 H 0.743423 0.100724 0.340912 0.058 Uiso 1 1 calc R U . . . C9 C 0.8460(9) 0.0581(6) 0.3990(8) 0.058(4) Uani 1 1 d G U . . . H9 H 0.841605 0.031641 0.359115 0.070 Uiso 1 1 calc R U . . . C73 C 0.9114(8) 0.0563(6) 0.4694(9) 0.061(4) Uani 1 1 d G U . . . C37 C 0.9179(7) 0.0958(6) 0.5290(7) 0.050(4) Uani 1 1 d G U . . . H37 H 0.961671 0.094576 0.576172 0.059 Uiso 1 1 calc R U . . . C75 C 0.8591(8) 0.1372(5) 0.5181(8) 0.044(4) Uani 1 1 d G U . . . H75 H 0.863489 0.163660 0.557970 0.052 Uiso 1 1 calc R U . . . C36 C -0.2382(15) 0.7861(11) -0.4293(11) 0.062(4) Uani 1 1 d D U . . . C38 C -0.2100(16) 0.8041(11) -0.5433(12) 0.077(4) Uani 1 1 d D U . . . C40 C 0.1478(7) 0.5882(5) 0.2565(9) 0.042(4) Uani 1 1 d G U . . . C42 C 0.1313(7) 0.5365(6) 0.2192(9) 0.056(4) Uani 1 1 d G U . . . H42 H 0.079575 0.528992 0.184050 0.067 Uiso 1 1 calc R U . . . C44 C 0.1920(9) 0.4962(5) 0.2345(11) 0.063(5) Uani 1 1 d G U . . . H44 H 0.180882 0.461603 0.209596 0.076 Uiso 1 1 calc R U . . . C46 C 0.2692(8) 0.5075(5) 0.2871(11) 0.065(4) Uani 1 1 d G U . . . C48 C 0.2858(7) 0.5591(6) 0.3244(10) 0.060(4) Uani 1 1 d G U . . . H48 H 0.337448 0.566667 0.359532 0.072 Uiso 1 1 calc R U . . . C50 C 0.2251(8) 0.5995(5) 0.3091(9) 0.046(4) Uani 1 1 d G U . . . H50 H 0.236142 0.634057 0.333986 0.055 Uiso 1 1 calc R U . . . C47 C 0.4593(9) 0.3825(6) 0.3512(10) 0.060(4) Uani 1 1 d G U . . . C95 C 0.4038(10) 0.3845(7) 0.2743(9) 0.071(5) Uani 1 1 d G U . . . H95 H 0.407177 0.358721 0.235876 0.085 Uiso 1 1 calc R U . . . C3 C 0.3434(10) 0.4252(7) 0.2547(9) 0.069(5) Uani 1 1 d G U . . . H3 H 0.306291 0.426506 0.203260 0.083 Uiso 1 1 calc R U . . . C97 C 0.3384(9) 0.4637(6) 0.3121(11) 0.069(4) Uani 1 1 d G U . . . C49 C 0.3938(10) 0.4617(7) 0.3890(10) 0.071(5) Uani 1 1 d G U . . . H49 H 0.390454 0.487539 0.427418 0.085 Uiso 1 1 calc R U . . . C99 C 0.4543(9) 0.4211(7) 0.4086(8) 0.070(5) Uani 1 1 d G U . . . H99 H 0.491341 0.419755 0.460036 0.083 Uiso 1 1 calc R U . . . C51 C 0.7139(14) 0.3021(10) 1.0951(11) 0.058(4) Uani 1 1 d D U . . . C52 C -0.0580(13) 0.6980(9) -0.2929(8) 0.044(3) Uani 1 1 d D U . . . C63 C -0.2881(7) 0.6354(5) 0.0808(9) 0.039(3) Uani 1 1 d DG U . . . C2 C -0.3513(9) 0.6365(6) 0.0085(8) 0.054(4) Uani 1 1 d G U . . . H2 H -0.352983 0.664341 -0.028882 0.065 Uiso 1 1 calc R U . . . C65 C -0.4118(8) 0.5960(7) -0.0079(8) 0.065(5) Uani 1 1 d G U . . . H65 H -0.454069 0.596732 -0.056233 0.078 Uiso 1 1 calc R U . . . C33 C -0.4092(8) 0.5544(6) 0.0480(10) 0.056(4) Uani 1 1 d G U . . . C67 C -0.3461(9) 0.5533(5) 0.1202(9) 0.054(4) Uani 1 1 d G U . . . H67 H -0.344381 0.525501 0.157629 0.064 Uiso 1 1 calc R U . . . C17 C -0.2855(8) 0.5938(6) 0.1366(7) 0.051(4) Uani 1 1 d G U . . . H17 H -0.243293 0.593109 0.184982 0.061 Uiso 1 1 calc R U . . . C69 C -0.0322(13) 0.7215(9) -0.1639(10) 0.049(3) Uani 1 1 d D U . . . C74 C 0.5265(14) 0.3415(10) 0.3631(15) 0.049(4) Uani 1 1 d . U . . . C76 C 0.5404(13) 0.2165(10) -0.0270(10) 0.053(3) Uani 1 1 d D U . . . C77 C 0.9786(9) 0.0125(6) 0.4768(12) 0.066(4) Uani 1 1 d G U . . . C39 C 1.0605(10) 0.0275(5) 0.4990(12) 0.067(5) Uani 1 1 d G U . . . H39 H 1.075716 0.064414 0.510666 0.080 Uiso 1 1 calc R U . . . C79 C 1.1197(7) -0.0128(6) 0.5037(12) 0.061(4) Uani 1 1 d G U . . . H79 H 1.174564 -0.002806 0.518468 0.073 Uiso 1 1 calc R U . . . C5 C 1.0970(8) -0.0680(6) 0.4862(12) 0.061(4) Uani 1 1 d G U . . . C81 C 1.0151(10) -0.0830(5) 0.4640(12) 0.068(5) Uani 1 1 d G U . . . H81 H 0.999927 -0.119937 0.452362 0.082 Uiso 1 1 calc R U . . . C41 C 0.9559(7) -0.0427(7) 0.4594(12) 0.071(5) Uani 1 1 d G U . . . H41 H 0.901078 -0.052717 0.444559 0.086 Uiso 1 1 calc R U . . . C83 C 0.2263(8) 1.0117(6) 0.2363(11) 0.065(4) Uani 1 1 d G U . . . C21 C 0.3068(10) 0.9964(5) 0.2749(12) 0.068(5) Uani 1 1 d G U . . . H21 H 0.319688 0.959348 0.288284 0.082 Uiso 1 1 calc R U . . . C85 C 0.3679(7) 1.0365(7) 0.2934(11) 0.064(5) Uani 1 1 d G U . . . H85 H 0.421747 1.026323 0.319279 0.077 Uiso 1 1 calc R U . . . C43 C 0.3486(8) 1.0919(6) 0.2734(12) 0.064(4) Uani 1 1 d G U . . . C87 C 0.2681(9) 1.1072(5) 0.2348(12) 0.063(5) Uani 1 1 d G U . . . H87 H 0.255179 1.144260 0.221373 0.076 Uiso 1 1 calc R U . . . C11 C 0.2070(7) 1.0671(7) 0.2162(11) 0.065(5) Uani 1 1 d G U . . . H11 H 0.153119 1.077285 0.190377 0.078 Uiso 1 1 calc R U . . . C88 C 1.1649(15) -0.1092(10) 0.4977(15) 0.053(4) Uani 1 1 d . U . . . C90 C -0.2073(13) 0.8090(9) -0.2855(11) 0.054(4) Uani 1 1 d D U . . . C92 C -0.0214(12) 0.8430(9) 0.1813(12) 0.036(3) Uani 1 1 d . U . . . C94 C 0.4150(15) 1.1364(11) 0.2876(18) 0.063(4) Uani 1 1 d . U . . . C96 C 0.0833(12) 0.6342(9) 0.2367(14) 0.038(3) Uani 1 1 d . U . . . C98 C 0.7307(14) 0.2846(10) 0.9683(9) 0.058(4) Uani 1 1 d D U . . . C100 C -0.6602(15) 0.3906(10) -0.0339(16) 0.053(4) Uani 1 1 d . U . . . C101 C 0.7037(13) 0.3086(9) 0.8372(10) 0.051(3) Uani 1 1 d D U . . . C103 C 0.5628(15) 0.1940(11) -0.1410(11) 0.067(4) Uani 1 1 d D U . . . C105 C -0.1774(14) 0.8269(11) -0.3981(11) 0.068(4) Uani 1 1 d D U . . . C111 C -0.0942(12) 0.6831(9) -0.6393(12) 0.038(4) Uani 1 1 d . U . . . H111 H -0.129386 0.659428 -0.676151 0.046 Uiso 1 1 calc R U . . . C112 C -0.0393(11) 0.7158(8) -0.4221(8) 0.040(3) Uani 1 1 d D U . . . Cd1 Cd -0.03502(8) 0.71503(6) 0.20818(9) 0.0177(3) Uani 0.7979(15) 1 d . U P A 1 Cd4 Cd -0.21142(9) 0.82006(7) 0.08219(9) 0.0207(3) Uani 0.7979(15) 1 d D U P A 1 Cd6 Cd 0.53834(9) 0.21430(7) 0.34314(9) 0.0254(4) Uani 0.7979(15) 1 d D U P A 1 Cd8 Cd 0.71437(9) 0.31876(7) 0.46882(8) 0.0234(4) Uani 0.7979(15) 1 d D U P A 1 Cd2 Cd -0.0403(3) 0.7134(3) 0.1644(4) 0.0177(3) Uani 0.2021(15) 1 d . U P A 2 Cd3 Cd 0.5329(4) 0.2164(3) 0.2626(4) 0.0254(4) Uani 0.2021(15) 1 d . U P A 2 Cd5 Cd -0.2162(3) 0.8186(3) 0.0371(4) 0.0207(3) Uani 0.2021(15) 1 d . U P A 2 Cd7 Cd 0.7094(4) 0.3214(3) 0.3858(5) 0.0314(15) Uani 0.2021(15) 1 d . U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.068(4) 0.079(4) 0.023(2) -0.005(3) 0.011(2) -0.019(3) S2 0.082(4) 0.091(5) 0.035(3) -0.006(3) 0.017(3) 0.030(4) S3 0.095(5) 0.124(6) 0.056(4) 0.009(4) 0.031(4) -0.020(4) S4 0.095(4) 0.100(5) 0.015(2) -0.002(3) 0.022(3) -0.013(4) S5 0.089(4) 0.085(4) 0.025(2) 0.000(3) 0.016(3) 0.009(3) S6 0.102(5) 0.093(5) 0.028(3) 0.005(3) 0.014(3) -0.014(4) S7 0.088(5) 0.101(5) 0.065(4) -0.008(4) 0.024(4) 0.026(4) S8 0.087(4) 0.092(5) 0.052(3) 0.002(4) 0.025(3) 0.014(4) O1 0.039(6) 0.030(6) 0.044(6) -0.001(5) -0.006(5) 0.014(5) O2 0.058(6) 0.050(7) 0.031(6) 0.000(6) 0.015(5) 0.019(5) O3 0.069(7) 0.041(6) 0.053(7) -0.011(5) 0.011(6) 0.013(6) O4 0.029(4) 0.046(6) 0.049(6) -0.004(6) 0.009(5) -0.004(4) O5 0.046(6) 0.024(4) 0.029(5) -0.002(4) -0.004(5) -0.012(4) O6 0.051(7) 0.035(6) 0.062(7) 0.012(5) 0.003(6) -0.027(5) O7 0.043(6) 0.037(7) 0.085(8) -0.006(7) -0.005(6) -0.006(5) O8 0.039(6) 0.031(6) 0.057(7) -0.018(6) 0.000(5) -0.010(5) O9 0.035(5) 0.033(6) 0.064(7) 0.004(6) 0.005(5) 0.007(5) O10 0.031(6) 0.060(7) 0.061(7) -0.002(6) -0.007(5) 0.007(5) O11 0.045(6) 0.035(6) 0.043(6) 0.014(5) 0.012(4) 0.014(5) O12 0.061(6) 0.045(7) 0.057(7) -0.005(6) 0.012(6) 0.000(6) O13 0.016(4) 0.020(5) 0.050(6) 0.014(5) 0.008(5) 0.007(4) O14 0.040(5) 0.025(5) 0.043(6) 0.002(5) 0.001(4) -0.014(4) O15 0.060(7) 0.055(7) 0.085(9) 0.010(7) 0.010(7) -0.001(6) O16 0.042(6) 0.052(6) 0.061(7) -0.013(6) 0.016(6) 0.021(5) N1 0.040(4) 0.041(4) 0.037(4) 0.002(3) 0.014(3) 0.001(3) N2 0.037(6) 0.026(6) 0.033(5) 0.001(5) 0.006(5) 0.001(5) C64 0.056(7) 0.053(7) 0.040(6) -0.005(6) 0.016(6) 0.007(6) C66 0.050(7) 0.048(7) 0.032(6) -0.001(6) 0.012(6) 0.000(6) C68 0.045(7) 0.044(7) 0.022(6) -0.012(6) 0.009(5) -0.005(6) C70 0.043(7) 0.033(7) 0.026(6) -0.008(6) 0.014(5) -0.003(5) C72 0.044(6) 0.033(6) 0.025(5) -0.007(5) 0.009(5) -0.005(5) N3 0.032(5) 0.028(5) 0.026(5) -0.004(5) -0.006(4) -0.005(5) C89 0.043(6) 0.040(6) 0.028(5) 0.000(5) 0.007(5) 0.000(5) C45 0.041(7) 0.039(7) 0.030(6) 0.002(6) 0.001(5) 0.002(6) C91 0.041(6) 0.041(6) 0.032(5) -0.006(5) 0.006(5) -0.007(5) C23 0.038(7) 0.033(7) 0.034(6) -0.002(6) 0.006(5) -0.004(5) C93 0.042(7) 0.038(7) 0.034(6) -0.003(6) 0.012(5) -0.002(5) N4 0.050(7) 0.076(7) 0.047(6) -0.005(6) 0.021(6) 0.001(6) N5 0.036(6) 0.043(7) 0.024(5) -0.011(5) 0.017(5) -0.004(5) C102 0.030(6) 0.042(7) 0.033(6) -0.001(6) 0.010(5) 0.006(5) C104 0.041(7) 0.053(7) 0.027(6) -0.003(6) 0.010(5) 0.007(6) C106 0.052(6) 0.046(7) 0.025(5) -0.001(5) 0.013(5) 0.005(6) C108 0.053(7) 0.043(7) 0.030(6) -0.007(6) 0.009(6) 0.009(6) C110 0.039(7) 0.039(7) 0.024(5) -0.006(6) 0.012(5) 0.005(6) N6 0.031(5) 0.025(5) 0.016(4) 0.012(4) 0.000(4) -0.009(4) C26 0.046(7) 0.047(7) 0.025(5) -0.010(6) 0.002(5) -0.010(6) C28 0.043(7) 0.050(7) 0.031(6) -0.010(6) 0.011(6) -0.008(6) C30 0.048(6) 0.053(7) 0.036(5) -0.007(6) 0.009(5) -0.005(6) C32 0.043(7) 0.041(7) 0.031(6) -0.001(6) 0.016(5) -0.009(6) C34 0.042(7) 0.036(7) 0.026(5) 0.001(6) 0.015(5) -0.010(5) N7 0.071(7) 0.062(7) 0.031(5) 0.013(6) 0.025(5) -0.008(6) N8 0.068(7) 0.070(7) 0.038(6) 0.002(6) 0.013(6) 0.005(6) N9 0.047(6) 0.052(7) 0.042(6) 0.008(6) 0.034(5) -0.008(6) C78 0.044(7) 0.050(7) 0.044(6) 0.004(6) 0.022(6) 0.002(6) C80 0.052(7) 0.056(7) 0.047(6) -0.003(6) 0.013(6) -0.001(6) C82 0.052(7) 0.058(7) 0.045(5) -0.010(6) 0.010(5) 0.003(6) C84 0.057(7) 0.059(8) 0.042(6) -0.007(6) 0.007(6) 0.008(6) C86 0.047(7) 0.050(7) 0.042(7) 0.001(6) 0.015(6) 0.000(6) N10 0.053(7) 0.045(7) 0.017(5) 0.000(5) 0.008(5) 0.002(5) N11 0.064(7) 0.070(7) 0.044(6) 0.008(6) 0.018(6) -0.007(6) N12 0.066(7) 0.071(7) 0.023(5) 0.011(6) 0.024(5) 0.009(6) N13 0.051(7) 0.081(8) 0.046(6) 0.014(6) 0.025(6) 0.008(6) N14 0.036(5) 0.039(5) 0.017(4) -0.001(4) 0.013(4) 0.008(5) C54 0.052(7) 0.060(7) 0.018(5) -0.008(6) 0.021(5) 0.007(6) C56 0.051(7) 0.055(7) 0.029(6) 0.001(6) 0.022(6) -0.001(6) C58 0.053(7) 0.056(7) 0.030(5) 0.002(5) 0.016(5) -0.001(6) C60 0.057(7) 0.058(7) 0.035(6) 0.002(6) 0.014(6) -0.007(6) C62 0.042(7) 0.051(7) 0.034(6) 0.000(6) 0.023(5) 0.004(6) N15 0.068(7) 0.068(8) 0.042(6) 0.009(6) 0.034(6) 0.005(6) C53 0.061(8) 0.055(8) 0.045(6) 0.001(6) 0.027(6) -0.002(6) C107 0.062(8) 0.061(8) 0.051(7) -0.002(7) 0.024(6) -0.007(6) C27 0.059(8) 0.063(8) 0.051(7) 0.011(6) 0.022(6) -0.006(6) C109 0.062(8) 0.068(8) 0.058(7) 0.010(7) 0.024(6) -0.005(6) C55 0.055(8) 0.062(8) 0.051(7) 0.008(7) 0.023(6) 0.002(6) N16 0.066(7) 0.071(7) 0.033(5) -0.002(6) 0.017(6) 0.001(6) C1 0.034(6) 0.035(7) 0.038(6) -0.002(6) 0.024(5) -0.004(5) C4 0.044(7) 0.043(7) 0.033(6) 0.000(6) 0.009(6) -0.004(6) C6 0.037(6) 0.040(6) 0.020(5) 0.001(5) 0.009(5) 0.004(5) C7 0.053(6) 0.053(6) 0.075(7) 0.001(6) 0.006(6) -0.003(5) C57 0.051(6) 0.043(7) 0.076(8) 0.005(7) 0.009(7) 0.003(6) C29 0.052(7) 0.044(6) 0.075(8) 0.002(7) 0.003(7) 0.004(6) C59 0.051(6) 0.040(6) 0.070(7) 0.006(6) 0.006(6) -0.003(5) C15 0.052(6) 0.050(7) 0.072(8) 0.006(7) 0.008(7) 0.003(6) C61 0.050(7) 0.051(7) 0.070(8) 0.005(7) 0.003(7) 0.000(6) C8 0.039(7) 0.035(7) 0.022(5) 0.011(6) -0.001(5) -0.004(6) C10 0.045(6) 0.034(6) 0.047(6) -0.004(6) 0.005(5) -0.011(5) C12 0.049(7) 0.036(7) 0.049(7) -0.003(6) 0.000(6) -0.008(6) C14 0.060(7) 0.040(7) 0.060(7) 0.003(6) -0.001(6) -0.017(6) C16 0.056(7) 0.048(6) 0.064(7) 0.009(6) 0.003(6) -0.009(6) C18 0.061(8) 0.056(8) 0.063(7) 0.015(7) 0.007(6) -0.016(6) C20 0.057(7) 0.050(7) 0.058(7) 0.009(6) 0.008(6) -0.015(6) C13 0.055(6) 0.052(6) 0.017(5) -0.005(5) 0.007(5) -0.007(5) C19 0.059(7) 0.075(7) 0.051(5) -0.006(6) 0.020(5) 0.001(6) C22 0.032(5) 0.031(5) 0.045(6) 0.001(5) 0.008(5) -0.002(5) C24 0.028(5) 0.039(6) 0.040(6) -0.006(5) 0.004(5) 0.006(5) C25 0.068(7) 0.071(7) 0.033(5) 0.005(6) 0.020(5) -0.003(6) C31 0.062(7) 0.076(7) 0.051(5) 0.000(6) 0.020(5) 0.007(6) C35 0.036(6) 0.034(6) 0.046(6) -0.004(5) 0.005(5) 0.003(5) C71 0.045(7) 0.046(7) 0.047(7) -0.008(6) 0.005(6) 0.008(6) C9 0.058(7) 0.057(8) 0.057(7) -0.013(7) 0.015(6) 0.012(6) C73 0.057(6) 0.056(7) 0.063(7) -0.016(6) 0.009(6) 0.014(6) C37 0.051(7) 0.049(7) 0.045(7) -0.006(6) 0.010(6) 0.014(6) C75 0.043(7) 0.039(7) 0.045(7) -0.005(6) 0.008(6) 0.005(6) C36 0.065(7) 0.077(7) 0.044(5) 0.012(6) 0.018(5) -0.001(6) C38 0.079(8) 0.100(8) 0.057(6) 0.011(7) 0.029(6) 0.001(7) C40 0.038(6) 0.032(6) 0.048(7) -0.005(6) 0.003(5) 0.012(5) C42 0.047(7) 0.042(7) 0.071(8) -0.011(7) 0.007(6) 0.005(6) C44 0.055(7) 0.049(7) 0.079(8) -0.009(7) 0.011(6) 0.010(6) C46 0.057(6) 0.048(6) 0.078(7) -0.005(6) 0.006(6) 0.010(6) C48 0.048(7) 0.050(7) 0.073(8) -0.003(7) 0.007(6) 0.013(6) C50 0.038(6) 0.042(7) 0.054(7) 0.002(6) 0.007(6) 0.010(6) C47 0.052(6) 0.054(7) 0.066(7) -0.002(6) 0.007(6) 0.012(6) C95 0.065(8) 0.058(8) 0.075(8) -0.003(7) -0.001(6) 0.012(6) C3 0.061(8) 0.061(8) 0.075(8) -0.005(7) 0.005(7) 0.013(6) C97 0.062(7) 0.057(7) 0.076(7) -0.004(6) 0.004(6) 0.012(6) C49 0.063(8) 0.064(8) 0.076(8) -0.005(7) 0.006(7) 0.017(6) C99 0.062(8) 0.059(8) 0.078(8) -0.006(7) 0.007(7) 0.015(6) C51 0.065(7) 0.071(8) 0.037(6) -0.002(6) 0.013(6) 0.018(6) C52 0.054(6) 0.059(7) 0.017(5) 0.005(5) 0.009(5) -0.006(5) C63 0.033(6) 0.033(6) 0.048(6) -0.004(5) 0.009(5) 0.002(5) C2 0.053(7) 0.043(7) 0.056(7) -0.008(6) 0.001(6) -0.005(6) C65 0.061(7) 0.054(7) 0.066(8) -0.002(6) -0.001(6) -0.010(6) C33 0.050(6) 0.046(6) 0.063(7) -0.006(6) 0.005(6) -0.002(6) C67 0.051(7) 0.044(7) 0.058(7) -0.004(6) 0.006(6) -0.005(6) C17 0.048(7) 0.037(7) 0.058(7) -0.003(6) 0.004(6) -0.007(6) C69 0.058(7) 0.066(7) 0.029(5) -0.001(5) 0.021(5) 0.006(6) C74 0.048(6) 0.036(6) 0.055(7) -0.005(6) 0.006(5) 0.008(6) C76 0.055(7) 0.061(7) 0.041(5) 0.002(6) 0.013(5) -0.004(6) C77 0.059(6) 0.057(6) 0.074(7) -0.015(6) 0.009(6) 0.012(6) C39 0.060(7) 0.055(7) 0.077(8) -0.011(7) 0.009(7) 0.015(6) C79 0.057(7) 0.048(7) 0.072(8) -0.007(7) 0.013(7) 0.013(6) C5 0.057(6) 0.051(6) 0.068(7) -0.011(6) 0.012(6) 0.013(6) C81 0.060(7) 0.058(7) 0.075(8) -0.011(7) 0.005(7) 0.008(6) C41 0.062(7) 0.062(7) 0.076(8) -0.019(7) 0.003(7) 0.011(6) C83 0.057(6) 0.053(6) 0.074(7) 0.006(6) 0.005(6) -0.014(6) C21 0.058(7) 0.056(7) 0.079(8) 0.010(7) 0.004(7) -0.008(6) C85 0.052(7) 0.055(7) 0.069(8) 0.007(7) -0.004(7) -0.004(6) C43 0.051(6) 0.054(6) 0.072(7) 0.004(7) -0.004(6) -0.003(6) C87 0.050(7) 0.055(7) 0.072(8) 0.010(7) 0.001(7) -0.009(6) C11 0.054(7) 0.056(7) 0.072(8) 0.009(7) 0.001(7) -0.009(6) C88 0.058(6) 0.050(6) 0.054(7) -0.014(6) 0.023(6) 0.013(6) C90 0.061(7) 0.063(7) 0.038(5) 0.001(6) 0.015(5) -0.003(6) C92 0.032(5) 0.030(5) 0.039(6) 0.002(5) 0.002(5) -0.007(5) C94 0.048(6) 0.051(6) 0.076(7) 0.001(7) -0.001(6) 0.001(5) C96 0.029(5) 0.031(5) 0.051(7) 0.000(5) 0.007(5) 0.005(4) C98 0.073(7) 0.069(7) 0.038(5) 0.005(6) 0.024(5) 0.007(6) C100 0.053(6) 0.040(6) 0.060(7) 0.000(6) 0.006(6) -0.007(6) C101 0.066(7) 0.062(7) 0.029(5) 0.005(5) 0.020(5) -0.006(6) C103 0.071(7) 0.079(7) 0.051(5) -0.001(6) 0.018(6) 0.003(6) C105 0.074(7) 0.084(7) 0.048(5) 0.005(6) 0.021(5) 0.001(6) C111 0.039(7) 0.039(8) 0.032(6) 0.006(7) 0.003(6) -0.009(6) C112 0.050(6) 0.049(6) 0.019(5) 0.000(5) 0.008(5) 0.000(6) Cd1 0.0256(7) 0.0244(8) 0.0031(7) -0.0008(8) 0.0045(6) 0.0010(6) Cd4 0.0235(7) 0.0241(8) 0.0110(8) 0.0006(8) 0.0002(6) -0.0001(6) Cd6 0.0276(8) 0.0269(8) 0.0185(7) -0.0034(7) 0.0026(6) -0.0022(7) Cd8 0.0264(8) 0.0271(8) 0.0138(7) -0.0010(7) 0.0022(6) 0.0018(7) Cd2 0.0256(7) 0.0244(8) 0.0031(7) -0.0008(8) 0.0045(6) 0.0010(6) Cd3 0.0276(8) 0.0269(8) 0.0185(7) -0.0034(7) 0.0026(6) -0.0022(7) Cd5 0.0235(7) 0.0241(8) 0.0110(8) 0.0006(8) 0.0002(6) -0.0001(6) Cd7 0.023(3) 0.017(3) 0.050(4) -0.003(3) 0.005(3) 0.006(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 C52 S1 C112 90.1(8) . . ? C98 S2 C51 86.5(9) . . ? C105 S3 C38 93.1(11) . . ? C13 S4 C69 90.5(9) . . ? C25 S5 C101 92.7(10) . . ? C36 S6 C90 90.9(10) . . ? C103 S7 C19 94.4(11) . . ? C31 S8 C76 87.0(8) . . ? C24 O1 Cd8 125.0(12) . . ? C88 O2 Cd8 90.5(13) . 2_746 ? C88 O2 Cd7 91.6(13) . 2_746 ? Cd8 O2 Cd7 33.6(3) 2_746 2_746 ? C74 O3 Cd6 147.0(18) . . ? C74 O3 Cd3 161(2) . . ? C22 O4 Cd1 130.5(12) . . ? C22 O4 Cd2 117.9(13) . . ? C92 O5 Cd1 152.4(14) . . ? C92 O5 Cd2 134.6(14) . . ? C22 O6 Cd4 120.4(11) . . ? C22 O6 Cd5 137.2(11) . . ? C94 O7 Cd6 91.9(16) . 1_565 ? C100 O8 Cd4 91.5(14) . 2_445 ? C100 O8 Cd5 93.5(15) . 2_445 ? C96 O9 Cd1 91.8(12) . . ? C24 O10 Cd6 120.7(12) . . ? C74 O11 Cd8 129.8(14) . . ? C74 O11 Cd7 98.8(14) . . ? C100 O12 Cd4 96.1(12) . 2_445 ? C100 O12 Cd5 91.0(12) . 2_445 ? Cd4 O12 Cd5 19.7(2) 2_445 2_445 ? C96 O13 Cd1 93.4(13) . . ? C96 O13 Cd2 96.8(13) . . ? C92 O14 Cd4 136.2(14) . . ? C92 O14 Cd5 151.5(14) . . ? C94 O15 Cd6 89.3(15) . 1_565 ? C94 O15 Cd3 92.7(17) . 1_565 ? Cd6 O15 Cd3 31.4(3) 1_565 1_565 ? C88 O16 Cd8 88.6(14) . 2_746 ? C1 N1 Cd1 107.7(12) . 1_554 ? C111 N1 C1 123.2(19) . . ? C111 N1 Cd1 129.1(16) . 1_554 ? C64 N2 C72 120.0 . . ? C64 N2 Cd8 122.9(5) . . ? C72 N2 Cd8 117.1(5) . . ? Cd7 N2 C64 137.6(10) . . ? Cd7 N2 C72 102.4(10) . . ? N2 C64 H64 120.0 . . ? N2 C64 C66 120.0 . . ? C66 C64 H64 120.0 . . ? C64 C66 H66 120.0 . . ? C68 C66 C64 120.0 . . ? C68 C66 H66 120.0 . . ? C66 C68 C70 120.0 . . ? C66 C68 C51 123.7(10) . 1_554 ? C70 C68 C51 116.3(10) . 1_554 ? C68 C70 H70 120.0 . . ? C72 C70 C68 120.0 . . ? C72 C70 H70 120.0 . . ? N2 C72 H72 120.0 . . ? C70 C72 N2 120.0 . . ? C70 C72 H72 120.0 . . ? C89 N3 C93 120.0 . . ? C89 N3 Cd6 115.2(6) . . ? C93 N3 Cd6 124.8(6) . . ? Cd3 N3 C89 105.3(11) . . ? Cd3 N3 C93 134.2(11) . . ? N3 C89 H89 120.0 . . ? N3 C89 C45 120.0 . . ? C45 C89 H89 120.0 . . ? C89 C45 H45 120.0 . . ? C89 C45 C91 120.0 . . ? C91 C45 H45 120.0 . . ? C45 C91 C76 123.5(11) . . ? C23 C91 C45 120.0 . . ? C23 C91 C76 116.4(11) . . ? C91 C23 H23 120.0 . . ? C91 C23 C93 120.0 . . ? C93 C23 H23 120.0 . . ? N3 C93 H93 120.0 . . ? C23 C93 N3 120.0 . . ? C23 C93 H93 120.0 . . ? C31 N4 C19 105.5(15) . . ? C102 N5 C110 120.0 . . ? C102 N5 Cd8 117.9(6) . . ? C110 N5 Cd8 121.8(6) . . ? N5 C102 H102 120.0 . . ? C104 C102 N5 120.0 . . ? C104 C102 H102 120.0 . . ? C102 C104 H104 120.0 . . ? C106 C104 C102 120.0 . . ? C106 C104 H104 120.0 . . ? C104 C106 C108 120.0 . . ? C101 C106 C104 119.9(11) . . ? C101 C106 C108 120.0(11) . . ? C106 C108 H108 120.0 . . ? C110 C108 C106 120.0 . . ? C110 C108 H108 120.0 . . ? N5 C110 H110 120.0 . . ? C108 C110 N5 120.0 . . ? C108 C110 H110 120.0 . . ? C26 N6 C34 120.0 . . ? C26 N6 Cd4 121.0(5) . . ? C26 N6 Cd5 118.5(7) . . ? C34 N6 Cd4 118.5(5) . . ? C34 N6 Cd5 120.2(7) . . ? N6 C26 H26 120.0 . . ? N6 C26 C28 120.0 . . ? C28 C26 H26 120.0 . . ? C26 C28 H28 120.0 . . ? C30 C28 C26 120.0 . . ? C30 C28 H28 120.0 . . ? C28 C30 C32 120.0 . . ? C28 C30 C90 120.4(11) . . ? C32 C30 C90 119.6(11) . . ? C30 C32 H32 120.0 . . ? C30 C32 C34 120.0 . . ? C34 C32 H32 120.0 . . ? N6 C34 H34 120.0 . . ? C32 C34 N6 120.0 . . ? C32 C34 H34 120.0 . . ? C98 N7 C101 105.8(13) . . ? C105 N8 C90 104.9(15) . . ? C78 N9 C86 120.0 . . ? C78 N9 Cd6 122.6(7) . 1_554 ? C86 N9 Cd6 117.1(7) . 1_554 ? N9 C78 H78 120.0 . . ? C80 C78 N9 120.0 . . ? C80 C78 H78 120.0 . . ? C78 C80 H80 120.0 . . ? C82 C80 C78 120.0 . . ? C82 C80 H80 120.0 . . ? C80 C82 C84 120.0 . . ? C80 C82 C19 125.1(12) . . ? C84 C82 C19 114.8(12) . . ? C82 C84 H84 120.0 . . ? C86 C84 C82 120.0 . . ? C86 C84 H84 120.0 . . ? N9 C86 H86 120.0 . . ? C84 C86 N9 120.0 . . ? C84 C86 H86 120.0 . . ? C13 N10 C112 101.6(12) . . ? C103 N11 C76 104.8(15) . . ? C52 N12 C69 102.5(14) . . ? C36 N13 C38 97.2(14) . . ? C54 N14 C62 120.0 . . ? C54 N14 Cd1 120.1(6) . . ? C54 N14 Cd2 116.5(7) . . ? C62 N14 Cd1 119.7(6) . . ? C62 N14 Cd2 123.1(7) . . ? N14 C54 H54 120.0 . . ? C56 C54 N14 120.0 . . ? C56 C54 H54 120.0 . . ? C54 C56 H56 120.0 . . ? C58 C56 C54 120.0 . . ? C58 C56 H56 120.0 . . ? C56 C58 C60 120.0 . . ? C56 C58 C69 119.7(11) . . ? C60 C58 C69 120.3(11) . . ? C58 C60 H60 120.0 . . ? C62 C60 C58 120.0 . . ? C62 C60 H60 120.0 . . ? N14 C62 H62 120.0 . . ? C60 C62 N14 120.0 . . ? C60 C62 H62 120.0 . . ? C53 N15 C55 120.0 . . ? C53 N15 Cd4 112.7(7) . . ? C55 N15 Cd4 127.1(7) . . ? N15 C53 H53 120.0 . . ? C107 C53 N15 120.0 . . ? C107 C53 H53 120.0 . . ? C53 C107 H107 120.0 . . ? C53 C107 C27 120.0 . . ? C27 C107 H107 120.0 . . ? C107 C27 C38 118.0(13) . 1_556 ? C109 C27 C107 120.0 . . ? C109 C27 C38 122.0(13) . 1_556 ? C27 C109 H109 120.0 . . ? C27 C109 C55 120.0 . . ? C55 C109 H109 120.0 . . ? N15 C55 H55 120.0 . . ? C109 C55 N15 120.0 . . ? C109 C55 H55 120.0 . . ? C25 N16 C51 109.1(14) . . ? N1 C1 H1 121.3 . . ? C4 C1 N1 117.4(17) . . ? C4 C1 H1 121.3 . . ? C1 C4 H4 120.2 . . ? C1 C4 C6 119.6(18) . . ? C6 C4 H4 120.2 . . ? C8 C6 C4 112.2(16) . . ? C112 C6 C4 119.6(17) . . ? C112 C6 C8 128.2(18) . . ? C57 C7 C61 120.0 . . ? C57 C7 C33 119.1(12) . . ? C61 C7 C33 120.8(12) . . ? C7 C57 H57 120.0 . . ? C29 C57 C7 120.0 . . ? C29 C57 H57 120.0 . . ? C57 C29 H29 120.0 . . ? C57 C29 C59 120.0 . . ? C59 C29 H29 120.0 . . ? C29 C59 C15 120.0 . . ? C29 C59 C100 117.9(14) . . ? C15 C59 C100 121.8(14) . . ? C59 C15 H15 120.0 . . ? C61 C15 C59 120.0 . . ? C61 C15 H15 120.0 . . ? C7 C61 H61 120.0 . . ? C15 C61 C7 120.0 . . ? C15 C61 H61 120.0 . . ? C6 C8 H8 118.2 . . ? C111 C8 C6 123.5(18) . . ? C111 C8 H8 118.2 . . ? C12 C10 C20 120.0 . . ? C12 C10 C92 115.8(12) . . ? C20 C10 C92 123.8(12) . . ? C10 C12 H12 120.0 . . ? C14 C12 C10 120.0 . . ? C14 C12 H12 120.0 . . ? C12 C14 H14 120.0 . . ? C16 C14 C12 120.0 . . ? C16 C14 H14 120.0 . . ? C14 C16 C18 120.0 . . ? C14 C16 C83 119.6(12) . . ? C18 C16 C83 120.4(12) . . ? C16 C18 H18 120.0 . . ? C20 C18 C16 120.0 . . ? C20 C18 H18 120.0 . . ? C10 C20 H20 120.0 . . ? C18 C20 C10 120.0 . . ? C18 C20 H20 120.0 . . ? N10 C13 S4 130.9(14) . . ? C52 C13 S4 109.2(11) . . ? C52 C13 N10 119.6(13) . . ? N4 C19 S7 110.6(13) . . ? C82 C19 S7 129.6(14) . . ? C82 C19 N4 119.8(16) . . ? O4 C22 O6 133.1(15) . . ? O4 C22 C63 118.1(16) . . ? O6 C22 C63 103.5(13) . . ? O1 C24 O10 138.4(17) . . ? O1 C24 C35 114.7(15) . . ? O10 C24 C35 106.5(15) . . ? N16 C25 S5 133.2(17) . . ? C98 C25 S5 111.9(13) . . ? C98 C25 N16 112.1(14) . . ? N4 C31 S8 128.0(16) . . ? C103 C31 S8 114.2(12) . . ? C103 C31 N4 117.5(15) . . ? C71 C35 C24 120.9(11) . . ? C71 C35 C75 120.0 . . ? C75 C35 C24 119.1(11) . . ? C35 C71 H71 120.0 . . ? C9 C71 C35 120.0 . . ? C9 C71 H71 120.0 . . ? C71 C9 H9 120.0 . . ? C73 C9 C71 120.0 . . ? C73 C9 H9 120.0 . . ? C9 C73 C37 120.0 . . ? C9 C73 C77 118.5(11) . . ? C37 C73 C77 121.3(11) . . ? C73 C37 H37 120.0 . . ? C75 C37 C73 120.0 . . ? C75 C37 H37 120.0 . . ? C35 C75 H75 120.0 . . ? C37 C75 C35 120.0 . . ? C37 C75 H75 120.0 . . ? N13 C36 S6 125.5(15) . . ? C105 C36 S6 109.1(13) . . ? C105 C36 N13 125.3(15) . . ? N13 C38 S3 114.9(13) . . ? C27 C38 S3 123(5) 1_554 . ? C27 C38 N13 121(5) 1_554 . ? C42 C40 C50 120.0 . . ? C42 C40 C96 120.7(11) . . ? C50 C40 C96 119.2(11) . . ? C40 C42 H42 120.0 . . ? C40 C42 C44 120.0 . . ? C44 C42 H42 120.0 . . ? C42 C44 H44 120.0 . . ? C46 C44 C42 120.0 . . ? C46 C44 H44 120.0 . . ? C44 C46 C97 123.4(11) . . ? C48 C46 C44 120.0 . . ? C48 C46 C97 116.5(11) . . ? C46 C48 H48 120.0 . . ? C46 C48 C50 120.0 . . ? C50 C48 H48 120.0 . . ? C40 C50 H50 120.0 . . ? C48 C50 C40 120.0 . . ? C48 C50 H50 120.0 . . ? C95 C47 C99 120.0 . . ? C95 C47 C74 115.5(14) . . ? C99 C47 C74 124.2(14) . . ? C47 C95 H95 120.0 . . ? C47 C95 C3 120.0 . . ? C3 C95 H95 120.0 . . ? C95 C3 H3 120.0 . . ? C95 C3 C97 120.0 . . ? C97 C3 H3 120.0 . . ? C3 C97 C46 117.6(12) . . ? C49 C97 C46 122.4(12) . . ? C49 C97 C3 120.0 . . ? C97 C49 H49 120.0 . . ? C97 C49 C99 120.0 . . ? C99 C49 H49 120.0 . . ? C47 C99 H99 120.0 . . ? C49 C99 C47 120.0 . . ? C49 C99 H99 120.0 . . ? C68 C51 S2 121(4) 1_556 . ? N16 C51 S2 113.6(13) . . ? N16 C51 C68 125(4) . 1_556 ? N12 C52 S1 123.4(14) . . ? C13 C52 S1 113.5(11) . . ? C13 C52 N12 122.0(14) . . ? C2 C63 C22 126.0(12) . . ? C2 C63 C17 120.0 . . ? C17 C63 C22 113.1(12) . . ? C63 C2 H2 120.0 . . ? C65 C2 C63 120.0 . . ? C65 C2 H2 120.0 . . ? C2 C65 H65 120.0 . . ? C2 C65 C33 120.0 . . ? C33 C65 H65 120.0 . . ? C65 C33 C7 117.4(12) . . ? C67 C33 C7 122.5(12) . . ? C67 C33 C65 120.0 . . ? C33 C67 H67 120.0 . . ? C33 C67 C17 120.0 . . ? C17 C67 H67 120.0 . . ? C63 C17 H17 120.0 . . ? C67 C17 C63 120.0 . . ? C67 C17 H17 120.0 . . ? N12 C69 S4 114.8(12) . . ? C58 C69 S4 122.9(13) . . ? C58 C69 N12 122.0(15) . . ? O3 C74 O11 120(2) . . ? O3 C74 C47 120(2) . . ? O11 C74 C47 113.4(19) . . ? C91 C76 S8 118.2(13) . . ? C91 C76 N11 128.6(15) . . ? N11 C76 S8 113.3(11) . . ? C39 C77 C73 121.3(12) . . ? C39 C77 C41 120.0 . . ? C41 C77 C73 118.7(12) . . ? C77 C39 H39 120.0 . . ? C77 C39 C79 120.0 . . ? C79 C39 H39 120.0 . . ? C39 C79 H79 120.0 . . ? C5 C79 C39 120.0 . . ? C5 C79 H79 120.0 . . ? C79 C5 C81 120.0 . . ? C79 C5 C88 116.5(14) . . ? C81 C5 C88 123.4(14) . . ? C5 C81 H81 120.0 . . ? C41 C81 C5 120.0 . . ? C41 C81 H81 120.0 . . ? C77 C41 H41 120.0 . . ? C81 C41 C77 120.0 . . ? C81 C41 H41 120.0 . . ? C21 C83 C16 117.9(12) . . ? C21 C83 C11 120.0 . . ? C11 C83 C16 122.1(12) . . ? C83 C21 H21 120.0 . . ? C85 C21 C83 120.0 . . ? C85 C21 H21 120.0 . . ? C21 C85 H85 120.0 . . ? C43 C85 C21 120.0 . . ? C43 C85 H85 120.0 . . ? C85 C43 C94 121.3(14) . . ? C87 C43 C85 120.0 . . ? C87 C43 C94 118.6(14) . . ? C43 C87 H87 120.0 . . ? C43 C87 C11 120.0 . . ? C11 C87 H87 120.0 . . ? C83 C11 H11 120.0 . . ? C87 C11 C83 120.0 . . ? C87 C11 H11 120.0 . . ? O2 C88 C5 123(2) . . ? O2 C88 Cd8 57.0(10) . 2_746 ? O16 C88 O2 120.1(19) . . ? O16 C88 C5 117(2) . . ? O16 C88 Cd8 63.5(12) . 2_746 ? C5 C88 Cd8 175.1(17) . 2_746 ? C30 C90 S6 119.5(13) . . ? C30 C90 N8 126.1(16) . . ? N8 C90 S6 114.2(13) . . ? O5 C92 O14 114.6(19) . . ? O5 C92 C10 125.9(19) . . ? O14 C92 C10 114.8(18) . . ? O7 C94 O15 127(3) . . ? O7 C94 C43 115(2) . . ? O15 C94 C43 118(2) . . ? O9 C96 C40 118.0(17) . . ? O9 C96 Cd1 62.5(11) . . ? O13 C96 O9 125(2) . . ? O13 C96 C40 116.5(18) . . ? O13 C96 Cd1 62.5(11) . . ? C40 C96 Cd1 176.9(15) . . ? N7 C98 S2 125.2(14) . . ? C25 C98 S2 117.7(12) . . ? C25 C98 N7 116.9(13) . . ? O8 C100 O12 112.9(19) . . ? O8 C100 C59 122(2) . . ? O8 C100 Cd4 61.5(12) . 2_445 ? O8 C100 Cd5 59.8(12) . 2_445 ? O12 C100 Cd4 51.4(10) . 2_445 ? O12 C100 Cd5 56.7(10) . 2_445 ? C59 C100 O12 125.3(19) . . ? C59 C100 Cd4 176.6(17) . 2_445 ? C59 C100 Cd5 163.1(18) . 2_445 ? Cd4 C100 Cd5 16.3(2) 2_445 2_445 ? C106 C101 S5 123.6(13) . . ? C106 C101 N7 124.2(16) . . ? N7 C101 S5 112.2(12) . . ? N11 C103 S7 127.0(18) . . ? N11 C103 C31 120.6(16) . . ? C31 C103 S7 112.0(14) . . ? N8 C105 S3 129.8(16) . . ? N8 C105 C36 120.5(14) . . ? C36 C105 S3 109.3(14) . . ? N1 C111 C8 124(2) . . ? N1 C111 H111 118.2 . . ? C8 C111 H111 118.2 . . ? N10 C112 S1 114.5(10) . . ? C6 C112 S1 122.5(13) . . ? C6 C112 N10 122.7(15) . . ? O4 Cd1 O9 132.2(5) . . ? O4 Cd1 O13 83.2(5) . . ? O4 Cd1 N1 83.6(6) . 1_556 ? O4 Cd1 N14 91.1(5) . . ? O4 Cd1 C96 107.2(6) . . ? O5 Cd1 O4 126.8(5) . . ? O5 Cd1 O9 101.0(5) . . ? O5 Cd1 O13 149.0(5) . . ? O5 Cd1 N1 96.4(6) . 1_556 ? O5 Cd1 N14 87.5(5) . . ? O5 Cd1 C96 125.6(6) . . ? O9 Cd1 O13 49.6(4) . . ? O9 Cd1 C96 25.7(5) . . ? O13 Cd1 C96 24.1(5) . . ? N1 Cd1 O9 91.5(6) 1_556 . ? N1 Cd1 O13 94.4(5) 1_556 . ? N1 Cd1 C96 95.1(6) 1_556 . ? N14 Cd1 O9 91.4(5) . . ? N14 Cd1 O13 84.1(4) . . ? N14 Cd1 N1 174.6(5) . 1_556 ? N14 Cd1 C96 85.7(6) . . ? O6 Cd4 C100 114.4(6) . 2_455 ? O8 Cd4 O6 87.6(5) 2_455 . ? O8 Cd4 C100 27.0(6) 2_455 2_455 ? O12 Cd4 O6 146.8(6) 2_455 . ? O12 Cd4 O8 59.4(6) 2_455 2_455 ? O12 Cd4 O14 93.0(6) 2_455 . ? O12 Cd4 N6 97.6(6) 2_455 . ? O12 Cd4 N15 92.4(6) 2_455 . ? O12 Cd4 C100 32.4(6) 2_455 2_455 ? O14 Cd4 O6 119.3(5) . . ? O14 Cd4 O8 151.7(5) . 2_455 ? O14 Cd4 N15 96.6(5) . . ? O14 Cd4 C100 125.0(6) . 2_455 ? N6 Cd4 O6 76.6(5) . . ? N6 Cd4 O8 88.7(5) . 2_455 ? N6 Cd4 O14 89.0(4) . . ? N6 Cd4 N15 168.3(5) . . ? N6 Cd4 C100 92.4(6) . 2_455 ? N15 Cd4 O6 91.7(5) . . ? N15 Cd4 O8 91.2(5) . 2_455 ? N15 Cd4 C100 92.7(7) . 2_455 ? O3 Cd6 O7 147.6(6) . 1_545 ? O3 Cd6 O10 128.3(6) . . ? O3 Cd6 O15 96.1(6) . 1_545 ? O3 Cd6 N3 89.9(6) . . ? O3 Cd6 N9 89.9(6) . 1_556 ? O7 Cd6 O15 51.5(5) 1_545 1_545 ? O10 Cd6 O7 82.9(6) . 1_545 ? O10 Cd6 O15 133.1(6) . 1_545 ? O10 Cd6 N9 99.0(5) . 1_556 ? N3 Cd6 O7 85.6(6) . 1_545 ? N3 Cd6 O10 81.9(5) . . ? N3 Cd6 O15 84.0(6) . 1_545 ? N3 Cd6 N9 179.0(4) . 1_556 ? N9 Cd6 O7 94.0(6) 1_556 1_545 ? N9 Cd6 O15 95.0(6) 1_556 1_545 ? O1 Cd8 N5 81.1(5) . . ? O1 Cd8 C88 116.4(7) . 2_756 ? O2 Cd8 O1 148.7(5) 2_756 . ? O2 Cd8 O11 89.5(5) 2_756 . ? O2 Cd8 O16 60.3(6) 2_756 2_756 ? O2 Cd8 N2 93.9(5) 2_756 . ? O2 Cd8 N5 96.2(5) 2_756 . ? O2 Cd8 C88 32.5(7) 2_756 2_756 ? O11 Cd8 O1 121.3(5) . . ? O11 Cd8 O16 149.7(5) . 2_756 ? O11 Cd8 N2 94.7(5) . . ? O11 Cd8 N5 88.0(4) . . ? O11 Cd8 C88 122.0(7) . 2_756 ? O16 Cd8 O1 88.5(5) 2_756 . ? O16 Cd8 N5 92.3(5) 2_756 . ? O16 Cd8 C88 27.9(6) 2_756 2_756 ? N2 Cd8 O1 88.9(5) . . ? N2 Cd8 O16 90.5(5) . 2_756 ? N2 Cd8 N5 169.6(4) . . ? N2 Cd8 C88 90.4(6) . 2_756 ? N5 Cd8 C88 96.7(6) . 2_756 ? O4 Cd2 O13 82.0(5) . . ? O5 Cd2 O4 119.2(6) . . ? O5 Cd2 O13 135.4(5) . . ? N14 Cd2 O4 113.6(6) . . ? N14 Cd2 O5 104.2(7) . . ? N14 Cd2 O13 100.8(6) . . ? O3 Cd3 O15 85.9(6) . 1_545 ? N3 Cd3 O3 127.4(11) . . ? N3 Cd3 O15 123.7(10) . 1_545 ? O6 Cd5 O14 113.1(5) . . ? O6 Cd5 C100 114.8(7) . 2_455 ? O8 Cd5 O6 88.7(6) 2_455 . ? O8 Cd5 O14 137.4(6) 2_455 . ? O8 Cd5 C100 26.7(6) 2_455 2_455 ? O12 Cd5 O6 138.3(7) 2_455 . ? O12 Cd5 O8 57.6(6) 2_455 2_455 ? O12 Cd5 O14 84.2(6) 2_455 . ? O12 Cd5 C100 32.3(6) 2_455 2_455 ? O14 Cd5 C100 116.2(7) . 2_455 ? N6 Cd5 O6 93.8(7) . . ? N6 Cd5 O8 111.8(6) . 2_455 ? N6 Cd5 O12 119.9(7) . 2_455 ? N6 Cd5 O14 103.1(6) . . ? N6 Cd5 C100 113.0(8) . 2_455 ? O2 Cd7 O11 74.4(5) 2_756 . ? N2 Cd7 O2 133.9(11) . 2_756 ? N2 Cd7 O11 137.7(10) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C52 1.618(14) . ? S1 C112 1.800(16) . ? S2 C51 1.755(18) . ? S2 C98 1.698(14) . ? S3 C38 1.80(2) . ? S3 C105 1.625(15) . ? S4 C13 1.706(14) . ? S4 C69 1.799(18) . ? S5 C25 1.627(15) . ? S5 C101 1.730(18) . ? S6 C36 1.696(16) . ? S6 C90 1.769(18) . ? S7 C19 1.692(19) . ? S7 C103 1.598(17) . ? S8 C31 1.681(16) . ? S8 C76 1.813(17) . ? O1 C24 1.29(2) . ? O1 Cd8 2.374(13) . ? O2 C88 1.41(3) . ? O2 Cd8 2.204(15) 2_746 ? O2 Cd7 2.588(16) 2_746 ? O3 C74 1.05(2) . ? O3 Cd6 2.153(16) . ? O3 Cd3 2.489(17) . ? O4 C22 1.26(2) . ? O4 Cd1 2.322(13) . ? O4 Cd2 2.339(15) . ? O5 C92 1.08(2) . ? O5 Cd1 2.129(13) . ? O5 Cd2 2.276(14) . ? O6 C22 1.42(2) . ? O6 Cd4 2.432(15) . ? O6 Cd5 2.393(16) . ? O7 C94 1.19(3) . ? O7 Cd6 2.463(15) 1_565 ? O8 C100 1.23(3) . ? O8 Cd4 2.378(13) 2_445 ? O8 Cd5 2.367(15) 2_445 ? O9 C96 1.19(2) . ? O9 Cd1 2.437(14) . ? O10 C24 1.46(2) . ? O10 Cd6 2.311(14) . ? O11 C74 1.27(3) . ? O11 Cd8 2.274(13) . ? O11 Cd7 2.628(15) . ? O12 C100 1.46(3) . ? O12 Cd4 2.128(16) 2_445 ? O12 Cd5 2.285(18) 2_445 ? O13 C96 1.12(2) . ? O13 Cd1 2.440(12) . ? O13 Cd2 2.482(13) . ? O14 C92 1.16(2) . ? O14 Cd4 2.303(13) . ? O14 Cd5 2.505(14) . ? O15 C94 1.22(3) . ? O15 Cd6 2.504(17) 1_565 ? O15 Cd3 2.603(19) 1_565 ? O16 C88 1.23(3) . ? O16 Cd8 2.352(14) 2_746 ? N1 C1 1.47(3) . ? N1 C111 1.12(2) . ? N1 Cd1 2.410(17) 1_554 ? N2 C64 1.3900 . ? N2 C72 1.3900 . ? N2 Cd8 2.300(8) . ? N2 Cd7 0.917(10) . ? C64 H64 0.9300 . ? C64 C66 1.3900 . ? C66 H66 0.9300 . ? C66 C68 1.3900 . ? C68 C70 1.3900 . ? C68 C51 1.486(19) 1_554 ? C70 H70 0.9300 . ? C70 C72 1.3900 . ? C72 H72 0.9300 . ? N3 C89 1.3900 . ? N3 C93 1.3900 . ? N3 Cd6 2.268(8) . ? N3 Cd3 0.908(10) . ? C89 H89 0.9300 . ? C89 C45 1.3900 . ? C45 H45 0.9300 . ? C45 C91 1.3900 . ? C91 C23 1.3900 . ? C91 C76 1.457(17) . ? C23 H23 0.9300 . ? C23 C93 1.3900 . ? C93 H93 0.9300 . ? N4 C19 1.464(19) . ? N4 C31 1.392(19) . ? N5 C102 1.3900 . ? N5 C110 1.3900 . ? N5 Cd8 2.387(8) . ? C102 H102 0.9300 . ? C102 C104 1.3900 . ? C104 H104 0.9300 . ? C104 C106 1.3900 . ? C106 C108 1.3900 . ? C106 C101 1.361(18) . ? C108 H108 0.9300 . ? C108 C110 1.3900 . ? C110 H110 0.9300 . ? N6 C26 1.3900 . ? N6 C34 1.3900 . ? N6 Cd4 2.282(8) . ? N6 Cd5 1.526(11) . ? C26 H26 0.9300 . ? C26 C28 1.3900 . ? C28 H28 0.9300 . ? C28 C30 1.3900 . ? C30 C32 1.3900 . ? C30 C90 1.421(19) . ? C32 H32 0.9300 . ? C32 C34 1.3900 . ? C34 H34 0.9300 . ? N7 C98 1.420(18) . ? N7 C101 1.427(18) . ? N8 C90 1.440(19) . ? N8 C105 1.375(19) . ? N9 C78 1.3900 . ? N9 C86 1.3900 . ? N9 Cd6 2.361(9) 1_554 ? C78 H78 0.9300 . ? C78 C80 1.3900 . ? C80 H80 0.9300 . ? C80 C82 1.3900 . ? C82 C84 1.3900 . ? C82 C19 1.45(2) . ? C84 H84 0.9300 . ? C84 C86 1.3900 . ? C86 H86 0.9300 . ? N10 C13 1.431(18) . ? N10 C112 1.467(18) . ? N11 C76 1.46(2) . ? N11 C103 1.333(19) . ? N12 C52 1.430(18) . ? N12 C69 1.437(19) . ? N13 C36 1.46(2) . ? N13 C38 1.53(2) . ? N14 C54 1.3900 . ? N14 C62 1.3900 . ? N14 Cd1 2.355(8) . ? N14 Cd2 1.624(10) . ? C54 H54 0.9300 . ? C54 C56 1.3900 . ? C56 H56 0.9300 . ? C56 C58 1.3900 . ? C58 C60 1.3900 . ? C58 C69 1.407(18) . ? C60 H60 0.9300 . ? C60 C62 1.3900 . ? C62 H62 0.9300 . ? N15 C53 1.3900 . ? N15 C55 1.3900 . ? N15 Cd4 2.360(9) . ? C53 H53 0.9300 . ? C53 C107 1.3900 . ? C107 H107 0.9300 . ? C107 C27 1.3900 . ? C27 C109 1.3900 . ? C27 C38 1.45(2) 1_556 ? C109 H109 0.9300 . ? C109 C55 1.3900 . ? C55 H55 0.9300 . ? N16 C25 1.368(18) . ? N16 C51 1.440(19) . ? C1 H1 0.9300 . ? C1 C4 1.38(3) . ? C4 H4 0.9300 . ? C4 C6 1.48(3) . ? C6 C8 1.39(3) . ? C6 C112 1.33(2) . ? C7 C57 1.3900 . ? C7 C61 1.3900 . ? C7 C33 1.479(14) . ? C57 H57 0.9300 . ? C57 C29 1.3900 . ? C29 H29 0.9300 . ? C29 C59 1.3900 . ? C59 C15 1.3900 . ? C59 C100 1.44(2) . ? C15 H15 0.9300 . ? C15 C61 1.3900 . ? C61 H61 0.9300 . ? C8 H8 0.9300 . ? C8 C111 1.39(3) . ? C10 C12 1.3900 . ? C10 C20 1.3900 . ? C10 C92 1.45(2) . ? C12 H12 0.9300 . ? C12 C14 1.3900 . ? C14 H14 0.9300 . ? C14 C16 1.3900 . ? C16 C18 1.3900 . ? C16 C83 1.523(14) . ? C18 H18 0.9300 . ? C18 C20 1.3900 . ? C20 H20 0.9300 . ? C13 C52 1.386(19) . ? C22 C63 1.538(11) . ? C24 C35 1.50(2) . ? C25 C98 1.36(2) . ? C31 C103 1.34(2) . ? C35 C71 1.3900 . ? C35 C75 1.3900 . ? C71 H71 0.9300 . ? C71 C9 1.3900 . ? C9 H9 0.9300 . ? C9 C73 1.3900 . ? C73 C37 1.3900 . ? C73 C77 1.539(14) . ? C37 H37 0.9300 . ? C37 C75 1.3900 . ? C75 H75 0.9300 . ? C36 C105 1.41(2) . ? C40 C42 1.3900 . ? C40 C50 1.3900 . ? C40 C96 1.53(2) . ? C42 H42 0.9300 . ? C42 C44 1.3900 . ? C44 H44 0.9300 . ? C44 C46 1.3900 . ? C46 C48 1.3900 . ? C46 C97 1.546(14) . ? C48 H48 0.9300 . ? C48 C50 1.3900 . ? C50 H50 0.9300 . ? C47 C95 1.3900 . ? C47 C99 1.3900 . ? C47 C74 1.48(2) . ? C95 H95 0.9300 . ? C95 C3 1.3900 . ? C3 H3 0.9300 . ? C3 C97 1.3900 . ? C97 C49 1.3900 . ? C49 H49 0.9300 . ? C49 C99 1.3900 . ? C99 H99 0.9300 . ? C63 C2 1.3900 . ? C63 C17 1.3900 . ? C2 H2 0.9300 . ? C2 C65 1.3900 . ? C65 H65 0.9300 . ? C65 C33 1.3900 . ? C33 C67 1.3900 . ? C67 H67 0.9300 . ? C67 C17 1.3900 . ? C17 H17 0.9300 . ? C77 C39 1.3900 . ? C77 C41 1.3900 . ? C39 H39 0.9300 . ? C39 C79 1.3900 . ? C79 H79 0.9300 . ? C79 C5 1.3900 . ? C5 C81 1.3900 . ? C5 C88 1.50(2) . ? C81 H81 0.9300 . ? C81 C41 1.3900 . ? C41 H41 0.9300 . ? C83 C21 1.3900 . ? C83 C11 1.3900 . ? C21 H21 0.9300 . ? C21 C85 1.3900 . ? C85 H85 0.9300 . ? C85 C43 1.3900 . ? C43 C87 1.3900 . ? C43 C94 1.53(3) . ? C87 H87 0.9300 . ? C87 C11 1.3900 . ? C11 H11 0.9300 . ? C88 Cd8 2.63(2) 2_746 ? C96 Cd1 2.75(2) . ? C100 Cd4 2.71(2) 2_445 ? C100 Cd5 2.73(2) 2_445 ? C111 H111 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S4 C13 C52 S1 166.4(13) . . . . ? S4 C13 C52 N12 -2(3) . . . . ? S5 C25 C98 S2 170.9(15) . . . . ? S5 C25 C98 N7 -4(3) . . . . ? S6 C36 C105 S3 -172.8(15) . . . . ? S6 C36 C105 N8 0(4) . . . . ? S8 C31 C103 S7 -176.9(16) . . . . ? S8 C31 C103 N11 -3(4) . . . . ? O1 C24 C35 C71 -170.6(14) . . . . ? O1 C24 C35 C75 8(2) . . . . ? O4 C22 C63 C2 -161.5(15) . . . . ? O4 C22 C63 C17 29(2) . . . . ? O6 C22 C63 C2 -4(2) . . . . ? O6 C22 C63 C17 -172.8(12) . . . . ? O10 C24 C35 C71 16(2) . . . . ? O10 C24 C35 C75 -166.2(13) . . . . ? N1 C1 C4 C6 1(3) . . . . ? N2 C64 C66 C68 0.0 . . . . ? C64 N2 C72 C70 0.0 . . . . ? C64 N2 Cd7 O2 103.7(16) . . . 2_756 ? C64 N2 Cd7 O11 -136.1(11) . . . . ? C64 C66 C68 C70 0.0 . . . . ? C64 C66 C68 C51 -179.9(17) . . . 1_554 ? C66 C68 C70 C72 0.0 . . . . ? C68 C70 C72 N2 0.0 . . . . ? C72 N2 C64 C66 0.0 . . . . ? C72 N2 Cd7 O2 -75.1(12) . . . 2_756 ? C72 N2 Cd7 O11 45.1(16) . . . . ? N3 C89 C45 C91 0.0 . . . . ? C89 N3 C93 C23 0.0 . . . . ? C89 N3 Cd3 O3 -48.9(12) . . . . ? C89 N3 Cd3 O15 64.8(12) . . . 1_545 ? C89 C45 C91 C23 0.0 . . . . ? C89 C45 C91 C76 179.2(16) . . . . ? C45 C91 C23 C93 0.0 . . . . ? C45 C91 C76 S8 0(2) . . . . ? C45 C91 C76 N11 -178.8(18) . . . . ? C91 C23 C93 N3 0.0 . . . . ? C23 C91 C76 S8 179.5(11) . . . . ? C23 C91 C76 N11 0(3) . . . . ? C93 N3 C89 C45 0.0 . . . . ? C93 N3 Cd3 O3 139.5(11) . . . . ? C93 N3 Cd3 O15 -106.8(12) . . . 1_545 ? N4 C31 C103 S7 -3(4) . . . . ? N4 C31 C103 N11 171(2) . . . . ? N5 C102 C104 C106 0.0 . . . . ? C102 N5 C110 C108 0.0 . . . . ? C102 C104 C106 C108 0.0 . . . . ? C102 C104 C106 C101 -178.7(17) . . . . ? C104 C106 C108 C110 0.0 . . . . ? C104 C106 C101 S5 -9(2) . . . . ? C104 C106 C101 N7 175.0(17) . . . . ? C106 C108 C110 N5 0.0 . . . . ? C108 C106 C101 S5 172.6(12) . . . . ? C108 C106 C101 N7 -4(3) . . . . ? C110 N5 C102 C104 0.0 . . . . ? N6 C26 C28 C30 0.0 . . . . ? C26 N6 C34 C32 0.0 . . . . ? C26 N6 Cd5 O6 45.2(8) . . . . ? C26 N6 Cd5 O8 -45.0(9) . . . 2_455 ? C26 N6 Cd5 O12 -109.2(9) . . . 2_455 ? C26 N6 Cd5 O14 160.0(7) . . . . ? C26 N6 Cd5 C100 -73.8(10) . . . 2_455 ? C26 C28 C30 C32 0.0 . . . . ? C26 C28 C30 C90 177.3(17) . . . . ? C28 C30 C32 C34 0.0 . . . . ? C28 C30 C90 S6 0(2) . . . . ? C28 C30 C90 N8 173.7(18) . . . . ? C30 C32 C34 N6 0.0 . . . . ? C32 C30 C90 S6 177.3(12) . . . . ? C32 C30 C90 N8 -9(3) . . . . ? C34 N6 C26 C28 0.0 . . . . ? C34 N6 Cd5 O6 -147.5(8) . . . . ? C34 N6 Cd5 O8 122.3(8) . . . 2_455 ? C34 N6 Cd5 O12 58.1(10) . . . 2_455 ? C34 N6 Cd5 O14 -32.8(9) . . . . ? C34 N6 Cd5 C100 93.5(9) . . . 2_455 ? N9 C78 C80 C82 0.0 . . . . ? C78 N9 C86 C84 0.0 . . . . ? C78 C80 C82 C84 0.0 . . . . ? C78 C80 C82 C19 -176.6(19) . . . . ? C80 C82 C84 C86 0.0 . . . . ? C80 C82 C19 S7 -178.7(15) . . . . ? C80 C82 C19 N4 1(3) . . . . ? C82 C84 C86 N9 0.0 . . . . ? C84 C82 C19 S7 5(3) . . . . ? C84 C82 C19 N4 -175.3(17) . . . . ? C86 N9 C78 C80 0.0 . . . . ? N10 C13 C52 S1 -8(3) . . . . ? N10 C13 C52 N12 -176(2) . . . . ? N13 C36 C105 S3 3(4) . . . . ? N13 C36 C105 N8 176(2) . . . . ? N14 C54 C56 C58 0.0 . . . . ? C54 N14 C62 C60 0.0 . . . . ? C54 N14 Cd2 O4 -19.2(10) . . . . ? C54 N14 Cd2 O5 -150.6(7) . . . . ? C54 N14 Cd2 O13 66.7(8) . . . . ? C54 C56 C58 C60 0.0 . . . . ? C54 C56 C58 C69 178.1(17) . . . . ? C56 C58 C60 C62 0.0 . . . . ? C56 C58 C69 S4 178.2(11) . . . . ? C56 C58 C69 N12 4(3) . . . . ? C58 C60 C62 N14 0.0 . . . . ? C60 C58 C69 S4 -4(2) . . . . ? C60 C58 C69 N12 -177.7(16) . . . . ? C62 N14 C54 C56 0.0 . . . . ? C62 N14 Cd2 O4 153.5(8) . . . . ? C62 N14 Cd2 O5 22.2(9) . . . . ? C62 N14 Cd2 O13 -120.6(8) . . . . ? N15 C53 C107 C27 0.0 . . . . ? C53 N15 C55 C109 0.0 . . . . ? C53 C107 C27 C109 0.0 . . . . ? C53 C107 C27 C38 -178(2) . . . 1_556 ? C107 C27 C109 C55 0.0 . . . . ? C27 C109 C55 N15 0.0 . . . . ? C55 N15 C53 C107 0.0 . . . . ? N16 C25 C98 S2 7(3) . . . . ? N16 C25 C98 N7 -168(2) . . . . ? C1 N1 C111 C8 -3(4) . . . . ? C1 C4 C6 C8 -7(3) . . . . ? C1 C4 C6 C112 176(2) . . . . ? C4 C6 C8 C111 8(3) . . . . ? C4 C6 C112 S1 175.9(16) . . . . ? C4 C6 C112 N10 2(3) . . . . ? C6 C8 C111 N1 -3(4) . . . . ? C7 C57 C29 C59 0.0 . . . . ? C7 C33 C67 C17 176.9(17) . . . . ? C57 C7 C61 C15 0.0 . . . . ? C57 C7 C33 C65 -53.3(16) . . . . ? C57 C7 C33 C67 129.7(12) . . . . ? C57 C29 C59 C15 0.0 . . . . ? C57 C29 C59 C100 -174(2) . . . . ? C29 C59 C15 C61 0.0 . . . . ? C29 C59 C100 O8 -179(2) . . . . ? C29 C59 C100 O12 2(3) . . . . ? C29 C59 C100 Cd5 -89(6) . . . 2_445 ? C59 C15 C61 C7 0.0 . . . . ? C15 C59 C100 O8 7(3) . . . . ? C15 C59 C100 O12 -171.9(18) . . . . ? C15 C59 C100 Cd5 97(5) . . . 2_445 ? C61 C7 C57 C29 0.0 . . . . ? C61 C7 C33 C65 130.5(11) . . . . ? C61 C7 C33 C67 -46.5(19) . . . . ? C8 C6 C112 S1 -1(3) . . . . ? C8 C6 C112 N10 -174(2) . . . . ? C10 C12 C14 C16 0.0 . . . . ? C12 C10 C20 C18 0.0 . . . . ? C12 C10 C92 O5 -37(3) . . . . ? C12 C10 C92 O14 169.0(16) . . . . ? C12 C14 C16 C18 0.0 . . . . ? C12 C14 C16 C83 179.8(16) . . . . ? C14 C16 C18 C20 0.0 . . . . ? C14 C16 C83 C21 45.6(17) . . . . ? C14 C16 C83 C11 -133.2(12) . . . . ? C16 C18 C20 C10 0.0 . . . . ? C16 C83 C21 C85 -178.8(17) . . . . ? C16 C83 C11 C87 178.7(18) . . . . ? C18 C16 C83 C21 -134.6(12) . . . . ? C18 C16 C83 C11 46.7(19) . . . . ? C20 C10 C12 C14 0.0 . . . . ? C20 C10 C92 O5 151(2) . . . . ? C20 C10 C92 O14 -4(3) . . . . ? C13 S4 C69 N12 -9.7(19) . . . . ? C13 S4 C69 C58 176(2) . . . . ? C13 N10 C112 S1 3(2) . . . . ? C13 N10 C112 C6 177(2) . . . . ? C19 S7 C103 N11 -172(3) . . . . ? C19 S7 C103 C31 1(3) . . . . ? C19 N4 C31 S8 176(2) . . . . ? C19 N4 C31 C103 4(3) . . . . ? C19 C82 C84 C86 176.9(17) . . . . ? C22 C63 C2 C65 -168.4(17) . . . . ? C22 C63 C17 C67 169.8(15) . . . . ? C24 C35 C71 C9 178.2(16) . . . . ? C24 C35 C75 C37 -178.3(16) . . . . ? C25 S5 C101 C106 177(2) . . . . ? C25 S5 C101 N7 -6.2(19) . . . . ? C25 N16 C51 S2 10(3) . . . . ? C25 N16 C51 C68 -176(6) . . . 1_556 ? C31 S8 C76 C91 -177.6(19) . . . . ? C31 S8 C76 N11 2(2) . . . . ? C31 N4 C19 S7 -2(3) . . . . ? C31 N4 C19 C82 177(2) . . . . ? C35 C71 C9 C73 0.0 . . . . ? C71 C35 C75 C37 0.0 . . . . ? C71 C9 C73 C37 0.0 . . . . ? C71 C9 C73 C77 -175.6(16) . . . . ? C9 C73 C37 C75 0.0 . . . . ? C9 C73 C77 C39 128.2(12) . . . . ? C9 C73 C77 C41 -50.6(17) . . . . ? C73 C37 C75 C35 0.0 . . . . ? C73 C77 C39 C79 -178.8(18) . . . . ? C73 C77 C41 C81 178.8(17) . . . . ? C37 C73 C77 C39 -47.3(18) . . . . ? C37 C73 C77 C41 133.9(11) . . . . ? C75 C35 C71 C9 0.0 . . . . ? C36 S6 C90 C30 -179(2) . . . . ? C36 S6 C90 N8 6(2) . . . . ? C36 N13 C38 S3 -5(3) . . . . ? C36 N13 C38 C27 -177(7) . . . 1_554 ? C38 S3 C105 N8 -177(3) . . . . ? C38 S3 C105 C36 -5(2) . . . . ? C38 N13 C36 S6 176(2) . . . . ? C38 N13 C36 C105 1(3) . . . . ? C38 C27 C109 C55 178(2) 1_556 . . . ? C40 C42 C44 C46 0.0 . . . . ? C42 C40 C50 C48 0.0 . . . . ? C42 C40 C96 O9 -167.2(18) . . . . ? C42 C40 C96 O13 23(3) . . . . ? C42 C44 C46 C48 0.0 . . . . ? C42 C44 C46 C97 175.6(18) . . . . ? C44 C46 C48 C50 0.0 . . . . ? C44 C46 C97 C3 35.4(19) . . . . ? C44 C46 C97 C49 -143.8(12) . . . . ? C46 C48 C50 C40 0.0 . . . . ? C46 C97 C49 C99 179.2(18) . . . . ? C48 C46 C97 C3 -148.9(11) . . . . ? C48 C46 C97 C49 31.9(18) . . . . ? C50 C40 C42 C44 0.0 . . . . ? C50 C40 C96 O9 9(3) . . . . ? C50 C40 C96 O13 -160.1(17) . . . . ? C47 C95 C3 C97 0.0 . . . . ? C95 C47 C99 C49 0.0 . . . . ? C95 C47 C74 O3 -38(3) . . . . ? C95 C47 C74 O11 171.2(16) . . . . ? C95 C3 C97 C46 -179.3(17) . . . . ? C95 C3 C97 C49 0.0 . . . . ? C3 C97 C49 C99 0.0 . . . . ? C97 C46 C48 C50 -175.9(17) . . . . ? C97 C49 C99 C47 0.0 . . . . ? C99 C47 C95 C3 0.0 . . . . ? C99 C47 C74 O3 149(2) . . . . ? C99 C47 C74 O11 -2(3) . . . . ? C51 S2 C98 N7 174(2) . . . . ? C51 S2 C98 C25 -1(2) . . . . ? C51 C68 C70 C72 179.9(16) 1_554 . . . ? C51 N16 C25 S5 -170(2) . . . . ? C51 N16 C25 C98 -11(3) . . . . ? C52 S1 C112 N10 -6.6(18) . . . . ? C52 S1 C112 C6 179(2) . . . . ? C52 N12 C69 S4 9(2) . . . . ? C52 N12 C69 C58 -176(2) . . . . ? C63 C2 C65 C33 0.0 . . . . ? C2 C63 C17 C67 0.0 . . . . ? C2 C65 C33 C7 -177.1(16) . . . . ? C2 C65 C33 C67 0.0 . . . . ? C65 C33 C67 C17 0.0 . . . . ? C33 C7 C57 C29 -176.2(18) . . . . ? C33 C7 C61 C15 176.1(18) . . . . ? C33 C67 C17 C63 0.0 . . . . ? C17 C63 C2 C65 0.0 . . . . ? C69 S4 C13 N10 179(2) . . . . ? C69 S4 C13 C52 6.3(19) . . . . ? C69 N12 C52 S1 -172.1(18) . . . . ? C69 N12 C52 C13 -5(3) . . . . ? C69 C58 C60 C62 -178.1(17) . . . . ? C74 C47 C95 C3 -173.7(18) . . . . ? C74 C47 C99 C49 173(2) . . . . ? C76 S8 C31 N4 -172(3) . . . . ? C76 S8 C31 C103 1(2) . . . . ? C76 C91 C23 C93 -179.3(15) . . . . ? C76 N11 C103 S7 177(2) . . . . ? C76 N11 C103 C31 4(4) . . . . ? C77 C73 C37 C75 175.4(17) . . . . ? C77 C39 C79 C5 0.0 . . . . ? C39 C77 C41 C81 0.0 . . . . ? C39 C79 C5 C81 0.0 . . . . ? C39 C79 C5 C88 -176.3(19) . . . . ? C79 C5 C81 C41 0.0 . . . . ? C79 C5 C88 O2 -4(3) . . . . ? C79 C5 C88 O16 177.6(18) . . . . ? C5 C81 C41 C77 0.0 . . . . ? C81 C5 C88 O2 -179.7(16) . . . . ? C81 C5 C88 O16 2(3) . . . . ? C41 C77 C39 C79 0.0 . . . . ? C83 C16 C18 C20 -179.8(17) . . . . ? C83 C21 C85 C43 0.0 . . . . ? C21 C83 C11 C87 0.0 . . . . ? C21 C85 C43 C87 0.0 . . . . ? C21 C85 C43 C94 -176(2) . . . . ? C85 C43 C87 C11 0.0 . . . . ? C85 C43 C94 O7 3(4) . . . . ? C85 C43 C94 O15 -172(2) . . . . ? C43 C87 C11 C83 0.0 . . . . ? C87 C43 C94 O7 -172(2) . . . . ? C87 C43 C94 O15 12(4) . . . . ? C11 C83 C21 C85 0.0 . . . . ? C88 C5 C81 C41 176(2) . . . . ? C90 S6 C36 N13 -179(2) . . . . ? C90 S6 C36 C105 -3(2) . . . . ? C90 C30 C32 C34 -177.3(17) . . . . ? C90 N8 C105 S3 175(2) . . . . ? C90 N8 C105 C36 5(3) . . . . ? C92 C10 C12 C14 -172.9(16) . . . . ? C92 C10 C20 C18 172.3(17) . . . . ? C94 C43 C87 C11 176(2) . . . . ? C96 C40 C42 C44 176.5(17) . . . . ? C96 C40 C50 C48 -176.5(17) . . . . ? C98 S2 C51 C68 -180(6) . . . 1_556 ? C98 S2 C51 N16 -5(2) . . . . ? C98 N7 C101 S5 4(2) . . . . ? C98 N7 C101 C106 -179(2) . . . . ? C100 C59 C15 C61 174(2) . . . . ? C101 S5 C25 N16 165(3) . . . . ? C101 S5 C25 C98 6(2) . . . . ? C101 C106 C108 C110 178.7(17) . . . . ? C101 N7 C98 S2 -175(2) . . . . ? C101 N7 C98 C25 0(3) . . . . ? C103 S7 C19 N4 1(2) . . . . ? C103 S7 C19 C82 -179(2) . . . . ? C103 N11 C76 S8 -3(3) . . . . ? C103 N11 C76 C91 176(2) . . . . ? C105 S3 C38 N13 6(2) . . . . ? C105 S3 C38 C27 178(8) . . . 1_554 ? C105 N8 C90 S6 -7(3) . . . . ? C105 N8 C90 C30 179(2) . . . . ? C111 N1 C1 C4 4(3) . . . . ? C112 S1 C52 N12 176(2) . . . . ? C112 S1 C52 C13 7.6(19) . . . . ? C112 N10 C13 S4 -170.3(19) . . . . ? C112 N10 C13 C52 2(3) . . . . ? C112 C6 C8 C111 -175(2) . . . . ? Cd1 O4 C22 O6 8(4) . . . . ? Cd1 O4 C22 C63 158.1(12) . . . . ? Cd1 O5 C92 O14 20(5) . . . . ? Cd1 O5 C92 C10 -134(3) . . . . ? Cd1 O9 C96 O13 -8(3) . . . . ? Cd1 O9 C96 C40 -176.5(17) . . . . ? Cd1 O13 C96 O9 8(3) . . . . ? Cd1 O13 C96 C40 176.7(17) . . . . ? Cd1 N1 C1 C4 -178.4(15) 1_554 . . . ? Cd1 N1 C111 C8 179.8(15) 1_554 . . . ? Cd1 N14 C54 C56 175.4(8) . . . . ? Cd1 N14 C62 C60 -175.4(8) . . . . ? Cd4 O6 C22 O4 -52(3) . . . . ? Cd4 O6 C22 C63 155.4(11) . . . . ? Cd4 O8 C100 O12 -2(2) 2_445 . . . ? Cd4 O8 C100 C59 179(2) 2_445 . . . ? Cd4 O12 C100 O8 3(2) 2_445 . . . ? Cd4 O12 C100 C59 -179(2) 2_445 . . . ? Cd4 O14 C92 O5 45(3) . . . . ? Cd4 O14 C92 C10 -158.0(13) . . . . ? Cd4 N6 C26 C28 171.7(8) . . . . ? Cd4 N6 C34 C32 -171.9(8) . . . . ? Cd4 N15 C53 C107 -175.0(9) . . . . ? Cd4 N15 C55 C109 174.3(11) . . . . ? Cd6 O3 C74 O11 9(6) . . . . ? Cd6 O3 C74 C47 -140(3) . . . . ? Cd6 O7 C94 O15 6(4) 1_565 . . . ? Cd6 O7 C94 C43 -168(2) 1_565 . . . ? Cd6 O10 C24 O1 -6(4) . . . . ? Cd6 O10 C24 C35 165.7(11) . . . . ? Cd6 O15 C94 O7 -6(4) 1_565 . . . ? Cd6 O15 C94 C43 168(2) 1_565 . . . ? Cd6 N3 C89 C45 -177.8(7) . . . . ? Cd6 N3 C93 C23 177.6(8) . . . . ? Cd6 N9 C78 C80 -173.2(9) 1_554 . . . ? Cd6 N9 C86 C84 173.6(8) 1_554 . . . ? Cd8 O1 C24 O10 -40(4) . . . . ? Cd8 O1 C24 C35 148.5(13) . . . . ? Cd8 O2 C88 O16 -7(2) 2_746 . . . ? Cd8 O2 C88 C5 174(2) 2_746 . . . ? Cd8 O11 C74 O3 52(4) . . . . ? Cd8 O11 C74 C47 -157.0(13) . . . . ? Cd8 O16 C88 O2 7(2) 2_746 . . . ? Cd8 O16 C88 C5 -174.6(19) 2_746 . . . ? Cd8 N2 C64 C66 179.0(8) . . . . ? Cd8 N2 C72 C70 -179.0(8) . . . . ? Cd8 N5 C102 C104 -174.2(8) . . . . ? Cd8 N5 C110 C108 173.9(8) . . . . ? Cd2 O4 C22 O6 -8(3) . . . . ? Cd2 O4 C22 C63 141.9(14) . . . . ? Cd2 O5 C92 O14 32(3) . . . . ? Cd2 O5 C92 C10 -122(2) . . . . ? Cd2 O13 C96 O9 25(3) . . . . ? Cd2 O13 C96 C40 -166.2(16) . . . . ? Cd2 N14 C54 C56 173.0(9) . . . . ? Cd2 N14 C62 C60 -172.5(10) . . . . ? Cd3 O3 C74 O11 -69(7) . . . . ? Cd3 O3 C74 C47 142(4) . . . . ? Cd3 O15 C94 O7 25(4) 1_565 . . . ? Cd3 O15 C94 C43 -160(2) 1_565 . . . ? Cd3 N3 C89 C45 -173.0(12) . . . . ? Cd3 N3 C93 C23 170.6(16) . . . . ? Cd5 O6 C22 O4 -42(4) . . . . ? Cd5 O6 C22 C63 165.2(14) . . . . ? Cd5 O8 C100 O12 -21(2) 2_445 . . . ? Cd5 O8 C100 C59 160(2) 2_445 . . . ? Cd5 O12 C100 O8 22(2) 2_445 . . . ? Cd5 O12 C100 C59 -160(2) 2_445 . . . ? Cd5 O14 C92 O5 29(5) . . . . ? Cd5 O14 C92 C10 -174(2) . . . . ? Cd5 N6 C26 C28 167.3(10) . . . . ? Cd5 N6 C34 C32 -167.1(10) . . . . ? Cd7 O2 C88 O16 -41(2) 2_746 . . . ? Cd7 O2 C88 C5 141(2) 2_746 . . . ? Cd7 O11 C74 O3 65(3) . . . . ? Cd7 O11 C74 C47 -144.4(16) . . . . ? Cd7 N2 C64 C66 -178.7(19) . . . . ? Cd7 N2 C72 C70 179.1(13) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.527(11) 2 0.473(11) loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.252 0.011 -0.403 1202.1 144.8 '5 C3H7N' 2 -0.832 0.511 -0.814 1202.1 145.2 '5 C3H7N'