#------------------------------------------------------------------------------ #$Date: 2020-04-23 02:03:02 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240377.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_7240377 loop_ _publ_author_name 'Yang, Peng' 'Alshankiti, Buthainah' 'Khashab, Niveen M.' _publ_section_title ; Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00397B _journal_year 2020 _chemical_absolute_configuration unk _chemical_formula_moiety 'C96 H112 Mo20 Na23 O209.5 P8, H2 O' _chemical_formula_sum 'C96 H114 Mo20 Na23 O210.5 P8' _chemical_formula_weight 7331.19 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2019-07-12 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-12 deposited with the CCDC. 2020-04-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.424(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 44.727(3) _cell_length_b 17.6015(10) _cell_length_c 32.7474(18) _cell_measurement_reflns_used 9978 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.31 _cell_measurement_theta_min 2.57 _cell_volume 25758(3) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 119.95 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0588 _diffrn_reflns_av_unetI/netI 0.0265 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 52 _diffrn_reflns_limit_h_min -53 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 423375 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.867 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.149 _exptl_absorpt_correction_T_max 0.5633 _exptl_absorpt_correction_T_min 0.4539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1061 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.8058. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.890 _exptl_crystal_description block _exptl_crystal_F_000 14348 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _refine_diff_density_max 2.273 _refine_diff_density_min -1.476 _refine_diff_density_rms 0.181 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.06(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 3236 _refine_ls_number_reflns 45126 _refine_ls_number_restraints 16927 _refine_ls_restrained_S_all 0.929 _refine_ls_R_factor_all 0.0530 _refine_ls_R_factor_gt 0.0524 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+419.5275P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1406 _refine_ls_wR_factor_ref 0.1412 _reflns_Friedel_coverage 0.932 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 44587 _reflns_number_total 45126 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00397b2.cif _cod_data_source_block 1_a_CCDC2 _cod_original_formula_sum 'C96 H114 Mo20 Na23 O210.50 P8' _cod_database_code 7240377 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.786 _shelx_estimated_absorpt_t_min 0.762 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.94(3) 0.06(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H,H) groups 3. Uiso/Uaniso restraints and constraints O1 \\sim O1W \\sim O2 \\sim O2W \\sim O3 \\sim O3W \\sim O4 \\sim O4W \\sim O5 \\sim O5W \\sim O6 \\sim O6W \\sim O7 \\sim O7W \\sim O8 \\sim O8W \\sim O9 \\sim O9W \\sim O10 \\sim O10W \\sim O11 \\sim O11W \\sim O12 \\sim O12W \\sim O13 \\sim O13W \\sim O14 \\sim O14W \\sim O15 \\sim O15W \\sim O16 \\sim O16W \\sim O17 \\sim O17W \\sim O18 \\sim O18W \\sim O19 \\sim O19W \\sim O20 \\sim O20W \\sim O21 \\sim O21W \\sim O22 \\sim O22W \\sim O23 \\sim O23W \\sim O24 \\sim O24W \\sim O25 \\sim O25W \\sim O26 \\sim O26W \\sim O27 \\sim O27W \\sim O28 \\sim O28W \\sim O29 \\sim O29W \\sim O30 \\sim O30W \\sim O31 \\sim O31W \\sim O32 \\sim O32W \\sim O33 \\sim O33W \\sim O34 \\sim O34W \\sim O35 \\sim O35W \\sim O36 \\sim O36W \\sim O37 \\sim O38 \\sim O40W \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim O50 \\sim O51 \\sim O52 \\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim O58 \\sim O59 \\sim O60 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim O66 \\sim O67 \\sim O68 \\sim O69 \\sim O70 \\sim O71 \\sim O72 \\sim O73 \\sim O74 \\sim O75 \\sim O76 \\sim O77 \\sim O78 \\sim O79 \\sim O80 \\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O85 \\sim O86 \\sim O87 \\sim O88 \\sim O89 \\sim O90 \\sim O91 \\sim O92 \\sim O93 \\sim O94 \\sim O95 \\sim O96 \\sim O97 \\sim O98 \\sim O99 \\sim O100 \\sim O101 \\sim O102 \\sim O103 \\sim O104 \\sim O105 \\sim O106 \\sim O107 \\sim O108 \\sim O109 \\sim O110 \\sim O111 \\sim O112 \\sim O113 \\sim O114 \\sim O115 \\sim O116 \\sim O117 \\sim O118 \\sim O119 \\sim O120 \\sim O121 \\sim O122 \\sim O123 \\sim O124 \\sim O125 \\sim O126 \\sim O127 \\sim O128 \\sim O129 \\sim O130 \\sim O131 \\sim O132 \\sim O133 \\sim O134 \\sim O136 \\sim O137 \\sim O138 \\sim O139 \\sim O140 \\sim O141 \\sim O142 \\sim O143 \\sim O144 \\sim O145 \\sim O146 \\sim O147 \\sim O148 \\sim O149 \\sim O150 \\sim O151 \\sim O152 \\sim O153 \\sim O154 \\sim O155 \\sim O156 \\sim O157 \\sim O158 \\sim O159 \\sim O160 \\sim O161 \\sim O162 \\sim O163 \\sim O164 \\sim O165 \\sim O166 \\sim O167 \\sim O168 \\sim O169 \\sim O170 \\sim O171 \\sim O172 \\sim O37W \\sim O38W \\sim O39W \\sim O135 \\sim P1 \\sim P2 \\sim P3 \\sim P4 \\sim P5 \\sim P6 \\sim P7 \\sim P8: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Na1 \\sim Na2 \\sim Na3 \\sim Na4 \\sim Na5 \\sim Na6 \\sim Na7 \\sim Na8 \\sim Na9 \\sim Na10 \\sim Na11 \\sim Na12 \\sim Na13 \\sim Na14 \\sim Na15 \\sim Na16 \\sim Na17 \\sim Na18 \\sim Na19 \\sim Na20 \\sim Na21 \\sim Na22 \\sim Na23: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 O170 \\sim C95 \\sim C94 \\sim O134 \\sim C45 \\sim C46 \\sim C39 \\sim C86 \\sim O133 \\sim C40 \\sim O167 \\sim C87 \\sim C44 \\sim C41 \\sim C43 \\sim C42 \\sim O164 \\sim O161 \\sim O160 \\sim C80 \\sim C81 \\sim O162 \\sim C84 \\sim C85 \\sim O163 \\sim C83 \\sim C82 \\sim O159 \\sim O158 \\sim C93 \\sim O157 \\sim O156 \\sim C89 \\sim C88 \\sim C91 \\sim O171 \\sim C90 \\sim C78 \\sim O153 \\sim O155 \\sim C76 \\sim O154 \\sim C77 \\sim C75 \\sim C79 \\sim O150 \\sim C73 \\sim C74 \\sim O151 \\sim O149 \\sim O147 \\sim O148 \\sim C67 \\sim O146 \\sim C65 \\sim C33 \\sim C32 \\sim C68 \\sim O145 \\sim O144 \\sim O140 \\sim O135 \\sim C69 \\sim C35 \\sim O143 \\sim C64 \\sim C34 \\sim C38 \\sim O141 \\sim C36 \\sim O139 \\sim C37 \\sim O136 \\sim C71 \\sim C72 \\sim C70 \\sim C92 \\sim O138 \\sim O137 \\sim O132 \\sim O131 \\sim O130 \\sim O165 \\sim O142 \\sim O152: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 O119 \\sim O118 \\sim C22 \\sim C53 \\sim C19 \\sim O120 \\sim C20 \\sim O117 \\sim C21 \\sim O115 \\sim C23 \\sim C24 \\sim O112 \\sim C25 \\sim C26 \\sim C27 \\sim O114 \\sim O110 \\sim C28 \\sim C30 \\sim C31 \\sim O107 \\sim C29 \\sim O109 \\sim O106 \\sim C15 \\sim C50 \\sim O108 \\sim O105 \\sim C49 \\sim O101 \\sim C48 \\sim C18 \\sim C17 \\sim O102 \\sim O104 \\sim C47 \\sim O103 \\sim O100 \\sim C59 \\sim C57 \\sim C58 \\sim O172 \\sim C60 \\sim O169 \\sim C61 \\sim C14 \\sim O99 \\sim O168 \\sim O98 \\sim C13 \\sim C63 \\sim O96 \\sim O95 \\sim C62 \\sim C11 \\sim C12 \\sim O94 \\sim O93 \\sim C10 \\sim O97 \\sim C3 \\sim C4 \\sim O126 \\sim C9 \\sim C2 \\sim O128 \\sim C1 \\sim C5 \\sim O127 \\sim O129 \\sim O123 \\sim C6 \\sim C7 \\sim O124 \\sim C55 \\sim O121 \\sim C54 \\sim O122 \\sim C56 \\sim C8 \\sim O125 \\sim C52 \\sim O116 \\sim C51 \\sim O111 \\sim C16: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Na22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 4. Others Fixed Sof: O25W(0.5) O38W(0.5) O39W(0.5) 5.a Free rotating group: O37W(H37A,H37B) 5.b Ternary CH refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C53(H53), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96) 5.c Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C12(H12A,H12B), C31(H31A,H31B), C42(H42A,H42B), C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C58(H58A,H58B), C68(H68A,H68B), C69(H69A,H69B), C72(H72A,H72B), C79(H79A,H79B), C85(H85A,H85B), C89(H89A, H89B), C95(H95A,H95B) ; _shelx_res_file ; TITL 1 in C2 New: C2 1_a.res created by SHELXL-2018/1 at 14:11:53 on 12-Jul-2019 CELL 0.71073 44.727 17.6015 32.7474 90 92.424 90 ZERR 4 0.003 0.001 0.0018 0 0.002 0 LATT -7 SYMM -X,+Y,-Z SFAC C H Mo Na O P UNIT 384 456 80 92 842 32 SIMU 0.01 0.02 5 $O $P SIMU 0.01 0.02 5 $C SIMU 0.01 0.02 5 $Na SIMU 0.01 0.02 5 O170 C95 C94 O134 C45 C46 C39 C86 O133 C40 O167 C87 C44 = C41 C43 C42 O164 O161 O160 C80 C81 O162 C84 C85 O163 C83 C82 O159 O158 C93 = O157 O156 C89 C88 C91 O171 C90 C78 O153 O155 C76 O154 C77 C75 C79 O150 C73 = C74 O151 O149 O147 O148 C67 O146 C65 C33 C32 C68 O145 O144 O140 O135 C69 = C35 O143 C64 C34 C38 O141 C36 O139 C37 O136 C71 C72 C70 C92 O138 O137 O132 = O131 O130 O165 O142 O152 SIMU 0.01 0.02 5 O119 O118 C22 C53 C19 O120 C20 O117 C21 O115 C23 C24 O112 = C25 C26 C27 O114 O110 C28 C30 C31 O107 C29 O109 O106 C15 C50 O108 O105 C49 = O101 C48 C18 C17 O102 O104 C47 O103 O100 C59 C57 C58 O172 C60 O169 C61 C14 = O99 O168 O98 C13 C63 O96 O95 C62 C11 C12 O94 O93 C10 O97 C3 C4 O126 C9 C2 = O128 C1 C5 O127 O129 O123 C6 C7 O124 C55 O121 C54 O122 C56 C8 O125 C52 O116 = C51 O111 C16 ISOR 0.001 0.002 Na22 ISOR 0.001 0.002 C25 L.S. 15 PLAN 20 SIZE 0.22 0.24 0.25 TEMP -153.2 FREE Na21 C7 FREE C1 Na21 FREE C38 Na21 bloc 1 ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 50 OMIT 2 0 8 OMIT 2 4 8 OMIT 3 1 8 OMIT -4 -2 8 OMIT -6 -2 4 OMIT -6 2 4 OMIT -8 0 4 OMIT 10 0 0 OMIT -18 0 8 OMIT -2 -2 8 OMIT -2 2 8 OMIT -3 1 8 OMIT -3 -1 8 OMIT -1 3 4 OMIT -1 -3 4 OMIT -1 -5 4 OMIT -9 -3 4 OMIT -9 3 4 OMIT -1 5 4 OMIT 6 0 7 OMIT -42 0 10 REM REM REM WGHT 0.085200 419.527466 BASF 0.05792 FVAR 0.08089 MO1 3 -0.237312 0.772027 -0.388344 11.00000 0.01146 0.00869 = 0.01553 0.00074 0.00195 0.00000 MO2 3 -0.249157 0.963419 -0.390812 11.00000 0.00754 0.00931 = 0.03120 0.00436 0.00284 -0.00043 MO3 3 -0.283311 0.414322 -0.367990 11.00000 0.00939 0.00779 = 0.02203 -0.00063 0.00502 0.00010 MO4 3 -0.257231 1.455580 -0.110276 11.00000 0.01386 0.01046 = 0.02902 -0.00340 0.00426 -0.00093 MO5 3 -0.303053 0.679918 -0.391582 11.00000 0.01787 0.00971 = 0.02541 -0.00385 0.00570 -0.00443 MO6 3 -0.288235 1.000400 -0.137286 11.00000 0.01520 0.00920 = 0.02297 -0.00193 0.00056 0.00243 MO7 3 -0.323205 0.992208 -0.385806 11.00000 0.00649 0.01204 = 0.02871 -0.00321 0.00208 0.00015 MO8 3 -0.161788 0.389941 -0.359459 11.00000 0.00968 0.01698 = 0.01709 0.00045 0.00121 -0.00356 MO9 3 -0.218914 0.513177 -0.366195 11.00000 0.01360 0.00725 = 0.01657 -0.00142 0.00237 -0.00258 MO10 3 -0.221771 0.908579 -0.134849 11.00000 0.01311 0.00841 = 0.02958 -0.00043 0.00373 0.00083 MO11 3 -0.358562 0.825227 -0.368610 11.00000 0.01265 0.01644 = 0.02273 -0.00539 0.00444 -0.00558 MO12 3 -0.180912 1.475336 -0.109605 11.00000 0.01921 0.01702 = 0.02810 0.00596 0.00868 0.00129 MO13 3 -0.312718 0.698262 -0.114625 11.00000 0.01602 0.01403 = 0.02110 0.00239 -0.00139 -0.00350 MO14 3 -0.268524 0.226467 -0.375368 11.00000 0.00760 0.00753 = 0.03253 -0.00203 0.00029 -0.00105 MO15 3 -0.195450 0.204266 -0.386145 11.00000 0.01269 0.01018 = 0.02197 -0.00297 0.00038 0.00304 MO16 3 -0.343920 0.871057 -0.133087 11.00000 0.01160 0.01693 = 0.02371 0.00192 -0.00007 -0.00040 MO17 3 -0.233738 0.719709 -0.136744 11.00000 0.02182 0.00772 = 0.02248 0.00067 0.00554 0.00237 MO18 3 -0.270009 1.252641 -0.105629 11.00000 0.01294 0.01972 = 0.02696 -0.00722 0.00165 0.00159 MO19 3 -0.205642 1.167532 -0.128135 11.00000 0.02435 0.01662 = 0.02825 0.00666 0.00828 0.00673 MO20 3 -0.150310 1.302816 -0.124151 11.00000 0.01859 0.02450 = 0.02724 -0.00004 0.00514 0.00633 P1 6 -0.300629 0.844796 -0.442080 11.00000 0.01419 0.01204 = 0.01731 -0.00071 0.00449 -0.00307 P2 6 -0.290077 0.846113 -0.329152 11.00000 0.01311 0.01362 = 0.01656 -0.00044 0.00346 -0.00120 P3 6 -0.226358 0.357838 -0.428116 11.00000 0.00932 0.00859 = 0.01653 -0.00171 0.00148 0.00055 P4 6 -0.223818 0.334989 -0.313898 11.00000 0.01091 0.00726 = 0.01940 0.00081 0.00312 0.00147 P5 6 -0.276495 0.846453 -0.074373 11.00000 0.01488 0.01213 = 0.01720 -0.00085 0.00153 -0.00042 P6 6 -0.283460 0.827920 -0.187818 11.00000 0.01878 0.00874 = 0.01846 -0.00068 0.00339 0.00005 P7 6 -0.208620 1.322033 -0.058522 11.00000 0.02050 0.02259 = 0.01962 -0.00143 0.00519 0.00196 P8 6 -0.218594 1.340568 -0.170883 11.00000 0.02321 0.01966 = 0.01872 0.00267 0.00296 0.00407 NA1 4 -0.210360 0.667612 -0.282260 11.00000 0.02559 0.01316 = 0.02550 0.00114 0.00434 -0.00274 NA2 4 -0.346361 0.502189 -0.438313 11.00000 0.01371 0.01561 = 0.03647 -0.00486 0.00585 0.00087 NA3 4 -0.158393 1.001218 -0.060945 11.00000 0.01973 0.02031 = 0.04135 0.00668 0.00409 -0.00191 NA4 4 -0.204295 1.071260 0.018856 11.00000 0.02543 0.01162 = 0.02501 -0.00279 0.00165 0.00041 NA5 4 -0.232941 0.640377 -0.462905 11.00000 0.02476 0.01806 = 0.02142 -0.00068 0.00356 0.00332 NA6 4 -0.219139 0.864764 -0.296340 11.00000 0.01932 0.02366 = 0.02408 0.00177 -0.00100 -0.00218 NA7 4 -0.070561 0.462383 -0.515710 11.00000 0.02684 0.03772 = 0.03273 0.00053 -0.00014 -0.00402 NA8 4 0.174143 0.801659 -0.449895 11.00000 0.04107 0.02376 = 0.03991 -0.00170 0.00630 0.01259 NA9 4 0.204592 0.788369 -0.279579 11.00000 0.02956 0.04340 = 0.03282 0.01290 0.01153 0.00705 NA10 4 -0.113494 0.443965 -0.257170 11.00000 0.03887 0.02688 = 0.03302 -0.00503 0.00981 -0.00537 NA11 4 -0.205825 1.080444 -0.475457 11.00000 0.04662 0.01557 = 0.03893 -0.00494 -0.02060 0.00571 NA12 4 -0.349193 0.854309 -0.260077 11.00000 0.03307 0.04359 = 0.04269 0.00258 0.01202 0.01118 NA13 4 -0.322456 1.123414 -0.044260 11.00000 0.06311 0.02284 = 0.03536 -0.00141 0.01457 -0.00191 NA14 4 -0.230370 0.529947 -0.196187 11.00000 0.06754 0.02624 = 0.03184 0.00071 0.00457 -0.00423 NA15 4 -0.282991 0.574548 -0.288643 11.00000 0.07289 0.02637 = 0.04049 0.00522 -0.01222 -0.01683 NA16 4 -0.349939 0.909144 -0.526592 11.00000 0.07075 0.03828 = 0.02458 -0.00099 -0.00274 0.02106 NA17 4 -0.242541 1.043875 -0.224089 11.00000 0.06626 0.03864 = 0.04240 -0.00397 0.00515 -0.00097 NA18 4 -0.277459 0.989538 0.003433 11.00000 0.05461 0.02682 = 0.04520 -0.00113 0.00360 -0.00176 NA19 4 -0.154117 1.253116 -0.289077 11.00000 0.07453 0.03593 = 0.05911 0.01081 0.00808 0.02660 NA20 4 -0.176993 0.778130 -0.055801 11.00000 0.03196 0.03925 = 0.07443 -0.01697 0.01308 -0.00844 NA21 4 0.116711 0.641362 -0.273749 11.00000 0.07206 0.05448 = 0.05640 -0.00683 0.00695 -0.01494 NA22 4 0.094008 1.241049 -0.029044 11.00000 0.07396 0.07074 = 0.07160 0.00008 0.00143 0.00015 NA23 4 0.099313 1.225145 -0.247721 11.00000 0.06269 0.06538 = 0.13005 0.02734 0.01014 0.00364 O1 5 -0.133519 0.384763 -0.323039 11.00000 0.01623 0.01785 = 0.02487 -0.00037 0.00080 -0.00260 O1W 5 -0.233928 1.180683 0.010637 11.00000 0.04127 0.02940 = 0.03879 -0.00542 -0.01159 0.00489 O2 5 -0.143747 0.420341 -0.401392 11.00000 0.01597 0.02275 = 0.02533 0.00127 0.00197 -0.00396 O2W 5 -0.238278 1.042868 -0.037833 11.00000 0.02977 0.02401 = 0.03059 -0.00061 -0.00001 -0.00062 O3 5 -0.167142 0.284951 -0.373177 11.00000 0.01228 0.01817 = 0.02627 -0.00268 0.00035 -0.00240 O3W 5 -0.173662 0.964843 0.006731 11.00000 0.02600 0.01852 = 0.03352 -0.00018 0.00344 0.00163 O4 5 -0.206417 0.407583 -0.398614 11.00000 0.01232 0.01320 = 0.02052 -0.00484 0.00101 -0.00181 O4W 5 -0.164235 1.130694 -0.018790 11.00000 0.03251 0.03456 = 0.04092 0.00307 -0.00119 -0.00496 O5 5 -0.180786 0.481568 -0.343078 11.00000 0.02066 0.01135 = 0.01983 0.00229 0.00153 -0.00334 O5W 5 -0.192845 0.571863 -0.238450 11.00000 0.03050 0.01941 = 0.03079 -0.00138 -0.00095 0.00293 O6 5 -0.207943 0.575736 -0.402936 11.00000 0.02064 0.01111 = 0.02056 0.00227 0.00051 -0.00146 O6W 5 -0.401455 0.858954 -0.251349 11.00000 0.03689 0.02741 = 0.03678 -0.00527 -0.00360 0.00734 O7 5 -0.229082 0.568857 -0.325803 11.00000 0.02536 0.01090 = 0.02444 -0.00138 0.00424 -0.00057 O7W 5 -0.341454 0.981501 -0.240439 11.00000 0.03637 0.04521 = 0.03369 -0.01103 -0.00518 0.00765 O8 5 -0.257574 0.488766 -0.389673 11.00000 0.01399 0.00960 = 0.02215 0.00080 0.00342 0.00312 O8W 5 -0.287078 1.040426 -0.267387 11.00000 0.06066 0.03990 = 0.04588 -0.00091 -0.00286 -0.01209 O9 5 -0.238417 0.408849 -0.329796 11.00000 0.01147 0.00853 = 0.02265 0.00031 0.00159 0.00028 O9W 5 -0.227920 1.141720 -0.270261 11.00000 0.05758 0.03672 = 0.06128 0.01096 0.00958 0.00632 O10 5 -0.298175 0.462354 -0.327882 11.00000 0.01748 0.01275 = 0.02840 -0.00218 0.00819 -0.00038 O10W 5 -0.207465 0.975458 -0.259895 11.00000 0.03353 0.02445 = 0.04223 -0.00599 0.00384 0.00063 O11 5 -0.311901 0.414075 -0.405265 11.00000 0.01063 0.01817 = 0.02800 0.00185 0.00263 -0.00220 O11W 5 -0.350874 0.714218 -0.268022 11.00000 0.04180 0.03473 = 0.04821 0.00157 0.00531 -0.00046 O12 5 -0.285819 0.313894 -0.347523 11.00000 0.01443 0.01253 = 0.02594 -0.00056 0.00191 0.00206 O12W 5 -0.347717 1.170174 0.014019 11.00000 0.05911 0.05372 = 0.06261 -0.00409 0.02504 0.00223 O13 5 -0.297104 0.211046 -0.411915 11.00000 0.01377 0.00916 = 0.03827 -0.00278 -0.00042 -0.00027 O13W 5 -0.286263 1.115692 0.016453 11.00000 0.03329 0.03705 = 0.04210 -0.00495 0.00681 0.00113 O14 5 -0.275652 0.166925 -0.335652 11.00000 0.01973 0.01340 = 0.03764 0.00036 0.00356 -0.00405 O14W 5 -0.328185 0.993801 -0.026436 11.00000 0.03401 0.02765 = 0.03866 0.00177 -0.00054 -0.00159 O15 5 -0.236160 0.174748 -0.399611 11.00000 0.01483 0.00923 = 0.02858 -0.00559 0.00010 -0.00081 O15W 5 -0.112653 0.308846 -0.246624 11.00000 0.03975 0.03193 = 0.04464 0.00249 0.00396 0.00431 O16 5 -0.227023 0.271758 -0.347166 11.00000 0.01023 0.01288 = 0.02604 -0.00296 0.00258 0.00320 O16W 5 -0.164335 0.430583 -0.240913 11.00000 0.02933 0.01936 = 0.03761 -0.00221 -0.00166 -0.00113 O17 5 -0.240122 0.307058 -0.276884 11.00000 0.02007 0.01551 = 0.02788 0.00380 0.00564 -0.00073 O17W 5 0.206468 0.872560 -0.223231 11.00000 0.02162 0.03328 = 0.03708 0.00066 0.00923 -0.00206 O18 5 -0.187702 0.150890 -0.342531 11.00000 0.01739 0.01631 = 0.02915 0.00064 0.00032 0.00215 O18W 5 0.201952 0.686332 -0.233188 11.00000 0.02476 0.02427 = 0.03770 -0.00274 0.00742 -0.00378 O19 5 -0.177927 0.153854 -0.422868 11.00000 0.01348 0.01724 = 0.02914 -0.00484 0.00176 0.00470 O19W 5 0.151395 0.701815 -0.485341 11.00000 0.05109 0.05441 = 0.06855 -0.01411 -0.00959 0.00536 O20 5 -0.208258 0.286491 -0.435139 11.00000 0.01264 0.01148 = 0.02517 -0.00235 0.00076 0.00231 O20W 5 0.206910 0.851941 -0.498752 11.00000 0.02366 0.02945 = 0.03091 -0.01203 -0.00361 0.00749 O21 5 -0.233364 0.397669 -0.469113 11.00000 0.01527 0.01338 = 0.01914 -0.00080 0.00212 0.00221 O21W 5 -0.058630 0.344357 -0.551278 11.00000 0.06329 0.07055 = 0.07833 0.00381 0.02257 -0.00153 O22 5 -0.256444 0.337538 -0.409391 11.00000 0.01814 0.00951 = 0.02594 -0.00157 0.00379 -0.00038 O22W 5 -0.120612 0.432840 -0.528942 11.00000 0.02724 0.03559 = 0.04200 -0.00260 0.00260 -0.00605 O23 5 -0.190659 0.348360 -0.305915 11.00000 0.02132 0.01291 = 0.02248 -0.00069 0.00210 -0.00134 O23W 5 -0.083780 0.380100 -0.454228 11.00000 0.03981 0.05469 = 0.03812 -0.00196 0.00100 -0.01619 O24 5 -0.316425 0.611098 -0.424696 11.00000 0.02080 0.01782 = 0.03101 -0.00217 0.00373 -0.00020 O24W 5 -0.336219 1.036198 -0.532014 11.00000 0.03271 0.04744 = 0.03630 0.00347 0.00428 -0.00665 O25 5 -0.338581 0.732440 -0.379225 11.00000 0.01836 0.01708 = 0.02780 -0.00427 0.00642 -0.00833 PART 1 O25W 5 -0.365058 0.790644 -0.547831 10.50000 0.01497 0.01827 = 0.02125 0.00152 0.00366 -0.00396 PART 0 O26 5 -0.380858 0.802849 -0.330162 11.00000 0.02302 0.02281 = 0.03063 -0.00654 0.00302 -0.00128 O26W 5 -0.264304 0.533214 -0.470690 11.00000 0.02089 0.01612 = 0.02526 0.00203 0.00304 0.00041 O27 5 -0.383231 0.824832 -0.410945 11.00000 0.01822 0.02987 = 0.03485 -0.00435 0.00044 -0.00581 O27W 5 -0.329644 0.483403 -0.507374 11.00000 0.02276 0.02353 = 0.02991 -0.00599 0.00231 -0.00067 O28 5 -0.354455 0.934233 -0.360602 11.00000 0.01653 0.01790 = 0.02895 -0.00652 0.00274 -0.00324 O28W 5 -0.205933 0.782120 -0.242309 11.00000 0.02415 0.01973 = 0.02489 0.00150 0.00391 -0.00039 O29 5 -0.322509 0.830363 -0.319314 11.00000 0.01810 0.01729 = 0.02282 -0.00342 0.00367 -0.00292 O29W 5 -0.260698 0.685855 -0.265879 11.00000 0.02324 0.01640 = 0.02957 -0.00124 0.00510 -0.00027 O30 5 -0.268335 0.856810 -0.427637 11.00000 0.01205 0.01515 = 0.02296 -0.00068 0.00489 -0.00191 O30W 5 -0.255175 0.484184 -0.254552 11.00000 0.03124 0.02373 = 0.03267 -0.00110 0.00472 0.00092 O31 5 -0.279782 0.783267 -0.358447 11.00000 0.01790 0.01318 = 0.02325 -0.00296 0.00456 -0.00373 O31W 5 -0.271497 0.694351 -0.502804 11.00000 0.02394 0.01543 = 0.02224 -0.00082 0.00225 0.00225 O32 5 -0.320745 1.059492 -0.347828 11.00000 0.02402 0.01801 = 0.03319 -0.00039 0.00245 -0.00118 O32W 5 -0.208093 0.601595 -0.521312 11.00000 0.04024 0.02567 = 0.02758 -0.00316 0.01023 -0.00342 O33 5 -0.285764 1.005917 -0.412714 11.00000 0.01302 0.01452 = 0.02553 0.00000 0.00422 -0.00140 O33W 5 -0.207897 0.831970 -0.004463 11.00000 0.03502 0.03480 = 0.03573 0.01191 -0.00747 -0.00688 O34 5 -0.287278 0.924143 -0.349477 11.00000 0.01521 0.01330 = 0.02637 -0.00154 0.00389 -0.00371 O34W 5 0.142863 1.267680 -0.024008 11.00000 0.09146 0.04564 = 0.04568 -0.00300 0.00612 0.01200 O35 5 -0.227003 0.986711 -0.429557 11.00000 0.01394 0.01803 = 0.03516 0.00625 0.00605 -0.00028 O35W 5 -0.170105 1.177800 -0.236710 11.00000 0.05361 0.04941 = 0.05355 0.00971 0.00849 0.01306 O36 5 -0.230607 0.873386 -0.367908 11.00000 0.01364 0.01163 = 0.02429 0.00058 0.00097 0.00128 O36W 5 0.086768 1.361333 -0.056318 11.00000 0.05325 0.05013 = 0.07837 0.03123 0.00182 -0.00302 O37 5 -0.218872 0.730667 -0.347219 11.00000 0.02059 0.01440 = 0.02129 0.00180 0.00265 -0.00128 O38 5 -0.212481 0.767937 -0.427113 11.00000 0.01333 0.01587 = 0.02328 0.00338 0.00412 0.00142 O40W 5 -0.312863 0.592971 -0.234856 11.00000 0.05704 0.04852 = 0.06952 0.00142 0.01691 -0.00006 O39 5 -0.262244 0.689850 -0.408587 11.00000 0.01942 0.01427 = 0.02377 -0.00030 0.00465 -0.00043 O40 5 -0.269840 0.843736 -0.289864 11.00000 0.01551 0.01781 = 0.02603 -0.00111 0.00319 -0.00227 O41 5 -0.307663 0.760526 -0.446225 11.00000 0.01726 0.01635 = 0.02377 -0.00396 0.00500 -0.00215 O42 5 -0.323010 0.878006 -0.411863 11.00000 0.01429 0.01556 = 0.02460 -0.00299 0.00555 -0.00531 O43 5 -0.307100 0.886098 -0.483087 11.00000 0.01632 0.02214 = 0.02444 0.00228 0.00041 -0.00068 O44 5 -0.344650 1.034455 -0.423863 11.00000 0.01387 0.01624 = 0.03476 -0.00243 -0.00328 0.00246 O45 5 -0.238450 1.023550 -0.352637 11.00000 0.01414 0.01482 = 0.03808 0.00065 -0.00106 0.00050 O46 5 -0.302125 1.062317 -0.102234 11.00000 0.02030 0.02053 = 0.02966 -0.00264 0.00305 0.00483 O47 5 -0.280950 1.056516 -0.178015 11.00000 0.02215 0.01444 = 0.02931 0.00254 0.00280 0.00258 O48 5 -0.324606 0.954316 -0.159508 11.00000 0.02199 0.01703 = 0.02368 -0.00242 -0.00160 0.00121 O49 5 -0.299183 0.901751 -0.095554 11.00000 0.02269 0.01399 = 0.02175 0.00282 0.00234 -0.00058 O50 5 -0.266945 0.900282 -0.173574 11.00000 0.02248 0.01241 = 0.02475 -0.00200 0.00438 0.00077 O51 5 -0.248860 0.981490 -0.113826 11.00000 0.02281 0.01274 = 0.02634 0.00056 0.00105 0.00206 O52 5 -0.265311 0.879535 -0.033309 11.00000 0.02026 0.01721 = 0.02615 -0.00392 0.00054 -0.00154 O53 5 -0.292284 0.771458 -0.067171 11.00000 0.01830 0.01450 = 0.02354 0.00094 -0.00149 0.00103 O54 5 -0.250355 0.829303 -0.102282 11.00000 0.01961 0.01030 = 0.02406 -0.00100 0.00359 -0.00106 O55 5 -0.212122 0.807484 -0.153335 11.00000 0.02234 0.01636 = 0.02787 -0.00264 0.00586 -0.00070 O56 5 -0.194462 0.917310 -0.096289 11.00000 0.02497 0.01581 = 0.03451 -0.00217 -0.00075 -0.00380 O57 5 -0.207995 0.955403 -0.175613 11.00000 0.02389 0.01580 = 0.03244 0.00063 0.00938 -0.00298 O58 5 -0.271284 0.680813 -0.124145 11.00000 0.01908 0.01241 = 0.02368 -0.00075 0.00443 0.00270 O59 5 -0.221961 0.653892 -0.170774 11.00000 0.02806 0.01591 = 0.03116 -0.00149 0.00804 0.00474 O60 5 -0.328264 0.656585 -0.158343 11.00000 0.03123 0.01826 = 0.02971 0.00061 0.00009 0.00038 O61 5 -0.343678 0.772347 -0.106448 11.00000 0.02037 0.01800 = 0.02525 0.00068 0.00201 -0.00137 O62 5 -0.307485 0.805034 -0.158309 11.00000 0.02506 0.01369 = 0.02427 0.00114 0.00425 0.00057 O63 5 -0.362450 0.917844 -0.096122 11.00000 0.01868 0.03278 = 0.03173 0.00290 0.00255 0.00804 O64 5 -0.300515 0.844101 -0.229258 11.00000 0.01991 0.01649 = 0.02662 -0.00227 0.00378 0.00028 O65 5 -0.212442 0.699535 -0.093386 11.00000 0.01949 0.01488 = 0.02987 -0.00026 0.00210 0.00372 O66 5 -0.319728 0.633553 -0.077797 11.00000 0.02591 0.01448 = 0.02861 0.00345 0.00104 -0.00078 O67 5 -0.369799 0.855709 -0.171464 11.00000 0.02919 0.02445 = 0.03107 0.00470 -0.00776 -0.01166 O68 5 -0.261784 0.762955 -0.191737 11.00000 0.02565 0.01393 = 0.02491 0.00102 0.00507 0.00235 O69 5 -0.288740 1.227776 -0.150081 11.00000 0.02111 0.01974 = 0.03022 0.00044 0.00144 -0.00259 O70 5 -0.294816 1.230159 -0.069156 11.00000 0.02793 0.03018 = 0.03225 0.00027 0.00480 0.00622 O71 5 -0.274873 1.359381 -0.108080 11.00000 0.03209 0.02227 = 0.04290 -0.00186 0.00728 -0.00022 O72 5 -0.229020 1.272845 -0.146042 11.00000 0.02541 0.02127 = 0.03577 0.00005 0.00401 0.00170 O73 5 -0.239338 1.283999 -0.052394 11.00000 0.02990 0.02803 = 0.03561 -0.00057 0.00518 0.00072 O74 5 -0.242694 1.167717 -0.098831 11.00000 0.02825 0.02889 = 0.03262 0.00252 0.00336 0.00509 O75 5 -0.216315 1.120277 -0.171217 11.00000 0.02969 0.02154 = 0.03282 0.00223 0.00760 0.00166 O76 5 -0.187538 1.103297 -0.097132 11.00000 0.02790 0.02138 = 0.03490 0.00841 0.00460 0.00514 O77 5 -0.171333 1.220369 -0.150018 11.00000 0.03089 0.02431 = 0.03168 0.00013 0.00774 0.00621 O78 5 -0.187718 1.268710 -0.080921 11.00000 0.02493 0.02577 = 0.02806 -0.00051 0.00171 0.00525 O79 5 -0.129256 1.326000 -0.164196 11.00000 0.02072 0.03080 = 0.04524 -0.00154 0.01127 -0.00181 O80 5 -0.152666 1.396604 -0.094195 11.00000 0.02848 0.02692 = 0.03095 -0.00183 0.00490 0.00349 O81 5 -0.163348 1.515764 -0.150058 11.00000 0.03111 0.02238 = 0.03001 0.00394 0.00497 -0.00929 O82 5 -0.171947 1.534263 -0.069199 11.00000 0.04873 0.03081 = 0.02890 -0.00497 -0.00117 0.00473 O83 5 -0.221578 1.506154 -0.124709 11.00000 0.03200 0.02414 = 0.03982 0.00111 0.00296 0.00239 O84 5 -0.263349 1.490600 -0.062734 11.00000 0.03504 0.02416 = 0.03451 -0.00129 0.00655 0.00608 O85 5 -0.281711 1.504402 -0.141316 11.00000 0.03305 0.02630 = 0.03828 0.00120 -0.00177 0.00172 O86 5 -0.189007 1.371913 -0.152213 11.00000 0.02483 0.02050 = 0.03425 0.00438 0.00588 -0.00003 O87 5 -0.193866 1.334115 -0.015432 11.00000 0.03199 0.04139 = 0.04031 0.00142 0.00229 -0.00583 O88 5 -0.213918 1.397617 -0.079670 11.00000 0.03075 0.02288 = 0.03848 0.00120 0.00783 -0.00066 O89 5 -0.242649 1.401056 -0.172413 11.00000 0.02763 0.02361 = 0.03104 0.00224 0.00432 0.00300 O90 5 -0.211394 1.308852 -0.212934 11.00000 0.03494 0.04016 = 0.04079 0.00144 0.00629 0.01112 O91 5 -0.297136 0.631099 -0.347409 11.00000 0.02601 0.01689 = 0.03021 0.00095 0.00055 -0.00432 O92 5 -0.125253 1.257881 -0.091729 11.00000 0.03164 0.03701 = 0.04110 0.00056 -0.00076 0.00967 O93 5 0.127244 1.030760 -0.373932 11.00000 0.02268 0.01853 = 0.04135 -0.00458 0.00928 0.00110 O94 5 0.109906 1.074029 -0.452046 11.00000 0.02835 0.02661 = 0.04092 -0.00524 0.00837 0.00757 O95 5 0.120613 0.954609 -0.271125 11.00000 0.05057 0.02479 = 0.05048 -0.00428 0.00223 0.00296 O96 5 0.083008 1.088445 -0.269506 11.00000 0.04326 0.03301 = 0.05002 -0.00583 0.00498 0.00513 O97 5 0.111319 0.914605 -0.349345 11.00000 0.02606 0.01939 = 0.03839 -0.00525 0.00555 0.00254 O98 5 0.059572 1.133396 -0.345598 11.00000 0.02028 0.02197 = 0.04817 -0.00653 0.00904 0.00004 O99 5 0.039814 1.224162 -0.391078 11.00000 0.02443 0.02786 = 0.05085 -0.00033 0.00633 0.00061 O100 5 -0.036832 1.185712 -0.360469 11.00000 0.02032 0.02629 = 0.05171 -0.00065 0.00543 -0.00222 O101 5 -0.075973 1.095043 -0.476626 11.00000 0.03151 0.05314 = 0.05746 0.00246 -0.00410 -0.00453 O102 5 -0.074539 1.190214 -0.410669 11.00000 0.02497 0.02939 = 0.05592 0.00951 0.00171 -0.00569 O103 5 -0.072903 1.263330 -0.306761 11.00000 0.02316 0.03287 = 0.07300 -0.01078 0.00633 0.00266 O104 5 -0.119739 1.154254 -0.305950 11.00000 0.02390 0.03040 = 0.05055 -0.00031 0.00587 -0.00422 O105 5 -0.115596 1.033239 -0.364346 11.00000 0.02369 0.02126 = 0.04210 0.00676 0.00159 -0.00269 O106 5 -0.142605 0.957613 -0.411091 11.00000 0.02207 0.02033 = 0.03111 0.00760 0.00117 0.00149 O107 5 -0.110160 0.883898 -0.469745 11.00000 0.03660 0.04634 = 0.03487 0.01052 0.00897 0.00951 O108 5 -0.160420 1.019790 -0.307159 11.00000 0.03555 0.01659 = 0.03570 0.00298 -0.00020 -0.00403 O109 5 -0.166536 0.860972 -0.303465 11.00000 0.02392 0.01525 = 0.02751 0.00173 0.00626 0.00097 O110 5 -0.131266 0.775527 -0.357043 11.00000 0.02031 0.01700 = 0.02655 0.00515 0.00161 0.00500 O111 5 -0.098889 0.660810 -0.462695 11.00000 0.04654 0.03710 = 0.02908 -0.00010 0.00583 0.01456 O112 5 -0.137351 0.667796 -0.397086 11.00000 0.01909 0.02306 = 0.02389 -0.00236 0.00243 0.00497 O113 5 -0.157005 0.703244 -0.292712 11.00000 0.02774 0.01520 = 0.02346 -0.00034 0.00919 0.00329 O114 5 -0.113796 0.583802 -0.281306 11.00000 0.02939 0.02284 = 0.02939 0.00428 0.00537 0.00479 O115 5 -0.075311 0.558656 -0.346385 11.00000 0.01727 0.02222 = 0.02411 0.00183 0.00188 0.00012 O116 5 -0.037540 0.516756 -0.468004 11.00000 0.02141 0.04193 = 0.02799 0.00352 -0.00109 -0.00001 O117 5 -0.057345 0.464954 -0.389953 11.00000 0.01443 0.02453 = 0.02665 0.00166 0.00412 0.00329 O118 5 -0.062661 0.466153 -0.278588 11.00000 0.02388 0.03250 = 0.03222 0.00806 0.00511 0.00316 O119 5 0.000683 0.433676 -0.292153 11.00000 0.02503 0.05335 = 0.03977 0.01731 0.00388 0.00657 O120 5 0.021019 0.507305 -0.361953 11.00000 0.01113 0.02552 = 0.02637 0.00091 0.00295 0.00002 O121 5 0.089424 0.587402 -0.466351 11.00000 0.02842 0.03010 = 0.02806 0.00373 0.00309 -0.00312 O122 5 0.053483 0.515313 -0.414926 11.00000 0.02023 0.02163 = 0.02584 0.00293 0.00167 0.00001 O123 5 0.101422 0.658963 -0.361425 11.00000 0.02053 0.01857 = 0.02871 -0.00213 0.00431 0.00159 O124 5 0.110145 0.526306 -0.312029 11.00000 0.01194 0.01943 = 0.02724 -0.00160 0.00078 0.00078 O125 5 0.061596 0.420839 -0.315927 11.00000 0.01951 0.02328 = 0.02466 0.00613 0.00280 0.00204 O126 5 0.128104 0.878608 -0.451453 11.00000 0.02534 0.01968 = 0.03485 -0.00233 0.00618 -0.00385 O127 5 0.123952 0.740870 -0.407438 11.00000 0.02474 0.01624 = 0.03402 -0.00114 0.00539 0.00216 O128 5 0.153598 0.828645 -0.296863 11.00000 0.03152 0.02308 = 0.03904 -0.00580 0.00010 0.00107 O129 5 0.155239 0.676954 -0.310086 11.00000 0.03399 0.02825 = 0.03902 -0.00363 -0.00226 0.00586 O130 5 -0.113417 0.524771 -0.195094 11.00000 0.02500 0.02279 = 0.02890 -0.00011 0.00149 0.00222 O131 5 -0.067665 0.412068 -0.187996 11.00000 0.02680 0.02445 = 0.03313 -0.00449 0.00178 0.00206 O132 5 -0.027350 0.497232 -0.137582 11.00000 0.01999 0.02876 = 0.03259 0.00491 0.00466 0.00013 O133 5 -0.104093 0.652224 -0.143116 11.00000 0.01941 0.02000 = 0.02937 -0.00040 0.00795 0.00082 O134 5 -0.062067 0.503222 -0.087290 11.00000 0.02599 0.03466 = 0.03199 -0.00051 0.00408 0.00291 O136 5 0.049654 0.447228 -0.111147 11.00000 0.02134 0.03491 = 0.03987 0.00844 0.00439 -0.00103 O137 5 -0.006520 0.424818 -0.209090 11.00000 0.04111 0.06722 = 0.05065 -0.00845 -0.00060 -0.01069 O138 5 0.056086 0.464658 -0.220165 11.00000 0.02526 0.06489 = 0.04856 -0.01590 0.01172 -0.00902 O139 5 0.069108 0.545049 -0.150146 11.00000 0.01663 0.02413 = 0.03285 -0.00160 0.00495 -0.00382 O140 5 0.094374 0.644114 -0.035519 11.00000 0.05515 0.04959 = 0.03161 -0.00229 0.00074 -0.00438 O141 5 0.106770 0.564169 -0.216821 11.00000 0.02482 0.03244 = 0.03348 -0.00921 0.00732 -0.00462 O142 5 0.144491 0.690480 -0.211539 11.00000 0.02620 0.03160 = 0.03332 -0.00460 0.00638 -0.00717 O143 5 0.132857 0.650957 -0.103151 11.00000 0.01864 0.02645 = 0.02740 -0.00338 0.00497 -0.00752 O144 5 0.124653 0.759668 -0.141501 11.00000 0.01994 0.02076 = 0.03175 -0.00095 0.00512 -0.00420 O145 5 0.147209 0.847256 -0.205814 11.00000 0.03087 0.03300 = 0.03445 0.00043 0.01354 -0.00080 O146 5 0.144206 1.005574 -0.198523 11.00000 0.03816 0.03160 = 0.03833 0.00446 0.00931 -0.00801 O147 5 0.116071 0.866905 -0.024573 11.00000 0.04864 0.03991 = 0.02816 -0.01068 0.00315 -0.00102 O148 5 0.141419 0.944300 -0.090997 11.00000 0.02680 0.02709 = 0.03522 0.00023 -0.00171 -0.00386 O149 5 0.108669 1.017827 -0.131226 11.00000 0.02853 0.02304 = 0.03934 0.00121 0.00032 -0.00116 O150 5 0.106325 1.107780 -0.030911 11.00000 0.04764 0.04170 = 0.05561 0.00519 -0.00039 0.00002 O151 5 0.114041 1.139622 -0.189712 11.00000 0.03558 0.04081 = 0.05349 0.00949 0.00506 0.00606 O152 5 0.069785 1.253053 -0.188988 11.00000 0.03140 0.03184 = 0.05070 0.01401 0.00146 0.00151 O153 5 0.032450 1.175864 -0.136764 11.00000 0.02943 0.02620 = 0.04823 0.00301 0.00269 -0.00137 O154 5 0.069168 1.178414 -0.084621 11.00000 0.04255 0.03428 = 0.04803 0.00354 -0.00366 0.00106 O155 5 0.006618 1.254130 -0.203150 11.00000 0.03382 0.03972 = 0.06375 0.01638 0.00995 -0.00575 O156 5 -0.002346 1.261751 -0.052028 11.00000 0.08058 0.07419 = 0.09691 -0.00036 0.01058 -0.01036 O157 5 -0.045122 1.215009 -0.106622 11.00000 0.04564 0.03754 = 0.06629 -0.00600 0.01473 -0.00412 O158 5 -0.064866 1.130625 -0.154547 11.00000 0.03368 0.02576 = 0.05345 0.00506 0.01199 -0.00070 O159 5 -0.095247 1.111351 -0.228486 11.00000 0.05715 0.05327 = 0.06246 0.01804 -0.00056 -0.00972 O160 5 -0.131826 0.971808 -0.232770 11.00000 0.05526 0.04611 = 0.04913 0.00721 -0.00606 -0.00702 O161 5 -0.117130 0.911208 -0.158838 11.00000 0.02051 0.01849 = 0.03546 -0.00084 0.00625 0.00127 O162 5 -0.130571 1.020850 -0.124255 11.00000 0.02673 0.02126 = 0.04469 0.00100 0.01037 -0.00238 O163 5 -0.104347 1.034965 -0.045298 11.00000 0.03756 0.03090 = 0.04769 -0.00177 0.01089 -0.00690 O164 5 -0.148263 0.821949 -0.218565 11.00000 0.02634 0.02487 = 0.02761 0.00298 -0.00290 -0.00099 O165 5 -0.145362 0.662273 -0.207219 11.00000 0.02193 0.01393 = 0.02997 -0.00391 0.00130 0.00329 O166 5 -0.136321 0.867881 -0.055561 11.00000 0.02554 0.02214 = 0.03246 -0.00205 0.00129 0.00053 O167 5 -0.131630 0.734842 -0.102993 11.00000 0.02063 0.01745 = 0.02843 -0.00240 0.00486 -0.00200 O168 5 0.053733 1.233826 -0.281322 11.00000 0.03176 0.03866 = 0.05639 -0.00875 0.00291 0.00722 O169 5 -0.010270 1.255138 -0.289191 11.00000 0.02657 0.04822 = 0.06739 -0.01380 0.00475 0.00150 O170 5 -0.101325 0.585985 -0.040817 11.00000 0.07565 0.06435 = 0.06156 -0.00738 0.00993 -0.00116 O171 5 -0.057807 1.239287 -0.213325 11.00000 0.04677 0.05318 = 0.08236 0.03534 0.00177 -0.00184 O172 5 -0.003547 1.281165 -0.445785 11.00000 0.05394 0.06283 = 0.06962 0.00108 -0.00592 0.00521 C1 1 0.147575 0.724387 -0.342400 11.00000 0.02346 0.02368 = 0.03728 -0.00600 -0.00047 -0.00020 AFIX 13 H1 2 0.166663 0.739915 -0.354875 11.00000 -1.20000 AFIX 0 C2 1 0.133128 0.796764 -0.326725 11.00000 0.02118 0.02058 = 0.03715 -0.00479 0.00203 0.00147 AFIX 13 H2 2 0.113995 0.783652 -0.313647 11.00000 -1.20000 AFIX 0 C3 1 0.126827 0.846627 -0.361522 11.00000 0.02068 0.01851 = 0.03617 -0.00390 0.00638 0.00261 AFIX 13 H3 2 0.146234 0.861809 -0.373227 11.00000 -1.20000 AFIX 0 C4 1 0.107428 0.807392 -0.395136 11.00000 0.02432 0.01776 = 0.03599 -0.00263 0.00666 0.00067 AFIX 13 H4 2 0.088025 0.791221 -0.383770 11.00000 -1.20000 AFIX 0 C5 1 0.128676 0.686366 -0.375559 11.00000 0.01638 0.01975 = 0.03087 -0.00218 0.00294 0.00219 AFIX 13 H5 2 0.140164 0.642618 -0.386466 11.00000 -1.20000 AFIX 0 C6 1 0.091425 0.584365 -0.375441 11.00000 0.01680 0.01973 = 0.02928 -0.00110 0.00351 -0.00349 AFIX 13 H6 2 0.107810 0.559870 -0.390596 11.00000 -1.20000 AFIX 0 C7 1 0.085238 0.536675 -0.338098 11.00000 0.01674 0.02090 = 0.02582 0.00239 0.00257 0.00299 AFIX 13 H7 2 0.070101 0.564857 -0.322348 11.00000 -1.20000 AFIX 0 C8 1 0.071413 0.462407 -0.350405 11.00000 0.01214 0.01871 = 0.02398 0.00221 0.00283 0.00156 AFIX 13 H8 2 0.087167 0.431389 -0.363365 11.00000 -1.20000 AFIX 0 C9 1 0.101364 0.854558 -0.432926 11.00000 0.02297 0.02091 = 0.03490 -0.00190 0.00681 0.00141 AFIX 23 H9A 2 0.089129 0.824507 -0.452980 11.00000 -1.20000 H9B 2 0.089611 0.899886 -0.425663 11.00000 -1.20000 AFIX 0 C10 1 0.129842 0.977045 -0.341487 11.00000 0.02498 0.01668 = 0.04016 -0.00401 0.00201 0.00384 AFIX 13 H10 2 0.151058 0.959205 -0.338717 11.00000 -1.20000 AFIX 0 C11 1 0.097805 1.062665 -0.380097 11.00000 0.02235 0.02191 = 0.04237 -0.00591 0.00759 0.00373 AFIX 13 H11 2 0.082870 1.021754 -0.386756 11.00000 -1.20000 AFIX 0 C12 1 0.100685 1.115969 -0.416621 11.00000 0.02228 0.02229 = 0.04288 -0.00289 0.00774 0.00356 AFIX 23 H12A 2 0.081210 1.140935 -0.423000 11.00000 -1.20000 H12B 2 0.115595 1.155995 -0.409667 11.00000 -1.20000 AFIX 0 C13 1 0.089631 1.104979 -0.340400 11.00000 0.02173 0.02086 = 0.04384 -0.00467 0.00635 0.00266 AFIX 13 H13 2 0.103943 1.147628 -0.334514 11.00000 -1.20000 AFIX 0 C14 1 0.054911 1.212001 -0.353158 11.00000 0.02439 0.02346 = 0.04980 -0.00703 0.00726 0.00148 AFIX 13 H14 2 0.074825 1.237788 -0.353382 11.00000 -1.20000 AFIX 0 C15 1 -0.144291 1.009649 -0.377549 11.00000 0.02117 0.02041 = 0.03897 0.00565 0.00101 0.00262 AFIX 13 H15 2 -0.155862 1.055319 -0.387196 11.00000 -1.20000 AFIX 0 C16 1 -0.107194 1.111595 -0.371913 11.00000 0.02083 0.02366 = 0.04363 0.00817 0.00290 0.00263 AFIX 13 H16 2 -0.125351 1.139447 -0.382683 11.00000 -1.20000 AFIX 0 C17 1 -0.096507 1.148580 -0.333119 11.00000 0.01925 0.02394 = 0.04961 0.00329 0.00605 -0.00066 AFIX 13 H17 2 -0.079881 1.117710 -0.320223 11.00000 -1.20000 AFIX 0 C18 1 -0.084664 1.229938 -0.342523 11.00000 0.02187 0.02794 = 0.05305 0.00038 0.00415 -0.00016 AFIX 13 H18 2 -0.101859 1.261531 -0.353192 11.00000 -1.20000 AFIX 0 C19 1 -0.006308 0.468982 -0.362145 11.00000 0.01574 0.02290 = 0.02506 0.00526 0.00156 0.00331 AFIX 13 H19 2 -0.002705 0.413736 -0.367094 11.00000 -1.20000 AFIX 0 C20 1 -0.028752 0.498209 -0.394397 11.00000 0.01650 0.02608 = 0.02697 0.00083 0.00118 0.00520 AFIX 13 H20 2 -0.030532 0.554566 -0.391501 11.00000 -1.20000 AFIX 0 C21 1 -0.070672 0.479827 -0.352300 11.00000 0.01831 0.02520 = 0.02615 0.00487 0.00341 0.00467 AFIX 13 H21 2 -0.090380 0.453053 -0.351977 11.00000 -1.20000 AFIX 0 C22 1 -0.050432 0.449708 -0.317627 11.00000 0.01909 0.02412 = 0.02821 0.00723 0.00631 0.00481 AFIX 13 H22 2 -0.049797 0.393173 -0.320480 11.00000 -1.20000 AFIX 0 C23 1 -0.105473 0.585449 -0.354591 11.00000 0.01965 0.02068 = 0.02626 0.00327 0.00671 0.00364 AFIX 13 H23 2 -0.119162 0.541475 -0.360372 11.00000 -1.20000 AFIX 0 C24 1 -0.106784 0.640701 -0.390724 11.00000 0.01971 0.02116 = 0.02642 0.00319 0.00352 0.00835 AFIX 13 H24 2 -0.093326 0.684870 -0.384325 11.00000 -1.20000 AFIX 0 C25 1 -0.148306 0.708638 -0.364868 11.00000 0.02080 0.02087 = 0.02243 0.00026 0.00145 0.00160 AFIX 13 H25 2 -0.169597 0.722933 -0.371512 11.00000 -1.20000 AFIX 0 C26 1 -0.146842 0.658572 -0.326259 11.00000 0.01610 0.02161 = 0.02650 0.00315 0.00636 0.00541 AFIX 13 H26 2 -0.160675 0.614423 -0.330676 11.00000 -1.20000 AFIX 0 C27 1 -0.115443 0.628778 -0.317472 11.00000 0.02355 0.02345 = 0.02782 0.00487 0.00436 0.00633 AFIX 13 H27 2 -0.101821 0.673374 -0.313168 11.00000 -1.20000 AFIX 0 C28 1 -0.145565 0.845620 -0.369422 11.00000 0.02203 0.01848 = 0.03124 0.00645 0.00473 0.00101 AFIX 13 H28 2 -0.166031 0.834231 -0.381331 11.00000 -1.20000 AFIX 0 C29 1 -0.148392 0.894704 -0.331077 11.00000 0.01700 0.02015 = 0.03276 0.00338 0.00241 0.00629 AFIX 13 H29 2 -0.128034 0.901928 -0.317833 11.00000 -1.20000 AFIX 0 C30 1 -0.127737 0.886957 -0.401208 11.00000 0.01871 0.02159 = 0.03317 0.00659 -0.00059 0.00190 AFIX 13 H30 2 -0.106988 0.897195 -0.389981 11.00000 -1.20000 AFIX 0 C31 1 -0.126470 0.843718 -0.440894 11.00000 0.02592 0.02415 = 0.03211 0.00677 0.00586 0.00676 AFIX 23 H31A 2 -0.116954 0.793674 -0.435674 11.00000 -1.20000 H31B 2 -0.147070 0.834757 -0.452108 11.00000 -1.20000 AFIX 0 C32 1 0.126211 0.871453 -0.096147 11.00000 0.02738 0.02356 = 0.03461 -0.00200 0.00388 -0.00246 AFIX 13 H32 2 0.104347 0.880577 -0.101683 11.00000 -1.20000 AFIX 0 C33 1 0.139059 0.831376 -0.133036 11.00000 0.01854 0.02444 = 0.03253 -0.00011 0.00348 -0.00870 AFIX 13 H33 2 0.160995 0.822929 -0.127781 11.00000 -1.20000 AFIX 0 C34 1 0.141522 0.693614 -0.137000 11.00000 0.02172 0.02581 = 0.03269 -0.00203 0.00687 -0.00638 AFIX 13 H34 2 0.162974 0.708415 -0.132265 11.00000 -1.20000 AFIX 0 C35 1 0.103171 0.623919 -0.106667 11.00000 0.02206 0.02759 = 0.03337 -0.00123 0.00616 -0.00353 AFIX 13 H35 2 0.089640 0.668611 -0.111259 11.00000 -1.20000 AFIX 0 C36 1 0.099013 0.570952 -0.143476 11.00000 0.02382 0.02639 = 0.03327 -0.00261 0.00318 -0.00386 AFIX 13 H36 2 0.112520 0.526052 -0.139478 11.00000 -1.20000 AFIX 0 C37 1 0.063704 0.466794 -0.148419 11.00000 0.02153 0.02830 = 0.03785 -0.00270 0.00562 -0.00120 AFIX 13 H37 2 0.083287 0.439509 -0.149107 11.00000 -1.20000 AFIX 0 C38 1 0.107295 0.612867 -0.181723 11.00000 0.02160 0.02667 = 0.03112 -0.00536 0.00625 -0.00420 AFIX 13 H38 2 0.092911 0.655653 -0.186837 11.00000 -1.20000 AFIX 0 C39 1 -0.096701 0.577184 -0.129010 11.00000 0.02221 0.02132 = 0.03062 -0.00064 0.00528 0.00249 AFIX 13 H39 2 -0.114427 0.553500 -0.116422 11.00000 -1.20000 AFIX 0 C40 1 -0.132929 0.680124 -0.134706 11.00000 0.02213 0.02332 = 0.03145 -0.00143 0.00493 0.00019 AFIX 13 H40 2 -0.145795 0.636766 -0.126440 11.00000 -1.20000 AFIX 0 C41 1 -0.115239 0.803500 -0.111986 11.00000 0.02044 0.02110 = 0.03577 0.00140 0.00647 0.00031 AFIX 13 H41 2 -0.095440 0.786824 -0.121899 11.00000 -1.20000 AFIX 0 C42 1 -0.108877 0.846192 -0.073518 11.00000 0.01819 0.01924 = 0.03651 0.00060 0.00614 0.00212 AFIX 23 H42A 2 -0.096944 0.814104 -0.054085 11.00000 -1.20000 H42B 2 -0.097027 0.892151 -0.079330 11.00000 -1.20000 AFIX 0 C43 1 -0.131030 0.841586 -0.146823 11.00000 0.02200 0.02067 = 0.03318 -0.00053 0.00612 0.00214 AFIX 13 H43 2 -0.151993 0.852833 -0.139226 11.00000 -1.20000 AFIX 0 C44 1 -0.132081 0.789748 -0.184065 11.00000 0.02361 0.02198 = 0.02991 0.00155 0.00507 0.00158 AFIX 13 H44 2 -0.111087 0.779701 -0.191941 11.00000 -1.20000 AFIX 0 C45 1 -0.051285 0.460399 -0.121123 11.00000 0.02132 0.02898 = 0.03256 0.00012 0.00510 0.00009 AFIX 13 H45 2 -0.044918 0.408709 -0.111529 11.00000 -1.20000 AFIX 0 C46 1 -0.077221 0.453043 -0.153207 11.00000 0.02485 0.02644 = 0.03181 0.00090 0.00557 0.00045 AFIX 13 H46 2 -0.094025 0.424777 -0.140916 11.00000 -1.20000 AFIX 0 C47 1 -0.062539 1.225345 -0.374134 11.00000 0.02351 0.02778 = 0.05297 0.00158 0.00486 -0.00121 AFIX 13 H47 2 -0.056442 1.278291 -0.381089 11.00000 -1.20000 AFIX 0 C48 1 -0.083914 1.112296 -0.404909 11.00000 0.02394 0.02764 = 0.04727 0.00434 0.00220 0.00200 AFIX 13 H48 2 -0.066344 1.080116 -0.396247 11.00000 -1.20000 AFIX 0 C49 1 -0.096327 1.087425 -0.446975 11.00000 0.02603 0.02820 = 0.04620 0.00704 0.00112 -0.00186 AFIX 23 H49A 2 -0.102642 1.033612 -0.445594 11.00000 -1.20000 H49B 2 -0.114243 1.118240 -0.454485 11.00000 -1.20000 AFIX 0 C50 1 -0.161123 0.972219 -0.343089 11.00000 0.02589 0.01797 = 0.03587 0.00375 0.00216 0.00195 AFIX 13 H50 2 -0.182477 0.965320 -0.352669 11.00000 -1.20000 AFIX 0 C51 1 -0.098406 0.605808 -0.430809 11.00000 0.02326 0.02496 = 0.02483 -0.00066 0.00058 0.00938 AFIX 23 H51A 2 -0.078125 0.583468 -0.427681 11.00000 -1.20000 H51B 2 -0.112613 0.564418 -0.438202 11.00000 -1.20000 AFIX 0 C52 1 -0.020096 0.480232 -0.436820 11.00000 0.01916 0.03007 = 0.02552 0.00350 0.00026 0.00394 AFIX 23 H52A 2 0.001112 0.494694 -0.439598 11.00000 -1.20000 H52B 2 -0.021601 0.424626 -0.440961 11.00000 -1.20000 AFIX 0 C53 1 -0.018396 0.478614 -0.320184 11.00000 0.01686 0.02945 = 0.02750 0.00390 0.00137 0.00362 AFIX 13 H53 2 -0.017419 0.533357 -0.312070 11.00000 -1.20000 AFIX 0 C54 1 0.068605 0.631014 -0.444039 11.00000 0.02258 0.02100 = 0.02848 0.00199 -0.00174 -0.00302 AFIX 23 H54A 2 0.049376 0.635441 -0.459974 11.00000 -1.20000 H54B 2 0.076577 0.682771 -0.438919 11.00000 -1.20000 AFIX 0 C55 1 0.063809 0.591120 -0.403851 11.00000 0.01734 0.02042 = 0.02747 0.00065 0.00354 0.00043 AFIX 13 H55 2 0.047723 0.618040 -0.389247 11.00000 -1.20000 AFIX 0 C56 1 0.045228 0.470913 -0.381775 11.00000 0.01225 0.02587 = 0.02685 0.00382 0.00402 0.00049 AFIX 13 H56 2 0.038695 0.419577 -0.391727 11.00000 -1.20000 AFIX 0 C57 1 0.010040 1.189379 -0.393054 11.00000 0.02321 0.02872 = 0.05200 -0.00492 0.00704 -0.00056 AFIX 13 H57 2 0.011943 1.133371 -0.388528 11.00000 -1.20000 AFIX 0 C58 1 -0.000859 1.203912 -0.435266 11.00000 0.02967 0.03809 = 0.05412 -0.00255 0.00423 -0.00028 AFIX 23 H58A 2 0.012972 1.179401 -0.454067 11.00000 -1.20000 H58B 2 -0.020679 1.179484 -0.439578 11.00000 -1.20000 AFIX 0 C59 1 -0.009189 1.223489 -0.360709 11.00000 0.01867 0.02745 = 0.05073 -0.00415 0.00920 0.00223 AFIX 13 H59 2 -0.012683 1.278479 -0.366924 11.00000 -1.20000 AFIX 0 C60 1 0.006557 1.216124 -0.319302 11.00000 0.02454 0.03128 = 0.05249 -0.00348 0.00611 0.00443 AFIX 13 H60 2 0.007262 1.161001 -0.311931 11.00000 -1.20000 AFIX 0 C61 1 0.037522 1.244771 -0.318827 11.00000 0.02496 0.02985 = 0.05062 -0.00956 0.00321 0.00231 AFIX 13 H61 2 0.036288 1.300850 -0.323493 11.00000 -1.20000 AFIX 0 C62 1 0.121305 1.012794 -0.301340 11.00000 0.03100 0.02196 = 0.04281 -0.00442 0.00265 0.00330 AFIX 13 H62 2 0.136619 1.051676 -0.292772 11.00000 -1.20000 AFIX 0 C63 1 0.089680 1.051478 -0.305585 11.00000 0.03050 0.02501 = 0.04372 -0.00610 0.00372 0.00421 AFIX 13 H63 2 0.074255 1.011379 -0.311468 11.00000 -1.20000 AFIX 0 C64 1 0.138926 0.644959 -0.176214 11.00000 0.02086 0.02683 = 0.03352 -0.00432 0.00724 -0.00699 AFIX 13 H64 2 0.153679 0.602294 -0.174198 11.00000 -1.20000 AFIX 0 C65 1 0.134151 0.880976 -0.171139 11.00000 0.02158 0.02384 = 0.03549 -0.00056 0.00630 -0.00338 AFIX 13 H65 2 0.112210 0.888310 -0.176931 11.00000 -1.20000 AFIX 0 C66 1 0.148939 0.957683 -0.163230 11.00000 0.02243 0.02476 = 0.03840 0.00506 0.00245 -0.00812 AFIX 13 H66 2 0.170966 0.948772 -0.159502 11.00000 -1.20000 AFIX 0 C67 1 0.138229 0.993292 -0.123451 11.00000 0.03170 0.02608 = 0.03832 0.00267 -0.00033 -0.00267 AFIX 13 H67 2 0.150847 1.039068 -0.117187 11.00000 -1.20000 AFIX 0 C68 1 0.130505 0.827388 -0.057525 11.00000 0.02520 0.02504 = 0.03605 -0.00205 0.00445 -0.00240 AFIX 23 H68A 2 0.121736 0.776057 -0.061123 11.00000 -1.20000 H68B 2 0.152144 0.821644 -0.050579 11.00000 -1.20000 AFIX 0 C69 1 0.095726 0.588030 -0.067312 11.00000 0.02310 0.02981 = 0.03526 0.00112 0.00513 -0.00695 AFIX 23 H69A 2 0.076183 0.561839 -0.070571 11.00000 -1.20000 H69B 2 0.111105 0.549603 -0.059573 11.00000 -1.20000 AFIX 0 C70 1 0.043833 0.440029 -0.184228 11.00000 0.02442 0.03422 = 0.03902 -0.00700 0.00615 -0.00422 AFIX 13 H70 2 0.042949 0.383260 -0.184165 11.00000 -1.20000 AFIX 0 C71 1 0.021535 0.481331 -0.105912 11.00000 0.02294 0.03359 = 0.03347 0.00020 0.00288 -0.00363 AFIX 13 H71 2 0.023775 0.537859 -0.105800 11.00000 -1.20000 AFIX 0 C72 1 0.011740 0.455037 -0.064619 11.00000 0.02772 0.04316 = 0.04032 0.00193 0.00651 0.00168 AFIX 23 H72A 2 -0.008892 0.472712 -0.060238 11.00000 -1.20000 H72B 2 0.011926 0.398841 -0.063370 11.00000 -1.20000 AFIX 0 C73 1 0.090757 1.135279 -0.161721 11.00000 0.02907 0.02949 = 0.04462 0.00847 0.00187 0.00095 AFIX 13 H73 2 0.073588 1.105647 -0.174112 11.00000 -1.20000 AFIX 0 C74 1 0.102330 1.096795 -0.122388 11.00000 0.02875 0.02694 = 0.04374 0.00454 0.00080 -0.00217 AFIX 13 H74 2 0.120855 1.122850 -0.111451 11.00000 -1.20000 AFIX 0 C75 1 0.077712 1.099784 -0.090539 11.00000 0.03477 0.02872 = 0.04655 0.00237 0.00133 -0.00017 AFIX 13 H75 2 0.059801 1.072604 -0.102606 11.00000 -1.20000 AFIX 0 C76 1 0.057163 1.213597 -0.120836 11.00000 0.03803 0.03228 = 0.05277 0.00393 0.00079 -0.00336 AFIX 13 H76 2 0.051345 1.266947 -0.114303 11.00000 -1.20000 AFIX 0 C77 1 0.080648 1.215387 -0.152131 11.00000 0.02975 0.03241 = 0.05105 0.00770 -0.00091 -0.00289 AFIX 13 H77 2 0.098271 1.244353 -0.140542 11.00000 -1.20000 AFIX 0 C78 1 0.003822 1.213895 -0.135079 11.00000 0.03455 0.03022 = 0.05343 0.00373 0.00602 -0.00413 AFIX 13 H78 2 0.007275 1.268146 -0.127133 11.00000 -1.20000 AFIX 0 C79 1 0.083833 1.068352 -0.048839 11.00000 0.03842 0.03229 = 0.04862 0.00188 -0.00094 0.00093 AFIX 23 H79A 2 0.065734 1.072569 -0.032597 11.00000 -1.20000 H79B 2 0.089349 1.014016 -0.050603 11.00000 -1.20000 AFIX 0 C80 1 -0.134949 0.976247 -0.160628 11.00000 0.02740 0.02533 = 0.04229 0.00163 0.00436 -0.00036 AFIX 13 H80 2 -0.156320 0.959410 -0.162213 11.00000 -1.20000 AFIX 0 C81 1 -0.129565 1.021083 -0.198101 11.00000 0.03484 0.02794 = 0.04685 0.00683 0.00033 -0.00066 AFIX 13 H81 2 -0.145228 1.061448 -0.201225 11.00000 -1.20000 AFIX 0 C82 1 -0.097908 1.059783 -0.194994 11.00000 0.03482 0.02969 = 0.04783 0.00746 0.00554 -0.00231 AFIX 13 H82 2 -0.081852 1.020303 -0.195544 11.00000 -1.20000 AFIX 0 C83 1 -0.095452 1.102834 -0.156094 11.00000 0.03267 0.02664 = 0.05139 0.00622 0.00792 0.00043 AFIX 13 H83 2 -0.109955 1.146092 -0.156488 11.00000 -1.20000 AFIX 0 C84 1 -0.100439 1.050183 -0.119564 11.00000 0.03111 0.02417 = 0.04619 0.00219 0.00868 -0.00103 AFIX 13 H84 2 -0.085820 1.007208 -0.119697 11.00000 -1.20000 AFIX 0 C85 1 -0.098488 1.089507 -0.078352 11.00000 0.03600 0.02827 = 0.05298 -0.00050 0.01216 -0.00722 AFIX 23 H85A 2 -0.078310 1.111824 -0.073743 11.00000 -1.20000 H85B 2 -0.113314 1.131243 -0.078039 11.00000 -1.20000 AFIX 0 C86 1 -0.088248 0.531906 -0.166213 11.00000 0.02278 0.02240 = 0.03062 -0.00272 0.00444 0.00313 AFIX 13 H86 2 -0.071708 0.558986 -0.179792 11.00000 -1.20000 AFIX 0 C87 1 -0.146333 0.715217 -0.173799 11.00000 0.02181 0.01919 = 0.02998 -0.00290 0.00662 0.00090 AFIX 13 H87 2 -0.167902 0.725647 -0.169152 11.00000 -1.20000 AFIX 0 C88 1 -0.015134 1.177113 -0.104283 11.00000 0.03675 0.03311 = 0.05579 0.00012 0.00888 -0.00248 AFIX 13 H88 2 -0.017576 1.121987 -0.111017 11.00000 -1.20000 AFIX 0 C89 1 -0.003551 1.185079 -0.061713 11.00000 0.04607 0.04154 = 0.05900 -0.00041 0.00991 -0.00609 AFIX 23 H89A 2 -0.016843 1.158241 -0.043069 11.00000 -1.20000 H89B 2 0.016680 1.162439 -0.058621 11.00000 -1.20000 AFIX 0 C90 1 -0.011512 1.211403 -0.176193 11.00000 0.03380 0.03235 = 0.05378 0.00864 0.00576 -0.00079 AFIX 13 H90 2 -0.012902 1.157530 -0.185782 11.00000 -1.20000 AFIX 0 C91 1 -0.041830 1.244216 -0.175249 11.00000 0.03810 0.03335 = 0.06266 0.00980 0.00764 -0.00366 AFIX 13 H91 2 -0.039728 1.299221 -0.168042 11.00000 -1.20000 AFIX 0 C92 1 0.012958 0.471354 -0.180070 11.00000 0.02528 0.03877 = 0.03693 -0.00513 0.00429 -0.00175 AFIX 13 H92 2 0.012145 0.526407 -0.187576 11.00000 -1.20000 AFIX 0 C93 1 -0.059983 1.207517 -0.143866 11.00000 0.03831 0.02986 = 0.06003 0.00446 0.01134 -0.00075 AFIX 13 H93 2 -0.079728 1.233997 -0.143015 11.00000 -1.20000 AFIX 0 C94 1 -0.070301 0.579771 -0.097859 11.00000 0.02389 0.02613 = 0.03060 -0.00054 0.00415 0.00182 AFIX 13 H94 2 -0.052995 0.605293 -0.110519 11.00000 -1.20000 AFIX 0 C95 1 -0.076754 0.619530 -0.058365 11.00000 0.02871 0.03261 = 0.03471 -0.00362 0.00356 0.00213 AFIX 23 H95A 2 -0.059058 0.616104 -0.039248 11.00000 -1.20000 H95B 2 -0.080943 0.673920 -0.063766 11.00000 -1.20000 AFIX 0 C96 1 -0.000129 0.458202 -0.139890 11.00000 0.01622 0.02540 = 0.03805 -0.00223 0.00712 -0.00304 AFIX 13 H96 2 -0.004192 0.402608 -0.137147 11.00000 -1.20000 AFIX 6 O37W 5 -0.124167 0.425832 -0.019451 11.00000 0.06292 0.08163 = 0.06284 -0.03002 -0.01073 0.01787 H37A 2 -0.131929 0.382906 -0.027785 11.00000 -1.50000 H37B 2 -0.136318 0.442233 -0.001363 11.00000 -1.50000 AFIX 0 O38W 5 0.076501 1.283766 0.033720 10.50000 0.07003 0.07690 = 0.05844 0.01944 -0.00363 -0.01009 PART 2 O39W 5 -0.353636 0.762532 -0.513860 10.50000 0.03421 0.03351 = 0.05192 -0.00279 -0.00044 -0.00339 PART 0 O135 5 0.032677 0.486750 -0.032298 11.00000 0.06278 0.08808 = 0.07458 0.00367 -0.00146 -0.00649 HKLF 4 REM 1 in C2 New: C2 REM R1 = 0.0524 for 44587 Fo > 4sig(Fo) and 0.0530 for all 45126 data REM 3236 parameters refined using 16927 restraints END WGHT 0.0852 419.3863 REM Highest difference peak 2.273, deepest hole -1.476, 1-sigma level 0.181 Q1 1 -0.2343 1.0849 -0.2992 11.00000 0.05 2.27 Q2 1 -0.3494 0.6790 -0.4926 11.00000 0.05 2.01 Q3 1 -0.2505 0.2253 -0.3800 11.00000 0.05 2.00 Q4 1 -0.0739 0.4416 -0.0150 11.00000 0.05 1.92 Q5 1 -0.3130 1.0897 -0.2832 11.00000 0.05 1.84 Q6 1 -0.2059 1.1757 -0.1001 11.00000 0.05 1.76 Q7 1 -0.2371 1.4584 -0.1148 11.00000 0.05 1.71 Q8 1 -0.3554 0.7338 -0.2290 11.00000 0.05 1.71 Q9 1 -0.2921 0.6942 -0.1180 11.00000 0.05 1.62 Q10 1 -0.2144 0.7199 -0.1337 11.00000 0.05 1.61 Q11 1 -0.2798 0.6792 -0.3940 11.00000 0.05 1.60 Q12 1 -0.1973 0.5140 -0.3707 11.00000 0.05 1.57 Q13 1 -0.3211 0.6800 -0.3879 11.00000 0.05 1.54 Q14 1 -0.2389 0.7222 -0.1108 11.00000 0.05 1.51 Q15 1 0.0779 0.7007 -0.2689 11.00000 0.05 1.50 Q16 1 -0.2673 1.0040 -0.1399 11.00000 0.05 1.48 Q17 1 0.0741 1.2421 -0.0242 11.00000 0.05 1.45 Q18 1 0.1394 0.6620 -0.2987 11.00000 0.05 1.45 Q19 1 -0.3223 0.8767 -0.1362 11.00000 0.05 1.45 Q20 1 -0.3425 0.9949 -0.3856 11.00000 0.05 1.43 ; _shelx_res_checksum 23776 _shelx_fab_file ; -53 -1 -1 26.4492 -17.3206 -53 -1 0 2.7318 -15.9570 -53 1 1 -4.3301 3.4926 -53 1 2 -0.2231 18.4194 -53 1 3 10.9822 -1.9987 -53 1 4 -0.2859 0.9110 -52 -4 -1 15.8870 -3.8555 -52 -4 0 3.4338 -0.9860 -52 -2 -5 2.2752 1.8768 -52 -2 -4 -12.7394 13.4125 -52 -2 -3 12.7069 -3.8137 -52 -2 -2 15.0018 -65.6967 -52 -2 -1 45.8706 9.2736 -52 -2 0 10.9611 -13.7319 -52 0 1 -4.8466 0.0747 -52 0 2 -13.8191 -0.0852 -52 0 3 7.2394 -0.1586 -52 0 4 0.4069 0.0538 -52 0 5 -0.8565 -0.0902 -52 0 6 -25.5236 0.0951 -52 0 7 -13.7430 0.0534 -52 0 8 1.8460 -0.0080 -52 0 9 -11.0555 -0.0214 -52 2 1 10.7911 16.9335 -52 2 2 52.0231 10.0335 -52 2 3 4.3262 0.2260 -52 2 4 -3.7899 -27.3903 -52 2 5 10.0333 11.4499 -52 2 6 -11.2001 -16.5277 -52 2 7 6.9500 -12.9671 -52 2 8 0.9288 9.0050 -52 4 1 -7.8066 14.1877 -52 4 2 -53.4582 -64.3882 -52 4 3 30.5914 16.5325 -52 4 4 0.0821 -14.7410 -52 4 5 10.8724 0.6002 -51 -5 -4 -4.7623 -12.1838 -51 -5 -3 10.1723 -11.4500 -51 -5 -2 -8.4482 -48.1303 -51 -5 -1 16.4908 5.4110 -51 -5 0 -14.7007 -3.9474 -51 -3 -7 17.4951 1.3326 -51 -3 -6 23.4696 -27.5822 -51 -3 -5 -7.5278 18.3867 -51 -3 -4 -24.0234 12.1889 -51 -3 -3 9.5089 -0.8870 -51 -3 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5.9017 48 2 8 0.7877 15.2442 48 2 9 -4.3916 15.6987 48 2 10 -1.8267 -17.0524 48 2 11 1.8596 -2.6366 48 2 12 0.4704 12.1655 48 2 13 -1.3862 -1.5898 48 2 14 5.9644 4.4601 48 4 0 37.3982 -50.5308 48 4 1 -4.3030 -8.6525 48 4 2 -53.5282 11.8203 48 4 3 -3.4819 13.4694 48 4 4 -7.5291 -2.6257 48 4 5 -23.2135 -22.6945 48 4 6 27.3520 2.4144 48 4 7 12.9839 -7.6694 48 4 8 -5.0823 -4.8016 48 4 9 9.2257 8.3908 48 4 10 -15.5266 -16.2524 48 4 11 5.3848 0.2480 48 4 12 6.8325 -11.2308 48 4 13 -2.0255 -1.5175 48 6 0 2.8490 22.9594 48 6 1 -6.9030 5.8363 48 6 2 -19.3169 -81.1136 48 6 3 -2.8572 8.5641 48 6 4 -2.8897 16.6967 48 6 5 2.8539 -13.7812 48 6 6 -20.3309 25.9739 48 6 7 3.5400 12.6165 48 6 8 4.7849 5.0635 48 6 9 6.7718 -4.8530 48 6 10 32.5809 5.1512 48 6 11 17.6907 8.1017 48 8 0 8.1370 -0.9191 48 8 1 -3.2556 13.5349 48 8 2 -67.1270 28.7684 48 8 3 10.0829 29.0078 48 8 4 -0.3536 10.3283 48 8 5 -8.7292 8.2804 48 8 6 40.3969 -48.9897 49 -7 -9 -12.4571 -3.9441 49 -7 -8 -10.2044 5.7687 49 -7 -7 -29.6013 15.7155 49 -7 -6 -109.1253 39.5471 49 -7 -5 16.7184 21.4765 49 -7 -4 43.0425 -15.7581 49 -7 -3 -13.8006 13.2916 49 -7 -2 -95.3518 65.3306 49 -7 -1 -32.8747 14.2654 49 -5 -13 0.7488 6.0884 49 -5 -12 -4.4950 40.4494 49 -5 -11 7.8907 2.6122 49 -5 -10 -28.0792 -6.6508 49 -5 -9 -4.9152 1.3125 49 -5 -8 10.1075 -4.0711 49 -5 -7 -7.5813 -15.7836 49 -5 -6 18.4963 -28.7482 49 -5 -5 -17.8125 5.0916 49 -5 -4 -22.0922 27.8161 49 -5 -3 13.7958 2.1300 49 -5 -2 -38.3034 0.7429 49 -5 -1 12.8803 -3.5034 49 -3 -15 -2.6174 14.1000 49 -3 -14 -18.5411 -27.1224 49 -3 -13 6.3729 -1.1881 49 -3 -12 18.5813 -15.6162 49 -3 -11 7.6510 25.5203 49 -3 -10 -23.0858 2.0568 49 -3 -9 -14.1924 -9.8981 49 -3 -8 -17.5591 11.8758 49 -3 -7 -8.6453 47.0673 49 -3 -6 -0.0843 15.9271 49 -3 -5 14.0936 -7.0235 49 -3 -4 -24.0441 34.5498 49 -3 -3 -12.0121 6.1190 49 -3 -2 78.5043 88.2067 49 -3 -1 29.5722 4.9944 49 -1 -16 -15.8236 -2.8960 49 -1 -15 0.9466 2.1130 49 -1 -14 -23.7175 22.3331 49 -1 -13 5.1483 7.9056 49 -1 -12 -0.3411 -5.4862 49 -1 -11 5.7486 3.3364 49 -1 -10 60.1095 24.2755 49 -1 -9 4.2927 12.4485 49 -1 -8 -27.4451 -17.0757 49 -1 -7 20.6100 -15.0576 49 -1 -6 8.9083 -41.4467 49 -1 -5 5.9178 -10.0405 49 -1 -4 5.7992 10.5757 49 -1 -3 26.8805 1.4304 49 -1 -2 14.3672 -48.3446 49 -1 -1 -7.9730 -17.0429 49 1 0 -17.2319 24.3369 49 1 1 46.0777 27.6584 49 1 2 -23.3939 40.6257 49 1 3 -8.5890 0.4224 49 1 4 3.2132 -0.1078 49 1 5 10.6066 -3.4369 49 1 6 -14.7442 34.2760 49 1 7 -5.1540 -7.3530 49 1 8 -16.4413 19.9285 49 1 9 -6.8068 -0.0438 49 1 10 -5.2558 0.7479 49 1 11 3.4832 -7.4247 49 1 12 -9.4322 0.1068 49 1 13 1.2361 1.8480 49 3 0 62.0901 23.7415 49 3 1 12.2258 -30.5594 49 3 2 29.2335 -20.1396 49 3 3 8.7949 5.1331 49 3 4 -34.5231 -3.9805 49 3 5 -4.8293 -29.2287 49 3 6 23.2094 27.6690 49 3 7 20.8437 2.6976 49 3 8 6.9092 -11.0154 49 3 9 5.2071 17.0660 49 3 10 -10.5541 -28.1825 49 3 11 11.7350 6.6900 49 3 12 15.4595 -9.1643 49 5 0 -22.3568 -7.2732 49 5 1 2.1227 -2.8391 49 5 2 0.4354 37.6731 49 5 3 7.0430 20.4218 49 5 4 -21.8817 -0.8823 49 5 5 -16.9108 0.8276 49 5 6 -10.7417 -24.4316 49 5 7 -8.7345 -6.5998 49 5 8 -1.9013 4.8983 49 5 9 12.4564 -3.2243 49 5 10 19.8999 13.7161 49 7 0 26.0007 24.9343 49 7 1 4.5814 13.2528 49 7 2 -127.2848 -61.2479 49 7 3 -18.0828 25.6719 49 7 4 1.1210 -8.7898 49 7 5 -5.0875 -6.6235 49 7 6 70.0476 37.0496 50 -6 -8 -11.0669 19.7535 50 -6 -7 8.9433 20.5775 50 -6 -6 13.1069 80.9705 50 -6 -5 -1.7319 -18.5455 50 -6 -4 -6.8841 -13.1896 50 -6 -3 7.7024 30.0720 50 -6 -2 9.9938 54.1307 50 -6 -1 0.0009 28.2171 50 -4 -12 36.7202 11.3703 50 -4 -11 -4.7604 12.2249 50 -4 -10 -1.1393 15.8484 50 -4 -9 -3.9199 -5.7031 50 -4 -8 -19.5500 -13.0960 50 -4 -7 -38.6711 10.0113 50 -4 -6 -17.0074 -10.4097 50 -4 -5 8.6651 10.1693 50 -4 -4 -9.6013 25.7134 50 -4 -3 6.4759 -13.6264 50 -4 -2 -45.2459 87.6843 50 -4 -1 -6.0148 -4.8036 50 -2 -14 -66.7212 7.3249 50 -2 -13 -0.3067 1.6104 50 -2 -12 9.0651 -24.7798 50 -2 -11 13.7233 5.9795 50 -2 -10 0.7911 79.9614 50 -2 -9 -10.9211 9.8843 50 -2 -8 1.3899 -15.7101 50 -2 -7 26.4639 21.3984 50 -2 -6 13.7328 10.7235 50 -2 -5 8.5125 -12.0923 50 -2 -4 -6.9332 36.5384 50 -2 -3 12.2929 15.4040 50 -2 -2 86.5631 -17.3822 50 -2 -1 20.2837 -28.5417 50 0 0 -7.6290 -0.0068 50 0 1 -2.4606 0.1312 50 0 2 -14.6310 0.0685 50 0 3 -5.0210 -0.1080 50 0 4 -17.4397 0.0360 50 0 5 -5.0527 -0.1406 50 0 6 -28.4264 -0.0250 50 0 7 0.0553 0.0694 50 0 8 -24.6601 0.0482 50 0 9 -2.2536 -0.1176 50 0 10 -18.9133 -0.0179 50 0 11 3.9076 0.0353 50 2 0 8.0308 43.3269 50 2 1 62.3474 -19.2711 50 2 2 28.4878 69.0163 50 2 3 8.2715 10.1261 50 2 4 -18.1233 -26.5300 50 2 5 11.2914 -14.0097 50 2 6 -6.5212 37.9045 50 2 7 5.8011 1.8447 50 2 8 16.1083 14.7569 50 2 9 -4.2112 12.6347 50 2 10 -4.1537 -14.8769 50 2 11 -0.4486 -0.3947 50 4 0 19.7174 -21.0612 50 4 1 4.2653 -5.3975 50 4 2 -64.1671 -2.2852 50 4 3 -5.2935 13.2918 50 4 4 -10.8308 -6.0522 50 4 5 -30.1141 -17.9786 50 4 6 34.7247 -16.1833 50 4 7 12.3507 -16.6968 50 4 8 0.7487 -7.9400 50 4 9 6.9908 10.4898 50 6 0 -9.8931 37.9095 50 6 1 6.3391 4.4927 50 6 2 -1.2087 -83.0406 50 6 3 -2.4161 1.7325 50 6 4 9.7459 6.4605 50 6 5 2.6817 0.6289 51 -5 -7 -4.4246 -10.6426 51 -5 -6 19.1984 -30.0692 51 -5 -5 -15.3848 6.3571 51 -5 -4 -7.8353 29.7991 51 -5 -3 30.9999 12.5140 51 -5 -2 -34.2179 -22.5041 51 -5 -1 13.0497 -6.2903 51 -3 -11 4.0893 10.0494 51 -3 -10 -19.5654 14.0374 51 -3 -9 -11.0965 -4.5537 51 -3 -8 -17.1280 22.8797 51 -3 -7 -11.3361 24.5328 51 -3 -6 -4.9187 -4.5373 51 -3 -5 14.1125 -18.8924 51 -3 -4 -27.6733 34.5272 51 -3 -3 -1.0859 -18.3765 51 -3 -2 66.4522 86.7781 51 -3 -1 14.3336 -5.7441 51 -1 -12 5.7844 0.3301 51 -1 -11 2.8487 2.5422 51 -1 -10 78.9922 17.1783 51 -1 -9 0.1088 5.8774 51 -1 -8 -19.5405 -11.7129 51 -1 -7 10.6502 -6.3711 51 -1 -6 11.0939 -27.0312 51 -1 -5 4.5497 -4.6489 51 -1 -4 5.0324 1.7433 51 -1 -3 22.1116 2.7263 51 -1 -2 10.1510 -41.9912 51 -1 -1 -7.4053 -5.4613 51 1 0 -6.1325 24.9464 51 1 1 41.5440 25.9341 51 1 2 -33.0541 38.5382 51 1 3 -3.8241 -3.8524 51 1 4 -5.3564 5.3822 51 1 5 1.4858 1.9072 51 1 6 -25.5469 22.0214 51 1 7 -0.3093 -9.7787 51 1 8 -7.6416 28.9417 51 1 9 -3.8661 -0.0430 51 3 0 21.9667 4.2062 51 3 1 16.1501 -16.1216 51 3 2 32.4193 -25.2452 51 3 3 9.5089 0.8870 51 3 4 -24.0234 -12.1889 51 3 5 -7.5278 -18.3867 51 3 6 23.4696 27.5822 51 3 7 17.4951 -1.3326 51 5 0 -14.7007 3.9474 51 5 1 16.4908 -5.4110 51 5 2 -8.4482 48.1303 51 5 3 10.1723 11.4500 51 5 4 -4.7623 12.1838 52 -4 -5 10.8724 -0.6002 52 -4 -4 0.0821 14.7410 52 -4 -3 30.5914 -16.5325 52 -4 -2 -53.4582 64.3882 52 -4 -1 -7.8066 -14.1877 52 -2 -8 0.9288 -9.0050 52 -2 -7 6.9500 12.9671 52 -2 -6 -11.2001 16.5277 52 -2 -5 10.0333 -11.4499 52 -2 -4 -3.7899 27.3903 52 -2 -3 4.3262 -0.2260 52 -2 -2 52.0231 -10.0335 52 -2 -1 10.7911 -16.9335 52 0 0 -6.6588 -0.0865 52 0 1 -2.7571 0.1383 52 0 2 -16.5362 0.0977 52 0 3 0.2894 -0.0514 52 0 4 -19.2994 -0.0178 52 0 5 -13.2682 -0.1188 52 0 6 -29.0286 -0.0452 52 2 0 10.9611 13.7319 52 2 1 45.8706 -9.2736 52 2 2 15.0018 65.6967 52 2 3 12.7069 3.8137 52 2 4 -12.7394 -13.4125 52 2 5 2.2752 -1.8768 52 4 0 3.4338 0.9860 52 4 1 15.8870 3.8555 53 -1 -4 -0.2859 -0.9110 53 -1 -3 10.9822 1.9987 53 -1 -2 -0.2231 -18.4194 53 -1 -1 -4.3301 -3.4926 53 1 0 2.7318 15.9570 53 1 1 26.4492 17.3206 0 0 0 0.0 0.0 ; _shelx_fab_checksum 64511 _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' 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 Mo1 Mo -0.23731(2) 0.77203(5) -0.38834(3) 0.012 Uani 1 1 d . . . . . Mo2 Mo -0.24916(2) 0.96342(5) -0.39081(3) 0.016 Uani 1 1 d . . . . . Mo3 Mo -0.28331(2) 0.41432(5) -0.36799(3) 0.013 Uani 1 1 d . . . . . Mo4 Mo -0.25723(2) 1.45558(5) -0.11028(3) 0.018 Uani 1 1 d . . . . . Mo5 Mo -0.30305(2) 0.67992(5) -0.39158(3) 0.018 Uani 1 1 d . . . . . Mo6 Mo -0.28823(2) 1.00040(5) -0.13729(3) 0.016 Uani 1 1 d . . . . . Mo7 Mo -0.32321(2) 0.99221(5) -0.38581(3) 0.016 Uani 1 1 d . . . . . Mo8 Mo -0.16179(2) 0.38994(5) -0.35946(3) 0.015 Uani 1 1 d . . . . . Mo9 Mo -0.21891(2) 0.51318(5) -0.36620(3) 0.012 Uani 1 1 d . . . . . Mo10 Mo -0.22177(2) 0.90858(5) -0.13485(3) 0.017 Uani 1 1 d . . . . . Mo11 Mo -0.35856(2) 0.82523(5) -0.36861(3) 0.017 Uani 1 1 d . . . . . Mo12 Mo -0.18091(2) 1.47534(6) -0.10960(3) 0.021 Uani 1 1 d . . . . . Mo13 Mo -0.31272(2) 0.69826(5) -0.11462(3) 0.017 Uani 1 1 d . . . . . Mo14 Mo -0.26852(2) 0.22647(5) -0.37537(3) 0.016 Uani 1 1 d . . . . . Mo15 Mo -0.19545(2) 0.20427(5) -0.38615(3) 0.015 Uani 1 1 d . . . . . Mo16 Mo -0.34392(2) 0.87106(5) -0.13309(3) 0.017 Uani 1 1 d . . . . . Mo17 Mo -0.23374(2) 0.71971(5) -0.13674(3) 0.017 Uani 1 1 d . . . . . Mo18 Mo -0.27001(2) 1.25264(6) -0.10563(3) 0.020 Uani 1 1 d . . . . . Mo19 Mo -0.20564(2) 1.16753(6) -0.12813(3) 0.023 Uani 1 1 d . . . . . Mo20 Mo -0.15031(2) 1.30282(6) -0.12415(3) 0.023 Uani 1 1 d . . . . . P1 P -0.30063(6) 0.84480(15) -0.44208(8) 0.014 Uani 1 1 d . U . . . P2 P -0.29008(6) 0.84611(15) -0.32915(8) 0.014 Uani 1 1 d . U . . . P3 P -0.22636(6) 0.35784(14) -0.42812(8) 0.011 Uani 1 1 d . U . . . P4 P -0.22382(6) 0.33499(14) -0.31390(8) 0.012 Uani 1 1 d . U . . . P5 P -0.27649(6) 0.84645(15) -0.07437(8) 0.015 Uani 1 1 d . U . . . P6 P -0.28346(6) 0.82792(15) -0.18782(8) 0.015 Uani 1 1 d . U . . . P7 P -0.20862(7) 1.32203(17) -0.05852(9) 0.021 Uani 1 1 d . U . . . P8 P -0.21859(7) 1.34057(17) -0.17088(9) 0.020 Uani 1 1 d . U . . . Na1 Na -0.21036(10) 0.6676(2) -0.28226(13) 0.021 Uani 1 1 d . U . . . Na2 Na -0.34636(9) 0.5022(2) -0.43831(14) 0.022 Uani 1 1 d . U . . . Na3 Na -0.15839(10) 1.0012(3) -0.06094(16) 0.027 Uani 1 1 d . U . . . Na4 Na -0.20430(10) 1.0713(2) 0.01886(14) 0.021 Uani 1 1 d . U . . . Na5 Na -0.23294(10) 0.6404(3) -0.46290(13) 0.021 Uani 1 1 d . U . . . Na6 Na -0.21914(10) 0.8648(3) -0.29634(13) 0.022 Uani 1 1 d . U . . . Na7 Na -0.07056(11) 0.4624(3) -0.51571(15) 0.032 Uani 1 1 d . U . . . Na8 Na 0.17414(13) 0.8017(3) -0.44990(16) 0.035 Uani 1 1 d . U . . . Na9 Na 0.20459(12) 0.7884(3) -0.27958(16) 0.035 Uani 1 1 d . U . . . Na10 Na -0.11349(12) 0.4440(3) -0.25717(16) 0.033 Uani 1 1 d . U . . . Na11 Na -0.20582(13) 1.0804(3) -0.47546(16) 0.034 Uani 1 1 d . U . . . Na12 Na -0.34919(13) 0.8543(3) -0.26008(17) 0.039 Uani 1 1 d . U . . . Na13 Na -0.32246(15) 1.1234(3) -0.04426(17) 0.040 Uani 1 1 d . U . . . Na14 Na -0.23037(15) 0.5299(3) -0.19619(17) 0.042 Uani 1 1 d . U . . . Na15 Na -0.28299(16) 0.5745(3) -0.28864(18) 0.047 Uani 1 1 d . U . . . Na16 Na -0.34994(15) 0.9091(3) -0.52659(16) 0.045 Uani 1 1 d . U . . . Na17 Na -0.24254(16) 1.0439(4) -0.22409(19) 0.049 Uani 1 1 d . U . . . Na18 Na -0.27746(14) 0.9895(3) 0.00343(18) 0.042 Uani 1 1 d . U . . . Na19 Na -0.15412(17) 1.2531(4) -0.2891(2) 0.056 Uani 1 1 d . U . . . Na20 Na -0.17699(13) 0.7781(4) -0.0558(2) 0.048 Uani 1 1 d . U . . . Na21 Na 0.11671(18) 0.6414(4) -0.2737(2) 0.061 Uani 1 1 d . U . . . Na22 Na 0.0940(2) 1.2410(5) -0.0290(3) 0.072 Uani 1 1 d . U . . . Na23 Na 0.0993(2) 1.2251(5) -0.2477(3) 0.086 Uani 1 1 d . U . . . O1 O -0.13352(17) 0.3848(4) -0.3230(2) 0.020 Uani 1 1 d . U . . . O1W O -0.2339(2) 1.1807(5) 0.0106(3) 0.037 Uani 1 1 d . U . . . O2 O -0.14375(17) 0.4203(5) -0.4014(2) 0.021 Uani 1 1 d . U . . . O2W O -0.2383(2) 1.0429(5) -0.0378(3) 0.028 Uani 1 1 d . U . . . O3 O -0.16714(16) 0.2850(4) -0.3732(2) 0.019 Uani 1 1 d . U . . . O3W O -0.17366(19) 0.9648(5) 0.0067(3) 0.026 Uani 1 1 d . U . . . O4 O -0.20642(16) 0.4076(4) -0.3986(2) 0.015 Uani 1 1 d . U . . . O4W O -0.1642(2) 1.1307(6) -0.0188(3) 0.036 Uani 1 1 d . U . . . O5 O -0.18079(17) 0.4816(4) -0.3431(2) 0.017 Uani 1 1 d . U . . . O5W O -0.1928(2) 0.5719(5) -0.2385(3) 0.027 Uani 1 1 d . U . . . O6 O -0.20794(17) 0.5757(4) -0.4029(2) 0.017 Uani 1 1 d . U . . . O6W O -0.4015(2) 0.8590(5) -0.2513(3) 0.034 Uani 1 1 d . U . . . O7 O -0.22908(18) 0.5689(4) -0.3258(2) 0.020 Uani 1 1 d . U . . . O7W O -0.3415(2) 0.9815(6) -0.2404(3) 0.039 Uani 1 1 d . U . . . O8 O -0.25757(16) 0.4888(4) -0.3897(2) 0.015 Uani 1 1 d . U . . . O8W O -0.2871(3) 1.0404(6) -0.2674(3) 0.049 Uani 1 1 d . U . . . O9 O -0.23842(15) 0.4088(4) -0.3298(2) 0.014 Uani 1 1 d . U . . . O9W O -0.2279(3) 1.1417(6) -0.2703(4) 0.052 Uani 1 1 d . U . . . O10 O -0.29817(17) 0.4624(4) -0.3279(2) 0.019 Uani 1 1 d . U . . . O10W O -0.2075(2) 0.9755(5) -0.2599(3) 0.033 Uani 1 1 d . U . . . O11 O -0.31190(16) 0.4141(4) -0.4053(2) 0.019 Uani 1 1 d . U . . . O11W O -0.3509(2) 0.7142(6) -0.2680(3) 0.041 Uani 1 1 d . U . . . O12 O -0.28582(17) 0.3139(4) -0.3475(2) 0.018 Uani 1 1 d . U . . . O12W O -0.3477(3) 1.1702(7) 0.0140(4) 0.058 Uani 1 1 d . U . . . O13 O -0.29710(17) 0.2110(4) -0.4119(3) 0.020 Uani 1 1 d . U . . . O13W O -0.2863(2) 1.1157(6) 0.0165(3) 0.037 Uani 1 1 d . U . . . O14 O -0.27565(18) 0.1669(4) -0.3357(3) 0.024 Uani 1 1 d . U . . . O14W O -0.3282(2) 0.9938(5) -0.0264(3) 0.033 Uani 1 1 d . U . . . O15 O -0.23616(16) 0.1747(4) -0.3996(2) 0.018 Uani 1 1 d . U . . . O15W O -0.1127(2) 0.3088(6) -0.2466(3) 0.039 Uani 1 1 d . U . . . O16 O -0.22702(16) 0.2718(4) -0.3472(2) 0.016 Uani 1 1 d . U . . . O16W O -0.1643(2) 0.4306(5) -0.2409(3) 0.029 Uani 1 1 d . U . . . O17 O -0.24012(18) 0.3071(4) -0.2769(2) 0.021 Uani 1 1 d . U . . . O17W O 0.20647(19) 0.8726(5) -0.2232(3) 0.030 Uani 1 1 d . U . . . O18 O -0.18770(17) 0.1509(4) -0.3425(2) 0.021 Uani 1 1 d . U . . . O18W O 0.20195(19) 0.6863(5) -0.2332(3) 0.029 Uani 1 1 d . U . . . O19 O -0.17793(17) 0.1539(4) -0.4229(2) 0.020 Uani 1 1 d . U . . . O19W O 0.1514(3) 0.7018(7) -0.4853(4) 0.058 Uani 1 1 d . U . . . O20 O -0.20826(16) 0.2865(4) -0.4351(2) 0.016 Uani 1 1 d . U . . . O20W O 0.20691(19) 0.8519(5) -0.4988(3) 0.028 Uani 1 1 d . U . . . O21 O -0.23336(16) 0.3977(4) -0.4691(2) 0.016 Uani 1 1 d . U . . . O21W O -0.0586(3) 0.3444(9) -0.5513(4) 0.070 Uani 1 1 d . U . . . O22 O -0.25644(17) 0.3375(4) -0.4094(2) 0.018 Uani 1 1 d . U . . . O22W O -0.1206(2) 0.4328(6) -0.5289(3) 0.035 Uani 1 1 d . U . . . O23 O -0.19066(18) 0.3484(4) -0.3059(2) 0.019 Uani 1 1 d . U . . . O23W O -0.0838(2) 0.3801(7) -0.4542(3) 0.044 Uani 1 1 d . U . . . O24 O -0.31642(18) 0.6111(5) -0.4247(3) 0.023 Uani 1 1 d . U . . . O24W O -0.3362(2) 1.0362(6) -0.5320(3) 0.039 Uani 1 1 d . U . . . O25 O -0.33858(17) 0.7324(4) -0.3792(2) 0.021 Uani 1 1 d . U . . . O25W O -0.3651(3) 0.7906(9) -0.5478(5) 0.018 Uani 0.5 1 d . U P A 1 O26 O -0.38086(19) 0.8028(5) -0.3302(3) 0.025 Uani 1 1 d . U . . . O26W O -0.26430(18) 0.5332(4) -0.4707(2) 0.021 Uani 1 1 d . U . . . O27 O -0.38323(19) 0.8248(5) -0.4109(3) 0.028 Uani 1 1 d . U . . . O27W O -0.32964(18) 0.4834(5) -0.5074(3) 0.025 Uani 1 1 d . U . . . O28 O -0.35446(17) 0.9342(4) -0.3606(2) 0.021 Uani 1 1 d . U . . . O28W O -0.20593(18) 0.7821(5) -0.2423(2) 0.023 Uani 1 1 d . U . . . O29 O -0.32251(17) 0.8304(4) -0.3193(2) 0.019 Uani 1 1 d . U . . . O29W O -0.26070(18) 0.6859(4) -0.2659(2) 0.023 Uani 1 1 d . U . . . O30 O -0.26834(16) 0.8568(4) -0.4276(2) 0.017 Uani 1 1 d . U . . . O30W O -0.2552(2) 0.4842(5) -0.2546(3) 0.029 Uani 1 1 d . U . . . O31 O -0.27978(17) 0.7833(4) -0.3584(2) 0.018 Uani 1 1 d . U . . . O31W O -0.27150(18) 0.6944(4) -0.5028(2) 0.021 Uani 1 1 d . U . . . O32 O -0.32074(19) 1.0595(5) -0.3478(3) 0.025 Uani 1 1 d . U . . . O32W O -0.2081(2) 0.6016(5) -0.5213(3) 0.031 Uani 1 1 d . U . . . O33 O -0.28576(16) 1.0059(4) -0.4127(2) 0.018 Uani 1 1 d . U . . . O33W O -0.2079(2) 0.8320(6) -0.0045(3) 0.035 Uani 1 1 d . U . . . O34 O -0.28728(16) 0.9241(4) -0.3495(2) 0.018 Uani 1 1 d . U . . . O34W O 0.1429(3) 1.2677(7) -0.0240(4) 0.061 Uani 1 1 d . U . . . O35 O -0.22700(17) 0.9867(5) -0.4296(3) 0.022 Uani 1 1 d . U . . . O35W O -0.1701(3) 1.1778(7) -0.2367(4) 0.052 Uani 1 1 d . U . . . O36 O -0.23061(16) 0.8734(4) -0.3679(2) 0.017 Uani 1 1 d . U . . . O36W O 0.0868(3) 1.3613(7) -0.0563(4) 0.061 Uani 1 1 d . U . . . O37 O -0.21887(17) 0.7307(4) -0.3472(2) 0.019 Uani 1 1 d . U . . . O38 O -0.21248(16) 0.7679(4) -0.4271(2) 0.017 Uani 1 1 d . U . . . O40W O -0.3129(3) 0.5930(7) -0.2349(4) 0.058 Uani 1 1 d . U . . . O39 O -0.26224(17) 0.6898(4) -0.4086(2) 0.019 Uani 1 1 d . U . . . O40 O -0.26984(17) 0.8437(4) -0.2899(2) 0.020 Uani 1 1 d . U . . . O41 O -0.30766(17) 0.7605(4) -0.4462(2) 0.019 Uani 1 1 d . U . . . O42 O -0.32301(16) 0.8780(4) -0.4119(2) 0.018 Uani 1 1 d . U . . . O43 O -0.30710(17) 0.8861(5) -0.4831(2) 0.021 Uani 1 1 d . U . . . O44 O -0.34465(17) 1.0345(4) -0.4239(3) 0.022 Uani 1 1 d . U . . . O45 O -0.23845(17) 1.0235(4) -0.3526(3) 0.022 Uani 1 1 d . U . . . O46 O -0.30212(18) 1.0623(5) -0.1022(3) 0.023 Uani 1 1 d . U . . . O47 O -0.28095(18) 1.0565(4) -0.1780(3) 0.022 Uani 1 1 d . U . . . O48 O -0.32461(18) 0.9543(4) -0.1595(2) 0.021 Uani 1 1 d . U . . . O49 O -0.29918(17) 0.9018(4) -0.0956(2) 0.019 Uani 1 1 d . U . . . O50 O -0.26694(18) 0.9003(4) -0.1736(2) 0.020 Uani 1 1 d . U . . . O51 O -0.24886(18) 0.9815(4) -0.1138(2) 0.021 Uani 1 1 d . U . . . O52 O -0.26531(18) 0.8795(4) -0.0333(2) 0.021 Uani 1 1 d . U . . . O53 O -0.29228(17) 0.7715(4) -0.0672(2) 0.019 Uani 1 1 d . U . . . O54 O -0.25035(17) 0.8293(4) -0.1023(2) 0.018 Uani 1 1 d . U . . . O55 O -0.21212(18) 0.8075(5) -0.1533(2) 0.022 Uani 1 1 d . U . . . O56 O -0.19446(19) 0.9173(5) -0.0963(3) 0.025 Uani 1 1 d . U . . . O57 O -0.20800(18) 0.9554(5) -0.1756(3) 0.024 Uani 1 1 d . U . . . O58 O -0.27128(17) 0.6808(4) -0.1241(2) 0.018 Uani 1 1 d . U . . . O59 O -0.22196(19) 0.6539(5) -0.1708(3) 0.025 Uani 1 1 d . U . . . O60 O -0.32826(19) 0.6566(5) -0.1583(3) 0.026 Uani 1 1 d . U . . . O61 O -0.34368(18) 0.7723(5) -0.1064(2) 0.021 Uani 1 1 d . U . . . O62 O -0.30748(18) 0.8050(4) -0.1583(2) 0.021 Uani 1 1 d . U . . . O63 O -0.36245(18) 0.9178(5) -0.0961(3) 0.028 Uani 1 1 d . U . . . O64 O -0.30052(18) 0.8441(4) -0.2293(2) 0.021 Uani 1 1 d . U . . . O65 O -0.21244(17) 0.6995(4) -0.0934(2) 0.021 Uani 1 1 d . U . . . O66 O -0.31973(19) 0.6336(4) -0.0778(3) 0.023 Uani 1 1 d . U . . . O67 O -0.3698(2) 0.8557(5) -0.1715(3) 0.028 Uani 1 1 d . U . . . O68 O -0.26178(18) 0.7630(4) -0.1917(2) 0.021 Uani 1 1 d . U . . . O69 O -0.28874(18) 1.2278(5) -0.1501(3) 0.024 Uani 1 1 d . U . . . O70 O -0.2948(2) 1.2302(5) -0.0692(3) 0.030 Uani 1 1 d . U . . . O71 O -0.2749(2) 1.3594(5) -0.1081(3) 0.032 Uani 1 1 d . U . . . O72 O -0.22902(19) 1.2728(5) -0.1460(3) 0.027 Uani 1 1 d . U . . . O73 O -0.2393(2) 1.2840(5) -0.0524(3) 0.031 Uani 1 1 d . U . . . O74 O -0.2427(2) 1.1677(5) -0.0988(3) 0.030 Uani 1 1 d . U . . . O75 O -0.2163(2) 1.1203(5) -0.1712(3) 0.028 Uani 1 1 d . U . . . O76 O -0.1875(2) 1.1033(5) -0.0971(3) 0.028 Uani 1 1 d . U . . . O77 O -0.1713(2) 1.2204(5) -0.1500(3) 0.029 Uani 1 1 d . U . . . O78 O -0.18772(19) 1.2687(5) -0.0809(3) 0.026 Uani 1 1 d . U . . . O79 O -0.12926(19) 1.3260(5) -0.1642(3) 0.032 Uani 1 1 d . U . . . O80 O -0.1527(2) 1.3966(5) -0.0942(3) 0.029 Uani 1 1 d . U . . . O81 O -0.1633(2) 1.5158(5) -0.1501(3) 0.028 Uani 1 1 d . U . . . O82 O -0.1719(2) 1.5343(6) -0.0692(3) 0.036 Uani 1 1 d . U . . . O83 O -0.2216(2) 1.5062(5) -0.1247(3) 0.032 Uani 1 1 d . U . . . O84 O -0.2633(2) 1.4906(5) -0.0627(3) 0.031 Uani 1 1 d . U . . . O85 O -0.2817(2) 1.5044(5) -0.1413(3) 0.033 Uani 1 1 d . U . . . O86 O -0.18901(19) 1.3719(5) -0.1522(3) 0.026 Uani 1 1 d . U . . . O87 O -0.1939(2) 1.3341(6) -0.0154(3) 0.038 Uani 1 1 d . U . . . O88 O -0.2139(2) 1.3976(5) -0.0797(3) 0.031 Uani 1 1 d . U . . . O89 O -0.24265(19) 1.4011(5) -0.1724(3) 0.027 Uani 1 1 d . U . . . O90 O -0.2114(2) 1.3089(6) -0.2129(3) 0.038 Uani 1 1 d . U . . . O91 O -0.29714(19) 0.6311(5) -0.3474(3) 0.024 Uani 1 1 d . U . . . O92 O -0.1253(2) 1.2579(6) -0.0917(3) 0.037 Uani 1 1 d . U . . . O93 O 0.12724(19) 1.0308(5) -0.3739(3) 0.027 Uani 1 1 d . U . . . O94 O 0.1099(2) 1.0740(5) -0.4520(3) 0.032 Uani 1 1 d . U . . . O95 O 0.1206(2) 0.9546(6) -0.2711(3) 0.042 Uani 1 1 d . U . . . O96 O 0.0830(2) 1.0884(6) -0.2695(3) 0.042 Uani 1 1 d . U . . . O97 O 0.11132(19) 0.9146(5) -0.3493(3) 0.028 Uani 1 1 d . U . . . O98 O 0.05957(19) 1.1334(5) -0.3456(3) 0.030 Uani 1 1 d . U . . . O99 O 0.0398(2) 1.2242(5) -0.3911(3) 0.034 Uani 1 1 d . U . . . O100 O -0.03683(19) 1.1857(5) -0.3605(3) 0.033 Uani 1 1 d . U . . . O101 O -0.0760(2) 1.0950(7) -0.4766(4) 0.048 Uani 1 1 d . U . . . O102 O -0.0745(2) 1.1902(5) -0.4107(3) 0.037 Uani 1 1 d . U . . . O103 O -0.0729(2) 1.2633(6) -0.3068(4) 0.043 Uani 1 1 d . U . . . O104 O -0.1197(2) 1.1543(5) -0.3059(3) 0.035 Uani 1 1 d . U . . . O105 O -0.11560(19) 1.0332(5) -0.3643(3) 0.029 Uani 1 1 d . U . . . O106 O -0.14261(18) 0.9576(5) -0.4111(3) 0.025 Uani 1 1 d . U . . . O107 O -0.1102(2) 0.8839(6) -0.4697(3) 0.039 Uani 1 1 d . U . . . O108 O -0.1604(2) 1.0198(5) -0.3072(3) 0.029 Uani 1 1 d . U . . . O109 O -0.16654(18) 0.8610(4) -0.3035(2) 0.022 Uani 1 1 d . U . . . O110 O -0.13127(18) 0.7755(4) -0.3570(2) 0.021 Uani 1 1 d . U . . . O111 O -0.0989(2) 0.6608(6) -0.4627(3) 0.037 Uani 1 1 d . U . . . O112 O -0.13735(17) 0.6678(5) -0.3971(2) 0.022 Uani 1 1 d . U . . . O113 O -0.15700(18) 0.7032(4) -0.2927(2) 0.022 Uani 1 1 d . U . . . O114 O -0.1138(2) 0.5838(5) -0.2813(3) 0.027 Uani 1 1 d . U . . . O115 O -0.07531(17) 0.5587(5) -0.3464(2) 0.021 Uani 1 1 d . U . . . O116 O -0.03754(19) 0.5168(6) -0.4680(3) 0.031 Uani 1 1 d . U . . . O117 O -0.05735(17) 0.4650(5) -0.3900(2) 0.022 Uani 1 1 d . U . . . O118 O -0.06266(19) 0.4662(5) -0.2786(3) 0.029 Uani 1 1 d . U . . . O119 O 0.0007(2) 0.4337(6) -0.2922(3) 0.039 Uani 1 1 d . U . . . O120 O 0.02102(16) 0.5073(5) -0.3620(2) 0.021 Uani 1 1 d . U . . . O121 O 0.0894(2) 0.5874(5) -0.4664(3) 0.029 Uani 1 1 d . U . . . O122 O 0.05348(18) 0.5153(5) -0.4149(2) 0.023 Uani 1 1 d . U . . . O123 O 0.10142(18) 0.6590(5) -0.3614(2) 0.023 Uani 1 1 d . U . . . O124 O 0.11015(16) 0.5263(4) -0.3120(2) 0.020 Uani 1 1 d . U . . . O125 O 0.06160(18) 0.4208(5) -0.3159(2) 0.022 Uani 1 1 d . U . . . O126 O 0.12810(19) 0.8786(5) -0.4515(3) 0.026 Uani 1 1 d . U . . . O127 O 0.12395(19) 0.7409(5) -0.4074(3) 0.025 Uani 1 1 d . U . . . O128 O 0.1536(2) 0.8286(5) -0.2969(3) 0.031 Uani 1 1 d . U . . . O129 O 0.1552(2) 0.6770(5) -0.3101(3) 0.034 Uani 1 1 d . U . . . O130 O -0.11342(19) 0.5248(5) -0.1951(3) 0.026 Uani 1 1 d . U . . . O131 O -0.06766(19) 0.4121(5) -0.1880(3) 0.028 Uani 1 1 d . U . . . O132 O -0.02735(18) 0.4972(5) -0.1376(3) 0.027 Uani 1 1 d . U . . . O133 O -0.10409(18) 0.6522(5) -0.1431(3) 0.023 Uani 1 1 d . U . . . O134 O -0.0621(2) 0.5032(5) -0.0873(3) 0.031 Uani 1 1 d . U . . . O136 O 0.04965(19) 0.4472(6) -0.1111(3) 0.032 Uani 1 1 d . U . . . O137 O -0.0065(3) 0.4248(8) -0.2091(4) 0.053 Uani 1 1 d . U . . . O138 O 0.0561(2) 0.4647(7) -0.2202(3) 0.046 Uani 1 1 d . U . . . O139 O 0.06911(18) 0.5450(5) -0.1501(3) 0.024 Uani 1 1 d . U . . . O140 O 0.0944(3) 0.6441(7) -0.0355(3) 0.045 Uani 1 1 d . U . . . O141 O 0.10677(19) 0.5642(5) -0.2168(3) 0.030 Uani 1 1 d . U . . . O142 O 0.1445(2) 0.6905(5) -0.2115(3) 0.030 Uani 1 1 d . U . . . O143 O 0.13286(18) 0.6510(5) -0.1032(3) 0.024 Uani 1 1 d . U . . . O144 O 0.12465(18) 0.7597(5) -0.1415(3) 0.024 Uani 1 1 d . U . . . O145 O 0.1472(2) 0.8473(5) -0.2058(3) 0.032 Uani 1 1 d . U . . . O146 O 0.1442(2) 1.0056(6) -0.1985(3) 0.036 Uani 1 1 d . U . . . O147 O 0.1161(2) 0.8669(6) -0.0246(3) 0.039 Uani 1 1 d . U . . . O148 O 0.1414(2) 0.9443(5) -0.0910(3) 0.030 Uani 1 1 d . U . . . O149 O 0.1087(2) 1.0178(5) -0.1312(3) 0.030 Uani 1 1 d . U . . . O150 O 0.1063(3) 1.1078(6) -0.0309(4) 0.048 Uani 1 1 d . U . . . O151 O 0.1140(2) 1.1396(6) -0.1897(3) 0.043 Uani 1 1 d . U . . . O152 O 0.0698(2) 1.2531(6) -0.1890(3) 0.038 Uani 1 1 d . U . . . O153 O 0.0325(2) 1.1759(5) -0.1368(3) 0.035 Uani 1 1 d . U . . . O154 O 0.0692(2) 1.1784(6) -0.0846(3) 0.042 Uani 1 1 d . U . . . O155 O 0.0066(2) 1.2541(6) -0.2032(4) 0.046 Uani 1 1 d . U . . . O156 O -0.0023(4) 1.2618(10) -0.0520(5) 0.084 Uani 1 1 d . U . . . O157 O -0.0451(3) 1.2150(6) -0.1066(4) 0.049 Uani 1 1 d . U . . . O158 O -0.0649(2) 1.1306(5) -0.1545(3) 0.037 Uani 1 1 d . U . . . O159 O -0.0952(3) 1.1114(7) -0.2285(4) 0.058 Uani 1 1 d . U . . . O160 O -0.1318(3) 0.9718(7) -0.2328(3) 0.050 Uani 1 1 d . U . . . O161 O -0.11713(18) 0.9112(5) -0.1588(3) 0.025 Uani 1 1 d . U . . . O162 O -0.1306(2) 1.0208(5) -0.1243(3) 0.031 Uani 1 1 d . U . . . O163 O -0.1043(2) 1.0350(6) -0.0453(3) 0.038 Uani 1 1 d . U . . . O164 O -0.14826(19) 0.8219(5) -0.2186(3) 0.026 Uani 1 1 d . U . . . O165 O -0.14536(18) 0.6623(4) -0.2072(2) 0.022 Uani 1 1 d . U . . . O166 O -0.13632(19) 0.8679(5) -0.0556(3) 0.027 Uani 1 1 d . U . . . O167 O -0.13163(18) 0.7348(5) -0.1030(2) 0.022 Uani 1 1 d . U . . . O168 O 0.0537(2) 1.2338(6) -0.2813(3) 0.042 Uani 1 1 d . U . . . O169 O -0.0103(2) 1.2551(7) -0.2892(4) 0.047 Uani 1 1 d . U . . . O170 O -0.1013(3) 0.5860(8) -0.0408(4) 0.067 Uani 1 1 d . U . . . O171 O -0.0578(3) 1.2393(7) -0.2133(4) 0.061 Uani 1 1 d . U . . . O172 O -0.0035(3) 1.2812(8) -0.4458(4) 0.062 Uani 1 1 d . U . . . C1 C 0.1476(3) 0.7244(7) -0.3424(4) 0.028 Uani 1 1 d . U . . . H1 H 0.166663 0.739915 -0.354875 0.034 Uiso 1 1 calc R . . . . C2 C 0.1331(3) 0.7968(7) -0.3267(4) 0.026 Uani 1 1 d . U . . . H2 H 0.113995 0.783652 -0.313647 0.032 Uiso 1 1 calc R . . . . C3 C 0.1268(3) 0.8466(7) -0.3615(4) 0.025 Uani 1 1 d . U . . . H3 H 0.146234 0.861809 -0.373227 0.030 Uiso 1 1 calc R . . . . C4 C 0.1074(3) 0.8074(7) -0.3951(4) 0.026 Uani 1 1 d . U . . . H4 H 0.088025 0.791221 -0.383770 0.031 Uiso 1 1 calc R . . . . C5 C 0.1287(3) 0.6864(7) -0.3756(4) 0.022 Uani 1 1 d . U . . . H5 H 0.140164 0.642618 -0.386466 0.027 Uiso 1 1 calc R . . . . C6 C 0.0914(3) 0.5844(7) -0.3754(4) 0.022 Uani 1 1 d . U . . . H6 H 0.107810 0.559870 -0.390596 0.026 Uiso 1 1 calc R . . . . C7 C 0.0852(3) 0.5367(7) -0.3381(4) 0.021 Uani 1 1 d . U . . . H7 H 0.070101 0.564857 -0.322348 0.025 Uiso 1 1 calc R . . . . C8 C 0.0714(2) 0.4624(6) -0.3504(3) 0.018 Uani 1 1 d . U . . . H8 H 0.087167 0.431389 -0.363365 0.022 Uiso 1 1 calc R . . . . C9 C 0.1014(3) 0.8546(7) -0.4329(4) 0.026 Uani 1 1 d . U . . . H9A H 0.089129 0.824507 -0.452980 0.031 Uiso 1 1 calc R . . . . H9B H 0.089611 0.899886 -0.425663 0.031 Uiso 1 1 calc R . . . . C10 C 0.1298(3) 0.9770(7) -0.3415(4) 0.027 Uani 1 1 d . U . . . H10 H 0.151058 0.959205 -0.338717 0.033 Uiso 1 1 calc R . . . . C11 C 0.0978(3) 1.0627(7) -0.3801(4) 0.029 Uani 1 1 d . U . . . H11 H 0.082870 1.021754 -0.386756 0.034 Uiso 1 1 calc R . . . . C12 C 0.1007(3) 1.1160(7) -0.4166(4) 0.029 Uani 1 1 d . U . . . H12A H 0.081210 1.140935 -0.423000 0.035 Uiso 1 1 calc R . . . . H12B H 0.115595 1.155995 -0.409667 0.035 Uiso 1 1 calc R . . . . C13 C 0.0896(3) 1.1050(7) -0.3404(4) 0.029 Uani 1 1 d . U . . . H13 H 0.103943 1.147628 -0.334514 0.034 Uiso 1 1 calc R . . . . C14 C 0.0549(3) 1.2120(7) -0.3532(4) 0.032 Uani 1 1 d . U . . . H14 H 0.074825 1.237788 -0.353382 0.039 Uiso 1 1 calc R . . . . C15 C -0.1443(3) 1.0096(7) -0.3775(4) 0.027 Uani 1 1 d . U . . . H15 H -0.155862 1.055319 -0.387196 0.032 Uiso 1 1 calc R . . . . C16 C -0.1072(3) 1.1116(7) -0.3719(4) 0.029 Uani 1 1 d . U . . . H16 H -0.125351 1.139447 -0.382683 0.035 Uiso 1 1 calc R . . . . C17 C -0.0965(3) 1.1486(7) -0.3331(4) 0.031 Uani 1 1 d . U . . . H17 H -0.079881 1.117710 -0.320223 0.037 Uiso 1 1 calc R . . . . C18 C -0.0847(3) 1.2299(8) -0.3425(5) 0.034 Uani 1 1 d . U . . . H18 H -0.101859 1.261531 -0.353192 0.041 Uiso 1 1 calc R . . . . C19 C -0.0063(2) 0.4690(7) -0.3621(3) 0.021 Uani 1 1 d . U . . . H19 H -0.002705 0.413736 -0.367094 0.025 Uiso 1 1 calc R . . . . C20 C -0.0288(2) 0.4982(7) -0.3944(4) 0.023 Uani 1 1 d . U . . . H20 H -0.030532 0.554566 -0.391501 0.028 Uiso 1 1 calc R . . . . C21 C -0.0707(3) 0.4798(7) -0.3523(4) 0.023 Uani 1 1 d . U . . . H21 H -0.090380 0.453053 -0.351977 0.028 Uiso 1 1 calc R . . . . C22 C -0.0504(3) 0.4497(7) -0.3176(4) 0.024 Uani 1 1 d . U . . . H22 H -0.049797 0.393173 -0.320480 0.028 Uiso 1 1 calc R . . . . C23 C -0.1055(3) 0.5854(7) -0.3546(4) 0.022 Uani 1 1 d . U . . . H23 H -0.119162 0.541475 -0.360372 0.026 Uiso 1 1 calc R . . . . C24 C -0.1068(3) 0.6407(7) -0.3907(4) 0.022 Uani 1 1 d . U . . . H24 H -0.093326 0.684870 -0.384325 0.027 Uiso 1 1 calc R . . . . C25 C -0.1483(3) 0.7086(7) -0.3649(3) 0.021 Uani 1 1 d . U . . . H25 H -0.169597 0.722933 -0.371512 0.026 Uiso 1 1 calc R . . . . C26 C -0.1468(2) 0.6586(7) -0.3263(3) 0.021 Uani 1 1 d . U . . . H26 H -0.160675 0.614423 -0.330676 0.025 Uiso 1 1 calc R . . . . C27 C -0.1154(3) 0.6288(7) -0.3175(4) 0.025 Uani 1 1 d . U . . . H27 H -0.101821 0.673374 -0.313168 0.030 Uiso 1 1 calc R . . . . C28 C -0.1456(3) 0.8456(7) -0.3694(4) 0.024 Uani 1 1 d . U . . . H28 H -0.166031 0.834231 -0.381331 0.029 Uiso 1 1 calc R . . . . C29 C -0.1484(3) 0.8947(7) -0.3311(4) 0.023 Uani 1 1 d . U . . . H29 H -0.128034 0.901928 -0.317833 0.028 Uiso 1 1 calc R . . . . C30 C -0.1277(3) 0.8870(7) -0.4012(4) 0.025 Uani 1 1 d . U . . . H30 H -0.106988 0.897195 -0.389981 0.029 Uiso 1 1 calc R . . . . C31 C -0.1265(3) 0.8437(7) -0.4409(4) 0.027 Uani 1 1 d . U . . . H31A H -0.116954 0.793674 -0.435674 0.033 Uiso 1 1 calc R . . . . H31B H -0.147070 0.834757 -0.452108 0.033 Uiso 1 1 calc R . . . . C32 C 0.1262(3) 0.8715(7) -0.0961(4) 0.028 Uani 1 1 d . U . . . H32 H 0.104347 0.880577 -0.101683 0.034 Uiso 1 1 calc R . . . . C33 C 0.1391(3) 0.8314(7) -0.1330(4) 0.025 Uani 1 1 d . U . . . H33 H 0.160995 0.822929 -0.127781 0.030 Uiso 1 1 calc R . . . . C34 C 0.1415(3) 0.6936(7) -0.1370(4) 0.027 Uani 1 1 d . U . . . H34 H 0.162974 0.708415 -0.132265 0.032 Uiso 1 1 calc R . . . . C35 C 0.1032(3) 0.6239(7) -0.1067(4) 0.028 Uani 1 1 d . U . . . H35 H 0.089640 0.668611 -0.111259 0.033 Uiso 1 1 calc R . . . . C36 C 0.0990(3) 0.5710(7) -0.1435(4) 0.028 Uani 1 1 d . U . . . H36 H 0.112520 0.526052 -0.139478 0.033 Uiso 1 1 calc R . . . . C37 C 0.0637(3) 0.4668(8) -0.1484(4) 0.029 Uani 1 1 d . U . . . H37 H 0.083287 0.439509 -0.149107 0.035 Uiso 1 1 calc R . . . . C38 C 0.1073(3) 0.6129(7) -0.1817(4) 0.026 Uani 1 1 d . U . . . H38 H 0.092911 0.655653 -0.186837 0.032 Uiso 1 1 calc R . . . . C39 C -0.0967(3) 0.5772(7) -0.1290(4) 0.025 Uani 1 1 d . U . . . H39 H -0.114427 0.553500 -0.116422 0.030 Uiso 1 1 calc R . . . . C40 C -0.1329(3) 0.6801(7) -0.1347(4) 0.026 Uani 1 1 d . U . . . H40 H -0.145795 0.636766 -0.126440 0.031 Uiso 1 1 calc R . . . . C41 C -0.1152(3) 0.8035(7) -0.1120(4) 0.026 Uani 1 1 d . U . . . H41 H -0.095440 0.786824 -0.121899 0.031 Uiso 1 1 calc R . . . . C42 C -0.1089(3) 0.8462(7) -0.0735(4) 0.025 Uani 1 1 d . U . . . H42A H -0.096944 0.814104 -0.054085 0.029 Uiso 1 1 calc R . . . . H42B H -0.097027 0.892151 -0.079330 0.029 Uiso 1 1 calc R . . . . C43 C -0.1310(3) 0.8416(7) -0.1468(4) 0.025 Uani 1 1 d . U . . . H43 H -0.151993 0.852833 -0.139226 0.030 Uiso 1 1 calc R . . . . C44 C -0.1321(3) 0.7897(7) -0.1841(4) 0.025 Uani 1 1 d . U . . . H44 H -0.111087 0.779701 -0.191941 0.030 Uiso 1 1 calc R . . . . C45 C -0.0513(3) 0.4604(8) -0.1211(4) 0.028 Uani 1 1 d . U . . . H45 H -0.044918 0.408709 -0.111529 0.033 Uiso 1 1 calc R . . . . C46 C -0.0772(3) 0.4530(7) -0.1532(4) 0.028 Uani 1 1 d . U . . . H46 H -0.094025 0.424777 -0.140916 0.033 Uiso 1 1 calc R . . . . C47 C -0.0625(3) 1.2253(8) -0.3741(5) 0.035 Uani 1 1 d . U . . . H47 H -0.056442 1.278291 -0.381089 0.042 Uiso 1 1 calc R . . . . C48 C -0.0839(3) 1.1123(8) -0.4049(4) 0.033 Uani 1 1 d . U . . . H48 H -0.066344 1.080116 -0.396247 0.040 Uiso 1 1 calc R . . . . C49 C -0.0963(3) 1.0874(8) -0.4470(4) 0.033 Uani 1 1 d . U . . . H49A H -0.102642 1.033612 -0.445594 0.040 Uiso 1 1 calc R . . . . H49B H -0.114243 1.118240 -0.454485 0.040 Uiso 1 1 calc R . . . . C50 C -0.1611(3) 0.9722(7) -0.3431(4) 0.027 Uani 1 1 d . U . . . H50 H -0.182477 0.965320 -0.352669 0.032 Uiso 1 1 calc R . . . . C51 C -0.0984(3) 0.6058(7) -0.4308(4) 0.024 Uani 1 1 d . U . . . H51A H -0.078125 0.583468 -0.427681 0.029 Uiso 1 1 calc R . . . . H51B H -0.112613 0.564418 -0.438202 0.029 Uiso 1 1 calc R . . . . C52 C -0.0201(3) 0.4802(7) -0.4368(4) 0.025 Uani 1 1 d . U . . . H52A H 0.001112 0.494694 -0.439598 0.030 Uiso 1 1 calc R . . . . H52B H -0.021601 0.424626 -0.440961 0.030 Uiso 1 1 calc R . . . . C53 C -0.0184(3) 0.4786(7) -0.3202(4) 0.025 Uani 1 1 d . U . . . H53 H -0.017419 0.533357 -0.312070 0.030 Uiso 1 1 calc R . . . . C54 C 0.0686(3) 0.6310(7) -0.4440(4) 0.024 Uani 1 1 d . U . . . H54A H 0.049376 0.635441 -0.459974 0.029 Uiso 1 1 calc R . . . . H54B H 0.076577 0.682771 -0.438919 0.029 Uiso 1 1 calc R . . . . C55 C 0.0638(3) 0.5911(7) -0.4039(4) 0.022 Uani 1 1 d . U . . . H55 H 0.047723 0.618040 -0.389247 0.026 Uiso 1 1 calc R . . . . C56 C 0.0452(2) 0.4709(7) -0.3818(4) 0.022 Uani 1 1 d . U . . . H56 H 0.038695 0.419577 -0.391727 0.026 Uiso 1 1 calc R . . . . C57 C 0.0100(3) 1.1894(8) -0.3931(5) 0.034 Uani 1 1 d . U . . . H57 H 0.011943 1.133371 -0.388528 0.041 Uiso 1 1 calc R . . . . C58 C -0.0009(3) 1.2039(9) -0.4353(5) 0.041 Uani 1 1 d . U . . . H58A H 0.012972 1.179401 -0.454067 0.049 Uiso 1 1 calc R . . . . H58B H -0.020679 1.179484 -0.439578 0.049 Uiso 1 1 calc R . . . . C59 C -0.0092(3) 1.2235(8) -0.3607(4) 0.032 Uani 1 1 d . U . . . H59 H -0.012683 1.278479 -0.366924 0.038 Uiso 1 1 calc R . . . . C60 C 0.0066(3) 1.2161(8) -0.3193(5) 0.036 Uani 1 1 d . U . . . H60 H 0.007262 1.161001 -0.311931 0.043 Uiso 1 1 calc R . . . . C61 C 0.0375(3) 1.2448(8) -0.3188(5) 0.035 Uani 1 1 d . U . . . H61 H 0.036288 1.300850 -0.323493 0.042 Uiso 1 1 calc R . . . . C62 C 0.1213(3) 1.0128(7) -0.3013(4) 0.032 Uani 1 1 d . U . . . H62 H 0.136619 1.051676 -0.292772 0.038 Uiso 1 1 calc R . . . . C63 C 0.0897(3) 1.0515(8) -0.3056(4) 0.033 Uani 1 1 d . U . . . H63 H 0.074255 1.011379 -0.311468 0.040 Uiso 1 1 calc R . . . . C64 C 0.1389(3) 0.6450(7) -0.1762(4) 0.027 Uani 1 1 d . U . . . H64 H 0.153679 0.602294 -0.174198 0.032 Uiso 1 1 calc R . . . . C65 C 0.1342(3) 0.8810(7) -0.1711(4) 0.027 Uani 1 1 d . U . . . H65 H 0.112210 0.888310 -0.176931 0.032 Uiso 1 1 calc R . . . . C66 C 0.1489(3) 0.9577(7) -0.1632(4) 0.028 Uani 1 1 d . U . . . H66 H 0.170966 0.948772 -0.159502 0.034 Uiso 1 1 calc R . . . . C67 C 0.1382(3) 0.9933(8) -0.1235(4) 0.032 Uani 1 1 d . U . . . H67 H 0.150847 1.039068 -0.117187 0.039 Uiso 1 1 calc R . . . . C68 C 0.1305(3) 0.8274(7) -0.0575(4) 0.029 Uani 1 1 d . U . . . H68A H 0.121736 0.776057 -0.061123 0.034 Uiso 1 1 calc R . . . . H68B H 0.152144 0.821644 -0.050579 0.034 Uiso 1 1 calc R . . . . C69 C 0.0957(3) 0.5880(8) -0.0673(4) 0.029 Uani 1 1 d . U . . . H69A H 0.076183 0.561839 -0.070571 0.035 Uiso 1 1 calc R . . . . H69B H 0.111105 0.549603 -0.059573 0.035 Uiso 1 1 calc R . . . . C70 C 0.0438(3) 0.4400(8) -0.1842(4) 0.032 Uani 1 1 d . U . . . H70 H 0.042949 0.383260 -0.184165 0.039 Uiso 1 1 calc R . . . . C71 C 0.0215(3) 0.4813(8) -0.1059(4) 0.030 Uani 1 1 d . U . . . H71 H 0.023775 0.537859 -0.105800 0.036 Uiso 1 1 calc R . . . . C72 C 0.0117(3) 0.4550(9) -0.0646(4) 0.037 Uani 1 1 d . U . . . H72A H -0.008892 0.472712 -0.060238 0.044 Uiso 1 1 calc R . . . . H72B H 0.011926 0.398841 -0.063370 0.044 Uiso 1 1 calc R . . . . C73 C 0.0908(3) 1.1353(8) -0.1617(4) 0.034 Uani 1 1 d . U . . . H73 H 0.073588 1.105647 -0.174112 0.041 Uiso 1 1 calc R . . . . C74 C 0.1023(3) 1.0968(8) -0.1224(4) 0.033 Uani 1 1 d . U . . . H74 H 0.120855 1.122850 -0.111451 0.040 Uiso 1 1 calc R . . . . C75 C 0.0777(3) 1.0998(8) -0.0905(5) 0.037 Uani 1 1 d . U . . . H75 H 0.059801 1.072604 -0.102606 0.044 Uiso 1 1 calc R . . . . C76 C 0.0572(3) 1.2136(9) -0.1208(5) 0.041 Uani 1 1 d . U . . . H76 H 0.051345 1.266947 -0.114303 0.049 Uiso 1 1 calc R . . . . C77 C 0.0806(3) 1.2154(8) -0.1521(5) 0.038 Uani 1 1 d . U . . . H77 H 0.098271 1.244353 -0.140542 0.045 Uiso 1 1 calc R . . . . C78 C 0.0038(3) 1.2139(9) -0.1351(5) 0.039 Uani 1 1 d . U . . . H78 H 0.007275 1.268146 -0.127133 0.047 Uiso 1 1 calc R . . . . C79 C 0.0838(3) 1.0684(9) -0.0488(5) 0.040 Uani 1 1 d . U . . . H79A H 0.065734 1.072569 -0.032597 0.048 Uiso 1 1 calc R . . . . H79B H 0.089349 1.014016 -0.050603 0.048 Uiso 1 1 calc R . . . . C80 C -0.1349(3) 0.9762(8) -0.1606(4) 0.032 Uani 1 1 d . U . . . H80 H -0.156320 0.959410 -0.162213 0.038 Uiso 1 1 calc R . . . . C81 C -0.1296(3) 1.0211(8) -0.1981(5) 0.037 Uani 1 1 d . U . . . H81 H -0.145228 1.061448 -0.201225 0.044 Uiso 1 1 calc R . . . . C82 C -0.0979(3) 1.0598(8) -0.1950(5) 0.037 Uani 1 1 d . U . . . H82 H -0.081852 1.020303 -0.195544 0.045 Uiso 1 1 calc R . . . . C83 C -0.0955(3) 1.1028(8) -0.1561(5) 0.037 Uani 1 1 d . U . . . H83 H -0.109955 1.146092 -0.156488 0.044 Uiso 1 1 calc R . . . . C84 C -0.1004(3) 1.0502(8) -0.1196(4) 0.034 Uani 1 1 d . U . . . H84 H -0.085820 1.007208 -0.119697 0.040 Uiso 1 1 calc R . . . . C85 C -0.0985(3) 1.0895(8) -0.0784(5) 0.039 Uani 1 1 d . U . . . H85A H -0.078310 1.111824 -0.073743 0.047 Uiso 1 1 calc R . . . . H85B H -0.113314 1.131243 -0.078039 0.047 Uiso 1 1 calc R . . . . C86 C -0.0882(3) 0.5319(7) -0.1662(4) 0.025 Uani 1 1 d . U . . . H86 H -0.071708 0.558986 -0.179792 0.030 Uiso 1 1 calc R . . . . C87 C -0.1463(3) 0.7152(7) -0.1738(4) 0.024 Uani 1 1 d . U . . . H87 H -0.167902 0.725647 -0.169152 0.028 Uiso 1 1 calc R . . . . C88 C -0.0151(3) 1.1771(9) -0.1043(5) 0.042 Uani 1 1 d . U . . . H88 H -0.017576 1.121987 -0.111017 0.050 Uiso 1 1 calc R . . . . C89 C -0.0036(4) 1.1851(10) -0.0617(5) 0.049 Uani 1 1 d . U . . . H89A H -0.016843 1.158241 -0.043069 0.058 Uiso 1 1 calc R . . . . H89B H 0.016680 1.162439 -0.058621 0.058 Uiso 1 1 calc R . . . . C90 C -0.0115(3) 1.2114(9) -0.1762(5) 0.040 Uani 1 1 d . U . . . H90 H -0.012902 1.157530 -0.185782 0.048 Uiso 1 1 calc R . . . . C91 C -0.0418(3) 1.2442(9) -0.1752(5) 0.045 Uani 1 1 d . U . . . H91 H -0.039728 1.299221 -0.168042 0.053 Uiso 1 1 calc R . . . . C92 C 0.0130(3) 0.4714(9) -0.1801(4) 0.034 Uani 1 1 d . U . . . H92 H 0.012145 0.526407 -0.187576 0.040 Uiso 1 1 calc R . . . . C93 C -0.0600(4) 1.2075(9) -0.1439(5) 0.042 Uani 1 1 d . U . . . H93 H -0.079728 1.233997 -0.143015 0.051 Uiso 1 1 calc R . . . . C94 C -0.0703(3) 0.5798(7) -0.0979(4) 0.027 Uani 1 1 d . U . . . H94 H -0.052995 0.605293 -0.110519 0.032 Uiso 1 1 calc R . . . . C95 C -0.0768(3) 0.6195(8) -0.0584(4) 0.032 Uani 1 1 d . U . . . H95A H -0.059058 0.616104 -0.039248 0.038 Uiso 1 1 calc R . . . . H95B H -0.080943 0.673920 -0.063766 0.038 Uiso 1 1 calc R . . . . C96 C -0.0001(3) 0.4582(7) -0.1399(4) 0.026 Uani 1 1 d . U . . . H96 H -0.004192 0.402608 -0.137147 0.032 Uiso 1 1 calc R . . . . O37W O -0.1242(3) 0.4258(9) -0.0195(4) 0.070 Uani 1 1 d . U . . . H37A H -0.131929 0.382906 -0.027785 0.104 Uiso 1 1 d G . . . . H37B H -0.136318 0.442233 -0.001363 0.104 Uiso 1 1 d G . . . . O38W O 0.0765(6) 1.2838(17) 0.0337(8) 0.069 Uani 0.5 1 d . U P . . O39W O -0.3536(4) 0.7625(12) -0.5139(7) 0.040 Uani 0.5 1 d . U P A 2 O135 O 0.0327(3) 0.4868(10) -0.0323(5) 0.075 Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.011 0.009 0.016 0.001 0.002 0.000 Mo2 0.008 0.009 0.031 0.004 0.003 0.000 Mo3 0.009 0.008 0.022 -0.001 0.005 0.000 Mo4 0.014 0.010 0.029 -0.003 0.004 -0.001 Mo5 0.018 0.010 0.025 -0.004 0.006 -0.004 Mo6 0.015 0.009 0.023 -0.002 0.001 0.002 Mo7 0.006 0.012 0.029 -0.003 0.002 0.000 Mo8 0.010 0.017 0.017 0.000 0.001 -0.004 Mo9 0.014 0.007 0.017 -0.001 0.002 -0.003 Mo10 0.013 0.008 0.030 0.000 0.004 0.001 Mo11 0.013 0.016 0.023 -0.005 0.004 -0.006 Mo12 0.019 0.017 0.028 0.006 0.009 0.001 Mo13 0.016 0.014 0.021 0.002 -0.001 -0.004 Mo14 0.008 0.008 0.033 -0.002 0.000 -0.001 Mo15 0.013 0.010 0.022 -0.003 0.000 0.003 Mo16 0.012 0.017 0.024 0.002 0.000 0.000 Mo17 0.022 0.008 0.022 0.001 0.006 0.002 Mo18 0.013 0.020 0.027 -0.007 0.002 0.002 Mo19 0.024 0.017 0.028 0.007 0.008 0.007 Mo20 0.019 0.025 0.027 0.000 0.005 0.006 P1 0.014 0.012 0.017 -0.001 0.004 -0.003 P2 0.013 0.014 0.017 0.000 0.003 -0.001 P3 0.009 0.009 0.017 -0.002 0.001 0.001 P4 0.011 0.007 0.019 0.001 0.003 0.001 P5 0.015 0.012 0.017 -0.001 0.002 0.000 P6 0.019 0.009 0.018 -0.001 0.003 0.000 P7 0.021 0.023 0.020 -0.001 0.005 0.002 P8 0.023 0.020 0.019 0.003 0.003 0.004 Na1 0.026 0.013 0.026 0.001 0.004 -0.003 Na2 0.014 0.016 0.036 -0.005 0.006 0.001 Na3 0.020 0.020 0.041 0.007 0.004 -0.002 Na4 0.025 0.012 0.025 -0.003 0.002 0.000 Na5 0.025 0.018 0.021 -0.001 0.004 0.003 Na6 0.019 0.024 0.024 0.002 -0.001 -0.002 Na7 0.027 0.038 0.033 0.001 0.000 -0.004 Na8 0.041 0.024 0.040 -0.002 0.006 0.013 Na9 0.030 0.043 0.033 0.013 0.012 0.007 Na10 0.039 0.027 0.033 -0.005 0.010 -0.005 Na11 0.047 0.016 0.039 -0.005 -0.021 0.006 Na12 0.033 0.044 0.043 0.003 0.012 0.011 Na13 0.063 0.023 0.035 -0.001 0.015 -0.002 Na14 0.068 0.026 0.032 0.001 0.005 -0.004 Na15 0.073 0.026 0.040 0.005 -0.012 -0.017 Na16 0.071 0.038 0.025 -0.001 -0.003 0.021 Na17 0.066 0.039 0.042 -0.004 0.005 -0.001 Na18 0.055 0.027 0.045 -0.001 0.004 -0.002 Na19 0.075 0.036 0.059 0.011 0.008 0.027 Na20 0.032 0.039 0.074 -0.017 0.013 -0.008 Na21 0.072 0.054 0.056 -0.007 0.007 -0.015 Na22 0.074 0.071 0.072 0.000 0.001 0.000 Na23 0.063 0.065 0.130 0.027 0.010 0.004 O1 0.016 0.018 0.025 0.000 0.001 -0.003 O1W 0.041 0.029 0.039 -0.005 -0.012 0.005 O2 0.016 0.023 0.025 0.001 0.002 -0.004 O2W 0.030 0.024 0.031 -0.001 0.000 -0.001 O3 0.012 0.018 0.026 -0.003 0.000 -0.002 O3W 0.026 0.019 0.034 0.000 0.003 0.002 O4 0.012 0.013 0.021 -0.005 0.001 -0.002 O4W 0.033 0.035 0.041 0.003 -0.001 -0.005 O5 0.021 0.011 0.020 0.002 0.002 -0.003 O5W 0.031 0.019 0.031 -0.001 -0.001 0.003 O6 0.021 0.011 0.021 0.002 0.001 -0.001 O6W 0.037 0.027 0.037 -0.005 -0.004 0.007 O7 0.025 0.011 0.024 -0.001 0.004 -0.001 O7W 0.036 0.045 0.034 -0.011 -0.005 0.008 O8 0.014 0.010 0.022 0.001 0.003 0.003 O8W 0.061 0.040 0.046 -0.001 -0.003 -0.012 O9 0.011 0.009 0.023 0.000 0.002 0.000 O9W 0.058 0.037 0.061 0.011 0.010 0.006 O10 0.017 0.013 0.028 -0.002 0.008 0.000 O10W 0.034 0.024 0.042 -0.006 0.004 0.001 O11 0.011 0.018 0.028 0.002 0.003 -0.002 O11W 0.042 0.035 0.048 0.002 0.005 0.000 O12 0.014 0.013 0.026 -0.001 0.002 0.002 O12W 0.059 0.054 0.063 -0.004 0.025 0.002 O13 0.014 0.009 0.038 -0.003 0.000 0.000 O13W 0.033 0.037 0.042 -0.005 0.007 0.001 O14 0.020 0.013 0.038 0.000 0.004 -0.004 O14W 0.034 0.028 0.039 0.002 -0.001 -0.002 O15 0.015 0.009 0.029 -0.006 0.000 -0.001 O15W 0.040 0.032 0.045 0.002 0.004 0.004 O16 0.010 0.013 0.026 -0.003 0.003 0.003 O16W 0.029 0.019 0.038 -0.002 -0.002 -0.001 O17 0.020 0.016 0.028 0.004 0.006 -0.001 O17W 0.022 0.033 0.037 0.001 0.009 -0.002 O18 0.017 0.016 0.029 0.001 0.000 0.002 O18W 0.025 0.024 0.038 -0.003 0.007 -0.004 O19 0.013 0.017 0.029 -0.005 0.002 0.005 O19W 0.051 0.054 0.069 -0.014 -0.010 0.005 O20 0.013 0.011 0.025 -0.002 0.001 0.002 O20W 0.024 0.029 0.031 -0.012 -0.004 0.007 O21 0.015 0.013 0.019 -0.001 0.002 0.002 O21W 0.063 0.071 0.078 0.004 0.023 -0.002 O22 0.018 0.010 0.026 -0.002 0.004 0.000 O22W 0.027 0.036 0.042 -0.003 0.003 -0.006 O23 0.021 0.013 0.022 -0.001 0.002 -0.001 O23W 0.040 0.055 0.038 -0.002 0.001 -0.016 O24 0.021 0.018 0.031 -0.002 0.004 0.000 O24W 0.033 0.047 0.036 0.003 0.004 -0.007 O25 0.018 0.017 0.028 -0.004 0.006 -0.008 O25W 0.015 0.018 0.021 0.002 0.004 -0.004 O26 0.023 0.023 0.031 -0.007 0.003 -0.001 O26W 0.021 0.016 0.025 0.002 0.003 0.000 O27 0.018 0.030 0.035 -0.004 0.000 -0.006 O27W 0.023 0.024 0.030 -0.006 0.002 -0.001 O28 0.017 0.018 0.029 -0.007 0.003 -0.003 O28W 0.024 0.020 0.025 0.002 0.004 0.000 O29 0.018 0.017 0.023 -0.003 0.004 -0.003 O29W 0.023 0.016 0.030 -0.001 0.005 0.000 O30 0.012 0.015 0.023 -0.001 0.005 -0.002 O30W 0.031 0.024 0.033 -0.001 0.005 0.001 O31 0.018 0.013 0.023 -0.003 0.005 -0.004 O31W 0.024 0.015 0.022 -0.001 0.002 0.002 O32 0.024 0.018 0.033 0.000 0.002 -0.001 O32W 0.040 0.026 0.028 -0.003 0.010 -0.003 O33 0.013 0.015 0.026 0.000 0.004 -0.001 O33W 0.035 0.035 0.036 0.012 -0.007 -0.007 O34 0.015 0.013 0.026 -0.002 0.004 -0.004 O34W 0.091 0.046 0.046 -0.003 0.006 0.012 O35 0.014 0.018 0.035 0.006 0.006 0.000 O35W 0.054 0.049 0.054 0.010 0.008 0.013 O36 0.014 0.012 0.024 0.001 0.001 0.001 O36W 0.053 0.050 0.078 0.031 0.002 -0.003 O37 0.021 0.014 0.021 0.002 0.003 -0.001 O38 0.013 0.016 0.023 0.003 0.004 0.001 O40W 0.057 0.049 0.070 0.001 0.017 0.000 O39 0.019 0.014 0.024 0.000 0.005 0.000 O40 0.016 0.018 0.026 -0.001 0.003 -0.002 O41 0.017 0.016 0.024 -0.004 0.005 -0.002 O42 0.014 0.016 0.025 -0.003 0.006 -0.005 O43 0.016 0.022 0.024 0.002 0.000 -0.001 O44 0.014 0.016 0.035 -0.002 -0.003 0.002 O45 0.014 0.015 0.038 0.001 -0.001 0.001 O46 0.020 0.021 0.030 -0.003 0.003 0.005 O47 0.022 0.014 0.029 0.003 0.003 0.003 O48 0.022 0.017 0.024 -0.002 -0.002 0.001 O49 0.023 0.014 0.022 0.003 0.002 -0.001 O50 0.022 0.012 0.025 -0.002 0.004 0.001 O51 0.023 0.013 0.026 0.001 0.001 0.002 O52 0.020 0.017 0.026 -0.004 0.001 -0.002 O53 0.018 0.015 0.024 0.001 -0.001 0.001 O54 0.020 0.010 0.024 -0.001 0.004 -0.001 O55 0.022 0.016 0.028 -0.003 0.006 -0.001 O56 0.025 0.016 0.035 -0.002 -0.001 -0.004 O57 0.024 0.016 0.032 0.001 0.009 -0.003 O58 0.019 0.012 0.024 -0.001 0.004 0.003 O59 0.028 0.016 0.031 -0.001 0.008 0.005 O60 0.031 0.018 0.030 0.001 0.000 0.000 O61 0.020 0.018 0.025 0.001 0.002 -0.001 O62 0.025 0.014 0.024 0.001 0.004 0.001 O63 0.019 0.033 0.032 0.003 0.003 0.008 O64 0.020 0.016 0.027 -0.002 0.004 0.000 O65 0.019 0.015 0.030 0.000 0.002 0.004 O66 0.026 0.014 0.029 0.003 0.001 -0.001 O67 0.029 0.024 0.031 0.005 -0.008 -0.012 O68 0.026 0.014 0.025 0.001 0.005 0.002 O69 0.021 0.020 0.030 0.000 0.001 -0.003 O70 0.028 0.030 0.032 0.000 0.005 0.006 O71 0.032 0.022 0.043 -0.002 0.007 0.000 O72 0.025 0.021 0.036 0.000 0.004 0.002 O73 0.030 0.028 0.036 -0.001 0.005 0.001 O74 0.028 0.029 0.033 0.003 0.003 0.005 O75 0.030 0.022 0.033 0.002 0.008 0.002 O76 0.028 0.021 0.035 0.008 0.005 0.005 O77 0.031 0.024 0.032 0.000 0.008 0.006 O78 0.025 0.026 0.028 -0.001 0.002 0.005 O79 0.021 0.031 0.045 -0.002 0.011 -0.002 O80 0.028 0.027 0.031 -0.002 0.005 0.003 O81 0.031 0.022 0.030 0.004 0.005 -0.009 O82 0.049 0.031 0.029 -0.005 -0.001 0.005 O83 0.032 0.024 0.040 0.001 0.003 0.002 O84 0.035 0.024 0.035 -0.001 0.007 0.006 O85 0.033 0.026 0.038 0.001 -0.002 0.002 O86 0.025 0.021 0.034 0.004 0.006 0.000 O87 0.032 0.041 0.040 0.001 0.002 -0.006 O88 0.031 0.023 0.038 0.001 0.008 -0.001 O89 0.028 0.024 0.031 0.002 0.004 0.003 O90 0.035 0.040 0.041 0.001 0.006 0.011 O91 0.026 0.017 0.030 0.001 0.001 -0.004 O92 0.032 0.037 0.041 0.001 -0.001 0.010 O93 0.023 0.019 0.041 -0.005 0.009 0.001 O94 0.028 0.027 0.041 -0.005 0.008 0.008 O95 0.051 0.025 0.050 -0.004 0.002 0.003 O96 0.043 0.033 0.050 -0.006 0.005 0.005 O97 0.026 0.019 0.038 -0.005 0.006 0.003 O98 0.020 0.022 0.048 -0.007 0.009 0.000 O99 0.024 0.028 0.051 0.000 0.006 0.001 O100 0.020 0.026 0.052 -0.001 0.005 -0.002 O101 0.032 0.053 0.057 0.002 -0.004 -0.005 O102 0.025 0.029 0.056 0.010 0.002 -0.006 O103 0.023 0.033 0.073 -0.011 0.006 0.003 O104 0.024 0.030 0.051 0.000 0.006 -0.004 O105 0.024 0.021 0.042 0.007 0.002 -0.003 O106 0.022 0.020 0.031 0.008 0.001 0.001 O107 0.037 0.046 0.035 0.011 0.009 0.010 O108 0.036 0.017 0.036 0.003 0.000 -0.004 O109 0.024 0.015 0.028 0.002 0.006 0.001 O110 0.020 0.017 0.027 0.005 0.002 0.005 O111 0.047 0.037 0.029 0.000 0.006 0.015 O112 0.019 0.023 0.024 -0.002 0.002 0.005 O113 0.028 0.015 0.023 0.000 0.009 0.003 O114 0.029 0.023 0.029 0.004 0.005 0.005 O115 0.017 0.022 0.024 0.002 0.002 0.000 O116 0.021 0.042 0.028 0.004 -0.001 0.000 O117 0.014 0.025 0.027 0.002 0.004 0.003 O118 0.024 0.033 0.032 0.008 0.005 0.003 O119 0.025 0.053 0.040 0.017 0.004 0.007 O120 0.011 0.026 0.026 0.001 0.003 0.000 O121 0.028 0.030 0.028 0.004 0.003 -0.003 O122 0.020 0.022 0.026 0.003 0.002 0.000 O123 0.021 0.019 0.029 -0.002 0.004 0.002 O124 0.012 0.019 0.027 -0.002 0.001 0.001 O125 0.020 0.023 0.025 0.006 0.003 0.002 O126 0.025 0.020 0.035 -0.002 0.006 -0.004 O127 0.025 0.016 0.034 -0.001 0.005 0.002 O128 0.032 0.023 0.039 -0.006 0.000 0.001 O129 0.034 0.028 0.039 -0.004 -0.002 0.006 O130 0.025 0.023 0.029 0.000 0.001 0.002 O131 0.027 0.024 0.033 -0.004 0.002 0.002 O132 0.020 0.029 0.033 0.005 0.005 0.000 O133 0.019 0.020 0.029 0.000 0.008 0.001 O134 0.026 0.035 0.032 -0.001 0.004 0.003 O136 0.021 0.035 0.040 0.008 0.004 -0.001 O137 0.041 0.067 0.051 -0.008 -0.001 -0.011 O138 0.025 0.065 0.049 -0.016 0.012 -0.009 O139 0.017 0.024 0.033 -0.002 0.005 -0.004 O140 0.055 0.050 0.032 -0.002 0.001 -0.004 O141 0.025 0.032 0.033 -0.009 0.007 -0.005 O142 0.026 0.032 0.033 -0.005 0.006 -0.007 O143 0.019 0.026 0.027 -0.003 0.005 -0.008 O144 0.020 0.021 0.032 -0.001 0.005 -0.004 O145 0.031 0.033 0.034 0.000 0.014 -0.001 O146 0.038 0.032 0.038 0.004 0.009 -0.008 O147 0.049 0.040 0.028 -0.011 0.003 -0.001 O148 0.027 0.027 0.035 0.000 -0.002 -0.004 O149 0.029 0.023 0.039 0.001 0.000 -0.001 O150 0.048 0.042 0.056 0.005 0.000 0.000 O151 0.036 0.041 0.053 0.009 0.005 0.006 O152 0.031 0.032 0.051 0.014 0.001 0.002 O153 0.029 0.026 0.048 0.003 0.003 -0.001 O154 0.043 0.034 0.048 0.004 -0.004 0.001 O155 0.034 0.040 0.064 0.016 0.010 -0.006 O156 0.081 0.074 0.097 0.000 0.011 -0.010 O157 0.046 0.038 0.066 -0.006 0.015 -0.004 O158 0.034 0.026 0.053 0.005 0.012 -0.001 O159 0.057 0.053 0.062 0.018 -0.001 -0.010 O160 0.055 0.046 0.049 0.007 -0.006 -0.007 O161 0.021 0.018 0.035 -0.001 0.006 0.001 O162 0.027 0.021 0.045 0.001 0.010 -0.002 O163 0.038 0.031 0.048 -0.002 0.011 -0.007 O164 0.026 0.025 0.028 0.003 -0.003 -0.001 O165 0.022 0.014 0.030 -0.004 0.001 0.003 O166 0.026 0.022 0.032 -0.002 0.001 0.001 O167 0.021 0.017 0.028 -0.002 0.005 -0.002 O168 0.032 0.039 0.056 -0.009 0.003 0.007 O169 0.027 0.048 0.067 -0.014 0.005 0.002 O170 0.076 0.064 0.062 -0.007 0.010 -0.001 O171 0.047 0.053 0.082 0.035 0.002 -0.002 O172 0.054 0.063 0.070 0.001 -0.006 0.005 C1 0.023 0.024 0.037 -0.006 0.000 0.000 C2 0.021 0.021 0.037 -0.005 0.002 0.001 C3 0.021 0.019 0.036 -0.004 0.006 0.003 C4 0.024 0.018 0.036 -0.003 0.007 0.001 C5 0.016 0.020 0.031 -0.002 0.003 0.002 C6 0.017 0.020 0.029 -0.001 0.004 -0.003 C7 0.017 0.021 0.026 0.002 0.003 0.003 C8 0.012 0.019 0.024 0.002 0.003 0.002 C9 0.023 0.021 0.035 -0.002 0.007 0.001 C10 0.025 0.017 0.040 -0.004 0.002 0.004 C11 0.022 0.022 0.042 -0.006 0.008 0.004 C12 0.022 0.022 0.043 -0.003 0.008 0.004 C13 0.022 0.021 0.044 -0.005 0.006 0.003 C14 0.024 0.023 0.050 -0.007 0.007 0.001 C15 0.021 0.020 0.039 0.006 0.001 0.003 C16 0.021 0.024 0.044 0.008 0.003 0.003 C17 0.019 0.024 0.050 0.003 0.006 -0.001 C18 0.022 0.028 0.053 0.000 0.004 0.000 C19 0.016 0.023 0.025 0.005 0.002 0.003 C20 0.016 0.026 0.027 0.001 0.001 0.005 C21 0.018 0.025 0.026 0.005 0.003 0.005 C22 0.019 0.024 0.028 0.007 0.006 0.005 C23 0.020 0.021 0.026 0.003 0.007 0.004 C24 0.020 0.021 0.026 0.003 0.004 0.008 C25 0.021 0.021 0.022 0.000 0.001 0.002 C26 0.016 0.022 0.026 0.003 0.006 0.005 C27 0.024 0.023 0.028 0.005 0.004 0.006 C28 0.022 0.018 0.031 0.006 0.005 0.001 C29 0.017 0.020 0.033 0.003 0.002 0.006 C30 0.019 0.022 0.033 0.007 -0.001 0.002 C31 0.026 0.024 0.032 0.007 0.006 0.007 C32 0.027 0.024 0.035 -0.002 0.004 -0.002 C33 0.019 0.024 0.033 0.000 0.003 -0.009 C34 0.022 0.026 0.033 -0.002 0.007 -0.006 C35 0.022 0.028 0.033 -0.001 0.006 -0.004 C36 0.024 0.026 0.033 -0.003 0.003 -0.004 C37 0.022 0.028 0.038 -0.003 0.006 -0.001 C38 0.022 0.027 0.031 -0.005 0.006 -0.004 C39 0.022 0.021 0.031 -0.001 0.005 0.002 C40 0.022 0.023 0.031 -0.001 0.005 0.000 C41 0.020 0.021 0.036 0.001 0.006 0.000 C42 0.018 0.019 0.037 0.001 0.006 0.002 C43 0.022 0.021 0.033 -0.001 0.006 0.002 C44 0.024 0.022 0.030 0.002 0.005 0.002 C45 0.021 0.029 0.033 0.000 0.005 0.000 C46 0.025 0.026 0.032 0.001 0.006 0.000 C47 0.024 0.028 0.053 0.002 0.005 -0.001 C48 0.024 0.028 0.047 0.004 0.002 0.002 C49 0.026 0.028 0.046 0.007 0.001 -0.002 C50 0.026 0.018 0.036 0.004 0.002 0.002 C51 0.023 0.025 0.025 -0.001 0.001 0.009 C52 0.019 0.030 0.026 0.004 0.000 0.004 C53 0.017 0.029 0.028 0.004 0.001 0.004 C54 0.023 0.021 0.028 0.002 -0.002 -0.003 C55 0.017 0.020 0.027 0.001 0.004 0.000 C56 0.012 0.026 0.027 0.004 0.004 0.000 C57 0.023 0.029 0.052 -0.005 0.007 -0.001 C58 0.030 0.038 0.054 -0.003 0.004 0.000 C59 0.019 0.027 0.051 -0.004 0.009 0.002 C60 0.025 0.031 0.052 -0.003 0.006 0.004 C61 0.025 0.030 0.051 -0.010 0.003 0.002 C62 0.031 0.022 0.043 -0.004 0.003 0.003 C63 0.031 0.025 0.044 -0.006 0.004 0.004 C64 0.021 0.027 0.034 -0.004 0.007 -0.007 C65 0.022 0.024 0.035 -0.001 0.006 -0.003 C66 0.022 0.025 0.038 0.005 0.002 -0.008 C67 0.032 0.026 0.038 0.003 0.000 -0.003 C68 0.025 0.025 0.036 -0.002 0.004 -0.002 C69 0.023 0.030 0.035 0.001 0.005 -0.007 C70 0.024 0.034 0.039 -0.007 0.006 -0.004 C71 0.023 0.034 0.033 0.000 0.003 -0.004 C72 0.028 0.043 0.040 0.002 0.007 0.002 C73 0.029 0.029 0.045 0.008 0.002 0.001 C74 0.029 0.027 0.044 0.005 0.001 -0.002 C75 0.035 0.029 0.047 0.002 0.001 0.000 C76 0.038 0.032 0.053 0.004 0.001 -0.003 C77 0.030 0.032 0.051 0.008 -0.001 -0.003 C78 0.035 0.030 0.053 0.004 0.006 -0.004 C79 0.038 0.032 0.049 0.002 -0.001 0.001 C80 0.027 0.025 0.042 0.002 0.004 0.000 C81 0.035 0.028 0.047 0.007 0.000 -0.001 C82 0.035 0.030 0.048 0.007 0.006 -0.002 C83 0.033 0.027 0.051 0.006 0.008 0.000 C84 0.031 0.024 0.046 0.002 0.009 -0.001 C85 0.036 0.028 0.053 -0.001 0.012 -0.007 C86 0.023 0.022 0.031 -0.003 0.004 0.003 C87 0.022 0.019 0.030 -0.003 0.007 0.001 C88 0.037 0.033 0.056 0.000 0.009 -0.002 C89 0.046 0.042 0.059 0.000 0.010 -0.006 C90 0.034 0.032 0.054 0.009 0.006 -0.001 C91 0.038 0.033 0.063 0.010 0.008 -0.004 C92 0.025 0.039 0.037 -0.005 0.004 -0.002 C93 0.038 0.030 0.060 0.004 0.011 -0.001 C94 0.024 0.026 0.031 -0.001 0.004 0.002 C95 0.029 0.033 0.035 -0.004 0.004 0.002 C96 0.016 0.025 0.038 -0.002 0.007 -0.003 O37W 0.063 0.082 0.063 -0.030 -0.011 0.018 O38W 0.070 0.077 0.058 0.019 -0.004 -0.010 O39W 0.034 0.034 0.052 -0.003 0.000 -0.003 O135 0.063 0.088 0.075 0.004 -0.001 -0.006 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' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 Na5 Mo1 Na6 157.79(11) . . ? O30 Mo1 Na5 95.14(19) . . ? O30 Mo1 Na6 106.4(2) . . ? O31 Mo1 Na5 117.7(2) . . ? O31 Mo1 Na6 75.3(2) . . ? O31 Mo1 O30 71.8(3) . . ? O36 Mo1 Na5 151.0(2) . . ? O36 Mo1 Na6 40.5(2) . . ? O36 Mo1 O30 71.7(3) . . ? O36 Mo1 O31 83.4(3) . . ? O36 Mo1 O39 153.5(3) . . ? O37 Mo1 Na5 103.7(3) . . ? O37 Mo1 Na6 55.5(3) . . ? O37 Mo1 O30 160.6(3) . . ? O37 Mo1 O31 94.9(3) . . ? O37 Mo1 O36 93.3(3) . . ? O37 Mo1 O38 104.9(4) . . ? O37 Mo1 O39 101.8(3) . . ? O38 Mo1 Na5 51.7(3) . . ? O38 Mo1 Na6 121.4(3) . . ? O38 Mo1 O30 90.4(3) . . ? O38 Mo1 O31 159.2(3) . . ? O38 Mo1 O36 101.5(3) . . ? O38 Mo1 O39 95.6(3) . . ? O39 Mo1 Na5 44.5(2) . . ? O39 Mo1 Na6 139.3(2) . . ? O39 Mo1 O30 88.2(3) . . ? O39 Mo1 O31 73.8(3) . . ? O33 Mo2 O30 80.4(3) . . ? O33 Mo2 O34 72.4(3) . . ? O33 Mo2 O36 144.7(3) . . ? O34 Mo2 O30 78.6(3) . . ? O35 Mo2 O30 91.2(3) . . ? O35 Mo2 O33 98.2(3) . . ? O35 Mo2 O34 167.1(3) . . ? O35 Mo2 O36 103.6(3) . . ? O36 Mo2 O30 71.8(3) . . ? O36 Mo2 O34 81.0(3) . . ? O45 Mo2 O30 162.9(3) . . ? O45 Mo2 O33 104.1(3) . . ? O45 Mo2 O34 87.0(3) . . ? O45 Mo2 O35 104.2(4) . . ? O45 Mo2 O36 97.1(3) . . ? O8 Mo3 Na9 144.6(2) . 3_445 ? O8 Mo3 O9 72.9(3) . . ? O8 Mo3 O22 81.1(3) . . ? O9 Mo3 Na9 72.9(2) . 3_445 ? O10 Mo3 Na9 67.9(3) . 3_445 ? O10 Mo3 O8 101.9(3) . . ? O10 Mo3 O9 87.8(3) . . ? O10 Mo3 O11 104.0(4) . . ? O10 Mo3 O12 99.1(3) . . ? O10 Mo3 O22 166.4(3) . . ? O11 Mo3 Na9 115.0(3) . 3_445 ? O11 Mo3 O8 100.3(3) . . ? O11 Mo3 O9 167.5(3) . . ? O11 Mo3 O12 101.2(3) . . ? O11 Mo3 O22 88.4(3) . . ? O12 Mo3 Na9 32.1(2) . 3_445 ? O12 Mo3 O8 145.1(3) . . ? O12 Mo3 O9 80.4(3) . . ? O12 Mo3 O22 72.5(3) . . ? O22 Mo3 Na9 102.0(2) . 3_445 ? O22 Mo3 O9 80.3(3) . . ? O71 Mo4 Na14 123.3(3) . 1_565 ? O71 Mo4 O83 142.4(4) . . ? O71 Mo4 O88 86.1(4) . . ? O71 Mo4 O89 78.3(4) . . ? O83 Mo4 Na14 43.9(3) . 1_565 ? O83 Mo4 O88 68.2(3) . . ? O83 Mo4 O89 73.3(4) . . ? O84 Mo4 Na14 134.2(3) . 1_565 ? O84 Mo4 O71 102.0(4) . . ? O84 Mo4 O83 103.1(4) . . ? O84 Mo4 O88 86.0(4) . . ? O84 Mo4 O89 172.4(4) . . ? O85 Mo4 Na14 63.0(3) . 1_565 ? O85 Mo4 O71 102.6(4) . . ? O85 Mo4 O83 98.1(4) . . ? O85 Mo4 O84 103.8(4) . . ? O85 Mo4 O88 164.9(4) . . ? O85 Mo4 O89 83.4(4) . . ? O88 Mo4 Na14 101.9(2) . 1_565 ? O89 Mo4 Na14 47.1(2) . 1_565 ? O89 Mo4 O88 86.5(3) . . ? O24 Mo5 O25 101.9(4) . . ? O24 Mo5 O31 168.0(3) . . ? O24 Mo5 O39 100.9(4) . . ? O24 Mo5 O41 85.8(3) . . ? O25 Mo5 O31 83.2(3) . . ? O25 Mo5 O39 145.6(3) . . ? O25 Mo5 O41 79.4(3) . . ? O39 Mo5 O31 70.0(3) . . ? O39 Mo5 O41 76.9(3) . . ? O41 Mo5 O31 84.5(3) . . ? O91 Mo5 O24 102.7(4) . . ? O91 Mo5 O25 99.6(4) . . ? O91 Mo5 O31 87.0(3) . . ? O91 Mo5 O39 100.1(4) . . ? O91 Mo5 O41 171.5(3) . . ? O46 Mo6 Na17 128.1(3) . . ? O46 Mo6 O48 101.3(4) . . ? O46 Mo6 O49 89.4(3) . . ? O46 Mo6 O50 168.4(3) . . ? O46 Mo6 O51 101.2(4) . . ? O47 Mo6 Na17 30.3(3) . . ? O47 Mo6 O46 104.0(4) . . ? O47 Mo6 O48 97.7(4) . . ? O47 Mo6 O49 165.1(3) . . ? O47 Mo6 O50 86.8(3) . . ? O47 Mo6 O51 102.2(4) . . ? O48 Mo6 Na17 106.5(3) . . ? O48 Mo6 O49 72.9(3) . . ? O48 Mo6 O50 81.2(3) . . ? O49 Mo6 Na17 140.3(2) . . ? O49 Mo6 O50 80.4(3) . . ? O50 Mo6 Na17 60.7(2) . . ? O51 Mo6 Na17 79.3(3) . . ? O51 Mo6 O48 145.2(3) . . ? O51 Mo6 O49 81.1(3) . . ? O51 Mo6 O50 71.8(3) . . ? O28 Mo7 O34 90.4(3) . . ? O28 Mo7 O42 72.4(3) . . ? O32 Mo7 O28 94.6(4) . . ? O32 Mo7 O33 102.3(4) . . ? O32 Mo7 O34 87.9(3) . . ? O32 Mo7 O42 156.4(4) . . ? O33 Mo7 O28 155.3(3) . . ? O33 Mo7 O34 72.6(3) . . ? O33 Mo7 O42 85.4(3) . . ? O42 Mo7 O34 73.0(3) . . ? O44 Mo7 O28 98.4(4) . . ? O44 Mo7 O32 104.2(4) . . ? O44 Mo7 O33 94.8(4) . . ? O44 Mo7 O34 164.4(3) . . ? O44 Mo7 O42 97.3(3) . . ? O1 Mo8 Na19 55.0(3) . 1_545 ? O1 Mo8 O2 102.6(4) . . ? O1 Mo8 O3 101.2(4) . . ? O1 Mo8 O4 168.1(3) . . ? O1 Mo8 O5 100.0(3) . . ? O1 Mo8 O23 82.8(3) . . ? O2 Mo8 Na19 137.9(3) . 1_545 ? O2 Mo8 O3 99.9(4) . . ? O2 Mo8 O4 86.5(3) . . ? O2 Mo8 O5 101.1(4) . . ? O2 Mo8 O23 174.6(3) . . ? O3 Mo8 Na19 58.3(3) . 1_545 ? O3 Mo8 O4 84.5(3) . . ? O3 Mo8 O23 78.8(3) . . ? O4 Mo8 Na19 122.2(2) . 1_545 ? O5 Mo8 Na19 116.7(2) . 1_545 ? O5 Mo8 O3 145.9(3) . . ? O5 Mo8 O4 70.3(3) . . ? O5 Mo8 O23 77.7(3) . . ? O23 Mo8 Na19 45.7(2) . 1_545 ? O23 Mo8 O4 88.1(3) . . ? O4 Mo9 O9 72.4(3) . . ? O5 Mo9 O4 73.1(3) . . ? O5 Mo9 O9 85.2(3) . . ? O6 Mo9 O4 96.7(3) . . ? O6 Mo9 O5 100.8(3) . . ? O6 Mo9 O7 105.4(4) . . ? O6 Mo9 O8 98.2(3) . . ? O6 Mo9 O9 165.7(3) . . ? O7 Mo9 O4 157.2(3) . . ? O7 Mo9 O5 97.0(4) . . ? O7 Mo9 O8 100.0(3) . . ? O7 Mo9 O9 86.6(3) . . ? O8 Mo9 O4 82.0(3) . . ? O8 Mo9 O5 150.2(3) . . ? O8 Mo9 O9 71.5(3) . . ? O51 Mo10 O50 72.1(3) . . ? O51 Mo10 O54 82.0(3) . . ? O51 Mo10 O55 152.0(3) . . ? O54 Mo10 O50 73.6(3) . . ? O55 Mo10 O50 88.4(3) . . ? O55 Mo10 O54 73.1(3) . . ? O56 Mo10 O50 165.5(3) . . ? O56 Mo10 O51 96.7(4) . . ? O56 Mo10 O54 96.3(3) . . ? O56 Mo10 O55 98.7(4) . . ? O57 Mo10 O50 86.5(3) . . ? O57 Mo10 O51 102.3(4) . . ? O57 Mo10 O54 157.3(4) . . ? O57 Mo10 O55 96.1(4) . . ? O57 Mo10 O56 105.2(4) . . ? O25 Mo11 Na12 105.5(3) . . ? O25 Mo11 O28 146.1(3) . . ? O25 Mo11 O29 80.6(3) . . ? O25 Mo11 O42 84.0(3) . . ? O26 Mo11 Na12 48.9(3) . . ? O26 Mo11 O25 103.5(4) . . ? O26 Mo11 O27 102.7(4) . . ? O26 Mo11 O28 100.7(4) . . ? O26 Mo11 O29 84.3(3) . . ? O26 Mo11 O42 166.8(3) . . ? O27 Mo11 Na12 146.5(3) . . ? O27 Mo11 O25 98.0(4) . . ? O27 Mo11 O28 99.5(4) . . ? O27 Mo11 O29 173.0(3) . . ? O27 Mo11 O42 86.8(3) . . ? O28 Mo11 Na12 73.7(3) . . ? O28 Mo11 O29 78.5(3) . . ? O28 Mo11 O42 68.3(3) . . ? O29 Mo11 Na12 39.7(2) . . ? O29 Mo11 O42 86.2(3) . . ? O42 Mo11 Na12 118.9(2) . . ? O80 Mo12 Na14 139.6(3) . 1_565 ? O80 Mo12 O83 149.7(4) . . ? O80 Mo12 O86 71.1(3) . . ? O80 Mo12 O88 83.4(4) . . ? O81 Mo12 Na14 64.8(3) . 1_565 ? O81 Mo12 O80 100.6(4) . . ? O81 Mo12 O83 98.1(4) . . ? O81 Mo12 O86 85.8(4) . . ? O81 Mo12 O88 155.4(4) . . ? O82 Mo12 Na14 123.6(3) . 1_565 ? O82 Mo12 O80 95.9(4) . . ? O82 Mo12 O81 104.1(4) . . ? O82 Mo12 O83 102.3(4) . . ? O82 Mo12 O86 165.2(4) . . ? O82 Mo12 O88 99.6(4) . . ? O83 Mo12 Na14 36.7(3) . 1_565 ? O83 Mo12 O86 86.9(3) . . ? O83 Mo12 O88 70.0(4) . . ? O86 Mo12 Na14 70.4(2) . 1_565 ? O88 Mo12 Na14 96.3(3) . 1_565 ? O88 Mo12 O86 72.4(3) . . ? O53 Mo13 O62 85.0(3) . . ? O58 Mo13 O53 80.3(3) . . ? O58 Mo13 O61 146.7(3) . . ? O58 Mo13 O62 84.7(3) . . ? O60 Mo13 O53 168.3(3) . . ? O60 Mo13 O58 98.9(4) . . ? O60 Mo13 O61 97.8(4) . . ? O60 Mo13 O62 83.3(3) . . ? O61 Mo13 O53 77.5(3) . . ? O61 Mo13 O62 68.8(3) . . ? O66 Mo13 O53 88.5(3) . . ? O66 Mo13 O58 102.5(4) . . ? O66 Mo13 O60 102.9(4) . . ? O66 Mo13 O61 101.5(4) . . ? O66 Mo13 O62 169.4(3) . . ? Na9 Mo14 Na8 102.69(12) 3_445 3_445 ? O12 Mo14 Na8 75.6(2) . 3_445 ? O12 Mo14 Na9 36.9(2) . 3_445 ? O12 Mo14 O16 82.1(3) . . ? O12 Mo14 O22 70.6(3) . . ? O13 Mo14 Na8 29.9(3) . 3_445 ? O13 Mo14 Na9 112.8(3) . 3_445 ? O13 Mo14 O12 98.6(3) . . ? O13 Mo14 O15 100.8(3) . . ? O13 Mo14 O16 159.2(3) . . ? O13 Mo14 O22 88.9(3) . . ? O14 Mo14 Na8 125.0(3) . 3_445 ? O14 Mo14 Na9 55.9(3) . 3_445 ? O14 Mo14 O12 92.1(4) . . ? O14 Mo14 O13 105.8(4) . . ? O14 Mo14 O15 101.1(4) . . ? O14 Mo14 O16 94.8(3) . . ? O14 Mo14 O22 159.1(3) . . ? O15 Mo14 Na8 114.3(2) . 3_445 ? O15 Mo14 Na9 143.0(2) . 3_445 ? O15 Mo14 O12 152.4(3) . . ? O15 Mo14 O16 72.8(3) . . ? O15 Mo14 O22 90.3(3) . . ? O16 Mo14 Na8 134.3(2) . 3_445 ? O16 Mo14 Na9 80.2(2) . 3_445 ? O16 Mo14 O22 71.7(3) . . ? O22 Mo14 Na8 63.4(2) . 3_445 ? O22 Mo14 Na9 104.9(2) . 3_445 ? Na11 Mo15 Na19 149.79(13) 1_545 1_545 ? O3 Mo15 Na11 132.1(3) . 1_545 ? O3 Mo15 Na19 49.1(3) . 1_545 ? O3 Mo15 O16 84.8(3) . . ? O3 Mo15 O20 80.0(3) . . ? O15 Mo15 Na11 64.5(2) . 1_545 ? O15 Mo15 Na19 133.7(3) . 1_545 ? O15 Mo15 O3 148.2(3) . . ? O15 Mo15 O16 70.5(3) . . ? O15 Mo15 O20 78.3(3) . . ? O16 Mo15 Na11 134.2(2) . 1_545 ? O16 Mo15 Na19 72.4(2) . 1_545 ? O18 Mo15 Na11 110.5(3) . 1_545 ? O18 Mo15 Na19 49.0(3) . 1_545 ? O18 Mo15 O3 96.4(4) . . ? O18 Mo15 O15 101.3(4) . . ? O18 Mo15 O16 85.9(3) . . ? O18 Mo15 O20 170.7(3) . . ? O19 Mo15 Na11 34.5(3) . 1_545 ? O19 Mo15 Na19 119.7(3) . 1_545 ? O19 Mo15 O3 102.7(3) . . ? O19 Mo15 O15 99.0(3) . . ? O19 Mo15 O16 167.9(3) . . ? O19 Mo15 O18 102.5(4) . . ? O19 Mo15 O20 86.7(3) . . ? O20 Mo15 Na11 77.9(2) . 1_545 ? O20 Mo15 Na19 124.9(2) . 1_545 ? O20 Mo15 O16 85.3(3) . . ? O48 Mo16 O49 71.0(3) . . ? O48 Mo16 O61 152.6(3) . . ? O48 Mo16 O62 83.1(3) . . ? O61 Mo16 O49 89.0(3) . . ? O61 Mo16 O62 72.8(3) . . ? O62 Mo16 O49 72.0(3) . . ? O63 Mo16 O48 101.1(4) . . ? O63 Mo16 O49 86.9(3) . . ? O63 Mo16 O61 96.1(4) . . ? O63 Mo16 O62 156.1(4) . . ? O67 Mo16 O48 95.4(4) . . ? O67 Mo16 O49 163.4(4) . . ? O67 Mo16 O61 100.4(4) . . ? O67 Mo16 O62 97.6(4) . . ? O67 Mo16 O63 105.4(4) . . ? O55 Mo17 O54 69.5(3) . . ? O55 Mo17 O68 76.9(3) . . ? O58 Mo17 O54 83.7(3) . . ? O58 Mo17 O55 145.6(3) . . ? O58 Mo17 O68 80.1(3) . . ? O59 Mo17 O54 167.2(3) . . ? O59 Mo17 O55 100.9(4) . . ? O59 Mo17 O58 101.5(4) . . ? O59 Mo17 O65 103.0(4) . . ? O59 Mo17 O68 83.4(3) . . ? O65 Mo17 O54 87.1(3) . . ? O65 Mo17 O55 97.6(4) . . ? O65 Mo17 O58 102.3(4) . . ? O65 Mo17 O68 172.4(3) . . ? O68 Mo17 O54 86.1(3) . . ? O69 Mo18 O70 103.1(4) . . ? O69 Mo18 O71 99.6(4) . . ? O69 Mo18 O72 85.7(4) . . ? O69 Mo18 O73 171.6(4) . . ? O69 Mo18 O74 100.6(4) . . ? O70 Mo18 O71 100.5(4) . . ? O70 Mo18 O72 168.4(4) . . ? O70 Mo18 O73 84.7(4) . . ? O70 Mo18 O74 99.5(4) . . ? O71 Mo18 O72 85.2(4) . . ? O71 Mo18 O73 81.6(4) . . ? O71 Mo18 O74 147.3(4) . . ? O73 Mo18 O72 86.2(3) . . ? O74 Mo18 O72 71.1(3) . . ? O74 Mo18 O73 74.8(4) . . ? O72 Mo19 O78 72.3(3) . . ? O74 Mo19 O72 74.0(3) . . ? O74 Mo19 O77 151.1(4) . . ? O74 Mo19 O78 87.2(3) . . ? O75 Mo19 O72 94.5(4) . . ? O75 Mo19 O74 101.3(4) . . ? O75 Mo19 O76 106.4(4) . . ? O75 Mo19 O77 97.3(4) . . ? O75 Mo19 O78 161.9(4) . . ? O76 Mo19 O72 158.4(4) . . ? O76 Mo19 O74 95.8(4) . . ? O76 Mo19 O77 100.0(4) . . ? O76 Mo19 O78 88.4(4) . . ? O77 Mo19 O72 82.7(3) . . ? O77 Mo19 O78 69.4(3) . . ? O77 Mo20 O78 73.7(3) . . ? O77 Mo20 O80 147.3(4) . . ? O77 Mo20 O86 82.8(3) . . ? O79 Mo20 O77 96.8(4) . . ? O79 Mo20 O78 166.9(4) . . ? O79 Mo20 O80 103.4(4) . . ? O79 Mo20 O86 89.8(4) . . ? O79 Mo20 O92 102.8(5) . . ? O80 Mo20 O78 81.6(3) . . ? O80 Mo20 O86 72.0(3) . . ? O86 Mo20 O78 80.1(3) . . ? O92 Mo20 O77 102.8(4) . . ? O92 Mo20 O78 88.4(4) . . ? O92 Mo20 O80 97.4(4) . . ? O92 Mo20 O86 165.3(4) . . ? O30 P1 O41 110.8(4) . . ? O30 P1 O42 112.4(4) . . ? O30 P1 O43 110.3(4) . . ? O41 P1 O42 106.7(4) . . ? O41 P1 O43 110.6(5) . . ? O43 P1 O42 106.0(4) . . ? O29 P2 Na6 148.6(3) . . ? O29 P2 O31 108.2(4) . . ? O29 P2 O34 110.5(4) . . ? O29 P2 O40 110.4(4) . . ? O31 P2 Na6 88.0(3) . . ? O34 P2 Na6 87.6(3) . . ? O34 P2 O31 109.8(4) . . ? O34 P2 O40 109.3(4) . . ? O40 P2 Na6 38.2(3) . . ? O40 P2 O31 108.6(4) . . ? O20 P3 O4 105.3(4) . . ? O20 P3 O21 109.6(4) . . ? O20 P3 O22 110.4(4) . . ? O21 P3 O4 112.1(4) . . ? O21 P3 O22 107.7(4) . . ? O22 P3 O4 111.7(4) . . ? O9 P4 O16 110.0(4) . . ? O17 P4 O9 109.4(4) . . ? O17 P4 O16 107.0(4) . . ? O23 P4 O9 109.1(4) . . ? O23 P4 O16 107.0(4) . . ? O23 P4 O17 114.3(5) . . ? O52 P5 O49 109.8(4) . . ? O52 P5 O54 111.5(4) . . ? O53 P5 O49 108.4(4) . . ? O53 P5 O52 109.3(4) . . ? O53 P5 O54 106.9(4) . . ? O54 P5 O49 110.9(4) . . ? O50 P6 O64 109.0(4) . . ? O62 P6 O50 111.6(4) . . ? O62 P6 O64 105.5(5) . . ? O68 P6 O50 110.6(5) . . ? O68 P6 O62 109.0(4) . . ? O68 P6 O64 111.0(4) . . ? O78 P7 O73 111.1(5) . . ? O78 P7 O87 106.0(5) . . ? O87 P7 O73 106.7(5) . . ? O88 P7 O73 108.5(5) . . ? O88 P7 O78 113.9(5) . . ? O88 P7 O87 110.4(6) . . ? O72 P8 O86 110.2(5) . . ? O72 P8 O90 105.9(5) . . ? O89 P8 O72 109.5(5) . . ? O89 P8 O86 111.1(5) . . ? O89 P8 O90 113.7(5) . . ? O90 P8 O86 106.1(5) . . ? Na6 Na1 Na14 133.47(17) . . ? Na6 Na1 Na15 110.00(17) . . ? Na15 Na1 Na14 61.57(15) . . ? O5W Na1 Na6 145.8(3) . . ? O5W Na1 Na14 34.5(2) . . ? O5W Na1 Na15 89.2(3) . . ? O5W Na1 O7 86.6(3) . . ? O5W Na1 O28W 104.7(3) . . ? O5W Na1 O29W 105.0(3) . . ? O5W Na1 O37 155.8(3) . . ? O5W Na1 O113 88.2(3) . . ? O7 Na1 Na6 127.4(3) . . ? O7 Na1 Na14 83.8(2) . . ? O7 Na1 Na15 49.1(2) . . ? O7 Na1 O28W 163.1(4) . . ? O7 Na1 O37 76.7(3) . . ? O7 Na1 O113 114.5(3) . . ? O28W Na1 Na6 41.6(2) . . ? O28W Na1 Na14 98.4(2) . . ? O28W Na1 Na15 117.5(3) . . ? O28W Na1 O37 95.8(3) . . ? O28W Na1 O113 78.9(3) . . ? O29W Na1 Na6 78.1(2) . . ? O29W Na1 Na14 70.5(2) . . ? O29W Na1 Na15 38.3(2) . . ? O29W Na1 O7 85.4(3) . . ? O29W Na1 O28W 79.6(3) . . ? O29W Na1 O37 91.2(3) . . ? O29W Na1 O113 157.1(3) . . ? O37 Na1 Na6 54.5(2) . . ? O37 Na1 Na14 154.3(3) . . ? O37 Na1 Na15 92.8(2) . . ? O37 Na1 O113 83.1(3) . . ? O113 Na1 Na6 80.6(2) . . ? O113 Na1 Na14 120.6(3) . . ? O113 Na1 Na15 163.5(3) . . ? Na8 Na2 Na11 95.90(15) 3_445 4_444 ? O11 Na2 Na8 43.1(2) . 3_445 ? O11 Na2 Na11 99.1(2) . 4_444 ? O11 Na2 O27W 96.5(3) . . ? O11 Na2 O93 93.8(3) . 3_445 ? O11 Na2 O126 78.2(3) . 3_445 ? O24 Na2 Na8 131.0(3) . 3_445 ? O24 Na2 Na11 60.7(2) . 4_444 ? O24 Na2 O11 95.2(3) . . ? O24 Na2 O27W 95.2(3) . . ? O24 Na2 O93 87.8(3) . 3_445 ? O24 Na2 O126 172.8(4) . 3_445 ? O27W Na2 Na8 71.7(2) . 3_445 ? O27W Na2 Na11 34.6(2) . 4_444 ? O27W Na2 O93 168.9(4) . 3_445 ? O27W Na2 O126 83.0(3) . 3_445 ? O93 Na2 Na8 114.1(3) 3_445 3_445 ? O93 Na2 Na11 146.8(3) 3_445 4_444 ? O94 Na2 Na8 134.9(3) 3_445 3_445 ? O94 Na2 Na11 100.7(3) 3_445 4_444 ? O94 Na2 O11 160.2(4) 3_445 . ? O94 Na2 O24 93.4(3) 3_445 . ? O94 Na2 O27W 100.4(3) 3_445 . ? O94 Na2 O93 68.7(3) 3_445 3_445 ? O94 Na2 O126 93.7(3) 3_445 3_445 ? O126 Na2 Na8 41.9(2) 3_445 3_445 ? O126 Na2 Na11 117.3(3) 3_445 4_444 ? O126 Na2 O93 95.3(3) 3_445 3_445 ? Na4 Na3 Na20 100.27(15) . . ? O3W Na3 Na4 40.5(2) . . ? O3W Na3 Na20 68.8(2) . . ? O3W Na3 O4W 73.6(3) . . ? O3W Na3 O56 93.9(3) . . ? O3W Na3 O76 117.5(3) . . ? O3W Na3 O162 165.0(4) . . ? O3W Na3 O163 100.4(4) . . ? O3W Na3 O166 79.5(3) . . ? O4W Na3 Na4 42.8(2) . . ? O4W Na3 Na20 141.6(3) . . ? O56 Na3 Na4 99.5(3) . . ? O56 Na3 Na20 45.2(2) . . ? O56 Na3 O4W 132.9(3) . . ? O56 Na3 O76 83.6(3) . . ? O56 Na3 O162 91.9(3) . . ? O56 Na3 O163 147.9(4) . . ? O56 Na3 O166 73.9(3) . . ? O76 Na3 Na4 78.2(2) . . ? O76 Na3 Na20 128.3(3) . . ? O76 Na3 O4W 64.6(3) . . ? O76 Na3 O163 113.9(4) . . ? O76 Na3 O166 152.9(4) . . ? O162 Na3 Na4 151.2(3) . . ? O162 Na3 Na20 106.4(3) . . ? O162 Na3 O4W 112.0(3) . . ? O162 Na3 O76 76.9(3) . . ? O162 Na3 O163 68.1(3) . . ? O162 Na3 O166 88.8(3) . . ? O163 Na3 Na4 110.0(3) . . ? O163 Na3 Na20 114.8(3) . . ? O163 Na3 O4W 79.0(3) . . ? O163 Na3 O166 80.7(3) . . ? O166 Na3 Na4 119.7(3) . . ? O166 Na3 Na20 34.7(2) . . ? O166 Na3 O4W 142.4(3) . . ? Na18 Na4 Na3 107.72(16) . . ? O1W Na4 Na3 122.2(3) . . ? O1W Na4 Na18 78.8(3) . . ? O1W Na4 O2W 75.3(3) . . ? O1W Na4 O3W 163.6(4) . . ? O1W Na4 O4W 90.8(4) . . ? O1W Na4 O66 87.1(3) . 4_455 ? O1W Na4 O84 101.1(4) . 4_445 ? O2W Na4 Na3 74.3(3) . . ? O2W Na4 Na18 42.7(2) . . ? O2W Na4 O4W 98.8(3) . . ? O2W Na4 O66 162.2(3) . 4_455 ? O2W Na4 O84 87.9(3) . 4_445 ? O3W Na4 Na3 41.9(2) . . ? O3W Na4 Na18 101.0(3) . . ? O3W Na4 O2W 93.3(3) . . ? O3W Na4 O4W 79.2(3) . . ? O3W Na4 O66 104.5(3) . 4_455 ? O3W Na4 O84 90.0(3) . 4_445 ? O4W Na4 Na3 48.0(3) . . ? O4W Na4 Na18 141.4(3) . . ? O4W Na4 O84 167.6(4) . 4_445 ? O66 Na4 Na3 118.9(3) 4_455 . ? O66 Na4 Na18 131.5(3) 4_455 . ? O66 Na4 O4W 84.2(3) 4_455 . ? O66 Na4 O84 92.7(3) 4_455 4_445 ? O84 Na4 Na3 125.3(3) 4_445 . ? O84 Na4 Na18 46.6(2) 4_445 . ? Mo1 Na5 Na11 123.82(17) . 4_444 ? O6 Na5 Mo1 77.4(2) . . ? O6 Na5 Na11 129.2(2) . 4_444 ? O6 Na5 O38 84.5(3) . . ? O26W Na5 Mo1 125.1(3) . . ? O26W Na5 Na11 41.3(2) . 4_444 ? O26W Na5 O6 88.0(3) . . ? O26W Na5 O38 155.4(3) . . ? O26W Na5 O39 91.7(3) . . ? O31W Na5 Mo1 93.5(2) . . ? O31W Na5 Na11 41.7(2) . 4_444 ? O31W Na5 O6 158.0(3) . . ? O31W Na5 O26W 80.9(3) . . ? O31W Na5 O32W 91.5(3) . . ? O31W Na5 O38 97.8(3) . . ? O31W Na5 O39 81.6(3) . . ? O32W Na5 Mo1 146.1(3) . . ? O32W Na5 Na11 80.1(3) . 4_444 ? O32W Na5 O6 107.2(3) . . ? O32W Na5 O26W 88.8(3) . . ? O32W Na5 O38 115.8(3) . . ? O32W Na5 O39 172.9(4) . . ? O38 Na5 Mo1 30.35(16) . . ? O38 Na5 Na11 138.7(2) . 4_444 ? O39 Na5 Mo1 33.98(19) . . ? O39 Na5 Na11 95.6(3) . 4_444 ? O39 Na5 O6 79.8(3) . . ? O39 Na5 O38 64.0(3) . . ? Mo1 Na6 Na1 70.90(11) . . ? Mo1 Na6 Na17 143.20(16) . . ? P2 Na6 Mo1 59.38(9) . . ? P2 Na6 Na1 92.56(14) . . ? P2 Na6 Na17 89.94(15) . . ? Na1 Na6 Na17 135.35(17) . . ? O10W Na6 Mo1 150.6(3) . . ? O10W Na6 P2 116.0(3) . . ? O10W Na6 Na1 137.3(3) . . ? O10W Na6 Na17 28.4(3) . . ? O10W Na6 O28W 95.1(3) . . ? O10W Na6 O36 119.0(4) . . ? O10W Na6 O37 166.2(3) . . ? O10W Na6 O109 82.7(3) . . ? O28W Na6 Mo1 113.7(3) . . ? O28W Na6 P2 112.9(3) . . ? O28W Na6 Na1 42.9(2) . . ? O28W Na6 Na17 96.0(3) . . ? O28W Na6 O36 144.9(3) . . ? O28W Na6 O37 85.5(3) . . ? O28W Na6 O109 80.7(3) . . ? O36 Na6 Mo1 31.63(19) . . ? O36 Na6 P2 61.7(2) . . ? O36 Na6 Na1 102.1(2) . . ? O36 Na6 Na17 117.9(3) . . ? O36 Na6 O37 59.4(3) . . ? O37 Na6 Mo1 29.21(16) . . ? O37 Na6 P2 76.11(19) . . ? O37 Na6 Na1 42.88(18) . . ? O37 Na6 Na17 165.3(2) . . ? O40 Na6 Mo1 79.1(2) . . ? O40 Na6 P2 24.3(2) . . ? O40 Na6 Na1 86.3(2) . . ? O40 Na6 Na17 78.2(2) . . ? O40 Na6 O10W 106.6(4) . . ? O40 Na6 O28W 92.8(3) . . ? O40 Na6 O36 85.9(3) . . ? O40 Na6 O37 87.1(3) . . ? O40 Na6 O109 169.2(4) . . ? O109 Na6 Mo1 95.6(2) . . ? O109 Na6 P2 154.4(3) . . ? O109 Na6 Na1 83.1(2) . . ? O109 Na6 Na17 110.9(3) . . ? O109 Na6 O36 94.5(3) . . ? O109 Na6 O37 83.8(3) . . ? O21W Na7 Na16 100.5(4) . 4_444 ? O21W Na7 O23W 87.5(5) . . ? O21W Na7 O122 79.1(4) . 2_554 ? O22W Na7 Na16 31.1(3) . 4_444 ? O22W Na7 O21W 87.1(5) . . ? O22W Na7 O23W 76.6(4) . . ? O22W Na7 O121 80.5(4) . 2_554 ? O22W Na7 O122 103.5(4) . 2_554 ? O23W Na7 Na16 49.9(3) . 4_444 ? O23W Na7 O122 166.6(4) . 2_554 ? O116 Na7 Na16 114.6(3) . 4_444 ? O116 Na7 O21W 121.8(5) . . ? O116 Na7 O22W 143.4(4) . . ? O116 Na7 O23W 82.3(4) . . ? O116 Na7 O121 89.6(4) . 2_554 ? O116 Na7 O122 103.8(3) . 2_554 ? O121 Na7 Na16 89.5(3) 2_554 4_444 ? O121 Na7 O21W 137.4(5) 2_554 . ? O121 Na7 O23W 127.8(4) 2_554 . ? O121 Na7 O122 64.8(3) 2_554 2_554 ? O122 Na7 Na16 133.5(3) 2_554 4_444 ? Na2 Na8 Mo14 116.36(16) 3 3 ? O11 Na8 Mo14 75.6(2) 3 3 ? O11 Na8 Na2 40.8(2) 3 3 ? O11 Na8 O127 100.9(3) 3 . ? O13 Na8 Mo14 21.43(19) 3 3 ? O13 Na8 Na2 136.5(3) 3 3 ? O13 Na8 O11 96.2(3) 3 3 ? O13 Na8 O20W 105.5(3) 3 . ? O13 Na8 O126 144.7(4) 3 . ? O13 Na8 O127 85.0(3) 3 . ? O19W Na8 Mo14 109.6(4) . 3 ? O19W Na8 Na2 132.4(4) . 3 ? O19W Na8 O11 167.9(4) . 3 ? O19W Na8 O13 88.2(4) . 3 ? O19W Na8 O20W 102.4(4) . . ? O19W Na8 O126 93.3(4) . . ? O19W Na8 O127 68.1(4) . . ? O20W Na8 Mo14 98.4(3) . 3 ? O20W Na8 Na2 82.9(3) . 3 ? O20W Na8 O11 87.3(3) . 3 ? O20W Na8 O126 108.6(3) . . ? O20W Na8 O127 166.0(4) . . ? O126 Na8 Mo14 139.8(3) . 3 ? O126 Na8 Na2 42.4(2) . 3 ? O126 Na8 O11 76.5(3) . 3 ? O126 Na8 O127 63.2(3) . . ? O127 Na8 Mo14 94.6(2) . 3 ? O127 Na8 Na2 95.9(2) . 3 ? Mo14 Na9 Mo3 55.33(7) 3 3 ? O12 Na9 Mo3 25.6(2) 3 3 ? O12 Na9 Mo14 30.5(2) 3 3 ? O12 Na9 O14 58.5(3) 3 3 ? O12 Na9 O17 77.6(3) 3 3 ? O12 Na9 O17W 128.5(4) 3 . ? O12 Na9 O18W 141.2(4) 3 . ? O12 Na9 O128 86.0(3) 3 . ? O14 Na9 Mo3 83.7(2) 3 3 ? O14 Na9 Mo14 28.42(16) 3 3 ? O17 Na9 Mo3 76.8(2) 3 3 ? O17 Na9 Mo14 72.6(2) 3 3 ? O17 Na9 O14 78.3(3) 3 3 ? O17W Na9 Mo3 103.5(3) . 3 ? O17W Na9 Mo14 150.8(3) . 3 ? O17W Na9 O14 158.4(4) . 3 ? O17W Na9 O17 83.5(3) . 3 ? O17W Na9 O128 90.1(4) . . ? O18W Na9 Mo3 166.4(3) . 3 ? O18W Na9 Mo14 111.1(3) . 3 ? O18W Na9 O14 82.8(3) . 3 ? O18W Na9 O17 98.9(3) . 3 ? O18W Na9 O17W 88.6(4) . . ? O18W Na9 O128 107.4(4) . . ? O128 Na9 Mo3 79.1(3) . 3 ? O128 Na9 Mo14 103.4(3) . 3 ? O128 Na9 O14 111.5(3) . 3 ? O128 Na9 O17 152.7(4) . 3 ? O1 Na10 Na19 43.8(2) . 1_545 ? O1 Na10 O114 97.7(3) . . ? O15W Na10 Na19 36.7(3) . 1_545 ? O15W Na10 O1 73.6(3) . . ? O15W Na10 O114 170.4(4) . . ? O15W Na10 O118 101.0(4) . . ? O15W Na10 O130 116.8(4) . . ? O16W Na10 Na19 62.5(3) . 1_545 ? O16W Na10 O1 80.9(3) . . ? O16W Na10 O15W 83.0(4) . . ? O16W Na10 O114 99.8(3) . . ? O16W Na10 O118 174.8(4) . . ? O16W Na10 O130 80.8(3) . . ? O114 Na10 Na19 137.3(3) . 1_545 ? O118 Na10 Na19 119.0(3) . 1_545 ? O118 Na10 O1 97.0(3) . . ? O118 Na10 O114 75.7(3) . . ? O118 Na10 O130 100.1(4) . . ? O130 Na10 Na19 133.7(3) . 1_545 ? O130 Na10 O1 157.6(4) . . ? O130 Na10 O114 72.8(3) . . ? Mo15 Na11 Na2 135.53(17) 1_565 4_454 ? Na5 Na11 Mo15 110.57(15) 4_454 1_565 ? Na5 Na11 Na2 99.40(16) 4_454 4_454 ? O19 Na11 Mo15 23.30(18) 1_565 1_565 ? O19 Na11 Na2 112.6(3) 1_565 4_454 ? O19 Na11 Na5 127.6(3) 1_565 4_454 ? O26W Na11 Mo15 150.4(3) 4_454 1_565 ? O26W Na11 Na2 70.9(2) 4_454 4_454 ? O26W Na11 Na5 42.1(2) 4_454 4_454 ? O26W Na11 O19 169.1(4) 4_454 1_565 ? O26W Na11 O27W 86.1(3) 4_454 4_454 ? O26W Na11 O31W 81.2(3) 4_454 4_454 ? O26W Na11 O35 90.0(3) 4_454 . ? O27W Na11 Mo15 123.0(3) 4_454 1_565 ? O27W Na11 Na2 34.9(2) 4_454 4_454 ? O27W Na11 Na5 125.9(3) 4_454 4_454 ? O27W Na11 O19 102.5(3) 4_454 1_565 ? O27W Na11 O35 86.6(3) 4_454 . ? O31W Na11 Mo15 76.8(2) 4_454 1_565 ? O31W Na11 Na2 109.8(3) 4_454 4_454 ? O31W Na11 Na5 41.2(2) 4_454 4_454 ? O31W Na11 O19 87.9(3) 4_454 1_565 ? O31W Na11 O27W 144.6(4) 4_454 4_454 ? O31W Na11 O35 126.1(4) 4_454 . ? O35 Na11 Mo15 87.1(3) . 1_565 ? O35 Na11 Na2 117.1(3) . 4_454 ? O35 Na11 Na5 104.1(3) . 4_454 ? O35 Na11 O19 97.0(3) . 1_565 ? Na23 Na12 Mo11 88.3(2) 3_445 . ? O6W Na12 Mo11 92.9(3) . . ? O6W Na12 Na23 46.0(3) . 3_445 ? O6W Na12 O11W 91.2(4) . . ? O6W Na12 O26 69.0(3) . . ? O7W Na12 Mo11 114.5(3) . . ? O7W Na12 Na23 136.4(4) . 3_445 ? O7W Na12 O6W 93.9(4) . . ? O7W Na12 O11W 168.2(4) . . ? O7W Na12 O26 126.6(4) . . ? O7W Na12 O29 108.8(4) . . ? O7W Na12 O64 80.4(4) . . ? O11W Na12 Mo11 75.7(3) . . ? O11W Na12 Na23 45.9(3) . 3_445 ? O11W Na12 O26 65.2(3) . . ? O26 Na12 Mo11 27.04(18) . . ? O26 Na12 Na23 62.7(3) . 3_445 ? O29 Na12 Mo11 37.2(2) . . ? O29 Na12 Na23 111.1(3) . 3_445 ? O29 Na12 O6W 129.9(4) . . ? O29 Na12 O11W 75.5(3) . . ? O29 Na12 O26 61.5(3) . . ? O29 Na12 O64 81.3(3) . . ? O64 Na12 Mo11 118.5(3) . . ? O64 Na12 Na23 122.3(3) . 3_445 ? O64 Na12 O6W 147.7(4) . . ? O64 Na12 O11W 89.6(4) . . ? O64 Na12 O26 138.6(3) . . ? O12W Na13 Na18 99.2(4) . . ? O12W Na13 O13W 72.5(4) . . ? O12W Na13 O70 105.5(4) . . ? O12W Na13 O143 98.3(4) . 3_455 ? O13W Na13 Na18 42.0(3) . . ? O13W Na13 O143 170.0(4) . 3_455 ? O14W Na13 Na18 45.2(3) . . ? O14W Na13 O12W 94.3(4) . . ? O14W Na13 O13W 80.0(4) . . ? O14W Na13 O46 79.1(3) . . ? O14W Na13 O70 153.6(4) . . ? O14W Na13 O143 105.0(4) . 3_455 ? O46 Na13 Na18 79.5(3) . . ? O46 Na13 O12W 172.0(5) . . ? O46 Na13 O13W 110.4(4) . . ? O46 Na13 O70 82.2(3) . . ? O46 Na13 O143 79.2(3) . 3_455 ? O70 Na13 Na18 113.0(3) . . ? O70 Na13 O13W 89.3(4) . . ? O70 Na13 O143 89.6(3) . 3_455 ? O143 Na13 Na18 146.3(3) 3_455 . ? Mo4 Na14 Mo12 58.34(9) 1_545 1_545 ? Mo4 Na14 Na1 163.2(2) 1_545 . ? Mo4 Na14 Na15 120.6(2) 1_545 . ? Mo12 Na14 Na1 125.60(19) 1_545 . ? Mo12 Na14 Na15 176.54(19) 1_545 . ? Na15 Na14 Na1 56.46(14) . . ? O5W Na14 Mo4 155.0(3) . 1_545 ? O5W Na14 Mo12 96.7(3) . 1_545 ? O5W Na14 Na1 34.3(2) . . ? O5W Na14 Na15 84.3(3) . . ? O5W Na14 O59 79.0(3) . . ? O5W Na14 O83 122.8(4) . 1_545 ? O5W Na14 O85 170.1(4) . 1_545 ? O5W Na14 O89 130.6(4) . 1_545 ? O30W Na14 Mo4 112.3(3) . 1_545 ? O30W Na14 Mo12 143.5(3) . 1_545 ? O30W Na14 Na1 74.5(3) . . ? O30W Na14 Na15 33.1(3) . . ? O30W Na14 O5W 87.3(4) . . ? O30W Na14 O59 132.6(4) . . ? O30W Na14 O83 143.1(4) . 1_545 ? O30W Na14 O85 95.2(4) . 1_545 ? O30W Na14 O89 80.5(3) . 1_545 ? O59 Na14 Mo4 97.0(3) . 1_545 ? O59 Na14 Mo12 83.5(3) . 1_545 ? O59 Na14 Na1 68.8(2) . . ? O59 Na14 Na15 99.9(3) . . ? O59 Na14 O83 78.4(3) . 1_545 ? O59 Na14 O85 92.4(3) . 1_545 ? O59 Na14 O89 140.6(4) . 1_545 ? O83 Na14 Mo4 33.4(2) 1_545 1_545 ? O83 Na14 Mo12 29.0(2) 1_545 1_545 ? O83 Na14 Na1 142.4(3) 1_545 . ? O83 Na14 Na15 151.3(3) 1_545 . ? O83 Na14 O85 59.2(3) 1_545 1_545 ? O83 Na14 O89 63.9(3) 1_545 1_545 ? O85 Na14 Mo4 30.16(18) 1_545 1_545 ? O85 Na14 Mo12 87.1(2) 1_545 1_545 ? O85 Na14 Na1 137.6(3) 1_545 . ? O85 Na14 Na15 92.5(3) 1_545 . ? O89 Na14 Mo4 44.6(2) 1_545 1_545 ? O89 Na14 Mo12 69.4(2) 1_545 1_545 ? O89 Na14 Na1 150.6(3) 1_545 . ? O89 Na14 Na15 107.4(3) 1_545 . ? O89 Na14 O85 59.2(3) 1_545 1_545 ? Na1 Na15 Na14 61.97(15) . . ? O7 Na15 Na1 40.8(2) . . ? O7 Na15 Na14 79.7(2) . . ? O10 Na15 Na1 128.6(3) . . ? O10 Na15 Na14 113.5(3) . . ? O10 Na15 O7 88.1(3) . . ? O29W Na15 Na1 39.3(2) . . ? O29W Na15 Na14 71.1(3) . . ? O29W Na15 O7 78.4(3) . . ? O29W Na15 O10 164.9(4) . . ? O30W Na15 Na1 79.5(3) . . ? O30W Na15 Na14 33.7(3) . . ? O30W Na15 O7 73.8(3) . . ? O30W Na15 O10 80.0(3) . . ? O30W Na15 O29W 102.4(4) . . ? O40W Na15 Na1 116.3(4) . . ? O40W Na15 Na14 77.2(4) . . ? O40W Na15 O7 154.4(5) . . ? O40W Na15 O10 111.3(5) . . ? O40W Na15 O29W 83.6(4) . . ? O40W Na15 O30W 92.7(4) . . ? O91 Na15 Na1 93.9(3) . . ? O91 Na15 Na14 155.9(3) . . ? O91 Na15 O7 81.8(3) . . ? O91 Na15 O10 81.0(3) . . ? O91 Na15 O29W 90.2(4) . . ? O91 Na15 O30W 149.4(5) . . ? O91 Na15 O40W 116.6(5) . . ? O2 Na16 Na7 104.8(3) 4_454 4_454 ? O2 Na16 O43 132.1(4) 4_454 . ? O2 Na16 O39W 103.6(5) 4_454 . ? O22W Na16 Na7 31.0(3) 4_454 4_454 ? O22W Na16 O2 135.6(4) 4_454 4_454 ? O22W Na16 O24W 92.7(4) 4_454 . ? O22W Na16 O43 91.8(3) 4_454 . ? O22W Na16 O39W 90.6(6) 4_454 . ? O24W Na16 Na7 92.4(3) . 4_454 ? O24W Na16 O2 82.2(4) . 4_454 ? O24W Na16 O43 90.1(4) . . ? O24W Na16 O39W 167.7(6) . . ? O25W Na16 Na7 93.6(4) . 4_454 ? O25W Na16 O2 75.7(5) . 4_454 ? O25W Na16 O22W 103.3(5) . 4_454 ? O25W Na16 O24W 157.9(5) . . ? O25W Na16 O43 104.3(5) . . ? O43 Na16 Na7 122.8(3) . 4_454 ? O43 Na16 O39W 77.9(5) . . ? Mo6 Na17 Na6 116.91(18) . . ? O8W Na17 Mo6 88.7(3) . . ? O8W Na17 Na6 82.3(3) . . ? O8W Na17 O9W 83.5(5) . . ? O8W Na17 O57 141.5(4) . . ? O8W Na17 O75 142.4(5) . . ? O9W Na17 Mo6 144.8(4) . . ? O9W Na17 Na6 96.0(3) . . ? O9W Na17 O57 128.8(4) . . ? O9W Na17 O75 85.2(4) . . ? O10W Na17 Mo6 133.9(3) . . ? O10W Na17 Na6 28.4(3) . . ? O10W Na17 O8W 104.4(4) . . ? O10W Na17 O9W 81.2(4) . . ? O10W Na17 O47 154.0(4) . . ? O10W Na17 O57 67.2(3) . . ? O10W Na17 O75 109.0(4) . . ? O47 Na17 Mo6 21.5(2) . . ? O47 Na17 Na6 131.0(3) . . ? O47 Na17 O8W 76.7(4) . . ? O47 Na17 O9W 124.3(4) . . ? O47 Na17 O57 95.4(3) . . ? O47 Na17 O75 80.5(3) . . ? O57 Na17 Mo6 75.2(2) . . ? O57 Na17 Na6 74.9(2) . . ? O75 Na17 Mo6 80.3(3) . . ? O75 Na17 Na6 134.6(3) . . ? O75 Na17 O57 69.7(3) . . ? Na13 Na18 Na4 107.6(2) . . ? O2W Na18 Na4 41.7(2) . . ? O2W Na18 Na13 84.6(3) . . ? O2W Na18 O84 85.0(3) . 4_445 ? O2W Na18 O88 141.6(4) . 4_445 ? O13W Na18 Na4 75.5(3) . . ? O13W Na18 Na13 47.1(3) . . ? O13W Na18 O2W 82.2(4) . . ? O13W Na18 O14W 83.1(4) . . ? O13W Na18 O52 159.1(4) . . ? O13W Na18 O84 88.6(4) . 4_445 ? O13W Na18 O88 109.6(4) . 4_445 ? O14W Na18 Na4 150.8(3) . . ? O14W Na18 Na13 43.7(3) . . ? O14W Na18 O2W 116.3(4) . . ? O14W Na18 O84 155.5(4) . 4_445 ? O14W Na18 O88 101.5(3) . 4_445 ? O52 Na18 Na4 99.9(3) . . ? O52 Na18 Na13 118.4(3) . . ? O52 Na18 O2W 81.2(3) . . ? O52 Na18 O14W 92.9(4) . . ? O52 Na18 O84 102.5(4) . 4_445 ? O52 Na18 O88 91.3(3) . 4_445 ? O84 Na18 Na4 44.6(2) 4_445 . ? O84 Na18 Na13 135.4(3) 4_445 . ? O84 Na18 O88 59.8(3) 4_445 4_445 ? O88 Na18 Na4 104.3(3) 4_445 . ? O88 Na18 Na13 130.7(3) 4_445 . ? Mo8 Na19 Mo15 62.81(12) 1_565 1_565 ? Mo8 Na19 Na10 66.49(15) 1_565 1_565 ? Mo15 Na19 Na10 129.23(19) 1_565 1_565 ? O1 Na19 Mo8 30.55(17) 1_565 1_565 ? O1 Na19 Mo15 90.7(2) 1_565 1_565 ? O1 Na19 Na10 39.6(2) 1_565 1_565 ? O1 Na19 O3 60.0(3) 1_565 1_565 ? O1 Na19 O18 117.1(3) 1_565 1_565 ? O3 Na19 Mo8 34.90(17) 1_565 1_565 ? O3 Na19 Mo15 30.96(17) 1_565 1_565 ? O3 Na19 Na10 99.3(2) 1_565 1_565 ? O3 Na19 O18 57.1(3) 1_565 1_565 ? O15W Na19 Mo8 98.9(3) 1_565 1_565 ? O15W Na19 Mo15 155.3(4) 1_565 1_565 ? O15W Na19 Na10 35.5(3) 1_565 1_565 ? O15W Na19 O1 68.7(3) 1_565 1_565 ? O15W Na19 O3 125.7(4) 1_565 1_565 ? O15W Na19 O18 161.2(4) 1_565 1_565 ? O18 Na19 Mo8 89.7(2) 1_565 1_565 ? O18 Na19 Mo15 26.93(17) 1_565 1_565 ? O18 Na19 Na10 156.2(3) 1_565 1_565 ? O23 Na19 Mo8 44.4(2) 1_565 1_565 ? O23 Na19 Mo15 69.7(3) 1_565 1_565 ? O23 Na19 Na10 76.5(3) 1_565 1_565 ? O23 Na19 O1 63.4(3) 1_565 1_565 ? O23 Na19 O3 61.9(3) 1_565 1_565 ? O23 Na19 O15W 109.9(4) 1_565 1_565 ? O23 Na19 O18 87.9(3) 1_565 1_565 ? O23 Na19 O104 153.3(5) 1_565 . ? O35W Na19 Mo8 154.4(4) . 1_565 ? O35W Na19 Mo15 110.2(4) . 1_565 ? O35W Na19 Na10 116.6(4) . 1_565 ? O35W Na19 O1 155.0(5) . 1_565 ? O35W Na19 O3 140.9(5) . 1_565 ? O35W Na19 O15W 93.4(5) . 1_565 ? O35W Na19 O18 85.6(4) . 1_565 ? O35W Na19 O23 110.2(4) . 1_565 ? O35W Na19 O104 88.6(4) . . ? O104 Na19 Mo8 114.3(3) . 1_565 ? O104 Na19 Mo15 86.3(3) . 1_565 ? O104 Na19 Na10 112.7(4) . 1_565 ? O104 Na19 O1 106.8(4) . 1_565 ? O104 Na19 O3 91.5(4) . 1_565 ? O104 Na19 O15W 86.8(4) . 1_565 ? O104 Na19 O18 74.4(3) . 1_565 ? O12W Na20 Na3 131.4(4) 4_445 . ? O12W Na20 O56 168.3(4) 4_445 . ? O12W Na20 O167 77.3(4) 4_445 . ? O33W Na20 Na3 76.8(3) . . ? O33W Na20 O12W 99.5(4) . 4_445 ? O33W Na20 O56 80.5(3) . . ? O33W Na20 O167 166.2(4) . . ? O56 Na20 Na3 37.02(19) . . ? O65 Na20 Na3 132.4(3) . . ? O65 Na20 O12W 96.1(4) . 4_445 ? O65 Na20 O33W 101.4(4) . . ? O65 Na20 O56 95.4(3) . . ? O65 Na20 O166 149.4(4) . . ? O65 Na20 O167 92.3(3) . . ? O166 Na20 Na3 37.0(2) . . ? O166 Na20 O12W 100.1(4) . 4_445 ? O166 Na20 O33W 101.2(4) . . ? O166 Na20 O56 68.5(3) . . ? O166 Na20 O167 66.6(3) . . ? O167 Na20 Na3 95.1(2) . . ? O167 Na20 O56 99.9(3) . . ? O124 Na21 O123 63.8(3) . . ? O124 Na21 O142 140.0(5) . . ? O129 Na21 O123 66.5(3) . . ? O129 Na21 O124 92.2(4) . . ? O129 Na21 O141 139.4(5) . . ? O129 Na21 O142 88.2(4) . . ? O141 Na21 O123 141.9(4) . . ? O141 Na21 O124 84.5(4) . . ? O141 Na21 O142 70.1(4) . . ? O142 Na21 O123 148.0(4) . . ? O34W Na22 O36W 87.5(6) . . ? O34W Na22 O150 89.0(5) . . ? O34W Na22 O154 125.5(6) . . ? O34W Na22 O38W 103.2(8) . . ? O36W Na22 O150 155.3(6) . . ? O36W Na22 O154 94.4(5) . . ? O36W Na22 O38W 89.9(8) . . ? O154 Na22 O150 68.1(4) . . ? O38W Na22 O150 114.7(8) . . ? O38W Na22 O154 131.2(8) . . ? O6W Na23 Na12 46.3(3) 3 3 ? O6W Na23 O11W 94.5(5) 3 3 ? O6W Na23 O96 154.9(6) 3 . ? O6W Na23 O151 130.2(6) 3 . ? O6W Na23 O152 80.3(5) 3 . ? O11W Na23 Na12 49.0(3) 3 3 ? O11W Na23 O96 96.0(5) 3 . ? O11W Na23 O151 86.7(5) 3 . ? O11W Na23 O152 142.3(6) 3 . ? O96 Na23 Na12 142.9(5) . 3 ? O151 Na23 Na12 110.4(4) . 3 ? O151 Na23 O96 73.3(4) . . ? O152 Na23 Na12 111.5(5) . 3 ? O152 Na23 O96 104.4(5) . . ? O152 Na23 O151 69.7(4) . . ? O168 Na23 Na12 120.9(5) . 3 ? O168 Na23 O6W 84.1(5) . 3 ? O168 Na23 O11W 134.8(6) . 3 ? O168 Na23 O96 72.3(5) . . ? O168 Na23 O151 127.6(5) . . ? O168 Na23 O152 82.2(5) . . ? Mo8 O1 Na10 143.3(4) . . ? Mo8 O1 Na19 94.4(3) . 1_545 ? Na10 O1 Na19 96.6(3) . 1_545 ? Mo8 O2 Na16 137.1(4) . 4_444 ? Na4 O2W Na18 95.6(4) . . ? Mo8 O3 Mo15 146.4(4) . . ? Mo8 O3 Na19 86.8(3) . 1_545 ? Mo15 O3 Na19 100.0(3) . 1_545 ? Na4 O3W Na3 97.6(3) . . ? Mo9 O4 Mo8 94.3(3) . . ? P3 O4 Mo8 135.8(4) . . ? P3 O4 Mo9 128.1(4) . . ? Na4 O4W Na3 89.2(3) . . ? Mo8 O5 Mo9 122.2(4) . . ? Na1 O5W Na14 111.2(4) . . ? Mo9 O6 Na5 135.4(4) . . ? Na23 O6W Na12 87.7(4) 3_445 . ? Mo9 O7 Na1 141.1(4) . . ? Mo9 O7 Na15 128.7(4) . . ? Na1 O7 Na15 90.1(3) . . ? Mo3 O8 Mo9 123.8(4) . . ? Mo3 O9 Mo9 91.4(2) . . ? P4 O9 Mo3 124.3(4) . . ? P4 O9 Mo9 131.7(4) . . ? Mo3 O10 Na15 133.9(4) . . ? Na6 O10W Na17 123.2(5) . . ? Mo3 O11 Na2 139.0(4) . . ? Mo3 O11 Na8 124.6(4) . 3_445 ? Na2 O11 Na8 96.1(3) . 3_445 ? Na23 O11W Na12 85.1(4) 3_445 . ? Mo3 O12 Mo14 122.4(4) . . ? Mo3 O12 Na9 122.3(4) . 3_445 ? Mo14 O12 Na9 112.6(4) . 3_445 ? Na13 O12W Na20 118.1(5) . 4_455 ? Mo14 O13 Na8 128.7(4) . 3_445 ? Na18 O13W Na13 90.9(4) . . ? Mo14 O14 Na9 95.7(3) . 3_445 ? Na13 O14W Na18 91.1(4) . . ? Mo14 O15 Mo15 120.1(4) . . ? Na10 O15W Na19 107.8(4) . 1_545 ? Mo14 O16 Mo15 96.2(3) . . ? P4 O16 Mo14 127.3(4) . . ? P4 O16 Mo15 136.3(4) . . ? P4 O17 Na9 121.5(5) . 3_445 ? Mo15 O18 Na19 104.0(4) . 1_545 ? Mo15 O19 Na11 122.2(4) . 1_545 ? P3 O20 Mo15 123.6(4) . . ? Mo3 O22 Mo14 94.3(3) . . ? P3 O22 Mo3 125.9(4) . . ? P3 O22 Mo14 127.5(4) . . ? Na7 O22W Na16 117.9(5) . 4_444 ? Mo8 O23 Na19 89.9(3) . 1_545 ? P4 O23 Mo8 119.2(4) . . ? P4 O23 Na19 125.9(5) . 1_545 ? Mo5 O24 Na2 150.3(5) . . ? Mo5 O25 Mo11 149.6(4) . . ? Mo11 O26 Na12 104.0(4) . . ? Na11 O26W Na5 96.7(3) 4_444 . ? Na11 O27W Na2 110.5(4) 4_444 . ? Mo7 O28 Mo11 121.8(4) . . ? Na6 O28W Na1 95.6(3) . . ? Mo11 O29 Na12 103.1(3) . . ? P2 O29 Mo11 121.2(4) . . ? P2 O29 Na12 131.3(5) . . ? Na15 O29W Na1 102.4(4) . . ? Mo2 O30 Mo1 91.8(3) . . ? P1 O30 Mo1 127.4(4) . . ? P1 O30 Mo2 126.1(4) . . ? Na15 O30W Na14 113.2(4) . . ? Mo1 O31 Mo5 95.7(3) . . ? P2 O31 Mo1 129.1(4) . . ? P2 O31 Mo5 134.9(4) . . ? Na5 O31W Na11 97.0(3) . 4_444 ? Mo2 O33 Mo7 121.5(4) . . ? Mo7 O34 Mo2 93.3(3) . . ? P2 O34 Mo2 126.4(4) . . ? P2 O34 Mo7 128.6(4) . . ? Mo2 O35 Na11 151.3(5) . . ? Mo1 O36 Mo2 124.7(4) . . ? Mo1 O36 Na6 107.9(3) . . ? Mo2 O36 Na6 120.4(4) . . ? Mo1 O37 Na1 160.2(4) . . ? Mo1 O37 Na6 95.3(3) . . ? Na1 O37 Na6 82.6(3) . . ? Mo1 O38 Na5 98.0(3) . . ? Mo1 O39 Mo5 120.5(4) . . ? Mo1 O39 Na5 101.5(3) . . ? Mo5 O39 Na5 136.5(4) . . ? P2 O40 Na6 117.5(4) . . ? P1 O41 Mo5 121.6(4) . . ? Mo7 O42 Mo11 96.5(3) . . ? P1 O42 Mo7 127.5(4) . . ? P1 O42 Mo11 134.6(4) . . ? P1 O43 Na16 136.0(5) . . ? Mo6 O46 Na13 167.1(5) . . ? Mo6 O47 Na17 128.2(4) . . ? Mo16 O48 Mo6 122.5(4) . . ? Mo6 O49 Mo16 93.5(3) . . ? P5 O49 Mo6 126.5(4) . . ? P5 O49 Mo16 127.8(4) . . ? Mo10 O50 Mo6 92.2(3) . . ? P6 O50 Mo6 125.2(4) . . ? P6 O50 Mo10 127.5(4) . . ? Mo10 O51 Mo6 123.8(4) . . ? P5 O52 Na18 133.5(5) . . ? P5 O53 Mo13 125.7(4) . . ? Mo10 O54 Mo17 94.9(3) . . ? P5 O54 Mo10 129.3(4) . . ? P5 O54 Mo17 134.5(4) . . ? Mo17 O55 Mo10 122.1(4) . . ? Mo10 O56 Na3 146.4(5) . . ? Mo10 O56 Na20 115.5(4) . . ? Na3 O56 Na20 97.8(3) . . ? Mo10 O57 Na17 121.9(4) . . ? Mo17 O58 Mo13 149.1(4) . . ? Mo17 O59 Na14 144.0(5) . . ? Mo13 O61 Mo16 122.2(4) . . ? Mo16 O62 Mo13 95.7(3) . . ? P6 O62 Mo13 132.7(5) . . ? P6 O62 Mo16 130.7(5) . . ? P6 O64 Na12 142.6(5) . . ? Mo17 O65 Na20 129.5(4) . . ? Mo13 O66 Na4 141.1(5) . 4_445 ? P6 O68 Mo17 121.3(4) . . ? Mo18 O70 Na13 140.7(5) . . ? Mo4 O71 Mo18 148.5(6) . . ? Mo19 O72 Mo18 95.5(3) . . ? P8 O72 Mo18 133.3(5) . . ? P8 O72 Mo19 130.4(5) . . ? P7 O73 Mo18 121.5(5) . . ? Mo18 O74 Mo19 119.3(5) . . ? Mo19 O75 Na17 165.9(5) . . ? Mo19 O76 Na3 171.8(5) . . ? Mo20 O77 Mo19 125.3(4) . . ? Mo20 O78 Mo19 91.6(3) . . ? P7 O78 Mo19 123.5(5) . . ? P7 O78 Mo20 127.2(5) . . ? Mo20 O80 Mo12 122.2(5) . . ? Mo4 O83 Mo12 126.3(5) . . ? Mo4 O83 Na14 102.7(4) . 1_565 ? Mo12 O83 Na14 114.3(5) . 1_565 ? Mo4 O84 Na4 147.3(5) . 4_455 ? Mo4 O84 Na18 122.8(5) . 4_455 ? Na4 O84 Na18 88.9(3) 4_455 4_455 ? Mo4 O85 Na14 86.8(4) . 1_565 ? Mo20 O86 Mo12 94.6(3) . . ? P8 O86 Mo12 129.3(5) . . ? P8 O86 Mo20 126.6(5) . . ? Mo4 O88 Na18 89.3(3) . 4_455 ? Mo12 O88 Mo4 95.3(3) . . ? Mo12 O88 Na18 98.2(3) . 4_455 ? P7 O88 Mo4 132.8(5) . . ? P7 O88 Mo12 129.5(5) . . ? P7 O88 Na18 96.7(4) . 4_455 ? Mo4 O89 Na14 88.4(3) . 1_565 ? P8 O89 Mo4 118.6(5) . . ? P8 O89 Na14 119.3(5) . 1_565 ? Mo5 O91 Na15 171.9(5) . . ? C10 O93 Na2 117.9(7) . 3 ? C10 O93 C11 114.2(9) . . ? C11 O93 Na2 114.9(8) . 3 ? C12 O94 Na2 112.5(7) . 3 ? C63 O96 Na23 126.6(9) . . ? C10 O97 C3 114.5(9) . . ? C14 O98 C13 119.3(10) . . ? C14 O99 C57 112.2(10) . . ? C47 O100 C59 118.2(10) . . ? C47 O102 C48 113.6(11) . . ? C17 O104 Na19 134.2(8) . . ? C15 O105 C16 118.0(9) . . ? C15 O106 C30 114.7(9) . . ? C29 O109 Na6 131.8(7) . . ? C25 O110 C28 115.5(9) . . ? C25 O112 C24 115.0(9) . . ? C26 O113 Na1 107.5(6) . . ? C27 O114 Na10 141.5(7) . . ? C21 O115 C23 115.8(9) . . ? C52 O116 Na7 128.1(8) . . ? C21 O117 C20 115.3(9) . . ? C22 O118 Na10 128.1(7) . . ? C19 O120 C56 117.3(9) . . ? C54 O121 Na7 112.6(7) . 2_554 ? C55 O122 Na7 116.4(6) . 2_554 ? C56 O122 Na7 125.1(7) . 2_554 ? C56 O122 C55 114.2(9) . . ? C5 O123 Na21 100.9(6) . . ? C5 O123 C6 117.7(9) . . ? C6 O123 Na21 105.6(6) . . ? C7 O124 Na21 106.8(7) . . ? Na8 O126 Na2 95.7(3) . 3 ? C9 O126 Na2 124.9(7) . 3 ? C9 O126 Na8 122.9(7) . . ? C4 O127 Na8 104.5(6) . . ? C5 O127 Na8 120.4(6) . . ? C5 O127 C4 113.6(9) . . ? C2 O128 Na9 127.8(7) . . ? C1 O129 Na21 114.1(8) . . ? C86 O130 Na10 124.1(7) . . ? C45 O132 C96 118.7(10) . . ? C40 O133 C39 117.1(9) . . ? C94 O134 C45 113.4(9) . . ? C71 O136 C37 115.2(10) . . ? C37 O139 C36 118.2(10) . . ? C38 O141 Na21 106.9(7) . . ? C64 O142 Na21 111.5(7) . . ? C34 O143 Na13 115.4(7) . 3_545 ? C34 O143 C35 113.9(9) . . ? C35 O143 Na13 130.5(7) . 3_545 ? C34 O144 C33 118.5(9) . . ? C67 O148 C32 115.5(10) . . ? C67 O149 C74 116.7(10) . . ? C79 O150 Na22 110.3(9) . . ? C73 O151 Na23 110.4(8) . . ? C77 O152 Na23 113.2(8) . . ? C76 O153 C78 117.4(11) . . ? C75 O154 Na22 115.4(9) . . ? C76 O154 Na22 126.0(9) . . ? C76 O154 C75 113.3(11) . . ? C93 O157 C88 113.7(12) . . ? C93 O158 C83 117.8(11) . . ? C80 O161 C43 117.3(9) . . ? C80 O162 Na3 124.1(7) . . ? C80 O162 C84 112.2(10) . . ? C84 O162 Na3 117.3(8) . . ? C85 O163 Na3 101.7(8) . . ? Na20 O166 Na3 108.3(4) . . ? C42 O166 Na3 123.5(7) . . ? C42 O166 Na20 118.9(7) . . ? C40 O167 Na20 126.9(7) . . ? C40 O167 C41 115.0(9) . . ? C41 O167 Na20 106.2(6) . . ? C61 O168 Na23 147.6(9) . . ? O129 C1 C2 110.0(10) . . ? O129 C1 C5 113.5(10) . . ? C5 C1 C2 112.4(10) . . ? O128 C2 C1 106.9(10) . . ? O128 C2 C3 113.4(10) . . ? C3 C2 C1 108.1(10) . . ? O97 C3 C2 111.2(10) . . ? O97 C3 C4 107.8(10) . . ? C2 C3 C4 112.0(10) . . ? O127 C4 C3 106.4(10) . . ? O127 C4 C9 107.0(10) . . ? C9 C4 C3 114.7(10) . . ? O123 C5 O127 111.6(9) . . ? O123 C5 C1 112.5(10) . . ? O127 C5 C1 106.9(10) . . ? O123 C6 C7 108.0(9) . . ? O123 C6 C55 110.7(9) . . ? C7 C6 C55 111.4(9) . . ? O124 C7 C6 113.6(9) . . ? O124 C7 C8 111.3(9) . . ? C8 C7 C6 110.7(10) . . ? O125 C8 C7 111.8(9) . . ? O125 C8 C56 109.1(9) . . ? C7 C8 C56 113.0(9) . . ? O126 C9 C4 112.8(10) . . ? O93 C10 C62 110.8(10) . . ? O97 C10 O93 110.9(10) . . ? O97 C10 C62 108.5(10) . . ? O93 C11 C12 104.0(10) . . ? O93 C11 C13 108.4(11) . . ? C12 C11 C13 113.0(10) . . ? O94 C12 C11 110.5(10) . . ? O98 C13 C11 108.6(11) . . ? O98 C13 C63 106.5(10) . . ? C63 C13 C11 110.3(11) . . ? O98 C14 C61 108.6(12) . . ? O99 C14 O98 111.4(11) . . ? O99 C14 C61 110.9(11) . . ? O105 C15 O106 110.4(10) . . ? O105 C15 C50 111.9(10) . . ? O106 C15 C50 109.4(10) . . ? O105 C16 C17 110.2(11) . . ? O105 C16 C48 108.4(10) . . ? C17 C16 C48 113.3(11) . . ? O104 C17 C16 110.7(10) . . ? O104 C17 C18 109.1(11) . . ? C16 C17 C18 109.4(11) . . ? O103 C18 C17 109.9(12) . . ? O103 C18 C47 112.0(11) . . ? C47 C18 C17 109.5(11) . . ? O120 C19 C20 113.1(9) . . ? O120 C19 C53 106.8(9) . . ? C53 C19 C20 110.2(9) . . ? O117 C20 C19 111.2(10) . . ? O117 C20 C52 106.2(10) . . ? C52 C20 C19 112.7(9) . . ? O115 C21 C22 109.0(10) . . ? O117 C21 O115 111.7(9) . . ? O117 C21 C22 109.1(9) . . ? O118 C22 C21 110.9(9) . . ? O118 C22 C53 112.0(10) . . ? C21 C22 C53 112.0(10) . . ? O115 C23 C24 110.9(9) . . ? O115 C23 C27 108.6(10) . . ? C27 C23 C24 107.3(9) . . ? O112 C24 C23 108.9(9) . . ? O112 C24 C51 106.0(9) . . ? C51 C24 C23 114.2(10) . . ? O110 C25 C26 108.8(9) . . ? O112 C25 O110 111.3(9) . . ? O112 C25 C26 108.9(9) . . ? O113 C26 C25 108.1(9) . . ? O113 C26 C27 111.3(10) . . ? C27 C26 C25 111.1(9) . . ? O114 C27 C23 112.3(10) . . ? O114 C27 C26 111.4(10) . . ? C26 C27 C23 108.9(10) . . ? O110 C28 C29 107.6(9) . . ? O110 C28 C30 111.3(9) . . ? C30 C28 C29 110.7(10) . . ? O109 C29 C28 111.5(10) . . ? O109 C29 C50 109.4(9) . . ? C50 C29 C28 109.6(10) . . ? O106 C30 C28 108.4(9) . . ? O106 C30 C31 106.0(9) . . ? C31 C30 C28 112.8(10) . . ? O107 C31 C30 111.3(11) . . ? O148 C32 C33 107.9(10) . . ? O148 C32 C68 108.5(10) . . ? C68 C32 C33 113.0(11) . . ? O144 C33 C32 112.1(10) . . ? O144 C33 C65 107.2(10) . . ? C65 C33 C32 109.5(10) . . ? O143 C34 C64 110.2(10) . . ? O144 C34 O143 111.3(10) . . ? O144 C34 C64 110.8(10) . . ? O143 C35 C36 110.7(10) . . ? O143 C35 C69 108.5(10) . . ? C69 C35 C36 113.6(11) . . ? O139 C36 C35 113.5(10) . . ? O139 C36 C38 106.9(10) . . ? C38 C36 C35 109.2(10) . . ? O136 C37 C70 108.6(10) . . ? O139 C37 O136 110.6(10) . . ? O139 C37 C70 111.8(11) . . ? O141 C38 C36 112.1(10) . . ? O141 C38 C64 107.4(10) . . ? C36 C38 C64 109.9(10) . . ? O133 C39 C86 106.7(10) . . ? O133 C39 C94 110.4(10) . . ? C86 C39 C94 109.9(10) . . ? O133 C40 C87 107.8(9) . . ? O167 C40 O133 111.6(10) . . ? O167 C40 C87 110.1(10) . . ? O167 C41 C42 109.3(10) . . ? O167 C41 C43 107.8(10) . . ? C43 C41 C42 119.6(11) . . ? O166 C42 C41 110.2(10) . . ? O161 C43 C41 113.6(10) . . ? O161 C43 C44 106.9(10) . . ? C41 C43 C44 110.1(10) . . ? O164 C44 C43 113.1(10) . . ? O164 C44 C87 108.5(10) . . ? C87 C44 C43 110.1(10) . . ? O132 C45 O134 110.2(10) . . ? O132 C45 C46 110.4(10) . . ? O134 C45 C46 107.6(10) . . ? O131 C46 C45 110.2(10) . . ? O131 C46 C86 109.9(10) . . ? C86 C46 C45 109.8(10) . . ? O100 C47 O102 109.0(11) . . ? O100 C47 C18 111.8(12) . . ? O102 C47 C18 112.0(11) . . ? O102 C48 C16 108.0(11) . . ? O102 C48 C49 104.5(11) . . ? C49 C48 C16 113.7(11) . . ? O101 C49 C48 112.7(11) . . ? O108 C50 C15 110.9(10) . . ? O108 C50 C29 108.3(10) . . ? C29 C50 C15 112.7(10) . . ? O111 C51 C24 111.4(10) . . ? O116 C52 C20 114.8(10) . . ? O119 C53 C19 106.8(9) . . ? O119 C53 C22 108.1(10) . . ? C19 C53 C22 112.7(10) . . ? O121 C54 C55 108.3(9) . . ? O122 C55 C6 108.8(9) . . ? O122 C55 C54 105.3(9) . . ? C54 C55 C6 115.3(10) . . ? O120 C56 C8 108.1(9) . . ? O122 C56 O120 109.3(9) . . ? O122 C56 C8 110.8(9) . . ? O99 C57 C58 103.5(11) . . ? O99 C57 C59 110.2(11) . . ? C58 C57 C59 114.4(12) . . ? O172 C58 C57 114.9(13) . . ? O100 C59 C57 110.0(11) . . ? O100 C59 C60 109.4(11) . . ? C60 C59 C57 109.7(11) . . ? O169 C60 C59 109.7(11) . . ? O169 C60 C61 110.4(12) . . ? C61 C60 C59 112.5(12) . . ? O168 C61 C14 109.5(11) . . ? O168 C61 C60 114.2(13) . . ? C60 C61 C14 112.0(12) . . ? O95 C62 C10 108.5(10) . . ? O95 C62 C63 109.1(11) . . ? C10 C62 C63 111.2(11) . . ? O96 C63 C13 111.3(11) . . ? O96 C63 C62 110.6(11) . . ? C13 C63 C62 108.4(11) . . ? O142 C64 C34 110.5(10) . . ? O142 C64 C38 107.6(10) . . ? C38 C64 C34 109.9(10) . . ? O145 C65 C33 111.2(10) . . ? O145 C65 C66 108.4(10) . . ? C66 C65 C33 108.7(10) . . ? O146 C66 C65 109.6(10) . . ? O146 C66 C67 113.6(11) . . ? C65 C66 C67 110.9(10) . . ? O148 C67 O149 113.6(11) . . ? O148 C67 C66 111.9(11) . . ? O149 C67 C66 107.2(11) . . ? O147 C68 C32 109.6(11) . . ? O140 C69 C35 110.7(11) . . ? O138 C70 C37 108.6(11) . . ? O138 C70 C92 111.1(12) . . ? C92 C70 C37 109.1(11) . . ? O136 C71 C72 105.8(11) . . ? O136 C71 C96 110.2(11) . . ? C96 C71 C72 112.2(11) . . ? O135 C72 C71 108.9(12) . . ? O151 C73 C74 109.7(11) . . ? O151 C73 C77 108.5(11) . . ? C77 C73 C74 109.3(12) . . ? O149 C74 C73 108.6(11) . . ? O149 C74 C75 108.5(11) . . ? C73 C74 C75 109.1(11) . . ? O154 C75 C74 108.7(11) . . ? O154 C75 C79 105.7(12) . . ? C79 C75 C74 119.8(13) . . ? O153 C76 O154 112.0(12) . . ? O153 C76 C77 109.1(13) . . ? O154 C76 C77 109.2(12) . . ? O152 C77 C73 110.3(12) . . ? O152 C77 C76 111.1(12) . . ? C76 C77 C73 110.2(12) . . ? O153 C78 C88 110.7(12) . . ? O153 C78 C90 109.1(12) . . ? C90 C78 C88 110.2(13) . . ? O150 C79 C75 108.4(13) . . ? O161 C80 O162 110.9(11) . . ? O161 C80 C81 111.0(11) . . ? O162 C80 C81 112.0(11) . . ? O160 C81 C80 109.0(12) . . ? O160 C81 C82 110.4(12) . . ? C80 C81 C82 110.7(12) . . ? O159 C82 C81 109.2(12) . . ? O159 C82 C83 109.2(12) . . ? C83 C82 C81 108.1(12) . . ? O158 C83 C82 103.8(11) . . ? O158 C83 C84 110.1(12) . . ? C82 C83 C84 110.7(12) . . ? O162 C84 C83 107.3(11) . . ? O162 C84 C85 106.0(11) . . ? C85 C84 C83 114.4(12) . . ? O163 C85 C84 110.5(11) . . ? O130 C86 C39 111.0(10) . . ? O130 C86 C46 109.7(10) . . ? C39 C86 C46 110.0(10) . . ? O165 C87 C40 110.7(10) . . ? O165 C87 C44 111.6(9) . . ? C44 C87 C40 112.8(10) . . ? C78 C88 O157 107.8(12) . . ? C89 C88 O157 106.5(13) . . ? C89 C88 C78 114.3(13) . . ? O156 C89 C88 108.5(15) . . ? O155 C90 C78 106.9(12) . . ? O155 C90 C91 110.6(12) . . ? C91 C90 C78 111.0(14) . . ? O171 C91 C90 112.8(14) . . ? O171 C91 C93 108.2(13) . . ? C90 C91 C93 112.0(13) . . ? C70 C92 O137 104.7(11) . . ? C96 C92 O137 103.7(11) . . ? C96 C92 C70 115.1(12) . . ? O157 C93 O158 112.1(13) . . ? O157 C93 C91 108.4(13) . . ? O158 C93 C91 109.2(13) . . ? O134 C94 C39 108.4(10) . . ? O134 C94 C95 106.6(10) . . ? C95 C94 C39 114.6(11) . . ? O170 C95 C94 109.9(12) . . ? O132 C96 C71 111.2(10) . . ? O132 C96 C92 110.4(11) . . ? C92 C96 C71 110.4(10) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 Na5 3.378(4) . ? Mo1 Na6 3.492(5) . ? Mo1 O30 2.378(8) . ? Mo1 O31 2.183(7) . ? Mo1 O36 1.925(7) . ? Mo1 O37 1.712(8) . ? Mo1 O38 1.723(7) . ? Mo1 O39 1.927(8) . ? Mo2 O30 2.371(7) . ? Mo2 O33 1.912(7) . ? Mo2 O34 2.326(7) . ? Mo2 O35 1.693(8) . ? Mo2 O36 1.926(7) . ? Mo2 O45 1.692(8) . ? Mo3 Na9 3.704(5) 3_445 ? Mo3 O8 1.901(7) . ? Mo3 O9 2.322(7) . ? Mo3 O10 1.719(7) . ? Mo3 O11 1.730(8) . ? Mo3 O12 1.895(8) . ? Mo3 O22 2.291(7) . ? Mo4 Na14 3.370(6) 1_565 ? Mo4 O71 1.871(9) . ? Mo4 O83 1.903(9) . ? Mo4 O84 1.707(9) . ? Mo4 O85 1.696(9) . ? Mo4 O88 2.374(9) . ? Mo4 O89 2.366(9) . ? Mo5 O24 1.716(8) . ? Mo5 O25 1.897(8) . ? Mo5 O31 2.340(7) . ? Mo5 O39 1.939(8) . ? Mo5 O41 2.286(8) . ? Mo5 O91 1.694(8) . ? Mo6 Na17 3.652(7) . ? Mo6 O46 1.718(8) . ? Mo6 O47 1.702(8) . ? Mo6 O48 1.932(8) . ? Mo6 O49 2.276(8) . ? Mo6 O50 2.349(8) . ? Mo6 O51 1.920(8) . ? Mo7 O28 1.943(8) . ? Mo7 O32 1.717(8) . ? Mo7 O33 1.940(7) . ? Mo7 O34 2.296(8) . ? Mo7 O42 2.184(8) . ? Mo7 O44 1.710(8) . ? Mo8 Na19 3.341(6) 1_545 ? Mo8 O1 1.703(8) . ? Mo8 O2 1.708(8) . ? Mo8 O3 1.914(8) . ? Mo8 O4 2.347(7) . ? Mo8 O5 1.910(8) . ? Mo8 O23 2.339(8) . ? Mo9 O4 2.224(7) . ? Mo9 O5 1.919(8) . ? Mo9 O6 1.718(7) . ? Mo9 O7 1.723(8) . ? Mo9 O8 1.911(7) . ? Mo9 O9 2.375(7) . ? Mo10 O50 2.344(8) . ? Mo10 O51 1.913(8) . ? Mo10 O54 2.199(8) . ? Mo10 O55 1.934(8) . ? Mo10 O56 1.726(8) . ? Mo10 O57 1.706(8) . ? Mo11 Na12 3.598(6) . ? Mo11 O25 1.901(8) . ? Mo11 O26 1.686(8) . ? Mo11 O27 1.735(9) . ? Mo11 O28 1.944(8) . ? Mo11 O29 2.235(8) . ? Mo11 O42 2.364(7) . ? Mo12 Na14 3.650(6) 1_565 ? Mo12 O80 1.928(9) . ? Mo12 O81 1.722(8) . ? Mo12 O82 1.715(9) . ? Mo12 O83 1.942(9) . ? Mo12 O86 2.313(9) . ? Mo12 O88 2.266(9) . ? Mo13 O53 2.189(8) . ? Mo13 O58 1.917(8) . ? Mo13 O60 1.728(8) . ? Mo13 O61 1.929(8) . ? Mo13 O62 2.379(8) . ? Mo13 O66 1.698(8) . ? Mo14 Na8 3.709(6) 3_445 ? Mo14 Na9 3.577(5) 3_445 ? Mo14 O12 1.964(7) . ? Mo14 O13 1.735(8) . ? Mo14 O14 1.711(8) . ? Mo14 O15 1.911(7) . ? Mo14 O16 2.188(7) . ? Mo14 O22 2.325(7) . ? Mo15 Na11 3.661(5) 1_545 ? Mo15 Na19 3.710(8) 1_545 ? Mo15 O3 1.938(7) . ? Mo15 O15 1.927(7) . ? Mo15 O16 2.278(7) . ? Mo15 O18 1.732(8) . ? Mo15 O19 1.711(8) . ? Mo15 O20 2.218(7) . ? Mo16 O48 1.925(8) . ? Mo16 O49 2.366(8) . ? Mo16 O61 1.944(8) . ? Mo16 O62 2.191(8) . ? Mo16 O63 1.707(9) . ? Mo16 O67 1.694(8) . ? Mo17 O54 2.370(7) . ? Mo17 O55 1.913(8) . ? Mo17 O58 1.876(8) . ? Mo17 O59 1.706(8) . ? Mo17 O65 1.713(8) . ? Mo17 O68 2.281(8) . ? Mo18 O69 1.706(8) . ? Mo18 O70 1.711(9) . ? Mo18 O71 1.893(9) . ? Mo18 O72 2.333(9) . ? Mo18 O73 2.241(9) . ? Mo18 O74 1.937(9) . ? Mo19 O72 2.196(9) . ? Mo19 O74 1.950(9) . ? Mo19 O75 1.689(9) . ? Mo19 O76 1.702(8) . ? Mo19 O77 1.956(9) . ? Mo19 O78 2.470(9) . ? Mo20 O77 1.908(9) . ? Mo20 O78 2.316(9) . ? Mo20 O79 1.696(9) . ? Mo20 O80 1.925(9) . ? Mo20 O86 2.277(9) . ? Mo20 O92 1.705(9) . ? P1 O30 1.516(8) . ? P1 O41 1.521(8) . ? P1 O42 1.551(8) . ? P1 O43 1.544(8) . ? P2 Na6 3.323(5) . ? P2 O29 1.525(8) . ? P2 O31 1.547(8) . ? P2 O34 1.534(8) . ? P2 O40 1.542(8) . ? P3 O4 1.556(7) . ? P3 O20 1.517(7) . ? P3 O21 1.535(8) . ? P3 O22 1.544(8) . ? P4 O9 1.536(7) . ? P4 O16 1.560(8) . ? P4 O17 1.522(8) . ? P4 O23 1.513(8) . ? P5 O49 1.549(8) . ? P5 O52 1.530(8) . ? P5 O53 1.520(8) . ? P5 O54 1.544(8) . ? P6 O50 1.535(8) . ? P6 O62 1.529(8) . ? P6 O64 1.555(8) . ? P6 O68 1.508(8) . ? P7 O73 1.549(10) . ? P7 O78 1.533(9) . ? P7 O87 1.547(10) . ? P7 O88 1.514(9) . ? P8 O72 1.527(9) . ? P8 O86 1.537(9) . ? P8 O89 1.513(9) . ? P8 O90 1.533(10) . ? Na1 Na6 3.520(6) . ? Na1 Na14 3.851(7) . ? Na1 Na15 3.636(8) . ? Na1 O5W 2.328(9) . ? Na1 O7 2.378(9) . ? Na1 O28W 2.406(9) . ? Na1 O29W 2.358(9) . ? Na1 O37 2.415(9) . ? Na1 O113 2.505(9) . ? Na2 Na8 3.670(7) 3_445 ? Na2 Na11 3.985(7) 4_444 ? Na2 O11 2.411(9) . ? Na2 O24 2.370(9) . ? Na2 O27W 2.434(9) . ? Na2 O93 2.510(10) 3_445 ? Na2 O94 2.356(10) 3_445 ? Na2 O126 2.486(9) 3_445 ? Na3 Na4 3.608(7) . ? Na3 Na20 4.019(8) . ? Na3 O3W 2.432(10) . ? Na3 O4W 2.683(11) . ? Na3 O56 2.442(9) . ? Na3 O76 2.490(9) . ? Na3 O162 2.487(10) . ? Na3 O163 2.521(11) . ? Na3 O166 2.549(10) . ? Na4 Na18 3.591(8) . ? Na4 O1W 2.347(10) . ? Na4 O2W 2.402(10) . ? Na4 O3W 2.364(9) . ? Na4 O4W 2.452(11) . ? Na4 O66 2.430(9) 4_455 ? Na4 O84 2.520(10) 4_445 ? Na5 Na11 3.496(7) 4_444 ? Na5 O6 2.493(9) . ? Na5 O26W 2.358(9) . ? Na5 O31W 2.322(9) . ? Na5 O32W 2.354(10) . ? Na5 O38 2.676(9) . ? Na5 O39 2.416(9) . ? Na6 Na17 4.104(8) . ? Na6 O10W 2.332(10) . ? Na6 O28W 2.347(9) . ? Na6 O36 2.383(9) . ? Na6 O37 2.889(9) . ? Na6 O40 2.316(9) . ? Na6 O109 2.375(9) . ? Na7 Na16 3.982(8) 4_444 ? Na7 O21W 2.451(16) . ? Na7 O22W 2.321(10) . ? Na7 O23W 2.569(12) . ? Na7 O116 2.311(10) . ? Na7 O121 2.420(11) 2_554 ? Na7 O122 2.600(10) 2_554 ? Na8 O11 2.523(9) 3 ? Na8 O13 2.368(9) 3 ? Na8 O19W 2.318(13) . ? Na8 O20W 2.385(11) . ? Na8 O126 2.463(10) . ? Na8 O127 2.895(10) . ? Na9 O12 2.327(9) 3 ? Na9 O14 2.976(10) 3 ? Na9 O17 2.492(9) 3 ? Na9 O17W 2.365(11) . ? Na9 O18W 2.359(10) . ? Na9 O128 2.432(10) . ? Na10 Na19 3.939(9) 1_545 ? Na10 O1 2.525(9) . ? Na10 O15W 2.403(11) . ? Na10 O16W 2.369(11) . ? Na10 O114 2.585(10) . ? Na10 O118 2.439(10) . ? Na10 O130 2.481(10) . ? Na11 O19 2.452(9) 1_565 ? Na11 O26W 2.321(9) 4_454 ? Na11 O27W 2.414(10) 4_454 ? Na11 O31W 2.344(9) 4_454 ? Na11 O35 2.449(10) . ? Na12 Na23 3.273(11) 3_445 ? Na12 O6W 2.368(11) . ? Na12 O7W 2.351(12) . ? Na12 O11W 2.480(12) . ? Na12 O26 2.796(10) . ? Na12 O29 2.358(9) . ? Na12 O64 2.368(10) . ? Na13 Na18 3.432(9) . ? Na13 O12W 2.404(13) . ? Na13 O13W 2.514(12) . ? Na13 O14W 2.371(11) . ? Na13 O46 2.395(10) . ? Na13 O70 2.410(11) . ? Na13 O143 2.761(11) 3_455 ? Na14 Na15 3.837(9) . ? Na14 O5W 2.340(11) . ? Na14 O30W 2.314(11) . ? Na14 O59 2.359(10) . ? Na14 O83 2.394(11) 1_545 ? Na14 O85 3.009(11) 1_545 ? Na14 O89 2.468(10) 1_545 ? Na15 O7 2.748(11) . ? Na15 O10 2.437(9) . ? Na15 O29W 2.308(10) . ? Na15 O30W 2.282(11) . ? Na15 O40W 2.279(14) . ? Na15 O91 2.234(10) . ? Na16 O2 2.371(9) 4_454 ? Na16 O22W 2.328(11) 4_454 ? Na16 O24W 2.328(12) . ? Na16 O25W 2.292(16) . ? Na16 O43 2.374(10) . ? Na16 O39W 2.62(2) . ? Na17 O8W 2.396(14) . ? Na17 O9W 2.401(13) . ? Na17 O10W 2.333(11) . ? Na17 O47 2.344(11) . ? Na17 O57 2.669(11) . ? Na17 O75 2.452(11) . ? Na18 O2W 2.445(11) . ? Na18 O13W 2.298(12) . ? Na18 O14W 2.434(11) . ? Na18 O52 2.355(10) . ? Na18 O84 2.608(11) 4_445 ? Na18 O88 3.013(11) 4_445 ? Na19 O1 2.746(10) 1_565 ? Na19 O3 2.846(10) 1_565 ? Na19 O15W 2.473(13) 1_565 ? Na19 O18 2.887(11) 1_565 ? Na19 O23 2.389(10) 1_565 ? Na19 O35W 2.305(13) . ? Na19 O104 2.402(11) . ? Na20 O12W 2.564(15) 4_445 ? Na20 O33W 2.415(12) . ? Na20 O56 2.878(11) . ? Na20 O65 2.404(10) . ? Na20 O166 2.409(10) . ? Na20 O167 2.711(10) . ? Na21 O123 2.940(11) . ? Na21 O124 2.393(11) . ? Na21 O129 2.225(12) . ? Na21 O141 2.364(12) . ? Na21 O142 2.495(11) . ? Na22 O34W 2.234(17) . ? Na22 O36W 2.315(15) . ? Na22 O150 2.411(14) . ? Na22 O154 2.365(13) . ? Na22 O38W 2.35(3) . ? Na23 O6W 2.358(13) 3 ? Na23 O11W 2.360(14) 3 ? Na23 O96 2.605(14) . ? Na23 O151 2.491(14) . ? Na23 O152 2.429(15) . ? Na23 O168 2.280(14) . ? O93 C10 1.423(16) . ? O93 C11 1.438(15) . ? O94 C12 1.450(15) . ? O95 C62 1.425(17) . ? O96 C63 1.392(17) . ? O97 C3 1.447(14) . ? O97 C10 1.394(15) . ? O98 C13 1.438(15) . ? O98 C14 1.419(16) . ? O99 C14 1.405(17) . ? O99 C57 1.465(16) . ? O100 C47 1.402(16) . ? O100 C59 1.404(15) . ? O101 C49 1.365(18) . ? O102 C47 1.431(17) . ? O102 C48 1.449(16) . ? O103 C18 1.393(18) . ? O104 C17 1.400(16) . ? O105 C15 1.400(15) . ? O105 C16 1.453(15) . ? O106 C15 1.435(16) . ? O106 C30 1.441(14) . ? O107 C31 1.408(15) . ? O108 C50 1.443(15) . ? O109 C29 1.375(14) . ? O110 C25 1.420(14) . ? O110 C28 1.440(14) . ? O111 C51 1.423(15) . ? O112 C24 1.455(13) . ? O112 C25 1.383(14) . ? O113 C26 1.440(13) . ? O114 C27 1.424(14) . ? O115 C21 1.417(15) . ? O115 C23 1.444(14) . ? O116 C52 1.413(14) . ? O117 C20 1.420(14) . ? O117 C21 1.416(14) . ? O118 C22 1.441(14) . ? O119 C53 1.460(15) . ? O120 C19 1.396(14) . ? O120 C56 1.437(13) . ? O121 C54 1.431(15) . ? O122 C55 1.453(14) . ? O122 C56 1.400(14) . ? O123 C5 1.407(14) . ? O123 C6 1.455(14) . ? O124 C7 1.387(14) . ? O125 C8 1.430(13) . ? O126 C9 1.428(15) . ? O127 C4 1.451(14) . ? O127 C5 1.427(14) . ? O128 C2 1.426(15) . ? O129 C1 1.380(16) . ? O130 C86 1.445(15) . ? O131 C46 1.429(15) . ? O132 C45 1.380(15) . ? O132 C96 1.403(15) . ? O133 C39 1.433(14) . ? O133 C40 1.418(14) . ? O134 C45 1.440(15) . ? O134 C94 1.435(16) . ? O136 C37 1.438(16) . ? O136 C71 1.411(16) . ? O137 C92 1.504(17) . ? O138 C70 1.388(17) . ? O139 C36 1.421(15) . ? O139 C37 1.400(16) . ? O140 C69 1.438(17) . ? O141 C38 1.433(15) . ? O142 C64 1.438(15) . ? O143 C34 1.407(15) . ? O143 C35 1.411(14) . ? O144 C33 1.439(14) . ? O144 C34 1.390(15) . ? O145 C65 1.428(15) . ? O146 C66 1.439(16) . ? O147 C68 1.457(15) . ? O148 C32 1.458(15) . ? O148 C67 1.371(16) . ? O149 C67 1.404(16) . ? O149 C74 1.450(16) . ? O150 C79 1.337(19) . ? O151 C73 1.418(17) . ? O152 C77 1.443(17) . ? O153 C76 1.373(18) . ? O153 C78 1.448(17) . ? O154 C75 1.451(18) . ? O154 C76 1.423(18) . ? O155 C90 1.436(17) . ? O156 C89 1.39(2) . ? O157 C88 1.497(19) . ? O157 C93 1.37(2) . ? O158 C83 1.452(17) . ? O158 C93 1.413(18) . ? O159 C82 1.432(18) . ? O160 C81 1.429(19) . ? O161 C43 1.437(15) . ? O161 C80 1.395(15) . ? O162 C80 1.433(17) . ? O162 C84 1.445(16) . ? O163 C85 1.479(17) . ? O164 C44 1.433(15) . ? O165 C87 1.439(14) . ? O166 C42 1.435(14) . ? O167 C40 1.416(14) . ? O167 C41 1.450(14) . ? O168 C61 1.413(18) . ? O169 C60 1.440(17) . ? O170 C95 1.393(19) . ? O171 C91 1.41(2) . ? O172 C58 1.41(2) . ? C1 C2 1.527(17) . ? C1 C5 1.505(16) . ? C2 C3 1.456(18) . ? C3 C4 1.536(17) . ? C4 C9 1.505(17) . ? C6 C7 1.518(16) . ? C6 C55 1.519(16) . ? C7 C8 1.494(16) . ? C8 C56 1.532(15) . ? C10 C62 1.521(18) . ? C11 C12 1.530(19) . ? C11 C13 1.555(18) . ? C13 C63 1.479(19) . ? C14 C61 1.508(18) . ? C15 C50 1.532(17) . ? C16 C17 1.49(2) . ? C16 C48 1.532(18) . ? C17 C18 1.562(18) . ? C18 C47 1.464(19) . ? C19 C20 1.516(15) . ? C19 C53 1.507(16) . ? C20 C52 1.492(16) . ? C21 C22 1.518(16) . ? C22 C53 1.526(16) . ? C23 C24 1.531(16) . ? C23 C27 1.518(16) . ? C24 C51 1.511(16) . ? C25 C26 1.540(15) . ? C26 C27 1.515(16) . ? C28 C29 1.534(17) . ? C28 C30 1.523(16) . ? C29 C50 1.524(16) . ? C30 C31 1.509(18) . ? C32 C33 1.532(17) . ? C32 C68 1.489(18) . ? C33 C65 1.531(17) . ? C34 C64 1.544(17) . ? C35 C36 1.529(17) . ? C35 C69 1.486(17) . ? C36 C38 1.513(18) . ? C37 C70 1.516(18) . ? C38 C64 1.527(16) . ? C39 C86 1.517(16) . ? C39 C94 1.528(17) . ? C40 C87 1.521(17) . ? C41 C42 1.484(17) . ? C41 C43 1.477(17) . ? C43 C44 1.522(17) . ? C44 C87 1.503(16) . ? C45 C46 1.537(17) . ? C46 C86 1.528(17) . ? C48 C49 1.53(2) . ? C54 C55 1.515(16) . ? C57 C58 1.47(2) . ? C57 C59 1.516(18) . ? C59 C60 1.51(2) . ? C60 C61 1.473(19) . ? C62 C63 1.571(18) . ? C65 C66 1.521(17) . ? C66 C67 1.540(19) . ? C70 C92 1.498(18) . ? C71 C72 1.512(18) . ? C71 C96 1.501(17) . ? C72 O135 1.49(2) . ? C73 C74 1.526(19) . ? C73 C77 1.52(2) . ? C74 C75 1.55(2) . ? C75 C79 1.49(2) . ? C76 C77 1.50(2) . ? C78 C88 1.49(2) . ? C78 C90 1.49(2) . ? C80 C81 1.487(19) . ? C81 C82 1.57(2) . ? C82 C83 1.48(2) . ? C83 C84 1.537(19) . ? C84 C85 1.52(2) . ? C88 C89 1.47(2) . ? C90 C91 1.48(2) . ? C91 C93 1.48(2) . ? C92 C96 1.481(18) . ? C94 C95 1.509(18) . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.94(3) 2 0.06(3) 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 0.000 -0.157 -0.798 2100.3 471.3 ? 2 0.077 0.237 0.501 15.6 9.5 ? 3 0.500 0.343 -0.975 2100.3 471.3 ? 4 0.423 0.737 0.499 15.6 9.4 ? 5 0.577 0.737 0.501 15.6 9.5 ? 6 0.923 0.237 0.499 15.6 9.4 ?