#------------------------------------------------------------------------------ #$Date: 2024-02-04 14:30:49 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289637 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247854.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_7247854 loop_ _publ_author_name 'Tang, Li' 'Han, Qikai' 'Wang, Bin' 'Yang, Zhonghua' 'Song, Chunyuan' 'Feng, Guanyu' 'Wang, Shuxin' _publ_section_title ; Constructing perfect cubic Ag-Cu alloyed nanoclusters through selective elimination of phosphine ligands. ; _journal_issue 1 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 62 _journal_page_last 66 _journal_paper_doi 10.1039/d3cp04224c _journal_volume 26 _journal_year 2023 _chemical_formula_moiety 'C197 H229 Ag55 Cu8 I12 S24, C24 H20 P, 1[C6H14], 0.88[C6H14], 2.64[CH2Cl2]' _chemical_formula_sum 'C216 H236 Ag55 Cu8 I12 P S24' _chemical_formula_weight 11596.41 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2023-11-28 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2023-11-28 deposited with the CCDC. 2023-12-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 125.295(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 37.341(5) _cell_length_b 24.083(3) _cell_length_c 22.341(3) _cell_measurement_reflns_used 7792 _cell_measurement_temperature 170 _cell_measurement_theta_max 27.297 _cell_measurement_theta_min 2.220 _cell_volume 16398(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 170.0 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_unetI/netI 0.0935 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 35734 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.389 _diffrn_reflns_theta_min 2.042 _exptl_absorpt_coefficient_mu 5.023 _exptl_absorpt_correction_T_max 0.0170 _exptl_absorpt_correction_T_min 0.0024 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1399 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.4643. The \l/2 correction factor is Not present. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 2.349 _exptl_crystal_description block _exptl_crystal_F_000 10768 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.130 _refine_diff_density_min -0.785 _refine_diff_density_rms 0.194 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.925 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1162 _refine_ls_number_reflns 16890 _refine_ls_number_restraints 3224 _refine_ls_restrained_S_all 0.872 _refine_ls_R_factor_all 0.1541 _refine_ls_R_factor_gt 0.0710 _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^)+(0.1276P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1992 _refine_ls_wR_factor_ref 0.2576 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6916 _reflns_number_total 16890 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3cp04224c2.cif _cod_data_source_block wsx0606a_0m _cod_depositor_comments 'Adding full bibliography for 7247854.cif.' _cod_database_code 7247854 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.787 _shelx_estimated_absorpt_t_min 0.720 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C31-C89 1.45 with sigma of 0.01 C111-C25 1.45 with sigma of 0.01 C92-C53 1.45 with sigma of 0.01 C58-C17 1.45 with sigma of 0.01 C86-C70 = C88-C79 1.45 with sigma of 0.01 C39-C81 1.45 with sigma of 0.01 C112-C66 = C113-C43 1.45 with sigma of 0.01 S00S-C55 1.75 with sigma of 0.01 C64-C67 1.45 with sigma of 0.01 C40-C114 = C41-C24 1.45 with sigma of 0.01 C77-C74 1.45 with sigma of 0.01 C90-C20 = C19-C21 = C21-C3 1.37 with sigma of 0.02 C90-C3 1.38 with sigma of 0.02 C20-C26 = C26-C19 1.36 with sigma of 0.02 C27-C45 1.45 with sigma of 0.01 C68-C95 1.45 with sigma of 0.01 S6-C16 1.8 with sigma of 0.01 C35-C54 = C28-C37 1.45 with sigma of 0.01 S1-C62 1.8 with sigma of 0.02 S2-C61 1.8 with sigma of 0.01 C63-C75 1.45 with sigma of 0.01 C14-C76 1.45 with sigma of 0.01 C2-C83 = C83-C1 1.36 with sigma of 0.02 C36-C2 = C1-C93 = C93-C98 1.37 with sigma of 0.02 C36-C98 1.38 with sigma of 0.02 C40_$1-C114_$1 1.45 with sigma of 0.01 C90-C26 = C26-C21 = C19-C3 2.37 with sigma of 0.04 C90-C21 2.38 with sigma of 0.04 C20-C19 2.36 with sigma of 0.04 C2-C1 2.36 with sigma of 0.04 C36-C83 = C83-C93 = C1-C98 2.37 with sigma of 0.04 C36-C93 2.38 with sigma of 0.04 C109-S00U \\sim S00U-C92 with sigma of 0.02 C110-C111 \\sim C111-C33 with sigma of 0.02 C33-C53 \\sim C53-C65 with sigma of 0.02 C99-C31 \\sim C31-C69 with sigma of 0.02 C46-C58 \\sim C58-C15 with sigma of 0.02 C107-C57 \\sim C57-C23 with sigma of 0.02 C23-C59 \\sim C59-C22 with sigma of 0.02 C73-S00U \\sim S00U-C67 with sigma of 0.02 C108-C86 \\sim C86-C72 with sigma of 0.02 C72-C79 \\sim C79-C85 with sigma of 0.02 C78-C77 \\sim C77-C60 with sigma of 0.02 C15-C81 \\sim C81-C52 with sigma of 0.02 C104-C113 \\sim C113-C50 with sigma of 0.02 C50-C112 \\sim C112-C87 with sigma of 0.02 C18-S00S \\sim S00S-C41 with sigma of 0.02 C62-C64 \\sim C64-C60 with sigma of 0.02 C103-C40 \\sim C40-C102 with sigma of 0.02 C102-C24 \\sim C24-C55 with sigma of 0.02 C60-C77 \\sim C77-C78 with sigma of 0.02 C90-C20 \\sim C20-C26 \\sim C26-C19 \\sim C19-C21 \\sim C21-C3 \\sim C3-C90 with sigma of 0.02 C90-C21 \\sim C90-C26 \\sim C21-C26 \\sim C19-C20 \\sim C19-C3 \\sim C3-C20 with sigma of 0.04 C26-P \\sim P-C21 with sigma of 0.02 C94-C27 \\sim C27-C56 with sigma of 0.02 C94-C95 \\sim C95-C38 with sigma of 0.02 C54-S6 \\sim S6-C97 with sigma of 0.02 C4-C28 \\sim C28-C6 with sigma of 0.02 C4-C35 \\sim C35-C16 with sigma of 0.02 C67-S1 \\sim S1-C73 with sigma of 0.02 C61-C75 \\sim C75-C105 with sigma of 0.02 C14-C100 \\sim C100-C105 with sigma of 0.02 C36-C93 \\sim C36-C83 \\sim C93-C83 \\sim C1-C2 \\sim C1-C98 \\sim C98-C2 with sigma of 0.04 C83-P \\sim P-C93 with sigma of 0.02 C36-C2 \\sim C2-C83 \\sim C83-C1 \\sim C1-C93 \\sim C93-C98 \\sim C98-C36 with sigma of 0.02 3. Restrained planarity C25, C33, C65, C92, C109, C110, C111 with sigma of 0.1 S00P, C15, C17, C39, C46, C48, C52 with sigma of 0.1 C31, C51, C69, C80, C84, C89, C96, C99 with sigma of 0.1 C70, C72, C79, C82, C85, C86, C88, C108 with sigma of 0.1 C25, C33, C53, C65, C92, C109, C110, C111 with sigma of 0.1 C15, C17, C39, C52, C81 with sigma of 0.1 C43, C50, C66, C87, C104, C106, C112, C113 with sigma of 0.1 C18, C41, C55, C102, C103, C114, S00S with sigma of 0.1 C60, C62, C67, C73, C74, C77, C78 with sigma of 0.1 C60, C62, C64, C67 with sigma of 0.1 C24, C40, C41, C102, C114 with sigma of 0.1 C60, C74, C77, C78 with sigma of 0.1 C3, C19, C20, C21, C26, C90 with sigma of 0.1 P, C3, C19, C20, C21, C26, C90 with sigma of 0.1 C27, C38, C45, C56, C68, C71, C94 with sigma of 0.1 C4, C6, C16, C28, C35, C37, C54, C97 with sigma of 0.1 C14, C42, C61, C63, C75, C76, C100, C105 with sigma of 0.1 S2, C14, C42, C61, C63, C75, C76, C100, C105 with sigma of 0.1 C1, C2, C36, C83, C93, C98 with sigma of 0.1 P, C1, C2, C36, C83, C93, C98 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C3 \\sim C19 \\sim C20 \\sim C21 \\sim C26 \\sim C90: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C60 \\sim C62 \\sim C64 \\sim C67 \\sim C73 \\sim C74 \\sim C77 \\sim C78 \\sim S00U \\sim C25 \\sim C33 \\sim C53 \\sim C65 \\sim C92 \\sim C109 \\sim C110 \\sim C111: within 3.8A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 3.8A C18 \\sim C24 \\sim C40 \\sim C41 \\sim C55 \\sim C102 \\sim C103 \\sim C114 \\sim S00S: within 3.8A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 3.8A C31 \\sim C51 \\sim C69 \\sim C80 \\sim C84 \\sim C89 \\sim C96 \\sim C99: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C27 \\sim C38 \\sim C45 \\sim C56 \\sim C68 \\sim C71 \\sim C94 \\sim C95: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C70 \\sim C72 \\sim C79 \\sim C82 \\sim C85 \\sim C86 \\sim C88 \\sim C108: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C4 \\sim C6 \\sim C16 \\sim C28 \\sim C35 \\sim C37 \\sim C54 \\sim C97: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A S2 \\sim C14 \\sim C42 \\sim C61 \\sim C63 \\sim C75 \\sim C76 \\sim C100 \\sim C105: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1 \\sim C2 \\sim C36 \\sim C83 \\sim C93 \\sim C98: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A P \\sim C1 \\sim C2 \\sim C3 \\sim C5 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C19 \\sim C20 \\sim C21 \\sim C26 \\sim C30 \\sim C36 \\sim C47 \\sim C83 \\sim C90 \\sim C91 \\sim C93 \\sim C98 \\sim C101: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C43 \\sim C50 \\sim C66 \\sim C87 \\sim C104 \\sim C106 \\sim C112 \\sim C113: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C8 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A P \\sim C8 \\sim C9 \\sim C10 \\sim C12 \\sim C30 \\sim C91: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 5. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 6. Others Fixed Sof: Cu3(0.5) Cu2(0.5) S1(0.5) S2(0.5) S6(0.5) S20(0.5) P(0.25) C1(0.25) C2(0.25) H2(0.25) C3(0.25) H3(0.25) C9(0.25) C91(0.25) H91(0.25) C10(0.25) H10(0.25) C12(0.25) H12(0.25) C8(0.25) H8(0.25) C30(0.25) H30(0.25) C11(0.25) H11(0.25) C5(0.25) H5(0.25) C47(0.25) C101(0.25) H101(0.25) C13(0.25) H13(0.25) C7(0.25) H7(0.25) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C16(0.5) C97(0.5) H97(0.5) C6(0.5) H6(0.5) C37(0.5) C4(0.5) H4(0.5) C54(0.5) C19(0.25) C20(0.25) H20(0.25) C21(0.25) H21(0.25) C23(0.5) H23(0.5) C32(0.5) C107(0.5) C34(0.5) H34(0.5) C22(0.5) H22(0.5) C44(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C26(0.25) H26(0.25) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.25) H36(0.25) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60(0.5) C67(0.5) C62(0.5) C73(0.5) H73(0.5) C78(0.5) H78(0.5) C74(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5) C76(0.5) C100(0.5) H100(0.5) C42(0.5) H42(0.5) C61(0.5) C63(0.5) C105(0.5) H105(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C83(0.25) H83(0.25) C90(0.25) H90(0.25) C93(0.25) H93(0.25) C98(0.25) H98(0.25) C114(0.5) C103(0.5) H103(0.5) C18(0.5) H18(0.5) C55(0.5) C41(0.5) C102(0.5) H102(0.5) S00P(0.5) S00S(0.5) S00T(0.5) S00U(0.5) C25(0.5) C33(0.5) H33(0.5) C92(0.5) C65(0.5) C109(0.5) H109(0.5) C110(0.5) H110(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C39(0.5) C15(0.5) H15(0.5) C17(0.5) C46(0.5) H46(0.5) C48(0.5) H48(0.5) C52(0.5) C45(0.5) C94(0.5) H94(0.5) C68(0.5) C38(0.5) C71(0.5) H71(0.5) C56(0.5) H56(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C70(0.5) C72(0.5) H72(0.5) C88(0.5) C85(0.5) H85(0.5) C82(0.5) H82(0.5) C108(0.5) C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C104(0.5) H104(0.5) C43(0.5) C50(0.5) H50(0.5) C66(0.5) C87(0.5) C106(0.5) H106(0.5) C111(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C112(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C113(0.5) H11G(0.5) H11H(0.5) H11I(0.5) 7.a Riding coordinates: C81(H81A,H81B,H81C), C86(H86A,H86B,H86C), C111(H11A,H11B,H11C), C112(H11D, H11E,H11F) 7.b Aromatic/amide H refined with riding coordinates: C80(H80), C99(H99), C69(H69), C2(H2), C3(H3), C91(H91), C10(H10), C12(H12), C8(H8), C30(H30), C11(H11), C5(H5), C101(H101), C13(H13), C7(H7), C97(H97), C6(H6), C4(H4), C20(H20), C21(H21), C23(H23), C34(H34), C22(H22), C26(H26), C36(H36), C60(H60), C73(H73), C78(H78), C100(H100), C42(H42), C105(H105), C83(H83), C90(H90), C93(H93), C98(H98), C103(H103), C18(H18), C102(H102), C33(H33), C109(H109), C110(H110), C15(H15), C46(H46), C48(H48), C94(H94), C71(H71), C56(H56), C72(H72), C85(H85), C82(H82), C104(H104), C50(H50), C106(H106) 7.c Fitted hexagon refined as free rotating group: C80(C96,C51,C99,C89,C69), C9(C91,C10,C12,C8,C30), C11(C5,C47,C101,C13,C7), C16(C97,C6,C37,C4,C54), C23(C32,C107,C34,C22,C44), C60(C67,C62,C73,C78,C74), C76(C100,C42,C61,C63,C105), C114(C103,C18,C55,C41,C102), C25(C33,C92,C65,C109, C110), C39(C15,C17,C46,C48,C52), C45(C94,C68,C38,C71,C56), C70(C72,C88,C85,C82, C108), C104(C43,C50,C66,C87,C106) 7.d Idealised Me refined as rotating group: C31(H31A,H31B,H31C), C84(H84A,H84B,H84C), C14(H14A,H14B,H14C), C24(H24A,H24B, H24C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C57(H57A, H57B,H57C), C59(H59A,H59B,H59C), C64(H64A,H64B,H64C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C27(H27A,H27B,H27C), C53(H53A,H53B,H53C), C58(H58A,H58B, H58C), C79(H79A,H79B,H79C), C95(H95A,H95B,H95C), C113(H11G,H11H,H11I) ; _smtbx_masks_special_details ; A solvent mask was calculated and 388 electrons were found in a volume of 1568\%A^3^ in 3 voids per unit cell. This is consistent with the presence of 4[CH2CL2], 4.5[C6H14] per Asymmetric Unit which account for 400 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL wsx0606a_0m_a.res in C2/m wsx0606a_0m.res created by SHELXL-2019/2 at 11:20:16 on 28-Nov-2023 REM Old TITL wsx0606a_0m in C2/m REM SHELXT solution in C2/m: R1 0.307, Rweak 0.002, Alpha 0.037 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C27 S28 Cu4 Br6 Ag61 CELL 0.71073 37.341 24.0832 22.3409 90 125.295 90 ZERR 2 0.0046 0.0032 0.0026 0 0.002 0 LATT 7 SYMM -X,+Y,-Z SFAC C H Ag Cu I P S UNIT 432 472 110 16 24 2 48 EQIV $1 0.5-X,1.5-Y,-Z DFIX 1.45 0.01 C31 C89 FLAT C25 C33 C65 C92 C109 C110 C111 FLAT S00P C15 C17 C39 C46 C48 C52 DFIX 1.45 0.01 C111 C25 SADI C109 S00U S00U C92 SADI C110 C111 C111 C33 SADI C33 C53 C53 C65 DFIX 1.45 0.01 C92 C53 FLAT C31 C51 C69 C80 C84 C89 C96 C99 SADI C99 C31 C31 C69 SADI C46 C58 C58 C15 DFIX 1.45 0.01 C58 C17 SADI C107 C57 C57 C23 SADI C23 C59 C59 C22 SADI C73 S00U S00U C67 SADI C108 C86 C86 C72 DFIX 1.45 0.01 C86 C70 C88 C79 FLAT C70 C72 C79 C82 C85 C86 C88 C108 SADI C72 C79 C79 C85 SADI C78 C77 C77 C60 FLAT C25 C33 C53 C65 C92 C109 C110 C111 SADI C15 C81 C81 C52 FLAT C15 C17 C39 C52 C81 DFIX 1.45 0.01 C39 C81 SADI C104 C113 C113 C50 FLAT C43 C50 C66 C87 C104 C106 C112 C113 SADI C50 C112 C112 C87 DFIX 1.45 0.01 C112 C66 C113 C43 DFIX 1.75 0.01 S00S C55 FLAT C18 C41 C55 C102 C103 C114 S00S SADI C18 S00S S00S C41 FLAT C60 C62 C67 C73 C74 C77 C78 DFIX 1.45 0.01 C64 C67 SADI C62 C64 C64 C60 FLAT C60 C62 C64 C67 FLAT C24 C40 C41 C102 C114 SADI C103 C40 C40 C102 DFIX 1.45 0.01 C40 C114 C41 C24 SADI C102 C24 C24 C55 FLAT C60 C74 C77 C78 SADI C60 C77 C77 C78 DFIX 1.45 0.01 C77 C74 DANG 2.37 C90 C26 C26 C21 C19 C3 FLAT C3 C19 C20 C21 C26 C90 DANG 2.38 C90 C21 DANG 2.36 C20 C19 DFIX 1.37 C90 C20 C19 C21 C21 C3 DFIX 1.38 C90 C3 SADI C90 C20 C20 C26 C26 C19 C19 C21 C21 C3 C3 C90 DFIX 1.36 C20 C26 C26 C19 SADI 0.04 C90 C21 C90 C26 C21 C26 C19 C20 C19 C3 C3 C20 SIMU C3 C19 C20 C21 C26 C90 FLAT P C3 C19 C20 C21 C26 C90 SADI C26 P P C21 SIMU 0.001 0.002 3.8 C60 C62 C64 C67 C73 C74 C77 C78 S00U C25 C33 C53 C65 = C92 C109 C110 C111 SIMU 0.001 0.002 3.8 C18 C24 C40 C41 C55 C102 C103 C114 S00S DFIX 1.45 0.01 C27 C45 FLAT C27 C38 C45 C56 C68 C71 C94 SADI C94 C27 C27 C56 SADI C94 C95 C95 C38 DFIX 1.45 0.01 C68 C95 DFIX 1.8 0.01 S6 C16 SADI C54 S6 S6 C97 SADI C4 C28 C28 C6 FLAT C4 C6 C16 C28 C35 C37 C54 C97 SADI C4 C35 C35 C16 DFIX 1.45 0.01 C35 C54 C28 C37 SADI C67 S1 S1 C73 DFIX 1.8 S1 C62 DFIX 1.8 0.01 S2 C61 DFIX 1.45 0.01 C63 C75 FLAT C14 C42 C61 C63 C75 C76 C100 C105 SADI C61 C75 C75 C105 SADI C14 C100 C100 C105 DFIX 1.45 0.01 C14 C76 SIMU 0.01 0.02 2 C31 C51 C69 C80 C84 C89 C96 C99 SIMU 0.01 0.02 2 C27 C38 C45 C56 C68 C71 C94 C95 SIMU 0.01 0.02 2 C70 C72 C79 C82 C85 C86 C88 C108 SIMU 0.01 0.02 2 C4 C6 C16 C28 C35 C37 C54 C97 FLAT S2 C14 C42 C61 C63 C75 C76 C100 C105 SIMU 0.01 0.02 2 S2 C14 C42 C61 C63 C75 C76 C100 C105 DANG 2.36 C2 C1 DANG 2.37 C36 C83 C83 C93 C1 C98 DFIX 1.36 C2 C83 C83 C1 SIMU C1 C2 C36 C83 C93 C98 DFIX 1.37 C36 C2 C1 C93 C93 C98 FLAT C1 C2 C36 C83 C93 C98 DFIX 1.38 C36 C98 FLAT P C1 C2 C36 C83 C93 C98 DANG 2.38 C36 C93 SADI 0.04 C36 C93 C36 C83 C93 C83 C1 C2 C1 C98 C98 C2 SADI C83 P P C93 SADI C36 C2 C2 C83 C83 C1 C1 C93 C93 C98 C98 C36 SIMU 0.01 0.02 2 P > C3 C5 C7 C8 C9 C10 C11 C12 C13 C19 C20 C21 C26 C30 C36 = C47 C83 C90 C91 C93 C98 C101 SIMU 0.01 0.02 2 C43 > C87 C104 C106 C112 C113 DFIX 1.45 0.01 C40_$1 C114_$1 SIMU 0.01 0.02 2 C8 C30 RIGU 0.001 0.002 SIMU 0.001 0.002 2 P C8 C9 C10 C12 C30 C91 L.S. 10 0 0 PLAN 10 SIZE 0.05 0.05 0.07 TEMP -103.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 53 acta OMIT -3 3 1 OMIT 0 2 1 OMIT -6 2 3 OMIT 2 2 1 OMIT -1 5 2 OMIT 0 2 2 OMIT -4 4 5 OMIT -8 0 4 OMIT -3 1 4 OMIT -8 2 5 OMIT -6 2 2 OMIT 4 0 0 OMIT -9 1 2 OMIT -4 2 3 OMIT -2 4 2 OMIT 8 2 1 OMIT 0 6 3 OMIT 0 4 0 OMIT 0 0 3 OMIT -6 0 2 OMIT -4 0 2 OMIT -8 2 4 OMIT 2 4 0 OMIT 1 5 2 OMIT 1 3 2 OMIT 0 4 1 OMIT 2 2 0 OMIT 5 1 0 REM REM REM WGHT 0.127600 FVAR 0.02852 I2 5 0.612486 0.589436 0.831853 11.00000 0.07676 0.09326 = 0.06245 -0.00696 0.04640 -0.00198 I3 5 0.442564 0.750028 0.500342 11.00000 0.08880 0.09025 = 0.08701 0.02024 0.06278 0.01950 I4 5 0.295499 0.500000 0.375226 10.50000 0.06690 0.12935 = 0.07598 0.00000 0.05035 0.00000 I5 5 0.372885 0.500000 0.607403 10.50000 0.07788 0.07802 = 0.07305 0.00000 0.05833 0.00000 AG1 3 0.481226 0.500000 0.608630 10.50000 0.06189 0.06218 = 0.05410 0.00000 0.04155 0.00000 AG2 3 0.382945 0.673619 0.495925 11.00000 0.09674 0.09863 = 0.09257 0.02431 0.07063 0.02382 AG3 3 0.408293 0.668244 0.384128 11.00000 0.07446 0.08554 = 0.06930 0.01491 0.05023 0.01593 AG4 3 0.500000 0.500000 0.500000 10.25000 0.05836 0.07081 = 0.05264 0.00000 0.03967 0.00000 AG5 3 0.488508 0.668702 0.616216 11.00000 0.07674 0.07420 = 0.06598 0.00229 0.05086 0.00265 AG6 3 0.576064 0.500000 0.723015 10.50000 0.06523 0.07888 = 0.05469 0.00000 0.04186 0.00000 AG7 3 0.579563 0.679588 0.730545 11.00000 0.08031 0.08538 = 0.07707 -0.00674 0.05473 0.00054 AG8 3 0.390335 0.500000 0.497001 10.50000 0.06160 0.07860 = 0.05690 0.00000 0.04264 0.00000 AG9 3 0.446015 0.585967 0.499019 11.00000 0.06300 0.07167 = 0.05825 0.00547 0.04422 0.00435 AG10 3 0.500000 0.667826 0.500000 10.50000 0.06693 0.07782 = 0.06077 0.00000 0.04575 0.00000 AG11 3 0.464115 0.500000 0.729162 10.50000 0.08514 0.06899 = 0.06999 0.00000 0.05583 0.00000 AG12 3 0.425866 0.587287 0.603408 11.00000 0.07306 0.06470 = 0.06746 0.00199 0.05293 0.00416 AG13 3 0.366997 0.580517 0.275252 11.00000 0.06610 0.11934 = 0.06101 0.00901 0.04317 0.01016 AG14 3 0.538889 0.582734 0.614271 11.00000 0.06210 0.07369 = 0.05469 -0.00168 0.04154 -0.00261 AG15 3 0.353832 0.586487 0.390966 11.00000 0.06784 0.10824 = 0.07276 0.01846 0.05021 0.01448 AG16 3 0.406656 0.500000 0.388717 10.50000 0.06046 0.09141 = 0.05459 0.00000 0.04098 0.00000 AG17 3 0.305982 0.500000 0.259720 10.50000 0.07823 0.16042 = 0.07605 0.00000 0.05150 0.00000 AG18 3 0.518958 0.579728 0.722621 11.00000 0.07154 0.06829 = 0.06216 -0.00248 0.04866 0.00144 CU3 4 0.318987 0.684087 0.288947 10.50000 0.07045 0.08245 = 0.06559 0.00668 0.04299 0.00582 CU4 4 0.470813 0.670635 0.725311 11.00000 0.08272 0.06507 = 0.08528 -0.00347 0.05849 0.00300 S00Q 7 0.479580 0.593137 0.790424 11.00000 0.09339 0.06974 = 0.08561 -0.00717 0.06815 -0.00166 S00R 7 0.400831 0.682670 0.622149 11.00000 0.09232 0.07078 = 0.09179 0.00178 0.06450 0.00726 C31 1 0.257023 0.666786 0.665555 11.00000 0.13760 0.19332 = 0.18236 0.01607 0.11940 0.02476 AFIX 137 H31A 2 0.239985 0.701296 0.648904 11.00000 -1.50000 H31B 2 0.269810 0.661098 0.717682 11.00000 -1.50000 H31C 2 0.237750 0.635506 0.637150 11.00000 -1.50000 AFIX 66 C80 1 0.358564 0.634272 0.675803 11.00000 0.10498 0.10914 = 0.11091 -0.00948 0.07979 0.00366 AFIX 43 H80 2 0.381370 0.607384 0.697398 11.00000 -1.20000 AFIX 65 C96 1 0.358258 0.676771 0.633413 11.00000 0.10258 0.10848 = 0.10814 -0.01062 0.07536 -0.00004 C51 1 0.324891 0.716113 0.601817 11.00000 0.11293 0.12225 = 0.12127 -0.00725 0.07858 0.01262 C99 1 0.291829 0.712955 0.612609 11.00000 0.11628 0.13547 = 0.12982 -0.00726 0.08427 0.01241 AFIX 43 H99 2 0.269023 0.739843 0.591014 11.00000 -1.20000 AFIX 65 C89 1 0.292134 0.670456 0.654999 11.00000 0.11543 0.13911 = 0.13346 -0.00458 0.08654 0.01332 C69 1 0.325501 0.631114 0.686596 11.00000 0.10865 0.12876 = 0.11879 -0.00689 0.08544 0.00453 AFIX 43 H69 2 0.325710 0.602068 0.715567 11.00000 -1.20000 AFIX 0 C84 1 0.323120 0.764804 0.552731 11.00000 0.14335 0.13633 = 0.14346 0.00740 0.09662 0.01665 AFIX 137 H84A 2 0.351692 0.783414 0.578727 11.00000 -1.50000 H84B 2 0.300510 0.791607 0.542644 11.00000 -1.50000 H84C 2 0.316062 0.749582 0.506390 11.00000 -1.50000 AFIX 0 PART -2 CU2 4 0.307383 0.652198 0.264634 10.50000 0.06964 0.08209 = 0.06791 0.00735 0.04285 0.00413 S1 7 0.277240 0.577842 0.187191 10.50000 0.06984 0.11461 = 0.08014 0.01364 0.04541 0.00776 S2 7 0.306087 0.670354 0.364611 10.50000 0.08444 0.11115 = 0.07942 0.01970 0.05456 0.02290 S6 7 0.525166 0.728522 0.742593 10.50000 0.08598 0.08190 = 0.07977 -0.00334 0.05646 0.00175 S20 7 0.352652 0.712505 0.255202 10.50000 0.06655 0.07553 = 0.06644 0.01135 0.04359 0.01240 P 6 0.553888 0.818511 0.999694 10.25000 0.10188 0.07385 = 0.06018 0.00130 0.05959 -0.00734 C1 1 0.563285 0.807606 1.085629 10.25000 0.10548 0.07959 = 0.06623 0.00148 0.06166 -0.00356 C2 1 0.593421 0.753578 1.192591 10.25000 0.10679 0.08282 = 0.06494 0.00223 0.06237 0.00002 AFIX 43 H2 2 0.609543 0.721983 1.220986 10.25000 -1.20000 AFIX 0 C3 1 0.447290 0.705518 0.885580 10.25000 0.10832 0.08497 = 0.06733 -0.00315 0.06577 -0.00988 AFIX 43 H3 2 0.438532 0.672964 0.897952 10.25000 -1.20000 AFIX 66 C9 1 0.604756 0.786555 1.007992 10.25000 0.10185 0.07386 = 0.05998 0.00154 0.05975 -0.00766 C91 1 0.646348 0.790864 1.073259 10.25000 0.10180 0.07394 = 0.05988 0.00151 0.05988 -0.00767 AFIX 43 H91 2 0.650917 0.813788 1.111711 10.25000 -1.20000 AFIX 65 C10 1 0.681256 0.761633 1.082266 10.25000 0.10177 0.07395 = 0.05983 0.00160 0.05995 -0.00773 AFIX 43 H10 2 0.709683 0.764578 1.126873 10.25000 -1.20000 AFIX 65 C12 1 0.674572 0.728092 1.026006 10.25000 0.10168 0.07382 = 0.05973 0.00168 0.06012 -0.00782 AFIX 43 H12 2 0.698430 0.708114 1.032162 10.25000 -1.20000 AFIX 65 C8 1 0.632980 0.723782 0.960738 10.25000 0.10160 0.07366 = 0.05962 0.00174 0.06022 -0.00788 AFIX 43 H8 2 0.628412 0.700858 0.922287 10.25000 -1.20000 AFIX 65 C30 1 0.598072 0.753013 0.951731 10.25000 0.10175 0.07376 = 0.05988 0.00163 0.05991 -0.00780 AFIX 43 H30 2 0.569645 0.750067 0.907123 10.25000 -1.20000 AFIX 66 C11 1 0.499919 0.966904 0.929944 10.25000 0.10524 0.08342 = 0.08160 0.00412 0.05721 -0.00828 AFIX 43 H11 2 0.474626 0.985640 0.919997 10.25000 -1.20000 AFIX 65 C5 1 0.508756 0.912946 0.956984 10.25000 0.10532 0.08247 = 0.07628 0.00166 0.05763 -0.00810 AFIX 43 H5 2 0.489502 0.894805 0.965517 10.25000 -1.20000 AFIX 65 C47 1 0.545764 0.885531 0.971538 10.25000 0.10407 0.08034 = 0.06848 0.00285 0.05545 -0.00879 C101 1 0.573935 0.912073 0.959053 10.25000 0.10388 0.08380 = 0.07131 0.00650 0.05582 -0.00765 AFIX 43 H101 2 0.599228 0.893336 0.969000 10.25000 -1.20000 AFIX 65 C13 1 0.565099 0.966031 0.932013 10.25000 0.10414 0.08441 = 0.07528 0.00809 0.05500 -0.00783 AFIX 43 H13 2 0.584353 0.984171 0.923480 10.25000 -1.20000 AFIX 65 C7 1 0.528091 0.993447 0.917459 10.25000 0.10465 0.08547 = 0.08134 0.00608 0.05633 -0.00796 AFIX 43 H7 2 0.522052 1.030324 0.898978 10.25000 -1.20000 AFIX 0 C14 1 0.161680 0.579496 0.379380 10.50000 0.11013 0.18057 = 0.11994 0.02301 0.07095 0.01073 AFIX 137 H14A 2 0.172013 0.545300 0.408506 10.50000 -1.50000 H14B 2 0.135570 0.571404 0.330095 10.50000 -1.50000 H14C 2 0.154310 0.606916 0.403076 10.50000 -1.50000 AFIX 66 C16 1 0.511914 0.792311 0.692568 10.50000 0.12388 0.10952 = 0.10010 -0.01050 0.06858 -0.00221 C97 1 0.532787 0.806394 0.659531 10.50000 0.12544 0.10917 = 0.10171 -0.01112 0.07027 -0.00247 AFIX 43 H97 2 0.555746 0.783680 0.666614 10.50000 -1.20000 AFIX 65 C6 1 0.520068 0.853711 0.616132 10.50000 0.12939 0.10928 = 0.10189 -0.01093 0.06757 -0.00506 AFIX 43 H6 2 0.534334 0.863336 0.593553 10.50000 -1.20000 AFIX 65 C37 1 0.486475 0.886945 0.605768 10.50000 0.13132 0.11067 = 0.10665 -0.01073 0.06957 -0.00341 C4 1 0.465602 0.872862 0.638805 10.50000 0.12868 0.10934 = 0.10412 -0.01245 0.06705 -0.00434 AFIX 43 H4 2 0.442643 0.895576 0.631722 10.50000 -1.20000 AFIX 65 C54 1 0.478320 0.825545 0.682205 10.50000 0.12200 0.10819 = 0.10112 -0.01460 0.06668 -0.00410 AFIX 0 C19 1 0.498107 0.779288 0.921026 10.25000 0.10691 0.08459 = 0.06636 -0.00119 0.06309 -0.00983 C20 1 0.436093 0.771600 0.798436 10.25000 0.10300 0.08469 = 0.06630 -0.00249 0.06473 -0.00747 AFIX 43 H20 2 0.419118 0.785126 0.749496 10.25000 -1.20000 AFIX 0 C21 1 0.484676 0.732728 0.937867 10.25000 0.10974 0.08552 = 0.06755 -0.00144 0.06447 -0.01100 AFIX 43 H21 2 0.501658 0.719121 0.986768 10.25000 -1.20000 AFIX 66 C23 1 0.519881 0.575208 0.996984 10.50000 0.11297 0.07050 = 0.08643 -0.00957 0.07149 -0.00685 AFIX 43 H23 2 0.508602 0.560364 1.022361 10.50000 -1.20000 AFIX 65 C32 1 0.495249 0.572012 0.920947 10.50000 0.10437 0.04934 = 0.08656 -0.00812 0.07043 0.00173 C107 1 0.511752 0.593730 0.883818 10.50000 0.09907 0.05484 = 0.08311 -0.00606 0.06580 0.00170 C34 1 0.552887 0.618645 0.922725 10.50000 0.10280 0.07207 = 0.08511 -0.00674 0.06651 -0.00620 AFIX 43 H34 2 0.564166 0.633488 0.897349 10.50000 -1.20000 AFIX 65 C22 1 0.577520 0.621841 0.998762 10.50000 0.11592 0.10895 = 0.08530 -0.00955 0.06815 -0.02272 AFIX 43 H22 2 0.605634 0.638869 1.025354 10.50000 -1.20000 AFIX 65 C44 1 0.561018 0.600123 1.035893 10.50000 0.11280 0.06793 = 0.08765 -0.00900 0.07084 -0.00628 AFIX 0 C24 1 0.352780 0.804845 0.169487 10.50000 0.08493 0.07819 = 0.08070 0.00745 0.05485 0.00932 AFIX 137 H24A 2 0.382941 0.810473 0.184673 10.50000 -1.50000 H24B 2 0.332740 0.827572 0.126122 10.50000 -1.50000 H24C 2 0.344884 0.765591 0.157663 10.50000 -1.50000 AFIX 0 C26 1 0.473583 0.798775 0.850522 10.25000 0.10349 0.08398 = 0.06626 -0.00145 0.06404 -0.00759 AFIX 43 H26 2 0.482603 0.830971 0.837969 10.25000 -1.20000 AFIX 0 C28 1 0.473261 0.936322 0.560177 10.50000 0.15198 0.12311 = 0.12854 0.00586 0.08157 0.00444 AFIX 137 H28A 2 0.496172 0.964695 0.585743 10.50000 -1.50000 H28B 2 0.445772 0.950676 0.550321 10.50000 -1.50000 H28C 2 0.468932 0.926876 0.513740 10.50000 -1.50000 AFIX 0 C35 1 0.457057 0.810992 0.717676 10.50000 0.12336 0.10737 = 0.10329 -0.01365 0.06836 -0.00266 AFIX 137 H35A 2 0.442058 0.775233 0.698763 10.50000 -1.50000 H35B 2 0.435616 0.839713 0.707461 10.50000 -1.50000 H35C 2 0.479147 0.808207 0.770743 10.50000 -1.50000 AFIX 0 C36 1 0.577687 0.790572 1.218562 10.25000 0.10951 0.08741 = 0.06625 0.00140 0.06292 0.00266 AFIX 43 H36 2 0.582658 0.784568 1.264839 10.25000 -1.20000 AFIX 0 C40 1 0.331989 0.950071 0.302003 10.50000 0.08523 0.07825 = 0.08087 0.00739 0.05454 0.00941 AFIX 137 H40A 2 0.308512 0.953155 0.309118 10.50000 -1.50000 H40B 2 0.323783 0.970783 0.258017 10.50000 -1.50000 H40C 2 0.359192 0.965432 0.344792 10.50000 -1.50000 AFIX 0 C57 1 0.450083 0.546238 0.879410 10.50000 0.11201 0.09094 = 0.08950 -0.01360 0.07279 -0.01650 AFIX 137 H57A 2 0.449004 0.514362 0.851142 10.50000 -1.50000 H57B 2 0.428201 0.573783 0.845973 10.50000 -1.50000 H57C 2 0.443745 0.533851 0.914169 10.50000 -1.50000 AFIX 0 C59 1 0.589295 0.603226 1.122390 10.50000 0.13236 0.13520 = 0.08787 -0.01303 0.07253 -0.02857 AFIX 137 H59A 2 0.603897 0.567503 1.143158 10.50000 -1.50000 H59B 2 0.570104 0.611577 1.137883 10.50000 -1.50000 H59C 2 0.611420 0.632522 1.139774 10.50000 -1.50000 AFIX 66 C60 1 0.251171 0.607891 -0.012520 10.50000 0.08010 0.11398 = 0.08443 0.01333 0.05093 0.01050 AFIX 43 H60 2 0.240103 0.637799 -0.046464 10.50000 -1.20000 AFIX 65 C67 1 0.255628 0.613692 0.053388 10.50000 0.08006 0.11395 = 0.08441 0.01334 0.05098 0.01049 C62 1 0.271822 0.569932 0.103053 10.50000 0.08005 0.11396 = 0.08437 0.01333 0.05100 0.01049 C73 1 0.283559 0.520373 0.086811 10.50000 0.08006 0.11395 = 0.08440 0.01332 0.05099 0.01052 AFIX 43 H73 2 0.294626 0.490465 0.120755 10.50000 -1.20000 AFIX 65 C78 1 0.279101 0.514572 0.020903 10.50000 0.08011 0.11397 = 0.08442 0.01333 0.05095 0.01049 AFIX 43 H78 2 0.287122 0.480700 0.009802 10.50000 -1.20000 AFIX 65 C74 1 0.262907 0.558331 -0.028763 10.50000 0.08009 0.11397 = 0.08443 0.01333 0.05094 0.01049 AFIX 0 C64 1 0.245221 0.665417 0.072295 10.50000 0.08015 0.11400 = 0.08448 0.01334 0.05084 0.01048 AFIX 137 H64A 2 0.242179 0.694663 0.039141 10.50000 -1.50000 H64B 2 0.268801 0.675255 0.122941 10.50000 -1.50000 H64C 2 0.217596 0.661556 0.067679 10.50000 -1.50000 AFIX 0 C75 1 0.211745 0.661649 0.237220 10.50000 0.10910 0.18800 = 0.10520 0.02479 0.06215 0.00659 AFIX 137 H75A 2 0.211838 0.702341 0.237313 10.50000 -1.50000 H75B 2 0.182879 0.648192 0.196574 10.50000 -1.50000 H75C 2 0.234237 0.648006 0.231256 10.50000 -1.50000 AFIX 66 C76 1 0.195830 0.601434 0.374164 10.50000 0.10476 0.14457 = 0.10893 0.01740 0.06635 0.01917 C100 1 0.238334 0.603275 0.437683 10.50000 0.10295 0.13144 = 0.10502 0.01631 0.06967 0.02118 AFIX 43 H100 2 0.244247 0.590192 0.482690 10.50000 -1.20000 AFIX 65 C42 1 0.272186 0.624259 0.435350 10.50000 0.10061 0.12300 = 0.09914 0.01563 0.06685 0.02331 AFIX 43 H42 2 0.301235 0.625517 0.478762 10.50000 -1.20000 AFIX 65 C61 1 0.263534 0.643401 0.369497 10.50000 0.09968 0.12941 = 0.09860 0.01662 0.06552 0.02021 C63 1 0.221030 0.641559 0.305978 10.50000 0.10275 0.14810 = 0.10325 0.01812 0.06269 0.01781 C105 1 0.187178 0.620576 0.308310 10.50000 0.10438 0.14869 = 0.10859 0.01773 0.06575 0.01757 AFIX 43 H105 2 0.158129 0.619318 0.264897 10.50000 -1.20000 AFIX 0 C77 1 0.257362 0.552133 -0.098489 10.50000 0.08034 0.11411 = 0.08450 0.01334 0.05077 0.01044 AFIX 137 H77A 2 0.276721 0.522601 -0.094393 10.50000 -1.50000 H77B 2 0.264831 0.587137 -0.111190 10.50000 -1.50000 H77C 2 0.226799 0.542490 -0.136826 10.50000 -1.50000 AFIX 0 C83 1 0.585982 0.762039 1.126170 10.25000 0.10685 0.07989 = 0.06466 0.00078 0.06199 -0.00274 AFIX 43 H83 2 0.596640 0.736097 1.107919 10.25000 -1.20000 AFIX 0 C90 1 0.422478 0.725204 0.815379 10.25000 0.10478 0.08395 = 0.06687 -0.00372 0.06672 -0.00768 AFIX 43 H90 2 0.396092 0.706923 0.778752 10.25000 -1.20000 AFIX 0 C93 1 0.547957 0.845080 1.111526 10.25000 0.10932 0.08539 = 0.06713 0.00086 0.06207 0.00049 AFIX 43 H93 2 0.532599 0.877201 1.083646 10.25000 -1.20000 AFIX 0 C98 1 0.554830 0.836134 1.177880 10.25000 0.11004 0.08752 = 0.06760 0.00196 0.06261 0.00268 AFIX 43 H98 2 0.543669 0.861692 1.195689 10.25000 -1.20000 AFIX 66 C114 1 0.338636 0.891992 0.293222 10.50000 0.08490 0.07817 = 0.08067 0.00742 0.05484 0.00940 C103 1 0.341004 0.852047 0.340301 10.50000 0.08486 0.07817 = 0.08064 0.00738 0.05484 0.00943 AFIX 43 H103 2 0.338114 0.862623 0.378287 10.50000 -1.20000 AFIX 65 C18 1 0.347599 0.796628 0.331803 10.50000 0.08487 0.07817 = 0.08064 0.00740 0.05484 0.00940 AFIX 43 H18 2 0.349216 0.769328 0.363979 10.50000 -1.20000 AFIX 65 C55 1 0.351827 0.781153 0.276224 10.50000 0.08480 0.07819 = 0.08058 0.00744 0.05493 0.00943 C41 1 0.349459 0.821097 0.229145 10.50000 0.08487 0.07818 = 0.08063 0.00745 0.05486 0.00938 C102 1 0.342864 0.876516 0.237643 10.50000 0.08488 0.07818 = 0.08064 0.00743 0.05483 0.00939 AFIX 43 H102 2 0.341247 0.903816 0.205466 10.50000 -1.20000 AFIX 0 PART -1 S00P 7 0.523572 0.726758 0.744911 10.50000 0.07882 0.06824 = 0.06906 -0.00140 0.05176 0.00172 S00S 7 0.361874 0.740683 0.268966 10.50000 0.08466 0.07812 = 0.08042 0.00738 0.05504 0.00938 S00T 7 0.312952 0.689094 0.386062 10.50000 0.07915 0.11131 = 0.07498 0.01638 0.04806 0.02464 S00U 7 0.283410 0.610007 0.210977 10.50000 0.07974 0.11380 = 0.08415 0.01326 0.05145 0.01058 AFIX 66 C25 1 0.222235 0.643903 -0.028201 10.50000 0.08010 0.11398 = 0.08443 0.01333 0.05094 0.01050 C33 1 0.201916 0.607276 -0.008533 10.50000 0.08009 0.11397 = 0.08443 0.01334 0.05094 0.01049 AFIX 43 H33 2 0.175110 0.589899 -0.045375 10.50000 -1.20000 AFIX 65 C92 1 0.220818 0.596076 0.065041 10.50000 0.08005 0.11395 = 0.08439 0.01332 0.05100 0.01051 C65 1 0.260040 0.621501 0.118948 10.50000 0.08004 0.11395 = 0.08438 0.01331 0.05102 0.01050 C109 1 0.280360 0.658128 0.099281 10.50000 0.08003 0.11395 = 0.08438 0.01331 0.05102 0.01051 AFIX 43 H109 2 0.307166 0.675505 0.136124 10.50000 -1.20000 AFIX 65 C110 1 0.261458 0.669329 0.025707 10.50000 0.08009 0.11396 = 0.08441 0.01333 0.05096 0.01049 AFIX 43 H110 2 0.275345 0.694362 0.012265 10.50000 -1.20000 AFIX 0 C27 1 0.445001 0.953941 0.417563 10.50000 0.11839 0.10149 = 0.16653 -0.02224 0.06199 0.00626 AFIX 137 H27A 2 0.426392 0.984658 0.386052 10.50000 -1.50000 H27B 2 0.473828 0.956653 0.426189 10.50000 -1.50000 H27C 2 0.448527 0.955912 0.464517 10.50000 -1.50000 AFIX 66 C39 1 0.536991 0.842161 0.770583 10.50000 0.10616 0.09208 = 0.10344 -0.00338 0.08244 -0.00025 C15 1 0.522351 0.896822 0.756819 10.50000 0.10966 0.09224 = 0.13581 -0.00146 0.08749 0.00085 AFIX 43 H15 2 0.542307 0.926160 0.784270 10.50000 -1.20000 AFIX 65 C17 1 0.478513 0.908558 0.702889 10.50000 0.10849 0.08827 = 0.13570 0.00558 0.08898 -0.00235 C46 1 0.449314 0.865634 0.662722 10.50000 0.10685 0.08577 = 0.12262 0.01160 0.08699 -0.00097 AFIX 43 H46 2 0.419352 0.873655 0.625864 10.50000 -1.20000 AFIX 65 C48 1 0.463953 0.810972 0.676486 10.50000 0.10444 0.08566 = 0.10172 0.00870 0.07844 -0.00154 AFIX 43 H48 2 0.443997 0.781635 0.649034 10.50000 -1.20000 AFIX 65 C52 1 0.507792 0.799236 0.730416 10.50000 0.10592 0.08973 = 0.10087 0.00116 0.07689 0.00214 AFIX 66 C45 1 0.424611 0.901420 0.381852 10.50000 0.11129 0.09479 = 0.12464 -0.00620 0.06308 0.00793 C94 1 0.380301 0.892476 0.350203 10.50000 0.11103 0.09561 = 0.11308 -0.00546 0.06140 0.00805 AFIX 43 H94 2 0.363101 0.920868 0.351508 10.50000 -1.20000 AFIX 65 C68 1 0.361156 0.841990 0.316645 10.50000 0.10891 0.09508 = 0.10221 -0.00207 0.06388 0.00759 C38 1 0.386321 0.800448 0.314736 10.50000 0.10567 0.08784 = 0.09186 0.00465 0.06332 0.00481 C71 1 0.430631 0.809391 0.346385 10.50000 0.10578 0.08599 = 0.10313 0.00471 0.06478 0.00497 AFIX 43 H71 2 0.447830 0.780999 0.345080 10.50000 -1.20000 AFIX 65 C56 1 0.449777 0.859877 0.379943 10.50000 0.10854 0.08663 = 0.11480 0.00112 0.06317 0.00505 AFIX 43 H56 2 0.480061 0.865989 0.401573 10.50000 -1.20000 AFIX 0 C53 1 0.199247 0.557466 0.084803 10.50000 0.08011 0.11398 = 0.08442 0.01332 0.05094 0.01054 AFIX 137 H53A 2 0.169880 0.548754 0.041243 10.50000 -1.50000 H53B 2 0.196793 0.574390 0.122184 10.50000 -1.50000 H53C 2 0.216547 0.523261 0.104284 10.50000 -1.50000 AFIX 0 C58 1 0.462397 0.965461 0.689885 10.50000 0.11463 0.08914 = 0.18403 0.00148 0.08332 -0.00019 AFIX 137 H58A 2 0.473785 0.983652 0.736915 10.50000 -1.50000 H58B 2 0.430254 0.965254 0.660071 10.50000 -1.50000 H58C 2 0.472309 0.985753 0.663921 10.50000 -1.50000 AFIX 66 C70 1 0.227471 0.655979 0.334103 10.50000 0.11001 0.12130 = 0.11228 -0.00775 0.07062 0.02100 C72 1 0.197789 0.631295 0.344470 10.50000 0.11024 0.11997 = 0.11249 -0.00933 0.07123 0.02035 AFIX 43 H72 2 0.167344 0.631403 0.305951 10.50000 -1.20000 AFIX 65 C88 1 0.212654 0.606453 0.411195 10.50000 0.10772 0.11457 = 0.11163 -0.01129 0.07023 0.01977 C85 1 0.257201 0.606294 0.467555 10.50000 0.10730 0.10376 = 0.10625 -0.01130 0.07238 0.02023 AFIX 43 H85 2 0.267361 0.589316 0.513159 10.50000 -1.20000 AFIX 65 C82 1 0.286884 0.630978 0.457189 10.50000 0.10757 0.10401 = 0.10602 -0.00906 0.07242 0.02154 AFIX 43 H82 2 0.317329 0.630869 0.495708 10.50000 -1.20000 AFIX 65 C108 1 0.272019 0.655820 0.390463 10.50000 0.10946 0.11771 = 0.10809 -0.00351 0.07264 0.01985 AFIX 0 C79 1 0.181869 0.580734 0.423327 10.50000 0.11112 0.14903 = 0.11706 -0.00321 0.07062 0.01188 AFIX 137 H79A 2 0.188703 0.541141 0.433878 10.50000 -1.50000 H79B 2 0.151871 0.585087 0.379274 10.50000 -1.50000 H79C 2 0.184402 0.598740 0.464959 10.50000 -1.50000 AFIX 0 C81 1 0.582807 0.830146 0.825813 10.50000 0.11277 0.09844 = 0.14482 -0.01979 0.06571 0.00585 AFIX 3 H81A 2 0.593937 0.854816 0.867963 10.50000 -1.50000 H81B 2 0.599597 0.836056 0.805143 10.50000 -1.50000 H81C 2 0.585977 0.791436 0.841713 10.50000 -1.50000 AFIX 0 C86 1 0.212003 0.683247 0.265341 10.50000 0.10933 0.12132 = 0.11295 -0.00721 0.07186 0.02480 AFIX 3 H86A 2 0.183053 0.668387 0.226941 10.50000 -1.50000 H86B 2 0.232683 0.675507 0.252761 10.50000 -1.50000 H86C 2 0.209873 0.723447 0.269361 10.50000 -1.50000 AFIX 0 C95 1 0.315917 0.831152 0.290003 10.50000 0.11103 0.10491 = 0.11349 -0.01484 0.06864 0.00271 AFIX 137 H95A 2 0.303189 0.864698 0.295460 10.50000 -1.50000 H95B 2 0.315070 0.800859 0.318451 10.50000 -1.50000 H95C 2 0.299000 0.820594 0.238140 10.50000 -1.50000 AFIX 66 C104 1 0.590914 0.531715 0.975906 10.50000 0.13363 0.13298 = 0.13093 0.00729 0.09656 -0.01746 AFIX 43 H104 2 0.606417 0.497496 0.990426 10.50000 -1.20000 AFIX 65 C43 1 0.606020 0.575547 1.025335 10.50000 0.14719 0.13654 = 0.13284 0.00422 0.09224 -0.01279 C50 1 0.583336 0.625614 1.004090 10.50000 0.14840 0.13624 = 0.12844 0.00309 0.09228 -0.01276 AFIX 43 H50 2 0.593660 0.655571 1.037872 10.50000 -1.20000 AFIX 65 C66 1 0.545546 0.631850 0.933418 10.50000 0.14599 0.13183 = 0.12692 -0.00068 0.09437 -0.00881 C87 1 0.530439 0.588019 0.883989 10.50000 0.13432 0.13031 = 0.12576 0.00045 0.09528 -0.01045 C106 1 0.553123 0.537952 0.905232 10.50000 0.12764 0.12870 = 0.12786 0.00427 0.10108 -0.01379 AFIX 43 H106 2 0.542798 0.507995 0.871450 10.50000 -1.20000 AFIX 0 C111 1 0.202702 0.655753 -0.105295 10.50000 0.08026 0.11404 = 0.08451 0.01338 0.05077 0.01043 AFIX 3 H11A 2 0.185822 0.623453 -0.135135 10.50000 -1.50000 H11B 2 0.225792 0.664023 -0.112155 10.50000 -1.50000 H11C 2 0.183132 0.687854 -0.120425 10.50000 -1.50000 AFIX 0 C112 1 0.521240 0.683845 0.910790 10.50000 0.16679 0.13906 = 0.12845 -0.00745 0.08414 0.00304 AFIX 3 H11D 2 0.491620 0.677525 0.897860 10.50000 -1.50000 H11E 2 0.519290 0.698765 0.868190 10.50000 -1.50000 H11F 2 0.536630 0.710435 0.951380 10.50000 -1.50000 AFIX 0 C113 1 0.646300 0.569181 1.098297 10.50000 0.17901 0.15603 = 0.14567 0.00069 0.07179 -0.00376 AFIX 137 H11G 2 0.670208 0.558572 1.094375 10.50000 -1.50000 H11H 2 0.642320 0.540269 1.124841 10.50000 -1.50000 H11I 2 0.653548 0.604407 1.124904 10.50000 -1.50000 AFIX 0 HKLF 4 REM wsx0606a_0m_a.res in C2/m REM wR2 = 0.2576, GooF = S = 0.925, Restrained GooF = 0.872 for all data REM R1 = 0.0710 for 6916 Fo > 4sig(Fo) and 0.1541 for all 16890 data REM 1162 parameters refined using 3224 restraints END WGHT 0.1276 0.0000 REM Highest difference peak 2.130, deepest hole -0.785, 1-sigma level 0.194 Q1 1 0.5200 0.7564 0.7224 11.00000 0.05 1.41 Q2 1 0.7034 0.7176 1.1134 11.00000 0.05 1.31 Q3 1 0.3785 0.6778 0.6203 11.00000 0.05 1.26 Q4 1 0.3610 0.6630 0.4600 11.00000 0.05 1.26 Q5 1 0.4997 0.5841 0.8323 11.00000 0.05 1.06 Q6 1 0.3829 0.6631 0.3530 11.00000 0.05 0.98 Q7 1 0.4008 0.5000 0.6342 10.50000 0.05 0.98 Q8 1 0.2957 0.5199 0.2482 11.00000 0.05 0.96 Q9 1 0.5599 0.5000 0.8380 10.50000 0.05 0.94 Q10 1 0.2770 0.5897 0.1621 11.00000 0.05 0.92 ; _shelx_res_checksum 91582 _shelx_fab_file ; -46 0 14 -3.1807 0.5499 -46 0 15 1.0266 -0.2855 -46 0 16 -6.9348 -0.3820 -46 0 17 3.6157 -0.0938 -46 2 14 0.9077 0.1363 -46 2 15 -0.5377 -0.2285 -46 2 16 -5.8979 0.0954 -46 2 17 -0.4843 0.4853 -46 2 18 5.7874 -1.1761 -45 1 11 -0.8320 -0.0657 -45 1 12 -0.8286 0.3116 -45 1 13 2.0857 -0.1341 -45 1 14 0.2382 -0.0505 -45 1 15 10.0288 -0.5584 -45 1 16 7.6240 0.7683 -45 1 17 -1.7973 -0.3503 -45 1 18 -6.2255 0.3270 -45 1 19 -3.3361 0.0536 -45 1 20 -1.9116 -0.2960 -45 1 21 5.1830 -0.3402 -45 3 11 7.3781 0.5736 -45 3 12 2.3487 -0.3594 -45 3 13 5.4756 -0.2320 -45 3 14 -3.7983 0.1259 -45 3 15 3.2742 -0.0954 -45 3 16 2.0176 0.0435 -45 3 17 -0.1695 0.3151 -45 3 18 -0.6232 -0.5677 -45 3 19 1.5213 1.3405 -45 3 20 -1.6987 -1.3817 -45 5 12 1.7162 -0.4293 -45 5 13 3.6906 -0.6126 -45 5 14 -5.3113 0.6205 -45 5 15 2.2073 -0.1809 -45 5 16 0.0930 -0.2700 -45 5 17 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26 12 6 2.2460 -0.0432 26 12 7 -4.5398 -0.2536 26 14 0 2.6961 -0.0521 26 14 1 -6.9868 0.2124 26 14 2 0.9847 -0.2029 26 14 3 -9.3714 -0.0293 26 14 4 13.1525 -0.0150 26 14 5 -4.1756 0.0166 26 14 6 -0.0905 0.1271 26 16 0 3.3894 0.1017 26 16 1 -9.0679 -0.1087 26 16 2 -4.2041 -0.0102 26 16 3 -9.2670 0.0603 26 16 4 9.9585 -0.0350 26 16 5 -0.5382 0.0192 26 18 0 3.4169 -0.1486 26 18 1 -7.6801 -0.0499 26 18 2 -6.8060 0.2820 26 18 3 -6.0984 0.2983 26 18 4 5.1900 -0.3016 26 20 0 11.4572 -0.1709 26 20 1 -5.9073 -0.1059 26 20 2 -6.9686 0.3007 26 22 0 12.0804 -0.3944 27 1 0 -7.3886 0.7012 27 1 1 4.1957 0.1892 27 1 2 7.6397 0.2994 27 1 3 -9.7714 -1.2774 27 1 4 3.7761 0.3308 27 1 5 -9.7473 -0.1702 27 1 6 10.5378 0.4232 27 1 7 -0.4836 0.0282 27 1 8 4.6445 0.0981 27 3 0 -11.8445 0.1337 27 3 1 2.7099 0.2416 27 3 2 1.4811 -0.1499 27 3 3 -3.4062 -0.1670 27 3 4 1.5657 -0.2922 27 3 5 -6.8546 0.3172 27 3 6 2.3814 -0.0832 27 3 7 3.3092 0.0091 27 3 8 2.5213 0.0422 27 5 0 -9.8417 0.1042 27 5 1 3.5162 -0.3912 27 5 2 0.3586 0.2645 27 5 3 -3.9827 -0.0651 27 5 5 -1.8915 0.0358 27 5 6 2.5221 0.0531 27 5 7 6.4104 -0.3226 27 5 8 -4.4987 0.0919 27 7 0 -16.8122 -0.1912 27 7 1 3.5703 -0.2309 27 7 2 1.5557 0.2244 27 7 3 5.0079 0.1530 27 7 4 -0.0838 -0.0058 27 7 5 -4.4778 0.0489 27 7 6 -1.7009 -0.0134 27 7 7 10.2858 -0.2740 27 7 8 -0.9895 -0.0654 27 9 0 -14.2834 -0.0931 27 9 1 -1.5654 -0.1850 27 9 2 -0.7390 0.2168 27 9 3 7.2569 0.0559 27 9 4 1.1370 -0.0278 27 9 5 -3.9441 0.0744 27 9 6 -1.3540 0.1660 27 9 7 8.4430 -0.2605 27 11 0 -6.3495 0.1409 27 11 1 2.4987 -0.1916 27 11 2 -3.9335 0.2394 27 11 3 5.1953 -0.1095 27 11 4 -2.4277 -0.1733 27 11 5 -5.6331 0.0633 27 11 6 0.6747 0.1752 27 11 7 8.5086 -0.1254 27 13 0 -3.3017 0.1074 27 13 1 4.8347 -0.1433 27 13 2 -2.8813 0.1562 27 13 3 0.5389 -0.1098 27 13 4 -0.1482 -0.4823 27 13 5 -9.1988 0.1596 27 13 6 4.5571 0.2033 27 15 0 -4.3998 -0.1588 27 15 1 3.8520 -0.1081 27 15 2 -2.1171 0.1624 27 15 3 -1.2616 -0.0286 27 15 4 3.9306 -0.4171 27 15 5 -9.3871 0.1502 27 17 0 -2.3564 -0.2768 27 17 1 7.2070 0.1543 27 17 2 -0.2497 0.3426 27 17 3 -4.6301 -0.0549 27 17 4 3.1428 -0.6065 27 19 0 -1.3278 0.0569 27 19 1 2.9741 0.0378 27 19 2 6.1516 0.1160 27 21 0 -6.8032 -0.2529 28 0 0 -1.5566 0.1695 28 0 1 11.7758 -0.7883 28 0 2 -10.6742 -0.3040 28 0 3 7.1751 0.8208 28 0 4 -5.9320 0.3700 28 0 5 17.8614 0.1456 28 0 6 -9.7881 -0.2073 28 0 7 -5.7277 -0.1779 28 0 8 5.1503 -0.3699 28 2 0 -1.1540 0.2074 28 2 1 5.6256 -0.3539 28 2 2 -1.5077 -0.2251 28 2 3 3.7760 0.4530 28 2 4 -4.4880 0.2870 28 2 5 8.1998 0.1971 28 2 6 -2.5059 -0.1994 28 2 7 -4.6254 -0.0904 28 2 8 9.8771 -0.3925 28 4 0 0.7318 0.1478 28 4 1 0.3231 0.0962 28 4 2 -1.2214 -0.0899 28 4 3 2.3224 -0.0044 28 4 4 -0.7914 0.1033 28 4 5 4.7641 0.0885 28 4 6 2.3101 -0.0509 28 4 7 -8.8985 -0.0715 28 4 8 6.6144 -0.1789 28 6 0 8.8627 0.1115 28 6 1 -3.5690 0.3111 28 6 2 -0.4038 -0.1174 28 6 4 -3.3361 -0.1206 28 6 5 2.2677 -0.0052 28 6 6 6.5120 -0.0272 28 6 7 -7.0947 0.0644 28 8 0 5.9539 -0.0084 28 8 1 -10.6201 0.3402 28 8 2 7.7264 -0.1600 28 8 3 -1.9894 -0.1517 28 8 4 -1.7029 -0.1326 28 8 5 -6.0589 -0.0478 28 8 6 7.3321 0.1407 28 8 7 -7.6813 0.0671 28 10 0 -4.8934 -0.0863 28 10 1 -7.3226 0.2453 28 10 2 6.3842 -0.1571 28 10 3 5.8886 -0.0296 28 10 4 -1.9147 -0.0526 28 10 5 -5.6959 -0.0424 28 10 6 4.0121 0.0806 28 12 0 -5.8136 -0.0761 28 12 1 -0.2162 0.1819 28 12 2 0.8587 -0.1063 28 12 3 10.0845 0.0428 28 12 4 -9.8665 0.0348 28 12 5 2.9813 -0.0005 28 12 6 0.5689 -0.0222 28 14 0 -7.8311 -0.0018 28 14 1 6.9557 -0.0279 28 14 2 -0.2024 0.0020 28 14 3 14.6101 0.0544 28 14 4 -14.2486 0.4356 28 14 5 6.6094 0.0021 28 16 0 -5.9140 0.0744 28 16 1 5.2387 0.0438 28 16 2 1.5064 -0.0518 28 16 3 12.3384 -0.0790 28 18 0 -4.0096 0.1371 28 18 1 8.4328 0.1399 28 18 2 -1.8659 -0.3051 28 20 0 -5.6590 -0.0166 29 1 0 18.1266 -0.8711 29 1 1 -12.0224 0.5515 29 1 2 -3.4578 0.0562 29 1 3 1.8431 0.2569 29 1 4 6.8340 -0.8589 29 1 5 -4.9758 -0.2464 29 1 6 -0.0687 0.1999 29 1 7 -0.5661 0.1088 29 3 0 11.9484 -0.1914 29 3 1 -3.9798 -0.2651 29 3 2 -2.3584 0.3932 29 3 3 3.5907 -0.1464 29 3 4 0.6549 -0.2237 29 3 5 -1.0773 -0.4493 29 3 6 -1.2127 0.3659 29 3 7 3.8084 0.1793 29 5 0 13.4764 -0.2637 29 5 1 -2.2573 -0.1463 29 5 2 -3.5763 -0.0471 29 5 3 2.8580 0.2006 29 5 4 5.6013 -0.1875 29 5 5 0.4282 -0.0684 29 5 6 -4.7786 0.1264 29 5 7 -3.3771 0.3329 29 7 0 11.8593 0.1421 29 7 1 8.5618 -0.3532 29 7 2 -8.2526 0.0643 29 7 3 -0.1372 0.1180 29 7 4 2.6013 0.0822 29 7 5 8.8795 -0.0865 29 7 6 -4.0917 0.0538 29 7 7 -3.2898 0.1240 29 9 0 12.4277 0.1275 29 9 1 12.4844 -0.2192 29 9 2 -4.2841 -0.0721 29 9 3 -1.2273 0.2324 29 9 4 -0.7639 0.1022 29 9 5 11.2192 0.0560 29 9 6 -7.9195 -0.3277 29 11 0 14.9493 0.0024 29 11 1 0.0549 -0.2355 29 11 2 -1.2774 -0.0832 29 11 3 -8.2810 0.0765 29 11 4 5.5544 0.2795 29 11 5 8.6988 -0.0605 29 13 0 14.5117 -0.1248 29 13 1 -8.6055 -0.0675 29 13 2 -0.2693 -0.1278 29 13 3 -11.7876 -0.0357 29 13 4 10.7742 0.2695 29 15 0 12.9129 0.0074 29 15 1 -7.9079 0.1820 29 15 2 2.0632 -0.0733 29 15 3 -6.5252 -0.0560 29 17 0 7.0926 0.1483 29 17 1 -9.5836 0.1980 29 17 2 -3.0362 -0.1588 29 19 0 4.6964 -0.0007 30 0 0 -10.3349 1.2669 30 0 1 -4.0668 -0.6171 30 0 2 7.0516 0.5244 30 0 3 -3.5858 -1.2761 30 0 4 -0.6139 1.0524 30 0 5 -5.5893 0.0940 30 0 6 -0.2618 0.0415 30 2 0 -6.5628 0.0199 30 2 1 0.9494 0.4200 30 2 2 4.2509 -0.3292 30 2 3 -7.2682 -0.1700 30 2 4 -1.2916 0.3072 30 2 5 -0.6708 0.5385 30 2 6 1.6164 -0.4750 30 4 0 -6.0170 -0.0681 30 4 1 1.6529 0.2708 30 4 2 3.0265 -0.1106 30 4 3 -5.4368 -0.0600 30 4 4 -3.2937 0.3681 30 4 5 -1.2262 0.2307 30 4 6 -2.3416 -0.3610 30 6 0 -10.8250 -0.2476 30 6 1 -5.1860 0.2034 30 6 2 -0.4461 0.0806 30 6 3 -1.5168 -0.0733 30 6 4 0.2801 0.2003 30 6 5 -1.1805 0.1606 30 6 6 -5.6268 -0.2879 30 8 0 -7.5060 -0.2642 30 8 1 -3.2517 0.2367 30 8 2 -0.2517 0.0470 30 8 3 -4.9606 -0.0896 30 8 4 0.4821 0.0299 30 8 5 -4.2346 0.1525 30 10 0 -4.5809 0.0067 30 10 1 3.3819 0.0873 30 10 2 0.0569 0.1712 30 10 3 -5.8317 -0.2418 30 10 4 -4.3178 -0.0578 30 10 5 -6.3378 0.0892 30 12 0 -8.1974 0.0884 30 12 1 3.9772 0.2220 30 12 2 -0.7481 0.0138 30 12 3 -0.8270 -0.0925 30 12 4 -2.8270 -0.3218 30 14 0 -1.8585 0.1961 30 14 1 4.6983 0.1099 30 14 2 -0.4774 0.0413 30 14 3 -5.0667 -0.1025 30 16 0 -0.3817 0.0773 30 16 1 5.1519 -0.0764 30 16 2 2.4015 -0.1090 30 18 0 2.4766 0.1122 31 1 0 -8.7639 0.0981 31 1 1 7.0135 -0.4020 31 1 2 -6.2602 -0.0119 31 1 3 2.7618 0.5721 31 1 4 0.3527 -0.1009 31 1 5 6.2756 -0.3163 31 1 6 -6.7244 0.2469 31 3 0 -1.8272 0.4934 31 3 1 1.5525 -0.3995 31 3 2 -5.2037 0.0721 31 3 3 -1.4433 0.1158 31 3 4 6.8979 -0.1309 31 3 5 4.5028 -0.2345 31 5 0 -5.9293 0.4090 31 5 1 -1.8048 -0.0716 31 5 2 0.6823 -0.1534 31 5 3 1.6706 0.0677 31 5 4 3.9911 -0.2819 31 5 5 -1.3149 -0.0971 31 7 0 -2.4311 0.3967 31 7 1 -7.8371 -0.1339 31 7 2 4.3468 -0.0600 31 7 3 4.2875 -0.1285 31 7 4 5.4687 -0.1335 31 7 5 -4.5357 -0.1876 31 9 0 1.2849 -0.0562 31 9 1 -8.4805 -0.0521 31 9 2 -1.2338 -0.0393 31 9 3 2.3594 0.0977 31 9 4 5.6832 -0.1797 31 11 0 -1.6047 -0.1828 31 11 1 -6.1122 -0.0576 31 11 2 -1.0882 0.1354 31 11 3 6.5836 0.1871 31 11 4 5.6725 -0.0407 31 13 0 -4.8669 -0.1731 31 13 1 -2.3782 -0.1588 31 13 2 -0.2958 0.1557 31 13 3 12.5587 0.2718 31 15 0 -3.3113 -0.1439 31 15 1 -1.6975 -0.2741 31 17 0 -3.5518 -0.1708 32 0 1 -7.0246 0.7421 32 0 2 9.6687 -0.1119 32 0 3 3.2415 -0.3450 32 0 4 1.1836 -0.3495 32 0 5 -8.0651 0.1856 32 2 0 2.7470 -0.6454 32 2 1 -7.1406 0.4526 32 2 2 3.4825 0.1048 32 2 3 8.8929 -0.3244 32 2 4 0.4237 -0.2126 32 2 5 -7.2499 0.0598 32 4 0 3.2430 -0.4957 32 4 1 -3.9985 0.0421 32 4 2 0.8855 0.3609 32 4 3 7.8741 -0.1949 32 4 4 -2.4734 -0.0405 32 6 0 0.8750 -0.3806 32 6 1 5.1761 0.0313 32 6 2 2.8128 0.1884 32 6 3 7.2873 0.0210 32 6 4 -6.0770 0.0721 32 8 0 -0.9130 -0.0605 32 8 1 4.5540 0.0033 32 8 2 -1.5475 0.0551 32 8 3 9.5948 0.0684 32 8 4 -5.8142 0.1631 32 10 0 1.2730 0.1500 32 10 1 -5.0709 0.0319 32 10 2 -1.5428 -0.1110 32 10 3 6.5810 -0.0487 32 12 0 4.4668 0.2221 32 12 1 -3.8656 -0.0401 32 12 2 4.0148 -0.2272 32 14 0 2.4805 0.1078 32 14 1 -6.9219 0.0196 32 16 0 -0.1018 -0.0296 33 1 0 6.4226 0.8633 33 1 1 7.2818 -0.5371 33 1 2 -7.0496 -0.0514 33 1 3 -4.3651 0.1711 33 1 4 -0.3582 0.3489 33 3 0 0.8600 0.3511 33 3 1 3.2761 0.0446 33 3 2 -2.7495 -0.4594 33 3 3 -2.0007 0.3661 33 3 4 -0.2613 0.2154 33 5 0 0.5891 0.3398 33 5 1 5.6754 0.0301 33 5 2 -2.7482 -0.2393 33 5 3 -5.9984 0.1023 33 7 0 1.3223 0.0847 33 7 1 4.2212 0.0698 33 7 2 0.8218 -0.1729 33 7 3 -11.6700 0.1131 33 9 0 -8.5018 0.1309 33 9 1 5.1698 0.0701 33 9 2 4.9311 0.0315 33 9 3 -8.6543 -0.0961 33 11 0 -10.0334 0.1524 33 11 1 11.7809 0.1271 33 11 2 3.8961 -0.0047 33 13 0 -4.6834 0.1054 33 13 1 13.6570 0.1956 33 15 0 -4.8578 0.1301 34 0 0 -4.5217 -0.7264 34 0 1 -5.1597 0.2389 34 0 2 2.6788 0.0599 34 0 3 4.9951 -0.0406 34 2 0 -6.4762 -0.1158 34 2 1 -5.3969 -0.2416 34 2 2 6.7475 0.3739 34 2 3 3.0011 -0.3536 34 4 0 -3.2074 -0.0817 34 4 1 -5.5541 -0.0268 34 4 2 6.0088 0.0682 34 4 3 0.4297 -0.2582 34 6 0 3.4216 0.0245 34 6 1 -5.4819 -0.0622 34 6 2 0.5008 0.0236 34 8 0 4.5722 -0.0311 34 8 1 -3.4842 -0.0693 34 8 2 -0.1709 -0.0285 34 10 0 6.2288 -0.2601 34 10 1 -0.7329 -0.0981 34 12 0 5.7197 -0.3956 35 1 0 -0.8985 -0.1923 35 1 1 -1.1929 0.5444 35 1 2 6.5422 -0.4894 35 3 0 -0.2552 -0.1369 35 3 1 5.1573 0.2226 35 3 2 3.8880 -0.0975 35 5 0 0.5157 -0.0478 35 5 1 3.0721 -0.0196 35 5 2 1.0750 0.0517 35 7 0 -4.5129 -0.1277 35 7 1 2.0232 0.0579 35 9 0 1.1933 0.1048 35 9 1 1.7122 -0.1144 35 11 0 4.0625 0.1077 36 0 0 2.1577 0.2457 36 0 1 7.9404 -0.7683 36 2 0 4.2774 0.2181 36 2 1 6.9995 -0.4655 36 4 0 1.3629 0.0193 36 4 1 2.3904 -0.1850 36 6 0 0.6597 0.0733 36 6 1 -2.0961 -0.1748 36 8 0 2.2087 -0.0415 37 1 0 -3.9058 -0.0855 37 3 0 -0.2930 0.1243 37 5 0 -2.0718 -0.0204 0 0 0 0.0 0.0 ; _shelx_fab_checksum 31917 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 I2 I 0.61249(4) 0.58944(5) 0.83185(6) 0.0739(3) Uani 1 1 d . . . . . I3 I 0.44256(4) 0.75003(5) 0.50034(7) 0.0818(4) Uani 1 1 d . . . . . I4 I 0.29550(5) 0.500000 0.37523(9) 0.0855(5) Uani 1 2 d S T P A . I5 I 0.37289(5) 0.500000 0.60740(8) 0.0678(4) Uani 1 2 d S T P A . Ag1 Ag 0.48123(5) 0.500000 0.60863(8) 0.0547(4) Uani 1 2 d S T P A . Ag2 Ag 0.38294(5) 0.67362(6) 0.49592(8) 0.0868(4) Uani 1 1 d . . . . . Ag3 Ag 0.40829(4) 0.66824(5) 0.38413(7) 0.0714(3) Uani 1 1 d . . . . . Ag4 Ag 0.500000 0.500000 0.500000 0.0562(5) Uani 1 4 d S T P A . Ag5 Ag 0.48851(4) 0.66870(5) 0.61622(7) 0.0667(3) Uani 1 1 d . . . . . Ag6 Ag 0.57606(5) 0.500000 0.72302(9) 0.0621(4) Uani 1 2 d S T P A . Ag7 Ag 0.57956(4) 0.67959(5) 0.73054(8) 0.0756(4) Uani 1 1 d . . . . . Ag8 Ag 0.39033(5) 0.500000 0.49700(9) 0.0608(4) Uani 1 2 d S T P A . Ag9 Ag 0.44602(4) 0.58597(5) 0.49902(6) 0.0590(3) Uani 1 1 d . . . . . Ag10 Ag 0.500000 0.66783(7) 0.500000 0.0634(4) Uani 1 2 d S T P A . Ag11 Ag 0.46412(6) 0.500000 0.72916(10) 0.0683(4) Uani 1 2 d S T P A . Ag12 Ag 0.42587(4) 0.58729(4) 0.60341(7) 0.0613(3) Uani 1 1 d . . . . . Ag13 Ag 0.36700(4) 0.58052(6) 0.27525(7) 0.0784(4) Uani 1 1 d . . . . . Ag14 Ag 0.53889(4) 0.58273(5) 0.61427(6) 0.0590(3) Uani 1 1 d . . . . . Ag15 Ag 0.35383(4) 0.58649(6) 0.39097(7) 0.0774(4) Uani 1 1 d . . . . . Ag16 Ag 0.40666(5) 0.500000 0.38872(9) 0.0643(4) Uani 1 2 d S T P A . Ag17 Ag 0.30598(7) 0.500000 0.25972(12) 0.1009(7) Uani 1 2 d S T P A . Ag18 Ag 0.51896(4) 0.57973(5) 0.72262(7) 0.0615(3) Uani 1 1 d . . . . . Cu3 Cu 0.31899(15) 0.6841(2) 0.2889(3) 0.0707(11) Uani 0.5 1 d . . P A . Cu4 Cu 0.47081(7) 0.67064(8) 0.72531(12) 0.0719(5) Uani 1 1 d . . . . . S00Q S 0.47958(15) 0.59314(16) 0.7904(3) 0.0734(11) Uani 1 1 d . . . . . S00R S 0.40083(15) 0.68267(17) 0.6221(3) 0.0784(11) Uani 1 1 d . . . . . C31 C 0.2570(5) 0.6668(8) 0.6656(11) 0.156(6) Uani 1 1 d D U . . . H31A H 0.239985 0.701296 0.648904 0.233 Uiso 1 1 calc R U . . . H31B H 0.269810 0.661098 0.717682 0.233 Uiso 1 1 calc R U . . . H31C H 0.237750 0.635506 0.637150 0.233 Uiso 1 1 calc R U . . . C80 C 0.3586(3) 0.6343(5) 0.6758(7) 0.098(3) Uani 1 1 d G U . . . H80 H 0.381370 0.607384 0.697398 0.118 Uiso 1 1 calc R U . . . C96 C 0.3583(3) 0.6768(5) 0.6334(7) 0.098(3) Uani 1 1 d G U . . . C51 C 0.3249(4) 0.7161(4) 0.6018(6) 0.112(3) Uani 1 1 d G U . . . C99 C 0.2918(3) 0.7130(4) 0.6126(6) 0.120(4) Uani 1 1 d DG U . . . H99 H 0.269023 0.739843 0.591014 0.143 Uiso 1 1 calc R U . . . C89 C 0.2921(3) 0.6705(5) 0.6550(6) 0.121(3) Uani 1 1 d DG U . . . C69 C 0.3255(4) 0.6311(4) 0.6866(6) 0.107(3) Uani 1 1 d DG U . . . H69 H 0.325710 0.602068 0.715567 0.129 Uiso 1 1 calc R U . . . C84 C 0.3231(7) 0.7648(8) 0.5527(11) 0.133(6) Uani 1 1 d . U . . . H84A H 0.351692 0.783414 0.578727 0.200 Uiso 1 1 calc R U . . . H84B H 0.300510 0.791607 0.542644 0.200 Uiso 1 1 calc R U . . . H84C H 0.316062 0.749582 0.506390 0.200 Uiso 1 1 calc R U . . . Cu2 Cu 0.30738(15) 0.6522(2) 0.2646(3) 0.0714(11) Uani 0.5 1 d . . P A -2 S1 S 0.2772(3) 0.5778(5) 0.1872(6) 0.087(3) Uani 0.5 1 d D . P A -2 S2 S 0.3061(4) 0.6704(5) 0.3646(7) 0.087(3) Uani 0.5 1 d D U P A -2 S6 S 0.5252(14) 0.7285(12) 0.743(2) 0.078(6) Uani 0.5 1 d D . P A -2 S20 S 0.3527(3) 0.7125(4) 0.2552(5) 0.067(2) Uani 0.5 1 d . . P A -2 P P 0.5539(6) 0.8185(7) 0.9997(9) 0.071(3) Uani 0.25 1 d D U P B -2 C1 C 0.5633(7) 0.8076(9) 1.0856(15) 0.077(4) Uani 0.25 1 d D U P B -2 C2 C 0.5934(14) 0.7536(16) 1.1926(19) 0.077(6) Uani 0.25 1 d D U P B -2 H2 H 0.609543 0.721983 1.220986 0.093 Uiso 0.25 1 calc R U P B -2 C3 C 0.4473(12) 0.7055(14) 0.886(2) 0.078(7) Uani 0.25 1 d D U P B -2 H3 H 0.438532 0.672964 0.897952 0.094 Uiso 0.25 1 calc R U P B -2 C9 C 0.6048(11) 0.7866(14) 1.008(2) 0.071(3) Uani 0.25 1 d G U P B -2 C91 C 0.6463(13) 0.7909(14) 1.0733(18) 0.071(3) Uani 0.25 1 d G U P B -2 H91 H 0.650917 0.813788 1.111711 0.085 Uiso 0.25 1 calc R U P B -2 C10 C 0.6813(10) 0.7616(16) 1.0823(16) 0.071(3) Uani 0.25 1 d G U P B -2 H10 H 0.709683 0.764578 1.126873 0.085 Uiso 0.25 1 calc R U P B -2 C12 C 0.6746(11) 0.7281(14) 1.026(2) 0.071(3) Uani 0.25 1 d G U P B -2 H12 H 0.698430 0.708114 1.032162 0.085 Uiso 0.25 1 calc R U P B -2 C8 C 0.6330(13) 0.7238(14) 0.9607(18) 0.070(3) Uani 0.25 1 d G U P B -2 H8 H 0.628412 0.700858 0.922287 0.084 Uiso 0.25 1 calc R U P B -2 C30 C 0.5981(10) 0.7530(16) 0.9517(16) 0.071(3) Uani 0.25 1 d G U P B -2 H30 H 0.569645 0.750067 0.907123 0.085 Uiso 0.25 1 calc R U P B -2 C11 C 0.4999(12) 0.9669(17) 0.930(2) 0.088(6) Uani 0.25 1 d G U P B -2 H11 H 0.474626 0.985640 0.919997 0.106 Uiso 0.25 1 calc R U P B -2 C5 C 0.5088(14) 0.9129(17) 0.957(3) 0.085(5) Uani 0.25 1 d G U P B -2 H5 H 0.489502 0.894805 0.965517 0.102 Uiso 0.25 1 calc R U P B -2 C47 C 0.5458(15) 0.8855(13) 0.972(3) 0.081(4) Uani 0.25 1 d G U P B -2 C101 C 0.5739(12) 0.9121(16) 0.959(2) 0.083(5) Uani 0.25 1 d G U P B -2 H101 H 0.599228 0.893336 0.969000 0.100 Uiso 0.25 1 calc R U P B -2 C13 C 0.5651(13) 0.9660(16) 0.932(2) 0.086(6) Uani 0.25 1 d G U P B -2 H13 H 0.584353 0.984171 0.923480 0.103 Uiso 0.25 1 calc R U P B -2 C7 C 0.5281(14) 0.9934(14) 0.917(2) 0.089(6) Uani 0.25 1 d G U P B -2 H7 H 0.522052 1.030324 0.898978 0.107 Uiso 0.25 1 calc R U P B -2 C14 C 0.1617(9) 0.5795(14) 0.379(2) 0.134(9) Uani 0.5 1 d D U P A -2 H14A H 0.172013 0.545300 0.408506 0.201 Uiso 0.5 1 calc R U P A -2 H14B H 0.135570 0.571404 0.330095 0.201 Uiso 0.5 1 calc R U P A -2 H14C H 0.154310 0.606916 0.403076 0.201 Uiso 0.5 1 calc R U P A -2 C16 C 0.5119(7) 0.7923(8) 0.6926(12) 0.109(5) Uani 0.5 1 d DG U P A -2 C97 C 0.5328(7) 0.8064(9) 0.6595(14) 0.109(5) Uani 0.5 1 d DG U P A -2 H97 H 0.555746 0.783680 0.666614 0.131 Uiso 0.5 1 calc R U P A -2 C6 C 0.5201(7) 0.8537(9) 0.6161(12) 0.113(5) Uani 0.5 1 d DG U P A -2 H6 H 0.534334 0.863336 0.593553 0.136 Uiso 0.5 1 calc R U P A -2 C37 C 0.4865(7) 0.8869(8) 0.6058(11) 0.116(5) Uani 0.5 1 d DG U P A -2 C4 C 0.4656(6) 0.8729(8) 0.6388(11) 0.114(5) Uani 0.5 1 d DG U P A -2 H4 H 0.442643 0.895576 0.631722 0.137 Uiso 0.5 1 calc R U P A -2 C54 C 0.4783(6) 0.8255(8) 0.6822(11) 0.109(5) Uani 0.5 1 d DG U P A -2 C19 C 0.4981(10) 0.7793(10) 0.9210(16) 0.078(5) Uani 0.25 1 d D U P B -2 C20 C 0.4361(12) 0.7716(16) 0.7984(17) 0.076(7) Uani 0.25 1 d D U P B -2 H20 H 0.419118 0.785126 0.749496 0.091 Uiso 0.25 1 calc R U P B -2 C21 C 0.4847(12) 0.7327(12) 0.9379(18) 0.080(6) Uani 0.25 1 d D U P B -2 H21 H 0.501658 0.719121 0.986768 0.096 Uiso 0.25 1 calc R U P B -2 C23 C 0.5199(6) 0.5752(8) 0.9970(9) 0.082(7) Uani 0.5 1 d DG . P A -2 H23 H 0.508602 0.560364 1.022361 0.098 Uiso 0.5 1 calc R U P A -2 C32 C 0.4952(6) 0.5720(8) 0.9209(9) 0.071(5) Uani 0.5 1 d G . P A -2 C107 C 0.5118(6) 0.5937(8) 0.8838(9) 0.071(5) Uani 0.5 1 d DG . P A -2 C34 C 0.5529(7) 0.6186(9) 0.9227(11) 0.080(7) Uani 0.5 1 d G . P A -2 H34 H 0.564166 0.633488 0.897349 0.096 Uiso 0.5 1 calc R U P A -2 C22 C 0.5775(6) 0.6218(9) 0.9988(11) 0.098(10) Uani 0.5 1 d DG . P A -2 H22 H 0.605634 0.638869 1.025354 0.117 Uiso 0.5 1 calc R U P A -2 C44 C 0.5610(6) 0.6001(9) 1.0359(9) 0.082(7) Uani 0.5 1 d G . P A -2 C24 C 0.3528(9) 0.8048(9) 0.1695(12) 0.0772(18) Uani 0.5 1 d D U P A -2 H24A H 0.382941 0.810473 0.184673 0.116 Uiso 0.5 1 calc R U P A -2 H24B H 0.332740 0.827572 0.126122 0.116 Uiso 0.5 1 calc R U P A -2 H24C H 0.344884 0.765591 0.157663 0.116 Uiso 0.5 1 calc R U P A -2 C26 C 0.4736(11) 0.7988(14) 0.8505(15) 0.076(6) Uani 0.25 1 d D U P B -2 H26 H 0.482603 0.830971 0.837969 0.091 Uiso 0.25 1 calc R U P B -2 C28 C 0.4733(11) 0.9363(10) 0.5602(17) 0.134(8) Uani 0.5 1 d D U P A -2 H28A H 0.496172 0.964695 0.585743 0.201 Uiso 0.5 1 calc R U P A -2 H28B H 0.445772 0.950676 0.550321 0.201 Uiso 0.5 1 calc R U P A -2 H28C H 0.468932 0.926876 0.513740 0.201 Uiso 0.5 1 calc R U P A -2 C35 C 0.4571(9) 0.8110(12) 0.7177(17) 0.110(7) Uani 0.5 1 d D U P A -2 H35A H 0.442058 0.775233 0.698763 0.165 Uiso 0.5 1 calc R U P A -2 H35B H 0.435616 0.839713 0.707461 0.165 Uiso 0.5 1 calc R U P A -2 H35C H 0.479147 0.808207 0.770743 0.165 Uiso 0.5 1 calc R U P A -2 C36 C 0.5777(14) 0.7906(16) 1.2186(19) 0.081(6) Uani 0.25 1 d D U P B -2 H36 H 0.582658 0.784568 1.264839 0.097 Uiso 0.25 1 calc R U P B -2 C40 C 0.3320(9) 0.9501(6) 0.3020(14) 0.0777(18) Uani 0.5 1 d D U P A -2 H40A H 0.308512 0.953155 0.309118 0.116 Uiso 0.5 1 calc R U P A -2 H40B H 0.323783 0.970783 0.258017 0.116 Uiso 0.5 1 calc R U P A -2 H40C H 0.359192 0.965432 0.344792 0.116 Uiso 0.5 1 calc R U P A -2 C57 C 0.4501(11) 0.5462(14) 0.8794(15) 0.089(8) Uani 0.5 1 d D . P A -2 H57A H 0.449004 0.514362 0.851142 0.134 Uiso 0.5 1 calc R U P A -2 H57B H 0.428201 0.573783 0.845973 0.134 Uiso 0.5 1 calc R U P A -2 H57C H 0.443745 0.533851 0.914169 0.134 Uiso 0.5 1 calc R U P A -2 C59 C 0.5893(12) 0.6032(17) 1.122(2) 0.113(12) Uani 0.5 1 d D . P A -2 H59A H 0.603897 0.567503 1.143158 0.170 Uiso 0.5 1 calc R U P A -2 H59B H 0.570104 0.611577 1.137883 0.170 Uiso 0.5 1 calc R U P A -2 H59C H 0.611420 0.632522 1.139774 0.170 Uiso 0.5 1 calc R U P A -2 C60 C 0.2512(6) 0.6079(7) -0.0125(8) 0.0909(13) Uani 0.5 1 d DG U P A -2 H60 H 0.240103 0.637799 -0.046464 0.109 Uiso 0.5 1 calc R U P A -2 C67 C 0.2556(6) 0.6137(6) 0.0534(8) 0.0908(13) Uani 0.5 1 d DG U P A -2 C62 C 0.2718(6) 0.5699(6) 0.1031(8) 0.0908(13) Uani 0.5 1 d DG U P A -2 C73 C 0.2836(6) 0.5204(6) 0.0868(8) 0.0908(13) Uani 0.5 1 d DG U P A -2 H73 H 0.294626 0.490465 0.120755 0.109 Uiso 0.5 1 calc R U P A -2 C78 C 0.2791(6) 0.5146(6) 0.0209(9) 0.0909(13) Uani 0.5 1 d DG U P A -2 H78 H 0.287122 0.480700 0.009802 0.109 Uiso 0.5 1 calc R U P A -2 C74 C 0.2629(6) 0.5583(7) -0.0288(8) 0.0909(13) Uani 0.5 1 d DG U P A -2 C64 C 0.2452(10) 0.6654(8) 0.0723(14) 0.0910(14) Uani 0.5 1 d D U P A -2 H64A H 0.242179 0.694663 0.039141 0.136 Uiso 0.5 1 calc R U P A -2 H64B H 0.268801 0.675255 0.122941 0.136 Uiso 0.5 1 calc R U P A -2 H64C H 0.217596 0.661556 0.067679 0.136 Uiso 0.5 1 calc R U P A -2 C75 C 0.2117(11) 0.6616(15) 0.2372(15) 0.134(9) Uani 0.5 1 d D U P A -2 H75A H 0.211838 0.702341 0.237313 0.201 Uiso 0.5 1 calc R U P A -2 H75B H 0.182879 0.648192 0.196574 0.201 Uiso 0.5 1 calc R U P A -2 H75C H 0.234237 0.648006 0.231256 0.201 Uiso 0.5 1 calc R U P A -2 C76 C 0.1958(6) 0.6014(11) 0.3742(13) 0.117(6) Uani 0.5 1 d DG U P A -2 C100 C 0.2383(7) 0.6033(13) 0.4377(12) 0.108(6) Uani 0.5 1 d DG U P A -2 H100 H 0.244247 0.590192 0.482690 0.129 Uiso 0.5 1 calc R U P A -2 C42 C 0.2722(6) 0.6243(11) 0.4353(12) 0.102(5) Uani 0.5 1 d G U P A -2 H42 H 0.301235 0.625517 0.478762 0.123 Uiso 0.5 1 calc R U P A -2 C61 C 0.2635(6) 0.6434(6) 0.3695(14) 0.104(5) Uani 0.5 1 d DG U P A -2 C63 C 0.2210(7) 0.6416(9) 0.3060(12) 0.116(5) Uani 0.5 1 d DG U P A -2 C105 C 0.1872(6) 0.6206(11) 0.3083(12) 0.118(6) Uani 0.5 1 d DG U P A -2 H105 H 0.158129 0.619318 0.264897 0.142 Uiso 0.5 1 calc R U P A -2 C77 C 0.2574(9) 0.5521(11) -0.0985(10) 0.0912(14) Uani 0.5 1 d D U P A -2 H77A H 0.276721 0.522601 -0.094393 0.137 Uiso 0.5 1 calc R U P A -2 H77B H 0.264831 0.587137 -0.111190 0.137 Uiso 0.5 1 calc R U P A -2 H77C H 0.226799 0.542490 -0.136826 0.137 Uiso 0.5 1 calc R U P A -2 C83 C 0.5860(13) 0.7620(13) 1.1262(18) 0.077(5) Uani 0.25 1 d D U P B -2 H83 H 0.596640 0.736097 1.107919 0.092 Uiso 0.25 1 calc R U P B -2 C90 C 0.4225(11) 0.7252(15) 0.8154(19) 0.075(7) Uani 0.25 1 d D U P B -2 H90 H 0.396092 0.706923 0.778752 0.090 Uiso 0.25 1 calc R U P B -2 C93 C 0.5480(13) 0.8451(14) 1.1115(19) 0.081(5) Uani 0.25 1 d D U P B -2 H93 H 0.532599 0.877201 1.083646 0.097 Uiso 0.25 1 calc R U P B -2 C98 C 0.5548(16) 0.8361(17) 1.178(2) 0.082(6) Uani 0.25 1 d D U P B -2 H98 H 0.543669 0.861692 1.195689 0.098 Uiso 0.25 1 calc R U P B -2 C114 C 0.3386(6) 0.8920(5) 0.2932(9) 0.0772(17) Uani 0.5 1 d DG U P A -2 C103 C 0.3410(6) 0.8520(7) 0.3403(9) 0.0772(17) Uani 0.5 1 d DG U P A -2 H103 H 0.338114 0.862623 0.378287 0.093 Uiso 0.5 1 calc R U P A -2 C18 C 0.3476(7) 0.7966(6) 0.3318(10) 0.0772(17) Uani 0.5 1 d G U P A -2 H18 H 0.349216 0.769328 0.363979 0.093 Uiso 0.5 1 calc R U P A -2 C55 C 0.3518(6) 0.7812(5) 0.2762(10) 0.0771(17) Uani 0.5 1 d DG U P A -2 C41 C 0.3495(6) 0.8211(6) 0.2291(8) 0.0772(17) Uani 0.5 1 d DG U P A -2 C102 C 0.3429(6) 0.8765(6) 0.2376(9) 0.0772(17) Uani 0.5 1 d DG U P A -2 H102 H 0.341247 0.903816 0.205466 0.093 Uiso 0.5 1 calc R U P A -2 S00P S 0.5236(13) 0.7268(11) 0.745(2) 0.067(5) Uani 0.5 1 d . . P A -1 S00S S 0.3619(3) 0.7407(4) 0.2690(6) 0.0768(17) Uani 0.5 1 d . U P A -1 S00T S 0.3130(4) 0.6891(6) 0.3861(7) 0.086(3) Uani 0.5 1 d . . P A -1 S00U S 0.2834(3) 0.6100(5) 0.2110(6) 0.0902(13) Uani 0.5 1 d D U P A -1 C25 C 0.2222(6) 0.6439(7) -0.0282(8) 0.0909(13) Uani 0.5 1 d DG U P A -1 C33 C 0.2019(5) 0.6073(7) -0.0085(8) 0.0909(13) Uani 0.5 1 d DG U P A -1 H33 H 0.175110 0.589899 -0.045375 0.109 Uiso 0.5 1 calc R U P A -1 C92 C 0.2208(5) 0.5961(6) 0.0650(8) 0.0908(13) Uani 0.5 1 d DG U P A -1 C65 C 0.2600(5) 0.6215(7) 0.1189(8) 0.0908(13) Uani 0.5 1 d DG U P A -1 C109 C 0.2804(5) 0.6581(8) 0.0993(9) 0.0907(13) Uani 0.5 1 d DG U P A -1 H109 H 0.307166 0.675505 0.136124 0.109 Uiso 0.5 1 calc R U P A -1 C110 C 0.2615(6) 0.6693(7) 0.0257(10) 0.0908(13) Uani 0.5 1 d DG U P A -1 H110 H 0.275345 0.694362 0.012265 0.109 Uiso 0.5 1 calc R U P A -1 C27 C 0.4450(9) 0.9539(10) 0.4176(19) 0.141(10) Uani 0.5 1 d D U P A -1 H27A H 0.426392 0.984658 0.386052 0.211 Uiso 0.5 1 calc R U P A -1 H27B H 0.473828 0.956653 0.426189 0.211 Uiso 0.5 1 calc R U P A -1 H27C H 0.448527 0.955912 0.464517 0.211 Uiso 0.5 1 calc R U P A -1 C39 C 0.5370(6) 0.8422(7) 0.7706(10) 0.088(6) Uani 0.5 1 d DG . P A -1 C15 C 0.5224(6) 0.8968(6) 0.7568(11) 0.103(8) Uani 0.5 1 d DG . P A -1 H15 H 0.542307 0.926160 0.784270 0.124 Uiso 0.5 1 calc R U P A -1 C17 C 0.4785(6) 0.9086(6) 0.7029(11) 0.100(8) Uani 0.5 1 d DG . P A -1 C46 C 0.4493(5) 0.8656(8) 0.6627(10) 0.093(7) Uani 0.5 1 d DG . P A -1 H46 H 0.419352 0.873655 0.625864 0.112 Uiso 0.5 1 calc R U P A -1 C48 C 0.4640(6) 0.8110(7) 0.6765(11) 0.086(6) Uani 0.5 1 d G . P A -1 H48 H 0.443997 0.781635 0.649034 0.104 Uiso 0.5 1 calc R U P A -1 C52 C 0.5078(7) 0.7992(6) 0.7304(10) 0.089(6) Uani 0.5 1 d DG . P A -1 C45 C 0.4246(6) 0.9014(7) 0.3819(12) 0.113(6) Uani 0.5 1 d DG U P A -1 C94 C 0.3803(6) 0.8925(7) 0.3502(13) 0.109(6) Uani 0.5 1 d DG U P A -1 H94 H 0.363101 0.920868 0.351508 0.130 Uiso 0.5 1 calc R U P A -1 C68 C 0.3612(6) 0.8420(8) 0.3166(14) 0.100(5) Uani 0.5 1 d DG U P A -1 C38 C 0.3863(7) 0.8004(7) 0.3147(13) 0.092(5) Uani 0.5 1 d DG U P A -1 C71 C 0.4306(7) 0.8094(8) 0.3464(14) 0.096(5) Uani 0.5 1 d G U P A -1 H71 H 0.447830 0.780999 0.345080 0.115 Uiso 0.5 1 calc R U P A -1 C56 C 0.4498(6) 0.8599(9) 0.3799(13) 0.104(6) Uani 0.5 1 d DG U P A -1 H56 H 0.480061 0.865989 0.401573 0.125 Uiso 0.5 1 calc R U P A -1 C53 C 0.1992(7) 0.5575(10) 0.0848(13) 0.0909(14) Uani 0.5 1 d D U P A -1 H53A H 0.169880 0.548754 0.041243 0.136 Uiso 0.5 1 calc R U P A -1 H53B H 0.196793 0.574390 0.122184 0.136 Uiso 0.5 1 calc R U P A -1 H53C H 0.216547 0.523261 0.104284 0.136 Uiso 0.5 1 calc R U P A -1 C58 C 0.4624(9) 0.9655(8) 0.690(2) 0.131(13) Uani 0.5 1 d D . P A -1 H58A H 0.473785 0.983652 0.736915 0.196 Uiso 0.5 1 calc R U P A -1 H58B H 0.430254 0.965254 0.660071 0.196 Uiso 0.5 1 calc R U P A -1 H58C H 0.472309 0.985753 0.663921 0.196 Uiso 0.5 1 calc R U P A -1 C70 C 0.2275(8) 0.6560(10) 0.3341(12) 0.111(6) Uani 0.5 1 d DG U P A -1 C72 C 0.1978(6) 0.6313(10) 0.3445(11) 0.110(6) Uani 0.5 1 d DG U P A -1 H72 H 0.167344 0.631403 0.305951 0.132 Uiso 0.5 1 calc R U P A -1 C88 C 0.2127(7) 0.6065(10) 0.4112(12) 0.107(6) Uani 0.5 1 d DG U P A -1 C85 C 0.2572(7) 0.6063(11) 0.4676(12) 0.100(6) Uani 0.5 1 d DG U P A -1 H85 H 0.267361 0.589316 0.513159 0.120 Uiso 0.5 1 calc R U P A -1 C82 C 0.2869(6) 0.6310(12) 0.4572(13) 0.100(6) Uani 0.5 1 d G U P A -1 H82 H 0.317329 0.630869 0.495708 0.120 Uiso 0.5 1 calc R U P A -1 C108 C 0.2720(7) 0.6558(10) 0.3905(15) 0.106(6) Uani 0.5 1 d DG U P A -1 C79 C 0.1819(10) 0.5807(15) 0.4233(18) 0.123(9) Uani 0.5 1 d D U P A -1 H79A H 0.188703 0.541141 0.433878 0.185 Uiso 0.5 1 calc R U P A -1 H79B H 0.151871 0.585087 0.379274 0.185 Uiso 0.5 1 calc R U P A -1 H79C H 0.184402 0.598740 0.464959 0.185 Uiso 0.5 1 calc R U P A -1 C81 C 0.5828(7) 0.8301(12) 0.8258(16) 0.124(13) Uani 0.5 1 d D . P A -1 H81A H 0.593937 0.854816 0.867963 0.186 Uiso 0.5 1 d R U P A -1 H81B H 0.599597 0.836056 0.805143 0.186 Uiso 0.5 1 d R U P A -1 H81C H 0.585977 0.791436 0.841713 0.186 Uiso 0.5 1 d R U P A -1 C86 C 0.2120(11) 0.6832(14) 0.2653(15) 0.110(8) Uani 0.5 1 d D U P A -1 H86A H 0.183053 0.668387 0.226941 0.165 Uiso 0.5 1 d R U P A -1 H86B H 0.232683 0.675507 0.252761 0.165 Uiso 0.5 1 d R U P A -1 H86C H 0.209873 0.723447 0.269361 0.165 Uiso 0.5 1 d R U P A -1 C95 C 0.3159(8) 0.8312(12) 0.290(2) 0.108(8) Uani 0.5 1 d D U P A -1 H95A H 0.303189 0.864698 0.295460 0.161 Uiso 0.5 1 calc R U P A -1 H95B H 0.315070 0.800859 0.318451 0.161 Uiso 0.5 1 calc R U P A -1 H95C H 0.299000 0.820594 0.238140 0.161 Uiso 0.5 1 calc R U P A -1 C104 C 0.5909(9) 0.5317(8) 0.9759(15) 0.121(7) Uani 0.5 1 d DG U P A -1 H104 H 0.606417 0.497496 0.990426 0.145 Uiso 0.5 1 calc R U P A -1 C43 C 0.6060(7) 0.5755(10) 1.0253(12) 0.132(7) Uani 0.5 1 d DG U P A -1 C50 C 0.5833(8) 0.6256(9) 1.0041(12) 0.131(8) Uani 0.5 1 d DG U P A -1 H50 H 0.593660 0.655571 1.037872 0.157 Uiso 0.5 1 calc R U P A -1 C66 C 0.5455(8) 0.6319(9) 0.9334(13) 0.126(7) Uani 0.5 1 d DG U P A -1 C87 C 0.5304(7) 0.5880(11) 0.8840(11) 0.118(7) Uani 0.5 1 d DG U P A -1 C106 C 0.5531(9) 0.5380(9) 0.9052(14) 0.112(7) Uani 0.5 1 d G U P A -1 H106 H 0.542798 0.507995 0.871450 0.135 Uiso 0.5 1 calc R U P A -1 C111 C 0.2027(8) 0.6558(12) -0.1053(10) 0.0911(14) Uani 0.5 1 d D U P A -1 H11A H 0.185822 0.623453 -0.135135 0.137 Uiso 0.5 1 d R U P A -1 H11B H 0.225792 0.664023 -0.112155 0.137 Uiso 0.5 1 d R U P A -1 H11C H 0.183132 0.687854 -0.120425 0.137 Uiso 0.5 1 d R U P A -1 C112 C 0.5212(12) 0.6838(12) 0.911(2) 0.145(11) Uani 0.5 1 d D U P A -1 H11D H 0.491620 0.677525 0.897860 0.218 Uiso 0.5 1 d R U P A -1 H11E H 0.519290 0.698765 0.868190 0.218 Uiso 0.5 1 d R U P A -1 H11F H 0.536630 0.710435 0.951380 0.218 Uiso 0.5 1 d R U P A -1 C113 C 0.6463(10) 0.5692(16) 1.0983(16) 0.173(13) Uani 0.5 1 d D U P A -1 H11G H 0.670208 0.558572 1.094375 0.259 Uiso 0.5 1 calc R U P A -1 H11H H 0.642320 0.540269 1.124841 0.259 Uiso 0.5 1 calc R U P A -1 H11I H 0.653548 0.604407 1.124904 0.259 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I2 0.0768(7) 0.0933(8) 0.0624(7) -0.0070(6) 0.0464(6) -0.0020(6) I3 0.0888(8) 0.0902(8) 0.0870(8) 0.0202(6) 0.0628(7) 0.0195(6) I4 0.0669(9) 0.1294(14) 0.0760(11) 0.000 0.0503(9) 0.000 I5 0.0779(9) 0.0780(9) 0.0730(10) 0.000 0.0583(8) 0.000 Ag1 0.0619(8) 0.0622(8) 0.0541(9) 0.000 0.0415(8) 0.000 Ag2 0.0967(9) 0.0986(9) 0.0926(10) 0.0243(7) 0.0706(8) 0.0238(7) Ag3 0.0745(7) 0.0855(8) 0.0693(8) 0.0149(6) 0.0502(7) 0.0159(6) Ag4 0.0584(11) 0.0708(13) 0.0526(12) 0.000 0.0397(10) 0.000 Ag5 0.0767(7) 0.0742(7) 0.0660(7) 0.0023(6) 0.0509(6) 0.0027(6) Ag6 0.0652(9) 0.0789(10) 0.0547(10) 0.000 0.0419(8) 0.000 Ag7 0.0803(8) 0.0854(8) 0.0771(9) -0.0067(7) 0.0547(7) 0.0005(7) Ag8 0.0616(9) 0.0786(10) 0.0569(9) 0.000 0.0426(8) 0.000 Ag9 0.0630(7) 0.0717(7) 0.0582(7) 0.0055(5) 0.0442(6) 0.0044(5) Ag10 0.0669(9) 0.0778(10) 0.0608(10) 0.000 0.0457(8) 0.000 Ag11 0.0851(11) 0.0690(10) 0.0700(11) 0.000 0.0558(10) 0.000 Ag12 0.0731(7) 0.0647(6) 0.0675(7) 0.0020(5) 0.0529(6) 0.0042(5) Ag13 0.0661(7) 0.1193(10) 0.0610(8) 0.0090(7) 0.0432(7) 0.0102(7) Ag14 0.0621(7) 0.0737(7) 0.0547(7) -0.0017(5) 0.0415(6) -0.0026(5) Ag15 0.0678(7) 0.1082(9) 0.0728(8) 0.0185(7) 0.0502(7) 0.0145(6) Ag16 0.0605(9) 0.0914(11) 0.0546(9) 0.000 0.0410(8) 0.000 Ag17 0.0782(12) 0.1604(18) 0.0760(13) 0.000 0.0515(11) 0.000 Ag18 0.0715(7) 0.0683(7) 0.0622(7) -0.0025(5) 0.0487(6) 0.0014(5) Cu3 0.070(2) 0.082(2) 0.066(2) 0.0067(16) 0.0430(18) 0.0058(16) Cu4 0.0827(12) 0.0651(10) 0.0853(14) -0.0035(10) 0.0585(11) 0.0030(9) S00Q 0.093(3) 0.070(2) 0.086(2) -0.0072(18) 0.068(2) -0.0017(17) S00R 0.092(2) 0.071(2) 0.092(3) 0.0018(16) 0.064(2) 0.0073(17) C31 0.138(8) 0.193(13) 0.182(13) 0.016(11) 0.119(9) 0.025(8) C80 0.105(6) 0.109(7) 0.111(7) -0.009(5) 0.080(5) 0.004(5) C96 0.103(5) 0.108(6) 0.108(6) -0.011(5) 0.075(5) 0.000(4) C51 0.113(5) 0.122(7) 0.121(7) -0.007(5) 0.079(5) 0.013(5) C99 0.116(6) 0.135(7) 0.130(8) -0.007(6) 0.084(6) 0.012(5) C89 0.115(6) 0.139(8) 0.133(8) -0.005(6) 0.087(6) 0.013(5) C69 0.109(6) 0.129(7) 0.119(7) -0.007(6) 0.085(6) 0.005(5) C84 0.143(11) 0.136(9) 0.143(11) 0.007(8) 0.097(9) 0.017(8) Cu2 0.070(2) 0.082(2) 0.068(2) 0.0073(16) 0.0429(18) 0.0041(17) S1 0.070(4) 0.115(4) 0.080(3) 0.014(3) 0.045(3) 0.008(3) S2 0.084(4) 0.111(5) 0.079(4) 0.020(2) 0.055(3) 0.023(3) S6 0.086(7) 0.082(7) 0.080(7) -0.003(3) 0.056(4) 0.002(3) S20 0.067(4) 0.076(4) 0.066(4) 0.011(2) 0.044(3) 0.012(2) P 0.102(6) 0.074(6) 0.060(5) 0.001(4) 0.060(4) -0.007(5) C1 0.105(8) 0.080(8) 0.066(6) 0.001(5) 0.062(5) -0.004(7) C2 0.107(11) 0.083(10) 0.065(7) 0.002(6) 0.062(6) 0.000(9) C3 0.108(10) 0.085(11) 0.067(8) -0.003(7) 0.066(7) -0.010(8) C9 0.102(6) 0.074(6) 0.060(5) 0.002(4) 0.060(4) -0.008(5) C91 0.102(6) 0.074(6) 0.060(5) 0.002(4) 0.060(4) -0.008(5) C10 0.102(6) 0.074(6) 0.060(5) 0.002(5) 0.060(4) -0.008(5) C12 0.102(6) 0.074(6) 0.060(5) 0.002(5) 0.060(4) -0.008(5) C8 0.102(6) 0.074(6) 0.060(5) 0.002(5) 0.060(4) -0.008(5) C30 0.102(6) 0.074(6) 0.060(5) 0.002(4) 0.060(4) -0.008(5) C11 0.105(9) 0.083(8) 0.082(11) 0.004(7) 0.057(8) -0.008(6) C5 0.105(8) 0.082(8) 0.076(10) 0.002(7) 0.058(7) -0.008(6) C47 0.104(8) 0.080(7) 0.068(8) 0.003(5) 0.055(6) -0.009(5) C101 0.104(8) 0.084(8) 0.071(10) 0.007(7) 0.056(7) -0.008(6) C13 0.104(10) 0.084(9) 0.075(11) 0.008(7) 0.055(8) -0.008(7) C7 0.105(10) 0.085(9) 0.081(11) 0.006(8) 0.056(8) -0.008(7) C14 0.110(9) 0.18(2) 0.120(12) 0.023(14) 0.071(8) 0.011(10) C16 0.124(9) 0.110(8) 0.100(8) -0.011(6) 0.069(6) -0.002(5) C97 0.125(9) 0.109(9) 0.102(8) -0.011(7) 0.070(7) -0.002(6) C6 0.129(10) 0.109(9) 0.102(9) -0.011(7) 0.068(7) -0.005(6) C37 0.131(10) 0.111(9) 0.107(9) -0.011(7) 0.070(7) -0.003(7) C4 0.129(10) 0.109(8) 0.104(9) -0.012(7) 0.067(7) -0.004(6) C54 0.122(9) 0.108(8) 0.101(9) -0.015(6) 0.067(7) -0.004(6) C19 0.107(8) 0.085(10) 0.066(7) -0.001(6) 0.063(6) -0.010(7) C20 0.103(9) 0.085(12) 0.066(8) -0.002(7) 0.065(7) -0.007(8) C21 0.110(9) 0.086(10) 0.068(8) -0.001(7) 0.064(7) -0.011(8) C23 0.113(9) 0.071(16) 0.086(7) -0.010(5) 0.071(6) -0.007(9) C32 0.104(8) 0.049(12) 0.087(7) -0.008(5) 0.070(5) 0.002(7) C107 0.099(6) 0.055(10) 0.083(7) -0.006(3) 0.066(5) 0.002(6) C34 0.103(7) 0.072(16) 0.085(7) -0.007(6) 0.067(5) -0.006(8) C22 0.116(9) 0.11(2) 0.085(7) -0.010(6) 0.068(5) -0.023(12) C44 0.113(9) 0.068(16) 0.088(7) -0.009(6) 0.071(6) -0.006(9) C24 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) C26 0.103(9) 0.084(11) 0.066(7) -0.001(7) 0.064(6) -0.008(8) C28 0.152(15) 0.123(10) 0.129(13) 0.006(10) 0.082(12) 0.004(9) C35 0.123(12) 0.107(13) 0.103(12) -0.014(11) 0.068(11) -0.003(10) C36 0.110(12) 0.087(11) 0.066(7) 0.001(7) 0.063(7) 0.003(9) C40 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(3) 0.009(2) C57 0.112(8) 0.09(2) 0.089(10) -0.014(10) 0.073(7) -0.016(11) C59 0.132(14) 0.14(3) 0.088(7) -0.013(6) 0.073(6) -0.029(17) C60 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0509(16) 0.0105(18) C67 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C62 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C73 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C78 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0509(16) 0.0105(18) C74 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0509(16) 0.0105(18) C64 0.080(2) 0.114(2) 0.084(2) 0.0133(19) 0.0508(16) 0.0105(19) C75 0.109(11) 0.19(2) 0.105(7) 0.025(9) 0.062(7) 0.007(12) C76 0.105(7) 0.145(12) 0.109(8) 0.017(9) 0.066(6) 0.019(7) C100 0.103(7) 0.131(12) 0.105(8) 0.016(8) 0.070(6) 0.021(7) C42 0.101(7) 0.123(11) 0.099(7) 0.016(6) 0.067(5) 0.023(7) C61 0.100(6) 0.129(9) 0.099(6) 0.017(6) 0.066(5) 0.020(5) C63 0.103(6) 0.148(11) 0.103(7) 0.018(7) 0.063(5) 0.018(6) C105 0.104(7) 0.149(12) 0.109(8) 0.018(8) 0.066(5) 0.018(6) C77 0.080(2) 0.114(3) 0.085(2) 0.0133(19) 0.0508(17) 0.0104(19) C83 0.107(10) 0.080(9) 0.065(7) 0.001(6) 0.062(6) -0.003(8) C90 0.105(10) 0.084(12) 0.067(8) -0.004(7) 0.067(7) -0.008(9) C93 0.109(10) 0.085(10) 0.067(7) 0.001(6) 0.062(6) 0.000(8) C98 0.110(11) 0.088(11) 0.068(7) 0.002(6) 0.063(7) 0.003(9) C114 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) C103 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) C18 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) C55 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) C41 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) C102 0.085(3) 0.078(3) 0.081(3) 0.007(2) 0.055(2) 0.009(2) S00P 0.079(6) 0.068(6) 0.069(6) -0.001(3) 0.052(4) 0.002(3) S00S 0.085(3) 0.078(3) 0.080(3) 0.007(2) 0.055(2) 0.009(2) S00T 0.079(5) 0.111(6) 0.075(4) 0.016(2) 0.048(4) 0.025(3) S00U 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0515(16) 0.0106(18) C25 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0509(16) 0.0105(18) C33 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0509(16) 0.0105(18) C92 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C65 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C109 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C110 0.080(2) 0.114(2) 0.084(2) 0.0133(18) 0.0510(16) 0.0105(18) C27 0.118(12) 0.101(9) 0.167(18) -0.022(10) 0.062(11) 0.006(8) C39 0.106(8) 0.092(8) 0.103(12) -0.003(5) 0.082(8) 0.000(5) C15 0.110(9) 0.092(8) 0.136(16) -0.001(5) 0.087(10) 0.001(5) C17 0.108(9) 0.088(8) 0.136(16) 0.006(6) 0.089(10) -0.002(5) C46 0.107(9) 0.086(8) 0.123(14) 0.012(6) 0.087(9) -0.001(5) C48 0.104(8) 0.086(8) 0.102(11) 0.009(6) 0.078(8) -0.002(5) C52 0.106(8) 0.090(8) 0.101(10) 0.001(4) 0.077(7) 0.002(4) C45 0.111(8) 0.095(8) 0.125(11) -0.006(7) 0.063(8) 0.008(6) C94 0.111(8) 0.096(7) 0.113(10) -0.005(7) 0.061(8) 0.008(6) C68 0.109(7) 0.095(7) 0.102(10) -0.002(6) 0.064(7) 0.008(5) C38 0.106(7) 0.088(7) 0.092(8) 0.005(6) 0.063(6) 0.005(5) C71 0.106(7) 0.086(8) 0.103(10) 0.005(7) 0.065(6) 0.005(5) C56 0.109(8) 0.087(8) 0.115(10) 0.001(7) 0.063(7) 0.005(6) C53 0.080(2) 0.114(2) 0.084(2) 0.0133(19) 0.0509(16) 0.0105(19) C58 0.115(14) 0.089(8) 0.18(3) 0.001(8) 0.083(15) 0.000(7) C70 0.110(7) 0.121(10) 0.112(9) -0.008(7) 0.071(6) 0.021(6) C72 0.110(8) 0.120(11) 0.112(9) -0.009(8) 0.071(6) 0.020(7) C88 0.108(8) 0.115(11) 0.112(9) -0.011(8) 0.070(7) 0.020(7) C85 0.107(8) 0.104(10) 0.106(9) -0.011(8) 0.072(7) 0.020(8) C82 0.108(8) 0.104(10) 0.106(8) -0.009(7) 0.072(6) 0.022(7) C108 0.109(7) 0.118(10) 0.108(8) -0.004(6) 0.073(6) 0.020(6) C79 0.111(10) 0.149(18) 0.117(13) -0.003(13) 0.071(9) 0.012(10) C81 0.113(8) 0.098(13) 0.145(19) -0.020(10) 0.066(10) 0.006(6) C86 0.109(11) 0.121(16) 0.113(9) -0.007(9) 0.072(8) 0.025(10) C95 0.111(8) 0.105(12) 0.113(17) -0.015(12) 0.069(8) 0.003(6) C104 0.134(9) 0.133(11) 0.131(9) 0.007(5) 0.097(8) -0.017(7) C43 0.147(10) 0.137(11) 0.133(9) 0.004(6) 0.092(8) -0.013(7) C50 0.148(10) 0.136(11) 0.128(9) 0.003(5) 0.092(8) -0.013(7) C66 0.146(10) 0.132(10) 0.127(9) -0.001(5) 0.094(8) -0.009(6) C87 0.134(9) 0.130(10) 0.126(8) 0.000(4) 0.095(7) -0.010(5) C106 0.128(9) 0.129(10) 0.128(9) 0.004(5) 0.101(8) -0.014(6) C111 0.080(2) 0.114(2) 0.085(2) 0.0134(19) 0.0508(17) 0.0104(19) C112 0.167(15) 0.139(11) 0.128(13) -0.007(7) 0.084(12) 0.003(9) C113 0.179(14) 0.156(16) 0.146(10) 0.001(8) 0.072(11) -0.004(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Ag7 I2 Ag6 96.92(5) . . ? Ag7 I2 Ag13 66.51(4) . 2_656 ? Ag7 I2 Ag18 68.60(4) . . ? Ag13 I2 Ag6 58.67(4) 2_656 . ? Ag18 I2 Ag6 58.99(4) . . ? Ag18 I2 Ag13 93.64(4) . 2_656 ? Ag2 I3 Ag3 66.31(4) . . ? Ag2 I3 Ag5 68.92(5) . . ? Ag2 I3 Ag10 97.04(5) . . ? Ag3 I3 Ag10 58.85(3) . . ? Ag5 I3 Ag3 93.91(5) . . ? Ag5 I3 Ag10 59.09(3) . . ? Ag15 I4 Ag8 58.08(4) . . ? Ag15 I4 Ag8 58.08(4) 6_565 . ? Ag15 I4 Ag15 92.45(6) 6_565 . ? Ag17 I4 Ag8 96.64(6) . . ? Ag17 I4 Ag15 67.54(5) . . ? Ag17 I4 Ag15 67.54(5) . 6_565 ? Ag8 I5 Ag12 58.94(3) . 6_565 ? Ag8 I5 Ag12 58.94(3) . . ? Ag11 I5 Ag8 94.54(6) . . ? Ag11 I5 Ag12 64.96(4) . 6_565 ? Ag11 I5 Ag12 64.96(4) . . ? Ag12 I5 Ag12 91.96(5) . 6_565 ? Ag4 Ag1 Ag6 88.57(5) . . ? Ag4 Ag1 Ag11 178.24(7) . . ? Ag4 Ag1 Ag12 118.62(4) . 6_565 ? Ag4 Ag1 Ag12 118.62(4) . . ? Ag6 Ag1 Ag11 89.67(6) . . ? Ag8 Ag1 Ag4 90.53(5) . . ? Ag8 Ag1 Ag6 179.10(6) . . ? Ag8 Ag1 Ag9 61.52(4) . 6_565 ? Ag8 Ag1 Ag9 61.52(4) . . ? Ag8 Ag1 Ag11 91.22(6) . . ? Ag8 Ag1 Ag12 59.96(4) . . ? Ag8 Ag1 Ag12 59.96(4) . 6_565 ? Ag8 Ag1 Ag14 121.70(5) . 6_565 ? Ag8 Ag1 Ag14 121.70(5) . . ? Ag8 Ag1 Ag18 120.97(4) . . ? Ag8 Ag1 Ag18 120.97(4) . 6_565 ? Ag9 Ag1 Ag4 59.92(3) . . ? Ag9 Ag1 Ag4 59.92(3) 6_565 . ? Ag9 Ag1 Ag6 117.96(4) . . ? Ag9 Ag1 Ag6 117.96(4) 6_565 . ? Ag9 Ag1 Ag9 91.95(6) 6_565 . ? Ag9 Ag1 Ag11 121.05(4) . . ? Ag9 Ag1 Ag11 121.04(4) 6_565 . ? Ag9 Ag1 Ag12 121.45(6) 6_565 . ? Ag9 Ag1 Ag12 58.70(3) 6_565 6_565 ? Ag9 Ag1 Ag12 121.46(6) . 6_565 ? Ag9 Ag1 Ag12 58.70(3) . . ? Ag9 Ag1 Ag14 60.18(3) 6_565 6_565 ? Ag9 Ag1 Ag14 119.79(5) 6_565 . ? Ag9 Ag1 Ag14 119.79(5) . 6_565 ? Ag9 Ag1 Ag14 60.18(3) . . ? Ag12 Ag1 Ag6 120.53(5) 6_565 . ? Ag12 Ag1 Ag6 120.53(5) . . ? Ag12 Ag1 Ag11 62.38(4) . . ? Ag12 Ag1 Ag11 62.38(4) 6_565 . ? Ag12 Ag1 Ag12 92.80(6) 6_565 . ? Ag14 Ag1 Ag4 59.94(3) . . ? Ag14 Ag1 Ag4 59.94(3) 6_565 . ? Ag14 Ag1 Ag6 57.78(4) . . ? Ag14 Ag1 Ag6 57.78(4) 6_565 . ? Ag14 Ag1 Ag11 118.99(5) 6_565 . ? Ag14 Ag1 Ag11 119.00(5) . . ? Ag14 Ag1 Ag12 177.33(5) 6_565 . ? Ag14 Ag1 Ag12 89.87(3) . . ? Ag14 Ag1 Ag12 89.87(3) 6_565 6_565 ? Ag14 Ag1 Ag12 177.33(5) . 6_565 ? Ag14 Ag1 Ag14 87.46(6) 6_565 . ? Ag18 Ag1 Ag4 121.30(4) . . ? Ag18 Ag1 Ag4 121.30(4) 6_565 . ? Ag18 Ag1 Ag6 59.58(4) 6_565 . ? Ag18 Ag1 Ag6 59.58(4) . . ? Ag18 Ag1 Ag9 176.64(6) 6_565 . ? Ag18 Ag1 Ag9 91.30(3) . . ? Ag18 Ag1 Ag9 176.64(6) . 6_565 ? Ag18 Ag1 Ag9 91.30(3) 6_565 6_565 ? Ag18 Ag1 Ag11 57.64(4) 6_565 . ? Ag18 Ag1 Ag11 57.64(4) . . ? Ag18 Ag1 Ag12 120.01(5) . 6_565 ? Ag18 Ag1 Ag12 61.16(4) 6_565 6_565 ? Ag18 Ag1 Ag12 61.16(4) . . ? Ag18 Ag1 Ag12 120.01(5) 6_565 . ? Ag18 Ag1 Ag14 117.30(6) . 6_565 ? Ag18 Ag1 Ag14 61.37(3) . . ? Ag18 Ag1 Ag14 117.30(6) 6_565 . ? Ag18 Ag1 Ag14 61.36(3) 6_565 6_565 ? Ag18 Ag1 Ag18 85.44(6) 6_565 . ? I3 Ag2 Ag3 57.69(4) . . ? I3 Ag2 Ag5 56.17(4) . . ? I3 Ag2 Ag9 82.64(4) . . ? I3 Ag2 Ag12 113.11(6) . . ? I3 Ag2 Ag15 115.03(5) . . ? Ag3 Ag2 Ag5 82.95(4) . . ? Ag9 Ag2 Ag3 54.71(3) . . ? Ag9 Ag2 Ag5 54.50(4) . . ? Ag12 Ag2 Ag3 110.89(5) . . ? Ag12 Ag2 Ag5 57.04(4) . . ? Ag12 Ag2 Ag9 56.18(3) . . ? Ag15 Ag2 Ag3 57.54(4) . . ? Ag15 Ag2 Ag5 110.95(5) . . ? Ag15 Ag2 Ag9 56.44(4) . . ? Ag15 Ag2 Ag12 85.30(5) . . ? S00R Ag2 I3 102.15(12) . . ? S00R Ag2 Ag3 153.07(12) . . ? S00R Ag2 Ag5 70.40(11) . . ? S00R Ag2 Ag9 109.01(11) . . ? S00R Ag2 Ag12 57.54(10) . . ? S00R Ag2 Ag15 135.79(11) . . ? S00R Ag2 S2 131.2(3) . . ? S2 Ag2 I3 112.3(3) . . ? S2 Ag2 Ag3 75.6(2) . . ? S2 Ag2 Ag5 158.4(2) . . ? S2 Ag2 Ag9 108.8(3) . . ? S2 Ag2 Ag12 128.7(3) . . ? S2 Ag2 Ag15 54.4(3) . . ? S00T Ag2 I3 107.9(3) . . ? S00T Ag2 Ag3 80.9(3) . . ? S00T Ag2 Ag5 162.1(3) . . ? S00T Ag2 Ag9 119.7(3) . . ? S00T Ag2 Ag12 137.1(3) . . ? S00T Ag2 Ag15 66.1(3) . . ? S00T Ag2 S00R 124.9(3) . . ? I3 Ag3 Ag2 55.99(4) . . ? I3 Ag3 Ag13 171.95(5) . . ? I3 Ag3 Cu2 122.46(10) . . ? Ag7 Ag3 I3 121.35(5) 2_656 . ? Ag7 Ag3 Ag2 169.65(6) 2_656 . ? Ag7 Ag3 Ag9 127.86(5) 2_656 . ? Ag7 Ag3 Ag13 66.51(4) 2_656 . ? Ag7 Ag3 Ag15 126.25(6) 2_656 . ? Ag7 Ag3 Cu2 89.06(9) 2_656 . ? Ag9 Ag3 I3 86.21(5) . . ? Ag9 Ag3 Ag2 62.47(4) . . ? Ag9 Ag3 Ag13 89.74(5) . . ? Ag9 Ag3 Ag15 58.87(4) . . ? Ag9 Ag3 Cu2 113.66(9) . . ? Ag10 Ag3 I3 60.94(4) . . ? Ag10 Ag3 Ag2 91.93(5) . . ? Ag10 Ag3 Ag7 94.84(4) . 2_656 ? Ag10 Ag3 Ag9 58.57(4) . . ? Ag10 Ag3 Ag13 122.30(5) . . ? Ag10 Ag3 Ag15 117.36(5) . . ? Ag10 Ag3 Cu2 172.05(10) . . ? Ag13 Ag3 Ag2 115.96(5) . . ? Ag13 Ag3 Cu2 53.28(9) . . ? Ag14 Ag3 I3 122.51(6) 2_656 . ? Ag14 Ag3 Ag2 123.10(5) 2_656 . ? Ag14 Ag3 Ag7 67.16(4) 2_656 2_656 ? Ag14 Ag3 Ag9 60.77(4) 2_656 . ? Ag14 Ag3 Ag10 61.71(4) 2_656 . ? Ag14 Ag3 Ag13 60.73(4) 2_656 . ? Ag14 Ag3 Ag15 90.58(5) 2_656 . ? Ag14 Ag3 Cu2 113.93(10) 2_656 . ? Ag15 Ag3 I3 111.98(5) . . ? Ag15 Ag3 Ag2 56.18(4) . . ? Ag15 Ag3 Ag13 60.02(4) . . ? Ag15 Ag3 Cu2 55.03(9) . . ? Cu3 Ag3 I3 107.93(11) . . ? Cu3 Ag3 Ag2 79.73(9) . . ? Cu3 Ag3 Ag7 92.47(10) . 2_656 ? Cu3 Ag3 Ag9 122.19(10) . . ? Cu3 Ag3 Ag10 168.79(11) . . ? Cu3 Ag3 Ag13 68.53(11) . . ? Cu3 Ag3 Ag14 129.25(12) . 2_656 ? Cu3 Ag3 Ag15 63.99(10) . . ? Cu3 Ag3 Cu2 15.81(10) . . ? Cu2 Ag3 Ag2 85.19(9) . . ? S20 Ag3 I3 111.6(2) . . ? S20 Ag3 Ag2 116.50(18) . . ? S20 Ag3 Ag9 158.3(2) . . ? S20 Ag3 Ag10 140.6(2) . . ? S20 Ag3 Ag13 71.0(2) . . ? S20 Ag3 Ag15 101.5(2) . . ? S20 Ag3 Cu3 41.9(2) . . ? S20 Ag3 Cu2 46.7(2) . . ? S00S Ag3 I3 96.9(2) . . ? S00S Ag3 Ag2 113.7(2) . . ? S00S Ag3 Ag7 56.0(2) . 2_656 ? S00S Ag3 Ag9 172.4(2) . . ? S00S Ag3 Ag10 129.0(2) . . ? S00S Ag3 Ag13 86.3(2) . . ? S00S Ag3 Ag14 122.1(2) . 2_656 ? S00S Ag3 Ag15 113.5(2) . . ? S00S Ag3 Cu3 50.3(2) . . ? Ag1 Ag4 Ag1 180.00(6) 5_666 . ? Ag9 Ag4 Ag1 120.13(3) 6_565 5_666 ? Ag9 Ag4 Ag1 59.87(3) . . ? Ag9 Ag4 Ag1 59.87(3) 5_666 5_666 ? Ag9 Ag4 Ag1 59.87(3) 2_656 5_666 ? Ag9 Ag4 Ag1 120.13(3) 5_666 . ? Ag9 Ag4 Ag1 120.13(3) . 5_666 ? Ag9 Ag4 Ag1 59.87(3) 6_565 . ? Ag9 Ag4 Ag1 120.13(3) 2_656 . ? Ag9 Ag4 Ag9 180.00(5) 6_565 2_656 ? Ag9 Ag4 Ag9 91.88(4) 2_656 5_666 ? Ag9 Ag4 Ag9 88.12(4) 6_565 5_666 ? Ag9 Ag4 Ag9 91.88(4) . 6_565 ? Ag9 Ag4 Ag9 180.0 . 5_666 ? Ag9 Ag4 Ag9 88.12(4) . 2_656 ? Ag9 Ag4 Ag14 119.85(3) . 5_666 ? Ag9 Ag4 Ag14 119.71(3) . 6_565 ? Ag9 Ag4 Ag14 119.71(3) 2_656 5_666 ? Ag9 Ag4 Ag14 60.29(3) 5_666 6_565 ? Ag9 Ag4 Ag14 60.15(3) 6_565 6_565 ? Ag9 Ag4 Ag14 60.29(3) 6_565 5_666 ? Ag9 Ag4 Ag14 60.15(3) 5_666 5_666 ? Ag9 Ag4 Ag14 119.85(3) 5_666 . ? Ag9 Ag4 Ag14 60.15(3) . . ? Ag9 Ag4 Ag14 60.15(3) 2_656 2_656 ? Ag9 Ag4 Ag14 119.71(3) 5_666 2_656 ? Ag9 Ag4 Ag14 60.29(3) . 2_656 ? Ag9 Ag4 Ag14 119.85(3) 6_565 2_656 ? Ag9 Ag4 Ag14 119.71(3) 6_565 . ? Ag9 Ag4 Ag14 60.29(3) 2_656 . ? Ag9 Ag4 Ag14 119.85(3) 2_656 6_565 ? Ag9 Ag4 Ag16 60.10(3) 5_666 5_666 ? Ag9 Ag4 Ag16 119.90(3) 5_666 . ? Ag9 Ag4 Ag16 60.10(3) 2_656 5_666 ? Ag9 Ag4 Ag16 60.10(3) . . ? Ag9 Ag4 Ag16 119.90(3) 6_565 5_666 ? Ag9 Ag4 Ag16 60.10(3) 6_565 . ? Ag9 Ag4 Ag16 119.90(3) 2_656 . ? Ag9 Ag4 Ag16 119.90(3) . 5_666 ? Ag14 Ag4 Ag1 120.09(3) 6_565 5_666 ? Ag14 Ag4 Ag1 59.91(3) 6_565 . ? Ag14 Ag4 Ag1 59.91(3) 5_666 5_666 ? Ag14 Ag4 Ag1 59.91(3) 2_656 5_666 ? Ag14 Ag4 Ag1 120.09(3) 2_656 . ? Ag14 Ag4 Ag1 120.08(3) . 5_666 ? Ag14 Ag4 Ag1 120.09(3) 5_666 . ? Ag14 Ag4 Ag1 59.92(3) . . ? Ag14 Ag4 Ag14 92.57(5) 5_666 6_565 ? Ag14 Ag4 Ag14 180.0 . 5_666 ? Ag14 Ag4 Ag14 180.0 6_565 2_656 ? Ag14 Ag4 Ag14 92.57(5) . 2_656 ? Ag14 Ag4 Ag14 87.43(5) . 6_565 ? Ag14 Ag4 Ag14 87.43(5) 5_666 2_656 ? Ag14 Ag4 Ag16 120.19(3) 5_666 5_666 ? Ag14 Ag4 Ag16 120.19(3) 6_565 . ? Ag14 Ag4 Ag16 120.19(3) 2_656 5_666 ? Ag14 Ag4 Ag16 59.81(3) 6_565 5_666 ? Ag14 Ag4 Ag16 59.81(3) 2_656 . ? Ag14 Ag4 Ag16 120.19(3) . . ? Ag14 Ag4 Ag16 59.81(3) . 5_666 ? Ag14 Ag4 Ag16 59.81(3) 5_666 . ? Ag16 Ag4 Ag1 88.00(4) . . ? Ag16 Ag4 Ag1 92.00(4) . 5_666 ? Ag16 Ag4 Ag1 88.01(4) 5_666 5_666 ? Ag16 Ag4 Ag1 92.00(4) 5_666 . ? Ag16 Ag4 Ag16 180.0 5_666 . ? I3 Ag5 Ag2 54.90(4) . . ? I3 Ag5 Ag9 85.73(5) . . ? I3 Ag5 Ag12 109.76(5) . . ? I3 Ag5 Ag18 169.67(6) . . ? Ag7 Ag5 I3 121.61(5) . . ? Ag7 Ag5 Ag2 171.24(5) . . ? Ag7 Ag5 Ag9 127.94(5) . . ? Ag7 Ag5 Ag10 94.99(4) . . ? Ag7 Ag5 Ag12 128.28(5) . . ? Ag7 Ag5 Ag18 68.50(4) . . ? Ag7 Ag5 Cu4 88.75(6) . . ? Ag9 Ag5 Ag2 60.80(4) . . ? Ag9 Ag5 Ag12 57.86(4) . . ? Ag10 Ag5 I3 61.02(4) . . ? Ag10 Ag5 Ag2 89.78(4) . . ? Ag10 Ag5 Ag9 58.09(4) . . ? Ag10 Ag5 Ag12 115.76(5) . . ? Ag10 Ag5 Ag18 122.96(5) . . ? Ag10 Ag5 Cu4 176.16(7) . . ? Ag12 Ag5 Ag2 54.95(4) . . ? Ag14 Ag5 I3 122.75(5) . . ? Ag14 Ag5 Ag2 121.13(5) . . ? Ag14 Ag5 Ag7 67.63(4) . . ? Ag14 Ag5 Ag9 60.43(4) . . ? Ag14 Ag5 Ag10 61.92(4) . . ? Ag14 Ag5 Ag12 90.53(4) . . ? Ag14 Ag5 Ag18 61.33(4) . . ? Ag14 Ag5 Cu4 120.59(6) . . ? Ag18 Ag5 Ag2 114.78(5) . . ? Ag18 Ag5 Ag9 89.05(5) . . ? Ag18 Ag5 Ag12 59.97(4) . . ? Cu4 Ag5 I3 116.16(6) . . ? Cu4 Ag5 Ag2 86.40(6) . . ? Cu4 Ag5 Ag9 119.97(6) . . ? Cu4 Ag5 Ag12 62.12(5) . . ? Cu4 Ag5 Ag18 59.31(5) . . ? S6 Ag5 I3 104.6(4) . . ? S6 Ag5 Ag2 118.7(7) . . ? S6 Ag5 Ag7 53.0(7) . . ? S6 Ag5 Ag9 167.0(5) . . ? S6 Ag5 Ag10 133.8(6) . . ? S6 Ag5 Ag12 110.4(6) . . ? S6 Ag5 Ag14 117.6(6) . . ? S6 Ag5 Ag18 79.5(4) . . ? S6 Ag5 Cu4 48.5(6) . . ? S00P Ag5 I3 105.6(4) . . ? S00P Ag5 Ag2 117.6(6) . . ? S00P Ag5 Ag7 54.3(6) . . ? S00P Ag5 Ag9 165.0(5) . . ? S00P Ag5 Ag10 136.0(6) . . ? S00P Ag5 Ag12 108.2(6) . . ? S00P Ag5 Ag14 118.1(6) . . ? S00P Ag5 Ag18 78.2(4) . . ? S00P Ag5 Cu4 46.3(6) . . ? I2 Ag6 I2 94.67(6) 6_565 . ? I2 Ag6 Ag1 118.08(4) 6_565 . ? I2 Ag6 Ag1 118.08(4) . . ? Ag13 Ag6 I2 60.36(4) 2_656 . ? Ag13 Ag6 I2 120.14(7) 5_666 . ? Ag13 Ag6 I2 120.14(7) 2_656 6_565 ? Ag13 Ag6 I2 60.36(4) 5_666 6_565 ? Ag13 Ag6 Ag1 121.68(5) 2_656 . ? Ag13 Ag6 Ag1 121.68(5) 5_666 . ? Ag13 Ag6 Ag13 85.32(6) 2_656 5_666 ? Ag13 Ag6 Ag16 58.77(4) 2_656 5_666 ? Ag13 Ag6 Ag16 58.77(4) 5_666 5_666 ? Ag13 Ag6 Ag18 95.27(4) 5_666 6_565 ? Ag13 Ag6 Ag18 179.23(5) 5_666 . ? Ag13 Ag6 Ag18 179.23(5) 2_656 6_565 ? Ag13 Ag6 Ag18 95.27(4) 2_656 . ? Ag14 Ag6 I2 177.73(6) 6_565 . ? Ag14 Ag6 I2 177.73(6) . 6_565 ? Ag14 Ag6 I2 87.52(3) 6_565 6_565 ? Ag14 Ag6 I2 87.52(3) . . ? Ag14 Ag6 Ag1 60.17(4) 6_565 . ? Ag14 Ag6 Ag1 60.17(4) . . ? Ag14 Ag6 Ag13 61.54(4) 6_565 5_666 ? Ag14 Ag6 Ag13 61.53(4) . 2_656 ? Ag14 Ag6 Ag13 118.95(5) . 5_666 ? Ag14 Ag6 Ag13 118.95(5) 6_565 2_656 ? Ag14 Ag6 Ag14 90.28(6) . 6_565 ? Ag14 Ag6 Ag16 60.22(4) . 5_666 ? Ag14 Ag6 Ag16 60.23(4) 6_565 5_666 ? Ag14 Ag6 Ag18 61.80(3) . . ? Ag14 Ag6 Ag18 61.79(3) 6_565 6_565 ? Ag14 Ag6 Ag18 118.51(6) . 6_565 ? Ag14 Ag6 Ag18 118.51(6) 6_565 . ? Ag16 Ag6 I2 118.96(4) 5_666 6_565 ? Ag16 Ag6 I2 118.96(4) 5_666 . ? Ag16 Ag6 Ag1 90.41(6) 5_666 . ? Ag18 Ag6 I2 59.84(4) 6_565 6_565 ? Ag18 Ag6 I2 118.88(5) . 6_565 ? Ag18 Ag6 I2 118.88(5) 6_565 . ? Ag18 Ag6 I2 59.84(4) . . ? Ag18 Ag6 Ag1 58.40(4) 6_565 . ? Ag18 Ag6 Ag1 58.40(4) . . ? Ag18 Ag6 Ag16 121.97(5) 6_565 5_666 ? Ag18 Ag6 Ag16 121.97(5) . 5_666 ? Ag18 Ag6 Ag18 84.14(6) 6_565 . ? I2 Ag7 Ag3 114.79(5) . 2_656 ? I2 Ag7 Ag13 57.65(4) . 2_656 ? I2 Ag7 Ag14 82.66(4) . . ? I2 Ag7 Ag18 56.28(4) . . ? Ag3 Ag7 Ag13 57.37(4) 2_656 2_656 ? Ag3 Ag7 Ag14 56.06(4) 2_656 . ? Ag3 Ag7 Ag18 110.35(5) 2_656 . ? Ag5 Ag7 I2 112.67(5) . . ? Ag5 Ag7 Ag3 85.01(5) . 2_656 ? Ag5 Ag7 Ag13 110.39(5) . 2_656 ? Ag5 Ag7 Ag14 55.66(4) . . ? Ag5 Ag7 Ag18 56.50(4) . . ? Ag13 Ag7 Ag18 82.81(4) 2_656 . ? Ag14 Ag7 Ag13 54.74(4) . 2_656 ? Ag14 Ag7 Ag18 54.29(3) . . ? S6 Ag7 I2 106.2(5) . . ? S6 Ag7 Ag5 61.0(11) . . ? S6 Ag7 Ag14 113.8(11) . . ? S6 Ag7 Ag18 76.7(8) . . ? S00P Ag7 I2 104.3(4) . . ? S00P Ag7 Ag3 136.0(7) . 2_656 ? S00P Ag7 Ag5 61.0(10) . . ? S00P Ag7 Ag13 157.2(6) . 2_656 ? S00P Ag7 Ag14 113.1(10) . . ? S00P Ag7 Ag18 75.0(7) . . ? I5 Ag8 I4 92.54(6) . . ? I5 Ag8 Ag9 119.78(5) . 6_565 ? I5 Ag8 Ag9 119.79(5) . . ? Ag1 Ag8 I4 177.75(6) . . ? Ag1 Ag8 I5 89.71(6) . . ? Ag1 Ag8 Ag9 60.23(4) . . ? Ag1 Ag8 Ag9 60.23(4) . 6_565 ? Ag1 Ag8 Ag12 61.44(4) . 6_565 ? Ag1 Ag8 Ag12 61.44(4) . . ? Ag1 Ag8 Ag15 119.31(4) . . ? Ag1 Ag8 Ag15 119.31(4) . 6_565 ? Ag9 Ag8 I4 118.47(5) 6_565 . ? Ag9 Ag8 I4 118.46(5) . . ? Ag9 Ag8 Ag9 90.47(5) 6_565 . ? Ag12 Ag8 I4 119.77(4) . . ? Ag12 Ag8 I4 119.77(4) 6_565 . ? Ag12 Ag8 I5 61.07(4) . . ? Ag12 Ag8 I5 61.07(4) 6_565 . ? Ag12 Ag8 Ag9 121.64(6) 6_565 . ? Ag12 Ag8 Ag9 58.75(3) 6_565 6_565 ? Ag12 Ag8 Ag9 58.75(3) . . ? Ag12 Ag8 Ag9 121.64(6) . 6_565 ? Ag12 Ag8 Ag12 94.57(7) 6_565 . ? Ag15 Ag8 I4 59.49(4) . . ? Ag15 Ag8 I4 59.49(4) 6_565 . ? Ag15 Ag8 I5 118.36(4) 6_565 . ? Ag15 Ag8 I5 118.36(4) . . ? Ag15 Ag8 Ag9 121.84(5) 6_565 . ? Ag15 Ag8 Ag9 121.84(5) . 6_565 ? Ag15 Ag8 Ag9 59.12(4) . . ? Ag15 Ag8 Ag9 59.13(4) 6_565 6_565 ? Ag15 Ag8 Ag12 85.58(4) . . ? Ag15 Ag8 Ag12 85.58(4) 6_565 6_565 ? Ag15 Ag8 Ag12 179.16(6) 6_565 . ? Ag15 Ag8 Ag12 179.16(6) . 6_565 ? Ag15 Ag8 Ag15 94.26(7) 6_565 . ? Ag16 Ag8 I4 87.04(6) . . ? Ag16 Ag8 I5 179.58(8) . . ? Ag16 Ag8 Ag1 90.71(6) . . ? Ag16 Ag8 Ag9 60.46(4) . 6_565 ? Ag16 Ag8 Ag9 60.46(4) . . ? Ag16 Ag8 Ag12 119.16(4) . . ? Ag16 Ag8 Ag12 119.16(4) . 6_565 ? Ag16 Ag8 Ag15 61.41(4) . 6_565 ? Ag16 Ag8 Ag15 61.41(4) . . ? Ag1 Ag9 Ag2 118.11(4) . . ? Ag1 Ag9 Ag3 177.35(6) . . ? Ag1 Ag9 Ag4 60.21(3) . . ? Ag1 Ag9 Ag5 89.06(5) . . ? Ag1 Ag9 Ag8 58.25(4) . . ? Ag1 Ag9 Ag14 59.96(4) . . ? Ag1 Ag9 Ag14 120.03(5) . 2_656 ? Ag1 Ag9 Ag16 88.13(4) . . ? Ag3 Ag9 Ag2 62.82(4) . . ? Ag3 Ag9 Ag5 93.56(5) . . ? Ag3 Ag9 Ag8 119.78(5) . . ? Ag3 Ag9 Ag14 121.95(5) . . ? Ag3 Ag9 Ag14 58.81(4) . 2_656 ? Ag3 Ag9 Ag16 89.26(5) . . ? Ag4 Ag9 Ag2 176.35(5) . . ? Ag4 Ag9 Ag3 118.70(4) . . ? Ag4 Ag9 Ag5 117.89(4) . . ? Ag4 Ag9 Ag8 88.82(4) . . ? Ag4 Ag9 Ag14 59.96(3) . . ? Ag4 Ag9 Ag14 59.89(3) . 2_656 ? Ag4 Ag9 Ag16 60.00(4) . . ? Ag5 Ag9 Ag2 64.70(4) . . ? Ag8 Ag9 Ag2 87.59(4) . . ? Ag8 Ag9 Ag5 120.73(4) . . ? Ag10 Ag9 Ag1 121.65(5) . . ? Ag10 Ag9 Ag2 93.11(5) . . ? Ag10 Ag9 Ag3 60.29(4) . . ? Ag10 Ag9 Ag4 90.48(4) . . ? Ag10 Ag9 Ag5 59.94(3) . . ? Ag10 Ag9 Ag8 179.22(5) . . ? Ag10 Ag9 Ag12 121.06(5) . . ? Ag10 Ag9 Ag14 61.61(3) . 2_656 ? Ag10 Ag9 Ag14 61.68(3) . . ? Ag10 Ag9 Ag15 120.99(5) . . ? Ag10 Ag9 Ag16 121.25(4) . . ? Ag12 Ag9 Ag1 61.06(4) . . ? Ag12 Ag9 Ag2 57.12(4) . . ? Ag12 Ag9 Ag3 119.94(5) . . ? Ag12 Ag9 Ag4 121.27(4) . . ? Ag12 Ag9 Ag5 61.32(4) . . ? Ag12 Ag9 Ag8 59.66(4) . . ? Ag12 Ag9 Ag14 91.12(5) . . ? Ag12 Ag9 Ag14 176.52(6) . 2_656 ? Ag12 Ag9 Ag15 86.09(4) . . ? Ag12 Ag9 Ag16 117.66(5) . . ? Ag14 Ag9 Ag2 122.53(5) . . ? Ag14 Ag9 Ag2 121.49(5) 2_656 . ? Ag14 Ag9 Ag5 57.93(4) . . ? Ag14 Ag9 Ag5 121.49(5) 2_656 . ? Ag14 Ag9 Ag8 118.21(5) . . ? Ag14 Ag9 Ag8 117.69(5) 2_656 . ? Ag14 Ag9 Ag14 92.21(4) . 2_656 ? Ag15 Ag9 Ag1 117.35(5) . . ? Ag15 Ag9 Ag2 56.78(4) . . ? Ag15 Ag9 Ag3 60.79(4) . . ? Ag15 Ag9 Ag4 120.56(5) . . ? Ag15 Ag9 Ag5 121.48(5) . . ? Ag15 Ag9 Ag8 59.14(4) . . ? Ag15 Ag9 Ag14 90.55(5) . 2_656 ? Ag15 Ag9 Ag14 176.92(5) . . ? Ag15 Ag9 Ag16 60.57(4) . . ? Ag16 Ag9 Ag2 117.31(5) . . ? Ag16 Ag9 Ag5 177.12(6) . . ? Ag16 Ag9 Ag8 58.05(4) . . ? Ag16 Ag9 Ag14 119.90(5) . . ? Ag16 Ag9 Ag14 59.64(4) . 2_656 ? I3 Ag10 I3 94.70(6) . 2_656 ? I3 Ag10 Ag14 118.84(3) . 2_656 ? I3 Ag10 Ag14 117.89(3) 2_656 2_656 ? I3 Ag10 Ag14 118.84(3) 2_656 . ? I3 Ag10 Ag14 117.89(3) . . ? Ag3 Ag10 I3 60.22(4) 2_656 2_656 ? Ag3 Ag10 I3 119.47(5) . 2_656 ? Ag3 Ag10 I3 119.47(5) 2_656 . ? Ag3 Ag10 I3 60.22(4) . . ? Ag3 Ag10 Ag3 179.60(8) . 2_656 ? Ag3 Ag10 Ag5 95.29(3) 2_656 2_656 ? Ag3 Ag10 Ag5 84.71(3) . 2_656 ? Ag3 Ag10 Ag5 95.29(3) . . ? Ag3 Ag10 Ag5 84.71(3) 2_656 . ? Ag3 Ag10 Ag14 58.75(3) . 2_656 ? Ag3 Ag10 Ag14 58.75(3) 2_656 . ? Ag3 Ag10 Ag14 121.58(5) . . ? Ag3 Ag10 Ag14 121.58(5) 2_656 2_656 ? Ag5 Ag10 I3 119.45(5) 2_656 . ? Ag5 Ag10 I3 59.89(3) 2_656 2_656 ? Ag5 Ag10 I3 59.89(3) . . ? Ag5 Ag10 I3 119.46(5) . 2_656 ? Ag5 Ag10 Ag5 179.16(8) 2_656 . ? Ag5 Ag10 Ag14 122.52(5) 2_656 . ? Ag5 Ag10 Ag14 58.18(3) . . ? Ag5 Ag10 Ag14 122.52(5) . 2_656 ? Ag5 Ag10 Ag14 58.17(3) 2_656 2_656 ? Ag9 Ag10 I3 87.19(3) . . ? Ag9 Ag10 I3 87.19(3) 2_656 2_656 ? Ag9 Ag10 I3 178.05(5) 2_656 . ? Ag9 Ag10 I3 178.04(5) . 2_656 ? Ag9 Ag10 Ag3 61.14(4) 2_656 2_656 ? Ag9 Ag10 Ag3 61.14(4) . . ? Ag9 Ag10 Ag3 119.19(5) . 2_656 ? Ag9 Ag10 Ag3 119.19(5) 2_656 . ? Ag9 Ag10 Ag5 118.70(5) . 2_656 ? Ag9 Ag10 Ag5 61.97(4) . . ? Ag9 Ag10 Ag5 118.70(5) 2_656 . ? Ag9 Ag10 Ag5 61.97(4) 2_656 2_656 ? Ag9 Ag10 Ag9 90.92(6) . 2_656 ? Ag9 Ag10 Ag14 60.47(4) 2_656 2_656 ? Ag9 Ag10 Ag14 60.61(4) . 2_656 ? Ag9 Ag10 Ag14 60.47(4) . . ? Ag9 Ag10 Ag14 60.61(4) 2_656 . ? Ag14 Ag10 Ag14 90.96(6) 2_656 . ? I5 Ag11 Ag1 84.53(6) . . ? I5 Ag11 Ag12 58.18(4) . . ? I5 Ag11 Ag12 58.18(4) . 6_565 ? Ag1 Ag11 Ag12 55.61(3) . 6_565 ? Ag1 Ag11 Ag12 55.61(3) . . ? Ag12 Ag11 Ag12 84.82(6) 6_565 . ? Ag18 Ag11 I5 116.17(5) 6_565 . ? Ag18 Ag11 I5 116.17(5) . . ? Ag18 Ag11 Ag1 56.35(4) 6_565 . ? Ag18 Ag11 Ag1 56.36(4) . . ? Ag18 Ag11 Ag12 111.96(5) 6_565 . ? Ag18 Ag11 Ag12 111.95(5) . 6_565 ? Ag18 Ag11 Ag12 58.14(4) . . ? Ag18 Ag11 Ag12 58.13(4) 6_565 6_565 ? Ag18 Ag11 Ag18 83.91(6) 6_565 . ? S00Q Ag11 I5 106.76(12) 6_565 . ? S00Q Ag11 I5 106.76(12) . . ? S00Q Ag11 Ag1 111.98(9) . . ? S00Q Ag11 Ag1 111.98(9) 6_565 . ? S00Q Ag11 Ag12 159.01(13) . 6_565 ? S00Q Ag11 Ag12 74.37(11) . . ? S00Q Ag11 Ag12 74.37(11) 6_565 6_565 ? S00Q Ag11 Ag12 159.01(13) 6_565 . ? S00Q Ag11 Ag18 59.01(8) . . ? S00Q Ag11 Ag18 59.01(8) 6_565 6_565 ? S00Q Ag11 Ag18 132.67(12) . 6_565 ? S00Q Ag11 Ag18 132.66(12) 6_565 . ? S00Q Ag11 S00Q 126.2(2) 6_565 . ? I5 Ag12 Ag5 172.83(6) . . ? I5 Ag12 Ag11 56.85(5) . . ? I5 Ag12 Cu4 119.17(5) . . ? Ag1 Ag12 I5 87.52(4) . . ? Ag1 Ag12 Ag5 88.34(4) . . ? Ag1 Ag12 Ag11 62.00(4) . . ? Ag1 Ag12 Ag18 58.19(4) . . ? Ag1 Ag12 Cu4 115.89(6) . . ? Ag2 Ag12 I5 119.12(6) . . ? Ag2 Ag12 Ag1 126.84(5) . . ? Ag2 Ag12 Ag5 68.01(5) . . ? Ag2 Ag12 Ag11 171.07(5) . . ? Ag2 Ag12 Ag18 127.22(5) . . ? Ag2 Ag12 Cu4 91.37(6) . . ? Ag5 Ag12 Ag11 115.98(6) . . ? Ag5 Ag12 Cu4 57.86(5) . . ? Ag8 Ag12 I5 59.99(4) . . ? Ag8 Ag12 Ag1 58.60(4) . . ? Ag8 Ag12 Ag2 94.04(5) . . ? Ag8 Ag12 Ag5 122.17(4) . . ? Ag8 Ag12 Ag11 90.25(4) . . ? Ag8 Ag12 Ag18 116.65(5) . . ? Ag8 Ag12 Cu4 174.02(7) . . ? Ag9 Ag12 I5 121.54(5) . . ? Ag9 Ag12 Ag1 60.23(4) . . ? Ag9 Ag12 Ag2 66.70(4) . . ? Ag9 Ag12 Ag5 60.82(4) . . ? Ag9 Ag12 Ag8 61.59(4) . . ? Ag9 Ag12 Ag11 122.20(5) . . ? Ag9 Ag12 Ag18 90.44(4) . . ? Ag9 Ag12 Cu4 118.67(5) . . ? Ag18 Ag12 I5 113.43(5) . . ? Ag18 Ag12 Ag5 59.39(4) . . ? Ag18 Ag12 Ag11 56.72(4) . . ? Ag18 Ag12 Cu4 57.72(5) . . ? Cu4 Ag12 Ag11 84.74(5) . . ? S00R Ag12 I5 108.50(10) . . ? S00R Ag12 Ag1 161.08(12) . . ? S00R Ag12 Ag2 54.24(11) . . ? S00R Ag12 Ag5 74.64(10) . . ? S00R Ag12 Ag8 138.13(13) . . ? S00R Ag12 Ag9 115.65(10) . . ? S00R Ag12 Ag11 118.05(11) . . ? S00R Ag12 Ag18 104.92(12) . . ? S00R Ag12 Cu4 47.74(12) . . ? I2 Ag13 Ag7 55.84(4) 2_656 2_656 ? I2 Ag13 Cu3 116.79(9) 2_656 . ? Ag3 Ag13 I2 111.74(5) . 2_656 ? Ag3 Ag13 Ag7 56.12(4) . 2_656 ? Ag3 Ag13 Cu3 53.55(9) . . ? Ag6 Ag13 I2 60.97(4) 5_666 2_656 ? Ag6 Ag13 Ag3 116.82(6) 5_666 . ? Ag6 Ag13 Ag7 91.74(4) 5_666 2_656 ? Ag6 Ag13 Ag14 58.38(4) 5_666 2_656 ? Ag6 Ag13 Ag15 121.92(6) 5_666 . ? Ag6 Ag13 Cu3 169.62(10) 5_666 . ? Ag7 Ag13 Cu3 79.44(9) 2_656 . ? Ag14 Ag13 I2 86.17(4) 2_656 2_656 ? Ag14 Ag13 Ag3 58.53(4) 2_656 . ? Ag14 Ag13 Ag7 62.48(4) 2_656 2_656 ? Ag14 Ag13 Cu3 112.07(10) 2_656 . ? Ag15 Ag13 I2 171.63(7) . 2_656 ? Ag15 Ag13 Ag3 59.91(4) . . ? Ag15 Ag13 Ag7 115.80(6) . 2_656 ? Ag15 Ag13 Ag14 89.24(5) . 2_656 ? Ag15 Ag13 Cu3 58.76(8) . . ? Ag16 Ag13 I2 122.39(5) . 2_656 ? Ag16 Ag13 Ag3 89.91(5) . . ? Ag16 Ag13 Ag6 61.59(4) . 5_666 ? Ag16 Ag13 Ag7 122.47(6) . 2_656 ? Ag16 Ag13 Ag14 60.13(4) . 2_656 ? Ag16 Ag13 Ag15 60.47(4) . . ? Ag16 Ag13 Ag17 67.19(6) . . ? Ag16 Ag13 Cu3 118.78(8) . . ? Ag17 Ag13 I2 121.36(6) . 2_656 ? Ag17 Ag13 Ag3 126.60(5) . . ? Ag17 Ag13 Ag6 94.35(5) . 5_666 ? Ag17 Ag13 Ag7 170.30(7) . 2_656 ? Ag17 Ag13 Ag14 127.22(6) . 2_656 ? Ag17 Ag13 Ag15 66.91(5) . . ? Ag17 Ag13 Cu3 95.14(9) . . ? Cu2 Ag13 Ag3 67.82(12) . . ? Cu2 Ag13 Ag15 59.61(9) . . ? Cu2 Ag13 Ag16 119.40(10) . . ? Cu2 Ag13 Ag17 82.24(11) . . ? Cu2 Ag13 Cu3 14.85(11) . . ? Cu2 Ag13 S1 49.5(2) . . ? S1 Ag13 Ag3 117.2(2) . . ? S1 Ag13 Ag15 82.8(2) . . ? S1 Ag13 Ag16 114.6(2) . . ? S1 Ag13 Ag17 48.5(2) . . ? S1 Ag13 Cu3 64.2(2) . . ? S00U Ag13 I2 108.6(2) . 2_656 ? S00U Ag13 Ag3 98.5(3) . . ? S00U Ag13 Ag6 144.7(3) . 5_666 ? S00U Ag13 Ag7 110.3(2) . 2_656 ? S00U Ag13 Ag14 156.5(3) . 2_656 ? S00U Ag13 Ag15 73.7(2) . . ? S00U Ag13 Ag16 120.5(2) . . ? S00U Ag13 Ag17 60.8(2) . . ? S00U Ag13 Cu3 45.3(3) . . ? Ag1 Ag14 Ag4 60.15(3) . . ? Ag1 Ag14 Ag7 122.66(4) . . ? Ag1 Ag14 Ag9 59.86(4) . . ? Ag1 Ag14 Ag9 119.89(5) . 2_656 ? Ag1 Ag14 Ag10 117.70(5) . . ? Ag1 Ag14 Ag13 122.10(5) . 2_656 ? Ag1 Ag14 Ag18 58.44(4) . . ? Ag3 Ag14 Ag1 176.87(6) 2_656 . ? Ag3 Ag14 Ag4 120.24(4) 2_656 . ? Ag3 Ag14 Ag7 56.78(4) 2_656 . ? Ag3 Ag14 Ag9 117.35(5) 2_656 . ? Ag3 Ag14 Ag9 60.42(4) 2_656 2_656 ? Ag3 Ag14 Ag10 59.54(4) 2_656 . ? Ag3 Ag14 Ag13 60.74(4) 2_656 2_656 ? Ag3 Ag14 Ag16 90.43(4) 2_656 5_666 ? Ag3 Ag14 Ag18 121.10(5) 2_656 . ? Ag4 Ag14 Ag7 175.91(5) . . ? Ag4 Ag14 Ag9 59.82(3) . 2_656 ? Ag4 Ag14 Ag9 59.89(3) . . ? Ag4 Ag14 Ag10 88.24(4) . . ? Ag4 Ag14 Ag13 118.90(4) . 2_656 ? Ag4 Ag14 Ag18 118.58(4) . . ? Ag5 Ag14 Ag1 91.15(4) . . ? Ag5 Ag14 Ag3 86.09(5) . 2_656 ? Ag5 Ag14 Ag4 121.52(5) . . ? Ag5 Ag14 Ag7 56.71(4) . . ? Ag5 Ag14 Ag9 117.60(5) . 2_656 ? Ag5 Ag14 Ag9 61.64(4) . . ? Ag5 Ag14 Ag10 59.90(4) . . ? Ag5 Ag14 Ag13 119.49(5) . 2_656 ? Ag5 Ag14 Ag16 176.50(5) . 5_666 ? Ag5 Ag14 Ag18 60.79(4) . . ? Ag6 Ag14 Ag1 62.04(5) . . ? Ag6 Ag14 Ag3 120.73(6) . 2_656 ? Ag6 Ag14 Ag4 91.15(4) . . ? Ag6 Ag14 Ag5 120.58(4) . . ? Ag6 Ag14 Ag7 92.87(5) . . ? Ag6 Ag14 Ag9 121.76(5) . 2_656 ? Ag6 Ag14 Ag9 121.90(5) . . ? Ag6 Ag14 Ag10 179.37(5) . . ? Ag6 Ag14 Ag13 60.09(4) . 2_656 ? Ag6 Ag14 Ag16 61.71(4) . 5_666 ? Ag6 Ag14 Ag18 60.02(4) . . ? Ag9 Ag14 Ag7 118.25(5) . . ? Ag9 Ag14 Ag7 117.14(4) 2_656 . ? Ag9 Ag14 Ag9 87.70(4) . 2_656 ? Ag9 Ag14 Ag10 57.78(3) 2_656 . ? Ag9 Ag14 Ag10 57.84(3) . . ? Ag9 Ag14 Ag13 89.55(4) 2_656 2_656 ? Ag9 Ag14 Ag13 177.22(4) . 2_656 ? Ag9 Ag14 Ag18 89.42(4) . . ? Ag9 Ag14 Ag18 177.12(6) 2_656 . ? Ag10 Ag14 Ag7 87.74(5) . . ? Ag13 Ag14 Ag7 62.78(4) 2_656 . ? Ag13 Ag14 Ag10 120.14(4) 2_656 . ? Ag13 Ag14 Ag18 93.33(5) 2_656 . ? Ag16 Ag14 Ag1 92.31(4) 5_666 . ? Ag16 Ag14 Ag4 60.11(4) 5_666 . ? Ag16 Ag14 Ag7 121.43(5) 5_666 . ? Ag16 Ag14 Ag9 60.04(4) 5_666 2_656 ? Ag16 Ag14 Ag9 119.93(5) 5_666 . ? Ag16 Ag14 Ag10 117.83(4) 5_666 . ? Ag16 Ag14 Ag13 58.79(5) 5_666 2_656 ? Ag16 Ag14 Ag18 121.69(5) 5_666 . ? Ag18 Ag14 Ag7 64.33(4) . . ? Ag18 Ag14 Ag10 120.42(4) . . ? I4 Ag15 Ag3 171.04(6) . . ? I4 Ag15 Ag13 111.13(6) . . ? I4 Ag15 Ag16 87.27(5) . . ? I4 Ag15 Ag17 55.33(5) . . ? I4 Ag15 Cu3 120.53(10) . . ? Ag2 Ag15 I4 122.25(5) . . ? Ag2 Ag15 Ag3 66.28(5) . . ? Ag2 Ag15 Ag13 126.07(6) . . ? Ag2 Ag15 Ag16 127.22(6) . . ? Ag2 Ag15 Ag17 170.34(6) . . ? Ag2 Ag15 Cu3 80.80(11) . . ? Ag2 Ag15 S00T 48.7(3) . . ? Ag3 Ag15 Ag13 60.08(4) . . ? Ag3 Ag15 Ag17 115.78(5) . . ? Ag3 Ag15 Cu3 55.71(9) . . ? Ag8 Ag15 I4 62.43(5) . . ? Ag8 Ag15 Ag2 94.73(5) . . ? Ag8 Ag15 Ag3 121.92(6) . . ? Ag8 Ag15 Ag13 117.38(5) . . ? Ag8 Ag15 Ag16 58.84(4) . . ? Ag8 Ag15 Ag17 91.83(5) . . ? Ag8 Ag15 Cu3 175.48(12) . . ? Ag8 Ag15 S00T 130.6(2) . . ? Ag9 Ag15 I4 124.00(6) . . ? Ag9 Ag15 Ag2 66.78(5) . . ? Ag9 Ag15 Ag3 60.34(4) . . ? Ag9 Ag15 Ag8 61.74(4) . . ? Ag9 Ag15 Ag13 90.63(4) . . ? Ag9 Ag15 Ag16 60.49(4) . . ? Ag9 Ag15 Ag17 122.75(5) . . ? Ag9 Ag15 Cu3 115.47(10) . . ? Ag9 Ag15 S00T 113.1(3) . . ? Ag13 Ag15 Ag17 55.87(5) . . ? Ag13 Ag15 Cu3 65.41(9) . . ? Ag16 Ag15 Ag3 88.97(4) . . ? Ag16 Ag15 Ag13 58.65(4) . . ? Ag16 Ag15 Ag17 62.38(5) . . ? Ag16 Ag15 Cu3 123.57(9) . . ? Cu3 Ag15 Ag17 92.68(11) . . ? Cu2 Ag15 I4 107.53(11) . . ? Cu2 Ag15 Ag2 97.64(12) . . ? Cu2 Ag15 Ag3 66.87(10) . . ? Cu2 Ag15 Ag8 167.16(13) . . ? Cu2 Ag15 Ag9 126.89(10) . . ? Cu2 Ag15 Ag13 56.93(9) . . ? Cu2 Ag15 Ag16 114.96(10) . . ? Cu2 Ag15 Ag17 75.48(12) . . ? Cu2 Ag15 Cu3 17.32(10) . . ? S2 Ag15 I4 99.6(3) . . ? S2 Ag15 Ag2 59.1(3) . . ? S2 Ag15 Ag3 82.3(3) . . ? S2 Ag15 Ag8 135.5(3) . . ? S2 Ag15 Ag9 123.1(3) . . ? S2 Ag15 Ag13 107.0(3) . . ? S2 Ag15 Ag16 165.6(3) . . ? S2 Ag15 Ag17 111.4(3) . . ? S2 Ag15 Cu3 42.1(3) . . ? S2 Ag15 Cu2 51.0(3) . . ? S00T Ag15 I4 105.6(3) . . ? S00T Ag15 Ag3 77.7(2) . . ? S00T Ag15 Ag13 111.6(2) . . ? S00T Ag15 Ag16 166.5(2) . . ? S00T Ag15 Ag17 121.7(3) . . ? S00T Ag15 Cu3 46.3(2) . . ? Ag4 Ag16 Ag6 89.02(5) . 5_666 ? Ag4 Ag16 Ag9 59.90(4) . 6_565 ? Ag4 Ag16 Ag9 59.90(4) . . ? Ag4 Ag16 Ag15 118.84(5) . 6_565 ? Ag4 Ag16 Ag15 118.84(5) . . ? Ag4 Ag16 Ag17 176.40(6) . . ? Ag6 Ag16 Ag17 87.38(6) 5_666 . ? Ag8 Ag16 Ag4 90.75(6) . . ? Ag8 Ag16 Ag6 179.77(8) . 5_666 ? Ag8 Ag16 Ag9 61.49(4) . . ? Ag8 Ag16 Ag9 61.49(4) . 6_565 ? Ag8 Ag16 Ag13 120.50(5) . . ? Ag8 Ag16 Ag13 120.50(5) . 6_565 ? Ag8 Ag16 Ag14 121.81(5) . 2_656 ? Ag8 Ag16 Ag14 121.81(5) . 5_666 ? Ag8 Ag16 Ag15 59.74(4) . . ? Ag8 Ag16 Ag15 59.74(4) . 6_565 ? Ag8 Ag16 Ag17 92.85(6) . . ? Ag9 Ag16 Ag6 118.38(4) 6_565 5_666 ? Ag9 Ag16 Ag6 118.37(4) . 5_666 ? Ag9 Ag16 Ag9 91.64(6) . 6_565 ? Ag9 Ag16 Ag15 58.94(4) 6_565 6_565 ? Ag9 Ag16 Ag15 121.21(5) 6_565 . ? Ag9 Ag16 Ag15 121.21(5) . 6_565 ? Ag9 Ag16 Ag15 58.94(4) . . ? Ag9 Ag16 Ag17 122.07(4) 6_565 . ? Ag9 Ag16 Ag17 122.07(4) . . ? Ag13 Ag16 Ag4 121.16(4) 6_565 . ? Ag13 Ag16 Ag4 121.16(4) . . ? Ag13 Ag16 Ag6 59.64(4) 6_565 5_666 ? Ag13 Ag16 Ag6 59.64(4) . 5_666 ? Ag13 Ag16 Ag9 177.26(5) . 6_565 ? Ag13 Ag16 Ag9 177.25(5) 6_565 . ? Ag13 Ag16 Ag9 91.03(4) . . ? Ag13 Ag16 Ag9 91.03(4) 6_565 6_565 ? Ag13 Ag16 Ag13 86.29(7) 6_565 . ? Ag13 Ag16 Ag14 117.66(5) 6_565 2_656 ? Ag13 Ag16 Ag14 61.08(4) 6_565 5_666 ? Ag13 Ag16 Ag14 61.08(4) . 2_656 ? Ag13 Ag16 Ag14 117.66(5) . 5_666 ? Ag13 Ag16 Ag15 60.88(4) . . ? Ag13 Ag16 Ag15 119.96(7) . 6_565 ? Ag13 Ag16 Ag15 60.88(4) 6_565 6_565 ? Ag13 Ag16 Ag15 119.96(7) 6_565 . ? Ag13 Ag16 Ag17 56.72(4) . . ? Ag13 Ag16 Ag17 56.72(4) 6_565 . ? Ag14 Ag16 Ag4 60.08(4) 5_666 . ? Ag14 Ag16 Ag4 60.08(4) 2_656 . ? Ag14 Ag16 Ag6 58.06(4) 5_666 5_666 ? Ag14 Ag16 Ag6 58.06(4) 2_656 5_666 ? Ag14 Ag16 Ag9 60.31(3) 2_656 . ? Ag14 Ag16 Ag9 119.92(6) 2_656 6_565 ? Ag14 Ag16 Ag9 119.92(6) 5_666 . ? Ag14 Ag16 Ag9 60.32(3) 5_666 6_565 ? Ag14 Ag16 Ag14 87.74(6) 2_656 5_666 ? Ag14 Ag16 Ag15 90.00(3) 5_666 6_565 ? Ag14 Ag16 Ag15 90.00(3) 2_656 . ? Ag14 Ag16 Ag15 177.72(5) 5_666 . ? Ag14 Ag16 Ag15 177.72(5) 2_656 6_565 ? Ag14 Ag16 Ag17 117.71(5) 2_656 . ? Ag14 Ag16 Ag17 117.71(5) 5_666 . ? Ag15 Ag16 Ag6 120.38(5) 6_565 5_666 ? Ag15 Ag16 Ag6 120.38(5) . 5_666 ? Ag15 Ag16 Ag15 92.27(6) 6_565 . ? Ag15 Ag16 Ag17 63.25(4) . . ? Ag15 Ag16 Ag17 63.25(4) 6_565 . ? I4 Ag17 Ag13 114.26(7) . . ? I4 Ag17 Ag13 114.26(7) . 6_565 ? I4 Ag17 Ag15 57.13(4) . . ? I4 Ag17 Ag15 57.13(4) . 6_565 ? I4 Ag17 Ag16 83.47(7) . . ? Ag13 Ag17 Ag13 85.52(7) 6_565 . ? Ag13 Ag17 Ag15 110.46(8) 6_565 . ? Ag13 Ag17 Ag15 57.21(4) . . ? Ag13 Ag17 Ag15 57.21(4) 6_565 6_565 ? Ag13 Ag17 Ag15 110.46(8) . 6_565 ? Ag13 Ag17 Ag16 56.10(5) . . ? Ag13 Ag17 Ag16 56.10(5) 6_565 . ? Ag15 Ag17 Ag15 82.03(7) 6_565 . ? Ag16 Ag17 Ag15 54.37(4) . 6_565 ? Ag16 Ag17 Ag15 54.37(4) . . ? S1 Ag17 I4 112.9(2) . . ? S1 Ag17 Ag13 63.0(2) . . ? S1 Ag17 Ag15 84.3(3) . . ? S1 Ag17 Ag16 118.0(3) . . ? S00U Ag17 I4 100.7(2) . . ? S00U Ag17 Ag13 56.3(2) . . ? S00U Ag17 Ag13 136.78(19) . 6_565 ? S00U Ag17 Ag15 149.5(3) . 6_565 ? S00U Ag17 Ag15 67.7(3) . . ? S00U Ag17 Ag16 106.7(2) . . ? I2 Ag18 Ag5 110.02(5) . . ? I2 Ag18 Ag7 55.13(4) . . ? I2 Ag18 Ag12 170.60(5) . . ? I2 Ag18 Ag14 86.30(4) . . ? Ag1 Ag18 I2 123.02(5) . . ? Ag1 Ag18 Ag5 90.47(5) . . ? Ag1 Ag18 Ag6 62.03(5) . . ? Ag1 Ag18 Ag7 121.48(4) . . ? Ag1 Ag18 Ag11 66.00(4) . . ? Ag1 Ag18 Ag12 60.65(4) . . ? Ag1 Ag18 Ag14 60.20(4) . . ? Ag1 Ag18 Cu4 123.16(7) . . ? Ag5 Ag18 Ag7 55.00(4) . . ? Ag5 Ag18 Ag12 60.63(4) . . ? Ag5 Ag18 Ag14 57.89(4) . . ? Ag6 Ag18 I2 61.17(4) . . ? Ag6 Ag18 Ag5 115.86(4) . . ? Ag6 Ag18 Ag7 90.12(4) . . ? Ag6 Ag18 Ag11 95.92(4) . . ? Ag6 Ag18 Ag12 122.45(5) . . ? Ag6 Ag18 Ag14 58.18(4) . . ? Ag11 Ag18 I2 124.07(6) . . ? Ag11 Ag18 Ag5 125.61(6) . . ? Ag11 Ag18 Ag7 172.18(5) . . ? Ag11 Ag18 Ag12 65.14(5) . . ? Ag11 Ag18 Ag14 126.19(5) . . ? Ag12 Ag18 Ag7 115.48(5) . . ? Ag14 Ag18 Ag7 61.39(4) . . ? Ag14 Ag18 Ag12 88.95(4) . . ? Cu4 Ag18 I2 112.86(6) . . ? Cu4 Ag18 Ag5 59.83(5) . . ? Cu4 Ag18 Ag6 171.92(6) . . ? Cu4 Ag18 Ag7 81.83(5) . . ? Cu4 Ag18 Ag11 92.03(5) . . ? Cu4 Ag18 Ag12 62.54(5) . . ? Cu4 Ag18 Ag14 117.66(6) . . ? S00Q Ag18 I2 107.69(11) . . ? S00Q Ag18 Ag1 116.19(11) . . ? S00Q Ag18 Ag5 106.97(10) . . ? S00Q Ag18 Ag6 137.03(10) . . ? S00Q Ag18 Ag7 118.41(10) . . ? S00Q Ag18 Ag11 53.81(9) . . ? S00Q Ag18 Ag12 75.77(11) . . ? S00Q Ag18 Ag14 162.95(12) . . ? S00Q Ag18 Cu4 48.38(10) . . ? Ag3 Cu3 Ag13 57.91(9) . . ? Ag3 Cu3 Ag15 60.30(9) . . ? Ag15 Cu3 Ag13 55.83(8) . . ? Cu2 Cu3 Ag3 107.2(5) . . ? Cu2 Cu3 Ag13 51.1(4) . . ? Cu2 Cu3 Ag15 68.5(4) . . ? Cu2 Cu3 S2 95.8(6) . . ? Cu2 Cu3 S20 105.3(5) . . ? S2 Cu3 Ag3 95.6(4) . . ? S2 Cu3 Ag13 111.6(4) . . ? S2 Cu3 Ag15 56.5(4) . . ? S20 Cu3 Ag3 65.1(3) . . ? S20 Cu3 Ag13 73.2(3) . . ? S20 Cu3 Ag15 118.8(3) . . ? S20 Cu3 S2 154.7(6) . . ? S00S Cu3 Ag3 64.6(3) . . ? S00S Cu3 Ag13 87.3(3) . . ? S00S Cu3 Ag15 124.0(3) . . ? S00T Cu3 Ag3 90.8(3) . . ? S00T Cu3 Ag13 119.8(4) . . ? S00T Cu3 Ag15 64.0(3) . . ? S00T Cu3 S00S 126.8(5) . . ? S00U Cu3 Ag3 112.8(3) . . ? S00U Cu3 Ag13 55.4(3) . . ? S00U Cu3 Ag15 77.0(3) . . ? S00U Cu3 S00S 117.9(4) . . ? S00U Cu3 S00T 115.1(4) . . ? Ag5 Cu4 Ag12 60.02(5) . . ? Ag18 Cu4 Ag5 60.86(5) . . ? Ag18 Cu4 Ag12 59.74(5) . . ? S00Q Cu4 Ag5 120.79(11) . . ? S00Q Cu4 Ag12 80.18(12) . . ? S00Q Cu4 Ag18 61.56(10) . . ? S00Q Cu4 S00R 113.97(18) . . ? S00Q Cu4 S6 127.1(8) . . ? S00R Cu4 Ag5 80.59(12) . . ? S00R Cu4 Ag12 57.11(11) . . ? S00R Cu4 Ag18 116.18(13) . . ? S00R Cu4 S6 118.3(8) . . ? S6 Cu4 Ag5 62.6(9) . . ? S6 Cu4 Ag12 122.3(9) . . ? S6 Cu4 Ag18 87.9(6) . . ? S00P Cu4 Ag5 64.1(9) . . ? S00P Cu4 Ag12 123.8(8) . . ? S00P Cu4 Ag18 88.5(6) . . ? S00P Cu4 S00Q 126.3(7) . . ? S00P Cu4 S00R 119.2(8) . . ? Ag11 S00Q Ag18 67.17(9) . . ? Cu4 S00Q Ag11 118.79(18) . . ? Cu4 S00Q Ag18 70.06(11) . . ? C107 S00Q Ag11 116.9(7) . . ? C107 S00Q Ag18 117.8(6) . . ? C107 S00Q Cu4 121.1(7) . . ? C87 S00Q Ag11 108.6(8) . . ? C87 S00Q Ag18 95.2(7) . . ? C87 S00Q Cu4 117.0(8) . . ? Ag2 S00R Ag12 68.22(11) . . ? Cu4 S00R Ag2 121.88(17) . . ? Cu4 S00R Ag12 75.15(13) . . ? C96 S00R Ag2 118.7(5) . . ? C96 S00R Ag12 113.0(5) . . ? C96 S00R Cu4 116.5(5) . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C89 C31 H31A 109.5 . . ? C89 C31 H31B 109.5 . . ? C89 C31 H31C 109.5 . . ? C96 C80 H80 120.0 . . ? C96 C80 C69 120.0 . . ? C69 C80 H80 120.0 . . ? C80 C96 S00R 120.4(7) . . ? C51 C96 S00R 119.5(7) . . ? C51 C96 C80 120.0 . . ? C96 C51 C99 120.0 . . ? C96 C51 C84 121.6(11) . . ? C99 C51 C84 118.4(11) . . ? C51 C99 H99 120.0 . . ? C89 C99 C51 120.0 . . ? C89 C99 H99 120.0 . . ? C99 C89 C31 119.9(7) . . ? C99 C89 C69 120.0 . . ? C69 C89 C31 120.1(7) . . ? C80 C69 H69 120.0 . . ? C89 C69 C80 120.0 . . ? C89 C69 H69 120.0 . . ? C51 C84 H84A 109.5 . . ? C51 C84 H84B 109.5 . . ? C51 C84 H84C 109.5 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? Ag13 Cu2 Ag3 58.90(9) . . ? Ag13 Cu2 Ag15 63.46(10) . . ? Ag15 Cu2 Ag3 58.10(9) . . ? Cu3 Cu2 Ag3 57.0(4) . . ? Cu3 Cu2 Ag13 114.0(5) . . ? Cu3 Cu2 Ag15 94.2(5) . . ? Cu3 Cu2 S1 170.6(6) . . ? Cu3 Cu2 S2 61.5(5) . . ? Cu3 Cu2 S20 52.9(4) . . ? S1 Cu2 Ag3 124.4(3) . . ? S1 Cu2 Ag13 65.7(3) . . ? S1 Cu2 Ag15 93.9(3) . . ? S1 Cu2 S2 127.3(4) . . ? S1 Cu2 S20 119.1(4) . . ? S2 Cu2 Ag3 80.8(3) . . ? S2 Cu2 Ag13 120.7(4) . . ? S2 Cu2 Ag15 58.5(3) . . ? S2 Cu2 S20 113.1(4) . . ? S20 Cu2 Ag3 54.7(2) . . ? S20 Cu2 Ag13 78.7(2) . . ? S20 Cu2 Ag15 112.6(3) . . ? Ag17 S1 Ag13 68.5(3) . . ? Cu2 S1 Ag13 64.8(3) . . ? Cu2 S1 Ag17 106.3(4) . . ? C62 S1 Ag13 96.1(7) . . ? C62 S1 Ag17 112.3(6) . . ? C62 S1 Cu2 126.1(7) . . ? Ag15 S2 Ag2 66.5(3) . . ? Cu3 S2 Ag2 106.7(5) . . ? Cu3 S2 Ag15 81.4(4) . . ? Cu3 S2 Cu2 22.73(18) . . ? Cu2 S2 Ag2 117.4(5) . . ? Cu2 S2 Ag15 70.6(3) . . ? C61 S2 Ag2 112.0(10) . . ? C61 S2 Ag15 103.2(6) . . ? C61 S2 Cu3 139.4(11) . . ? C61 S2 Cu2 120.7(9) . . ? Ag7 S6 Ag5 65.9(8) . . ? Cu4 S6 Ag5 68.9(13) . . ? Cu4 S6 Ag7 112.9(13) . . ? C16 S6 Ag5 90.8(17) . . ? C16 S6 Ag7 106.6(9) . . ? C16 S6 Cu4 121.0(19) . . ? Cu3 S20 Ag3 73.0(3) . . ? Cu3 S20 Cu2 21.75(18) . . ? Cu2 S20 Ag3 78.6(3) . . ? C55 S20 Ag3 102.6(7) . . ? C55 S20 Cu3 96.6(7) . . ? C55 S20 Cu2 116.4(7) . . ? C1 P C9 105.5(14) . . ? C1 P C19 109.5(9) . . ? C9 P C19 110.8(14) . . ? C47 P C1 115.3(18) . . ? C47 P C9 111.4(19) . . ? C47 P C19 104.4(19) . . ? C83 C1 P 120.0(12) . . ? C83 C1 C93 120.2(15) . . ? C93 C1 P 119.7(12) . . ? C36 C2 H2 120.0 . . ? C83 C2 H2 120.0 . . ? C83 C2 C36 119.9(15) . . ? C21 C3 H3 120.1 . . ? C21 C3 C90 119.8(15) . . ? C90 C3 H3 120.1 . . ? C91 C9 P 120(2) . . ? C91 C9 C30 120.0 . . ? C30 C9 P 119(2) . . ? C9 C91 H91 120.0 . . ? C9 C91 C10 120.0 . . ? C10 C91 H91 120.0 . . ? C91 C10 H10 120.0 . . ? C91 C10 C12 120.0 . . ? C12 C10 H10 120.0 . . ? C10 C12 H12 120.0 . . ? C8 C12 C10 120.0 . . ? C8 C12 H12 120.0 . . ? C12 C8 H8 120.0 . . ? C12 C8 C30 120.0 . . ? C30 C8 H8 120.0 . . ? C9 C30 H30 120.0 . . ? C8 C30 C9 120.0 . . ? C8 C30 H30 120.0 . . ? C5 C11 H11 120.0 . . ? C5 C11 C7 120.0 . . ? C7 C11 H11 120.0 . . ? C11 C5 H5 120.0 . . ? C47 C5 C11 120.0 . . ? C47 C5 H5 120.0 . . ? C5 C47 P 119(2) . . ? C5 C47 C101 120.0 . . ? C101 C47 P 121(2) . . ? C47 C101 H101 120.0 . . ? C13 C101 C47 120.0 . . ? C13 C101 H101 120.0 . . ? C101 C13 H13 120.0 . . ? C101 C13 C7 120.0 . . ? C7 C13 H13 120.0 . . ? C11 C7 H7 120.0 . . ? C13 C7 C11 120.0 . . ? C13 C7 H7 120.0 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C76 C14 H14A 109.5 . . ? C76 C14 H14B 109.5 . . ? C76 C14 H14C 109.5 . . ? C97 C16 S6 120.2(7) . . ? C97 C16 C54 120.0 . . ? C54 C16 S6 119.6(7) . . ? C16 C97 H97 120.0 . . ? C16 C97 C6 120.0 . . ? C6 C97 H97 120.0 . . ? C97 C6 H6 120.0 . . ? C97 C6 C37 120.0 . . ? C37 C6 H6 120.0 . . ? C6 C37 C28 119.7(8) . . ? C4 C37 C6 120.0 . . ? C4 C37 C28 120.3(8) . . ? C37 C4 H4 120.0 . . ? C37 C4 C54 120.0 . . ? C54 C4 H4 120.0 . . ? C16 C54 C35 119.7(8) . . ? C4 C54 C16 120.0 . . ? C4 C54 C35 120.3(8) . . ? C21 C19 P 120.1(11) . . ? C21 C19 C26 119.3(15) . . ? C26 C19 P 120.6(11) . . ? C26 C20 H20 119.4 . . ? C26 C20 C90 121.2(16) . . ? C90 C20 H20 119.4 . . ? C3 C21 C19 121.0(15) . . ? C3 C21 H21 119.5 . . ? C19 C21 H21 119.5 . . ? C32 C23 H23 120.0 . . ? C32 C23 C44 120.0 . . ? C44 C23 H23 120.0 . . ? C23 C32 C107 120.0 . . ? C23 C32 C57 119.3(7) . . ? C107 C32 C57 120.7(7) . . ? C32 C107 S00Q 119.1(9) . . ? C34 C107 S00Q 120.8(9) . . ? C34 C107 C32 120.0 . . ? C107 C34 H34 120.0 . . ? C107 C34 C22 120.0 . . ? C22 C34 H34 120.0 . . ? C34 C22 H22 120.0 . . ? C44 C22 C34 120.0 . . ? C44 C22 H22 120.0 . . ? C23 C44 C59 120.1(7) . . ? C22 C44 C23 120.0 . . ? C22 C44 C59 119.9(7) . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C41 C24 H24A 109.5 . . ? C41 C24 H24B 109.5 . . ? C41 C24 H24C 109.5 . . ? C19 C26 H26 120.3 . . ? C20 C26 C19 119.5(15) . . ? C20 C26 H26 120.3 . . ? C37 C28 H28A 109.5 . . ? C37 C28 H28B 109.5 . . ? C37 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C54 C35 H35A 109.5 . . ? C54 C35 H35B 109.5 . . ? C54 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C2 C36 H36 120.1 . . ? C98 C36 C2 119.9(16) . . ? C98 C36 H36 120.1 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C114 C40 H40A 109.5 . . ? C114 C40 H40B 109.5 . . ? C114 C40 H40C 109.5 . . ? C32 C57 H57A 109.5 . . ? C32 C57 H57B 109.5 . . ? C32 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C44 C59 H59A 109.5 . . ? C44 C59 H59B 109.5 . . ? C44 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C67 C60 H60 120.0 . . ? C67 C60 C74 120.0 . . ? C74 C60 H60 120.0 . . ? C60 C67 C64 120.7(7) . . ? C62 C67 C60 120.0 . . ? C62 C67 C64 119.3(7) . . ? C67 C62 S1 119.6(6) . . ? C67 C62 C73 120.0 . . ? C73 C62 S1 120.4(6) . . ? C62 C73 H73 120.0 . . ? C78 C73 C62 120.0 . . ? C78 C73 H73 120.0 . . ? C73 C78 H78 120.0 . . ? C73 C78 C74 120.0 . . ? C74 C78 H78 120.0 . . ? C60 C74 C77 119.7(8) . . ? C78 C74 C60 120.0 . . ? C78 C74 C77 120.3(8) . . ? C67 C64 H64A 109.5 . . ? C67 C64 H64B 109.5 . . ? C67 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C63 C75 H75A 109.5 . . ? C63 C75 H75B 109.5 . . ? C63 C75 H75C 109.5 . . ? C100 C76 C14 118.0(14) . . ? C100 C76 C105 120.0 . . ? C105 C76 C14 122.0(14) . . ? C76 C100 H100 120.0 . . ? C76 C100 C42 120.0 . . ? C42 C100 H100 120.0 . . ? C100 C42 H42 120.0 . . ? C100 C42 C61 120.0 . . ? C61 C42 H42 120.0 . . ? C42 C61 S2 121.1(14) . . ? C63 C61 S2 118.9(14) . . ? C63 C61 C42 120.0 . . ? C61 C63 C75 120.3(8) . . ? C105 C63 C75 119.7(8) . . ? C105 C63 C61 120.0 . . ? C76 C105 H105 120.0 . . ? C63 C105 C76 120.0 . . ? C63 C105 H105 120.0 . . ? C74 C77 H77A 109.5 . . ? C74 C77 H77B 109.5 . . ? C74 C77 H77C 109.5 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C1 C83 H83 119.9 . . ? C2 C83 C1 120.2(15) . . ? C2 C83 H83 119.9 . . ? C3 C90 C20 119.2(16) . . ? C3 C90 H90 120.4 . . ? C20 C90 H90 120.4 . . ? C1 C93 H93 120.2 . . ? C1 C93 C98 119.6(15) . . ? C98 C93 H93 120.2 . . ? C36 C98 C93 120.1(15) . . ? C36 C98 H98 119.9 . . ? C93 C98 H98 119.9 . . ? C103 C114 C40 120.3(7) . . ? C103 C114 C102 120.0 . . ? C102 C114 C40 119.7(7) . . ? C114 C103 H103 120.0 . . ? C114 C103 C18 120.0 . . ? C18 C103 H103 120.0 . . ? C103 C18 H18 120.0 . . ? C55 C18 C103 120.0 . . ? C55 C18 H18 120.0 . . ? C18 C55 S20 122.0(9) . . ? C18 C55 C41 120.0 . . ? C41 C55 S20 117.4(9) . . ? C55 C41 C24 120.2(7) . . ? C102 C41 C24 119.8(7) . . ? C102 C41 C55 120.0 . . ? C114 C102 H102 120.0 . . ? C41 C102 C114 120.0 . . ? C41 C102 H102 120.0 . . ? Ag7 S00P Ag5 64.8(7) . . ? Cu4 S00P Ag5 69.6(12) . . ? Cu4 S00P Ag7 113.7(12) . . ? C52 S00P Ag5 113.2(14) . . ? C52 S00P Ag7 127.7(12) . . ? C52 S00P Cu4 113.1(16) . . ? Cu3 S00S Ag3 65.2(3) . . ? C38 S00S Ag3 98.4(9) . . ? C38 S00S Cu3 124.8(9) . . ? Ag2 S00T Ag15 65.2(3) . . ? Cu3 S00T Ag2 108.5(5) . . ? Cu3 S00T Ag15 69.7(3) . . ? C108 S00T Ag2 110.0(10) . . ? C108 S00T Ag15 93.7(9) . . ? C108 S00T Cu3 125.6(10) . . ? Ag13 S00U Ag17 62.9(2) . . ? Cu3 S00U Ag13 79.3(3) . . ? Cu3 S00U Ag17 121.7(5) . . ? C65 S00U Ag13 108.2(7) . . ? C65 S00U Ag17 116.4(8) . . ? C65 S00U Cu3 116.7(7) . . ? C33 C25 C110 120.0 . . ? C33 C25 C111 120.4(8) . . ? C110 C25 C111 119.6(8) . . ? C25 C33 H33 120.0 . . ? C92 C33 C25 120.0 . . ? C92 C33 H33 120.0 . . ? C33 C92 C65 120.0 . . ? C33 C92 C53 119.4(8) . . ? C65 C92 C53 120.6(8) . . ? C92 C65 S00U 121.0(6) . . ? C109 C65 S00U 119.0(6) . . ? C109 C65 C92 120.0 . . ? C65 C109 H109 120.0 . . ? C110 C109 C65 120.0 . . ? C110 C109 H109 120.0 . . ? C25 C110 H110 120.0 . . ? C109 C110 C25 120.0 . . ? C109 C110 H110 120.0 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C45 C27 H27A 109.5 . . ? C45 C27 H27B 109.5 . . ? C45 C27 H27C 109.5 . . ? C15 C39 C52 120.0 . . ? C15 C39 C81 119.9(8) . . ? C52 C39 C81 120.1(8) . . ? C39 C15 H15 120.0 . . ? C39 C15 C17 120.0 . . ? C17 C15 H15 120.0 . . ? C15 C17 C46 120.0 . . ? C15 C17 C58 120.5(8) . . ? C46 C17 C58 119.4(8) . . ? C17 C46 H46 120.0 . . ? C48 C46 C17 120.0 . . ? C48 C46 H46 120.0 . . ? C46 C48 H48 120.0 . . ? C52 C48 C46 120.0 . . ? C52 C48 H48 120.0 . . ? C39 C52 S00P 123.3(18) . . ? C48 C52 S00P 116.7(18) . . ? C48 C52 C39 120.0 . . ? C94 C45 C27 120.4(8) . . ? C94 C45 C56 120.0 . . ? C56 C45 C27 119.6(8) . . ? C45 C94 H94 120.0 . . ? C45 C94 C68 120.0 . . ? C68 C94 H94 120.0 . . ? C94 C68 C95 119.4(8) . . ? C38 C68 C94 120.0 . . ? C38 C68 C95 120.3(8) . . ? C68 C38 S00S 119.5(11) . . ? C68 C38 C71 120.0 . . ? C71 C38 S00S 120.4(11) . . ? C38 C71 H71 120.0 . . ? C56 C71 C38 120.0 . . ? C56 C71 H71 120.0 . . ? C45 C56 H56 120.0 . . ? C71 C56 C45 120.0 . . ? C71 C56 H56 120.0 . . ? C92 C53 H53A 109.5 . . ? C92 C53 H53B 109.5 . . ? C92 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C17 C58 H58A 109.5 . . ? C17 C58 H58B 109.5 . . ? C17 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C72 C70 C108 120.0 . . ? C72 C70 C86 120.2(8) . . ? C108 C70 C86 119.8(8) . . ? C70 C72 H72 120.0 . . ? C70 C72 C88 120.0 . . ? C88 C72 H72 120.0 . . ? C72 C88 C79 120.8(8) . . ? C85 C88 C72 120.0 . . ? C85 C88 C79 119.2(8) . . ? C88 C85 H85 120.0 . . ? C88 C85 C82 120.0 . . ? C82 C85 H85 120.0 . . ? C85 C82 H82 120.0 . . ? C108 C82 C85 120.0 . . ? C108 C82 H82 120.0 . . ? C70 C108 S00T 124.5(14) . . ? C82 C108 S00T 115.5(14) . . ? C82 C108 C70 120.0 . . ? C88 C79 H79A 109.5 . . ? C88 C79 H79B 109.5 . . ? C88 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C39 C81 H81A 109.5 . . ? C39 C81 H81B 109.4 . . ? C39 C81 H81C 109.6 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.4 . . ? C70 C86 H86A 109.0 . . ? C70 C86 H86B 108.7 . . ? C70 C86 H86C 110.8 . . ? H86A C86 H86B 109.4 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C68 C95 H95A 109.5 . . ? C68 C95 H95B 109.5 . . ? C68 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C43 C104 H104 120.0 . . ? C43 C104 C106 120.0 . . ? C106 C104 H104 120.0 . . ? C104 C43 C113 119.5(8) . . ? C50 C43 C104 120.0 . . ? C50 C43 C113 120.4(8) . . ? C43 C50 H50 120.0 . . ? C43 C50 C66 120.0 . . ? C66 C50 H50 120.0 . . ? C50 C66 C112 120.5(8) . . ? C87 C66 C50 120.0 . . ? C87 C66 C112 119.5(8) . . ? C66 C87 S00Q 121.9(14) . . ? C106 C87 S00Q 118.0(14) . . ? C106 C87 C66 120.0 . . ? C104 C106 H106 120.0 . . ? C87 C106 C104 120.0 . . ? C87 C106 H106 120.0 . . ? C25 C111 H11A 109.5 . . ? C25 C111 H11B 109.9 . . ? C25 C111 H11C 109.0 . . ? H11A C111 H11B 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C66 C112 H11D 109.9 . . ? C66 C112 H11E 109.5 . . ? C66 C112 H11F 109.0 . . ? H11D C112 H11E 109.4 . . ? H11D C112 H11F 109.4 . . ? H11E C112 H11F 109.5 . . ? C43 C113 H11G 109.5 . . ? C43 C113 H11H 109.5 . . ? C43 C113 H11I 109.5 . . ? H11G C113 H11H 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I2 Ag6 2.9291(15) . ? I2 Ag7 2.8517(18) . ? I2 Ag13 2.9117(14) 2_656 ? I2 Ag18 2.8911(17) . ? I3 Ag2 2.8457(18) . ? I3 Ag3 2.9015(18) . ? I3 Ag5 2.8894(17) . ? I3 Ag10 2.9220(15) . ? I4 Ag8 2.968(2) . ? I4 Ag15 2.8846(16) 6_565 ? I4 Ag15 2.8847(16) . ? I4 Ag17 2.825(2) . ? I5 Ag8 2.8923(18) . ? I5 Ag11 2.880(2) . ? I5 Ag12 2.9232(13) . ? I5 Ag12 2.9232(13) 6_565 ? Ag1 Ag4 2.8892(13) . ? Ag1 Ag6 2.935(2) . ? Ag1 Ag8 2.821(2) . ? Ag1 Ag9 2.8794(15) 6_565 ? Ag1 Ag9 2.8794(15) . ? Ag1 Ag11 3.1060(19) . ? Ag1 Ag12 2.9030(13) . ? Ag1 Ag12 2.9028(13) 6_565 ? Ag1 Ag14 2.8825(14) . ? Ag1 Ag14 2.8824(14) 6_565 ? Ag1 Ag18 2.8304(16) . ? Ag1 Ag18 2.8303(16) 6_565 ? Ag2 Ag3 3.1437(16) . ? Ag2 Ag5 3.245(2) . ? Ag2 Ag9 3.1336(16) . ? Ag2 Ag12 2.8654(18) . ? Ag2 Ag15 2.853(2) . ? Ag2 S00R 2.504(5) . ? Ag2 S2 2.668(13) . ? Ag2 S00T 2.362(13) . ? Ag3 Ag7 2.8612(16) 2_656 ? Ag3 Ag9 2.8846(16) . ? Ag3 Ag10 2.8608(13) . ? Ag3 Ag13 2.9024(19) . ? Ag3 Ag14 2.8374(15) 2_656 ? Ag3 Ag15 2.8974(17) . ? Ag3 Cu3 2.756(5) . ? Ag3 Cu2 3.139(5) . ? Ag3 S20 2.614(9) . ? Ag3 S00S 2.741(10) . ? Ag4 Ag9 2.8810(10) 2_656 ? Ag4 Ag9 2.8810(10) 5_666 ? Ag4 Ag9 2.8809(10) . ? Ag4 Ag9 2.8810(10) 6_565 ? Ag4 Ag14 2.8831(11) . ? Ag4 Ag14 2.8832(11) 2_656 ? Ag4 Ag14 2.8832(11) 5_666 ? Ag4 Ag14 2.8832(11) 6_565 ? Ag4 Ag16 2.8838(17) 5_666 ? Ag4 Ag16 2.8838(17) . ? Ag5 Ag7 2.8491(19) . ? Ag5 Ag9 2.9227(17) . ? Ag5 Ag10 2.8659(11) . ? Ag5 Ag12 2.9367(15) . ? Ag5 Ag14 2.8146(15) . ? Ag5 Ag18 2.9003(16) . ? Ag5 Cu4 2.871(2) . ? Ag5 S6 2.73(5) . ? Ag5 S00P 2.75(4) . ? Ag6 Ag13 2.8614(16) 2_656 ? Ag6 Ag13 2.8614(16) 5_666 ? Ag6 Ag14 2.8111(16) . ? Ag6 Ag14 2.8111(16) 6_565 ? Ag6 Ag16 2.9169(19) 5_666 ? Ag6 Ag18 2.8657(15) 6_565 ? Ag6 Ag18 2.8657(15) . ? Ag7 Ag13 3.1608(18) 2_656 ? Ag7 Ag14 3.1522(17) . ? Ag7 Ag18 3.2363(17) . ? Ag7 S6 2.49(3) . ? Ag7 S00P 2.56(2) . ? Ag8 Ag9 2.9160(14) . ? Ag8 Ag9 2.9158(14) 6_565 ? Ag8 Ag12 2.8610(16) 6_565 ? Ag8 Ag12 2.8611(16) . ? Ag8 Ag15 2.8420(17) . ? Ag8 Ag15 2.8419(17) 6_565 ? Ag8 Ag16 2.8156(19) . ? Ag9 Ag10 2.8106(15) . ? Ag9 Ag12 2.8344(13) . ? Ag9 Ag14 2.8947(13) 2_656 ? Ag9 Ag14 2.8886(16) . ? Ag9 Ag15 2.8415(17) . ? Ag9 Ag16 2.8868(16) . ? Ag10 Ag14 2.9226(16) . ? Ag10 Ag14 2.9226(16) 2_656 ? Ag11 Ag12 3.1169(17) . ? Ag11 Ag12 3.1169(17) 6_565 ? Ag11 Ag18 2.8718(15) 6_565 ? Ag11 Ag18 2.8719(15) . ? Ag11 S00Q 2.515(4) . ? Ag11 S00Q 2.515(4) 6_565 ? Ag12 Ag18 2.9175(17) . ? Ag12 Cu4 2.997(2) . ? Ag12 S00R 2.604(4) . ? Ag13 Ag14 2.9021(17) 2_656 ? Ag13 Ag15 2.9007(15) . ? Ag13 Ag16 2.8357(18) . ? Ag13 Ag17 2.8562(19) . ? Ag13 Cu3 3.188(5) . ? Ag13 Cu2 2.717(4) . ? Ag13 S1 2.736(10) . ? Ag13 S00U 2.670(10) . ? Ag14 Ag16 2.8750(14) 5_666 ? Ag14 Ag18 2.9155(13) . ? Ag15 Ag16 2.8890(15) . ? Ag15 Ag17 3.174(2) . ? Ag15 Cu3 2.998(4) . ? Ag15 Cu2 2.797(4) . ? Ag15 S2 2.528(12) . ? Ag15 S00T 2.873(12) . ? Ag16 Ag17 3.149(3) . ? Ag17 S1 2.298(10) . ? Ag17 S00U 2.803(11) . ? Ag18 Cu4 2.855(2) . ? Ag18 S00Q 2.671(3) . ? Cu3 Cu2 0.895(5) . ? Cu3 S2 2.035(12) . ? Cu3 S20 1.927(9) . ? Cu3 S00S 2.334(11) . ? Cu3 S00T 2.310(12) . ? Cu3 S00U 2.304(13) . ? Cu4 S00Q 2.271(5) . ? Cu4 S00R 2.295(5) . ? Cu4 S6 2.30(4) . ? Cu4 S00P 2.21(4) . ? S00Q C107 1.703(16) . ? S00Q C87 1.84(2) . ? S00R C96 1.753(8) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C31 C89 1.463(9) . ? C80 H80 0.9500 . ? C80 C96 1.3900 . ? C80 C69 1.3900 . ? C96 C51 1.3900 . ? C51 C99 1.3900 . ? C51 C84 1.58(2) . ? C99 H99 0.9500 . ? C99 C89 1.3900 . ? C89 C69 1.3900 . ? C69 H69 0.9500 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? Cu2 S1 2.284(12) . ? Cu2 S2 2.304(12) . ? Cu2 S20 2.329(10) . ? S1 C62 1.781(13) . ? S2 C61 1.777(9) . ? S6 C16 1.793(10) . ? S20 C55 1.724(15) . ? P C1 1.76(3) . ? P C9 1.96(3) . ? P C47 1.69(3) . ? P C19 2.02(4) . ? C1 C83 1.362(12) . ? C1 C93 1.364(12) . ? C2 H2 0.9500 . ? C2 C36 1.367(12) . ? C2 C83 1.358(12) . ? C3 H3 0.9500 . ? C3 C21 1.363(12) . ? C3 C90 1.365(12) . ? C9 C91 1.3900 . ? C9 C30 1.3900 . ? C91 H91 0.9500 . ? C91 C10 1.3900 . ? C10 H10 0.9500 . ? C10 C12 1.3900 . ? C12 H12 0.9500 . ? C12 C8 1.3900 . ? C8 H8 0.9500 . ? C8 C30 1.3900 . ? C30 H30 0.9500 . ? C11 H11 0.9500 . ? C11 C5 1.3900 . ? C11 C7 1.3900 . ? C5 H5 0.9500 . ? C5 C47 1.3900 . ? C47 C101 1.3900 . ? C101 H101 0.9500 . ? C101 C13 1.3900 . ? C13 H13 0.9500 . ? C13 C7 1.3900 . ? C7 H7 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 C76 1.446(10) . ? C16 C97 1.3900 . ? C16 C54 1.3900 . ? C97 H97 0.9500 . ? C97 C6 1.3900 . ? C6 H6 0.9500 . ? C6 C37 1.3900 . ? C37 C4 1.3900 . ? C37 C28 1.454(10) . ? C4 H4 0.9500 . ? C4 C54 1.3900 . ? C54 C35 1.452(10) . ? C19 C21 1.367(12) . ? C19 C26 1.369(12) . ? C20 H20 0.9500 . ? C20 C26 1.364(12) . ? C20 C90 1.368(12) . ? C21 H21 0.9500 . ? C23 H23 0.9500 . ? C23 C32 1.3900 . ? C23 C44 1.3900 . ? C32 C107 1.3900 . ? C32 C57 1.51(4) . ? C107 C34 1.3900 . ? C34 H34 0.9500 . ? C34 C22 1.3900 . ? C22 H22 0.9500 . ? C22 C44 1.3900 . ? C44 C59 1.58(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C24 C41 1.461(10) . ? C26 H26 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36 0.9500 . ? C36 C98 1.365(12) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C40 C114 1.454(7) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60 0.9500 . ? C60 C67 1.3900 . ? C60 C74 1.3900 . ? C67 C62 1.3900 . ? C67 C64 1.439(10) . ? C62 C73 1.3900 . ? C73 H73 0.9500 . ? C73 C78 1.3900 . ? C78 H78 0.9500 . ? C78 C74 1.3900 . ? C74 C77 1.456(10) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C75 C63 1.449(10) . ? C76 C100 1.3900 . ? C76 C105 1.3900 . ? C100 H100 0.9500 . ? C100 C42 1.3900 . ? C42 H42 0.9500 . ? C42 C61 1.3900 . ? C61 C63 1.3900 . ? C63 C105 1.3900 . ? C105 H105 0.9500 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C83 H83 0.9500 . ? C90 H90 0.9500 . ? C93 H93 0.9500 . ? C93 C98 1.368(12) . ? C98 H98 0.9500 . ? C114 C103 1.3900 . ? C114 C102 1.3900 . ? C103 H103 0.9500 . ? C103 C18 1.3900 . ? C18 H18 0.9500 . ? C18 C55 1.3900 . ? C55 C41 1.3900 . ? C41 C102 1.3900 . ? C102 H102 0.9500 . ? S00P C52 1.81(3) . ? S00S C38 1.695(19) . ? S00T C108 1.778(19) . ? S00U C65 1.730(17) . ? C25 C33 1.3900 . ? C25 C110 1.3900 . ? C25 C111 1.459(10) . ? C33 H33 0.9500 . ? C33 C92 1.3900 . ? C92 C65 1.3900 . ? C92 C53 1.456(10) . ? C65 C109 1.3900 . ? C109 H109 0.9500 . ? C109 C110 1.3900 . ? C110 H110 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C27 C45 1.454(10) . ? C39 C15 1.3900 . ? C39 C52 1.3900 . ? C39 C81 1.447(10) . ? C15 H15 0.9500 . ? C15 C17 1.3900 . ? C17 C46 1.3900 . ? C17 C58 1.457(10) . ? C46 H46 0.9500 . ? C46 C48 1.3900 . ? C48 H48 0.9500 . ? C48 C52 1.3900 . ? C45 C94 1.3900 . ? C45 C56 1.3900 . ? C94 H94 0.9500 . ? C94 C68 1.3900 . ? C68 C38 1.3900 . ? C68 C95 1.454(10) . ? C38 C71 1.3900 . ? C71 H71 0.9500 . ? C71 C56 1.3900 . ? C56 H56 0.9500 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C70 C72 1.3900 . ? C70 C108 1.3900 . ? C70 C86 1.449(10) . ? C72 H72 0.9500 . ? C72 C88 1.3900 . ? C88 C85 1.3900 . ? C88 C79 1.462(10) . ? C85 H85 0.9500 . ? C85 C82 1.3900 . ? C82 H82 0.9500 . ? C82 C108 1.3900 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C81 H81A 0.9799 . ? C81 H81B 0.9804 . ? C81 H81C 0.9802 . ? C86 H86A 0.9803 . ? C86 H86B 0.9802 . ? C86 H86C 0.9798 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C104 H104 0.9500 . ? C104 C43 1.3900 . ? C104 C106 1.3900 . ? C43 C50 1.3900 . ? C43 C113 1.452(10) . ? C50 H50 0.9500 . ? C50 C66 1.3900 . ? C66 C87 1.3900 . ? C66 C112 1.455(10) . ? C87 C106 1.3900 . ? C106 H106 0.9500 . ? C111 H11A 0.9804 . ? C111 H11B 0.9794 . ? C111 H11C 0.9800 . ? C112 H11D 0.9802 . ? C112 H11E 0.9799 . ? C112 H11F 0.9800 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag2 S00R C96 C80 117.7(5) . . . . ? Ag2 S00R C96 C51 -64.6(7) . . . . ? Ag2 S2 C61 C42 -3.2(10) . . . . ? Ag2 S2 C61 C63 176.9(9) . . . . ? Ag2 S00T C108 C70 -178.7(11) . . . . ? Ag2 S00T C108 C82 4.7(13) . . . . ? Ag3 Cu3 Cu2 Ag13 -15.5(5) . . . . ? Ag3 Cu3 Cu2 Ag15 47.2(3) . . . . ? Ag3 Cu3 Cu2 S2 97.7(5) . . . . ? Ag3 Cu3 Cu2 S20 -68.1(4) . . . . ? Ag3 S20 C55 C18 -47.2(10) . . . . ? Ag3 S20 C55 C41 141.5(9) . . . . ? Ag3 S00S C38 C68 -119.9(11) . . . . ? Ag3 S00S C38 C71 64.0(13) . . . . ? Ag5 S6 C16 C97 -67.7(17) . . . . ? Ag5 S6 C16 C54 107.4(14) . . . . ? Ag5 S00P C52 C39 -136.6(13) . . . . ? Ag5 S00P C52 C48 44.1(14) . . . . ? Ag7 S6 C16 C97 -3(3) . . . . ? Ag7 S6 C16 C54 172.4(13) . . . . ? Ag7 S00P C52 C39 -61(2) . . . . ? Ag7 S00P C52 C48 119(2) . . . . ? Ag11 S00Q C107 C32 -69.6(11) . . . . ? Ag11 S00Q C107 C34 114.5(10) . . . . ? Ag11 S00Q C87 C66 -174.8(10) . . . . ? Ag11 S00Q C87 C106 3.3(12) . . . . ? Ag12 S00R C96 C80 40.8(7) . . . . ? Ag12 S00R C96 C51 -141.5(5) . . . . ? Ag13 Cu3 Cu2 Ag3 15.5(5) . . . . ? Ag13 Cu3 Cu2 Ag15 62.7(3) . . . . ? Ag13 Cu3 Cu2 S2 113.2(4) . . . . ? Ag13 Cu3 Cu2 S20 -52.6(5) . . . . ? Ag13 S1 C62 C67 -109.6(10) . . . . ? Ag13 S1 C62 C73 70.5(10) . . . . ? Ag13 S00U C65 C92 128.5(10) . . . . ? Ag13 S00U C65 C109 -53.5(10) . . . . ? Ag15 Cu3 Cu2 Ag3 -47.2(3) . . . . ? Ag15 Cu3 Cu2 Ag13 -62.7(3) . . . . ? Ag15 Cu3 Cu2 S2 50.5(4) . . . . ? Ag15 Cu3 Cu2 S20 -115.4(4) . . . . ? Ag15 S2 C61 C42 66.6(10) . . . . ? Ag15 S2 C61 C63 -113.3(10) . . . . ? Ag15 S00T C108 C70 -113.8(12) . . . . ? Ag15 S00T C108 C82 69.7(11) . . . . ? Ag17 S1 C62 C67 -178.9(8) . . . . ? Ag17 S1 C62 C73 1.3(13) . . . . ? Ag17 S00U C65 C92 60.4(13) . . . . ? Ag17 S00U C65 C109 -121.6(8) . . . . ? Ag18 S00Q C107 C32 -146.6(9) . . . . ? Ag18 S00Q C107 C34 37.4(13) . . . . ? Ag18 S00Q C87 C66 117.5(11) . . . . ? Ag18 S00Q C87 C106 -64.3(11) . . . . ? Cu3 S2 C61 C42 158.7(13) . . . . ? Cu3 S2 C61 C63 -21.2(14) . . . . ? Cu3 S20 C55 C18 26.8(10) . . . . ? Cu3 S20 C55 C41 -144.5(9) . . . . ? Cu3 S00S C38 C68 -54.3(16) . . . . ? Cu3 S00S C38 C71 129.5(12) . . . . ? Cu3 S00T C108 C70 -46.1(18) . . . . ? Cu3 S00T C108 C82 137.3(11) . . . . ? Cu3 S00U C65 C92 -144.5(9) . . . . ? Cu3 S00U C65 C109 33.5(11) . . . . ? Cu4 S00Q C107 C32 131.0(9) . . . . ? Cu4 S00Q C107 C34 -44.9(13) . . . . ? Cu4 S00Q C87 C66 47.3(13) . . . . ? Cu4 S00Q C87 C106 -134.6(9) . . . . ? Cu4 S00R C96 C80 -43.5(7) . . . . ? Cu4 S00R C96 C51 134.2(5) . . . . ? Cu4 S6 C16 C97 -133.5(13) . . . . ? Cu4 S6 C16 C54 42(3) . . . . ? Cu4 S00P C52 C39 146.7(15) . . . . ? Cu4 S00P C52 C48 -32.7(16) . . . . ? S00Q C107 C34 C22 175.9(15) . . . . ? S00Q C87 C106 C104 -178.2(15) . . . . ? S00R C96 C51 C99 -177.7(8) . . . . ? S00R C96 C51 C84 2.8(10) . . . . ? C31 C89 C69 C80 179.2(7) . . . . ? C80 C96 C51 C99 0.0 . . . . ? C80 C96 C51 C84 -179.5(6) . . . . ? C96 C80 C69 C89 0.0 . . . . ? C96 C51 C99 C89 0.0 . . . . ? C51 C99 C89 C31 -179.2(7) . . . . ? C51 C99 C89 C69 0.0 . . . . ? C99 C89 C69 C80 0.0 . . . . ? C69 C80 C96 S00R 177.7(8) . . . . ? C69 C80 C96 C51 0.0 . . . . ? C84 C51 C99 C89 179.5(6) . . . . ? Cu2 S1 C62 C67 -46.5(14) . . . . ? Cu2 S1 C62 C73 133.6(9) . . . . ? Cu2 S2 C61 C42 141.6(11) . . . . ? Cu2 S2 C61 C63 -38.3(11) . . . . ? Cu2 S20 C55 C18 36.2(12) . . . . ? Cu2 S20 C55 C41 -135.1(9) . . . . ? S1 C62 C73 C78 179.8(15) . . . . ? S2 Cu3 Cu2 Ag3 -97.7(5) . . . . ? S2 Cu3 Cu2 Ag13 -113.2(4) . . . . ? S2 Cu3 Cu2 Ag15 -50.5(4) . . . . ? S2 Cu3 Cu2 S20 -165.9(6) . . . . ? S2 C61 C63 C75 -0.4(6) . . . . ? S2 C61 C63 C105 179.9(4) . . . . ? S6 C16 C97 C6 175(2) . . . . ? S6 C16 C54 C4 -175(2) . . . . ? S6 C16 C54 C35 6(2) . . . . ? S20 Cu3 Cu2 Ag3 68.1(4) . . . . ? S20 Cu3 Cu2 Ag13 52.6(5) . . . . ? S20 Cu3 Cu2 Ag15 115.4(4) . . . . ? S20 Cu3 Cu2 S2 165.9(6) . . . . ? S20 C55 C41 C24 -6.9(17) . . . . ? S20 C55 C41 C102 171.5(13) . . . . ? P C1 C83 C2 179.8(13) . . . . ? P C1 C93 C98 179.2(18) . . . . ? P C9 C91 C10 171(2) . . . . ? P C9 C30 C8 -171(2) . . . . ? P C47 C101 C13 176(4) . . . . ? P C19 C21 C3 -179.7(10) . . . . ? P C19 C26 C20 180.0(11) . . . . ? C1 P C47 C5 -65(3) . . . . ? C1 P C47 C101 118(2) . . . . ? C1 C93 C98 C36 1(3) . . . . ? C2 C36 C98 C93 -1(3) . . . . ? C9 P C1 C83 -32(2) . . . . ? C9 P C1 C93 148(2) . . . . ? C9 P C47 C5 175(2) . . . . ? C9 P C47 C101 -2(3) . . . . ? C9 C91 C10 C12 0.0 . . . . ? C91 C9 C30 C8 0.0 . . . . ? C91 C10 C12 C8 0.0 . . . . ? C10 C12 C8 C30 0.0 . . . . ? C12 C8 C30 C9 0.0 . . . . ? C30 C9 C91 C10 0.0 . . . . ? C11 C5 C47 P -176(3) . . . . ? C11 C5 C47 C101 0.0 . . . . ? C5 C11 C7 C13 0.0 . . . . ? C5 C47 C101 C13 0.0 . . . . ? C47 P C1 C83 -155(3) . . . . ? C47 P C1 C93 25(3) . . . . ? C47 C101 C13 C7 0.0 . . . . ? C101 C13 C7 C11 0.0 . . . . ? C7 C11 C5 C47 0.0 . . . . ? C14 C76 C100 C42 -179.7(6) . . . . ? C14 C76 C105 C63 179.7(6) . . . . ? C16 C97 C6 C37 0.0 . . . . ? C97 C16 C54 C4 0.0 . . . . ? C97 C16 C54 C35 -179.2(9) . . . . ? C97 C6 C37 C4 0.0 . . . . ? C97 C6 C37 C28 -179.9(9) . . . . ? C6 C37 C4 C54 0.0 . . . . ? C37 C4 C54 C16 0.0 . . . . ? C37 C4 C54 C35 179.2(9) . . . . ? C54 C16 C97 C6 0.0 . . . . ? C19 P C1 C83 88(2) . . . . ? C19 P C1 C93 -93(2) . . . . ? C19 P C47 C5 55(2) . . . . ? C19 P C47 C101 -121(2) . . . . ? C21 C3 C90 C20 1(2) . . . . ? C21 C19 C26 C20 0(2) . . . . ? C23 C32 C107 S00Q -176.0(14) . . . . ? C23 C32 C107 C34 0.0 . . . . ? C32 C23 C44 C22 0.0 . . . . ? C32 C23 C44 C59 -179(2) . . . . ? C32 C107 C34 C22 0.0 . . . . ? C107 C34 C22 C44 0.0 . . . . ? C34 C22 C44 C23 0.0 . . . . ? C34 C22 C44 C59 179(2) . . . . ? C44 C23 C32 C107 0.0 . . . . ? C44 C23 C32 C57 -178(2) . . . . ? C24 C41 C102 C114 178.5(15) . . . . ? C26 C19 C21 C3 0(2) . . . . ? C26 C20 C90 C3 -1(2) . . . . ? C28 C37 C4 C54 179.9(9) . . . . ? C36 C2 C83 C1 1(3) . . . . ? C40 C114 C103 C18 -179.7(15) . . . . ? C40 C114 C102 C41 179.7(15) . . . . ? C57 C32 C107 S00Q 2(2) . . . . ? C57 C32 C107 C34 178(2) . . . . ? C60 C67 C62 S1 -179.8(14) . . . . ? C60 C67 C62 C73 0.0 . . . . ? C67 C60 C74 C78 0.0 . . . . ? C67 C60 C74 C77 178.8(15) . . . . ? C67 C62 C73 C78 0.0 . . . . ? C62 C73 C78 C74 0.0 . . . . ? C73 C78 C74 C60 0.0 . . . . ? C73 C78 C74 C77 -178.8(15) . . . . ? C74 C60 C67 C62 0.0 . . . . ? C74 C60 C67 C64 177.6(19) . . . . ? C64 C67 C62 S1 2.5(19) . . . . ? C64 C67 C62 C73 -177.6(19) . . . . ? C75 C63 C105 C76 -179.7(7) . . . . ? C76 C100 C42 C61 0.0 . . . . ? C100 C76 C105 C63 0.0 . . . . ? C100 C42 C61 S2 -179.9(4) . . . . ? C100 C42 C61 C63 0.0 . . . . ? C42 C61 C63 C75 179.7(7) . . . . ? C42 C61 C63 C105 0.0 . . . . ? C61 C63 C105 C76 0.0 . . . . ? C105 C76 C100 C42 0.0 . . . . ? C83 C1 C93 C98 -1(3) . . . . ? C83 C2 C36 C98 0(2) . . . . ? C90 C3 C21 C19 -1(2) . . . . ? C90 C20 C26 C19 0(2) . . . . ? C93 C1 C83 C2 0(3) . . . . ? C114 C103 C18 C55 0.0 . . . . ? C103 C114 C102 C41 0.0 . . . . ? C103 C18 C55 S20 -171.1(14) . . . . ? C103 C18 C55 C41 0.0 . . . . ? C18 C55 C41 C24 -178.5(15) . . . . ? C18 C55 C41 C102 0.0 . . . . ? C55 C41 C102 C114 0.0 . . . . ? C102 C114 C103 C18 0.0 . . . . ? S00S C38 C71 C56 176.1(17) . . . . ? S00U C65 C109 C110 -178.0(14) . . . . ? C25 C33 C92 C65 0.0 . . . . ? C25 C33 C92 C53 -179.8(8) . . . . ? C33 C25 C110 C109 0.0 . . . . ? C33 C92 C65 S00U 178.0(14) . . . . ? C33 C92 C65 C109 0.0 . . . . ? C92 C65 C109 C110 0.0 . . . . ? C65 C109 C110 C25 0.0 . . . . ? C110 C25 C33 C92 0.0 . . . . ? C27 C45 C94 C68 -179.5(7) . . . . ? C27 C45 C56 C71 179.5(7) . . . . ? C39 C15 C17 C46 0.0 . . . . ? C39 C15 C17 C58 178(3) . . . . ? C15 C39 C52 S00P -179.3(7) . . . . ? C15 C39 C52 C48 0.0 . . . . ? C15 C17 C46 C48 0.0 . . . . ? C17 C46 C48 C52 0.0 . . . . ? C46 C48 C52 S00P 179.4(6) . . . . ? C46 C48 C52 C39 0.0 . . . . ? C52 C39 C15 C17 0.0 . . . . ? C45 C94 C68 C38 0.0 . . . . ? C45 C94 C68 C95 174(3) . . . . ? C94 C45 C56 C71 0.0 . . . . ? C94 C68 C38 S00S -176.1(17) . . . . ? C94 C68 C38 C71 0.0 . . . . ? C68 C38 C71 C56 0.0 . . . . ? C38 C71 C56 C45 0.0 . . . . ? C56 C45 C94 C68 0.0 . . . . ? C53 C92 C65 S00U -2.3(15) . . . . ? C53 C92 C65 C109 179.8(8) . . . . ? C58 C17 C46 C48 -178(3) . . . . ? C70 C72 C88 C85 0.0 . . . . ? C70 C72 C88 C79 179.4(8) . . . . ? C72 C70 C108 S00T -176.4(16) . . . . ? C72 C70 C108 C82 0.0 . . . . ? C72 C88 C85 C82 0.0 . . . . ? C88 C85 C82 C108 0.0 . . . . ? C85 C82 C108 S00T 176.7(15) . . . . ? C85 C82 C108 C70 0.0 . . . . ? C108 C70 C72 C88 0.0 . . . . ? C79 C88 C85 C82 -179.4(8) . . . . ? C81 C39 C15 C17 178.9(19) . . . . ? C81 C39 C52 S00P 2(2) . . . . ? C81 C39 C52 C48 -178.8(19) . . . . ? C86 C70 C72 C88 -178(2) . . . . ? C86 C70 C108 S00T 2(2) . . . . ? C86 C70 C108 C82 178(2) . . . . ? C95 C68 C38 S00S 10(3) . . . . ? C95 C68 C38 C71 -174(3) . . . . ? C104 C43 C50 C66 0.0 . . . . ? C43 C104 C106 C87 0.0 . . . . ? C43 C50 C66 C87 0.0 . . . . ? C43 C50 C66 C112 179(2) . . . . ? C50 C66 C87 S00Q 178.1(16) . . . . ? C50 C66 C87 C106 0.0 . . . . ? C66 C87 C106 C104 0.0 . . . . ? C106 C104 C43 C50 0.0 . . . . ? C106 C104 C43 C113 -178(2) . . . . ? C111 C25 C33 C92 179.8(11) . . . . ? C111 C25 C110 C109 -179.8(11) . . . . ? C112 C66 C87 S00Q -1(2) . . . . ? C112 C66 C87 C106 -179(2) . . . . ? C113 C43 C50 C66 178(2) . . . . ? 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 0.117 0.500 0.814 73.8 26.3 '0.5 C6H14' 2 0.132 0.500 0.185 121.9 21.6 '0.44 C6H14' 3 0.216 0.500 0.605 195.9 49.0 '1.2 CH2Cl2' 4 0.284 0.000 0.395 195.9 47.2 '1.2 CH2Cl2' 5 0.197 0.171 0.176 22.1 0.3 ? 6 0.197 0.829 0.176 22.1 0.3 ? 7 0.303 0.329 0.824 22.1 0.7 ? 8 0.303 0.671 0.824 22.1 0.7 ? 9 0.368 0.000 0.815 121.9 22.7 '0.44 C6H14' 10 0.383 0.000 0.186 73.8 29.8 '0.5 C6H14' 11 0.617 0.000 0.814 73.8 26.3 '0.5 C6H14' 12 0.632 0.000 0.185 121.9 21.6 '0.44 C6H14' 13 0.716 0.000 0.605 195.9 49.0 '1.2 CH2Cl2' 14 0.784 0.500 0.395 195.9 47.2 '1.2 CH2Cl2' 15 0.697 0.329 0.176 22.1 0.3 ? 16 0.697 0.671 0.176 22.1 0.3 ? 17 0.803 0.171 0.824 22.1 0.7 ? 18 0.803 0.829 0.824 22.1 0.7 ? 19 0.868 0.500 0.815 121.9 22.7 '0.44 C6H14' 20 0.883 0.500 0.186 73.8 29.8 '0.5 C6H14'