#------------------------------------------------------------------------------ #$Date: 2020-04-23 02:03:02 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240379.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_7240379 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 'C168 H190 Mo20 Na17 O261 P8, 3(O), H2 O' _chemical_formula_sum 'C168 H192 Mo20 Na17 O265 P8' _chemical_formula_weight 9008.59 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 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 100.808(3) _cell_angle_beta 95.617(3) _cell_angle_gamma 91.227(3) _cell_formula_units_Z 1 _cell_length_a 16.2743(14) _cell_length_b 23.885(2) _cell_length_c 23.974(2) _cell_measurement_reflns_used 9998 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.28 _cell_measurement_theta_min 2.49 _cell_volume 9102.2(13) _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 120.04 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _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 0.0369 _diffrn_reflns_av_unetI/netI 0.0235 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 452139 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.038 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.834 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6673 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0917 before and 0.0619 after correction. The Ratio of minimum to maximum transmission is 0.8949. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.643 _exptl_crystal_description block _exptl_crystal_F_000 4467 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.21 _refine_diff_density_max 2.521 _refine_diff_density_min -1.051 _refine_diff_density_rms 0.159 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.13(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 4334 _refine_ls_number_reflns 63722 _refine_ls_number_restraints 15525 _refine_ls_restrained_S_all 0.970 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0671 _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^)+(0.1241P)^2^+43.9189P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1833 _refine_ls_wR_factor_ref 0.1842 _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 62546 _reflns_number_total 63722 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00397b2.cif _cod_data_source_block 1 _cod_original_cell_volume 9102.2(14) _cod_database_code 7240379 _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 0.844 _shelx_estimated_absorpt_t_min 0.838 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.87(3) 0.13(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 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 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167 \\sim C168: 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: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 O33W \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\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 O135 \\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 O173 \\sim O174 \\sim O175 \\sim O176 \\sim O177 \\sim O178 \\sim O179 \\sim O180 \\sim O181 \\sim O182 \\sim O183 \\sim O184 \\sim O185 \\sim O186 \\sim O187 \\sim O188 \\sim O189 \\sim O190 \\sim O191 \\sim O192 \\sim O193 \\sim O194 \\sim O195 \\sim O196 \\sim O197 \\sim O198 \\sim O199 \\sim O200 \\sim O201 \\sim O202 \\sim O203 \\sim O204 \\sim O205 \\sim O206 \\sim O207 \\sim O208 \\sim O209 \\sim O210 \\sim O211 \\sim O212 \\sim O213 \\sim O214 \\sim O215 \\sim O216 \\sim O217 \\sim O218 \\sim O219 \\sim O220 \\sim O221 \\sim O222 \\sim O223 \\sim O224 \\sim O225 \\sim O226 \\sim O227 \\sim O228 \\sim O229 \\sim O230 \\sim O231 \\sim O232 \\sim O233 \\sim O234 \\sim O235 \\sim O1W \\sim O2W \\sim O3W \\sim O4W \\sim O5W \\sim O6W \\sim O7W \\sim O8W \\sim O9W \\sim O10W \\sim O11W \\sim O12W \\sim O13W \\sim O14W \\sim O15W \\sim O16W \\sim O17W \\sim O18W \\sim O19W \\sim O20W \\sim O21W \\sim O22W \\sim O23W \\sim O24W \\sim O25W \\sim O26W \\sim O27W \\sim O28W \\sim O29W \\sim O30W \\sim O31W \\sim O32W: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Na16 \\sim O28W \\sim O85 \\sim O29W: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Na15 \\sim O98 \\sim O25W \\sim O99 \\sim O208 \\sim O26W: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Fixed Sof: O153(0.5) O154(0.5) O214(0.5) O215(0.5) O230(0.5) O231(0.5) 5.a Free rotating group: O27W(H27A,H27B) 5.b Ternary CH refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103), C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120), C122(H122), C123(H123), C125(H125), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C139(H139), C140(H140), C141(H141), C143(H143), C144(H144), C145(H145), C146(H146), C147(H147), C148(H148), C150(H150), C151(H151), C153(H153), C154(H154), C159(H159), C162(H162), C163(H163), C164(H164), C165(H165) 5.c Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C15(H15A,H15B), C28(H28A,H28B), C39(H39A,H39B), C55(H55A, H55B), C67(H67A,H67B), C71(H71A,H71B), C76(H76A,H76B), C85(H85A,H85B), C98(H98A,H98B), C104(H10A,H10B), C121(H12C,H12D), C124(H12E,H12F), C126(H12G, H12H), C142(H14A,H14B), C149(H14C,H14D), C152(H15C,H15D), C156(H15E,H15F), C157(H15G,H15H), C158(H15I,H15J), C160(H16A,H16B), C161(H16C,H16D), C166(H16E, H16F), C167(H16G,H16H), C168(H16I,H16J) ; _shelx_res_file ; TITL 1 in P1 1.res created by SHELXL-2018/1 at 14:25:09 on 12-Jul-2019 CELL 0.71073 16.2743 23.885 23.974 100.8077 95.6167 91.2268 ZERR 1 0.0014 0.0021 0.002 0.0032 0.0031 0.0032 LATT -1 SFAC C H Mo Na O P UNIT 168 192 20 17 265 8 SIMU 0.01 0.02 5 $C SIMU 0.01 0.02 5 $Na SIMU 0.01 0.02 5 $O SIMU 0.01 0.02 5 Na16 O28W O85 O29W SIMU 0.01 0.02 5 Na15 O98 O25W O99 O208 O26W L.S. 20 PLAN 20 SIZE 0.21 0.21 0.22 TEMP -153.11 FREE C168 Na12 FREE C79 Na4 FREE C121 Na14 FREE C156 Na13 bloc 1 ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 50 OMIT -2 -2 -1 REM REM REM WGHT 0.124100 43.918900 BASF 0.12624 FVAR 0.06615 C1 1 0.696968 0.313289 0.637537 11.00000 0.03373 0.03442 = 0.02867 0.00723 0.01114 0.00369 AFIX 13 H1 2 0.702382 0.283893 0.602565 11.00000 -1.20000 AFIX 0 C2 1 0.707169 0.228491 0.679759 11.00000 0.03840 0.03877 = 0.03441 0.00273 0.00437 0.00663 AFIX 13 H2 2 0.715802 0.212704 0.639176 11.00000 -1.20000 AFIX 0 C3 1 0.633720 0.197854 0.694317 11.00000 0.03883 0.03399 = 0.02655 0.00603 0.00588 0.00565 AFIX 13 H3 2 0.643101 0.156064 0.689611 11.00000 -1.20000 AFIX 0 C4 1 0.617571 0.221714 0.754752 11.00000 0.03351 0.03679 = 0.03004 0.00686 0.00480 0.00482 AFIX 13 H4 2 0.606783 0.263286 0.759059 11.00000 -1.20000 AFIX 0 C5 1 0.694810 0.213142 0.792379 11.00000 0.03487 0.03464 = 0.03433 0.01059 0.00656 0.00386 AFIX 13 H5 2 0.702328 0.171414 0.790530 11.00000 -1.20000 AFIX 0 C6 1 0.771409 0.240174 0.773005 11.00000 0.03596 0.04021 = 0.03390 0.00767 0.01080 0.00476 AFIX 13 H6 2 0.764369 0.282293 0.778858 11.00000 -1.20000 AFIX 0 C7 1 0.697124 0.205721 0.893167 11.00000 0.03708 0.03477 = 0.03418 0.01581 0.00487 0.00528 AFIX 13 H7 2 0.700476 0.164826 0.874536 11.00000 -1.20000 AFIX 0 C8 1 0.619906 0.212087 0.923756 11.00000 0.03260 0.03543 = 0.03483 0.01175 0.00659 0.00104 AFIX 13 H8 2 0.622678 0.185666 0.951622 11.00000 -1.20000 AFIX 0 C9 1 0.618098 0.273021 0.957375 11.00000 0.03133 0.03220 = 0.03275 0.01224 0.00561 0.00180 AFIX 13 H9 2 0.614976 0.299483 0.929547 11.00000 -1.20000 AFIX 0 C10 1 0.696277 0.286769 0.995327 11.00000 0.03010 0.03470 = 0.03464 0.01203 0.00981 0.00542 AFIX 13 H10 2 0.699370 0.261796 1.024544 11.00000 -1.20000 AFIX 0 C11 1 0.771691 0.278642 0.962534 11.00000 0.03221 0.03289 = 0.03405 0.01162 0.00984 0.00394 AFIX 13 H11 2 0.769458 0.305514 0.935114 11.00000 -1.20000 AFIX 0 C12 1 0.853825 0.287891 0.998143 11.00000 0.03095 0.03426 = 0.03683 0.01031 0.00681 0.00713 AFIX 23 H12A 2 0.898870 0.283606 0.972926 11.00000 -1.20000 H12B 2 0.858500 0.327080 1.021083 11.00000 -1.20000 AFIX 0 C13 1 0.611547 0.346421 0.629397 11.00000 0.03253 0.03110 = 0.03001 0.00384 0.00212 0.00728 AFIX 13 H13 2 0.603680 0.372778 0.665973 11.00000 -1.20000 AFIX 0 C14 1 0.620198 0.380755 0.583625 11.00000 0.03013 0.03432 = 0.03105 0.00051 0.00690 0.00906 AFIX 13 H14 2 0.625923 0.354857 0.546386 11.00000 -1.20000 AFIX 0 C15 1 0.852699 0.325358 0.647587 11.00000 0.03622 0.03993 = 0.03537 0.00459 0.00728 0.00146 AFIX 23 H15A 2 0.899779 0.353538 0.653867 11.00000 -1.20000 H15B 2 0.858099 0.302549 0.678140 11.00000 -1.20000 AFIX 0 C16 1 0.768975 0.356049 0.647388 11.00000 0.03498 0.03734 = 0.02907 0.00348 0.00659 0.00559 AFIX 13 H16 2 0.767098 0.381633 0.685342 11.00000 -1.20000 AFIX 0 C17 1 0.694347 0.421886 0.600078 11.00000 0.03343 0.03148 = 0.02942 0.01298 0.00764 0.00075 AFIX 13 H17 2 0.698030 0.444161 0.568947 11.00000 -1.20000 AFIX 0 C18 1 0.691743 0.519665 0.651618 11.00000 0.02585 0.03099 = 0.02749 0.00540 0.01007 0.00221 AFIX 13 H18 2 0.699664 0.527711 0.612994 11.00000 -1.20000 AFIX 0 C19 1 0.611255 0.543727 0.671140 11.00000 0.02719 0.03148 = 0.02625 0.00854 0.00778 0.00526 AFIX 13 H19 2 0.602142 0.532536 0.708288 11.00000 -1.20000 AFIX 0 C20 1 0.615827 0.608021 0.679111 11.00000 0.02881 0.02855 = 0.02875 0.01046 0.01024 0.00316 AFIX 13 H20 2 0.622160 0.617560 0.640846 11.00000 -1.20000 AFIX 0 C21 1 0.693199 0.632660 0.718515 11.00000 0.02700 0.02909 = 0.02829 0.00699 0.01273 0.00310 AFIX 13 H21 2 0.698696 0.674665 0.719742 11.00000 -1.20000 AFIX 0 C22 1 0.762150 0.547204 0.695019 11.00000 0.02812 0.03125 = 0.03133 0.00576 0.00985 0.00320 AFIX 13 H22 2 0.755703 0.536973 0.732980 11.00000 -1.20000 AFIX 0 C23 1 0.696665 0.668683 0.821876 11.00000 0.02704 0.03270 = 0.02959 0.00320 0.00587 0.00065 AFIX 13 H23 2 0.710445 0.704261 0.807821 11.00000 -1.20000 AFIX 0 C24 1 0.620454 0.677496 0.852132 11.00000 0.02730 0.02937 = 0.03176 0.00968 0.01082 0.00129 AFIX 13 H24 2 0.605570 0.641107 0.864338 11.00000 -1.20000 AFIX 0 C25 1 0.638613 0.723194 0.904916 11.00000 0.02732 0.02958 = 0.03343 0.00800 0.01176 0.00265 AFIX 13 H25 2 0.651824 0.760441 0.893830 11.00000 -1.20000 AFIX 0 C26 1 0.711827 0.706651 0.943227 11.00000 0.02648 0.03297 = 0.03612 -0.00036 0.01512 -0.00299 AFIX 13 H26 2 0.723193 0.737047 0.978203 11.00000 -1.20000 AFIX 0 C27 1 0.768718 0.656272 0.861896 11.00000 0.02931 0.03674 = 0.03445 0.00133 0.01213 0.00189 AFIX 13 H27 2 0.757103 0.619048 0.873524 11.00000 -1.20000 AFIX 0 C28 1 0.850087 0.653267 0.834557 11.00000 0.03185 0.04485 = 0.03585 0.00110 0.01370 -0.00017 AFIX 23 H28A 2 0.845581 0.622984 0.799876 11.00000 -1.20000 H28B 2 0.863313 0.690095 0.823534 11.00000 -1.20000 AFIX 0 C29 1 0.172448 0.796762 0.103038 11.00000 0.03391 0.02357 = 0.03399 0.00693 0.01001 0.00342 AFIX 13 H29 2 0.165798 0.760713 0.073770 11.00000 -1.20000 AFIX 0 C30 1 0.159503 0.833415 0.014094 11.00000 0.03230 0.02775 = 0.03828 0.00799 0.01323 -0.00067 AFIX 13 H30 2 0.152740 0.791316 -0.000305 11.00000 -1.20000 AFIX 0 C31 1 0.228905 0.857270 -0.012324 11.00000 0.03327 0.02712 = 0.03730 0.00758 0.01389 0.00112 AFIX 13 H31 2 0.214693 0.848835 -0.054669 11.00000 -1.20000 AFIX 0 C32 1 0.242660 0.921782 0.006343 11.00000 0.02920 0.02672 = 0.04046 0.00551 0.01272 0.00041 AFIX 13 H32 2 0.257872 0.931172 0.048573 11.00000 -1.20000 AFIX 0 C33 1 0.159990 0.948288 -0.008141 11.00000 0.02903 0.02891 = 0.04336 0.01370 0.00979 0.00317 AFIX 13 H33 2 0.146795 0.942639 -0.050494 11.00000 -1.20000 AFIX 0 C34 1 0.091065 0.920686 0.018200 11.00000 0.03331 0.03284 = 0.04809 0.01100 0.01220 -0.00039 AFIX 13 H34 2 0.097785 0.931555 0.060802 11.00000 -1.20000 AFIX 0 C35 1 0.158370 1.045351 -0.023044 11.00000 0.02792 0.03164 = 0.03708 0.00559 0.01098 0.00995 AFIX 13 H35 2 0.153334 1.023256 -0.063098 11.00000 -1.20000 AFIX 0 C36 1 0.233044 1.085777 -0.013264 11.00000 0.02593 0.02653 = 0.03801 0.01110 0.00950 0.01048 AFIX 13 H36 2 0.225857 1.112949 -0.040268 11.00000 -1.20000 AFIX 0 C37 1 0.241601 1.119214 0.046940 11.00000 0.02644 0.02909 = 0.03817 0.01532 0.01271 0.00982 AFIX 13 H37 2 0.249227 1.091793 0.073660 11.00000 -1.20000 AFIX 0 C38 1 0.166451 1.151584 0.059471 11.00000 0.02938 0.03172 = 0.03383 0.01314 0.01499 0.00745 AFIX 13 H38 2 0.161288 1.181953 0.035888 11.00000 -1.20000 AFIX 0 C39 1 0.018486 0.800437 0.099970 11.00000 0.03774 0.03405 = 0.03989 0.00796 0.01307 0.00010 AFIX 23 H39A 2 -0.027510 0.800433 0.124110 11.00000 -1.20000 H39B 2 0.014894 0.834805 0.082456 11.00000 -1.20000 AFIX 0 C40 1 0.098917 0.802807 0.136360 11.00000 0.03506 0.02452 = 0.03090 0.00596 0.01396 -0.00006 AFIX 13 H40 2 0.104772 0.840598 0.163003 11.00000 -1.20000 AFIX 0 C41 1 0.164581 0.757266 0.208144 11.00000 0.04573 0.02468 = 0.03098 0.00766 0.01287 0.00211 AFIX 13 H41 2 0.157346 0.725504 0.229338 11.00000 -1.20000 AFIX 0 C42 1 0.241909 0.747960 0.173938 11.00000 0.04593 0.02793 = 0.03378 0.00492 0.01233 0.00969 AFIX 13 H42 2 0.235312 0.710797 0.146295 11.00000 -1.20000 AFIX 0 C43 1 0.253091 0.796019 0.142786 11.00000 0.03136 0.02908 = 0.03133 0.00214 0.01038 0.00493 AFIX 13 H43 2 0.262417 0.833036 0.170482 11.00000 -1.20000 AFIX 0 C44 1 0.612111 1.116631 0.059904 11.00000 0.03337 0.02490 = 0.02824 0.00810 0.00857 0.00795 AFIX 13 H44 2 0.618789 1.124804 0.021150 11.00000 -1.20000 AFIX 0 C45 1 0.630534 1.022097 0.007094 11.00000 0.03344 0.02127 = 0.02914 0.00939 0.00369 0.00636 AFIX 13 H45 2 0.639758 1.046283 -0.021728 11.00000 -1.20000 AFIX 0 C46 1 0.558123 0.979076 -0.016525 11.00000 0.03544 0.02740 = 0.03159 0.00609 0.00856 0.00612 AFIX 13 H46 2 0.572580 0.954740 -0.052644 11.00000 -1.20000 AFIX 0 C47 1 0.547772 0.941348 0.026359 11.00000 0.03322 0.02742 = 0.03360 0.01125 0.00556 0.00569 AFIX 13 H47 2 0.532720 0.964601 0.062867 11.00000 -1.20000 AFIX 0 C48 1 0.629341 0.912142 0.037069 11.00000 0.04423 0.02566 = 0.03254 0.01182 0.00778 0.00897 AFIX 13 H48 2 0.642826 0.886630 0.001338 11.00000 -1.20000 AFIX 0 C49 1 0.696669 0.956347 0.058465 11.00000 0.03887 0.02851 = 0.03250 0.01314 0.00750 0.00705 AFIX 13 H49 2 0.683785 0.978891 0.095905 11.00000 -1.20000 AFIX 0 C50 1 0.625245 0.820692 0.066748 11.00000 0.04372 0.02383 = 0.02742 0.00621 0.00891 0.00186 AFIX 13 H50 2 0.628346 0.809216 0.024717 11.00000 -1.20000 AFIX 0 C51 1 0.548781 0.791568 0.083807 11.00000 0.04081 0.02821 = 0.02428 0.00516 0.00276 0.00285 AFIX 13 H51 2 0.556445 0.749489 0.076518 11.00000 -1.20000 AFIX 0 C52 1 0.546444 0.811963 0.148908 11.00000 0.03847 0.02599 = 0.02547 0.01013 0.00579 0.00669 AFIX 13 H52 2 0.538436 0.853992 0.157146 11.00000 -1.20000 AFIX 0 C53 1 0.626599 0.799210 0.180999 11.00000 0.03875 0.02737 = 0.02533 0.00550 0.00770 0.00465 AFIX 13 H53 2 0.630287 0.757141 0.178903 11.00000 -1.20000 AFIX 0 C54 1 0.702622 0.822700 0.159452 11.00000 0.04088 0.03262 = 0.02499 0.00852 0.00604 0.00224 AFIX 13 H54 2 0.704412 0.865294 0.169773 11.00000 -1.20000 AFIX 0 C55 1 0.782656 0.801301 0.182219 11.00000 0.04338 0.03370 = 0.02715 0.00435 0.00610 0.00302 AFIX 23 H55A 2 0.828595 0.817915 0.165598 11.00000 -1.20000 H55B 2 0.790934 0.814593 0.224120 11.00000 -1.20000 AFIX 0 C56 1 0.643383 0.796359 0.281077 11.00000 0.04752 0.02928 = 0.02412 0.00497 0.00585 0.00931 AFIX 13 H56 2 0.656687 0.756744 0.263255 11.00000 -1.20000 AFIX 0 C57 1 0.567490 0.793676 0.315086 11.00000 0.04505 0.02619 = 0.02401 0.00501 0.00592 0.00822 AFIX 13 H57 2 0.578037 0.766541 0.341840 11.00000 -1.20000 AFIX 0 C58 1 0.548605 0.851530 0.349098 11.00000 0.04087 0.03101 = 0.02959 0.00261 0.00876 0.00418 AFIX 13 H58 2 0.531218 0.877684 0.322458 11.00000 -1.20000 AFIX 0 C59 1 0.626174 0.876921 0.388061 11.00000 0.04627 0.03161 = 0.02878 0.00048 0.00794 0.00955 AFIX 13 H59 2 0.640311 0.852425 0.416911 11.00000 -1.20000 AFIX 0 C60 1 0.698464 0.878496 0.350850 11.00000 0.04461 0.03500 = 0.02892 -0.00142 0.00547 0.00978 AFIX 13 H60 2 0.682520 0.903377 0.322663 11.00000 -1.20000 AFIX 0 C61 1 0.623573 0.942086 0.475408 11.00000 0.04469 0.03568 = 0.02779 0.00228 0.00802 0.01018 AFIX 13 H61 2 0.631956 0.905543 0.489447 11.00000 -1.20000 AFIX 0 C62 1 0.548350 0.970771 0.499332 11.00000 0.04449 0.03643 = 0.02998 0.00111 0.00682 0.00741 AFIX 13 H62 2 0.558257 0.977917 0.541945 11.00000 -1.20000 AFIX 0 C63 1 0.534436 1.028708 0.480872 11.00000 0.03896 0.03692 = 0.02974 -0.00189 0.01080 0.00851 AFIX 13 H63 2 0.522401 1.022659 0.438413 11.00000 -1.20000 AFIX 0 C64 1 0.617823 1.065566 0.500283 11.00000 0.04093 0.03794 = 0.03263 0.00390 0.00756 0.00439 AFIX 13 H64 2 0.627938 1.074582 0.542892 11.00000 -1.20000 AFIX 0 C65 1 0.689159 1.034457 0.475397 11.00000 0.04076 0.03987 = 0.03718 -0.00253 0.00469 0.01022 AFIX 13 H65 2 0.680426 1.027933 0.432764 11.00000 -1.20000 AFIX 0 C66 1 0.087931 1.110370 0.044597 11.00000 0.02539 0.02708 = 0.03861 0.01009 0.01410 0.01210 AFIX 13 H66 2 0.090716 1.082607 0.071124 11.00000 -1.20000 AFIX 0 C67 1 0.005988 1.140486 0.048255 11.00000 0.02689 0.03490 = 0.04255 0.01052 0.01112 0.00952 AFIX 23 H67A 2 -0.040753 1.112244 0.035960 11.00000 -1.20000 H67B 2 0.001271 1.159417 0.088181 11.00000 -1.20000 AFIX 0 C68 1 0.149312 1.233292 0.132213 11.00000 0.02656 0.03425 = 0.03249 0.01811 0.01088 0.00935 AFIX 13 H68 2 0.138330 1.249023 0.096494 11.00000 -1.20000 AFIX 0 C69 1 0.172208 0.810878 0.305650 11.00000 0.04137 0.02409 = 0.03052 0.00582 0.01067 0.00267 AFIX 13 H69 2 0.167112 0.770814 0.312034 11.00000 -1.20000 AFIX 0 C70 1 0.097348 0.842650 0.326067 11.00000 0.04431 0.02241 = 0.03402 0.00436 0.00729 0.00384 AFIX 13 H70 2 0.098340 0.880850 0.314722 11.00000 -1.20000 AFIX 0 C71 1 0.019018 0.810516 0.298764 11.00000 0.04087 0.03049 = 0.03583 0.00420 0.01395 0.00396 AFIX 23 H71A 2 0.017331 0.805869 0.256751 11.00000 -1.20000 H71B 2 0.018400 0.772019 0.308474 11.00000 -1.20000 AFIX 0 C72 1 0.251462 0.838619 0.338550 11.00000 0.04403 0.02658 = 0.02728 0.00341 0.01053 -0.00135 AFIX 13 H72 2 0.260022 0.876729 0.327988 11.00000 -1.20000 AFIX 0 C73 1 0.169521 0.880172 0.416325 11.00000 0.04748 0.02823 = 0.03019 0.00108 0.01320 0.00301 AFIX 13 H73 2 0.164521 0.882773 0.457967 11.00000 -1.20000 AFIX 0 C74 1 0.245989 0.847523 0.400882 11.00000 0.04571 0.02547 = 0.03484 0.00282 0.01083 -0.00149 AFIX 13 H74 2 0.240536 0.809223 0.411606 11.00000 -1.20000 AFIX 0 C75 1 0.159589 0.982455 0.447770 11.00000 0.04595 0.03236 = 0.03503 0.00646 0.00956 0.00592 AFIX 13 H75 2 0.143526 0.968476 0.482131 11.00000 -1.20000 AFIX 0 C76 1 0.003317 0.983407 0.405153 11.00000 0.04856 0.03244 = 0.04474 0.00310 0.00747 0.00222 AFIX 23 H76A 2 -0.039583 1.010127 0.396348 11.00000 -1.20000 H76B 2 0.005107 0.952657 0.371326 11.00000 -1.20000 AFIX 0 C77 1 0.089656 1.015448 0.422231 11.00000 0.04323 0.03081 = 0.03822 0.00716 0.00749 0.00696 AFIX 13 H77 2 0.108031 1.027983 0.387745 11.00000 -1.20000 AFIX 0 C78 1 0.143056 1.104683 0.480323 11.00000 0.04209 0.03032 = 0.04079 0.00554 0.01064 0.00757 AFIX 13 H78 2 0.126959 1.138006 0.508485 11.00000 -1.20000 AFIX 0 C79 1 0.214545 1.074877 0.507936 11.00000 0.04659 0.03403 = 0.04206 0.00544 0.00704 0.00978 AFIX 13 H79 2 0.197286 1.061531 0.542319 11.00000 -1.20000 AFIX 0 C80 1 0.234876 1.023291 0.462896 11.00000 0.04593 0.03087 = 0.04032 0.00096 0.00563 0.00483 AFIX 13 H80 2 0.250049 1.036534 0.427938 11.00000 -1.20000 AFIX 0 C81 1 0.328697 0.628521 1.002582 11.00000 0.02415 0.02838 = 0.03623 0.00549 0.01133 0.00774 AFIX 13 H81 2 0.336630 0.600393 0.967171 11.00000 -1.20000 AFIX 0 C82 1 0.322508 0.690366 0.988676 11.00000 0.02907 0.02542 = 0.03251 0.00357 0.01098 0.00659 AFIX 13 H82 2 0.315397 0.717006 1.025227 11.00000 -1.20000 AFIX 0 C83 1 0.248976 0.692728 0.949976 11.00000 0.03087 0.02874 = 0.03599 0.00623 0.01325 0.00675 AFIX 13 H83 2 0.246071 0.731981 0.941169 11.00000 -1.20000 AFIX 0 C84 1 0.172276 0.621627 0.983722 11.00000 0.02659 0.02688 = 0.03020 0.00483 0.00646 0.00849 AFIX 13 H84 2 0.172592 0.592731 0.947690 11.00000 -1.20000 AFIX 0 C85 1 0.092596 0.615902 1.008139 11.00000 0.02780 0.02645 = 0.03862 0.00474 0.00644 0.00645 AFIX 23 H85A 2 0.047606 0.626937 0.981950 11.00000 -1.20000 H85B 2 0.082265 0.575272 1.009770 11.00000 -1.20000 AFIX 0 C86 1 0.247782 0.614477 1.024999 11.00000 0.02563 0.02154 = 0.03353 0.00433 0.01052 0.00705 AFIX 13 H86 2 0.243616 0.638937 1.063255 11.00000 -1.20000 AFIX 0 C87 1 0.227994 0.540149 1.079422 11.00000 0.02678 0.02296 = 0.03231 0.00151 0.00970 0.00708 AFIX 13 H87 2 0.216921 0.575327 1.107118 11.00000 -1.20000 AFIX 0 C88 1 0.298630 0.509123 1.106028 11.00000 0.03097 0.02127 = 0.02897 0.00238 0.01002 0.00104 AFIX 13 H88 2 0.282840 0.500724 1.142979 11.00000 -1.20000 AFIX 0 C89 1 0.314150 0.453702 1.067976 11.00000 0.02633 0.01876 = 0.02896 0.00435 0.00269 0.00932 AFIX 13 H89 2 0.334287 0.462189 1.032233 11.00000 -1.20000 AFIX 0 C90 1 0.234074 0.418741 1.052263 11.00000 0.02750 0.02294 = 0.02590 0.00455 0.01122 0.00291 AFIX 13 H90 2 0.216294 0.406682 1.087142 11.00000 -1.20000 AFIX 0 C91 1 0.165467 0.453052 1.027070 11.00000 0.02712 0.02673 = 0.03527 0.00292 0.00191 0.00816 AFIX 13 H91 2 0.180338 0.462679 0.990386 11.00000 -1.20000 AFIX 0 C92 1 0.083050 0.418792 1.017107 11.00000 0.03725 0.03302 = 0.04920 -0.00012 -0.00488 0.00538 C93 1 0.240696 0.316361 1.024575 11.00000 0.02494 0.02587 = 0.02344 0.00414 0.00605 0.00099 AFIX 13 H93 2 0.236522 0.321179 1.066534 11.00000 -1.20000 AFIX 0 C94 1 0.316811 0.281683 1.009033 11.00000 0.03285 0.02186 = 0.02597 0.00668 0.00631 -0.00027 AFIX 13 H94 2 0.311010 0.243632 1.020241 11.00000 -1.20000 AFIX 0 C95 1 0.325557 0.272996 0.947363 11.00000 0.03173 0.02145 = 0.02557 0.00688 0.00449 0.00455 AFIX 13 H95 2 0.332897 0.310674 0.935638 11.00000 -1.20000 AFIX 0 C96 1 0.247185 0.242029 0.915940 11.00000 0.03411 0.02371 = 0.02624 0.00623 0.00317 0.00063 AFIX 13 H96 2 0.242495 0.203495 0.926248 11.00000 -1.20000 AFIX 0 C97 1 0.170453 0.274082 0.930071 11.00000 0.02820 0.02428 = 0.02439 0.00809 0.00341 0.00835 AFIX 13 H97 2 0.173780 0.311471 0.917209 11.00000 -1.20000 AFIX 0 C98 1 0.087830 0.243773 0.905093 11.00000 0.03772 0.03471 = 0.02762 0.00314 0.00445 0.00149 AFIX 23 H98A 2 0.042491 0.265969 0.921755 11.00000 -1.20000 H98B 2 0.080909 0.242253 0.863341 11.00000 -1.20000 AFIX 0 C99 1 0.233537 0.181982 0.821231 11.00000 0.03439 0.02897 = 0.02358 0.00227 0.00174 0.00410 AFIX 13 H99 2 0.224170 0.152845 0.845190 11.00000 -1.20000 AFIX 0 C100 1 0.309316 0.166438 0.787271 11.00000 0.03331 0.03393 = 0.02560 0.00519 0.00417 0.00731 AFIX 13 H100 2 0.298370 0.127588 0.763080 11.00000 -1.20000 AFIX 0 C101 1 0.321349 0.208237 0.748870 11.00000 0.03655 0.03302 = 0.02337 0.00578 0.00219 0.00668 AFIX 13 H101 2 0.332393 0.247379 0.772415 11.00000 -1.20000 AFIX 0 C102 1 0.242883 0.207552 0.707844 11.00000 0.03452 0.03453 = 0.02429 0.00456 0.00075 0.00911 AFIX 13 H102 2 0.233686 0.169536 0.681800 11.00000 -1.20000 AFIX 0 C103 1 0.169267 0.220593 0.743338 11.00000 0.03435 0.03996 = 0.03102 0.00233 0.00429 0.01263 AFIX 13 H103 2 0.175956 0.260689 0.765208 11.00000 -1.20000 AFIX 0 C104 1 0.087530 0.213343 0.705451 11.00000 0.04346 0.05172 = 0.04008 0.00544 0.00082 0.01210 AFIX 23 H10A 2 0.081893 0.245864 0.685306 11.00000 -1.20000 H10B 2 0.087834 0.178026 0.676288 11.00000 -1.20000 AFIX 0 C105 1 0.240226 0.233930 0.614944 11.00000 0.03816 0.03579 = 0.02519 0.00610 0.00402 0.00765 AFIX 13 H105 2 0.233480 0.191477 0.603647 11.00000 -1.20000 AFIX 0 C106 1 0.324587 0.319344 0.607325 11.00000 0.03034 0.03582 = 0.02858 0.00089 0.00402 0.00858 AFIX 13 H106 2 0.337052 0.330138 0.649725 11.00000 -1.20000 AFIX 0 C107 1 0.313962 0.255643 0.589586 11.00000 0.03592 0.03693 = 0.02965 0.00167 0.00485 0.01068 AFIX 13 H107 2 0.304159 0.245543 0.547002 11.00000 -1.20000 AFIX 0 C108 1 0.244612 0.345349 0.588237 11.00000 0.03202 0.03613 = 0.03111 0.00769 0.00056 0.00781 AFIX 13 H108 2 0.236893 0.339233 0.545601 11.00000 -1.20000 AFIX 0 C109 1 0.172742 0.318890 0.609235 11.00000 0.03268 0.04123 = 0.04362 0.00783 0.00285 0.00903 AFIX 13 H109 2 0.175482 0.330121 0.651731 11.00000 -1.20000 AFIX 0 C110 1 0.230046 0.444423 0.577821 11.00000 0.02982 0.03814 = 0.03668 0.01165 0.00465 0.00762 AFIX 13 H110 2 0.217666 0.423437 0.537552 11.00000 -1.20000 AFIX 0 C111 1 0.305271 0.486005 0.580804 11.00000 0.02804 0.03632 = 0.03545 0.00807 0.00529 0.00727 AFIX 13 H111 2 0.290109 0.512643 0.554217 11.00000 -1.20000 AFIX 0 C112 1 0.321606 0.521203 0.639627 11.00000 0.02176 0.03389 = 0.03152 0.01412 0.00758 0.00076 AFIX 13 H112 2 0.338789 0.496056 0.667315 11.00000 -1.20000 AFIX 0 C113 1 0.242417 0.550414 0.655813 11.00000 0.02675 0.03262 = 0.03059 0.01173 0.00727 0.00644 AFIX 13 H113 2 0.226978 0.576635 0.628849 11.00000 -1.20000 AFIX 0 C114 1 0.172730 0.505967 0.651554 11.00000 0.03005 0.03734 = 0.03913 0.01110 0.00541 0.00710 AFIX 13 H114 2 0.187884 0.479953 0.678778 11.00000 -1.20000 AFIX 0 C115 1 0.091155 0.533053 0.665303 11.00000 0.02945 0.04107 = 0.04279 0.00564 0.01210 0.00710 C116 1 0.239253 0.639634 0.722305 11.00000 0.03070 0.03085 = 0.02918 0.01545 0.00536 0.00935 AFIX 13 H116 2 0.229630 0.651597 0.684475 11.00000 -1.20000 AFIX 0 C117 1 0.314746 0.675493 0.756989 11.00000 0.02645 0.03092 = 0.03453 0.01314 0.01246 0.00536 AFIX 13 H117 2 0.303579 0.716980 0.760882 11.00000 -1.20000 AFIX 0 C118 1 0.327475 0.660344 0.816099 11.00000 0.02262 0.02831 = 0.03038 0.01044 0.00969 0.00679 AFIX 13 H118 2 0.341271 0.619300 0.812391 11.00000 -1.20000 AFIX 0 C119 1 0.247316 0.669957 0.843630 11.00000 0.02060 0.02961 = 0.02926 0.00827 0.01262 0.00533 AFIX 13 H119 2 0.234520 0.711276 0.849201 11.00000 -1.20000 AFIX 0 C120 1 0.178375 0.635057 0.807125 11.00000 0.03170 0.03571 = 0.03213 0.00854 0.01242 0.00628 AFIX 13 H120 2 0.191180 0.593792 0.802681 11.00000 -1.20000 AFIX 0 C121 1 0.094595 0.644490 0.832716 11.00000 0.02841 0.04038 = 0.03700 0.00529 0.00935 0.00306 AFIX 23 H12C 2 0.049803 0.622484 0.806166 11.00000 -1.20000 H12D 2 0.096898 0.630803 0.869322 11.00000 -1.20000 AFIX 0 C122 1 0.618038 0.623663 1.028001 11.00000 0.02165 0.02530 = 0.03569 0.00105 0.01341 0.00476 AFIX 13 H122 2 0.612943 0.585616 1.001789 11.00000 -1.20000 AFIX 0 C123 1 0.694267 0.654274 1.018804 11.00000 0.02257 0.02906 = 0.03516 0.00405 0.00746 0.00399 AFIX 13 H123 2 0.697000 0.694180 1.041180 11.00000 -1.20000 AFIX 0 C124 1 0.851009 0.652730 1.033031 11.00000 0.02546 0.03809 = 0.03810 0.00133 0.00735 0.00562 AFIX 23 H12E 2 0.897758 0.632125 1.048081 11.00000 -1.20000 H12F 2 0.857762 0.654421 0.992779 11.00000 -1.20000 AFIX 0 C125 1 0.772329 0.622453 1.036305 11.00000 0.02327 0.02894 = 0.03639 0.00564 0.01005 0.00557 AFIX 13 H125 2 0.770925 0.583752 1.011444 11.00000 -1.20000 AFIX 0 C126 1 0.845168 0.527161 0.674917 11.00000 0.03483 0.04163 = 0.03713 0.00069 0.01009 -0.00070 AFIX 23 H12G 2 0.845346 0.484973 0.667658 11.00000 -1.20000 H12H 2 0.853523 0.540057 0.638895 11.00000 -1.20000 AFIX 0 C127 1 0.776675 0.446718 1.068425 11.00000 0.03033 0.03680 = 0.04278 0.00679 0.00820 0.00872 AFIX 13 H127 2 0.760754 0.436366 1.026313 11.00000 -1.20000 AFIX 0 C128 1 0.718714 0.360255 1.082078 11.00000 0.02958 0.03426 = 0.03802 0.00972 0.00748 0.01072 AFIX 13 H128 2 0.731458 0.325149 1.097847 11.00000 -1.20000 AFIX 0 C129 1 0.648562 0.390352 1.112206 11.00000 0.02727 0.03030 = 0.03547 0.01052 0.01432 0.01046 AFIX 13 H129 2 0.667121 0.399257 1.154034 11.00000 -1.20000 AFIX 0 C130 1 0.241584 1.204163 0.410915 11.00000 0.03195 0.03339 = 0.03439 0.00488 0.01339 0.00869 AFIX 13 H130 2 0.254401 1.179504 0.374517 11.00000 -1.20000 AFIX 0 C131 1 0.159224 1.184201 0.428827 11.00000 0.03630 0.02936 = 0.03804 0.00766 0.01506 0.00557 AFIX 13 H131 2 0.151046 1.206511 0.467421 11.00000 -1.20000 AFIX 0 C132 1 0.083801 1.188332 0.388227 11.00000 0.03397 0.03349 = 0.04000 0.01143 0.01304 0.01046 AFIX 13 H132 2 0.086915 1.160809 0.351584 11.00000 -1.20000 AFIX 0 C133 1 0.151583 1.264047 0.356413 11.00000 0.03325 0.02978 = 0.03844 0.01245 0.00748 0.00793 AFIX 13 H133 2 0.144391 1.303814 0.349711 11.00000 -1.20000 AFIX 0 C134 1 0.224738 1.264628 0.401984 11.00000 0.03272 0.03128 = 0.03574 0.00598 0.01087 0.00691 AFIX 13 H134 2 0.213278 1.289258 0.438745 11.00000 -1.20000 AFIX 0 C135 1 0.155914 1.253200 0.254470 11.00000 0.02877 0.03063 = 0.03423 0.01355 0.01441 0.00783 AFIX 13 H135 2 0.140971 1.294103 0.262805 11.00000 -1.20000 AFIX 0 C136 1 0.235664 1.246383 0.226371 11.00000 0.02789 0.02626 = 0.03127 0.01877 0.00906 0.01145 AFIX 13 H136 2 0.249495 1.205236 0.218893 11.00000 -1.20000 AFIX 0 C137 1 0.225483 1.267874 0.170291 11.00000 0.02657 0.02649 = 0.03631 0.01918 0.01429 0.00909 AFIX 13 H137 2 0.213570 1.309353 0.178134 11.00000 -1.20000 AFIX 0 C138 1 0.527309 1.209606 0.443699 11.00000 0.03280 0.03511 = 0.02675 0.00183 0.00643 0.00635 AFIX 13 H138 2 0.518058 1.171788 0.417311 11.00000 -1.20000 AFIX 0 C139 1 0.534810 1.201650 0.505318 11.00000 0.03249 0.03325 = 0.02839 0.00095 0.01057 0.00992 AFIX 13 H139 2 0.538812 1.239614 0.531663 11.00000 -1.20000 AFIX 0 C140 1 0.611183 1.169156 0.515803 11.00000 0.03726 0.03634 = 0.02991 -0.00255 0.00482 0.00738 AFIX 13 H140 2 0.614825 1.162307 0.555845 11.00000 -1.20000 AFIX 0 C141 1 0.682138 1.208362 0.450071 11.00000 0.03680 0.03580 = 0.03146 -0.00456 0.00486 0.00257 AFIX 13 H141 2 0.680919 1.170103 0.424405 11.00000 -1.20000 AFIX 0 C142 1 0.764305 1.239260 0.448816 11.00000 0.03567 0.04355 = 0.03329 0.00346 0.00226 0.00396 AFIX 23 H14A 2 0.809180 1.216929 0.463586 11.00000 -1.20000 H14B 2 0.772209 1.240497 0.408635 11.00000 -1.20000 AFIX 0 C143 1 0.608489 1.240021 0.432473 11.00000 0.03423 0.03274 = 0.03082 -0.00240 0.00813 0.00318 AFIX 13 H143 2 0.612810 1.280285 0.453997 11.00000 -1.20000 AFIX 0 C144 1 0.615911 1.293081 0.355931 11.00000 0.03131 0.02832 = 0.03417 0.00222 0.00995 -0.00016 AFIX 13 H144 2 0.624088 1.324686 0.390067 11.00000 -1.20000 AFIX 0 C145 1 0.538562 1.303345 0.315422 11.00000 0.03613 0.02833 = 0.03424 0.01001 0.01359 0.00565 AFIX 13 H145 2 0.546092 1.341162 0.304021 11.00000 -1.20000 AFIX 0 C146 1 0.531627 1.258185 0.263981 11.00000 0.03256 0.02490 = 0.03036 0.01438 0.00885 0.00494 AFIX 13 H146 2 0.525254 1.220342 0.275536 11.00000 -1.20000 AFIX 0 C147 1 0.605675 1.258706 0.233866 11.00000 0.03456 0.02886 = 0.03302 0.00892 0.00954 0.00520 AFIX 13 H147 2 0.613356 1.296580 0.222616 11.00000 -1.20000 AFIX 0 C148 1 0.681553 1.247349 0.273366 11.00000 0.02957 0.03024 = 0.03387 0.00394 0.00922 -0.00060 AFIX 13 H148 2 0.675488 1.208763 0.283357 11.00000 -1.20000 AFIX 0 C149 1 0.762420 1.252754 0.246328 11.00000 0.03828 0.03957 = 0.03459 0.00574 0.00677 -0.00142 AFIX 23 H14C 2 0.808931 1.258654 0.276966 11.00000 -1.20000 H14D 2 0.770392 1.216328 0.220306 11.00000 -1.20000 AFIX 0 C150 1 0.608253 1.229626 0.131400 11.00000 0.03274 0.02832 = 0.03408 0.01276 0.00999 0.00993 AFIX 13 H150 2 0.611721 1.272075 0.135486 11.00000 -1.20000 AFIX 0 C151 1 0.684845 1.144188 0.101444 11.00000 0.02617 0.02662 = 0.02677 0.01257 0.00852 0.00286 AFIX 13 H151 2 0.680897 1.131832 0.138738 11.00000 -1.20000 AFIX 0 C152 1 0.769594 1.128234 0.081568 11.00000 0.03451 0.03025 = 0.03618 0.01013 0.00853 0.00704 AFIX 23 H15C 2 0.813465 1.151110 0.108240 11.00000 -1.20000 H15D 2 0.778175 1.087467 0.082346 11.00000 -1.20000 AFIX 0 C153 1 0.529140 1.140892 0.079606 11.00000 0.02427 0.02549 = 0.03165 0.01357 0.00839 0.00797 AFIX 13 H153 2 0.520189 1.130194 0.116998 11.00000 -1.20000 AFIX 0 C154 1 0.536843 1.203874 0.087019 11.00000 0.02924 0.03296 = 0.03265 0.01426 0.00685 0.00506 AFIX 13 H154 2 0.546674 1.214026 0.049538 11.00000 -1.20000 AFIX 0 C155 1 0.786486 0.934270 0.065980 11.00000 0.04608 0.03170 = 0.03917 0.01129 0.00421 0.00974 C156 1 0.784153 0.901950 0.383111 11.00000 0.05121 0.04552 = 0.03514 -0.00579 0.00189 0.01047 AFIX 23 H15E 2 0.822204 0.907072 0.354505 11.00000 -1.20000 H15F 2 0.776831 0.940023 0.406399 11.00000 -1.20000 AFIX 0 C157 1 0.770632 1.068912 0.496774 11.00000 0.04240 0.04351 = 0.04484 -0.00292 0.00385 0.00810 AFIX 23 H15G 2 0.815964 1.047275 0.479427 11.00000 -1.20000 H15H 2 0.768042 1.105126 0.482362 11.00000 -1.20000 AFIX 0 C158 1 0.003221 0.938861 -0.008240 11.00000 0.04188 0.04082 = 0.05230 0.00715 0.01446 0.00426 AFIX 23 H15I 2 -0.041948 0.920748 0.007823 11.00000 -1.20000 H15J 2 -0.000974 0.980758 0.001906 11.00000 -1.20000 AFIX 0 C159 1 0.086396 1.215548 0.213255 11.00000 0.02921 0.03307 = 0.03445 0.01374 0.01507 0.00945 AFIX 13 H159 2 0.102955 1.174985 0.205073 11.00000 -1.20000 AFIX 0 C160 1 0.006467 1.218859 0.237493 11.00000 0.03400 0.04377 = 0.03897 0.01361 0.01075 0.00481 AFIX 23 H16A 2 -0.032025 1.189487 0.213212 11.00000 -1.20000 H16B 2 0.014902 1.208544 0.275702 11.00000 -1.20000 AFIX 0 C161 1 0.003101 1.177817 0.412141 11.00000 0.03997 0.03777 = 0.04729 0.01117 0.01462 0.00358 AFIX 23 H16C 2 -0.043143 1.181916 0.383321 11.00000 -1.20000 H16D 2 0.000618 1.137927 0.418083 11.00000 -1.20000 AFIX 0 C162 1 0.623193 0.614573 1.090081 11.00000 0.02288 0.02586 = 0.03398 0.00302 0.00961 -0.00179 AFIX 13 H162 2 0.626234 0.652751 1.116017 11.00000 -1.20000 AFIX 0 C163 1 0.702336 0.583168 1.103696 11.00000 0.02299 0.03100 = 0.03782 0.00421 0.00730 0.00279 AFIX 13 H163 2 0.705535 0.578976 1.144570 11.00000 -1.20000 AFIX 0 C164 1 0.633914 0.446216 1.093024 11.00000 0.02970 0.03252 = 0.03686 0.00726 0.00774 0.00381 AFIX 13 H164 2 0.610800 0.437309 1.051994 11.00000 -1.20000 AFIX 0 C165 1 0.714337 0.481230 1.096862 11.00000 0.02793 0.03067 = 0.03485 0.00441 0.00851 0.00616 AFIX 13 H165 2 0.735039 0.495347 1.137876 11.00000 -1.20000 AFIX 0 C166 1 0.863590 0.475561 1.081661 11.00000 0.03829 0.04476 = 0.05290 0.00089 0.00936 0.00435 AFIX 23 H16E 2 0.901470 0.450882 1.059151 11.00000 -1.20000 H16F 2 0.861821 0.511904 1.067467 11.00000 -1.20000 AFIX 0 C167 1 0.088962 0.337562 0.580967 11.00000 0.03975 0.04075 = 0.04604 0.00377 0.00239 0.00595 AFIX 23 H16G 2 0.042935 0.317465 0.594188 11.00000 -1.20000 H16H 2 0.083973 0.378936 0.594955 11.00000 -1.20000 AFIX 0 C168 1 0.850391 0.230177 0.808844 11.00000 0.04310 0.04524 = 0.04405 0.00428 0.00481 0.00334 AFIX 23 H16I 2 0.895654 0.254478 0.800149 11.00000 -1.20000 H16J 2 0.842520 0.242767 0.849658 11.00000 -1.20000 AFIX 0 MO1 3 0.674968 0.889981 0.636791 11.00000 0.06662 0.04062 = 0.05376 0.01942 0.01483 0.00362 MO2 3 0.700824 0.811719 0.740293 11.00000 0.04162 0.02475 = 0.05475 0.01124 0.00451 0.00724 MO3 3 0.734215 0.899344 0.867287 11.00000 0.04012 0.03766 = 0.05033 0.01327 0.00804 0.00879 MO4 3 0.681182 1.039025 0.839374 11.00000 0.03539 0.03196 = 0.06290 0.00610 0.00661 0.01262 MO5 3 0.677350 1.029066 0.697835 11.00000 0.05479 0.03211 = 0.07810 0.02790 0.00298 0.01176 MO6 3 0.154255 0.896243 0.587551 11.00000 0.03695 0.03686 = 0.03764 0.01252 -0.01119 -0.00018 MO7 3 0.200575 0.790558 0.673895 11.00000 0.04889 0.02536 = 0.04087 0.00762 0.01435 0.00356 MO8 3 0.197285 0.862005 0.811630 11.00000 0.05844 0.03403 = 0.03397 0.01330 0.01675 -0.00174 MO9 3 0.210044 1.003926 0.811253 11.00000 0.05823 0.02815 = 0.03975 0.00647 0.02488 0.00942 MO10 3 0.192348 1.023676 0.673972 11.00000 0.03602 0.02380 = 0.04447 0.01550 0.00981 0.00568 MO11 3 0.653511 0.594372 0.270367 11.00000 0.02409 0.04275 = 0.01617 0.01247 0.00051 -0.00645 MO12 3 0.676491 0.458100 0.285589 11.00000 0.02943 0.04052 = 0.02612 0.00179 0.00141 0.00506 MO13 3 0.666016 0.458664 0.436846 11.00000 0.05221 0.03025 = 0.03064 0.01331 -0.00990 -0.00110 MO14 3 0.698836 0.596004 0.501983 11.00000 0.08305 0.03894 = 0.01779 0.01060 -0.00111 -0.01888 MO15 3 0.676363 0.677580 0.401888 11.00000 0.04605 0.03118 = 0.02287 0.00861 0.00680 -0.00999 MO16 3 0.197498 0.595766 0.260491 11.00000 0.02904 0.02628 = 0.04080 0.01068 -0.00104 0.00760 MO17 3 0.192700 0.444940 0.265114 11.00000 0.03298 0.02423 = 0.03664 0.00444 -0.00047 0.00541 MO18 3 0.186753 0.437655 0.402928 11.00000 0.02761 0.02386 = 0.04272 0.01003 0.00907 0.00104 MO19 3 0.140346 0.568149 0.474341 11.00000 0.04883 0.03340 = 0.05539 0.01056 0.02554 0.00411 MO20 3 0.134637 0.661180 0.385035 11.00000 0.03846 0.02450 = 0.06765 0.01248 0.02269 0.01379 NA1 4 0.415546 0.599397 0.210480 11.00000 0.04015 0.02948 = 0.03832 0.00983 -0.00710 -0.00368 NA2 4 0.478627 0.438823 0.171549 11.00000 0.02617 0.04562 = 0.03808 0.01842 -0.00535 -0.00682 NA3 4 0.390714 0.879697 0.928988 11.00000 0.04912 0.05113 = 0.05518 0.00040 0.00211 0.00288 NA4 4 0.372494 1.046905 0.575292 11.00000 0.05626 0.04644 = 0.03405 -0.00033 0.01208 -0.00352 NA5 4 0.480472 0.722201 0.689711 11.00000 0.05758 0.04429 = 0.09093 0.01411 0.03941 0.00716 NA6 4 0.404076 0.457361 0.457956 11.00000 0.06880 0.05128 = 0.04480 0.00201 -0.00794 0.00103 NA7 4 0.472540 1.027190 0.872694 11.00000 0.05618 0.03780 = 0.04904 0.00891 0.00433 0.00316 NA8 4 0.844090 0.667663 0.213096 11.00000 0.02651 0.10483 = 0.06791 0.04682 0.01467 0.01410 NA9 4 0.442720 0.742924 0.554066 11.00000 0.06111 0.04957 = 0.05550 0.01236 0.02292 0.00825 NA10 4 0.380094 0.879643 0.526393 11.00000 0.06114 0.07744 = 0.05587 0.01790 0.00799 0.00072 NA11 4 0.358903 0.609024 0.498444 11.00000 0.06989 0.05552 = 0.05363 0.00664 0.01191 -0.00185 NA12 4 0.881268 0.142766 0.703845 11.00000 0.10753 0.06806 = 0.11032 0.02399 0.04406 0.01483 NA13 4 0.843696 0.784488 0.357087 11.00000 0.05925 0.08736 = 0.09872 0.04194 0.00890 -0.00106 NA14 4 0.057237 0.729023 0.752083 11.00000 0.08370 0.10518 = 0.13281 0.04691 0.00686 0.00159 NA15 4 0.023154 0.130576 0.815021 11.00000 0.08161 0.09473 = 0.10275 -0.01119 -0.00001 -0.00479 O33W 5 0.852966 0.034996 0.976156 11.00000 0.02716 0.06196 = 0.06788 0.00413 0.00995 0.00195 NA16 4 0.861532 0.374864 0.462624 11.00000 0.08282 0.11691 = 0.11467 0.03427 0.01323 0.00709 NA17 4 0.978154 0.864510 0.445784 11.00000 0.09065 0.12378 = 0.12410 0.02346 -0.00233 -0.01992 O1 5 0.747535 0.604021 0.353355 11.00000 0.03933 0.04201 = 0.03008 0.00654 0.00538 -0.00185 O2 5 0.744340 0.541024 0.427615 11.00000 0.04992 0.04305 = 0.04040 0.00866 0.00132 0.00209 O3 5 0.651205 0.522284 0.499349 11.00000 0.04884 0.04202 = 0.03280 0.00946 -0.00063 -0.00316 O4 5 0.603910 0.601236 0.422000 11.00000 0.04047 0.04126 = 0.03537 0.01275 0.00855 -0.00122 O5 5 0.610970 0.537657 0.326350 11.00000 0.03805 0.03707 = 0.03163 0.01212 0.00498 0.00193 O6 5 0.695491 0.520342 0.244805 11.00000 0.04185 0.04505 = 0.03166 0.01146 0.00131 -0.00229 O7 5 0.566155 0.588717 0.223321 11.00000 0.04458 0.04291 = 0.03271 0.00941 -0.00178 -0.00153 O8 5 0.719792 0.632950 0.240357 11.00000 0.04484 0.04454 = 0.03324 0.01053 0.00717 -0.01086 O9 5 0.617403 0.652639 0.328415 11.00000 0.04217 0.04106 = 0.03726 0.00688 0.00942 0.00001 O10 5 0.746206 0.724304 0.387796 11.00000 0.05287 0.04532 = 0.03534 0.00825 0.00645 -0.00913 O11 5 0.619465 0.766403 0.751895 11.00000 0.04697 0.03971 = 0.04713 0.01558 0.00988 0.00736 O12 5 0.770632 0.766236 0.709449 11.00000 0.04754 0.03105 = 0.07611 -0.00126 0.02789 0.01701 O13 5 0.757486 0.831976 0.815985 11.00000 0.04819 0.03803 = 0.05540 0.00864 0.01031 0.00768 O14 5 0.766332 0.889513 0.715727 11.00000 0.05033 0.03875 = 0.06029 0.01134 0.01477 0.01451 O15 5 0.638526 0.831758 0.673169 11.00000 0.05508 0.04391 = 0.05578 0.01377 0.01415 0.00506 O16 5 0.646990 0.890131 0.784616 11.00000 0.04899 0.03880 = 0.05524 0.01206 0.01084 0.00723 O17 5 0.574329 0.979944 0.807226 11.00000 0.04768 0.03899 = 0.06071 0.00842 0.01192 0.01008 O18 5 0.273616 0.924598 0.769334 11.00000 0.05150 0.03690 = 0.04978 0.01545 0.00890 0.00448 O19 5 0.279329 0.860493 0.858000 11.00000 0.04764 0.04374 = 0.05060 0.01540 0.00506 0.00520 O20 5 0.111954 0.749749 0.670930 11.00000 0.05033 0.04414 = 0.06041 0.00736 0.01143 0.00258 O21 5 0.640710 1.064639 0.770519 11.00000 0.05289 0.04320 = 0.06046 0.01618 0.00954 0.01305 O22 5 0.267466 1.055168 0.644073 11.00000 0.04789 0.03908 = 0.04786 0.01420 0.00846 -0.00081 O23 5 0.247916 1.032904 0.749067 11.00000 0.04757 0.03823 = 0.05313 0.01570 0.01318 0.00303 O24 5 0.295719 1.020737 0.859432 11.00000 0.05528 0.04148 = 0.05443 0.00847 0.00894 0.00744 O25 5 0.227881 0.594225 0.414082 11.00000 0.04239 0.03699 = 0.04866 0.01255 0.00995 0.00478 O26 5 0.271858 0.403785 0.417771 11.00000 0.04570 0.03899 = 0.05193 0.00938 0.00307 0.00951 O27 5 0.112571 0.402232 0.426234 11.00000 0.05099 0.03959 = 0.07027 0.00882 0.01336 -0.00001 O28 5 0.476094 0.568660 0.353792 11.00000 0.03554 0.04391 = 0.04130 0.01240 0.00818 0.00481 O29 5 0.552786 0.499039 0.403104 11.00000 0.04431 0.04008 = 0.03747 0.00934 0.00667 -0.00333 O30 5 0.669868 0.435280 0.357231 11.00000 0.04932 0.04086 = 0.03720 0.00699 0.00238 0.00089 O31 5 0.141489 0.400006 0.207379 11.00000 0.05945 0.03692 = 0.05665 0.00193 -0.00585 -0.01321 O32 5 0.196732 0.515156 0.238844 11.00000 0.05341 0.04240 = 0.05323 0.01348 0.00127 -0.00067 O33 5 0.296841 0.580578 0.321831 11.00000 0.03834 0.03969 = 0.04856 0.00814 0.00645 0.00467 O34 5 0.831121 0.928858 0.815008 11.00000 0.05126 0.04188 = 0.06407 0.01185 0.01639 0.01083 O35 5 0.265343 0.739746 0.647905 11.00000 0.05295 0.04238 = 0.04852 0.01328 0.00334 0.00829 O36 5 0.880377 0.578369 0.402742 11.00000 0.04051 0.06064 = 0.04036 0.00458 -0.00393 -0.00547 O37 5 0.293829 0.427716 0.261861 11.00000 0.04034 0.04038 = 0.05236 0.00128 0.00386 0.00398 O38 5 0.160227 0.405470 0.323567 11.00000 0.04337 0.04111 = 0.05583 0.00717 0.00834 0.00252 O39 5 0.087272 0.506407 0.389893 11.00000 0.04186 0.04142 = 0.05416 0.01321 0.00840 0.00401 O40 5 0.206069 0.503334 0.464766 11.00000 0.04181 0.03935 = 0.04806 0.00554 0.00763 0.00666 O41 5 0.108685 0.579500 0.327685 11.00000 0.04151 0.04130 = 0.05437 0.01336 0.00900 0.00135 O42 5 0.199104 0.662551 0.322548 11.00000 0.04874 0.04328 = 0.05417 0.00884 0.01191 -0.00189 O43 5 0.269831 0.616998 0.221555 11.00000 0.04589 0.04433 = 0.05013 0.00759 0.00249 0.00338 O44 5 0.061093 0.546817 0.506676 11.00000 0.05684 0.06101 = 0.07052 0.00791 0.02688 0.00053 O45 5 0.713518 0.979019 0.879548 11.00000 0.05219 0.03636 = 0.06085 0.01053 0.00939 0.01321 O46 5 0.772178 1.081259 0.856473 11.00000 0.05748 0.04371 = 0.06330 -0.00105 -0.00679 0.01274 O47 5 0.747469 0.991331 0.764093 11.00000 0.04790 0.04066 = 0.05955 0.01323 0.01525 0.01081 O48 5 0.606181 0.945061 0.706583 11.00000 0.04982 0.03917 = 0.05860 0.01518 0.00668 0.00943 O49 5 0.595048 1.042731 0.653514 11.00000 0.06519 0.04879 = 0.06463 0.01937 -0.00801 0.01101 O50 5 0.752424 1.077687 0.690980 11.00000 0.05881 0.04304 = 0.06985 0.01262 0.01099 0.00375 O51 5 0.591452 0.892327 0.589045 11.00000 0.06813 0.05095 = 0.05680 0.02210 0.00698 0.00098 O52 5 0.498320 0.892544 0.748145 11.00000 0.04741 0.04175 = 0.05536 0.00644 0.00497 0.00667 O53 5 0.243478 0.938802 0.667165 11.00000 0.04917 0.03808 = 0.05105 0.01469 0.00512 0.00512 O54 5 0.387007 0.947269 0.712571 11.00000 0.03913 0.03683 = 0.05184 0.01150 0.00884 0.00497 O55 5 0.309767 0.851811 0.686751 11.00000 0.04457 0.03638 = 0.04566 0.01228 0.01036 0.00749 O56 5 0.241225 0.800769 0.757064 11.00000 0.05067 0.04112 = 0.05104 0.01350 0.00893 0.00261 O57 5 0.740957 0.410559 0.252642 11.00000 0.04792 0.05801 = 0.06327 0.00108 0.00995 0.01102 O58 5 0.584310 0.431879 0.251597 11.00000 0.04116 0.03980 = 0.03400 0.00405 0.00301 -0.00320 O59 5 0.630713 0.634651 0.542800 11.00000 0.08156 0.05213 = 0.05523 0.01010 0.01382 -0.01046 O60 5 0.617373 1.075520 0.885034 11.00000 0.05069 0.04578 = 0.06303 0.00401 0.01220 0.00864 O61 5 0.077620 0.878760 0.534456 11.00000 0.05360 0.04579 = 0.05464 0.01477 0.00020 0.00214 O62 5 0.132953 0.977037 0.609520 11.00000 0.05053 0.04045 = 0.05032 0.01180 0.00183 0.00371 O63 5 0.143100 1.053966 0.835881 11.00000 0.05897 0.05074 = 0.06399 0.01117 0.01145 0.00582 O64 5 0.363574 0.547891 0.409639 11.00000 0.04304 0.04155 = 0.04406 0.01210 0.00798 -0.00063 O65 5 0.190610 0.714613 0.431922 11.00000 0.06092 0.04600 = 0.05198 0.00544 0.01314 0.00356 O66 5 0.816421 0.898161 0.920196 11.00000 0.05253 0.04958 = 0.06692 0.00677 0.01216 -0.00046 O67 5 0.651681 0.874008 0.896700 11.00000 0.04881 0.04175 = 0.05156 0.02639 0.00547 0.01073 O68 5 0.884788 0.965560 0.735629 11.00000 0.04732 0.04223 = 0.07335 0.00990 0.02048 0.01110 O69 5 0.722164 0.967023 0.648319 11.00000 0.05896 0.04065 = 0.06250 0.01232 0.01517 0.00898 O70 5 0.058916 0.900015 0.648849 11.00000 0.05340 0.04522 = 0.06286 0.01480 -0.00136 -0.00106 O71 5 0.136849 0.865444 0.727233 11.00000 0.05244 0.04628 = 0.05911 0.01395 0.00568 0.00007 O72 5 0.000656 0.906460 0.741522 11.00000 0.03770 0.05775 = 0.08150 0.02230 0.00968 0.00545 O73 5 0.163320 0.939214 0.834784 11.00000 0.05511 0.04346 = 0.05573 0.01595 0.01822 0.00197 O74 5 0.118537 1.073367 0.685334 11.00000 0.05135 0.04692 = 0.06441 0.01824 0.00393 0.01243 O75 5 0.234810 0.900878 0.549075 11.00000 0.05256 0.04314 = 0.05021 0.01078 0.00602 0.00401 O76 5 0.178179 0.826322 0.610058 11.00000 0.05463 0.04359 = 0.05337 0.01190 -0.00191 0.00072 O77 5 0.116598 0.972191 0.729696 11.00000 0.04924 0.04090 = 0.05524 0.01839 0.00898 0.00322 O78 5 0.047094 0.693844 0.362081 11.00000 0.04328 0.04287 = 0.07860 0.01696 0.00280 0.01818 O79 5 0.085194 0.624578 0.438269 11.00000 0.04025 0.04446 = 0.06081 0.01173 0.01451 0.00553 O80 5 0.072413 0.477486 0.282068 11.00000 0.04852 0.04528 = 0.06048 0.00781 0.00415 0.00083 O81 5 0.235988 0.496738 0.353604 11.00000 0.03960 0.04225 = 0.05027 0.01006 0.00716 -0.00377 O82 5 0.605326 0.720619 0.432955 11.00000 0.05957 0.04349 = 0.05010 0.00430 0.01701 0.00460 O83 5 0.737324 0.656000 0.465725 11.00000 0.05433 0.04915 = 0.03389 0.00709 0.00369 -0.00369 O84 5 0.789723 0.503372 0.331826 11.00000 0.03884 0.04883 = 0.04319 0.00897 -0.00218 0.00549 O85 5 0.758786 0.437126 0.462603 11.00000 0.05283 0.05360 = 0.04262 0.01336 -0.00252 0.00618 O86 5 0.204322 0.608085 0.528153 11.00000 0.04931 0.04386 = 0.04984 0.00783 0.01535 0.00173 O87 5 -0.033681 0.535699 0.328689 11.00000 0.02847 0.05856 = 0.07754 0.00788 -0.00137 0.00244 O88 5 0.109520 0.609970 0.218669 11.00000 0.05557 0.05533 = 0.06455 0.02471 -0.00721 0.01700 O89 5 0.121204 0.829076 0.839176 11.00000 0.05352 0.05064 = 0.06352 0.01963 0.01683 -0.00532 O90 5 0.743148 0.856547 0.595350 11.00000 0.07208 0.05353 = 0.06694 0.00866 0.01396 0.00902 O91 5 0.594742 0.409204 0.452014 11.00000 0.06117 0.04244 = 0.04430 0.01902 -0.00498 -0.00078 O92 5 0.789879 0.593245 0.546326 11.00000 0.07737 0.06352 = 0.04610 0.01855 -0.02133 -0.01171 O93 5 0.079429 0.327234 0.521920 11.00000 0.07430 0.08544 = 0.09873 0.01908 -0.00719 -0.00218 O94 5 0.169729 0.260107 0.593346 11.00000 0.03808 0.04106 = 0.03965 0.01206 -0.00982 0.00135 O95 5 0.389605 0.228680 0.608803 11.00000 0.03741 0.03659 = 0.02941 0.00375 0.00871 0.01411 O96 5 0.388531 0.341087 0.579934 11.00000 0.03153 0.04403 = 0.03459 0.00556 0.00683 0.01828 O97 5 0.254255 0.250710 0.676153 11.00000 0.03449 0.03898 = 0.02264 0.00120 0.00057 0.01484 O98 5 0.014853 0.210211 0.738571 11.00000 0.05464 0.06902 = 0.06413 0.00067 0.00452 0.00609 O99 5 0.165981 0.182416 0.782452 11.00000 0.04168 0.05332 = 0.03825 0.00085 0.00591 0.00617 O100 5 0.383418 0.165313 0.825873 11.00000 0.03052 0.03175 = 0.02480 0.00516 -0.00512 0.00903 O101 5 0.388943 0.193166 0.715290 11.00000 0.03777 0.04810 = 0.02135 0.00495 0.00891 0.01194 O102 5 0.875350 0.172852 0.800452 11.00000 0.04104 0.07523 = 0.07583 -0.00146 0.01207 0.01470 O103 5 0.548017 0.197564 0.886296 11.00000 0.03954 0.04831 = 0.03206 0.01034 0.00562 -0.00356 O104 5 0.548175 0.282416 0.990396 11.00000 0.03196 0.04853 = 0.03140 0.01789 0.01240 0.00040 O105 5 0.693460 0.344455 1.023087 11.00000 0.03346 0.03559 = 0.02729 0.01593 0.00696 0.01710 O106 5 0.861963 0.247067 1.035618 11.00000 0.04618 0.05237 = 0.03826 0.01601 0.01065 0.02010 O107 5 0.769522 0.222055 0.930788 11.00000 0.02903 0.03897 = 0.04337 0.01175 0.00475 0.01679 O108 5 0.687835 0.239819 0.849125 11.00000 0.03277 0.03200 = 0.02540 0.00558 0.00498 0.01639 O109 5 0.576346 0.355843 1.104589 11.00000 0.04880 0.03282 = 0.04544 0.02393 0.00908 0.00769 O110 5 0.574831 0.476938 1.124105 11.00000 0.03717 0.03186 = 0.04148 0.01524 0.01517 0.00923 O111 5 0.695604 0.529079 1.069754 11.00000 0.03065 0.03869 = 0.03399 0.00451 0.00375 0.00490 O112 5 0.896956 0.487003 1.135795 11.00000 0.08571 0.08656 = 0.12085 -0.01194 -0.00771 0.01549 O113 5 0.789000 0.397028 1.092596 11.00000 0.03723 0.04545 = 0.04309 0.01428 0.00618 0.01475 O114 5 0.551220 0.583719 1.099071 11.00000 0.02706 0.03455 = 0.04306 0.01888 0.01605 0.00775 O115 5 0.546482 0.654724 1.016728 11.00000 0.02647 0.03209 = 0.03672 0.01252 0.00617 0.00832 O116 5 0.690450 0.654896 0.959201 11.00000 0.02682 0.02662 = 0.03214 0.00291 0.00601 0.00181 O117 5 0.850735 0.710773 1.066862 11.00000 0.03029 0.04705 = 0.04525 0.00767 0.00393 -0.00681 O118 5 0.770913 0.616146 1.096698 11.00000 0.02907 0.04027 = 0.02930 0.00348 0.00251 0.00058 O119 5 0.566934 0.728727 0.938532 11.00000 0.03417 0.03603 = 0.03454 0.00887 0.02270 0.00737 O120 5 0.553506 0.690823 0.815212 11.00000 0.03089 0.03498 = 0.03580 0.00712 0.01255 0.00678 O121 5 0.680626 0.622677 0.773705 11.00000 0.02745 0.02728 = 0.03233 0.01009 0.00941 0.00216 O122 5 0.911869 0.641199 0.874768 11.00000 0.05964 0.08644 = 0.06463 0.00376 0.00655 0.00746 O123 5 0.782860 0.700957 0.913110 11.00000 0.02842 0.04081 = 0.03838 0.00217 0.01383 -0.00233 O124 5 0.544087 0.633641 0.697662 11.00000 0.03780 0.03723 = 0.03774 0.01520 0.00867 0.00795 O125 5 0.541770 0.524277 0.630587 11.00000 0.03262 0.03456 = 0.03216 0.00728 0.00164 0.01163 O126 5 0.686655 0.459672 0.649826 11.00000 0.03319 0.03614 = 0.02888 0.01696 0.00776 0.01008 O127 5 0.909988 0.550215 0.717801 11.00000 0.03214 0.05990 = 0.07375 -0.00227 0.00939 0.00179 O128 5 0.765733 0.606531 0.700169 11.00000 0.03231 0.03406 = 0.03975 0.01290 0.01770 -0.00112 O129 5 0.548049 0.413286 0.578993 11.00000 0.04095 0.03427 = 0.02996 0.00007 -0.00792 0.01088 O130 5 0.545438 0.307930 0.614973 11.00000 0.03442 0.03611 = 0.03591 0.00586 0.00591 0.00608 O131 5 0.690359 0.286654 0.684264 11.00000 0.03668 0.03947 = 0.02712 0.01101 0.01154 0.01183 O132 5 0.850798 0.287493 0.590067 11.00000 0.04760 0.05181 = 0.04608 0.00044 0.00785 0.02375 O133 5 0.768614 0.390383 0.604498 11.00000 0.03397 0.03943 = 0.02495 0.00971 0.01273 0.00935 O134 5 0.561339 0.208092 0.655598 11.00000 0.04963 0.03706 = 0.02873 0.00588 0.01117 0.00710 O135 5 0.548350 0.191591 0.770627 11.00000 0.03622 0.04766 = 0.02944 0.01736 0.00566 0.00020 O136 5 0.776866 0.220178 0.713636 11.00000 0.03302 0.04764 = 0.04261 0.00179 0.01654 0.01290 O137 5 0.602636 1.116432 0.478492 11.00000 0.04392 0.03294 = 0.03072 0.00157 0.00109 0.00744 O138 5 0.788013 1.079911 0.546128 11.00000 0.07409 0.07429 = 0.09586 0.00545 0.00389 0.01107 O139 5 0.697001 0.980334 0.493979 11.00000 0.04836 0.03464 = 0.04220 -0.00254 0.00162 0.00922 O140 5 0.476985 0.932708 0.482211 11.00000 0.04836 0.03720 = 0.04051 0.00529 0.00742 0.00441 O141 5 0.468855 1.053897 0.506369 11.00000 0.04623 0.03440 = 0.04116 0.00600 0.01409 0.00666 O142 5 0.609873 0.930821 0.415600 11.00000 0.04284 0.03403 = 0.03808 0.00372 0.01232 0.01312 O143 5 0.817840 0.870747 0.415419 11.00000 0.06141 0.06168 = 0.06044 -0.00376 0.00216 0.01271 O144 5 0.711368 0.821627 0.318474 11.00000 0.04348 0.03915 = 0.03772 0.00698 0.00572 0.01272 O145 5 0.495658 0.772940 0.275291 11.00000 0.05488 0.03515 = 0.03435 0.00610 0.00889 -0.00266 O146 5 0.485700 0.846293 0.384940 11.00000 0.05631 0.04233 = 0.03459 -0.00325 0.01522 0.00003 O147 5 0.622868 0.827054 0.238458 11.00000 0.04667 0.02942 = 0.02666 0.00699 0.00479 0.00435 O148 5 0.785644 0.741546 0.169981 11.00000 0.04691 0.03329 = 0.03325 0.00603 0.00821 -0.00017 O149 5 0.477919 0.782983 0.165199 11.00000 0.02974 0.02915 = 0.02603 0.00405 0.00466 -0.00452 O150 5 0.476126 0.801845 0.051292 11.00000 0.04128 0.02591 = 0.03082 0.00785 0.00805 0.00324 O151 5 0.697012 0.805391 0.096774 11.00000 0.03724 0.02729 = 0.01865 0.00285 0.00507 0.00178 O152 5 0.616695 0.879061 0.081140 11.00000 0.04694 0.02389 = 0.02901 0.00826 0.01316 0.00483 PART 2 O153 5 0.771839 0.895777 0.007780 10.50000 0.07011 0.05438 = 0.05295 -0.00262 0.01707 -0.00680 PART 0 PART 1 O154 5 0.846993 0.979062 0.079791 10.50000 0.03080 0.04834 = 0.04988 0.00387 0.00185 0.00233 PART 0 O155 5 0.483599 0.899128 0.002748 11.00000 0.04360 0.03356 = 0.04672 0.00722 -0.00069 -0.00247 O156 5 0.486064 1.009284 -0.029600 11.00000 0.04285 0.02905 = 0.03483 0.01217 0.00085 0.00675 O157 5 0.701782 0.994588 0.018720 11.00000 0.03942 0.03110 = 0.03507 0.01664 0.01585 0.00441 O158 5 0.607455 1.056845 0.056720 11.00000 0.03435 0.02999 = 0.03430 0.01317 0.01289 0.00197 O159 5 0.775930 1.137978 0.025837 11.00000 0.03649 0.05840 = 0.04069 0.01435 0.02244 0.00913 O160 5 0.462942 1.116532 0.037634 11.00000 0.03239 0.03763 = 0.03168 0.00697 0.00615 0.00948 O161 5 0.460576 1.229285 0.104922 11.00000 0.01706 0.02999 = 0.03798 0.01742 0.00963 0.01564 O162 5 0.683041 1.204875 0.110988 11.00000 0.01964 0.03401 = 0.03227 0.01386 0.01672 0.00662 O163 5 0.596546 1.214292 0.183793 11.00000 0.02729 0.02504 = 0.03297 0.01336 0.01133 0.00818 O164 5 0.765761 1.297212 0.215650 11.00000 0.08093 0.07002 = 0.09238 -0.00334 0.02260 0.00306 O165 5 0.458370 1.266873 0.226478 11.00000 0.02932 0.03871 = 0.03193 0.02106 0.01053 0.01593 O166 5 0.469843 1.304621 0.346909 11.00000 0.03448 0.03170 = 0.03826 0.00874 0.02037 0.00739 O167 5 0.686606 1.290751 0.323883 11.00000 0.03425 0.04007 = 0.04728 0.00428 0.01540 -0.00287 O168 5 0.601977 1.239158 0.373312 11.00000 0.03660 0.03154 = 0.03508 0.00164 0.00857 0.00453 O169 5 0.772175 1.297666 0.482017 11.00000 0.04853 0.05605 = 0.05947 0.01326 0.01904 0.00588 O170 5 0.459007 1.245564 0.434662 11.00000 0.02989 0.03832 = 0.03305 0.00466 0.00424 0.00508 O171 5 0.461332 1.169998 0.512662 11.00000 0.04226 0.03737 = 0.02413 0.00306 0.01203 0.01038 O172 5 0.682846 1.200535 0.509388 11.00000 0.04026 0.04300 = 0.03590 -0.00245 0.01040 0.00259 O173 5 -0.054242 0.840020 0.317688 11.00000 0.05381 0.03380 = 0.05796 0.00379 0.01085 0.00884 O174 5 0.178646 0.809333 0.246409 11.00000 0.04303 0.02783 = 0.03954 0.00837 0.00548 0.00215 O175 5 0.323265 0.805796 0.326397 11.00000 0.04604 0.03305 = 0.03975 0.00324 0.00696 0.00130 O176 5 0.319850 0.877391 0.433932 11.00000 0.05209 0.04285 = 0.04348 0.00270 0.00629 0.00643 O177 5 0.098806 0.850676 0.384674 11.00000 0.04765 0.03054 = 0.04504 0.01346 0.01798 0.00465 O178 5 0.177301 0.936661 0.404646 11.00000 0.05396 0.02764 = 0.04076 0.00555 0.00848 0.00206 O179 5 -0.013445 0.960309 0.453691 11.00000 0.06360 0.04531 = 0.06091 0.00843 0.00545 -0.00119 O180 5 0.304112 0.994235 0.487171 11.00000 0.05894 0.03624 = 0.05513 0.00598 -0.00209 0.00605 O181 5 0.285735 1.113148 0.523907 11.00000 0.05875 0.03393 = 0.04529 -0.00052 0.00655 0.00844 O182 5 0.074729 1.065318 0.463221 11.00000 0.05860 0.03381 = 0.04941 0.00816 0.01281 0.00587 O183 5 0.170502 1.123723 0.432973 11.00000 0.05183 0.02652 = 0.03973 0.00381 0.02017 0.00585 O184 5 -0.008504 1.213158 0.462291 11.00000 0.07188 0.06470 = 0.08810 0.02247 0.06144 0.00435 O185 5 0.302534 1.201625 0.454358 11.00000 0.04150 0.04020 = 0.03110 0.00892 -0.00361 0.00575 O186 5 0.296950 1.286495 0.381700 11.00000 0.03638 0.03674 = 0.03188 -0.00030 0.01163 -0.00368 O187 5 0.078153 1.245312 0.377099 11.00000 0.03221 0.03294 = 0.04430 0.01642 0.01441 0.01083 O188 5 0.169106 1.230311 0.306660 11.00000 0.02247 0.02460 = 0.03369 0.01152 0.00590 0.00055 O189 5 -0.030981 1.269328 0.243098 11.00000 0.05124 0.07467 = 0.07325 0.01334 0.00762 0.01411 O190 5 0.080048 1.238462 0.160969 11.00000 0.01723 0.04487 = 0.03352 0.01647 0.00833 0.00685 O191 5 0.172688 1.177173 0.117829 11.00000 0.02258 0.02974 = 0.03793 0.00820 0.00975 0.01112 O192 5 0.294624 1.259949 0.140237 11.00000 0.01721 0.03030 = 0.03615 0.00990 0.01399 0.00684 O193 5 0.303091 1.279653 0.261480 11.00000 0.01876 0.03573 = 0.03412 0.01001 0.01144 0.00084 O194 5 0.002926 1.182912 0.011319 11.00000 0.03669 0.04995 = 0.06717 0.02535 0.01593 0.02776 O195 5 0.084806 1.078836 -0.013906 11.00000 0.02348 0.02972 = 0.04312 0.01050 0.00509 0.01262 O196 5 0.168208 1.007320 0.015740 11.00000 0.02920 0.02675 = 0.03790 0.00985 0.00897 0.00331 O197 5 0.306112 1.054503 -0.023943 11.00000 0.02635 0.03394 = 0.03865 0.00753 0.01163 0.00526 O198 5 0.311024 1.157275 0.056858 11.00000 0.01940 0.02413 = 0.04459 0.01341 0.00703 0.00507 O199 5 -0.004676 0.921465 -0.068210 11.00000 0.07662 0.07896 = 0.10515 0.02233 -0.03690 -0.00687 O200 5 0.087638 0.859246 -0.000546 11.00000 0.03164 0.03573 = 0.05145 0.01893 0.00421 -0.00507 O201 5 0.182276 0.844713 0.075305 11.00000 0.03166 0.02368 = 0.03229 0.01166 0.01116 0.00195 O202 5 0.305796 0.829876 0.000262 11.00000 0.03493 0.02339 = 0.04293 0.00730 0.01536 0.00300 O203 5 0.304191 0.941469 -0.020243 11.00000 0.03813 0.02498 = 0.04818 0.00803 0.02273 0.00066 O204 5 0.009921 0.748728 0.054352 11.00000 0.04858 0.04654 = 0.03744 0.00745 -0.00729 -0.01134 O205 5 0.097332 0.758953 0.170080 11.00000 0.04508 0.03428 = 0.03933 0.00996 0.01065 0.00167 O206 5 0.315256 0.747929 0.214970 11.00000 0.05447 0.03665 = 0.03868 0.00998 0.00931 0.01485 O207 5 0.319349 0.787105 0.107684 11.00000 0.02882 0.05182 = 0.02859 0.00309 0.00884 0.01447 O208 5 0.081938 0.187029 0.916040 11.00000 0.05088 0.04991 = 0.06352 0.00403 0.01444 -0.01465 O209 5 0.169547 0.285424 0.993990 11.00000 0.03609 0.02694 = 0.02192 -0.00306 0.00215 -0.00967 O210 5 0.248637 0.367946 1.010153 11.00000 0.03016 0.02162 = 0.02769 0.00758 0.00543 -0.00043 O211 5 0.389521 0.312608 1.041915 11.00000 0.03402 0.03110 = 0.02560 0.00899 0.00268 -0.00218 O212 5 0.395591 0.238958 0.935003 11.00000 0.03154 0.03926 = 0.03093 0.00363 0.00205 0.00280 O213 5 0.251771 0.235329 0.856230 11.00000 0.03435 0.02998 = 0.02764 0.00549 0.00669 -0.00074 PART 2 O214 5 0.062890 0.408495 1.080799 10.50000 0.04376 0.05180 = 0.05705 -0.00351 -0.00253 -0.02071 PART 0 PART 1 O215 5 0.030909 0.444745 0.977599 10.50000 0.04931 0.04551 = 0.06038 -0.01392 -0.00052 -0.01248 PART 0 O216 5 0.156904 0.504269 1.067837 11.00000 0.03170 0.02091 = 0.05389 0.00549 0.01294 0.00358 O217 5 0.251924 0.555661 1.030135 11.00000 0.03278 0.02214 = 0.03171 0.00411 0.00989 0.00580 O218 5 0.372176 0.546964 1.118074 11.00000 0.03287 0.02825 = 0.03192 0.00956 0.00375 -0.00368 O219 5 0.375985 0.425447 1.095675 11.00000 0.04272 0.02372 = 0.03569 0.00620 -0.00323 0.00461 O220 5 0.088884 0.647907 1.061564 11.00000 0.03594 0.05143 = 0.03688 0.01064 0.00941 0.00029 O221 5 0.175856 0.679348 0.970453 11.00000 0.03375 0.02735 = 0.03557 0.01738 0.01120 0.01153 O222 5 0.399455 0.707365 0.969561 11.00000 0.03451 0.02997 = 0.04254 0.00896 0.01447 0.00367 O223 5 0.394062 0.625909 1.045532 11.00000 0.02589 0.03163 = 0.03326 0.00563 0.00954 -0.00012 O224 5 0.259774 0.652696 0.897907 11.00000 0.03033 0.02683 = 0.03723 0.01365 0.01002 0.01253 O225 5 0.078013 0.702946 0.841868 11.00000 0.05647 0.05205 = 0.06927 0.01529 0.00393 0.01021 O226 5 0.168281 0.650757 0.750686 11.00000 0.03434 0.03733 = 0.04610 0.01097 0.01412 0.00999 O227 5 0.387185 0.663365 0.726789 11.00000 0.03804 0.03562 = 0.03840 0.01290 0.01215 0.00285 O228 5 0.393294 0.695508 0.851223 11.00000 0.03331 0.03778 = 0.03653 0.01078 0.00408 0.00229 O229 5 0.259745 0.583611 0.712869 11.00000 0.03351 0.03505 = 0.03976 0.01194 0.00945 0.00605 PART 2 O230 5 0.070477 0.574414 0.633143 10.50000 0.03777 0.03682 = 0.04997 0.00772 -0.00070 0.01436 PART 0 PART 1 O231 5 0.026967 0.491399 0.661793 10.50000 0.04395 0.05632 = 0.06076 -0.00064 0.01114 0.00295 PART 0 O232 5 0.161281 0.472902 0.593964 11.00000 0.03906 0.03844 = 0.05260 0.01022 0.00164 0.00943 O233 5 0.254281 0.405905 0.611632 11.00000 0.03487 0.03453 = 0.03509 0.00366 0.00290 0.00690 O234 5 0.377332 0.457352 0.562296 11.00000 0.03858 0.03582 = 0.04170 0.00909 0.01021 0.00573 O235 5 0.383792 0.565294 0.642938 11.00000 0.02167 0.03232 = 0.04854 0.00759 0.01644 0.00244 O1W 5 0.395752 0.359927 0.188954 11.00000 0.04083 0.03381 = 0.03513 0.01186 0.01181 -0.00161 O2W 5 0.878527 0.691624 0.310031 11.00000 0.05865 0.05796 = 0.04730 0.00681 0.00047 0.00229 O3W 5 0.858882 0.560458 0.230451 11.00000 0.06727 0.07631 = 0.06223 0.00675 0.00173 -0.00167 O4W 5 0.427515 0.671930 0.156793 11.00000 0.06488 0.03634 = 0.04408 0.01447 -0.01379 -0.00912 O5W 5 0.417852 0.509104 0.240277 11.00000 0.04060 0.04106 = 0.04149 0.01326 -0.00328 -0.00274 O6W 5 0.426908 0.415442 0.356337 11.00000 0.03479 0.03719 = 0.04991 0.01408 0.00113 0.00635 O7W 5 0.445746 0.368796 0.481267 11.00000 0.06011 0.05566 = 0.03752 -0.00040 0.00396 0.02185 O8W 5 0.472272 0.540072 0.514970 11.00000 0.05040 0.04626 = 0.04504 0.01232 0.00649 -0.00036 O9W 5 0.379210 0.664595 0.592614 11.00000 0.05010 0.04304 = 0.05024 0.01231 0.01077 0.00529 O10W 5 0.564169 0.725377 0.609358 11.00000 0.05595 0.04584 = 0.05190 0.00890 0.00518 0.00599 O11W 5 0.427004 0.962094 0.604261 11.00000 0.05819 0.04705 = 0.05102 0.01302 0.00941 0.00274 O12W 5 0.459977 1.110487 0.641629 11.00000 0.04284 0.04311 = 0.04634 0.00799 0.01491 0.00004 O13W 5 0.427020 0.930828 0.856514 11.00000 0.05282 0.04112 = 0.05234 0.01309 0.01059 0.00222 O14W 5 0.452282 1.065435 0.780007 11.00000 0.04455 0.04853 = 0.05950 0.01292 0.00013 0.02035 O15W 5 0.449027 1.117944 0.922946 11.00000 0.06141 0.03991 = 0.04593 0.01611 0.00283 0.01325 O16W 5 0.485748 0.812537 0.892083 11.00000 0.05584 0.03689 = 0.05456 0.00909 -0.01310 0.00683 O17W 5 0.447557 0.806652 0.644661 11.00000 0.05544 0.04844 = 0.05622 0.00961 0.00938 0.00304 O18W 5 0.442036 0.676858 0.468185 11.00000 0.05492 0.05064 = 0.04872 0.00542 0.01231 -0.00031 O19W 5 0.494732 0.811092 0.505889 11.00000 0.06341 0.05316 = 0.05704 0.01372 0.01062 0.00020 O20W 5 0.306474 0.776322 0.526167 11.00000 0.05502 0.05389 = 0.05227 0.00793 0.00930 0.00759 O21W 5 0.453656 0.671169 0.292401 11.00000 0.04308 0.03456 = 0.03474 0.00739 -0.00197 0.00055 O22W 5 0.430813 0.791921 0.769815 11.00000 0.04688 0.04672 = 0.05126 0.01242 0.00706 0.00040 O23W 5 0.352571 0.708449 0.373003 11.00000 0.04591 0.04185 = 0.04781 0.00996 0.00838 0.00051 O24W 5 0.973130 0.673323 0.189958 11.00000 0.07450 0.08031 = 0.09139 0.00357 0.01640 -0.02248 O25W 5 -0.035238 0.070998 0.729199 11.00000 0.06869 0.07799 = 0.08980 0.00825 0.00864 0.00402 O26W 5 0.029205 0.096779 0.877767 11.00000 0.05353 0.06085 = 0.08114 0.02023 -0.00046 0.00621 AFIX 6 O27W 5 0.055860 0.492081 0.156748 11.00000 0.05519 0.06161 = 0.07169 0.00783 -0.00321 0.00228 H27A 2 0.024013 0.461474 0.151680 11.00000 -1.50000 H27B 2 0.028450 0.518488 0.176255 11.00000 -1.50000 AFIX 0 O28W 5 0.941492 0.450939 0.425285 11.00000 0.06269 0.07749 = 0.08342 0.02990 0.00147 -0.00454 O29W 5 0.914487 0.414586 0.557583 11.00000 0.07027 0.09059 = 0.08388 0.00788 0.01256 0.01048 O30W 5 0.952440 0.780551 0.430723 11.00000 0.06381 0.07428 = 0.06094 0.00685 -0.00140 0.01385 O31W 5 -0.031130 0.650677 0.700611 11.00000 0.07854 0.06757 = 0.09659 0.00298 0.00137 -0.01593 O32W 5 0.946163 0.729184 0.572749 11.00000 0.07048 0.06288 = 0.05909 0.00810 0.01434 0.01647 P1 6 0.807307 0.942546 0.757221 11.00000 0.02775 0.02764 = 0.06913 0.01843 0.01356 0.00850 P2 6 0.581853 0.926920 0.759762 11.00000 0.02392 0.03431 = 0.05764 0.01955 0.00847 0.01109 P3 6 0.302409 0.914948 0.708825 11.00000 0.02351 0.02981 = 0.01979 0.00588 0.00183 0.00358 P4 6 0.075679 0.913600 0.712110 11.00000 0.02345 0.03732 = 0.07080 0.02613 0.01424 0.00573 P5 6 0.790181 0.556245 0.377611 11.00000 0.01961 0.04999 = 0.03332 0.01085 -0.00774 -0.00207 P6 6 0.561501 0.552055 0.377420 11.00000 0.01766 0.03070 = 0.02414 0.01252 0.00827 0.00188 P7 6 0.281514 0.555691 0.376151 11.00000 0.01572 0.02371 = 0.04216 0.00415 0.00583 0.00160 P8 6 0.057593 0.525231 0.332011 11.00000 0.01232 0.03240 = 0.07773 0.01294 0.00452 0.00243 HKLF 4 REM 1 in P1 REM R1 = 0.0671 for 62546 Fo > 4sig(Fo) and 0.0680 for all 63722 data REM 4334 parameters refined using 15525 restraints END WGHT 0.1240 43.9620 REM Highest difference peak 2.521, deepest hole -1.051, 1-sigma level 0.159 Q1 1 0.6810 0.8979 0.8532 11.00000 0.05 2.52 Q2 1 0.1504 0.7987 0.6950 11.00000 0.05 2.46 Q3 1 0.7510 0.8104 0.7285 11.00000 0.05 2.16 Q4 1 0.8279 0.3625 0.3665 11.00000 0.05 1.75 Q5 1 0.7294 0.9162 0.6466 11.00000 0.05 1.73 Q6 1 -0.0065 0.9615 0.8388 11.00000 0.05 1.71 Q7 1 0.0057 0.3915 0.4795 11.00000 0.05 1.60 Q8 1 0.6892 0.4430 0.4102 11.00000 0.05 1.57 Q9 1 0.1849 1.0286 0.8265 11.00000 0.05 1.56 Q10 1 0.8561 0.6901 0.6319 11.00000 0.05 1.55 Q11 1 0.0929 0.5624 0.4694 11.00000 0.05 1.44 Q12 1 -0.0461 0.7929 0.7477 11.00000 0.05 1.41 Q13 1 0.9796 0.3297 0.4394 11.00000 0.05 1.34 Q14 1 0.7494 0.5796 0.4963 11.00000 0.05 1.34 Q15 1 0.8464 0.7528 0.3019 11.00000 0.05 1.30 Q16 1 0.7168 0.6896 0.4171 11.00000 0.05 1.30 Q17 1 0.1164 0.8936 0.5997 11.00000 0.05 1.25 Q18 1 0.6860 0.8687 0.6040 11.00000 0.05 1.24 Q19 1 0.6816 1.0090 0.6610 11.00000 0.05 1.24 Q20 1 0.1704 1.0390 0.6976 11.00000 0.05 1.23 ; _shelx_res_checksum 74125 _shelx_fab_file ; -19 -4 1 -2.8776 -0.7032 -19 -4 2 0.4664 3.8048 -19 -4 3 -5.6019 -0.2955 -19 -4 4 -1.0510 -5.1891 -19 -4 5 8.2917 -3.1161 -19 -4 6 -2.6791 4.8363 -19 -3 0 3.4398 6.0292 -19 -3 1 -1.1535 -0.8967 -19 -3 2 0.9786 -1.1612 -19 -3 3 -3.8024 -3.0642 -19 -3 4 2.9263 -2.2798 -19 -3 5 1.9485 -0.2490 -19 -3 6 -3.8323 2.6590 -19 -3 7 0.2342 -1.7587 -19 -2 -1 -0.2292 -3.2435 -19 -2 0 -3.9856 1.6237 -19 -2 1 -6.4960 -2.3794 -19 -2 2 7.2652 -0.7386 -19 -2 3 -0.7382 1.5720 -19 -2 4 2.1095 0.2221 -19 -2 5 -0.1380 1.2131 -19 -2 6 -1.3093 -3.0935 -19 -2 7 1.8072 -2.0689 -19 -1 -2 -3.6454 -1.9826 -19 -1 -1 2.8087 3.9578 -19 -1 0 1.8771 1.8100 -19 -1 1 1.1998 -2.6245 -19 -1 2 1.2652 -1.9896 -19 -1 3 -3.1335 2.3896 -19 -1 4 -2.4447 3.6224 -19 -1 5 -9.9859 5.0342 -19 -1 6 -1.6354 -3.0785 -19 -1 7 9.2316 2.4184 -19 -1 8 3.7800 5.7495 -19 0 -2 2.3541 -4.2997 -19 0 -1 2.9628 -3.8249 -19 0 0 -4.6283 2.3781 -19 0 1 -0.6106 -1.5822 -19 0 2 1.9022 -0.2746 -19 0 3 9.0591 2.7992 -19 0 4 5.7141 0.4763 -19 0 5 -2.5078 -7.4944 -19 0 6 2.7007 -11.2943 -19 0 7 1.3980 -4.7555 -19 0 8 -4.9514 4.6651 -19 1 -2 -1.0693 -1.6599 -19 1 -1 3.3404 3.3656 -19 1 0 0.8532 1.5720 -19 1 1 2.5597 -5.9429 -19 1 2 -2.9973 -1.4139 -19 1 3 -3.9869 -2.3828 -19 1 4 -1.0562 9.6914 -19 1 5 -4.3398 8.2375 -19 1 6 3.8331 2.3091 -19 1 7 7.5682 -0.5249 -19 2 -2 3.9956 -6.8095 -19 2 -1 -2.8585 -0.2654 -19 2 0 -2.2468 -3.1036 -19 2 1 -1.1419 1.7670 -19 2 2 1.0825 0.7696 -19 2 3 7.9344 -7.3300 -19 2 4 6.2192 -0.2785 -19 2 5 -11.5308 -7.5234 -19 2 6 -4.9801 -5.4517 -19 2 7 0.5449 -0.9843 -19 3 -2 3.6089 0.3597 -19 3 -1 -3.0459 1.7544 -19 3 0 0.0834 -3.0011 -19 3 1 1.0073 3.0319 -19 3 2 -3.5001 -2.0435 -19 3 3 -0.9128 -1.2759 -19 3 4 2.0085 8.1514 -19 3 5 1.3880 1.8390 -19 3 6 3.8907 2.1163 -19 3 7 4.7078 5.8287 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-9 4.0495 0.6909 18 -7 -8 -5.2640 1.8394 18 -7 -7 -2.5187 -0.4366 18 -7 -6 0.3996 -2.7997 18 -7 -5 -5.0580 -4.4096 18 -7 -4 -1.1497 -7.0754 18 -7 -3 -2.3300 -0.0254 18 -7 -2 -4.4851 2.6530 18 -7 -1 2.4759 -1.2702 18 -7 0 11.2512 -4.4321 18 -7 1 -0.0684 -1.2698 18 -7 2 -8.6618 -1.5028 18 -7 3 -3.5012 1.9221 18 -7 4 1.3894 1.6169 18 -7 5 -1.0455 -0.6895 18 -7 6 1.7887 0.0079 18 -6 -10 2.5695 1.2336 18 -6 -9 2.3572 6.7601 18 -6 -8 2.5703 4.0003 18 -6 -7 -1.0643 -2.1809 18 -6 -6 2.4441 6.4428 18 -6 -5 -3.7975 -2.2588 18 -6 -4 2.2153 -0.4016 18 -6 -3 0.9471 -4.1395 18 -6 -2 -2.9876 2.0342 18 -6 -1 1.6287 1.3677 18 -6 0 1.8421 10.7521 18 -6 1 5.9352 12.1162 18 -6 2 1.7082 -3.4020 18 -6 3 -0.6802 -6.0600 18 -6 4 0.0413 1.5651 18 -6 5 2.7323 1.6855 18 -6 6 0.6666 2.6758 18 -6 7 -0.4875 -2.0341 18 -5 -11 3.5830 2.6390 18 -5 -10 4.3444 -3.9738 18 -5 -9 -6.3777 -0.5065 18 -5 -8 -3.6925 -1.4516 18 -5 -7 -6.5131 -3.0587 18 -5 -6 -2.5184 6.7540 18 -5 -5 -12.6907 -6.2208 18 -5 -4 1.4252 -0.3578 18 -5 -3 7.3243 -4.0822 18 -5 -2 0.9624 1.3160 18 -5 -1 2.9909 -5.7006 18 -5 0 -2.3150 -2.9725 18 -5 1 -5.5905 2.3005 18 -5 2 -4.2321 -0.1131 18 -5 3 4.7963 -0.3634 18 -5 4 4.0939 0.9629 18 -5 5 -2.8350 -1.7361 18 -5 6 -1.0913 3.9112 18 -5 7 0.1505 -0.2924 18 -4 -11 -1.4671 2.5886 18 -4 -10 1.5407 3.8739 18 -4 -9 3.9550 7.6191 18 -4 -8 5.9747 -0.4850 18 -4 -7 1.4081 2.4517 18 -4 -6 -1.7115 4.4393 18 -4 -5 -1.4740 -9.1370 18 -4 -4 4.8157 -2.8842 18 -4 -3 1.9779 2.5598 18 -4 -2 2.2827 2.2804 18 -4 -1 9.3553 1.2651 18 -4 0 5.9334 -0.1376 18 -4 1 -0.1002 -2.0166 18 -4 2 -1.4356 -2.4648 18 -4 3 -0.1084 0.2816 18 -4 4 1.2652 1.1457 18 -4 5 -0.9459 -3.4607 18 -4 6 -0.5356 -0.8858 18 -4 7 -4.7623 -1.0583 18 -3 -12 6.6565 -1.0337 18 -3 -11 1.6547 0.7322 18 -3 -10 -4.5743 -4.2897 18 -3 -9 -2.4538 -0.7600 18 -3 -8 -8.1976 2.9418 18 -3 -7 -0.4369 6.5534 18 -3 -6 -7.1699 -3.3330 18 -3 -5 -2.5665 -5.1570 18 -3 -4 -0.2761 -3.8123 18 -3 -3 0.9988 -4.7585 18 -3 -2 0.1435 -2.5538 18 -3 -1 -4.1608 5.7559 18 -3 0 -3.3541 4.1396 18 -3 1 0.4566 1.7156 18 -3 2 0.5375 -0.7499 18 -3 3 -0.5421 -1.6467 18 -3 4 -0.7056 4.3189 18 -3 5 -0.7990 1.3688 18 -3 6 2.5883 -3.4013 18 -3 7 -1.3009 -2.2742 18 -2 -12 7.0349 2.1812 18 -2 -11 -0.6731 1.3926 18 -2 -10 0.3102 4.2285 18 -2 -9 9.9292 3.7880 18 -2 -8 -0.0431 0.7990 18 -2 -7 -0.9387 4.8048 18 -2 -6 -8.2819 -2.1727 18 -2 -5 0.6692 -7.2500 18 -2 -4 5.2256 -5.1932 18 -2 -3 5.6199 -1.6477 18 -2 -2 4.9715 1.7080 18 -2 -1 -1.3177 -2.8091 18 -2 0 -4.5963 -6.0291 18 -2 1 -2.9667 0.1404 18 -2 2 0.4645 0.5701 18 -2 3 2.3292 -1.9145 18 -2 4 -3.2144 3.0091 18 -2 5 -8.8581 0.3247 18 -2 6 -1.7903 3.8859 18 -2 7 8.8302 6.1150 18 -1 -12 0.5965 2.4126 18 -1 -11 2.4834 1.9259 18 -1 -10 -1.5539 -1.3954 18 -1 -9 -1.3247 -0.5742 18 -1 -8 0.6483 1.4845 18 -1 -7 -10.4714 2.1077 18 -1 -6 -7.5491 -5.9351 18 -1 -5 -1.4388 -2.6990 18 -1 -4 0.7819 7.0846 18 -1 -3 1.0288 1.5904 18 -1 -2 -0.6816 6.1545 18 -1 -1 -1.9532 5.5034 18 -1 0 4.9723 -0.7251 18 -1 1 3.9518 1.2724 18 -1 2 2.1871 -0.9445 18 -1 3 5.2814 2.2323 18 -1 4 -0.4053 8.9745 18 -1 5 -2.0575 -6.6676 18 -1 6 -2.5751 -12.7455 18 -1 7 -2.7773 2.1445 18 0 -12 5.1630 -0.7236 18 0 -11 -2.5236 4.4844 18 0 -10 -4.2354 0.6974 18 0 -9 -2.1697 4.4765 18 0 -8 4.0049 4.0791 18 0 -7 -1.3939 3.9421 18 0 -6 9.7831 -4.0622 18 0 -5 1.6729 -4.5774 18 0 -4 0.5481 -2.2532 18 0 -3 1.2410 -2.2829 18 0 -2 -5.2384 -0.7540 18 0 -1 -2.9562 -4.8925 18 0 0 1.0996 -3.7445 18 0 1 -3.9166 1.7986 18 0 2 1.1392 -0.5599 18 0 3 3.7593 5.3163 18 0 4 -6.9382 9.9072 18 0 5 0.4462 1.7379 18 0 6 4.3210 1.0384 18 0 7 9.0306 -1.6607 18 1 -13 -3.4239 -0.9382 18 1 -12 2.4124 1.7235 18 1 -11 4.7132 2.0725 18 1 -10 1.2433 1.6337 18 1 -9 1.4540 -10.3377 18 1 -8 2.2366 -10.8026 18 1 -7 -7.3228 4.1212 18 1 -6 -3.9461 3.1870 18 1 -5 2.7634 3.7640 18 1 -4 5.2616 4.2205 18 1 -3 -0.8069 1.0266 18 1 -2 -3.6407 -3.7619 18 1 -1 5.2338 -0.9446 18 1 0 4.4638 1.7529 18 1 1 2.7949 -0.4217 18 1 2 4.7826 -2.1937 18 1 3 0.8315 -1.7530 18 1 4 -2.7455 1.0074 18 1 5 -2.8153 -1.7114 18 1 6 -12.6201 -7.3461 18 1 7 -3.5679 -6.2274 18 2 -13 -1.6537 -2.0525 18 2 -12 3.6823 -3.0841 18 2 -11 -1.2985 5.7357 18 2 -10 -16.5457 6.6387 18 2 -9 -6.7171 -3.1249 18 2 -8 10.1482 8.0390 18 2 -7 6.0739 -1.3849 18 2 -6 0.4971 -12.4063 18 2 -5 -0.5954 -3.5531 18 2 -4 -5.0680 3.4344 18 2 -3 -3.9267 4.2791 18 2 -2 -1.2886 2.9854 18 2 -1 1.3961 -3.1199 18 2 0 -1.9280 -2.9994 18 2 1 -1.6567 0.5598 18 2 2 0.6382 2.1649 18 2 3 7.5183 -2.5123 18 2 4 6.6327 -0.1255 18 2 5 -4.5995 3.8341 18 2 6 -3.1635 -2.4957 18 3 -12 8.1633 0.7809 18 3 -11 4.8986 10.5506 18 3 -10 -4.5012 -3.4624 18 3 -9 -1.0630 -21.0818 18 3 -8 -1.6742 -4.3445 18 3 -7 -6.1119 4.9235 18 3 -6 2.1282 4.1178 18 3 -5 6.6482 1.3305 18 3 -4 8.3908 1.4323 18 3 -3 -1.4641 -0.0417 18 3 -2 -7.2171 -1.7916 18 3 -1 -3.9431 -3.0194 18 3 0 1.6963 0.9769 18 3 1 1.9786 -3.7018 18 3 2 -5.2972 -3.6368 18 3 3 -3.6972 -1.5167 18 3 4 2.8012 6.8994 18 3 5 -1.7782 6.6253 18 3 6 -11.1353 -3.0435 18 4 -12 1.7063 1.1599 18 4 -11 -9.0148 12.4484 18 4 -10 -19.9761 3.4198 18 4 -9 7.2617 -3.8833 18 4 -8 11.8832 3.9364 18 4 -7 -1.8510 1.0331 18 4 -6 -3.3440 -4.7352 18 4 -5 -2.4246 0.4346 18 4 -4 0.1313 2.2964 18 4 -3 -0.7943 6.7602 18 4 -2 6.4023 4.2771 18 4 -1 -2.3218 -3.9713 18 4 0 -3.0545 -4.7030 18 4 1 -0.1015 2.0015 18 4 2 1.3435 2.2578 18 4 3 2.7453 -10.7301 18 4 4 0.9165 2.6871 18 4 5 -0.5132 7.9141 18 5 -12 15.2146 8.4725 18 5 -11 -1.9976 2.1435 18 5 -10 -7.3815 -14.2518 18 5 -9 6.9061 -7.8597 18 5 -8 -1.6096 10.0974 18 5 -7 -0.5108 1.5152 18 5 -6 -3.9775 -3.3962 18 5 -5 0.5268 -2.2152 18 5 -4 12.5564 -8.2563 18 5 -3 5.9501 2.1293 18 5 -2 -6.3144 8.3716 18 5 -1 -9.8550 7.6176 18 5 0 3.2156 -0.7842 18 5 1 0.3024 -1.7244 18 5 2 -3.6793 0.4054 18 5 3 1.2819 -1.8469 18 5 4 6.6643 2.8042 18 5 5 2.2229 -2.9948 18 6 -11 -15.9168 7.4695 18 6 -10 2.0565 -3.0942 18 6 -9 7.0341 -1.5815 18 6 -8 -3.8992 4.5566 18 6 -7 -0.3521 2.7080 18 6 -6 0.4813 -1.8658 18 6 -5 1.8547 -11.9592 18 6 -4 1.4524 -2.0785 18 6 -3 3.3077 7.9537 18 6 -2 1.6042 0.8849 18 6 -1 -8.2799 -5.2879 18 6 0 -7.1672 -6.3288 18 6 1 0.8736 0.9375 18 6 2 1.8271 3.5077 18 6 3 -1.0560 -0.0689 18 6 4 3.3429 2.0046 18 7 -11 -8.7251 -5.4087 18 7 -10 0.5383 -7.5968 18 7 -9 2.9868 3.8546 18 7 -8 5.0992 -4.8106 18 7 -7 -2.5823 -5.2537 18 7 -6 -9.8555 5.1588 18 7 -5 -2.6255 1.1976 18 7 -4 5.4010 -2.9307 18 7 -3 3.2144 0.8876 18 7 -2 -0.4446 11.7891 18 7 -1 0.1814 4.6786 18 7 0 7.2225 -3.9631 18 7 1 7.6197 -4.0029 18 7 2 0.3941 -0.8821 18 7 3 -2.7602 -3.0667 18 8 -10 4.6047 -4.4755 18 8 -9 -4.8277 2.5526 18 8 -8 -0.4736 2.4375 18 8 -7 6.8878 8.0829 18 8 -6 -3.7412 -2.4938 18 8 -5 -6.5431 -9.3033 18 8 -4 1.9695 -0.6667 18 8 -3 1.2237 1.0752 18 8 -2 -1.1391 -3.6966 18 8 -1 -3.7182 -3.8077 18 8 0 -4.5920 1.3252 18 8 1 -2.1546 3.1134 18 9 -8 0.8152 -10.4918 18 9 -7 -0.3850 5.6453 18 9 -6 -3.7555 9.0131 18 9 -5 3.9038 2.6163 18 9 -4 0.6375 0.3655 18 9 -3 -0.7953 -1.6775 18 9 -2 5.1636 -3.0118 18 9 -1 2.7854 5.2752 19 -5 -4 -0.8618 1.1880 19 -5 -3 6.2619 1.5088 19 -5 -2 6.1051 6.7033 19 -5 -1 2.9768 -0.4759 19 -5 0 -1.5251 -0.3269 19 -5 1 -6.1400 -4.4175 19 -4 -6 2.2231 1.8178 19 -4 -5 -0.7689 -1.9871 19 -4 -4 2.7616 -3.8452 19 -4 -3 5.6682 1.9838 19 -4 -2 -5.2961 1.6524 19 -4 -1 -1.9026 -2.0441 19 -4 0 2.0522 3.1763 19 -4 1 -3.1338 -1.5578 19 -4 2 2.4961 -2.1807 19 -3 -7 4.7078 -5.8287 19 -3 -6 3.8907 -2.1163 19 -3 -5 1.3880 -1.8390 19 -3 -4 2.0085 -8.1514 19 -3 -3 -0.9128 1.2759 19 -3 -2 -3.5001 2.0435 19 -3 -1 1.0073 -3.0319 19 -3 0 0.0834 3.0011 19 -3 1 -3.0459 -1.7544 19 -3 2 3.6089 -0.3597 19 -2 -7 0.5449 0.9843 19 -2 -6 -4.9801 5.4517 19 -2 -5 -11.5308 7.5234 19 -2 -4 6.2192 0.2785 19 -2 -3 7.9344 7.3300 19 -2 -2 1.0825 -0.7696 19 -2 -1 -1.1419 -1.7670 19 -2 0 -2.2468 3.1036 19 -2 1 -2.8585 0.2654 19 -2 2 3.9956 6.8095 19 -1 -7 7.5682 0.5249 19 -1 -6 3.8331 -2.3091 19 -1 -5 -4.3398 -8.2375 19 -1 -4 -1.0562 -9.6914 19 -1 -3 -3.9869 2.3828 19 -1 -2 -2.9973 1.4139 19 -1 -1 2.5597 5.9429 19 -1 0 0.8532 -1.5720 19 -1 1 3.3404 -3.3656 19 -1 2 -1.0693 1.6599 19 0 -8 -4.9514 -4.6651 19 0 -7 1.3980 4.7555 19 0 -6 2.7007 11.2943 19 0 -5 -2.5078 7.4944 19 0 -4 5.7141 -0.4763 19 0 -3 9.0591 -2.7992 19 0 -2 1.9022 0.2746 19 0 -1 -0.6106 1.5822 19 0 0 -4.6283 -2.3781 19 0 1 2.9628 3.8249 19 0 2 2.3541 4.2997 19 1 -8 3.7800 -5.7495 19 1 -7 9.2316 -2.4184 19 1 -6 -1.6354 3.0785 19 1 -5 -9.9859 -5.0342 19 1 -4 -2.4447 -3.6224 19 1 -3 -3.1335 -2.3896 19 1 -2 1.2652 1.9896 19 1 -1 1.1998 2.6245 19 1 0 1.8771 -1.8100 19 1 1 2.8087 -3.9578 19 1 2 -3.6454 1.9826 19 2 -7 1.8072 2.0689 19 2 -6 -1.3093 3.0935 19 2 -5 -0.1380 -1.2131 19 2 -4 2.1095 -0.2221 19 2 -3 -0.7382 -1.5720 19 2 -2 7.2652 0.7386 19 2 -1 -6.4960 2.3794 19 2 0 -3.9856 -1.6237 19 2 1 -0.2292 3.2435 19 3 -7 0.2342 1.7587 19 3 -6 -3.8323 -2.6590 19 3 -5 1.9485 0.2490 19 3 -4 2.9263 2.2798 19 3 -3 -3.8024 3.0642 19 3 -2 0.9786 1.1612 19 3 -1 -1.1535 0.8967 19 3 0 3.4398 -6.0292 19 4 -6 -2.6791 -4.8363 19 4 -5 8.2917 3.1161 19 4 -4 -1.0510 5.1891 19 4 -3 -5.6019 0.2955 19 4 -2 0.4664 -3.8048 19 4 -1 -2.8776 0.7032 0 0 0 0.0 0.0 ; _shelx_fab_checksum 93050 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6970(8) 0.3133(5) 0.6375(5) 0.032 Uani 1 1 d . U . . . H1 H 0.702382 0.283893 0.602565 0.038 Uiso 1 1 calc R . . . . C2 C 0.7072(8) 0.2285(6) 0.6798(6) 0.038 Uani 1 1 d . U . . . H2 H 0.715802 0.212704 0.639176 0.045 Uiso 1 1 calc R . . . . C3 C 0.6337(8) 0.1979(5) 0.6943(5) 0.033 Uani 1 1 d . U . . . H3 H 0.643101 0.156064 0.689611 0.039 Uiso 1 1 calc R . . . . C4 C 0.6176(8) 0.2217(6) 0.7548(5) 0.033 Uani 1 1 d . U . . . H4 H 0.606783 0.263286 0.759059 0.040 Uiso 1 1 calc R . . . . C5 C 0.6948(8) 0.2131(6) 0.7924(5) 0.034 Uani 1 1 d . U . . . H5 H 0.702328 0.171414 0.790530 0.041 Uiso 1 1 calc R . . . . C6 C 0.7714(8) 0.2402(6) 0.7730(5) 0.036 Uani 1 1 d . U . . . H6 H 0.764369 0.282293 0.778858 0.043 Uiso 1 1 calc R . . . . C7 C 0.6971(8) 0.2057(6) 0.8932(5) 0.034 Uani 1 1 d . U . . . H7 H 0.700476 0.164826 0.874536 0.041 Uiso 1 1 calc R . . . . C8 C 0.6199(8) 0.2121(5) 0.9238(5) 0.033 Uani 1 1 d . U . . . H8 H 0.622678 0.185666 0.951622 0.040 Uiso 1 1 calc R . . . . C9 C 0.6181(7) 0.2730(5) 0.9574(5) 0.031 Uani 1 1 d . U . . . H9 H 0.614976 0.299483 0.929547 0.037 Uiso 1 1 calc R . . . . C10 C 0.6963(7) 0.2868(5) 0.9953(5) 0.032 Uani 1 1 d . U . . . H10 H 0.699370 0.261796 1.024544 0.038 Uiso 1 1 calc R . . . . C11 C 0.7717(7) 0.2786(5) 0.9625(5) 0.032 Uani 1 1 d . U . . . H11 H 0.769458 0.305514 0.935114 0.038 Uiso 1 1 calc R . . . . C12 C 0.8538(8) 0.2879(5) 0.9981(5) 0.033 Uani 1 1 d . U . . . H12A H 0.898870 0.283606 0.972926 0.040 Uiso 1 1 calc R . . . . H12B H 0.858500 0.327080 1.021083 0.040 Uiso 1 1 calc R . . . . C13 C 0.6115(7) 0.3464(5) 0.6294(5) 0.031 Uani 1 1 d . U . . . H13 H 0.603680 0.372778 0.665973 0.038 Uiso 1 1 calc R . . . . C14 C 0.6202(7) 0.3808(5) 0.5836(5) 0.032 Uani 1 1 d . U . . . H14 H 0.625923 0.354857 0.546386 0.039 Uiso 1 1 calc R . . . . C15 C 0.8527(8) 0.3254(6) 0.6476(6) 0.037 Uani 1 1 d . U . . . H15A H 0.899779 0.353538 0.653867 0.045 Uiso 1 1 calc R . . . . H15B H 0.858099 0.302549 0.678140 0.045 Uiso 1 1 calc R . . . . C16 C 0.7690(8) 0.3560(6) 0.6474(5) 0.034 Uani 1 1 d . U . . . H16 H 0.767098 0.381633 0.685342 0.041 Uiso 1 1 calc R . . . . C17 C 0.6943(7) 0.4219(5) 0.6001(5) 0.030 Uani 1 1 d . U . . . H17 H 0.698030 0.444161 0.568947 0.036 Uiso 1 1 calc R . . . . C18 C 0.6917(7) 0.5197(5) 0.6516(5) 0.028 Uani 1 1 d . U . . . H18 H 0.699664 0.527711 0.612994 0.033 Uiso 1 1 calc R . . . . C19 C 0.6113(7) 0.5437(5) 0.6711(5) 0.028 Uani 1 1 d . U . . . H19 H 0.602142 0.532536 0.708288 0.033 Uiso 1 1 calc R . . . . C20 C 0.6158(7) 0.6080(5) 0.6791(5) 0.028 Uani 1 1 d . U . . . H20 H 0.622160 0.617560 0.640846 0.033 Uiso 1 1 calc R . . . . C21 C 0.6932(7) 0.6327(5) 0.7185(5) 0.027 Uani 1 1 d . U . . . H21 H 0.698696 0.674665 0.719742 0.033 Uiso 1 1 calc R . . . . C22 C 0.7622(7) 0.5472(5) 0.6950(5) 0.030 Uani 1 1 d . U . . . H22 H 0.755703 0.536973 0.732980 0.036 Uiso 1 1 calc R . . . . C23 C 0.6967(7) 0.6687(5) 0.8219(5) 0.030 Uani 1 1 d . U . . . H23 H 0.710445 0.704261 0.807821 0.036 Uiso 1 1 calc R . . . . C24 C 0.6205(7) 0.6775(5) 0.8521(5) 0.028 Uani 1 1 d . U . . . H24 H 0.605570 0.641107 0.864338 0.034 Uiso 1 1 calc R . . . . C25 C 0.6386(7) 0.7232(5) 0.9049(5) 0.029 Uani 1 1 d . U . . . H25 H 0.651824 0.760441 0.893830 0.035 Uiso 1 1 calc R . . . . C26 C 0.7118(7) 0.7067(5) 0.9432(5) 0.032 Uani 1 1 d . U . . . H26 H 0.723193 0.737047 0.978203 0.038 Uiso 1 1 calc R . . . . C27 C 0.7687(7) 0.6563(6) 0.8619(5) 0.034 Uani 1 1 d . U . . . H27 H 0.757103 0.619048 0.873524 0.040 Uiso 1 1 calc R . . . . C28 C 0.8501(8) 0.6533(6) 0.8346(6) 0.038 Uani 1 1 d . U . . . H28A H 0.845581 0.622984 0.799876 0.045 Uiso 1 1 calc R . . . . H28B H 0.863313 0.690095 0.823534 0.045 Uiso 1 1 calc R . . . . C29 C 0.1724(7) 0.7968(5) 0.1030(5) 0.030 Uani 1 1 d . U . . . H29 H 0.165798 0.760713 0.073770 0.036 Uiso 1 1 calc R . . . . C30 C 0.1595(7) 0.8334(5) 0.0141(5) 0.032 Uani 1 1 d . U . . . H30 H 0.152740 0.791316 -0.000305 0.038 Uiso 1 1 calc R . . . . C31 C 0.2289(8) 0.8573(5) -0.0123(5) 0.032 Uani 1 1 d . U . . . H31 H 0.214693 0.848835 -0.054669 0.038 Uiso 1 1 calc R . . . . C32 C 0.2427(7) 0.9218(5) 0.0063(6) 0.032 Uani 1 1 d . U . . . H32 H 0.257872 0.931172 0.048573 0.038 Uiso 1 1 calc R . . . . C33 C 0.1600(7) 0.9483(5) -0.0081(6) 0.032 Uani 1 1 d . U . . . H33 H 0.146795 0.942639 -0.050494 0.039 Uiso 1 1 calc R . . . . C34 C 0.0911(8) 0.9207(6) 0.0182(6) 0.037 Uani 1 1 d . U . . . H34 H 0.097785 0.931555 0.060802 0.045 Uiso 1 1 calc R . . . . C35 C 0.1584(7) 1.0454(5) -0.0230(5) 0.032 Uani 1 1 d . U . . . H35 H 0.153334 1.023256 -0.063098 0.038 Uiso 1 1 calc R . . . . C36 C 0.2330(7) 1.0858(5) -0.0133(5) 0.029 Uani 1 1 d . U . . . H36 H 0.225857 1.112949 -0.040268 0.035 Uiso 1 1 calc R . . . . C37 C 0.2416(7) 1.1192(5) 0.0469(5) 0.029 Uani 1 1 d . U . . . H37 H 0.249227 1.091793 0.073660 0.035 Uiso 1 1 calc R . . . . C38 C 0.1665(7) 1.1516(5) 0.0595(5) 0.030 Uani 1 1 d . U . . . H38 H 0.161288 1.181953 0.035888 0.036 Uiso 1 1 calc R . . . . C39 C 0.0185(8) 0.8004(6) 0.1000(6) 0.037 Uani 1 1 d . U . . . H39A H -0.027510 0.800433 0.124110 0.044 Uiso 1 1 calc R . . . . H39B H 0.014894 0.834805 0.082456 0.044 Uiso 1 1 calc R . . . . C40 C 0.0989(7) 0.8028(5) 0.1364(5) 0.029 Uani 1 1 d . U . . . H40 H 0.104772 0.840598 0.163003 0.035 Uiso 1 1 calc R . . . . C41 C 0.1646(8) 0.7573(5) 0.2081(5) 0.033 Uani 1 1 d . U . . . H41 H 0.157346 0.725504 0.229338 0.039 Uiso 1 1 calc R . . . . C42 C 0.2419(8) 0.7480(5) 0.1739(5) 0.035 Uani 1 1 d . U . . . H42 H 0.235312 0.710797 0.146295 0.042 Uiso 1 1 calc R . . . . C43 C 0.2531(7) 0.7960(5) 0.1428(5) 0.031 Uani 1 1 d . U . . . H43 H 0.262417 0.833036 0.170482 0.037 Uiso 1 1 calc R . . . . C44 C 0.6121(7) 1.1166(5) 0.0599(5) 0.028 Uani 1 1 d . U . . . H44 H 0.618789 1.124804 0.021150 0.034 Uiso 1 1 calc R . . . . C45 C 0.6305(7) 1.0221(5) 0.0071(5) 0.027 Uani 1 1 d . U . . . H45 H 0.639758 1.046283 -0.021728 0.033 Uiso 1 1 calc R . . . . C46 C 0.5581(8) 0.9791(5) -0.0165(5) 0.031 Uani 1 1 d . U . . . H46 H 0.572580 0.954740 -0.052644 0.037 Uiso 1 1 calc R . . . . C47 C 0.5478(7) 0.9413(5) 0.0264(5) 0.030 Uani 1 1 d . U . . . H47 H 0.532720 0.964601 0.062867 0.037 Uiso 1 1 calc R . . . . C48 C 0.6293(8) 0.9121(5) 0.0371(5) 0.033 Uani 1 1 d . U . . . H48 H 0.642826 0.886630 0.001338 0.040 Uiso 1 1 calc R . . . . C49 C 0.6967(8) 0.9563(5) 0.0585(5) 0.032 Uani 1 1 d . U . . . H49 H 0.683785 0.978891 0.095905 0.038 Uiso 1 1 calc R . . . . C50 C 0.6252(8) 0.8207(5) 0.0667(5) 0.031 Uani 1 1 d . U . . . H50 H 0.628346 0.809216 0.024717 0.037 Uiso 1 1 calc R . . . . C51 C 0.5488(8) 0.7916(5) 0.0838(5) 0.031 Uani 1 1 d . U . . . H51 H 0.556445 0.749489 0.076518 0.037 Uiso 1 1 calc R . . . . C52 C 0.5464(8) 0.8120(5) 0.1489(5) 0.029 Uani 1 1 d . U . . . H52 H 0.538436 0.853992 0.157146 0.035 Uiso 1 1 calc R . . . . C53 C 0.6266(8) 0.7992(5) 0.1810(5) 0.030 Uani 1 1 d . U . . . H53 H 0.630287 0.757141 0.178903 0.036 Uiso 1 1 calc R . . . . C54 C 0.7026(8) 0.8227(5) 0.1595(5) 0.032 Uani 1 1 d . U . . . H54 H 0.704412 0.865294 0.169773 0.039 Uiso 1 1 calc R . . . . C55 C 0.7827(8) 0.8013(5) 0.1822(5) 0.035 Uani 1 1 d . U . . . H55A H 0.828595 0.817915 0.165598 0.042 Uiso 1 1 calc R . . . . H55B H 0.790934 0.814593 0.224120 0.042 Uiso 1 1 calc R . . . . C56 C 0.6434(8) 0.7964(5) 0.2811(5) 0.033 Uani 1 1 d . U . . . H56 H 0.656687 0.756744 0.263255 0.040 Uiso 1 1 calc R . . . . C57 C 0.5675(8) 0.7937(5) 0.3151(5) 0.031 Uani 1 1 d . U . . . H57 H 0.578037 0.766541 0.341840 0.038 Uiso 1 1 calc R . . . . C58 C 0.5486(8) 0.8515(5) 0.3491(5) 0.034 Uani 1 1 d . U . . . H58 H 0.531218 0.877684 0.322458 0.041 Uiso 1 1 calc R . . . . C59 C 0.6262(8) 0.8769(5) 0.3881(5) 0.036 Uani 1 1 d . U . . . H59 H 0.640311 0.852425 0.416911 0.043 Uiso 1 1 calc R . . . . C60 C 0.6985(8) 0.8785(6) 0.3508(5) 0.037 Uani 1 1 d . U . . . H60 H 0.682520 0.903377 0.322663 0.044 Uiso 1 1 calc R . . . . C61 C 0.6236(8) 0.9421(6) 0.4754(5) 0.036 Uani 1 1 d . U . . . H61 H 0.631956 0.905543 0.489447 0.043 Uiso 1 1 calc R . . . . C62 C 0.5483(9) 0.9708(6) 0.4993(5) 0.037 Uani 1 1 d . U . . . H62 H 0.558257 0.977917 0.541945 0.045 Uiso 1 1 calc R . . . . C63 C 0.5344(8) 1.0287(6) 0.4809(5) 0.036 Uani 1 1 d . U . . . H63 H 0.522401 1.022659 0.438413 0.043 Uiso 1 1 calc R . . . . C64 C 0.6178(8) 1.0656(6) 0.5003(6) 0.037 Uani 1 1 d . U . . . H64 H 0.627938 1.074582 0.542892 0.045 Uiso 1 1 calc R . . . . C65 C 0.6892(9) 1.0345(6) 0.4754(6) 0.040 Uani 1 1 d . U . . . H65 H 0.680426 1.027933 0.432764 0.048 Uiso 1 1 calc R . . . . C66 C 0.0879(7) 1.1104(5) 0.0446(5) 0.029 Uani 1 1 d . U . . . H66 H 0.090716 1.082607 0.071124 0.035 Uiso 1 1 calc R . . . . C67 C 0.0060(7) 1.1405(5) 0.0483(6) 0.034 Uani 1 1 d . U . . . H67A H -0.040753 1.112244 0.035960 0.040 Uiso 1 1 calc R . . . . H67B H 0.001271 1.159417 0.088181 0.040 Uiso 1 1 calc R . . . . C68 C 0.1493(7) 1.2333(5) 0.1322(5) 0.029 Uani 1 1 d . U . . . H68 H 0.138330 1.249023 0.096494 0.035 Uiso 1 1 calc R . . . . C69 C 0.1722(8) 0.8109(5) 0.3056(5) 0.031 Uani 1 1 d . U . . . H69 H 0.167112 0.770814 0.312034 0.038 Uiso 1 1 calc R . . . . C70 C 0.0973(8) 0.8427(5) 0.3261(5) 0.033 Uani 1 1 d . U . . . H70 H 0.098340 0.880850 0.314722 0.040 Uiso 1 1 calc R . . . . C71 C 0.0190(8) 0.8105(5) 0.2988(6) 0.035 Uani 1 1 d . U . . . H71A H 0.017331 0.805869 0.256751 0.042 Uiso 1 1 calc R . . . . H71B H 0.018400 0.772019 0.308474 0.042 Uiso 1 1 calc R . . . . C72 C 0.2515(8) 0.8386(5) 0.3386(5) 0.032 Uani 1 1 d . U . . . H72 H 0.260022 0.876729 0.327988 0.039 Uiso 1 1 calc R . . . . C73 C 0.1695(8) 0.8802(5) 0.4163(5) 0.035 Uani 1 1 d . U . . . H73 H 0.164521 0.882773 0.457967 0.042 Uiso 1 1 calc R . . . . C74 C 0.2460(8) 0.8475(5) 0.4009(5) 0.035 Uani 1 1 d . U . . . H74 H 0.240536 0.809223 0.411606 0.042 Uiso 1 1 calc R . . . . C75 C 0.1596(9) 0.9825(6) 0.4478(6) 0.037 Uani 1 1 d . U . . . H75 H 0.143526 0.968476 0.482131 0.045 Uiso 1 1 calc R . . . . C76 C 0.0033(9) 0.9834(6) 0.4052(6) 0.042 Uani 1 1 d . U . . . H76A H -0.039583 1.010127 0.396348 0.051 Uiso 1 1 calc R . . . . H76B H 0.005107 0.952657 0.371326 0.051 Uiso 1 1 calc R . . . . C77 C 0.0897(8) 1.0154(5) 0.4222(6) 0.037 Uani 1 1 d . U . . . H77 H 0.108031 1.027983 0.387745 0.044 Uiso 1 1 calc R . . . . C78 C 0.1431(8) 1.1047(5) 0.4803(6) 0.037 Uani 1 1 d . U . . . H78 H 0.126959 1.138006 0.508485 0.045 Uiso 1 1 calc R . . . . C79 C 0.2145(9) 1.0749(6) 0.5079(6) 0.041 Uani 1 1 d . U . . . H79 H 0.197286 1.061531 0.542319 0.049 Uiso 1 1 calc R . . . . C80 C 0.2349(9) 1.0233(6) 0.4629(6) 0.040 Uani 1 1 d . U . . . H80 H 0.250049 1.036534 0.427938 0.048 Uiso 1 1 calc R . . . . C81 C 0.3287(7) 0.6285(5) 1.0026(5) 0.029 Uani 1 1 d . U . . . H81 H 0.336630 0.600393 0.967171 0.035 Uiso 1 1 calc R . . . . C82 C 0.3225(7) 0.6904(5) 0.9887(5) 0.029 Uani 1 1 d . U . . . H82 H 0.315397 0.717006 1.025227 0.034 Uiso 1 1 calc R . . . . C83 C 0.2490(7) 0.6927(5) 0.9500(5) 0.031 Uani 1 1 d . U . . . H83 H 0.246071 0.731981 0.941169 0.037 Uiso 1 1 calc R . . . . C84 C 0.1723(7) 0.6216(5) 0.9837(5) 0.028 Uani 1 1 d . U . . . H84 H 0.172592 0.592731 0.947690 0.033 Uiso 1 1 calc R . . . . C85 C 0.0926(7) 0.6159(5) 1.0081(5) 0.031 Uani 1 1 d . U . . . H85A H 0.047606 0.626937 0.981950 0.037 Uiso 1 1 calc R . . . . H85B H 0.082265 0.575272 1.009770 0.037 Uiso 1 1 calc R . . . . C86 C 0.2478(7) 0.6145(5) 1.0250(5) 0.026 Uani 1 1 d . U . . . H86 H 0.243616 0.638937 1.063255 0.032 Uiso 1 1 calc R . . . . C87 C 0.2280(7) 0.5401(5) 1.0794(5) 0.027 Uani 1 1 d . U . . . H87 H 0.216921 0.575327 1.107118 0.033 Uiso 1 1 calc R . . . . C88 C 0.2986(7) 0.5091(5) 1.1060(5) 0.027 Uani 1 1 d . U . . . H88 H 0.282840 0.500724 1.142979 0.032 Uiso 1 1 calc R . . . . C89 C 0.3142(7) 0.4537(4) 1.0680(5) 0.025 Uani 1 1 d . U . . . H89 H 0.334287 0.462189 1.032233 0.030 Uiso 1 1 calc R . . . . C90 C 0.2341(7) 0.4187(5) 1.0523(5) 0.025 Uani 1 1 d . U . . . H90 H 0.216294 0.406682 1.087142 0.030 Uiso 1 1 calc R . . . . C91 C 0.1655(7) 0.4531(5) 1.0271(5) 0.030 Uani 1 1 d . U . . . H91 H 0.180338 0.462679 0.990386 0.036 Uiso 1 1 calc R . . . . C92 C 0.0830(8) 0.4188(6) 1.0171(6) 0.041 Uani 1 1 d . U . . . C93 C 0.2407(7) 0.3164(5) 1.0246(5) 0.025 Uani 1 1 d . U . . . H93 H 0.236522 0.321179 1.066534 0.030 Uiso 1 1 calc R . . . . C94 C 0.3168(7) 0.2817(5) 1.0090(5) 0.026 Uani 1 1 d . U . . . H94 H 0.311010 0.243632 1.020241 0.032 Uiso 1 1 calc R . . . . C95 C 0.3256(7) 0.2730(5) 0.9474(5) 0.026 Uani 1 1 d . U . . . H95 H 0.332897 0.310674 0.935638 0.031 Uiso 1 1 calc R . . . . C96 C 0.2472(7) 0.2420(5) 0.9159(5) 0.028 Uani 1 1 d . U . . . H96 H 0.242495 0.203495 0.926248 0.033 Uiso 1 1 calc R . . . . C97 C 0.1705(7) 0.2741(5) 0.9301(5) 0.025 Uani 1 1 d . U . . . H97 H 0.173780 0.311471 0.917209 0.030 Uiso 1 1 calc R . . . . C98 C 0.0878(8) 0.2438(5) 0.9051(5) 0.034 Uani 1 1 d . U . . . H98A H 0.042491 0.265969 0.921755 0.040 Uiso 1 1 calc R . . . . H98B H 0.080909 0.242253 0.863341 0.040 Uiso 1 1 calc R . . . . C99 C 0.2335(7) 0.1820(5) 0.8212(5) 0.029 Uani 1 1 d . U . . . H99 H 0.224170 0.152845 0.845190 0.035 Uiso 1 1 calc R . . . . C100 C 0.3093(7) 0.1664(5) 0.7873(5) 0.031 Uani 1 1 d . U . . . H100 H 0.298370 0.127588 0.763080 0.037 Uiso 1 1 calc R . . . . C101 C 0.3213(8) 0.2082(5) 0.7489(5) 0.031 Uani 1 1 d . U . . . H101 H 0.332393 0.247379 0.772415 0.037 Uiso 1 1 calc R . . . . C102 C 0.2429(8) 0.2076(5) 0.7078(5) 0.031 Uani 1 1 d . U . . . H102 H 0.233686 0.169536 0.681800 0.038 Uiso 1 1 calc R . . . . C103 C 0.1693(8) 0.2206(6) 0.7433(5) 0.035 Uani 1 1 d . U . . . H103 H 0.175956 0.260689 0.765208 0.043 Uiso 1 1 calc R . . . . C104 C 0.0875(9) 0.2133(7) 0.7055(6) 0.046 Uani 1 1 d . U . . . H10A H 0.081893 0.245864 0.685306 0.055 Uiso 1 1 calc R . . . . H10B H 0.087834 0.178026 0.676288 0.055 Uiso 1 1 calc R . . . . C105 C 0.2402(8) 0.2339(6) 0.6149(5) 0.033 Uani 1 1 d . U . . . H105 H 0.233480 0.191477 0.603647 0.039 Uiso 1 1 calc R . . . . C106 C 0.3246(7) 0.3193(5) 0.6073(5) 0.032 Uani 1 1 d . U . . . H106 H 0.337052 0.330138 0.649725 0.039 Uiso 1 1 calc R . . . . C107 C 0.3140(8) 0.2556(6) 0.5896(5) 0.035 Uani 1 1 d . U . . . H107 H 0.304159 0.245543 0.547002 0.041 Uiso 1 1 calc R . . . . C108 C 0.2446(8) 0.3453(5) 0.5882(5) 0.033 Uani 1 1 d . U . . . H108 H 0.236893 0.339233 0.545601 0.040 Uiso 1 1 calc R . . . . C109 C 0.1727(8) 0.3189(6) 0.6092(6) 0.039 Uani 1 1 d . U . . . H109 H 0.175482 0.330121 0.651731 0.047 Uiso 1 1 calc R . . . . C110 C 0.2300(8) 0.4444(6) 0.5778(6) 0.034 Uani 1 1 d . U . . . H110 H 0.217666 0.423437 0.537552 0.041 Uiso 1 1 calc R . . . . C111 C 0.3053(7) 0.4860(5) 0.5808(5) 0.033 Uani 1 1 d . U . . . H111 H 0.290109 0.512643 0.554217 0.039 Uiso 1 1 calc R . . . . C112 C 0.3216(7) 0.5212(5) 0.6396(5) 0.028 Uani 1 1 d . U . . . H112 H 0.338789 0.496056 0.667315 0.033 Uiso 1 1 calc R . . . . C113 C 0.2424(7) 0.5504(5) 0.6558(5) 0.029 Uani 1 1 d . U . . . H113 H 0.226978 0.576635 0.628849 0.035 Uiso 1 1 calc R . . . . C114 C 0.1727(8) 0.5060(6) 0.6516(6) 0.035 Uani 1 1 d . U . . . H114 H 0.187884 0.479953 0.678778 0.042 Uiso 1 1 calc R . . . . C115 C 0.0912(8) 0.5331(6) 0.6653(6) 0.037 Uani 1 1 d . U . . . C116 C 0.2393(7) 0.6396(5) 0.7223(5) 0.029 Uani 1 1 d . U . . . H116 H 0.229630 0.651597 0.684475 0.034 Uiso 1 1 calc R . . . . C117 C 0.3147(7) 0.6755(5) 0.7570(5) 0.029 Uani 1 1 d . U . . . H117 H 0.303579 0.716980 0.760882 0.035 Uiso 1 1 calc R . . . . C118 C 0.3275(7) 0.6603(5) 0.8161(5) 0.026 Uani 1 1 d . U . . . H118 H 0.341271 0.619300 0.812391 0.031 Uiso 1 1 calc R . . . . C119 C 0.2473(6) 0.6700(5) 0.8436(5) 0.025 Uani 1 1 d . U . . . H119 H 0.234520 0.711276 0.849201 0.030 Uiso 1 1 calc R . . . . C120 C 0.1784(7) 0.6351(5) 0.8071(5) 0.032 Uani 1 1 d . U . . . H120 H 0.191180 0.593792 0.802681 0.039 Uiso 1 1 calc R . . . . C121 C 0.0946(8) 0.6445(6) 0.8327(6) 0.035 Uani 1 1 d . U . . . H12C H 0.049803 0.622484 0.806166 0.042 Uiso 1 1 calc R . . . . H12D H 0.096898 0.630803 0.869322 0.042 Uiso 1 1 calc R . . . . C122 C 0.6180(7) 0.6237(5) 1.0280(5) 0.027 Uani 1 1 d . U . . . H122 H 0.612943 0.585616 1.001789 0.033 Uiso 1 1 calc R . . . . C123 C 0.6943(7) 0.6543(5) 1.0188(5) 0.029 Uani 1 1 d . U . . . H123 H 0.697000 0.694180 1.041180 0.035 Uiso 1 1 calc R . . . . C124 C 0.8510(7) 0.6527(5) 1.0330(6) 0.034 Uani 1 1 d . U . . . H12E H 0.897758 0.632125 1.048081 0.041 Uiso 1 1 calc R . . . . H12F H 0.857762 0.654421 0.992779 0.041 Uiso 1 1 calc R . . . . C125 C 0.7723(7) 0.6225(5) 1.0363(5) 0.029 Uani 1 1 d . U . . . H125 H 0.770925 0.583752 1.011444 0.035 Uiso 1 1 calc R . . . . C126 C 0.8452(8) 0.5272(6) 0.6749(6) 0.038 Uani 1 1 d . U . . . H12G H 0.845346 0.484973 0.667658 0.046 Uiso 1 1 calc R . . . . H12H H 0.853523 0.540057 0.638895 0.046 Uiso 1 1 calc R . . . . C127 C 0.7767(8) 0.4467(6) 1.0684(6) 0.036 Uani 1 1 d . U . . . H127 H 0.760754 0.436366 1.026313 0.044 Uiso 1 1 calc R . . . . C128 C 0.7187(7) 0.3603(5) 1.0821(5) 0.033 Uani 1 1 d . U . . . H128 H 0.731458 0.325149 1.097847 0.040 Uiso 1 1 calc R . . . . C129 C 0.6486(7) 0.3904(5) 1.1122(5) 0.030 Uani 1 1 d . U . . . H129 H 0.667121 0.399257 1.154034 0.035 Uiso 1 1 calc R . . . . C130 C 0.2416(8) 1.2042(5) 0.4109(5) 0.033 Uani 1 1 d . U . . . H130 H 0.254401 1.179504 0.374517 0.039 Uiso 1 1 calc R . . . . C131 C 0.1592(8) 1.1842(5) 0.4288(6) 0.034 Uani 1 1 d . U . . . H131 H 0.151046 1.206511 0.467421 0.040 Uiso 1 1 calc R . . . . C132 C 0.0838(8) 1.1883(5) 0.3882(6) 0.034 Uani 1 1 d . U . . . H132 H 0.086915 1.160809 0.351584 0.041 Uiso 1 1 calc R . . . . C133 C 0.1516(8) 1.2640(5) 0.3564(5) 0.033 Uani 1 1 d . U . . . H133 H 0.144391 1.303814 0.349711 0.039 Uiso 1 1 calc R . . . . C134 C 0.2247(8) 1.2646(5) 0.4020(5) 0.033 Uani 1 1 d . U . . . H134 H 0.213278 1.289258 0.438745 0.039 Uiso 1 1 calc R . . . . C135 C 0.1559(7) 1.2532(5) 0.2545(5) 0.029 Uani 1 1 d . U . . . H135 H 0.140971 1.294103 0.262805 0.035 Uiso 1 1 calc R . . . . C136 C 0.2357(7) 1.2464(5) 0.2264(5) 0.026 Uani 1 1 d . U . . . H136 H 0.249495 1.205236 0.218893 0.031 Uiso 1 1 calc R . . . . C137 C 0.2255(7) 1.2679(5) 0.1703(5) 0.027 Uani 1 1 d . U . . . H137 H 0.213570 1.309353 0.178134 0.033 Uiso 1 1 calc R . . . . C138 C 0.5273(8) 1.2096(5) 0.4437(5) 0.032 Uani 1 1 d . U . . . H138 H 0.518058 1.171788 0.417311 0.038 Uiso 1 1 calc R . . . . C139 C 0.5348(7) 1.2017(5) 0.5053(5) 0.031 Uani 1 1 d . U . . . H139 H 0.538812 1.239614 0.531663 0.038 Uiso 1 1 calc R . . . . C140 C 0.6112(8) 1.1692(6) 0.5158(5) 0.035 Uani 1 1 d . U . . . H140 H 0.614825 1.162307 0.555845 0.043 Uiso 1 1 calc R . . . . C141 C 0.6821(8) 1.2084(6) 0.4501(5) 0.036 Uani 1 1 d . U . . . H141 H 0.680919 1.170103 0.424405 0.043 Uiso 1 1 calc R . . . . C142 C 0.7643(8) 1.2393(6) 0.4488(6) 0.038 Uani 1 1 d . U . . . H14A H 0.809180 1.216929 0.463586 0.046 Uiso 1 1 calc R . . . . H14B H 0.772209 1.240497 0.408635 0.046 Uiso 1 1 calc R . . . . C143 C 0.6085(8) 1.2400(5) 0.4325(5) 0.033 Uani 1 1 d . U . . . H143 H 0.612810 1.280285 0.453997 0.040 Uiso 1 1 calc R . . . . C144 C 0.6159(7) 1.2931(5) 0.3559(5) 0.031 Uani 1 1 d . U . . . H144 H 0.624088 1.324686 0.390067 0.038 Uiso 1 1 calc R . . . . C145 C 0.5386(8) 1.3033(5) 0.3154(5) 0.032 Uani 1 1 d . U . . . H145 H 0.546092 1.341162 0.304021 0.038 Uiso 1 1 calc R . . . . C146 C 0.5316(7) 1.2582(5) 0.2640(5) 0.028 Uani 1 1 d . U . . . H146 H 0.525254 1.220342 0.275536 0.033 Uiso 1 1 calc R . . . . C147 C 0.6057(8) 1.2587(5) 0.2339(5) 0.031 Uani 1 1 d . U . . . H147 H 0.613356 1.296580 0.222616 0.038 Uiso 1 1 calc R . . . . C148 C 0.6816(7) 1.2473(5) 0.2734(5) 0.031 Uani 1 1 d . U . . . H148 H 0.675488 1.208763 0.283357 0.037 Uiso 1 1 calc R . . . . C149 C 0.7624(8) 1.2528(6) 0.2463(6) 0.037 Uani 1 1 d . U . . . H14C H 0.808931 1.258654 0.276966 0.045 Uiso 1 1 calc R . . . . H14D H 0.770392 1.216328 0.220306 0.045 Uiso 1 1 calc R . . . . C150 C 0.6083(7) 1.2296(5) 0.1314(5) 0.030 Uani 1 1 d . U . . . H150 H 0.611721 1.272075 0.135486 0.036 Uiso 1 1 calc R . . . . C151 C 0.6848(7) 1.1442(5) 0.1014(5) 0.025 Uani 1 1 d . U . . . H151 H 0.680897 1.131832 0.138738 0.030 Uiso 1 1 calc R . . . . C152 C 0.7696(8) 1.1282(5) 0.0816(5) 0.033 Uani 1 1 d . U . . . H15C H 0.813465 1.151110 0.108240 0.039 Uiso 1 1 calc R . . . . H15D H 0.778175 1.087467 0.082346 0.039 Uiso 1 1 calc R . . . . C153 C 0.5291(7) 1.1409(5) 0.0796(5) 0.026 Uani 1 1 d . U . . . H153 H 0.520189 1.130194 0.116998 0.031 Uiso 1 1 calc R . . . . C154 C 0.5368(7) 1.2039(5) 0.0870(5) 0.030 Uani 1 1 d . U . . . H154 H 0.546674 1.214026 0.049538 0.036 Uiso 1 1 calc R . . . . C155 C 0.7865(9) 0.9343(6) 0.0660(6) 0.038 Uani 1 1 d . U . . . C156 C 0.7842(10) 0.9020(6) 0.3831(6) 0.046 Uani 1 1 d . U . . . H15E H 0.822204 0.907072 0.354505 0.055 Uiso 1 1 calc R . . . . H15F H 0.776831 0.940023 0.406399 0.055 Uiso 1 1 calc R . . . . C157 C 0.7706(9) 1.0689(6) 0.4968(6) 0.045 Uani 1 1 d . U . . . H15G H 0.815964 1.047275 0.479427 0.054 Uiso 1 1 calc R . . . . H15H H 0.768042 1.105126 0.482362 0.054 Uiso 1 1 calc R . . . . C158 C 0.0032(9) 0.9389(6) -0.0082(7) 0.045 Uani 1 1 d . U . . . H15I H -0.041948 0.920748 0.007823 0.053 Uiso 1 1 calc R . . . . H15J H -0.000974 0.980758 0.001906 0.053 Uiso 1 1 calc R . . . . C159 C 0.0864(7) 1.2155(5) 0.2133(5) 0.030 Uani 1 1 d . U . . . H159 H 0.102955 1.174985 0.205073 0.036 Uiso 1 1 calc R . . . . C160 C 0.0065(8) 1.2189(6) 0.2375(6) 0.038 Uani 1 1 d . U . . . H16A H -0.032025 1.189487 0.213212 0.045 Uiso 1 1 calc R . . . . H16B H 0.014902 1.208544 0.275702 0.045 Uiso 1 1 calc R . . . . C161 C 0.0031(9) 1.1778(6) 0.4121(6) 0.041 Uani 1 1 d . U . . . H16C H -0.043143 1.181916 0.383321 0.049 Uiso 1 1 calc R . . . . H16D H 0.000618 1.137927 0.418083 0.049 Uiso 1 1 calc R . . . . C162 C 0.6232(7) 0.6146(5) 1.0901(5) 0.028 Uani 1 1 d . U . . . H162 H 0.626234 0.652751 1.116017 0.033 Uiso 1 1 calc R . . . . C163 C 0.7023(7) 0.5832(5) 1.1037(5) 0.031 Uani 1 1 d . U . . . H163 H 0.705535 0.578976 1.144570 0.037 Uiso 1 1 calc R . . . . C164 C 0.6339(7) 0.4462(5) 1.0930(6) 0.033 Uani 1 1 d . U . . . H164 H 0.610800 0.437309 1.051994 0.039 Uiso 1 1 calc R . . . . C165 C 0.7143(7) 0.4812(5) 1.0969(5) 0.031 Uani 1 1 d . U . . . H165 H 0.735039 0.495347 1.137876 0.037 Uiso 1 1 calc R . . . . C166 C 0.8636(9) 0.4756(7) 1.0817(7) 0.046 Uani 1 1 d . U . . . H16E H 0.901470 0.450882 1.059151 0.055 Uiso 1 1 calc R . . . . H16F H 0.861821 0.511904 1.067467 0.055 Uiso 1 1 calc R . . . . C167 C 0.0890(9) 0.3376(6) 0.5810(6) 0.043 Uani 1 1 d . U . . . H16G H 0.042935 0.317465 0.594188 0.051 Uiso 1 1 calc R . . . . H16H H 0.083973 0.378936 0.594955 0.051 Uiso 1 1 calc R . . . . C168 C 0.8504(9) 0.2302(6) 0.8088(6) 0.045 Uani 1 1 d . U . . . H16I H 0.895654 0.254478 0.800149 0.054 Uiso 1 1 calc R . . . . H16J H 0.842520 0.242767 0.849658 0.054 Uiso 1 1 calc R . . . . Mo1 Mo 0.67497(10) 0.88998(6) 0.63679(6) 0.052 Uani 1 1 d . . . . . Mo2 Mo 0.70082(7) 0.81172(5) 0.74029(6) 0.040 Uani 1 1 d . . . . . Mo3 Mo 0.73422(7) 0.89934(5) 0.86729(6) 0.042 Uani 1 1 d . . . . . Mo4 Mo 0.68118(7) 1.03902(5) 0.83937(6) 0.044 Uani 1 1 d . . . . . Mo5 Mo 0.67735(9) 1.02907(5) 0.69784(7) 0.053 Uani 1 1 d . . . . . Mo6 Mo 0.15425(7) 0.89624(5) 0.58755(5) 0.037 Uani 1 1 d . . . . . Mo7 Mo 0.20058(7) 0.79056(5) 0.67390(5) 0.038 Uani 1 1 d . . . . . Mo8 Mo 0.19728(8) 0.86200(5) 0.81163(5) 0.041 Uani 1 1 d . . . . . Mo9 Mo 0.21004(8) 1.00393(5) 0.81125(5) 0.041 Uani 1 1 d . . . . . Mo10 Mo 0.19235(7) 1.02368(4) 0.67397(5) 0.033 Uani 1 1 d . . . . . Mo11 Mo 0.65351(6) 0.59437(4) 0.27037(4) 0.027 Uani 1 1 d . . . . . Mo12 Mo 0.67649(6) 0.45810(5) 0.28559(4) 0.033 Uani 1 1 d . . . . . Mo13 Mo 0.66602(8) 0.45866(5) 0.43685(5) 0.038 Uani 1 1 d . . . . . Mo14 Mo 0.69884(9) 0.59600(5) 0.50198(4) 0.047 Uani 1 1 d . . . . . Mo15 Mo 0.67636(7) 0.67758(5) 0.40189(4) 0.033 Uani 1 1 d . . . . . Mo16 Mo 0.19750(6) 0.59577(4) 0.26049(5) 0.032 Uani 1 1 d . . . . . Mo17 Mo 0.19270(6) 0.44494(4) 0.26511(5) 0.032 Uani 1 1 d . . . . . Mo18 Mo 0.18675(6) 0.43766(4) 0.40293(5) 0.031 Uani 1 1 d . . . . . Mo19 Mo 0.14035(8) 0.56815(5) 0.47434(6) 0.044 Uani 1 1 d . . . . . Mo20 Mo 0.13464(7) 0.66118(5) 0.38503(6) 0.042 Uani 1 1 d . . . . . Na1 Na 0.4155(3) 0.5994(2) 0.2105(2) 0.036 Uani 1 1 d . U . . . Na2 Na 0.4786(3) 0.4388(2) 0.1715(2) 0.036 Uani 1 1 d . U . . . Na3 Na 0.3907(4) 0.8797(3) 0.9290(3) 0.053 Uani 1 1 d . U . . . Na4 Na 0.3725(4) 1.0469(3) 0.5753(2) 0.046 Uani 1 1 d . U . . . Na5 Na 0.4805(4) 0.7222(3) 0.6897(3) 0.062 Uani 1 1 d . U . . . Na6 Na 0.4041(4) 0.4574(3) 0.4580(3) 0.057 Uani 1 1 d . U . . . Na7 Na 0.4725(4) 1.0272(2) 0.8727(3) 0.048 Uani 1 1 d . U . . . Na8 Na 0.8441(3) 0.6677(4) 0.2131(3) 0.062 Uani 1 1 d . U . . . Na9 Na 0.4427(4) 0.7429(3) 0.5541(3) 0.054 Uani 1 1 d . U . . . Na10 Na 0.3801(5) 0.8796(3) 0.5264(3) 0.064 Uani 1 1 d . U . . . Na11 Na 0.3589(5) 0.6090(3) 0.4984(3) 0.060 Uani 1 1 d . U . . . Na12 Na 0.8813(7) 0.1428(4) 0.7038(5) 0.092 Uani 1 1 d . U . . . Na13 Na 0.8437(5) 0.7845(4) 0.3571(4) 0.079 Uani 1 1 d . U . . . Na14 Na 0.0572(7) 0.7290(5) 0.7521(6) 0.104 Uani 1 1 d . U . . . Na15 Na 0.0232(6) 0.1306(5) 0.8150(5) 0.098 Uani 1 1 d . U . . . O33W O 0.8530(6) 0.0350(5) 0.9762(5) 0.053 Uani 1 1 d . U . . . Na16 Na 0.8615(7) 0.3749(5) 0.4626(5) 0.103 Uani 1 1 d . U . . . Na17 Na 0.9782(7) 0.8645(6) 0.4458(6) 0.114 Uani 1 1 d . U . . . O1 O 0.7475(6) 0.6040(4) 0.3534(4) 0.037 Uani 1 1 d . U . . . O2 O 0.7443(6) 0.5410(4) 0.4276(4) 0.045 Uani 1 1 d . U . . . O3 O 0.6512(6) 0.5223(4) 0.4993(4) 0.041 Uani 1 1 d . U . . . O4 O 0.6039(6) 0.6012(4) 0.4220(4) 0.038 Uani 1 1 d . U . . . O5 O 0.6110(5) 0.5377(4) 0.3263(4) 0.035 Uani 1 1 d . U . . . O6 O 0.6955(6) 0.5203(4) 0.2448(4) 0.039 Uani 1 1 d . U . . . O7 O 0.5662(6) 0.5887(4) 0.2233(4) 0.040 Uani 1 1 d . U . . . O8 O 0.7198(6) 0.6329(4) 0.2404(4) 0.040 Uani 1 1 d . U . . . O9 O 0.6174(6) 0.6526(4) 0.3284(4) 0.040 Uani 1 1 d . U . . . O10 O 0.7462(7) 0.7243(4) 0.3878(4) 0.044 Uani 1 1 d . U . . . O11 O 0.6195(6) 0.7664(4) 0.7519(4) 0.043 Uani 1 1 d . U . . . O12 O 0.7706(7) 0.7662(4) 0.7094(5) 0.051 Uani 1 1 d . U . . . O13 O 0.7575(6) 0.8320(4) 0.8160(5) 0.047 Uani 1 1 d . U . . . O14 O 0.7663(7) 0.8895(4) 0.7157(5) 0.049 Uani 1 1 d . U . . . O15 O 0.6385(7) 0.8318(5) 0.6732(5) 0.050 Uani 1 1 d . U . . . O16 O 0.6470(7) 0.8901(4) 0.7846(5) 0.047 Uani 1 1 d . U . . . O17 O 0.5743(7) 0.9799(4) 0.8072(5) 0.049 Uani 1 1 d . U . . . O18 O 0.2736(6) 0.9246(4) 0.7693(4) 0.045 Uani 1 1 d . U . . . O19 O 0.2793(6) 0.8605(4) 0.8580(5) 0.046 Uani 1 1 d . U . . . O20 O 0.1120(7) 0.7497(5) 0.6709(5) 0.052 Uani 1 1 d . U . . . O21 O 0.6407(7) 1.0646(5) 0.7705(5) 0.051 Uani 1 1 d . U . . . O22 O 0.2675(6) 1.0552(4) 0.6441(4) 0.044 Uani 1 1 d . U . . . O23 O 0.2479(6) 1.0329(4) 0.7491(5) 0.045 Uani 1 1 d . U . . . O24 O 0.2957(7) 1.0207(4) 0.8594(5) 0.050 Uani 1 1 d . U . . . O25 O 0.2279(6) 0.5942(4) 0.4141(4) 0.042 Uani 1 1 d . U . . . O26 O 0.2719(6) 0.4038(4) 0.4178(5) 0.045 Uani 1 1 d . U . . . O27 O 0.1126(7) 0.4022(5) 0.4262(5) 0.053 Uani 1 1 d . U . . . O28 O 0.4761(6) 0.5687(4) 0.3538(4) 0.039 Uani 1 1 d . U . . . O29 O 0.5528(6) 0.4990(4) 0.4031(4) 0.040 Uani 1 1 d . U . . . O30 O 0.6699(6) 0.4353(4) 0.3572(4) 0.043 Uani 1 1 d . U . . . O31 O 0.1415(7) 0.4000(4) 0.2074(5) 0.053 Uani 1 1 d . U . . . O32 O 0.1967(7) 0.5152(5) 0.2388(5) 0.049 Uani 1 1 d . U . . . O33 O 0.2968(6) 0.5806(4) 0.3218(4) 0.042 Uani 1 1 d . U . . . O34 O 0.8311(7) 0.9289(5) 0.8150(5) 0.051 Uani 1 1 d . U . . . O35 O 0.2653(7) 0.7397(4) 0.6479(5) 0.047 Uani 1 1 d . U . . . O36 O 0.8804(6) 0.5784(5) 0.4027(4) 0.048 Uani 1 1 d . U . . . O37 O 0.2938(6) 0.4277(4) 0.2619(5) 0.045 Uani 1 1 d . U . . . O38 O 0.1602(6) 0.4055(4) 0.3236(5) 0.047 Uani 1 1 d . U . . . O39 O 0.0873(6) 0.5064(4) 0.3899(5) 0.045 Uani 1 1 d . U . . . O40 O 0.2061(6) 0.5033(4) 0.4648(4) 0.043 Uani 1 1 d . U . . . O41 O 0.1087(6) 0.5795(4) 0.3277(5) 0.045 Uani 1 1 d . U . . . O42 O 0.1991(7) 0.6626(4) 0.3225(5) 0.048 Uani 1 1 d . U . . . O43 O 0.2698(6) 0.6170(4) 0.2216(5) 0.047 Uani 1 1 d . U . . . O44 O 0.0611(8) 0.5468(5) 0.5067(6) 0.062 Uani 1 1 d . U . . . O45 O 0.7135(7) 0.9790(4) 0.8795(5) 0.049 Uani 1 1 d . U . . . O46 O 0.7722(7) 1.0813(5) 0.8565(5) 0.057 Uani 1 1 d . U . . . O47 O 0.7475(7) 0.9913(4) 0.7641(5) 0.048 Uani 1 1 d . U . . . O48 O 0.6062(7) 0.9451(4) 0.7066(5) 0.048 Uani 1 1 d . U . . . O49 O 0.5950(8) 1.0427(5) 0.6535(5) 0.059 Uani 1 1 d . U . . . O50 O 0.7524(7) 1.0777(5) 0.6910(5) 0.057 Uani 1 1 d . U . . . O51 O 0.5915(8) 0.8923(5) 0.5890(5) 0.057 Uani 1 1 d . U . . . O52 O 0.4983(7) 0.8925(4) 0.7481(5) 0.048 Uani 1 1 d . U . . . O53 O 0.2435(6) 0.9388(4) 0.6672(4) 0.045 Uani 1 1 d . U . . . O54 O 0.3870(6) 0.9473(4) 0.7126(4) 0.042 Uani 1 1 d . U . . . O55 O 0.3098(6) 0.8518(4) 0.6868(4) 0.041 Uani 1 1 d . U . . . O56 O 0.2412(7) 0.8008(4) 0.7571(5) 0.047 Uani 1 1 d . U . . . O57 O 0.7410(7) 0.4106(5) 0.2526(5) 0.057 Uani 1 1 d . U . . . O58 O 0.5843(6) 0.4319(4) 0.2516(4) 0.039 Uani 1 1 d . U . . . O59 O 0.6307(9) 0.6347(5) 0.5428(5) 0.063 Uani 1 1 d . U . . . O60 O 0.6174(7) 1.0755(5) 0.8850(5) 0.053 Uani 1 1 d . U . . . O61 O 0.0776(7) 0.8788(5) 0.5345(5) 0.051 Uani 1 1 d . U . . . O62 O 0.1330(7) 0.9770(4) 0.6095(5) 0.047 Uani 1 1 d . U . . . O63 O 0.1431(7) 1.0540(5) 0.8359(5) 0.057 Uani 1 1 d . U . . . O64 O 0.3636(6) 0.5479(4) 0.4096(4) 0.042 Uani 1 1 d . U . . . O65 O 0.1906(7) 0.7146(5) 0.4319(5) 0.053 Uani 1 1 d . U . . . O66 O 0.8164(7) 0.8982(5) 0.9202(5) 0.057 Uani 1 1 d . U . . . O67 O 0.6517(6) 0.8740(4) 0.8967(4) 0.045 Uani 1 1 d . U . . . O68 O 0.8848(7) 0.9656(5) 0.7356(5) 0.053 Uani 1 1 d . U . . . O69 O 0.7222(7) 0.9670(5) 0.6483(5) 0.053 Uani 1 1 d . U . . . O70 O 0.0589(7) 0.9000(5) 0.6488(5) 0.054 Uani 1 1 d . U . . . O71 O 0.1368(7) 0.8654(5) 0.7272(5) 0.052 Uani 1 1 d . U . . . O72 O 0.0007(7) 0.9065(5) 0.7415(6) 0.058 Uani 1 1 d . U . . . O73 O 0.1633(7) 0.9392(4) 0.8348(5) 0.050 Uani 1 1 d . U . . . O74 O 0.1185(7) 1.0734(5) 0.6853(5) 0.053 Uani 1 1 d . U . . . O75 O 0.2348(7) 0.9009(4) 0.5491(5) 0.048 Uani 1 1 d . U . . . O76 O 0.1782(7) 0.8263(5) 0.6101(5) 0.051 Uani 1 1 d . U . . . O77 O 0.1166(6) 0.9722(4) 0.7297(5) 0.047 Uani 1 1 d . U . . . O78 O 0.0471(7) 0.6938(5) 0.3621(5) 0.054 Uani 1 1 d . U . . . O79 O 0.0852(6) 0.6246(4) 0.4383(5) 0.048 Uani 1 1 d . U . . . O80 O 0.0724(7) 0.4775(5) 0.2821(5) 0.052 Uani 1 1 d . U . . . O81 O 0.2360(6) 0.4967(4) 0.3536(4) 0.044 Uani 1 1 d . U . . . O82 O 0.6053(7) 0.7206(5) 0.4330(5) 0.051 Uani 1 1 d . U . . . O83 O 0.7373(7) 0.6560(5) 0.4657(4) 0.046 Uani 1 1 d . U . . . O84 O 0.7897(6) 0.5034(4) 0.3318(4) 0.044 Uani 1 1 d . U . . . O85 O 0.7588(7) 0.4371(5) 0.4626(4) 0.050 Uani 1 1 d . U . . . O86 O 0.2043(6) 0.6081(4) 0.5282(5) 0.047 Uani 1 1 d . U . . . O87 O -0.0337(6) 0.5357(5) 0.3287(6) 0.056 Uani 1 1 d . U . . . O88 O 0.1095(7) 0.6100(5) 0.2187(5) 0.057 Uani 1 1 d . U . . . O89 O 0.1212(7) 0.8291(5) 0.8392(5) 0.054 Uani 1 1 d . U . . . O90 O 0.7431(8) 0.8565(5) 0.5953(6) 0.064 Uani 1 1 d . U . . . O91 O 0.5947(7) 0.4092(4) 0.4520(4) 0.049 Uani 1 1 d . U . . . O92 O 0.7899(8) 0.5932(5) 0.5463(5) 0.063 Uani 1 1 d . U . . . O93 O 0.0794(10) 0.3272(7) 0.5219(8) 0.087 Uani 1 1 d . U . . . O94 O 0.1697(6) 0.2601(4) 0.5933(4) 0.040 Uani 1 1 d . U . . . O95 O 0.3896(5) 0.2287(4) 0.6088(4) 0.034 Uani 1 1 d . U . . . O96 O 0.3885(5) 0.3411(4) 0.5799(4) 0.036 Uani 1 1 d . U . . . O97 O 0.2543(5) 0.2507(4) 0.6762(3) 0.033 Uani 1 1 d . U . . . O98 O 0.0149(8) 0.2102(6) 0.7386(6) 0.064 Uani 1 1 d . U . . . O99 O 0.1660(6) 0.1824(5) 0.7825(4) 0.045 Uani 1 1 d . U . . . O100 O 0.3834(5) 0.1653(3) 0.8259(3) 0.029 Uani 1 1 d . U . . . O101 O 0.3889(5) 0.1932(4) 0.7153(3) 0.035 Uani 1 1 d . U . . . O102 O 0.8753(7) 0.1729(6) 0.8005(6) 0.066 Uani 1 1 d . U . . . O103 O 0.5480(6) 0.1976(4) 0.8863(4) 0.040 Uani 1 1 d . U . . . O104 O 0.5482(5) 0.2824(4) 0.9904(4) 0.035 Uani 1 1 d . U . . . O105 O 0.6935(5) 0.3445(4) 1.0231(3) 0.030 Uani 1 1 d . U . . . O106 O 0.8620(6) 0.2471(4) 1.0356(4) 0.044 Uani 1 1 d . U . . . O107 O 0.7695(5) 0.2221(4) 0.9308(4) 0.036 Uani 1 1 d . U . . . O108 O 0.6878(5) 0.2398(4) 0.8491(3) 0.030 Uani 1 1 d . U . . . O109 O 0.5763(6) 0.3558(4) 1.1046(4) 0.040 Uani 1 1 d . U . . . O110 O 0.5748(5) 0.4769(4) 1.1241(4) 0.035 Uani 1 1 d . U . . . O111 O 0.6956(5) 0.5291(4) 1.0698(4) 0.035 Uani 1 1 d . U . . . O112 O 0.8970(11) 0.4870(8) 1.1358(9) 0.103 Uani 1 1 d . U . . . O113 O 0.7890(6) 0.3970(4) 1.0926(4) 0.041 Uani 1 1 d . U . . . O114 O 0.5512(5) 0.5837(4) 1.0991(4) 0.032 Uani 1 1 d . U . . . O115 O 0.5465(5) 0.6547(4) 1.0167(4) 0.031 Uani 1 1 d . U . . . O116 O 0.6905(5) 0.6549(3) 0.9592(3) 0.029 Uani 1 1 d . U . . . O117 O 0.8507(6) 0.7108(4) 1.0669(4) 0.041 Uani 1 1 d . U . . . O118 O 0.7709(5) 0.6161(4) 1.0967(4) 0.033 Uani 1 1 d . U . . . O119 O 0.5669(5) 0.7287(4) 0.9385(4) 0.033 Uani 1 1 d . U . . . O120 O 0.5535(5) 0.6908(4) 0.8152(4) 0.033 Uani 1 1 d . U . . . O121 O 0.6806(5) 0.6227(3) 0.7737(3) 0.028 Uani 1 1 d . U . . . O122 O 0.9119(8) 0.6412(7) 0.8748(6) 0.072 Uani 1 1 d . U . . . O123 O 0.7829(5) 0.7010(4) 0.9131(4) 0.036 Uani 1 1 d . U . . . O124 O 0.5441(6) 0.6336(4) 0.6977(4) 0.036 Uani 1 1 d . U . . . O125 O 0.5418(5) 0.5243(4) 0.6306(4) 0.033 Uani 1 1 d . U . . . O126 O 0.6867(5) 0.4597(4) 0.6498(3) 0.031 Uani 1 1 d . U . . . O127 O 0.9100(6) 0.5502(5) 0.7178(5) 0.057 Uani 1 1 d . U . . . O128 O 0.7657(5) 0.6065(4) 0.7002(4) 0.034 Uani 1 1 d . U . . . O129 O 0.5480(6) 0.4133(4) 0.5790(4) 0.036 Uani 1 1 d . U . . . O130 O 0.5454(5) 0.3079(4) 0.6150(4) 0.035 Uani 1 1 d . U . . . O131 O 0.6904(5) 0.2867(4) 0.6843(4) 0.033 Uani 1 1 d . U . . . O132 O 0.8508(7) 0.2875(5) 0.5901(4) 0.049 Uani 1 1 d . U . . . O133 O 0.7686(5) 0.3904(4) 0.6045(3) 0.032 Uani 1 1 d . U . . . O134 O 0.5613(6) 0.2081(4) 0.6556(4) 0.038 Uani 1 1 d . U . . . O135 O 0.5483(5) 0.1916(4) 0.7706(4) 0.036 Uani 1 1 d . U . . . O136 O 0.7769(6) 0.2202(4) 0.7136(4) 0.041 Uani 1 1 d . U . . . O137 O 0.6026(6) 1.1164(4) 0.4785(4) 0.037 Uani 1 1 d . U . . . O138 O 0.7880(10) 1.0799(7) 0.5461(7) 0.083 Uani 1 1 d . U . . . O139 O 0.6970(6) 0.9803(4) 0.4940(4) 0.043 Uani 1 1 d . U . . . O140 O 0.4770(6) 0.9327(4) 0.4822(4) 0.042 Uani 1 1 d . U . . . O141 O 0.4689(6) 1.0539(4) 0.5064(4) 0.040 Uani 1 1 d . U . . . O142 O 0.6099(6) 0.9308(4) 0.4156(4) 0.038 Uani 1 1 d . U . . . O143 O 0.8178(8) 0.8707(6) 0.4154(5) 0.063 Uani 1 1 d . U . . . O144 O 0.7114(6) 0.8216(4) 0.3185(4) 0.040 Uani 1 1 d . U . . . O145 O 0.4957(6) 0.7729(4) 0.2753(4) 0.041 Uani 1 1 d . U . . . O146 O 0.4857(7) 0.8463(4) 0.3849(4) 0.045 Uani 1 1 d . U . . . O147 O 0.6229(6) 0.8271(4) 0.2385(4) 0.034 Uani 1 1 d . U . . . O148 O 0.7856(6) 0.7415(4) 0.1700(4) 0.038 Uani 1 1 d . U . . . O149 O 0.4779(5) 0.7830(3) 0.1652(3) 0.028 Uani 1 1 d . U . . . O150 O 0.4761(5) 0.8018(3) 0.0513(4) 0.032 Uani 1 1 d . U . . . O151 O 0.6970(5) 0.8054(3) 0.0968(3) 0.028 Uani 1 1 d . U . . . O152 O 0.6167(6) 0.8791(3) 0.0811(3) 0.032 Uani 1 1 d . U . . . O153 O 0.7718(16) 0.8958(10) 0.0078(10) 0.060 Uani 0.5 1 d . U P A 2 O154 O 0.8470(11) 0.9791(9) 0.0798(9) 0.044 Uani 0.5 1 d . U P A 1 O155 O 0.4836(6) 0.8991(4) 0.0027(4) 0.042 Uani 1 1 d . U . . . O156 O 0.4861(6) 1.0093(4) -0.0296(4) 0.035 Uani 1 1 d . U . . . O157 O 0.7018(5) 0.9946(4) 0.0187(4) 0.033 Uani 1 1 d . U . . . O158 O 0.6075(5) 1.0568(4) 0.0567(4) 0.031 Uani 1 1 d . U . . . O159 O 0.7759(6) 1.1380(5) 0.0258(4) 0.043 Uani 1 1 d . U . . . O160 O 0.4629(5) 1.1165(4) 0.0376(4) 0.034 Uani 1 1 d . U . . . O161 O 0.4606(4) 1.2293(3) 0.1049(3) 0.026 Uani 1 1 d . U . . . O162 O 0.6830(4) 1.2049(3) 0.1110(3) 0.027 Uani 1 1 d . U . . . O163 O 0.5965(5) 1.2143(3) 0.1838(3) 0.027 Uani 1 1 d . U . . . O164 O 0.7658(10) 1.2972(7) 0.2157(7) 0.083 Uani 1 1 d . U . . . O165 O 0.4584(5) 1.2669(4) 0.2265(3) 0.031 Uani 1 1 d . U . . . O166 O 0.4698(5) 1.3046(4) 0.3469(4) 0.033 Uani 1 1 d . U . . . O167 O 0.6866(6) 1.2908(4) 0.3239(4) 0.040 Uani 1 1 d . U . . . O168 O 0.6020(5) 1.2392(4) 0.3733(4) 0.035 Uani 1 1 d . U . . . O169 O 0.7722(7) 1.2977(5) 0.4820(5) 0.053 Uani 1 1 d . U . . . O170 O 0.4590(5) 1.2456(4) 0.4347(4) 0.034 Uani 1 1 d . U . . . O171 O 0.4613(6) 1.1700(4) 0.5127(3) 0.034 Uani 1 1 d . U . . . O172 O 0.6828(6) 1.2005(4) 0.5094(4) 0.041 Uani 1 1 d . U . . . O173 O -0.0542(7) 0.8400(4) 0.3177(5) 0.049 Uani 1 1 d . U . . . O174 O 0.1786(6) 0.8093(4) 0.2464(4) 0.036 Uani 1 1 d . U . . . O175 O 0.3233(6) 0.8058(4) 0.3264(4) 0.040 Uani 1 1 d . U . . . O176 O 0.3198(7) 0.8774(4) 0.4339(4) 0.047 Uani 1 1 d . U . . . O177 O 0.0988(6) 0.8507(4) 0.3847(4) 0.039 Uani 1 1 d . U . . . O178 O 0.1773(6) 0.9367(4) 0.4046(4) 0.041 Uani 1 1 d . U . . . O179 O -0.0134(8) 0.9603(5) 0.4537(5) 0.057 Uani 1 1 d . U . . . O180 O 0.3041(7) 0.9942(4) 0.4872(5) 0.051 Uani 1 1 d . U . . . O181 O 0.2857(7) 1.1131(4) 0.5239(4) 0.047 Uani 1 1 d . U . . . O182 O 0.0747(7) 1.0653(4) 0.4632(4) 0.047 Uani 1 1 d . U . . . O183 O 0.1705(6) 1.1237(4) 0.4330(4) 0.039 Uani 1 1 d . U . . . O184 O -0.0085(8) 1.2132(6) 0.4623(6) 0.070 Uani 1 1 d . U . . . O185 O 0.3025(6) 1.2016(4) 0.4544(4) 0.038 Uani 1 1 d . U . . . O186 O 0.2969(5) 1.2865(4) 0.3817(4) 0.035 Uani 1 1 d . U . . . O187 O 0.0782(5) 1.2453(4) 0.3771(4) 0.034 Uani 1 1 d . U . . . O188 O 0.1691(5) 1.2303(3) 0.3067(3) 0.026 Uani 1 1 d . U . . . O189 O -0.0310(8) 1.2693(6) 0.2431(6) 0.066 Uani 1 1 d . U . . . O190 O 0.0800(5) 1.2385(4) 0.1610(4) 0.030 Uani 1 1 d . U . . . O191 O 0.1727(5) 1.1772(3) 0.1178(4) 0.029 Uani 1 1 d . U . . . O192 O 0.2946(4) 1.2599(3) 0.1402(3) 0.027 Uani 1 1 d . U . . . O193 O 0.3031(5) 1.2797(4) 0.2615(3) 0.029 Uani 1 1 d . U . . . O194 O 0.0029(6) 1.1829(5) 0.0113(5) 0.048 Uani 1 1 d . U . . . O195 O 0.0848(5) 1.0788(4) -0.0139(4) 0.031 Uani 1 1 d . U . . . O196 O 0.1682(5) 1.0073(3) 0.0157(4) 0.030 Uani 1 1 d . U . . . O197 O 0.3061(5) 1.0545(4) -0.0239(4) 0.032 Uani 1 1 d . U . . . O198 O 0.3110(5) 1.1573(3) 0.0569(4) 0.028 Uani 1 1 d . U . . . O199 O -0.0047(10) 0.9215(7) -0.0682(8) 0.090 Uani 1 1 d . U . . . O200 O 0.0876(5) 0.8592(4) -0.0005(4) 0.038 Uani 1 1 d . U . . . O201 O 0.1823(5) 0.8447(3) 0.0753(3) 0.028 Uani 1 1 d . U . . . O202 O 0.3058(5) 0.8299(3) 0.0003(4) 0.033 Uani 1 1 d . U . . . O203 O 0.3042(5) 0.9415(4) -0.0202(4) 0.036 Uani 1 1 d . U . . . O204 O 0.0099(6) 0.7487(4) 0.0544(4) 0.045 Uani 1 1 d . U . . . O205 O 0.0973(6) 0.7590(4) 0.1701(4) 0.039 Uani 1 1 d . U . . . O206 O 0.3153(6) 0.7479(4) 0.2150(4) 0.042 Uani 1 1 d . U . . . O207 O 0.3193(5) 0.7871(4) 0.1077(4) 0.036 Uani 1 1 d . U . . . O208 O 0.0819(7) 0.1870(5) 0.9160(5) 0.055 Uani 1 1 d . U . . . O209 O 0.1695(5) 0.2854(3) 0.9940(3) 0.030 Uani 1 1 d . U . . . O210 O 0.2486(5) 0.3679(3) 1.0102(3) 0.026 Uani 1 1 d . U . . . O211 O 0.3895(5) 0.3126(3) 1.0419(3) 0.030 Uani 1 1 d . U . . . O212 O 0.3956(5) 0.2390(4) 0.9350(4) 0.034 Uani 1 1 d . U . . . O213 O 0.2518(5) 0.2353(4) 0.8562(3) 0.030 Uani 1 1 d . U . . . O214 O 0.0629(13) 0.4085(10) 1.0808(10) 0.054 Uani 0.5 1 d . U P B 2 O215 O 0.0309(14) 0.4447(9) 0.9776(10) 0.055 Uani 0.5 1 d . U P B 1 O216 O 0.1569(5) 0.5043(3) 1.0678(4) 0.035 Uani 1 1 d . U . . . O217 O 0.2519(5) 0.5557(3) 1.0301(3) 0.029 Uani 1 1 d . U . . . O218 O 0.3722(5) 0.5470(3) 1.1181(4) 0.031 Uani 1 1 d . U . . . O219 O 0.3760(6) 0.4254(3) 1.0957(4) 0.034 Uani 1 1 d . U . . . O220 O 0.0889(6) 0.6479(4) 1.0616(4) 0.041 Uani 1 1 d . U . . . O221 O 0.1759(5) 0.6793(3) 0.9705(4) 0.030 Uani 1 1 d . U . . . O222 O 0.3995(5) 0.7074(4) 0.9696(4) 0.035 Uani 1 1 d . U . . . O223 O 0.3941(5) 0.6259(4) 1.0455(4) 0.030 Uani 1 1 d . U . . . O224 O 0.2598(5) 0.6527(3) 0.8979(4) 0.030 Uani 1 1 d . U . . . O225 O 0.0780(8) 0.7029(5) 0.8419(6) 0.059 Uani 1 1 d . U . . . O226 O 0.1683(6) 0.6508(4) 0.7507(4) 0.038 Uani 1 1 d . U . . . O227 O 0.3872(6) 0.6634(4) 0.7268(4) 0.036 Uani 1 1 d . U . . . O228 O 0.3933(5) 0.6955(4) 0.8512(4) 0.035 Uani 1 1 d . U . . . O229 O 0.2597(5) 0.5836(4) 0.7129(4) 0.035 Uani 1 1 d . U . . . O230 O 0.0705(12) 0.5744(8) 0.6331(9) 0.042 Uani 0.5 1 d . U P C 2 O231 O 0.0270(13) 0.4914(10) 0.6618(10) 0.055 Uani 0.5 1 d . U P C 1 O232 O 0.1613(6) 0.4729(4) 0.5940(4) 0.043 Uani 1 1 d . U . . . O233 O 0.2543(5) 0.4059(4) 0.6116(4) 0.035 Uani 1 1 d . U . . . O234 O 0.3773(6) 0.4574(4) 0.5623(4) 0.038 Uani 1 1 d . U . . . O235 O 0.3838(5) 0.5653(4) 0.6429(4) 0.033 Uani 1 1 d . U . . . O1W O 0.3958(6) 0.3599(4) 0.1890(4) 0.035 Uani 1 1 d . U . . . O2W O 0.8785(7) 0.6916(5) 0.3100(5) 0.055 Uani 1 1 d . U . . . O3W O 0.8589(9) 0.5605(6) 0.2305(6) 0.070 Uani 1 1 d . U . . . O4W O 0.4275(7) 0.6719(4) 0.1568(4) 0.049 Uani 1 1 d . U . . . O5W O 0.4179(6) 0.5091(4) 0.2403(4) 0.041 Uani 1 1 d . U . . . O6W O 0.4269(6) 0.4154(4) 0.3563(4) 0.040 Uani 1 1 d . U . . . O7W O 0.4457(7) 0.3688(5) 0.4813(4) 0.052 Uani 1 1 d . U . . . O8W O 0.4723(7) 0.5401(4) 0.5150(4) 0.047 Uani 1 1 d . U . . . O9W O 0.3792(7) 0.6646(4) 0.5926(5) 0.047 Uani 1 1 d . U . . . O10W O 0.5642(7) 0.7254(5) 0.6094(5) 0.051 Uani 1 1 d . U . . . O11W O 0.4270(7) 0.9621(5) 0.6043(5) 0.051 Uani 1 1 d . U . . . O12W O 0.4600(6) 1.1105(4) 0.6416(4) 0.044 Uani 1 1 d . U . . . O13W O 0.4270(7) 0.9308(4) 0.8565(5) 0.048 Uani 1 1 d . U . . . O14W O 0.4523(6) 1.0654(5) 0.7800(5) 0.051 Uani 1 1 d . U . . . O15W O 0.4490(7) 1.1179(4) 0.9229(4) 0.048 Uani 1 1 d . U . . . O16W O 0.4857(7) 0.8125(4) 0.8921(5) 0.050 Uani 1 1 d . U . . . O17W O 0.4476(7) 0.8067(5) 0.6447(5) 0.053 Uani 1 1 d . U . . . O18W O 0.4420(7) 0.6769(5) 0.4682(5) 0.052 Uani 1 1 d . U . . . O19W O 0.4947(8) 0.8111(5) 0.5059(5) 0.057 Uani 1 1 d . U . . . O20W O 0.3065(7) 0.7763(5) 0.5262(5) 0.054 Uani 1 1 d . U . . . O21W O 0.4537(6) 0.6712(4) 0.2924(4) 0.038 Uani 1 1 d . U . . . O22W O 0.4308(6) 0.7919(5) 0.7698(5) 0.048 Uani 1 1 d . U . . . O23W O 0.3526(6) 0.7084(4) 0.3730(4) 0.045 Uani 1 1 d . U . . . O24W O 0.9731(10) 0.6733(7) 0.1900(7) 0.084 Uani 1 1 d . U . . . O25W O -0.0352(9) 0.0710(7) 0.7292(7) 0.080 Uani 1 1 d . U . . . O26W O 0.0292(8) 0.0968(6) 0.8778(6) 0.065 Uani 1 1 d . U . . . O27W O 0.0559(8) 0.4921(6) 0.1567(6) 0.064 Uani 1 1 d . U . . . H27A H 0.024013 0.461474 0.151680 0.096 Uiso 1 1 d G . . . . H27B H 0.028450 0.518488 0.176255 0.096 Uiso 1 1 d G . . . . O28W O 0.9415(8) 0.4509(6) 0.4253(6) 0.073 Uani 1 1 d . U . . . O29W O 0.9145(9) 0.4146(7) 0.5576(7) 0.082 Uani 1 1 d . U . . . O30W O 0.9524(8) 0.7806(6) 0.4307(6) 0.067 Uani 1 1 d . U . . . O31W O -0.0311(10) 0.6507(6) 0.7006(7) 0.083 Uani 1 1 d . U . . . O32W O 0.9462(8) 0.7292(6) 0.5727(5) 0.064 Uani 1 1 d . U . . . P1 P 0.8073(2) 0.94255(14) 0.75722(18) 0.040 Uani 1 1 d . . . . . P2 P 0.58185(19) 0.92692(14) 0.75976(17) 0.037 Uani 1 1 d . . . . . P3 P 0.30241(17) 0.91495(12) 0.70882(11) 0.024 Uani 1 1 d . . . . . P4 P 0.07568(19) 0.91360(15) 0.71211(18) 0.041 Uani 1 1 d . . . . . P5 P 0.79018(18) 0.55624(16) 0.37761(14) 0.035 Uani 1 1 d . . . . . P6 P 0.56150(16) 0.55205(12) 0.37742(12) 0.023 Uani 1 1 d . . . . . P7 P 0.28151(16) 0.55569(12) 0.37615(14) 0.027 Uani 1 1 d . . . . . P8 P 0.05759(18) 0.52523(14) 0.33201(19) 0.040 Uani 1 1 d . . . . . 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 C1 0.034 0.034 0.029 0.007 0.011 0.004 C2 0.038 0.039 0.034 0.003 0.004 0.007 C3 0.039 0.034 0.027 0.006 0.006 0.006 C4 0.034 0.037 0.030 0.007 0.005 0.005 C5 0.035 0.035 0.034 0.011 0.007 0.004 C6 0.036 0.040 0.034 0.008 0.011 0.005 C7 0.037 0.035 0.034 0.016 0.005 0.005 C8 0.033 0.035 0.035 0.012 0.007 0.001 C9 0.031 0.032 0.033 0.012 0.006 0.002 C10 0.030 0.035 0.035 0.012 0.010 0.005 C11 0.032 0.033 0.034 0.012 0.010 0.004 C12 0.031 0.034 0.037 0.010 0.007 0.007 C13 0.033 0.031 0.030 0.004 0.002 0.007 C14 0.030 0.034 0.031 0.001 0.007 0.009 C15 0.036 0.040 0.035 0.005 0.007 0.001 C16 0.035 0.037 0.029 0.003 0.007 0.006 C17 0.033 0.031 0.029 0.013 0.008 0.001 C18 0.026 0.031 0.027 0.005 0.010 0.002 C19 0.027 0.031 0.026 0.009 0.008 0.005 C20 0.029 0.029 0.029 0.010 0.010 0.003 C21 0.027 0.029 0.028 0.007 0.013 0.003 C22 0.028 0.031 0.031 0.006 0.010 0.003 C23 0.027 0.033 0.030 0.003 0.006 0.001 C24 0.027 0.029 0.032 0.010 0.011 0.001 C25 0.027 0.030 0.033 0.008 0.012 0.003 C26 0.026 0.033 0.036 0.000 0.015 -0.003 C27 0.029 0.037 0.034 0.001 0.012 0.002 C28 0.032 0.045 0.036 0.001 0.014 0.000 C29 0.034 0.024 0.034 0.007 0.010 0.003 C30 0.032 0.028 0.038 0.008 0.013 -0.001 C31 0.033 0.027 0.037 0.008 0.014 0.001 C32 0.029 0.027 0.040 0.006 0.013 0.000 C33 0.029 0.029 0.043 0.014 0.010 0.003 C34 0.033 0.033 0.048 0.011 0.012 0.000 C35 0.028 0.032 0.037 0.006 0.011 0.010 C36 0.026 0.027 0.038 0.011 0.010 0.010 C37 0.026 0.029 0.038 0.015 0.013 0.010 C38 0.029 0.032 0.034 0.013 0.015 0.007 C39 0.038 0.034 0.040 0.008 0.013 0.000 C40 0.035 0.025 0.031 0.006 0.014 0.000 C41 0.046 0.025 0.031 0.008 0.013 0.002 C42 0.046 0.028 0.034 0.005 0.012 0.010 C43 0.031 0.029 0.031 0.002 0.010 0.005 C44 0.033 0.025 0.028 0.008 0.009 0.008 C45 0.033 0.021 0.029 0.009 0.004 0.006 C46 0.035 0.027 0.032 0.006 0.009 0.006 C47 0.033 0.027 0.034 0.011 0.006 0.006 C48 0.044 0.026 0.033 0.012 0.008 0.009 C49 0.039 0.029 0.033 0.013 0.008 0.007 C50 0.044 0.024 0.027 0.006 0.009 0.002 C51 0.041 0.028 0.024 0.005 0.003 0.003 C52 0.038 0.026 0.025 0.010 0.006 0.007 C53 0.039 0.027 0.025 0.006 0.008 0.005 C54 0.041 0.033 0.025 0.009 0.006 0.002 C55 0.043 0.034 0.027 0.004 0.006 0.003 C56 0.048 0.029 0.024 0.005 0.006 0.009 C57 0.045 0.026 0.024 0.005 0.006 0.008 C58 0.041 0.031 0.030 0.003 0.009 0.004 C59 0.046 0.032 0.029 0.000 0.008 0.010 C60 0.045 0.035 0.029 -0.001 0.005 0.010 C61 0.045 0.036 0.028 0.002 0.008 0.010 C62 0.044 0.036 0.030 0.001 0.007 0.007 C63 0.039 0.037 0.030 -0.002 0.011 0.009 C64 0.041 0.038 0.033 0.004 0.008 0.004 C65 0.041 0.040 0.037 -0.003 0.005 0.010 C66 0.025 0.027 0.039 0.010 0.014 0.012 C67 0.027 0.035 0.043 0.011 0.011 0.010 C68 0.027 0.034 0.032 0.018 0.011 0.009 C69 0.041 0.024 0.031 0.006 0.011 0.003 C70 0.044 0.022 0.034 0.004 0.007 0.004 C71 0.041 0.030 0.036 0.004 0.014 0.004 C72 0.044 0.027 0.027 0.003 0.011 -0.001 C73 0.047 0.028 0.030 0.001 0.013 0.003 C74 0.046 0.025 0.035 0.003 0.011 -0.001 C75 0.046 0.032 0.035 0.006 0.010 0.006 C76 0.049 0.032 0.045 0.003 0.007 0.002 C77 0.043 0.031 0.038 0.007 0.007 0.007 C78 0.042 0.030 0.041 0.006 0.011 0.008 C79 0.047 0.034 0.042 0.005 0.007 0.010 C80 0.046 0.031 0.040 0.001 0.006 0.005 C81 0.024 0.028 0.036 0.005 0.011 0.008 C82 0.029 0.025 0.033 0.004 0.011 0.007 C83 0.031 0.029 0.036 0.006 0.013 0.007 C84 0.027 0.027 0.030 0.005 0.006 0.008 C85 0.028 0.026 0.039 0.005 0.006 0.006 C86 0.026 0.022 0.034 0.004 0.011 0.007 C87 0.027 0.023 0.032 0.002 0.010 0.007 C88 0.031 0.021 0.029 0.002 0.010 0.001 C89 0.026 0.019 0.029 0.004 0.003 0.009 C90 0.028 0.023 0.026 0.005 0.011 0.003 C91 0.027 0.027 0.035 0.003 0.002 0.008 C92 0.037 0.033 0.049 0.000 -0.005 0.005 C93 0.025 0.026 0.023 0.004 0.006 0.001 C94 0.033 0.022 0.026 0.007 0.006 0.000 C95 0.032 0.021 0.026 0.007 0.004 0.005 C96 0.034 0.024 0.026 0.006 0.003 0.001 C97 0.028 0.024 0.024 0.008 0.003 0.008 C98 0.038 0.035 0.028 0.003 0.004 0.001 C99 0.034 0.029 0.024 0.002 0.002 0.004 C100 0.033 0.034 0.026 0.005 0.004 0.007 C101 0.037 0.033 0.023 0.006 0.002 0.007 C102 0.035 0.035 0.024 0.005 0.001 0.009 C103 0.034 0.040 0.031 0.002 0.004 0.013 C104 0.043 0.052 0.040 0.005 0.001 0.012 C105 0.038 0.036 0.025 0.006 0.004 0.008 C106 0.030 0.036 0.029 0.001 0.004 0.009 C107 0.036 0.037 0.030 0.002 0.005 0.011 C108 0.032 0.036 0.031 0.008 0.001 0.008 C109 0.033 0.041 0.044 0.008 0.003 0.009 C110 0.030 0.038 0.037 0.012 0.005 0.008 C111 0.028 0.036 0.035 0.008 0.005 0.007 C112 0.022 0.034 0.032 0.014 0.008 0.001 C113 0.027 0.033 0.031 0.012 0.007 0.006 C114 0.030 0.037 0.039 0.011 0.005 0.007 C115 0.029 0.041 0.043 0.006 0.012 0.007 C116 0.031 0.031 0.029 0.015 0.005 0.009 C117 0.026 0.031 0.035 0.013 0.012 0.005 C118 0.023 0.028 0.030 0.010 0.010 0.007 C119 0.021 0.030 0.029 0.008 0.013 0.005 C120 0.032 0.036 0.032 0.009 0.012 0.006 C121 0.028 0.040 0.037 0.005 0.009 0.003 C122 0.022 0.025 0.036 0.001 0.013 0.005 C123 0.023 0.029 0.035 0.004 0.007 0.004 C124 0.025 0.038 0.038 0.001 0.007 0.006 C125 0.023 0.029 0.036 0.006 0.010 0.006 C126 0.035 0.042 0.037 0.001 0.010 -0.001 C127 0.030 0.037 0.043 0.007 0.008 0.009 C128 0.030 0.034 0.038 0.010 0.007 0.011 C129 0.027 0.030 0.035 0.011 0.014 0.010 C130 0.032 0.033 0.034 0.005 0.013 0.009 C131 0.036 0.029 0.038 0.008 0.015 0.006 C132 0.034 0.033 0.040 0.011 0.013 0.010 C133 0.033 0.030 0.038 0.012 0.007 0.008 C134 0.033 0.031 0.036 0.006 0.011 0.007 C135 0.029 0.031 0.034 0.014 0.014 0.008 C136 0.028 0.026 0.031 0.019 0.009 0.011 C137 0.027 0.026 0.036 0.019 0.014 0.009 C138 0.033 0.035 0.027 0.002 0.006 0.006 C139 0.032 0.033 0.028 0.001 0.011 0.010 C140 0.037 0.036 0.030 -0.003 0.005 0.007 C141 0.037 0.036 0.031 -0.005 0.005 0.003 C142 0.036 0.044 0.033 0.003 0.002 0.004 C143 0.034 0.033 0.031 -0.002 0.008 0.003 C144 0.031 0.028 0.034 0.002 0.010 0.000 C145 0.036 0.028 0.034 0.010 0.014 0.006 C146 0.033 0.025 0.030 0.014 0.009 0.005 C147 0.035 0.029 0.033 0.009 0.010 0.005 C148 0.030 0.030 0.034 0.004 0.009 -0.001 C149 0.038 0.040 0.035 0.006 0.007 -0.001 C150 0.033 0.028 0.034 0.013 0.010 0.010 C151 0.026 0.027 0.027 0.013 0.009 0.003 C152 0.035 0.030 0.036 0.010 0.009 0.007 C153 0.024 0.025 0.032 0.014 0.008 0.008 C154 0.029 0.033 0.033 0.014 0.007 0.005 C155 0.046 0.032 0.039 0.011 0.004 0.010 C156 0.051 0.046 0.035 -0.006 0.002 0.010 C157 0.042 0.044 0.045 -0.003 0.004 0.008 C158 0.042 0.041 0.052 0.007 0.014 0.004 C159 0.029 0.033 0.034 0.014 0.015 0.009 C160 0.034 0.044 0.039 0.014 0.011 0.005 C161 0.040 0.038 0.047 0.011 0.015 0.004 C162 0.023 0.026 0.034 0.003 0.010 -0.002 C163 0.023 0.031 0.038 0.004 0.007 0.003 C164 0.030 0.033 0.037 0.007 0.008 0.004 C165 0.028 0.031 0.035 0.004 0.009 0.006 C166 0.038 0.045 0.053 0.001 0.009 0.004 C167 0.040 0.041 0.046 0.004 0.002 0.006 C168 0.043 0.045 0.044 0.004 0.005 0.003 Mo1 0.067 0.041 0.054 0.019 0.015 0.004 Mo2 0.042 0.025 0.055 0.011 0.005 0.007 Mo3 0.040 0.038 0.050 0.013 0.008 0.009 Mo4 0.035 0.032 0.063 0.006 0.007 0.013 Mo5 0.055 0.032 0.078 0.028 0.003 0.012 Mo6 0.037 0.037 0.038 0.013 -0.011 0.000 Mo7 0.049 0.025 0.041 0.008 0.014 0.004 Mo8 0.058 0.034 0.034 0.013 0.017 -0.002 Mo9 0.058 0.028 0.040 0.006 0.025 0.009 Mo10 0.036 0.024 0.044 0.016 0.010 0.006 Mo11 0.024 0.043 0.016 0.012 0.001 -0.006 Mo12 0.029 0.041 0.026 0.002 0.001 0.005 Mo13 0.052 0.030 0.031 0.013 -0.010 -0.001 Mo14 0.083 0.039 0.018 0.011 -0.001 -0.019 Mo15 0.046 0.031 0.023 0.009 0.007 -0.010 Mo16 0.029 0.026 0.041 0.011 -0.001 0.008 Mo17 0.033 0.024 0.037 0.004 0.000 0.005 Mo18 0.028 0.024 0.043 0.010 0.009 0.001 Mo19 0.049 0.033 0.055 0.011 0.026 0.004 Mo20 0.038 0.025 0.068 0.012 0.023 0.014 Na1 0.040 0.029 0.038 0.010 -0.007 -0.004 Na2 0.026 0.046 0.038 0.018 -0.005 -0.007 Na3 0.049 0.051 0.055 0.000 0.002 0.003 Na4 0.056 0.046 0.034 0.000 0.012 -0.004 Na5 0.058 0.044 0.091 0.014 0.039 0.007 Na6 0.069 0.051 0.045 0.002 -0.008 0.001 Na7 0.056 0.038 0.049 0.009 0.004 0.003 Na8 0.027 0.105 0.068 0.047 0.015 0.014 Na9 0.061 0.050 0.056 0.012 0.023 0.008 Na10 0.061 0.077 0.056 0.018 0.008 0.001 Na11 0.070 0.056 0.054 0.007 0.012 -0.002 Na12 0.108 0.068 0.110 0.024 0.044 0.015 Na13 0.059 0.087 0.099 0.042 0.009 -0.001 Na14 0.084 0.105 0.133 0.047 0.007 0.002 Na15 0.082 0.095 0.103 -0.011 0.000 -0.005 O33W 0.027 0.062 0.068 0.004 0.010 0.002 Na16 0.083 0.117 0.115 0.034 0.013 0.007 Na17 0.091 0.124 0.124 0.023 -0.002 -0.020 O1 0.039 0.042 0.030 0.007 0.005 -0.002 O2 0.050 0.043 0.040 0.009 0.001 0.002 O3 0.049 0.042 0.033 0.009 -0.001 -0.003 O4 0.040 0.041 0.035 0.013 0.009 -0.001 O5 0.038 0.037 0.032 0.012 0.005 0.002 O6 0.042 0.045 0.032 0.011 0.001 -0.002 O7 0.045 0.043 0.033 0.009 -0.002 -0.002 O8 0.045 0.045 0.033 0.011 0.007 -0.011 O9 0.042 0.041 0.037 0.007 0.009 0.000 O10 0.053 0.045 0.035 0.008 0.006 -0.009 O11 0.047 0.040 0.047 0.016 0.010 0.007 O12 0.048 0.031 0.076 -0.001 0.028 0.017 O13 0.048 0.038 0.055 0.009 0.010 0.008 O14 0.050 0.039 0.060 0.011 0.015 0.015 O15 0.055 0.044 0.056 0.014 0.014 0.005 O16 0.049 0.039 0.055 0.012 0.011 0.007 O17 0.048 0.039 0.061 0.008 0.012 0.010 O18 0.052 0.037 0.050 0.015 0.009 0.004 O19 0.048 0.044 0.051 0.015 0.005 0.005 O20 0.050 0.044 0.060 0.007 0.011 0.003 O21 0.053 0.043 0.060 0.016 0.010 0.013 O22 0.048 0.039 0.048 0.014 0.008 -0.001 O23 0.048 0.038 0.053 0.016 0.013 0.003 O24 0.055 0.041 0.054 0.008 0.009 0.007 O25 0.042 0.037 0.049 0.013 0.010 0.005 O26 0.046 0.039 0.052 0.009 0.003 0.010 O27 0.051 0.040 0.070 0.009 0.013 0.000 O28 0.036 0.044 0.041 0.012 0.008 0.005 O29 0.044 0.040 0.037 0.009 0.007 -0.003 O30 0.049 0.041 0.037 0.007 0.002 0.001 O31 0.059 0.037 0.057 0.002 -0.006 -0.013 O32 0.053 0.042 0.053 0.013 0.001 -0.001 O33 0.038 0.040 0.049 0.008 0.006 0.005 O34 0.051 0.042 0.064 0.012 0.016 0.011 O35 0.053 0.042 0.049 0.013 0.003 0.008 O36 0.041 0.061 0.040 0.005 -0.004 -0.005 O37 0.040 0.040 0.052 0.001 0.004 0.004 O38 0.043 0.041 0.056 0.007 0.008 0.003 O39 0.042 0.041 0.054 0.013 0.008 0.004 O40 0.042 0.039 0.048 0.006 0.008 0.007 O41 0.042 0.041 0.054 0.013 0.009 0.001 O42 0.049 0.043 0.054 0.009 0.012 -0.002 O43 0.046 0.044 0.050 0.008 0.002 0.003 O44 0.057 0.061 0.071 0.008 0.027 0.001 O45 0.052 0.036 0.061 0.011 0.009 0.013 O46 0.057 0.044 0.063 -0.001 -0.007 0.013 O47 0.048 0.041 0.060 0.013 0.015 0.011 O48 0.050 0.039 0.059 0.015 0.007 0.009 O49 0.065 0.049 0.065 0.019 -0.008 0.011 O50 0.059 0.043 0.070 0.013 0.011 0.004 O51 0.068 0.051 0.057 0.022 0.007 0.001 O52 0.047 0.042 0.055 0.006 0.005 0.007 O53 0.049 0.038 0.051 0.015 0.005 0.005 O54 0.039 0.037 0.052 0.012 0.009 0.005 O55 0.045 0.036 0.046 0.012 0.010 0.007 O56 0.051 0.041 0.051 0.014 0.009 0.003 O57 0.048 0.058 0.063 0.001 0.010 0.011 O58 0.041 0.040 0.034 0.004 0.003 -0.003 O59 0.082 0.052 0.055 0.010 0.014 -0.010 O60 0.051 0.046 0.063 0.004 0.012 0.009 O61 0.054 0.046 0.055 0.015 0.000 0.002 O62 0.051 0.040 0.050 0.012 0.002 0.004 O63 0.059 0.051 0.064 0.011 0.011 0.006 O64 0.043 0.042 0.044 0.012 0.008 -0.001 O65 0.061 0.046 0.052 0.005 0.013 0.004 O66 0.053 0.050 0.067 0.007 0.012 0.000 O67 0.049 0.042 0.052 0.026 0.005 0.011 O68 0.047 0.042 0.073 0.010 0.020 0.011 O69 0.059 0.041 0.062 0.012 0.015 0.009 O70 0.053 0.045 0.063 0.015 -0.001 -0.001 O71 0.052 0.046 0.059 0.014 0.006 0.000 O72 0.038 0.058 0.082 0.022 0.010 0.005 O73 0.055 0.043 0.056 0.016 0.018 0.002 O74 0.051 0.047 0.064 0.018 0.004 0.012 O75 0.053 0.043 0.050 0.011 0.006 0.004 O76 0.055 0.044 0.053 0.012 -0.002 0.001 O77 0.049 0.041 0.055 0.018 0.009 0.003 O78 0.043 0.043 0.079 0.017 0.003 0.018 O79 0.040 0.044 0.061 0.012 0.015 0.006 O80 0.049 0.045 0.060 0.008 0.004 0.001 O81 0.040 0.042 0.050 0.010 0.007 -0.004 O82 0.060 0.043 0.050 0.004 0.017 0.005 O83 0.054 0.049 0.034 0.007 0.004 -0.004 O84 0.039 0.049 0.043 0.009 -0.002 0.005 O85 0.053 0.054 0.043 0.013 -0.003 0.006 O86 0.049 0.044 0.050 0.008 0.015 0.002 O87 0.028 0.059 0.078 0.008 -0.001 0.002 O88 0.056 0.055 0.065 0.025 -0.007 0.017 O89 0.054 0.051 0.064 0.020 0.017 -0.005 O90 0.072 0.054 0.067 0.009 0.014 0.009 O91 0.061 0.042 0.044 0.019 -0.005 -0.001 O92 0.077 0.064 0.046 0.019 -0.021 -0.012 O93 0.074 0.085 0.099 0.019 -0.007 -0.002 O94 0.038 0.041 0.040 0.012 -0.010 0.001 O95 0.037 0.037 0.029 0.004 0.009 0.014 O96 0.032 0.044 0.035 0.006 0.007 0.018 O97 0.034 0.039 0.023 0.001 0.001 0.015 O98 0.055 0.069 0.064 0.001 0.005 0.006 O99 0.042 0.053 0.038 0.001 0.006 0.006 O100 0.031 0.032 0.025 0.005 -0.005 0.009 O101 0.038 0.048 0.021 0.005 0.009 0.012 O102 0.041 0.075 0.076 -0.001 0.012 0.015 O103 0.040 0.048 0.032 0.010 0.006 -0.004 O104 0.032 0.049 0.031 0.018 0.012 0.000 O105 0.033 0.036 0.027 0.016 0.007 0.017 O106 0.046 0.052 0.038 0.016 0.011 0.020 O107 0.029 0.039 0.043 0.012 0.005 0.017 O108 0.033 0.032 0.025 0.006 0.005 0.016 O109 0.049 0.033 0.045 0.024 0.009 0.008 O110 0.037 0.032 0.041 0.015 0.015 0.009 O111 0.031 0.039 0.034 0.005 0.004 0.005 O112 0.086 0.087 0.121 -0.012 -0.008 0.015 O113 0.037 0.045 0.043 0.014 0.006 0.015 O114 0.027 0.035 0.043 0.019 0.016 0.008 O115 0.026 0.032 0.037 0.013 0.006 0.008 O116 0.027 0.027 0.032 0.003 0.006 0.002 O117 0.030 0.047 0.045 0.008 0.004 -0.007 O118 0.029 0.040 0.029 0.003 0.003 0.001 O119 0.034 0.036 0.035 0.009 0.023 0.007 O120 0.031 0.035 0.036 0.007 0.013 0.007 O121 0.027 0.027 0.032 0.010 0.009 0.002 O122 0.060 0.086 0.065 0.004 0.007 0.007 O123 0.028 0.041 0.038 0.002 0.014 -0.002 O124 0.038 0.037 0.038 0.015 0.009 0.008 O125 0.033 0.035 0.032 0.007 0.002 0.012 O126 0.033 0.036 0.029 0.017 0.008 0.010 O127 0.032 0.060 0.074 -0.002 0.009 0.002 O128 0.032 0.034 0.040 0.013 0.018 -0.001 O129 0.041 0.034 0.030 0.000 -0.008 0.011 O130 0.034 0.036 0.036 0.006 0.006 0.006 O131 0.037 0.039 0.027 0.011 0.012 0.012 O132 0.048 0.052 0.046 0.000 0.008 0.024 O133 0.034 0.039 0.025 0.010 0.013 0.009 O134 0.050 0.037 0.029 0.006 0.011 0.007 O135 0.036 0.048 0.029 0.017 0.006 0.000 O136 0.033 0.048 0.043 0.002 0.017 0.013 O137 0.044 0.033 0.031 0.002 0.001 0.007 O138 0.074 0.074 0.096 0.005 0.004 0.011 O139 0.048 0.035 0.042 -0.003 0.002 0.009 O140 0.048 0.037 0.041 0.005 0.007 0.004 O141 0.046 0.034 0.041 0.006 0.014 0.007 O142 0.043 0.034 0.038 0.004 0.012 0.013 O143 0.061 0.062 0.060 -0.004 0.002 0.013 O144 0.043 0.039 0.038 0.007 0.006 0.013 O145 0.055 0.035 0.034 0.006 0.009 -0.003 O146 0.056 0.042 0.035 -0.003 0.015 0.000 O147 0.047 0.029 0.027 0.007 0.005 0.004 O148 0.047 0.033 0.033 0.006 0.008 0.000 O149 0.030 0.029 0.026 0.004 0.005 -0.005 O150 0.041 0.026 0.031 0.008 0.008 0.003 O151 0.037 0.027 0.019 0.003 0.005 0.002 O152 0.047 0.024 0.029 0.008 0.013 0.005 O153 0.070 0.054 0.053 -0.003 0.017 -0.007 O154 0.031 0.048 0.050 0.004 0.002 0.002 O155 0.044 0.034 0.047 0.007 -0.001 -0.002 O156 0.043 0.029 0.035 0.012 0.001 0.007 O157 0.039 0.031 0.035 0.017 0.016 0.004 O158 0.034 0.030 0.034 0.013 0.013 0.002 O159 0.036 0.058 0.041 0.014 0.022 0.009 O160 0.032 0.038 0.032 0.007 0.006 0.009 O161 0.017 0.030 0.038 0.017 0.010 0.016 O162 0.020 0.034 0.032 0.014 0.017 0.007 O163 0.027 0.025 0.033 0.013 0.011 0.008 O164 0.081 0.070 0.092 -0.003 0.023 0.003 O165 0.029 0.039 0.032 0.021 0.011 0.016 O166 0.034 0.032 0.038 0.009 0.020 0.007 O167 0.034 0.040 0.047 0.004 0.015 -0.003 O168 0.037 0.032 0.035 0.002 0.009 0.005 O169 0.049 0.056 0.059 0.013 0.019 0.006 O170 0.030 0.038 0.033 0.005 0.004 0.005 O171 0.042 0.037 0.024 0.003 0.012 0.010 O172 0.040 0.043 0.036 -0.002 0.010 0.003 O173 0.054 0.034 0.058 0.004 0.011 0.009 O174 0.043 0.028 0.040 0.008 0.005 0.002 O175 0.046 0.033 0.040 0.003 0.007 0.001 O176 0.052 0.043 0.043 0.003 0.006 0.006 O177 0.048 0.031 0.045 0.013 0.018 0.005 O178 0.054 0.028 0.041 0.006 0.008 0.002 O179 0.064 0.045 0.061 0.008 0.005 -0.001 O180 0.059 0.036 0.055 0.006 -0.002 0.006 O181 0.059 0.034 0.045 -0.001 0.007 0.008 O182 0.059 0.034 0.049 0.008 0.013 0.006 O183 0.052 0.027 0.040 0.004 0.020 0.006 O184 0.072 0.065 0.088 0.022 0.061 0.004 O185 0.042 0.040 0.031 0.009 -0.004 0.006 O186 0.036 0.037 0.032 0.000 0.012 -0.004 O187 0.032 0.033 0.044 0.016 0.014 0.011 O188 0.022 0.025 0.034 0.012 0.006 0.001 O189 0.051 0.075 0.073 0.013 0.008 0.014 O190 0.017 0.045 0.034 0.016 0.008 0.007 O191 0.023 0.030 0.038 0.008 0.010 0.011 O192 0.017 0.030 0.036 0.010 0.014 0.007 O193 0.019 0.036 0.034 0.010 0.011 0.001 O194 0.037 0.050 0.067 0.025 0.016 0.028 O195 0.023 0.030 0.043 0.011 0.005 0.013 O196 0.029 0.027 0.038 0.010 0.009 0.003 O197 0.026 0.034 0.039 0.008 0.012 0.005 O198 0.019 0.024 0.045 0.013 0.007 0.005 O199 0.077 0.079 0.105 0.022 -0.037 -0.007 O200 0.032 0.036 0.051 0.019 0.004 -0.005 O201 0.032 0.024 0.032 0.012 0.011 0.002 O202 0.035 0.023 0.043 0.007 0.015 0.003 O203 0.038 0.025 0.048 0.008 0.023 0.001 O204 0.049 0.047 0.037 0.007 -0.007 -0.011 O205 0.045 0.034 0.039 0.010 0.011 0.002 O206 0.054 0.037 0.039 0.010 0.009 0.015 O207 0.029 0.052 0.029 0.003 0.009 0.014 O208 0.051 0.050 0.064 0.004 0.014 -0.015 O209 0.036 0.027 0.022 -0.003 0.002 -0.010 O210 0.030 0.022 0.028 0.008 0.005 0.000 O211 0.034 0.031 0.026 0.009 0.003 -0.002 O212 0.032 0.039 0.031 0.004 0.002 0.003 O213 0.034 0.030 0.028 0.005 0.007 -0.001 O214 0.044 0.052 0.057 -0.004 -0.003 -0.021 O215 0.049 0.046 0.060 -0.014 -0.001 -0.012 O216 0.032 0.021 0.054 0.005 0.013 0.004 O217 0.033 0.022 0.032 0.004 0.010 0.006 O218 0.033 0.028 0.032 0.010 0.004 -0.004 O219 0.043 0.024 0.036 0.006 -0.003 0.005 O220 0.036 0.051 0.037 0.011 0.009 0.000 O221 0.034 0.027 0.036 0.017 0.011 0.012 O222 0.035 0.030 0.043 0.009 0.014 0.004 O223 0.026 0.032 0.033 0.006 0.010 0.000 O224 0.030 0.027 0.037 0.014 0.010 0.013 O225 0.056 0.052 0.069 0.015 0.004 0.010 O226 0.034 0.037 0.046 0.011 0.014 0.010 O227 0.038 0.036 0.038 0.013 0.012 0.003 O228 0.033 0.038 0.037 0.011 0.004 0.002 O229 0.034 0.035 0.040 0.012 0.009 0.006 O230 0.038 0.037 0.050 0.008 -0.001 0.014 O231 0.044 0.056 0.061 -0.001 0.011 0.003 O232 0.039 0.038 0.053 0.010 0.002 0.009 O233 0.035 0.035 0.035 0.004 0.003 0.007 O234 0.039 0.036 0.042 0.009 0.010 0.006 O235 0.022 0.032 0.049 0.008 0.016 0.002 O1W 0.041 0.034 0.035 0.012 0.012 -0.002 O2W 0.059 0.058 0.047 0.007 0.000 0.002 O3W 0.067 0.076 0.062 0.007 0.002 -0.002 O4W 0.065 0.036 0.044 0.014 -0.014 -0.009 O5W 0.041 0.041 0.041 0.013 -0.003 -0.003 O6W 0.035 0.037 0.050 0.014 0.001 0.006 O7W 0.060 0.056 0.038 0.000 0.004 0.022 O8W 0.050 0.046 0.045 0.012 0.006 0.000 O9W 0.050 0.043 0.050 0.012 0.011 0.005 O10W 0.056 0.046 0.052 0.009 0.005 0.006 O11W 0.058 0.047 0.051 0.013 0.009 0.003 O12W 0.043 0.043 0.046 0.008 0.015 0.000 O13W 0.053 0.041 0.052 0.013 0.011 0.002 O14W 0.045 0.049 0.060 0.013 0.000 0.020 O15W 0.061 0.040 0.046 0.016 0.003 0.013 O16W 0.056 0.037 0.055 0.009 -0.013 0.007 O17W 0.055 0.048 0.056 0.010 0.009 0.003 O18W 0.055 0.051 0.049 0.005 0.012 0.000 O19W 0.063 0.053 0.057 0.014 0.011 0.000 O20W 0.055 0.054 0.052 0.008 0.009 0.008 O21W 0.043 0.035 0.035 0.007 -0.002 0.001 O22W 0.047 0.047 0.051 0.012 0.007 0.000 O23W 0.046 0.042 0.048 0.010 0.008 0.001 O24W 0.075 0.080 0.091 0.004 0.016 -0.022 O25W 0.069 0.078 0.090 0.008 0.009 0.004 O26W 0.054 0.061 0.081 0.020 0.000 0.006 O27W 0.055 0.062 0.072 0.008 -0.003 0.002 O28W 0.063 0.077 0.083 0.030 0.001 -0.005 O29W 0.070 0.091 0.084 0.008 0.013 0.010 O30W 0.064 0.074 0.061 0.007 -0.001 0.014 O31W 0.079 0.068 0.097 0.003 0.001 -0.016 O32W 0.070 0.063 0.059 0.008 0.014 0.016 P1 0.028 0.028 0.069 0.018 0.014 0.009 P2 0.024 0.034 0.058 0.020 0.008 0.011 P3 0.024 0.030 0.020 0.006 0.002 0.004 P4 0.023 0.037 0.071 0.026 0.014 0.006 P5 0.020 0.050 0.033 0.011 -0.008 -0.002 P6 0.018 0.031 0.024 0.013 0.008 0.002 P7 0.016 0.024 0.042 0.004 0.006 0.002 P8 0.012 0.032 0.078 0.013 0.005 0.002 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 C16 C1 C13 109.0(10) . . ? O131 C1 C13 106.0(9) . . ? O131 C1 C16 112.4(10) . . ? O131 C2 C3 108.7(10) . . ? O136 C2 C3 111.0(11) . . ? O136 C2 O131 112.3(11) . . ? C2 C3 C4 109.6(11) . . ? O134 C3 C2 108.0(10) . . ? O134 C3 C4 108.4(10) . . ? C3 C4 C5 106.5(10) . . ? O135 C4 C3 110.8(10) . . ? O135 C4 C5 109.3(10) . . ? C4 C5 C6 110.7(10) . . ? O108 C5 C4 109.9(10) . . ? O108 C5 C6 107.7(10) . . ? C168 C6 C5 111.6(11) . . ? O136 C6 C5 110.9(11) . . ? O136 C6 C168 111.5(11) . . ? O107 C7 C8 112.2(10) . . ? O107 C7 O108 111.7(10) . . ? O108 C7 C8 107.0(10) . . ? C7 C8 C9 109.4(10) . . ? O103 C8 C7 112.2(10) . . ? O103 C8 C9 111.1(10) . . ? C10 C9 C8 109.0(10) . . ? O104 C9 C8 113.3(10) . . ? O104 C9 C10 110.1(10) . . ? C9 C10 C11 112.2(10) . . ? O105 C10 C9 106.8(10) . . ? O105 C10 C11 110.1(10) . . ? C12 C11 C10 115.7(10) . . ? O107 C11 C10 109.4(10) . . ? O107 C11 C12 106.5(10) . . ? O106 C12 C11 110.1(10) . . ? C14 C13 C1 107.5(9) . . ? O130 C13 C1 110.3(10) . . ? O130 C13 C14 111.3(10) . . ? C13 C14 C17 110.2(10) . . ? O129 C14 C13 108.0(10) . . ? O129 C14 C17 108.1(10) . . ? O132 C15 C16 105.8(10) . . ? C1 C16 C15 110.8(10) . . ? O133 C16 C1 113.1(10) . . ? O133 C16 C15 106.7(10) . . ? O126 C17 C14 111.6(10) . . ? O126 C17 O133 111.3(9) . . ? O133 C17 C14 109.6(10) . . ? C22 C18 C19 108.2(9) . . ? O126 C18 C19 107.3(9) . . ? O126 C18 C22 110.2(9) . . ? C20 C19 C18 109.9(9) . . ? O125 C19 C18 112.6(9) . . ? O125 C19 C20 106.7(9) . . ? C19 C20 C21 110.5(10) . . ? O124 C20 C19 113.5(9) . . ? O124 C20 C21 111.7(9) . . ? O121 C21 C20 106.3(9) . . ? O128 C21 C20 111.9(9) . . ? O128 C21 O121 110.3(9) . . ? C18 C22 C126 109.9(10) . . ? O128 C22 C18 111.6(10) . . ? O128 C22 C126 105.5(10) . . ? C24 C23 C27 110.7(10) . . ? O121 C23 C24 109.0(9) . . ? O121 C23 C27 110.8(10) . . ? C23 C24 C25 109.2(10) . . ? O120 C24 C23 110.8(9) . . ? O120 C24 C25 112.2(9) . . ? C24 C25 C26 109.9(10) . . ? O119 C25 C24 110.3(9) . . ? O119 C25 C26 107.1(9) . . ? O116 C26 C25 108.4(9) . . ? O116 C26 O123 110.7(10) . . ? O123 C26 C25 109.6(10) . . ? C23 C27 C28 112.4(11) . . ? O123 C27 C23 111.8(10) . . ? O123 C27 C28 105.6(10) . . ? O122 C28 C27 107.6(11) . . ? C40 C29 C43 111.0(10) . . ? O201 C29 C40 111.0(9) . . ? O201 C29 C43 105.9(9) . . ? O200 C30 C31 108.9(10) . . ? O200 C30 O201 112.1(10) . . ? O201 C30 C31 106.9(10) . . ? C30 C31 C32 113.3(10) . . ? O202 C31 C30 111.0(10) . . ? O202 C31 C32 109.0(10) . . ? C31 C32 C33 106.7(10) . . ? O203 C32 C31 111.0(10) . . ? O203 C32 C33 111.7(10) . . ? C34 C33 C32 109.7(10) . . ? O196 C33 C32 107.6(10) . . ? O196 C33 C34 109.4(10) . . ? C33 C34 C158 108.8(11) . . ? O200 C34 C33 110.6(10) . . ? O200 C34 C158 102.9(10) . . ? O195 C35 C36 108.5(9) . . ? O196 C35 C36 108.7(10) . . ? O196 C35 O195 110.8(9) . . ? C37 C36 C35 110.2(10) . . ? O197 C36 C35 110.0(9) . . ? O197 C36 C37 110.1(10) . . ? C38 C37 C36 111.3(10) . . ? O198 C37 C36 111.0(9) . . ? O198 C37 C38 109.3(9) . . ? C37 C38 C66 109.9(10) . . ? O191 C38 C37 109.8(10) . . ? O191 C38 C66 109.4(9) . . ? O204 C39 C40 111.3(10) . . ? C39 C40 C29 113.6(10) . . ? O205 C40 C29 109.8(10) . . ? O205 C40 C39 109.1(10) . . ? O174 C41 C42 106.9(10) . . ? O205 C41 C42 107.8(10) . . ? O205 C41 O174 111.0(10) . . ? C43 C42 C41 110.1(10) . . ? O206 C42 C41 108.1(10) . . ? O206 C42 C43 108.2(11) . . ? C42 C43 C29 106.4(10) . . ? O207 C43 C29 107.6(9) . . ? O207 C43 C42 112.0(10) . . ? C151 C44 C153 110.5(9) . . ? O158 C44 C151 111.1(9) . . ? O158 C44 C153 107.7(9) . . ? O157 C45 C46 111.1(9) . . ? O157 C45 O158 111.1(9) . . ? O158 C45 C46 107.2(9) . . ? C47 C46 C45 108.3(10) . . ? O156 C46 C45 109.3(9) . . ? O156 C46 C47 113.9(10) . . ? C46 C47 C48 108.7(10) . . ? O155 C47 C46 108.2(10) . . ? O155 C47 C48 109.7(10) . . ? C49 C48 C47 109.4(10) . . ? O152 C48 C47 105.9(10) . . ? O152 C48 C49 109.6(10) . . ? C48 C49 C155 116.4(10) . . ? O157 C49 C48 110.2(10) . . ? O157 C49 C155 104.0(10) . . ? O151 C50 C51 109.9(9) . . ? O152 C50 C51 107.3(10) . . ? O152 C50 O151 109.7(10) . . ? C50 C51 C52 107.5(10) . . ? O150 C51 C50 111.8(10) . . ? O150 C51 C52 113.4(10) . . ? C53 C52 C51 110.2(10) . . ? O149 C52 C51 107.5(9) . . ? O149 C52 C53 111.1(9) . . ? C52 C53 C54 113.0(10) . . ? O147 C53 C52 105.4(9) . . ? O147 C53 C54 108.4(10) . . ? C55 C54 C53 114.1(10) . . ? O151 C54 C53 109.2(10) . . ? O151 C54 C55 106.3(10) . . ? O148 C55 C54 113.1(11) . . ? O144 C56 C57 109.3(10) . . ? O147 C56 C57 108.2(10) . . ? O147 C56 O144 111.9(10) . . ? C58 C57 C56 112.8(10) . . ? O145 C57 C56 108.8(9) . . ? O145 C57 C58 108.1(10) . . ? C57 C58 C59 109.3(10) . . ? O146 C58 C57 111.1(10) . . ? O146 C58 C59 107.0(10) . . ? C58 C59 C60 108.5(10) . . ? O142 C59 C58 108.6(11) . . ? O142 C59 C60 111.3(11) . . ? C59 C60 C156 116.4(11) . . ? O144 C60 C59 110.9(11) . . ? O144 C60 C156 106.8(10) . . ? O139 C61 C62 109.4(10) . . ? O142 C61 C62 108.6(11) . . ? O142 C61 O139 109.7(10) . . ? C61 C62 C63 111.9(11) . . ? O140 C62 C61 109.3(10) . . ? O140 C62 C63 111.5(11) . . ? C62 C63 C64 106.4(11) . . ? O141 C63 C62 109.1(11) . . ? O141 C63 C64 112.1(10) . . ? C65 C64 C63 110.5(11) . . ? O137 C64 C63 103.3(10) . . ? O137 C64 C65 112.0(11) . . ? C64 C65 C157 110.4(11) . . ? O139 C65 C64 110.2(12) . . ? O139 C65 C157 106.7(11) . . ? C67 C66 C38 114.2(10) . . ? O195 C66 C38 110.5(9) . . ? O195 C66 C67 105.6(10) . . ? O194 C67 C66 109.1(9) . . ? O190 C68 C137 110.5(10) . . ? O190 C68 O191 113.0(9) . . ? O191 C68 C137 106.7(9) . . ? C72 C69 C70 111.0(10) . . ? O174 C69 C70 112.2(10) . . ? O174 C69 C72 107.7(10) . . ? C71 C70 C69 110.4(10) . . ? O177 C70 C69 111.2(10) . . ? O177 C70 C71 109.4(11) . . ? O173 C71 C70 111.7(10) . . ? C74 C72 C69 110.9(10) . . ? O175 C72 C69 113.2(10) . . ? O175 C72 C74 107.8(11) . . ? O177 C73 C74 109.3(10) . . ? O177 C73 O178 110.7(11) . . ? O178 C73 C74 109.6(10) . . ? C72 C74 C73 110.5(11) . . ? O176 C74 C72 112.3(11) . . ? O176 C74 C73 109.9(10) . . ? C80 C75 C77 106.7(11) . . ? O178 C75 C77 107.6(11) . . ? O178 C75 C80 108.7(11) . . ? O179 C76 C77 105.1(12) . . ? C75 C77 C76 117.0(11) . . ? O182 C77 C75 109.3(11) . . ? O182 C77 C76 105.0(11) . . ? O182 C78 C79 109.0(11) . . ? O183 C78 C79 108.0(11) . . ? O183 C78 O182 110.8(11) . . ? C78 C79 C80 107.0(11) . . ? O181 C79 C78 110.3(11) . . ? O181 C79 C80 109.8(11) . . ? C75 C80 C79 109.0(11) . . ? O180 C80 C75 109.4(11) . . ? O180 C80 C79 108.8(11) . . ? C86 C81 C82 107.1(9) . . ? O223 C81 C82 111.5(9) . . ? O223 C81 C86 108.2(9) . . ? C83 C82 C81 109.5(10) . . ? C83 C82 O222 115.5(10) . . ? O222 C82 C81 109.8(9) . . ? C82 C83 O224 106.2(9) . . ? O221 C83 C82 114.5(10) . . ? O221 C83 O224 109.8(10) . . ? C85 C84 C86 113.0(10) . . ? O221 C84 C85 106.3(9) . . ? O221 C84 C86 109.3(9) . . ? O220 C85 C84 114.9(10) . . ? C81 C86 C84 112.2(10) . . ? O217 C86 C81 105.1(8) . . ? O217 C86 C84 109.2(9) . . ? O216 C87 C88 109.1(9) . . ? O217 C87 C88 108.7(9) . . ? O217 C87 O216 111.7(10) . . ? C89 C88 C87 111.5(9) . . ? O218 C88 C87 108.6(9) . . ? O218 C88 C89 111.5(9) . . ? C88 C89 C90 109.2(9) . . ? O219 C89 C88 109.3(9) . . ? O219 C89 C90 112.8(9) . . ? C89 C90 C91 111.3(9) . . ? O210 C90 C89 108.2(8) . . ? O210 C90 C91 109.7(9) . . ? C92 C91 C90 110.2(10) . . ? O216 C91 C90 108.1(9) . . ? O216 C91 C92 108.2(10) . . ? C91 C92 O214 105.6(11) . . ? O215 C92 C91 105.7(14) . . ? O209 C93 C94 107.8(9) . . ? O210 C93 C94 109.2(9) . . ? O210 C93 O209 110.9(9) . . ? C95 C94 C93 111.9(9) . . ? O211 C94 C93 107.7(9) . . ? O211 C94 C95 110.4(9) . . ? C94 C95 C96 107.5(9) . . ? O212 C95 C94 109.5(9) . . ? O212 C95 C96 109.9(9) . . ? C97 C96 C95 112.5(9) . . ? O213 C96 C95 109.1(9) . . ? O213 C96 C97 108.1(9) . . ? C96 C97 C98 116.5(10) . . ? O209 C97 C96 108.0(9) . . ? O209 C97 C98 106.3(9) . . ? O208 C98 C97 112.2(10) . . ? O99 C99 C100 107.7(9) . . ? O99 C99 O213 112.3(10) . . ? O213 C99 C100 107.3(10) . . ? C101 C100 C99 110.3(10) . . ? O100 C100 C99 110.7(9) . . ? O100 C100 C101 110.3(10) . . ? C100 C101 C102 109.1(10) . . ? O101 C101 C100 111.1(10) . . ? O101 C101 C102 108.0(9) . . ? C101 C102 C103 108.5(9) . . ? O97 C102 C101 107.0(10) . . ? O97 C102 C103 110.1(10) . . ? C104 C103 C102 111.4(10) . . ? O99 C103 C102 110.2(10) . . ? O99 C103 C104 107.6(12) . . ? O98 C104 C103 112.4(12) . . ? O94 C105 C107 106.9(10) . . ? O94 C105 O97 110.7(10) . . ? O97 C105 C107 108.0(10) . . ? C107 C106 C108 108.1(10) . . ? O96 C106 C107 111.1(10) . . ? O96 C106 C108 107.4(10) . . ? C106 C107 C105 110.2(10) . . ? O95 C107 C105 110.0(10) . . ? O95 C107 C106 109.7(10) . . ? C109 C108 C106 110.5(10) . . ? O233 C108 C106 106.1(10) . . ? O233 C108 C109 111.5(10) . . ? C108 C109 C167 110.8(11) . . ? O94 C109 C108 111.7(11) . . ? O94 C109 C167 104.4(11) . . ? O232 C110 C111 111.6(11) . . ? O232 C110 O233 113.2(11) . . ? O233 C110 C111 106.3(10) . . ? C112 C111 C110 109.9(10) . . ? O234 C111 C110 112.6(10) . . ? O234 C111 C112 112.0(10) . . ? C111 C112 C113 108.7(10) . . ? O235 C112 C111 112.2(9) . . ? O235 C112 C113 107.0(9) . . ? C114 C113 C112 109.9(10) . . ? O229 C113 C112 107.5(9) . . ? O229 C113 C114 112.3(9) . . ? C113 C114 C115 112.1(11) . . ? O232 C114 C113 109.2(10) . . ? O232 C114 C115 108.3(10) . . ? O230 C115 C114 112.4(13) . . ? O231 C115 C114 111.7(14) . . ? O226 C116 C117 110.1(10) . . ? O229 C116 C117 107.8(9) . . ? O229 C116 O226 114.5(10) . . ? C118 C117 C116 109.0(9) . . ? O227 C117 C116 109.1(9) . . ? O227 C117 C118 110.9(9) . . ? C119 C118 C117 108.2(9) . . ? O228 C118 C117 110.9(9) . . ? O228 C118 C119 109.5(9) . . ? C120 C119 C118 110.1(9) . . ? O224 C119 C118 106.9(9) . . ? O224 C119 C120 110.1(9) . . ? C119 C120 C121 112.1(10) . . ? O226 C120 C119 110.1(10) . . ? O226 C120 C121 107.0(10) . . ? O225 C121 C120 109.6(11) . . ? C123 C122 C162 109.7(10) . . ? O115 C122 C123 111.3(9) . . ? O115 C122 C162 109.0(8) . . ? C122 C123 C125 110.7(10) . . ? O116 C123 C122 107.0(9) . . ? O116 C123 C125 108.8(9) . . ? O117 C124 C125 109.0(9) . . ? C124 C125 C123 114.0(10) . . ? C124 C125 O118 106.7(10) . . ? O118 C125 C123 108.5(9) . . ? O127 C126 C22 109.2(10) . . ? C165 C127 C166 112.5(11) . . ? O113 C127 C165 109.9(11) . . ? O113 C127 C166 100.7(11) . . ? O105 C128 C129 109.3(10) . . ? O113 C128 C129 108.9(10) . . ? O113 C128 O105 111.4(10) . . ? C164 C129 C128 109.8(10) . . ? O109 C129 C128 112.4(10) . . ? O109 C129 C164 112.0(10) . . ? C134 C130 C131 102.9(9) . . ? O185 C130 C131 107.9(10) . . ? O185 C130 C134 113.8(11) . . ? C132 C131 C130 115.5(11) . . ? O183 C131 C130 104.6(9) . . ? O183 C131 C132 109.3(10) . . ? C131 C132 C161 113.5(11) . . ? O187 C132 C131 110.4(11) . . ? O187 C132 C161 103.9(10) . . ? O187 C133 C134 109.0(10) . . ? O188 C133 C134 108.9(9) . . ? O188 C133 O187 113.1(10) . . ? C130 C134 C133 110.5(10) . . ? O186 C134 C130 107.7(10) . . ? O186 C134 C133 108.1(10) . . ? C136 C135 C159 107.8(9) . . ? O188 C135 C136 106.7(9) . . ? O188 C135 C159 108.5(9) . . ? C135 C136 C137 109.6(9) . . ? O193 C136 C135 111.5(9) . . ? O193 C136 C137 106.9(9) . . ? C136 C137 C68 107.4(9) . . ? O192 C137 C68 108.4(9) . . ? O192 C137 C136 113.1(9) . . ? C139 C138 C143 108.9(10) . . ? O170 C138 C139 108.9(9) . . ? O170 C138 C143 108.6(10) . . ? C140 C139 C138 108.3(10) . . ? O171 C139 C138 107.0(10) . . ? O171 C139 C140 111.2(10) . . ? O137 C140 C139 108.1(10) . . ? O137 C140 O172 112.2(10) . . ? O172 C140 C139 111.0(11) . . ? C143 C141 C142 113.8(12) . . ? O172 C141 C142 104.1(10) . . ? O172 C141 C143 111.6(10) . . ? O169 C142 C141 114.6(11) . . ? C141 C143 C138 110.1(11) . . ? O168 C143 C138 105.9(10) . . ? O168 C143 C141 110.5(10) . . ? O167 C144 C145 107.6(10) . . ? O167 C144 O168 110.3(9) . . ? O168 C144 C145 107.8(9) . . ? C146 C145 C144 108.9(10) . . ? O166 C145 C144 107.1(9) . . ? O166 C145 C146 113.6(10) . . ? C147 C146 C145 110.7(10) . . ? O165 C146 C145 109.1(9) . . ? O165 C146 C147 110.1(9) . . ? C146 C147 C148 109.2(10) . . ? O163 C147 C146 109.2(10) . . ? O163 C147 C148 108.9(9) . . ? C149 C148 C147 111.8(10) . . ? O167 C148 C147 107.5(10) . . ? O167 C148 C149 106.5(10) . . ? O164 C149 C148 114.7(12) . . ? O162 C150 C154 106.5(9) . . ? O163 C150 C154 109.2(10) . . ? O163 C150 O162 109.4(9) . . ? C44 C151 C152 113.9(10) . . ? O162 C151 C44 111.3(9) . . ? O162 C151 C152 106.8(9) . . ? O159 C152 C151 111.5(10) . . ? C154 C153 C44 107.4(9) . . ? O160 C153 C44 108.7(9) . . ? O160 C153 C154 112.7(9) . . ? C153 C154 C150 112.5(10) . . ? O161 C154 C150 108.3(9) . . ? O161 C154 C153 110.2(9) . . ? O153 C155 C49 90.2(14) . . ? O154 C155 C49 112.5(12) . . ? O143 C156 C60 115.1(14) . . ? O138 C157 C65 116.8(16) . . ? O199 C158 C34 109.6(12) . . ? C160 C159 C135 111.7(10) . . ? O190 C159 C135 105.6(9) . . ? O190 C159 C160 109.9(10) . . ? O189 C160 C159 117.5(12) . . ? O184 C161 C132 115.1(12) . . ? C122 C162 C163 109.6(9) . . ? O114 C162 C122 110.3(9) . . ? O114 C162 C163 111.3(9) . . ? O111 C163 C162 108.2(10) . . ? O111 C163 O118 114.6(10) . . ? O118 C163 C162 109.1(10) . . ? C129 C164 C165 111.4(10) . . ? O110 C164 C129 110.6(10) . . ? O110 C164 C165 111.8(10) . . ? C127 C165 C164 110.5(10) . . ? O111 C165 C127 110.8(10) . . ? O111 C165 C164 106.9(10) . . ? O112 C166 C127 118.3(15) . . ? O93 C167 C109 115.7(13) . . ? O102 C168 C6 115.1(12) . . ? O14 Mo1 O48 79.8(4) . . ? O15 Mo1 O14 72.4(5) . . ? O15 Mo1 O48 80.9(4) . . ? O15 Mo1 O69 145.2(5) . . ? O51 Mo1 O14 167.2(5) . . ? O51 Mo1 O15 100.2(5) . . ? O51 Mo1 O48 88.8(5) . . ? O51 Mo1 O69 102.1(5) . . ? O69 Mo1 O14 80.3(5) . . ? O69 Mo1 O48 73.1(4) . . ? O90 Mo1 O14 89.6(5) . . ? O90 Mo1 O15 102.2(6) . . ? O90 Mo1 O48 167.5(6) . . ? O90 Mo1 O51 102.3(6) . . ? O90 Mo1 O69 98.7(6) . . ? O11 Mo2 O13 101.0(5) . . ? O11 Mo2 O14 159.0(4) . . ? O11 Mo2 O15 92.7(5) . . ? O11 Mo2 O16 93.8(4) . . ? O12 Mo2 O11 104.5(5) . . ? O12 Mo2 O13 98.9(5) . . ? O12 Mo2 O14 91.6(4) . . ? O12 Mo2 O15 101.6(5) . . ? O12 Mo2 O16 160.9(5) . . ? O13 Mo2 O14 89.4(4) . . ? O13 Mo2 O15 151.6(4) . . ? O13 Mo2 O16 71.9(4) . . ? O15 Mo2 O14 70.6(4) . . ? O15 Mo2 O16 82.6(4) . . ? O16 Mo2 O14 72.0(4) . . ? O13 Mo3 O16 70.5(4) . . ? O13 Mo3 O34 75.7(4) . . ? O13 Mo3 O45 148.5(5) . . ? O34 Mo3 O16 85.0(4) . . ? O45 Mo3 O16 87.0(4) . . ? O45 Mo3 O34 80.7(4) . . ? O66 Mo3 O13 98.1(5) . . ? O66 Mo3 O16 166.9(5) . . ? O66 Mo3 O34 86.1(5) . . ? O66 Mo3 O45 100.9(5) . . ? O67 Mo3 O13 99.8(5) . . ? O67 Mo3 O16 86.2(4) . . ? O67 Mo3 O34 171.1(5) . . ? O67 Mo3 O45 100.4(5) . . ? O67 Mo3 O66 102.3(5) . . ? O17 Mo4 Na7 44.4(3) . . ? O17 Mo4 O47 87.2(4) . . ? O21 Mo4 Na7 89.1(4) . . ? O21 Mo4 O17 78.0(5) . . ? O21 Mo4 O47 71.0(4) . . ? O45 Mo4 Na7 91.4(3) . . ? O45 Mo4 O17 82.1(4) . . ? O45 Mo4 O21 151.0(5) . . ? O45 Mo4 O47 87.2(4) . . ? O46 Mo4 Na7 143.4(4) . . ? O46 Mo4 O17 172.0(5) . . ? O46 Mo4 O21 98.7(5) . . ? O46 Mo4 O45 98.0(5) . . ? O46 Mo4 O47 84.8(5) . . ? O47 Mo4 Na7 131.2(3) . . ? O60 Mo4 Na7 41.7(4) . . ? O60 Mo4 O17 86.1(5) . . ? O60 Mo4 O21 99.0(5) . . ? O60 Mo4 O45 100.6(5) . . ? O60 Mo4 O46 101.7(6) . . ? O60 Mo4 O47 169.0(5) . . ? O21 Mo5 O47 73.4(4) . . ? O21 Mo5 O48 87.8(4) . . ? O47 Mo5 O48 71.6(4) . . ? O49 Mo5 O21 99.0(6) . . ? O49 Mo5 O47 158.5(5) . . ? O49 Mo5 O48 88.3(5) . . ? O49 Mo5 O50 104.1(6) . . ? O49 Mo5 O69 99.7(6) . . ? O50 Mo5 O21 100.5(5) . . ? O50 Mo5 O47 97.1(5) . . ? O50 Mo5 O48 163.6(5) . . ? O50 Mo5 O69 94.3(5) . . ? O69 Mo5 O21 152.5(5) . . ? O69 Mo5 O47 82.0(4) . . ? O69 Mo5 O48 72.8(4) . . ? O61 Mo6 O53 167.0(5) . . ? O61 Mo6 O62 98.3(5) . . ? O61 Mo6 O70 87.9(5) . . ? O61 Mo6 O75 99.9(5) . . ? O61 Mo6 O76 103.9(5) . . ? O62 Mo6 O53 69.3(4) . . ? O62 Mo6 O70 74.8(4) . . ? O70 Mo6 O53 85.1(4) . . ? O75 Mo6 O53 86.4(5) . . ? O75 Mo6 O62 99.7(5) . . ? O75 Mo6 O70 171.2(5) . . ? O75 Mo6 O76 98.3(5) . . ? O76 Mo6 O53 86.3(4) . . ? O76 Mo6 O62 148.4(5) . . ? O76 Mo6 O70 83.7(5) . . ? O20 Mo7 Na14 33.1(4) . . ? O20 Mo7 O55 172.6(5) . . ? O20 Mo7 O56 101.1(5) . . ? O20 Mo7 O71 88.2(5) . . ? O20 Mo7 O76 101.8(5) . . ? O35 Mo7 Na14 108.7(4) . . ? O35 Mo7 O20 100.3(5) . . ? O35 Mo7 O55 86.4(4) . . ? O35 Mo7 O56 98.7(5) . . ? O35 Mo7 O71 166.3(5) . . ? O35 Mo7 O76 100.9(5) . . ? O55 Mo7 Na14 141.4(3) . . ? O55 Mo7 O71 84.6(4) . . ? O56 Mo7 Na14 68.2(4) . . ? O56 Mo7 O55 74.6(4) . . ? O56 Mo7 O71 69.0(4) . . ? O71 Mo7 Na14 72.9(3) . . ? O76 Mo7 Na14 128.6(4) . . ? O76 Mo7 O55 79.7(4) . . ? O76 Mo7 O56 146.5(4) . . ? O76 Mo7 O71 87.6(4) . . ? O19 Mo8 O18 88.3(5) . . ? O19 Mo8 O56 90.3(5) . . ? O19 Mo8 O71 153.4(5) . . ? O19 Mo8 O73 101.4(5) . . ? O19 Mo8 O89 103.4(6) . . ? O56 Mo8 O18 85.5(4) . . ? O56 Mo8 O71 72.7(4) . . ? O71 Mo8 O18 70.5(4) . . ? O73 Mo8 O18 70.1(4) . . ? O73 Mo8 O56 152.4(4) . . ? O73 Mo8 O71 86.6(5) . . ? O89 Mo8 O18 164.3(5) . . ? O89 Mo8 O56 104.6(5) . . ? O89 Mo8 O71 100.7(5) . . ? O89 Mo8 O73 97.0(5) . . ? O18 Mo9 O77 79.4(4) . . ? O23 Mo9 O18 81.5(4) . . ? O23 Mo9 O73 145.5(5) . . ? O23 Mo9 O77 71.5(4) . . ? O24 Mo9 O18 88.9(4) . . ? O24 Mo9 O23 99.1(5) . . ? O24 Mo9 O73 101.9(5) . . ? O24 Mo9 O77 165.8(5) . . ? O63 Mo9 O18 167.0(5) . . ? O63 Mo9 O23 101.8(5) . . ? O63 Mo9 O24 102.8(6) . . ? O63 Mo9 O73 99.8(5) . . ? O63 Mo9 O77 89.7(5) . . ? O73 Mo9 O18 71.9(4) . . ? O73 Mo9 O77 82.1(4) . . ? O22 Mo10 O23 97.3(5) . . ? O22 Mo10 O53 98.0(4) . . ? O22 Mo10 O62 102.2(5) . . ? O22 Mo10 O74 105.5(5) . . ? O22 Mo10 O77 165.4(4) . . ? O23 Mo10 O53 81.7(4) . . ? O23 Mo10 O77 70.6(4) . . ? O53 Mo10 O77 72.6(4) . . ? O62 Mo10 O23 150.2(4) . . ? O62 Mo10 O53 73.6(4) . . ? O62 Mo10 O77 86.1(4) . . ? O74 Mo10 O23 100.2(5) . . ? O74 Mo10 O53 155.9(5) . . ? O74 Mo10 O62 96.0(5) . . ? O74 Mo10 O77 85.2(5) . . ? O5 Mo11 O1 70.8(3) . . ? O6 Mo11 O1 88.5(4) . . ? O6 Mo11 O5 73.0(4) . . ? O7 Mo11 O1 164.5(4) . . ? O7 Mo11 O5 98.0(4) . . ? O7 Mo11 O6 98.6(4) . . ? O7 Mo11 O9 97.4(4) . . ? O8 Mo11 O1 90.3(4) . . ? O8 Mo11 O5 158.8(4) . . ? O8 Mo11 O6 97.8(4) . . ? O8 Mo11 O7 102.3(5) . . ? O8 Mo11 O9 100.8(4) . . ? O9 Mo11 O1 71.0(4) . . ? O9 Mo11 O5 82.4(4) . . ? O9 Mo11 O6 152.2(4) . . ? O6 Mo12 O5 70.5(4) . . ? O6 Mo12 O84 75.8(4) . . ? O30 Mo12 O5 84.4(4) . . ? O30 Mo12 O6 147.5(4) . . ? O30 Mo12 O84 81.7(4) . . ? O57 Mo12 O5 166.8(5) . . ? O57 Mo12 O6 98.3(5) . . ? O57 Mo12 O30 103.2(5) . . ? O57 Mo12 O84 85.8(5) . . ? O58 Mo12 O5 88.2(4) . . ? O58 Mo12 O6 99.6(4) . . ? O58 Mo12 O30 99.9(4) . . ? O58 Mo12 O57 100.9(5) . . ? O58 Mo12 O84 172.5(4) . . ? O84 Mo12 O5 84.7(3) . . ? O3 Mo13 O2 69.4(4) . . ? O3 Mo13 O29 77.3(4) . . ? O29 Mo13 O2 88.1(3) . . ? O30 Mo13 O2 85.7(4) . . ? O30 Mo13 O3 146.1(4) . . ? O30 Mo13 O29 79.3(4) . . ? O85 Mo13 O2 83.9(5) . . ? O85 Mo13 O3 98.8(5) . . ? O85 Mo13 O29 171.9(5) . . ? O85 Mo13 O30 101.1(5) . . ? O85 Mo13 O91 103.7(5) . . ? O91 Mo13 O2 167.2(5) . . ? O91 Mo13 O3 98.9(5) . . ? O91 Mo13 O29 84.0(4) . . ? O91 Mo13 O30 102.6(5) . . ? O2 Mo14 O4 73.3(3) . . ? O3 Mo14 O2 74.5(4) . . ? O3 Mo14 O4 86.7(4) . . ? O3 Mo14 O83 152.1(4) . . ? O59 Mo14 O2 158.8(5) . . ? O59 Mo14 O3 98.0(5) . . ? O59 Mo14 O4 86.7(5) . . ? O59 Mo14 O83 98.1(5) . . ? O59 Mo14 O92 107.3(7) . . ? O83 Mo14 O2 82.4(4) . . ? O83 Mo14 O4 71.6(4) . . ? O92 Mo14 O2 93.7(5) . . ? O92 Mo14 O3 100.5(5) . . ? O92 Mo14 O4 163.0(5) . . ? O92 Mo14 O83 96.3(5) . . ? O4 Mo15 O1 80.8(3) . . ? O9 Mo15 O1 72.3(4) . . ? O9 Mo15 O4 82.0(4) . . ? O10 Mo15 O1 89.1(4) . . ? O10 Mo15 O4 167.9(5) . . ? O10 Mo15 O9 101.3(4) . . ? O10 Mo15 O82 102.7(5) . . ? O10 Mo15 O83 98.4(5) . . ? O82 Mo15 O1 166.8(4) . . ? O82 Mo15 O4 88.1(4) . . ? O82 Mo15 O9 99.2(5) . . ? O82 Mo15 O83 102.4(5) . . ? O83 Mo15 O1 81.4(4) . . ? O83 Mo15 O4 73.6(4) . . ? O83 Mo15 O9 146.6(4) . . ? O32 Mo16 O33 82.1(4) . . ? O32 Mo16 O41 85.6(4) . . ? O32 Mo16 O42 147.6(5) . . ? O33 Mo16 O41 86.1(4) . . ? O42 Mo16 O33 76.1(4) . . ? O42 Mo16 O41 69.4(4) . . ? O43 Mo16 O32 102.3(5) . . ? O43 Mo16 O33 88.2(4) . . ? O43 Mo16 O41 169.6(4) . . ? O43 Mo16 O42 100.7(5) . . ? O43 Mo16 O88 98.4(6) . . ? O88 Mo16 O32 100.0(5) . . ? O88 Mo16 O33 172.4(5) . . ? O88 Mo16 O41 86.8(5) . . ? O88 Mo16 O42 98.8(5) . . ? O31 Mo17 O32 102.1(5) . . ? O31 Mo17 O38 97.5(5) . . ? O31 Mo17 O80 86.1(5) . . ? O31 Mo17 O81 165.8(5) . . ? O32 Mo17 O38 146.6(5) . . ? O32 Mo17 O80 78.4(5) . . ? O32 Mo17 O81 86.5(4) . . ? O37 Mo17 O31 103.8(5) . . ? O37 Mo17 O32 99.1(5) . . ? O37 Mo17 O38 102.2(5) . . ? O37 Mo17 O80 170.2(4) . . ? O37 Mo17 O81 85.7(4) . . ? O38 Mo17 O80 76.3(4) . . ? O38 Mo17 O81 69.8(4) . . ? O80 Mo17 O81 84.7(4) . . ? O26 Mo18 Na6 35.9(4) . . ? O26 Mo18 O38 100.9(5) . . ? O26 Mo18 O39 165.7(4) . . ? O26 Mo18 O40 97.8(5) . . ? O26 Mo18 O81 99.8(5) . . ? O27 Mo18 Na6 128.2(4) . . ? O27 Mo18 O26 104.2(5) . . ? O27 Mo18 O38 96.2(5) . . ? O27 Mo18 O39 86.6(5) . . ? O27 Mo18 O40 100.8(5) . . ? O27 Mo18 O81 154.9(5) . . ? O38 Mo18 Na6 117.9(3) . . ? O38 Mo18 O39 86.9(4) . . ? O38 Mo18 O40 150.7(4) . . ? O38 Mo18 O81 72.3(4) . . ? O39 Mo18 Na6 129.9(3) . . ? O40 Mo18 Na6 68.3(3) . . ? O40 Mo18 O39 70.6(4) . . ? O40 Mo18 O81 82.5(4) . . ? O81 Mo18 Na6 76.3(3) . . ? O81 Mo18 O39 71.0(4) . . ? O25 Mo19 Na11 49.5(3) . . ? O25 Mo19 O39 81.1(4) . . ? O39 Mo19 Na11 120.1(3) . . ? O40 Mo19 Na11 68.8(3) . . ? O40 Mo19 O25 80.5(4) . . ? O40 Mo19 O39 72.0(4) . . ? O40 Mo19 O79 146.3(4) . . ? O44 Mo19 Na11 142.5(5) . . ? O44 Mo19 O25 168.0(6) . . ? O44 Mo19 O39 88.9(5) . . ? O44 Mo19 O40 102.8(5) . . ? O44 Mo19 O79 98.7(6) . . ? O44 Mo19 O86 104.6(6) . . ? O79 Mo19 Na11 107.5(3) . . ? O79 Mo19 O25 73.6(4) . . ? O79 Mo19 O39 82.9(4) . . ? O86 Mo19 Na11 44.0(4) . . ? O86 Mo19 O25 86.4(4) . . ? O86 Mo19 O39 163.9(4) . . ? O86 Mo19 O40 96.1(5) . . ? O86 Mo19 O79 103.2(5) . . ? O41 Mo20 O25 71.4(4) . . ? O42 Mo20 O25 87.1(4) . . ? O42 Mo20 O41 74.2(4) . . ? O65 Mo20 O25 89.2(5) . . ? O65 Mo20 O41 158.5(5) . . ? O65 Mo20 O42 96.1(5) . . ? O65 Mo20 O78 104.1(6) . . ? O65 Mo20 O79 99.2(5) . . ? O78 Mo20 O25 163.8(5) . . ? O78 Mo20 O41 96.6(5) . . ? O78 Mo20 O42 100.3(5) . . ? O78 Mo20 O79 96.9(5) . . ? O79 Mo20 O25 71.6(4) . . ? O79 Mo20 O41 84.0(4) . . ? O79 Mo20 O42 153.5(4) . . ? O7 Na1 Na2 67.2(3) . . ? O43 Na1 Na2 117.5(3) . . ? O43 Na1 O7 166.8(4) . . ? O218 Na1 Na2 61.5(2) 1_554 . ? O218 Na1 O7 105.0(4) 1_554 . ? O218 Na1 O43 87.6(4) 1_554 . ? O218 Na1 O5W 86.1(3) 1_554 . ? O218 Na1 O21W 166.2(4) 1_554 . ? O4W Na1 Na2 128.0(3) . . ? O4W Na1 O7 93.0(4) . . ? O4W Na1 O43 92.8(4) . . ? O4W Na1 O218 80.2(3) . 1_554 ? O4W Na1 O5W 162.9(4) . . ? O4W Na1 O21W 86.4(4) . . ? O5W Na1 Na2 35.0(3) . . ? O5W Na1 O7 80.6(4) . . ? O5W Na1 O43 96.9(4) . . ? O21W Na1 Na2 131.2(3) . . ? O21W Na1 O7 79.1(3) . . ? O21W Na1 O43 89.5(4) . . ? O21W Na1 O5W 107.7(4) . . ? O58 Na2 Na1 102.2(3) . . ? O58 Na2 O109 84.5(3) . 1_554 ? O109 Na2 Na1 147.5(2) 1_554 . ? O110 Na2 Na1 82.9(3) 1_554 . ? O110 Na2 O58 91.4(3) 1_554 . ? O110 Na2 O109 65.0(3) 1_554 1_554 ? O110 Na2 O219 95.0(4) 1_554 1_554 ? O110 Na2 O1W 152.2(4) 1_554 . ? O110 Na2 O5W 113.6(4) 1_554 . ? O219 Na2 Na1 88.4(3) 1_554 . ? O219 Na2 O58 168.3(4) 1_554 . ? O219 Na2 O109 89.3(3) 1_554 1_554 ? O219 Na2 O1W 77.3(3) 1_554 . ? O219 Na2 O5W 100.9(4) 1_554 . ? O1W Na2 Na1 122.9(3) . . ? O1W Na2 O58 92.6(3) . . ? O1W Na2 O109 88.1(3) . 1_554 ? O1W Na2 O5W 94.2(3) . . ? O5W Na2 Na1 34.6(2) . . ? O5W Na2 O58 85.5(3) . . ? O5W Na2 O109 169.8(4) . 1_554 ? O19 Na3 O202 90.7(4) . 1_556 ? O19 Na3 O13W 75.5(4) . . ? O19 Na3 O16W 101.4(4) . . ? O155 Na3 O19 173.0(5) 1_556 . ? O155 Na3 O202 83.6(4) 1_556 1_556 ? O155 Na3 O203 88.4(4) 1_556 1_556 ? O155 Na3 O13W 109.5(5) 1_556 . ? O155 Na3 O16W 84.0(4) 1_556 . ? O203 Na3 O19 85.7(4) 1_556 . ? O203 Na3 O202 66.9(3) 1_556 1_556 ? O203 Na3 O13W 102.7(4) 1_556 . ? O203 Na3 O16W 170.4(5) 1_556 . ? O13W Na3 O202 163.7(4) . 1_556 ? O16W Na3 O202 106.3(4) . 1_556 ? O16W Na3 O13W 85.3(4) . . ? O22 Na4 Na10 101.9(3) . . ? O22 Na4 O181 86.9(4) . . ? O141 Na4 Na10 86.4(3) . . ? O141 Na4 O22 170.9(4) . . ? O141 Na4 O181 85.1(4) . . ? O141 Na4 O11W 96.3(4) . . ? O180 Na4 Na10 56.0(3) . . ? O180 Na4 O22 105.4(4) . . ? O180 Na4 O141 76.0(4) . . ? O180 Na4 O181 70.0(4) . . ? O180 Na4 O11W 93.1(4) . . ? O181 Na4 Na10 125.8(3) . . ? O11W Na4 Na10 37.1(3) . . ? O11W Na4 O22 92.6(4) . . ? O11W Na4 O181 162.2(4) . . ? O12W Na4 Na10 130.4(4) . . ? O12W Na4 O22 89.5(4) . . ? O12W Na4 O141 87.9(4) . . ? O12W Na4 O180 162.6(5) . . ? O12W Na4 O181 102.6(4) . . ? O12W Na4 O11W 95.1(4) . . ? O11 Na5 Na9 119.3(3) . . ? O11 Na5 O9W 157.3(4) . . ? O124 Na5 Na9 114.0(3) . . ? O124 Na5 O11 82.5(4) . . ? O124 Na5 O9W 89.1(4) . . ? O124 Na5 O10W 86.7(4) . . ? O124 Na5 O17W 155.4(5) . . ? O124 Na5 O22W 126.0(5) . . ? O227 Na5 Na9 119.9(4) . . ? O227 Na5 O11 120.7(4) . . ? O227 Na5 O124 71.0(4) . . ? O227 Na5 O9W 75.5(4) . . ? O227 Na5 O10W 143.7(5) . . ? O227 Na5 O17W 127.8(4) . . ? O227 Na5 O22W 78.4(4) . . ? O9W Na5 Na9 46.2(3) . . ? O10W Na5 Na9 44.3(3) . . ? O10W Na5 O11 82.7(4) . . ? O10W Na5 O9W 75.8(4) . . ? O10W Na5 O17W 68.9(4) . . ? O10W Na5 O22W 137.2(4) . . ? O17W Na5 Na9 45.2(3) . . ? O17W Na5 O11 97.0(4) . . ? O17W Na5 O9W 82.0(4) . . ? O17W Na5 O22W 77.1(4) . . ? O22W Na5 Na9 119.7(4) . . ? O22W Na5 O11 76.3(4) . . ? O22W Na5 O9W 124.9(4) . . ? Mo18 Na6 Na11 85.27(19) . . ? O26 Na6 Mo18 23.0(2) . . ? O26 Na6 Na11 107.9(3) . . ? O26 Na6 O64 92.9(4) . . ? O26 Na6 O234 93.6(4) . . ? O26 Na6 O6W 75.7(4) . . ? O64 Na6 Mo18 72.6(3) . . ? O64 Na6 Na11 39.7(3) . . ? O234 Na6 Mo18 94.5(3) . . ? O234 Na6 Na11 82.1(3) . . ? O234 Na6 O64 120.1(4) . . ? O6W Na6 Mo18 83.5(3) . . ? O6W Na6 Na11 120.3(3) . . ? O6W Na6 O64 81.3(4) . . ? O6W Na6 O234 157.0(4) . . ? O7W Na6 Mo18 106.7(4) . . ? O7W Na6 Na11 151.8(4) . . ? O7W Na6 O26 84.5(4) . . ? O7W Na6 O64 168.2(4) . . ? O7W Na6 O234 71.7(4) . . ? O7W Na6 O6W 86.9(4) . . ? O8W Na6 Mo18 127.7(4) . . ? O8W Na6 Na11 43.5(3) . . ? O8W Na6 O26 148.6(5) . . ? O8W Na6 O64 71.6(4) . . ? O8W Na6 O234 72.7(4) . . ? O8W Na6 O6W 126.1(5) . . ? O8W Na6 O7W 115.8(5) . . ? O17 Na7 Mo4 37.4(3) . . ? O17 Na7 O24 130.1(4) . . ? O17 Na7 O60 63.8(4) . . ? O17 Na7 O14W 72.2(4) . . ? O24 Na7 Mo4 160.5(3) . . ? O60 Na7 Mo4 26.4(3) . . ? O60 Na7 O24 156.5(4) . . ? O156 Na7 Mo4 104.3(3) 1_556 . ? O156 Na7 O17 116.7(4) 1_556 . ? O156 Na7 O24 95.1(4) 1_556 . ? O156 Na7 O60 92.7(4) 1_556 . ? O156 Na7 O14W 168.9(4) 1_556 . ? O13W Na7 Mo4 110.4(3) . . ? O13W Na7 O17 78.1(4) . . ? O13W Na7 O24 71.1(4) . . ? O13W Na7 O60 132.2(4) . . ? O13W Na7 O156 79.2(4) . 1_556 ? O13W Na7 O14W 110.1(4) . . ? O14W Na7 Mo4 78.5(3) . . ? O14W Na7 O24 82.7(4) . . ? O14W Na7 O60 85.3(4) . . ? O15W Na7 Mo4 103.7(3) . . ? O15W Na7 O17 138.4(5) . . ? O15W Na7 O24 81.3(4) . . ? O15W Na7 O60 78.4(4) . . ? O15W Na7 O156 79.9(4) . 1_556 ? O15W Na7 O13W 143.4(5) . . ? O15W Na7 O14W 89.0(4) . . ? O8 Na8 Na13 84.2(3) . . ? O8 Na8 O118 83.7(4) . 1_554 ? O8 Na8 O148 96.9(4) . . ? O8 Na8 O3W 69.3(4) . . ? O118 Na8 Na13 150.7(3) 1_554 . ? O148 Na8 Na13 83.1(3) . . ? O148 Na8 O118 72.0(3) . 1_554 ? O148 Na8 O3W 155.7(5) . . ? O2W Na8 Na13 32.1(3) . . ? O2W Na8 O8 83.0(4) . . ? O2W Na8 O118 165.6(5) . 1_554 ? O2W Na8 O148 115.1(5) . . ? O2W Na8 O3W 83.9(5) . . ? O3W Na8 Na13 113.9(4) . . ? O3W Na8 O118 86.3(4) . 1_554 ? O24W Na8 Na13 104.1(5) . . ? O24W Na8 O8 162.2(6) . . ? O24W Na8 O118 95.3(5) . 1_554 ? O24W Na8 O148 99.7(6) . . ? O24W Na8 O2W 95.7(6) . . ? O24W Na8 O3W 92.9(6) . . ? Na5 Na9 Na10 120.3(2) . . ? Na5 Na9 Na11 96.1(2) . . ? Na11 Na9 Na10 130.1(3) . . ? O9W Na9 Na5 55.1(3) . . ? O9W Na9 Na10 135.8(4) . . ? O9W Na9 Na11 44.1(3) . . ? O10W Na9 Na5 47.1(3) . . ? O10W Na9 Na10 126.1(4) . . ? O10W Na9 Na11 103.4(4) . . ? O10W Na9 O9W 84.8(4) . . ? O10W Na9 O17W 72.6(4) . . ? O10W Na9 O20W 162.0(5) . . ? O17W Na9 Na5 47.7(3) . . ? O17W Na9 Na10 72.8(3) . . ? O17W Na9 Na11 135.3(4) . . ? O17W Na9 O9W 91.7(4) . . ? O17W Na9 O20W 90.0(4) . . ? O18W Na9 Na5 129.1(4) . . ? O18W Na9 Na10 110.4(4) . . ? O18W Na9 Na11 43.2(3) . . ? O18W Na9 O9W 86.4(4) . . ? O18W Na9 O10W 104.6(5) . . ? O18W Na9 O17W 176.7(5) . . ? O18W Na9 O19W 87.0(5) . . ? O18W Na9 O20W 92.7(5) . . ? O19W Na9 Na5 132.3(4) . . ? O19W Na9 Na10 44.5(3) . . ? O19W Na9 Na11 128.8(4) . . ? O19W Na9 O9W 172.6(5) . . ? O19W Na9 O10W 100.2(5) . . ? O19W Na9 O17W 95.1(5) . . ? O19W Na9 O20W 85.6(5) . . ? O20W Na9 Na5 117.1(4) . . ? O20W Na9 Na10 49.0(3) . . ? O20W Na9 Na11 85.5(4) . . ? O20W Na9 O9W 91.2(4) . . ? Na9 Na10 Na4 150.4(3) . . ? O75 Na10 Na4 73.0(3) . . ? O75 Na10 Na9 112.8(4) . . ? O75 Na10 O19W 151.6(5) . . ? O75 Na10 O20W 74.9(4) . . ? O140 Na10 Na4 66.7(3) . . ? O140 Na10 Na9 116.7(4) . . ? O140 Na10 O75 130.2(5) . . ? O140 Na10 O11W 77.0(4) . . ? O140 Na10 O19W 76.4(4) . . ? O140 Na10 O20W 146.1(5) . . ? O176 Na10 Na4 95.3(4) . . ? O176 Na10 Na9 114.2(4) . . ? O176 Na10 O75 81.7(4) . . ? O176 Na10 O140 74.5(4) . . ? O176 Na10 O11W 130.5(5) . . ? O176 Na10 O19W 99.9(5) . . ? O176 Na10 O20W 90.2(4) . . ? O11W Na10 Na4 35.8(3) . . ? O11W Na10 Na9 114.6(4) . . ? O11W Na10 O75 87.1(4) . . ? O11W Na10 O19W 111.5(5) . . ? O11W Na10 O20W 132.8(4) . . ? O19W Na10 Na4 134.4(4) . . ? O19W Na10 Na9 40.6(3) . . ? O19W Na10 O20W 76.7(4) . . ? O20W Na10 Na4 146.2(4) . . ? O20W Na10 Na9 42.8(3) . . ? Mo19 Na11 Na6 88.47(19) . . ? Na9 Na11 Mo19 126.2(2) . . ? Na9 Na11 Na6 144.8(3) . . ? O25 Na11 Mo19 38.9(2) . . ? O25 Na11 Na6 89.9(3) . . ? O25 Na11 Na9 120.0(3) . . ? O25 Na11 P7 29.3(2) . . ? O64 Na11 Mo19 83.3(3) . . ? O64 Na11 Na6 47.2(3) . . ? O64 Na11 Na9 132.6(4) . . ? O64 Na11 O25 57.7(4) . . ? O64 Na11 O86 109.4(4) . . ? O64 Na11 O8W 74.6(4) . . ? O64 Na11 O9W 169.2(5) . . ? O64 Na11 P7 28.4(3) . . ? O86 Na11 Mo19 26.1(2) . . ? O86 Na11 Na6 104.5(3) . . ? O86 Na11 Na9 106.2(3) . . ? O86 Na11 O25 60.9(3) . . ? O86 Na11 P7 86.1(3) . . ? O8W Na11 Mo19 123.7(3) . . ? O8W Na11 Na6 39.7(3) . . ? O8W Na11 Na9 106.1(3) . . ? O8W Na11 O25 128.3(4) . . ? O8W Na11 O86 128.1(4) . . ? O8W Na11 P7 101.8(3) . . ? O9W Na11 Mo19 105.5(3) . . ? O9W Na11 Na6 125.6(4) . . ? O9W Na11 Na9 46.5(3) . . ? O9W Na11 O25 133.0(4) . . ? O9W Na11 O86 79.3(4) . . ? O9W Na11 O8W 95.1(4) . . ? O9W Na11 P7 162.3(4) . . ? O18W Na11 Mo19 134.3(4) . . ? O18W Na11 Na6 118.4(4) . . ? O18W Na11 Na9 43.1(3) . . ? O18W Na11 O25 100.9(4) . . ? O18W Na11 O64 89.4(4) . . ? O18W Na11 O86 133.8(5) . . ? O18W Na11 O8W 97.1(4) . . ? O18W Na11 O9W 88.7(4) . . ? O18W Na11 P7 94.3(4) . . ? P7 Na11 Mo19 60.58(14) . . ? P7 Na11 Na6 67.72(17) . . ? P7 Na11 Na9 130.9(3) . . ? O50 Na12 Na15 115.8(5) 1_545 1_655 ? O50 Na12 O98 168.9(6) 1_545 1_655 ? O98 Na12 Na15 54.9(4) 1_655 1_655 ? O102 Na12 Na15 50.8(4) . 1_655 ? O102 Na12 O50 94.0(5) . 1_545 ? O102 Na12 O98 75.3(5) . 1_655 ? O102 Na12 O136 73.9(5) . . ? O102 Na12 O25W 86.0(6) . 1_655 ? O136 Na12 Na15 121.1(5) . 1_655 ? O136 Na12 O50 82.7(5) . 1_545 ? O136 Na12 O98 97.0(5) . 1_655 ? O25W Na12 Na15 44.0(5) 1_655 1_655 ? O25W Na12 O50 91.5(6) 1_655 1_545 ? O25W Na12 O98 84.7(6) 1_655 1_655 ? O25W Na12 O136 158.5(7) 1_655 . ? Na17 Na13 Na8 137.0(4) . . ? O10 Na13 Na8 88.3(4) . . ? O10 Na13 Na17 121.9(5) . . ? O10 Na13 O144 79.7(4) . . ? O10 Na13 O173 174.8(6) . 1_655 ? O10 Na13 O2W 78.0(5) . . ? O10 Na13 O30W 96.9(5) . . ? O143 Na13 Na8 158.0(5) . . ? O143 Na13 Na17 54.4(4) . . ? O143 Na13 O10 99.0(5) . . ? O143 Na13 O144 70.8(5) . . ? O143 Na13 O173 86.0(5) . 1_655 ? O143 Na13 O2W 171.5(6) . . ? O143 Na13 O30W 83.6(6) . . ? O144 Na13 Na8 90.3(3) . . ? O144 Na13 Na17 122.4(5) . . ? O173 Na13 Na8 86.6(4) 1_655 . ? O173 Na13 Na17 62.3(4) 1_655 . ? O173 Na13 O144 100.8(5) 1_655 . ? O2W Na13 Na8 30.6(3) . . ? O2W Na13 Na17 120.4(5) . . ? O2W Na13 O144 116.1(5) . . ? O2W Na13 O173 97.3(5) . 1_655 ? O30W Na13 Na8 116.3(4) . . ? O30W Na13 Na17 38.3(4) . . ? O30W Na13 O144 153.1(6) . . ? O30W Na13 O173 84.9(5) . 1_655 ? O30W Na13 O2W 88.8(5) . . ? O20 Na14 Mo7 23.5(3) . . ? O20 Na14 O89 100.9(5) . . ? O20 Na14 O226 86.0(5) . . ? O20 Na14 O31W 95.0(7) . . ? O89 Na14 Mo7 79.9(3) . . ? O225 Na14 Mo7 129.8(5) . . ? O225 Na14 O20 149.4(7) . . ? O225 Na14 O89 70.3(5) . . ? O225 Na14 O226 70.0(5) . . ? O225 Na14 O31W 100.5(7) . . ? O226 Na14 Mo7 82.3(4) . . ? O226 Na14 O89 107.4(5) . . ? O31W Na14 Mo7 117.3(6) . . ? O31W Na14 O89 161.2(7) . . ? O31W Na14 O226 83.4(6) . . ? O63 Na15 Na12 135.8(5) 1_545 1_455 ? O63 Na15 O98 130.6(5) 1_545 . ? O63 Na15 O99 78.6(4) 1_545 . ? O98 Na15 Na12 48.9(4) . 1_455 ? O99 Na15 Na12 100.6(4) . 1_455 ? O99 Na15 O98 56.8(4) . . ? O102 Na15 Na12 42.4(4) 1_455 1_455 ? O102 Na15 O63 159.5(6) 1_455 1_545 ? O102 Na15 O98 66.6(5) 1_455 . ? O102 Na15 O99 121.4(6) 1_455 . ? O208 Na15 Na12 140.3(5) . 1_455 ? O208 Na15 O63 83.8(5) . 1_545 ? O208 Na15 O98 107.3(5) . . ? O208 Na15 O99 81.8(4) . . ? O208 Na15 O102 102.5(5) . 1_455 ? O25W Na15 Na12 43.3(5) . 1_455 ? O25W Na15 O63 93.4(6) . 1_545 ? O25W Na15 O98 79.2(6) . . ? O25W Na15 O99 103.7(6) . . ? O25W Na15 O102 78.1(6) . 1_455 ? O25W Na15 O208 173.2(7) . . ? O26W Na15 Na12 137.9(6) . 1_455 ? O26W Na15 O63 57.2(6) . 1_545 ? O26W Na15 O98 165.1(7) . . ? O26W Na15 O99 121.2(6) . . ? O26W Na15 O102 109.3(7) . 1_455 ? O26W Na15 O208 58.8(6) . . ? O26W Na15 O25W 114.5(8) . . ? O85 Na16 O169 94.0(5) . 1_545 ? O85 Na16 O28W 83.5(6) . . ? O85 Na16 O29W 93.1(6) . . ? O169 Na16 O28W 170.2(7) 1_545 . ? O29W Na16 O169 98.8(7) . 1_545 ? O29W Na16 O28W 90.8(7) . . ? O61 Na17 Na13 149.4(6) 1_655 . ? O61 Na17 O143 139.5(7) 1_655 . ? O61 Na17 O173 150.0(6) 1_655 1_655 ? O61 Na17 O177 90.0(5) 1_655 1_655 ? O143 Na17 Na13 45.6(4) . . ? O143 Na17 O173 70.4(5) . 1_655 ? O173 Na17 Na13 46.6(3) 1_655 . ? O177 Na17 Na13 97.3(5) 1_655 . ? O177 Na17 O143 130.1(6) 1_655 . ? O177 Na17 O173 60.0(4) 1_655 1_655 ? O179 Na17 Na13 122.6(6) 1_655 . ? O179 Na17 O61 86.6(6) 1_655 1_655 ? O179 Na17 O143 86.8(6) 1_655 . ? O179 Na17 O173 94.9(6) 1_655 1_655 ? O179 Na17 O177 92.4(6) 1_655 1_655 ? O30W Na17 Na13 47.9(5) . . ? O30W Na17 O61 102.6(7) . 1_655 ? O30W Na17 O143 83.9(6) . . ? O30W Na17 O173 79.1(6) . 1_655 ? O30W Na17 O177 91.3(7) . 1_655 ? O30W Na17 O179 170.2(8) . 1_655 ? Mo15 O1 Mo11 92.5(3) . . ? P5 O1 Mo11 127.0(5) . . ? P5 O1 Mo15 127.3(5) . . ? Mo14 O2 Mo13 94.4(4) . . ? P5 O2 Mo13 132.4(6) . . ? P5 O2 Mo14 131.1(6) . . ? Mo14 O3 Mo13 121.5(5) . . ? Mo15 O4 Mo14 92.1(3) . . ? P6 O4 Mo14 128.2(5) . . ? P6 O4 Mo15 125.2(5) . . ? Mo11 O5 Mo12 96.2(3) . . ? P6 O5 Mo11 129.1(5) . . ? P6 O5 Mo12 134.5(5) . . ? Mo11 O6 Mo12 120.2(5) . . ? Mo11 O7 Na1 146.8(5) . . ? Mo11 O8 Na8 160.6(6) . . ? Mo15 O9 Mo11 124.1(5) . . ? Mo15 O10 Na13 173.5(6) . . ? Mo2 O11 Na5 133.8(5) . . ? Mo3 O13 Mo2 121.8(5) . . ? Mo1 O14 Mo2 94.1(4) . . ? P1 O14 Mo1 126.4(6) . . ? P1 O14 Mo2 126.8(6) . . ? Mo1 O15 Mo2 122.7(6) . . ? Mo2 O16 Mo3 95.7(4) . . ? P2 O16 Mo2 127.9(6) . . ? P2 O16 Mo3 135.8(6) . . ? Mo4 O17 Na7 98.2(4) . . ? P2 O17 Mo4 120.7(6) . . ? P2 O17 Na7 141.1(6) . . ? Mo9 O18 Mo8 93.9(4) . . ? P3 O18 Mo8 128.9(6) . . ? P3 O18 Mo9 125.1(5) . . ? Mo8 O19 Na3 167.5(6) . . ? Mo7 O20 Na14 123.4(7) . . ? Mo4 O21 Mo5 119.8(5) . . ? Mo10 O22 Na4 149.2(6) . . ? Mo9 O23 Mo10 126.1(5) . . ? Mo9 O24 Na7 144.5(6) . . ? Mo19 O25 Mo20 92.2(3) . . ? Mo19 O25 Na11 91.6(4) . . ? Mo20 O25 Na11 130.4(4) . . ? P7 O25 Mo19 127.4(5) . . ? P7 O25 Mo20 126.4(6) . . ? P7 O25 Na11 87.8(5) . . ? Mo18 O26 Na6 121.2(5) . . ? P6 O29 Mo13 120.0(5) . . ? Mo13 O30 Mo12 146.9(6) . . ? Mo16 O32 Mo17 145.2(7) . . ? P7 O33 Mo16 122.7(5) . . ? P1 O34 Mo3 121.2(6) . . ? Mo18 O38 Mo17 120.9(5) . . ? Mo19 O39 Mo18 92.3(4) . . ? P8 O39 Mo18 126.3(6) . . ? P8 O39 Mo19 125.3(6) . . ? Mo19 O40 Mo18 125.0(5) . . ? Mo20 O41 Mo16 96.2(4) . . ? P8 O41 Mo16 130.7(6) . . ? P8 O41 Mo20 132.8(6) . . ? Mo20 O42 Mo16 120.2(5) . . ? Mo16 O43 Na1 136.4(6) . . ? Mo3 O45 Mo4 142.0(6) . . ? Mo5 O47 Mo4 95.5(4) . . ? P1 O47 Mo4 134.5(7) . . ? P1 O47 Mo5 129.2(7) . . ? Mo1 O48 Mo5 92.3(4) . . ? P2 O48 Mo1 125.6(6) . . ? P2 O48 Mo5 128.8(6) . . ? Mo5 O50 Na12 165.3(7) . 1_565 ? Mo10 O53 Mo6 95.5(4) . . ? P3 O53 Mo6 133.0(6) . . ? P3 O53 Mo10 130.1(6) . . ? P3 O55 Mo7 121.8(5) . . ? Mo8 O56 Mo7 119.2(5) . . ? Mo12 O58 Na2 144.6(5) . . ? Mo4 O60 Na7 111.9(5) . . ? Mo6 O61 Na17 169.2(7) . 1_455 ? Mo10 O62 Mo6 121.5(5) . . ? Mo9 O63 Na15 149.9(7) . 1_565 ? Na11 O64 Na6 93.1(4) . . ? P7 O64 Na6 126.4(5) . . ? P7 O64 Na11 104.1(5) . . ? Mo5 O69 Mo1 121.4(6) . . ? P4 O70 Mo6 125.4(7) . . ? Mo8 O71 Mo7 99.1(4) . . ? P4 O71 Mo7 134.7(7) . . ? P4 O71 Mo8 125.7(7) . . ? Mo9 O73 Mo8 124.1(5) . . ? Mo6 O75 Na10 152.2(6) . . ? Mo6 O76 Mo7 144.2(7) . . ? Mo9 O77 Mo10 91.7(4) . . ? P4 O77 Mo9 126.0(6) . . ? P4 O77 Mo10 128.1(6) . . ? Mo20 O79 Mo19 122.6(5) . . ? P8 O80 Mo17 124.3(6) . . ? Mo18 O81 Mo17 97.0(4) . . ? P7 O81 Mo17 134.6(6) . . ? P7 O81 Mo18 128.3(6) . . ? Mo15 O83 Mo14 122.5(5) . . ? P5 O84 Mo12 124.0(6) . . ? Mo13 O85 Na16 153.0(7) . . ? Mo19 O86 Na11 109.8(5) . . ? Mo8 O89 Na14 107.5(6) . . ? C109 O94 C105 113.9(10) . . ? C102 O97 C105 116.4(9) . . ? C104 O98 Na12 125.3(9) . 1_455 ? C104 O98 Na15 116.2(9) . . ? Na12 O98 Na15 76.2(5) 1_455 . ? C99 O99 C103 117.7(11) . . ? C99 O99 Na15 111.7(8) . . ? C103 O99 Na15 128.0(8) . . ? C168 O102 Na12 107.2(10) . . ? C168 O102 Na15 130.8(10) . 1_655 ? Na12 O102 Na15 86.8(5) . 1_655 ? C128 O105 C10 119.9(9) . . ? C7 O107 C11 115.0(9) . . ? C5 O108 C7 118.4(9) . . ? C129 O109 Na2 96.2(7) . 1_556 ? C164 O110 Na2 125.7(7) . 1_556 ? C163 O111 C165 117.9(10) . . ? C128 O113 C127 112.1(10) . . ? C26 O116 C123 117.4(9) . . ? C125 O118 Na8 141.1(7) . 1_556 ? C163 O118 C125 111.5(9) . . ? C163 O118 Na8 105.8(7) . 1_556 ? C21 O121 C23 118.9(9) . . ? C26 O123 C27 110.8(9) . . ? C20 O124 Na5 134.2(7) . . ? C17 O126 C18 120.7(9) . . ? C22 O128 C21 113.4(9) . . ? C1 O131 C2 119.9(9) . . ? C16 O133 C17 112.6(8) . . ? C2 O136 C6 113.5(10) . . ? C2 O136 Na12 132.0(8) . . ? C6 O136 Na12 108.0(8) . . ? C140 O137 C64 119.4(10) . . ? C65 O139 C61 112.8(10) . . ? C62 O140 Na10 138.5(8) . . ? C63 O141 Na4 144.4(8) . . ? C59 O142 C61 116.9(10) . . ? C156 O143 Na13 106.9(10) . . ? C156 O143 Na17 127.2(12) . . ? Na13 O143 Na17 80.0(5) . . ? C56 O144 C60 115.2(10) . . ? C56 O144 Na13 133.6(8) . . ? C60 O144 Na13 110.0(8) . . ? C56 O147 C53 117.8(9) . . ? C55 O148 Na8 138.3(8) . . ? C50 O151 C54 115.7(9) . . ? C50 O152 C48 116.7(9) . . ? C47 O155 Na3 138.9(8) . 1_554 ? C46 O156 Na7 113.2(7) . 1_554 ? C45 O157 C49 115.3(9) . . ? C45 O158 C44 117.6(8) . . ? C151 O162 C150 116.2(8) . . ? C150 O163 C147 117.6(9) . . ? C148 O167 C144 115.4(9) . . ? C143 O168 C144 116.6(9) . . ? C142 O169 Na16 125.1(9) . 1_565 ? C140 O172 C141 110.0(10) . . ? C71 O173 Na13 116.9(8) . 1_455 ? C71 O173 Na17 104.0(8) . 1_455 ? Na13 O173 Na17 71.2(4) 1_455 1_455 ? C41 O174 C69 118.9(9) . . ? C74 O176 Na10 132.8(8) . . ? C70 O177 C73 115.9(10) . . ? C70 O177 Na17 128.8(9) . 1_455 ? C73 O177 Na17 108.7(7) . 1_455 ? C75 O178 C73 117.3(10) . . ? C76 O179 Na17 118.9(9) . 1_455 ? C80 O180 Na4 114.1(8) . . ? C79 O181 Na4 96.0(7) . . ? C78 O182 C77 115.2(11) . . ? C78 O183 C131 117.9(9) . . ? C133 O187 C132 112.1(9) . . ? C133 O188 C135 117.7(9) . . ? C68 O190 C159 114.8(8) . . ? C68 O191 C38 118.0(9) . . ? C66 O195 C35 111.7(9) . . ? C33 O196 C35 116.6(9) . . ? C30 O200 C34 114.1(10) . . ? C29 O201 C30 115.4(9) . . ? C31 O202 Na3 94.5(6) . 1_554 ? C32 O203 Na3 121.5(7) . 1_554 ? C41 O205 C40 116.6(10) . . ? C98 O208 Na15 100.9(8) . . ? C93 O209 C97 114.2(8) . . ? C93 O210 C90 118.5(8) . . ? C99 O213 C96 119.7(9) . . ? C87 O216 C91 113.6(9) . . ? C87 O217 C86 118.3(8) . . ? C88 O218 Na1 122.5(7) . 1_556 ? C89 O219 Na2 142.8(7) . 1_556 ? C83 O221 C84 113.6(8) . . ? C119 O224 C83 120.3(9) . . ? C121 O225 Na14 107.4(9) . . ? C116 O226 C120 111.2(9) . . ? C116 O226 Na14 133.8(7) . . ? C120 O226 Na14 108.3(7) . . ? C117 O227 Na5 132.8(7) . . ? C116 O229 C113 118.2(9) . . ? C110 O232 C114 113.4(10) . . ? C110 O233 C108 119.5(10) . . ? C111 O234 Na6 115.8(7) . . ? Na8 O2W Na13 117.4(6) . . ? Na1 O5W Na2 110.4(4) . . ? Na6 O8W Na11 96.8(4) . . ? Na9 O9W Na5 78.8(4) . . ? Na11 O9W Na5 152.5(5) . . ? Na11 O9W Na9 89.4(4) . . ? Na9 O10W Na5 88.6(4) . . ? Na4 O11W Na10 107.2(5) . . ? Na7 O13W Na3 125.4(5) . . ? Na9 O17W Na5 87.1(4) . . ? Na9 O18W Na11 93.6(4) . . ? Na9 O19W Na10 94.9(5) . . ? Na9 O20W Na10 88.2(4) . . ? Na12 O25W Na15 92.7(7) 1_455 . ? Na17 O30W Na13 93.9(7) . . ? O34 P1 O14 110.7(6) . . ? O34 P1 O47 108.1(6) . . ? O34 P1 O68 108.5(7) . . ? O47 P1 O14 110.4(6) . . ? O47 P1 O68 106.4(6) . . ? O68 P1 O14 112.5(6) . . ? O16 P2 O17 106.1(6) . . ? O16 P2 O52 108.1(6) . . ? O48 P2 O16 112.1(6) . . ? O48 P2 O17 110.3(6) . . ? O48 P2 O52 111.4(6) . . ? O52 P2 O17 108.6(6) . . ? O18 P3 O54 108.0(6) . . ? O53 P3 O18 112.1(6) . . ? O53 P3 O54 107.2(6) . . ? O55 P3 O18 109.9(5) . . ? O55 P3 O53 108.9(6) . . ? O55 P3 O54 110.8(5) . . ? O70 P4 O71 104.4(7) . . ? O70 P4 O72 112.8(7) . . ? O70 P4 O77 109.0(6) . . ? O72 P4 O71 105.8(6) . . ? O72 P4 O77 113.2(7) . . ? O77 P4 O71 111.3(6) . . ? O1 P5 O2 110.6(5) . . ? O1 P5 O36 108.0(6) . . ? O2 P5 O36 107.8(6) . . ? O84 P5 O1 110.2(5) . . ? O84 P5 O2 108.3(6) . . ? O84 P5 O36 112.0(6) . . ? O4 P6 O28 110.9(5) . . ? O5 P6 O4 111.0(5) . . ? O5 P6 O28 106.0(5) . . ? O29 P6 O4 110.5(5) . . ? O29 P6 O5 108.4(5) . . ? O29 P6 O28 109.9(5) . . ? O25 P7 Na11 62.8(4) . . ? O25 P7 O33 111.1(5) . . ? O25 P7 O64 110.0(6) . . ? O25 P7 O81 109.8(5) . . ? O33 P7 Na11 123.7(4) . . ? O64 P7 Na11 47.4(4) . . ? O64 P7 O33 110.2(5) . . ? O64 P7 O81 109.8(6) . . ? O81 P7 Na11 129.6(4) . . ? O81 P7 O33 105.9(6) . . ? O41 P8 O39 108.8(6) . . ? O80 P8 O39 109.4(6) . . ? O80 P8 O41 108.9(6) . . ? O87 P8 O39 110.3(7) . . ? O87 P8 O41 111.3(6) . . ? O87 P8 O80 108.1(7) . . ? 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 C1 C13 1.628(16) . ? C1 C16 1.509(18) . ? C1 O131 1.400(15) . ? C2 C3 1.492(19) . ? C2 O131 1.408(16) . ? C2 O136 1.369(17) . ? C3 C4 1.505(17) . ? C3 O134 1.481(16) . ? C4 C5 1.515(17) . ? C4 O135 1.443(15) . ? C5 C6 1.542(17) . ? C5 O108 1.406(15) . ? C6 C168 1.524(19) . ? C6 O136 1.426(16) . ? C7 C8 1.512(17) . ? C7 O107 1.412(16) . ? C7 O108 1.448(14) . ? C8 C9 1.528(18) . ? C8 O103 1.398(16) . ? C9 C10 1.483(17) . ? C9 O104 1.447(14) . ? C10 C11 1.518(16) . ? C10 O105 1.417(15) . ? C11 C12 1.503(18) . ? C11 O107 1.419(16) . ? C12 O106 1.444(15) . ? C13 C14 1.503(18) . ? C13 O130 1.374(16) . ? C14 C17 1.513(17) . ? C14 O129 1.429(14) . ? C15 C16 1.561(17) . ? C15 O132 1.498(16) . ? C16 O133 1.430(15) . ? C17 O126 1.372(15) . ? C17 O133 1.443(14) . ? C18 C19 1.522(15) . ? C18 C22 1.519(17) . ? C18 O126 1.426(14) . ? C19 C20 1.511(16) . ? C19 O125 1.426(15) . ? C20 C21 1.533(17) . ? C20 O124 1.402(14) . ? C21 O121 1.421(14) . ? C21 O128 1.417(14) . ? C22 C126 1.535(17) . ? C22 O128 1.399(15) . ? C23 C24 1.496(15) . ? C23 C27 1.512(18) . ? C23 O121 1.436(14) . ? C24 C25 1.508(17) . ? C24 O120 1.415(15) . ? C25 C26 1.537(18) . ? C25 O119 1.476(13) . ? C26 O116 1.407(15) . ? C26 O123 1.418(14) . ? C27 C28 1.531(16) . ? C27 O123 1.464(15) . ? C28 O122 1.40(2) . ? C29 C40 1.497(16) . ? C29 C43 1.547(17) . ? C29 O201 1.441(14) . ? C30 C31 1.500(16) . ? C30 O200 1.380(16) . ? C30 O201 1.451(15) . ? C31 C32 1.527(16) . ? C31 O202 1.456(15) . ? C32 C33 1.536(17) . ? C32 O203 1.359(14) . ? C33 C34 1.535(16) . ? C33 O196 1.417(15) . ? C34 C158 1.61(2) . ? C34 O200 1.450(16) . ? C35 C36 1.508(17) . ? C35 O195 1.465(13) . ? C35 O196 1.417(15) . ? C36 C37 1.505(17) . ? C36 O197 1.436(13) . ? C37 C38 1.486(15) . ? C37 O198 1.408(14) . ? C38 C66 1.567(17) . ? C38 O191 1.411(15) . ? C39 C40 1.494(18) . ? C39 O204 1.482(16) . ? C40 O205 1.439(14) . ? C41 C42 1.566(17) . ? C41 O174 1.400(15) . ? C41 O205 1.361(17) . ? C42 C43 1.499(17) . ? C42 O206 1.471(17) . ? C43 O207 1.427(14) . ? C44 C151 1.522(16) . ? C44 C153 1.561(15) . ? C44 O158 1.416(14) . ? C45 C46 1.538(17) . ? C45 O157 1.375(14) . ? C45 O158 1.406(14) . ? C46 C47 1.507(16) . ? C46 O156 1.429(15) . ? C47 C48 1.535(16) . ? C47 O155 1.433(15) . ? C48 C49 1.489(18) . ? C48 O152 1.460(14) . ? C49 C155 1.570(18) . ? C49 O157 1.445(14) . ? C50 C51 1.539(17) . ? C50 O151 1.403(15) . ? C50 O152 1.385(14) . ? C51 C52 1.550(16) . ? C51 O150 1.403(15) . ? C52 C53 1.515(17) . ? C52 O149 1.424(14) . ? C53 C54 1.522(17) . ? C53 O147 1.421(14) . ? C54 C55 1.500(18) . ? C54 O151 1.475(14) . ? C55 O148 1.405(15) . ? C56 C57 1.552(18) . ? C56 O144 1.402(17) . ? C56 O147 1.385(15) . ? C57 C58 1.521(16) . ? C57 O145 1.450(16) . ? C58 C59 1.536(19) . ? C58 O146 1.417(16) . ? C59 C60 1.548(18) . ? C59 O142 1.376(15) . ? C60 C156 1.57(2) . ? C60 O144 1.463(15) . ? C61 C62 1.524(18) . ? C61 O139 1.469(17) . ? C61 O142 1.403(15) . ? C62 C63 1.545(19) . ? C62 O140 1.437(17) . ? C63 C64 1.583(19) . ? C63 O141 1.375(15) . ? C64 C65 1.504(18) . ? C64 O137 1.427(16) . ? C65 C157 1.54(2) . ? C65 O139 1.448(18) . ? C66 C67 1.531(15) . ? C66 O195 1.458(15) . ? C67 O194 1.464(16) . ? C68 C137 1.582(18) . ? C68 O190 1.374(13) . ? C68 O191 1.391(14) . ? C69 C70 1.522(17) . ? C69 C72 1.514(18) . ? C69 O174 1.428(15) . ? C70 C71 1.500(18) . ? C70 O177 1.380(16) . ? C71 O173 1.465(16) . ? C72 C74 1.481(17) . ? C72 O175 1.444(16) . ? C73 C74 1.522(18) . ? C73 O177 1.411(17) . ? C73 O178 1.434(15) . ? C74 O176 1.465(17) . ? C75 C77 1.541(18) . ? C75 C80 1.521(19) . ? C75 O178 1.413(16) . ? C76 C77 1.57(2) . ? C76 O179 1.425(19) . ? C77 O182 1.437(16) . ? C78 C79 1.536(19) . ? C78 O182 1.418(18) . ? C78 O183 1.407(16) . ? C79 C80 1.543(18) . ? C79 O181 1.436(18) . ? C80 O180 1.465(17) . ? C81 C82 1.577(16) . ? C81 C86 1.524(15) . ? C81 O223 1.417(15) . ? C82 C83 1.450(18) . ? C82 O222 1.450(14) . ? C83 O221 1.384(14) . ? C83 O224 1.451(14) . ? C84 C85 1.488(16) . ? C84 C86 1.534(16) . ? C84 O221 1.473(14) . ? C85 O220 1.371(16) . ? C86 O217 1.435(13) . ? C87 C88 1.532(16) . ? C87 O216 1.398(14) . ? C87 O217 1.390(14) . ? C88 C89 1.502(14) . ? C88 O218 1.456(14) . ? C89 C90 1.509(15) . ? C89 O219 1.406(13) . ? C90 C91 1.541(15) . ? C90 O210 1.465(13) . ? C91 C92 1.531(18) . ? C91 O216 1.434(14) . ? C92 O214 1.65(3) . ? C92 O215 1.44(3) . ? C93 C94 1.542(15) . ? C93 O209 1.421(13) . ? C93 O210 1.348(13) . ? C94 C95 1.475(15) . ? C94 O211 1.459(14) . ? C95 C96 1.518(16) . ? C95 O212 1.436(14) . ? C96 C97 1.512(15) . ? C96 O213 1.420(14) . ? C97 C98 1.526(17) . ? C97 O209 1.507(13) . ? C98 O208 1.431(17) . ? C99 C100 1.557(16) . ? C99 O99 1.370(16) . ? C99 O213 1.396(14) . ? C100 C101 1.501(17) . ? C100 O100 1.450(14) . ? C101 C102 1.532(16) . ? C101 O101 1.439(14) . ? C102 C103 1.540(17) . ? C102 O97 1.410(15) . ? C103 C104 1.523(19) . ? C103 O99 1.429(17) . ? C104 O98 1.50(2) . ? C105 C107 1.521(18) . ? C105 O94 1.418(15) . ? C105 O97 1.441(14) . ? C106 C107 1.502(18) . ? C106 C108 1.521(16) . ? C106 O96 1.422(16) . ? C107 O95 1.475(15) . ? C108 C109 1.491(19) . ? C108 O233 1.449(15) . ? C109 C167 1.573(18) . ? C109 O94 1.383(17) . ? C110 C111 1.547(18) . ? C110 O232 1.372(16) . ? C110 O233 1.375(15) . ? C111 C112 1.496(17) . ? C111 O234 1.436(15) . ? C112 C113 1.527(15) . ? C112 O235 1.431(14) . ? C113 C114 1.519(17) . ? C113 O229 1.445(15) . ? C114 C115 1.527(17) . ? C114 O232 1.449(17) . ? C115 O230 1.39(2) . ? C115 O231 1.41(3) . ? C116 C117 1.556(17) . ? C116 O226 1.402(14) . ? C116 O229 1.369(15) . ? C117 C118 1.523(16) . ? C117 O227 1.449(14) . ? C118 C119 1.521(14) . ? C118 O228 1.443(15) . ? C119 C120 1.488(17) . ? C119 O224 1.434(14) . ? C120 C121 1.553(16) . ? C120 O226 1.466(15) . ? C121 O225 1.408(18) . ? C122 C123 1.482(15) . ? C122 C162 1.538(17) . ? C122 O115 1.425(13) . ? C123 C125 1.557(15) . ? C123 O116 1.427(15) . ? C124 C125 1.473(16) . ? C124 O117 1.469(16) . ? C125 O118 1.486(15) . ? C126 O127 1.423(18) . ? C127 C165 1.461(16) . ? C127 C166 1.538(19) . ? C127 O113 1.425(16) . ? C128 C129 1.531(15) . ? C128 O105 1.411(15) . ? C128 O113 1.400(17) . ? C129 C164 1.507(17) . ? C129 O109 1.398(15) . ? C130 C131 1.540(17) . ? C130 C134 1.526(17) . ? C130 O185 1.377(16) . ? C131 C132 1.507(18) . ? C131 O183 1.480(15) . ? C132 C161 1.518(17) . ? C132 O187 1.438(15) . ? C133 C134 1.533(18) . ? C133 O187 1.432(15) . ? C133 O188 1.367(15) . ? C134 O186 1.439(15) . ? C135 C136 1.518(15) . ? C135 C159 1.571(18) . ? C135 O188 1.456(14) . ? C136 C137 1.522(14) . ? C136 O193 1.441(15) . ? C137 O192 1.392(13) . ? C138 C139 1.518(17) . ? C138 C143 1.564(17) . ? C138 O170 1.444(15) . ? C139 C140 1.505(17) . ? C139 O171 1.444(16) . ? C140 O137 1.397(15) . ? C140 O172 1.409(17) . ? C141 C142 1.519(19) . ? C141 C143 1.499(18) . ? C141 O172 1.468(16) . ? C142 O169 1.467(18) . ? C143 O168 1.408(15) . ? C144 C145 1.566(18) . ? C144 O167 1.441(14) . ? C144 O168 1.446(15) . ? C145 C146 1.472(17) . ? C145 O166 1.407(14) . ? C146 C147 1.465(16) . ? C146 O165 1.464(14) . ? C147 C148 1.542(17) . ? C147 O163 1.438(15) . ? C148 C149 1.536(17) . ? C148 O167 1.433(15) . ? C149 O164 1.40(2) . ? C150 C154 1.531(18) . ? C150 O162 1.452(13) . ? C150 O163 1.402(14) . ? C151 C152 1.535(16) . ? C151 O162 1.426(14) . ? C152 O159 1.412(15) . ? C153 C154 1.482(16) . ? C153 O160 1.433(15) . ? C154 O161 1.460(13) . ? C155 O153 1.51(3) . ? C155 O154 1.41(2) . ? C156 O143 1.27(2) . ? C157 O138 1.17(2) . ? C158 O199 1.41(2) . ? C159 C160 1.473(16) . ? C159 O190 1.455(14) . ? C160 O189 1.353(19) . ? C161 O184 1.365(19) . ? C162 C163 1.542(16) . ? C162 O114 1.426(13) . ? C163 O111 1.388(15) . ? C163 O118 1.394(15) . ? C164 C165 1.524(17) . ? C164 O110 1.408(15) . ? C165 O111 1.441(15) . ? C166 O112 1.33(2) . ? C167 O93 1.38(2) . ? C168 O102 1.42(2) . ? Mo1 O14 2.291(12) . ? Mo1 O15 1.889(11) . ? Mo1 O48 2.321(11) . ? Mo1 O51 1.698(12) . ? Mo1 O69 1.939(11) . ? Mo1 O90 1.677(13) . ? Mo2 O11 1.768(10) . ? Mo2 O12 1.713(9) . ? Mo2 O13 1.924(11) . ? Mo2 O14 2.320(11) . ? Mo2 O15 1.959(12) . ? Mo2 O16 2.216(10) . ? Mo3 O13 1.903(10) . ? Mo3 O16 2.294(11) . ? Mo3 O34 2.286(11) . ? Mo3 O45 1.913(10) . ? Mo3 O66 1.756(13) . ? Mo3 O67 1.726(10) . ? Mo4 Na7 3.581(6) . ? Mo4 O17 2.199(11) . ? Mo4 O21 1.928(11) . ? Mo4 O45 1.926(10) . ? Mo4 O46 1.744(12) . ? Mo4 O47 2.320(11) . ? Mo4 O60 1.715(11) . ? Mo5 O21 1.945(11) . ? Mo5 O47 2.205(11) . ? Mo5 O48 2.349(11) . ? Mo5 O49 1.703(11) . ? Mo5 O50 1.708(12) . ? Mo5 O69 1.922(11) . ? Mo6 O53 2.335(11) . ? Mo6 O61 1.679(11) . ? Mo6 O62 1.951(10) . ? Mo6 O70 2.231(12) . ? Mo6 O75 1.688(11) . ? Mo6 O76 1.886(11) . ? Mo7 Na14 3.586(11) . ? Mo7 O20 1.711(11) . ? Mo7 O35 1.695(10) . ? Mo7 O55 2.237(10) . ? Mo7 O56 2.006(11) . ? Mo7 O71 2.322(12) . ? Mo7 O76 1.897(11) . ? Mo8 O18 2.354(10) . ? Mo8 O19 1.657(11) . ? Mo8 O56 1.968(11) . ? Mo8 O71 2.178(12) . ? Mo8 O73 1.932(11) . ? Mo8 O89 1.703(10) . ? Mo9 O18 2.290(10) . ? Mo9 O23 1.905(10) . ? Mo9 O24 1.711(12) . ? Mo9 O63 1.697(12) . ? Mo9 O73 1.909(10) . ? Mo9 O77 2.350(11) . ? Mo10 O22 1.705(10) . ? Mo10 O23 1.906(11) . ? Mo10 O53 2.192(10) . ? Mo10 O62 1.892(11) . ? Mo10 O74 1.712(11) . ? Mo10 O77 2.385(10) . ? Mo11 O1 2.360(9) . ? Mo11 O5 2.222(9) . ? Mo11 O6 1.923(10) . ? Mo11 O7 1.712(9) . ? Mo11 O8 1.699(9) . ? Mo11 O9 1.920(9) . ? Mo12 O5 2.302(9) . ? Mo12 O6 1.961(9) . ? Mo12 O30 1.909(10) . ? Mo12 O57 1.700(11) . ? Mo12 O58 1.684(9) . ? Mo12 O84 2.204(10) . ? Mo13 O2 2.378(10) . ? Mo13 O3 1.961(10) . ? Mo13 O29 2.249(10) . ? Mo13 O30 1.893(10) . ? Mo13 O85 1.702(11) . ? Mo13 O91 1.749(11) . ? Mo14 O2 2.208(10) . ? Mo14 O3 1.896(10) . ? Mo14 O4 2.366(9) . ? Mo14 O59 1.719(13) . ? Mo14 O83 1.933(10) . ? Mo14 O92 1.747(12) . ? Mo15 O1 2.317(9) . ? Mo15 O4 2.301(9) . ? Mo15 O9 1.905(10) . ? Mo15 O10 1.677(10) . ? Mo15 O82 1.697(11) . ? Mo15 O83 1.901(10) . ? Mo16 O32 1.897(11) . ? Mo16 O33 2.160(10) . ? Mo16 O41 2.346(10) . ? Mo16 O42 1.964(11) . ? Mo16 O43 1.697(11) . ? Mo16 O88 1.743(11) . ? Mo17 O31 1.715(10) . ? Mo17 O32 1.901(11) . ? Mo17 O37 1.711(10) . ? Mo17 O38 1.937(11) . ? Mo17 O80 2.169(11) . ? Mo17 O81 2.283(10) . ? Mo18 Na6 3.641(7) . ? Mo18 O26 1.661(10) . ? Mo18 O27 1.659(11) . ? Mo18 O38 1.917(11) . ? Mo18 O39 2.371(10) . ? Mo18 O40 1.942(10) . ? Mo18 O81 2.190(10) . ? Mo19 Na11 3.630(8) . ? Mo19 O25 2.282(10) . ? Mo19 O39 2.346(11) . ? Mo19 O40 1.892(10) . ? Mo19 O44 1.685(11) . ? Mo19 O79 1.925(11) . ? Mo19 O86 1.700(11) . ? Mo20 O25 2.379(10) . ? Mo20 O41 2.173(11) . ? Mo20 O42 1.916(11) . ? Mo20 O65 1.713(11) . ? Mo20 O78 1.731(10) . ? Mo20 O79 1.905(11) . ? Na1 Na2 3.956(7) . ? Na1 O7 2.465(11) . ? Na1 O43 2.448(12) . ? Na1 O218 2.364(10) 1_554 ? Na1 O4W 2.359(11) . ? Na1 O5W 2.396(10) . ? Na1 O21W 2.374(10) . ? Na2 O58 2.481(10) . ? Na2 O109 2.911(11) 1_554 ? Na2 O110 2.291(10) 1_554 ? Na2 O219 2.316(10) 1_554 ? Na2 O1W 2.417(10) . ? Na2 O5W 2.422(12) . ? Na3 O19 2.337(12) . ? Na3 O155 2.183(12) 1_556 ? Na3 O202 2.720(11) 1_556 ? Na3 O203 2.322(10) 1_556 ? Na3 O13W 2.414(13) . ? Na3 O16W 2.364(13) . ? Na4 Na10 3.955(10) . ? Na4 O22 2.475(12) . ? Na4 O141 2.412(11) . ? Na4 O180 2.402(12) . ? Na4 O181 2.550(12) . ? Na4 O11W 2.420(13) . ? Na4 O12W 2.328(12) . ? Na5 Na9 3.380(10) . ? Na5 O11 2.665(13) . ? Na5 O124 2.406(11) . ? Na5 O227 2.390(10) . ? Na5 O9W 2.825(14) . ? Na5 O10W 2.477(13) . ? Na5 O17W 2.504(13) . ? Na5 O22W 2.505(13) . ? Na6 Na11 3.680(10) . ? Na6 O26 2.492(12) . ? Na6 O64 2.702(12) . ? Na6 O234 2.581(11) . ? Na6 O6W 2.521(12) . ? Na6 O7W 2.383(13) . ? Na6 O8W 2.366(12) . ? Na7 O17 2.531(12) . ? Na7 O24 2.862(13) . ? Na7 O60 2.568(13) . ? Na7 O156 2.449(10) 1_556 ? Na7 O13W 2.352(12) . ? Na7 O14W 2.552(13) . ? Na7 O15W 2.333(12) . ? Na8 Na13 4.012(13) . ? Na8 O8 2.366(11) . ? Na8 O118 2.953(11) 1_554 ? Na8 O148 2.377(11) . ? Na8 O2W 2.297(13) . ? Na8 O3W 2.682(17) . ? Na8 O24W 2.232(16) . ? Na9 Na10 3.601(10) . ? Na9 Na11 3.424(10) . ? Na9 O9W 2.485(12) . ? Na9 O10W 2.360(13) . ? Na9 O17W 2.400(13) . ? Na9 O18W 2.346(13) . ? Na9 O19W 2.354(13) . ? Na9 O20W 2.447(13) . ? Na10 O75 2.519(13) . ? Na10 O140 2.441(12) . ? Na10 O176 2.325(13) . ? Na10 O11W 2.495(14) . ? Na10 O19W 2.532(15) . ? Na10 O20W 2.719(14) . ? Na11 O25 2.760(13) . ? Na11 O64 2.354(12) . ? Na11 O86 2.682(13) . ? Na11 O8W 2.550(13) . ? Na11 O9W 2.383(13) . ? Na11 O18W 2.350(13) . ? Na11 P7 3.100(8) . ? Na12 Na15 3.411(16) 1_655 ? Na12 O50 2.542(16) 1_545 ? Na12 O98 2.647(17) 1_655 ? Na12 O102 2.305(17) . ? Na12 O136 2.532(13) . ? Na12 O25W 2.342(19) 1_655 ? Na13 Na17 3.217(15) . ? Na13 O10 2.378(12) . ? Na13 O143 2.334(16) . ? Na13 O144 2.506(12) . ? Na13 O173 2.468(14) 1_655 ? Na13 O2W 2.399(16) . ? Na13 O30W 2.391(15) . ? Na14 O20 2.346(17) . ? Na14 O89 2.958(18) . ? Na14 O225 2.346(18) . ? Na14 O226 2.626(14) . ? Na14 O31W 2.401(19) . ? Na15 O63 2.777(16) 1_545 ? Na15 O98 2.875(19) . ? Na15 O99 2.853(15) . ? Na15 O102 2.646(16) 1_455 ? Na15 O208 2.620(15) . ? Na15 O25W 2.371(19) . ? Na15 O26W 1.831(18) . ? Na16 O85 2.261(16) . ? Na16 O169 2.464(16) 1_545 ? Na16 O28W 2.556(18) . ? Na16 O29W 2.37(2) . ? Na17 O61 2.507(16) 1_655 ? Na17 O143 2.654(17) . ? Na17 O173 3.008(17) 1_655 ? Na17 O177 2.553(16) 1_655 ? Na17 O179 2.260(18) 1_655 ? Na17 O30W 1.997(19) . ? O1 P5 1.525(10) . ? O2 P5 1.566(11) . ? O4 P6 1.533(10) . ? O5 P6 1.521(9) . ? O14 P1 1.549(12) . ? O16 P2 1.537(11) . ? O17 P2 1.552(11) . ? O18 P3 1.546(11) . ? O25 P7 1.520(10) . ? O28 P6 1.537(9) . ? O29 P6 1.518(10) . ? O33 P7 1.568(10) . ? O34 P1 1.499(12) . ? O36 P5 1.572(10) . ? O39 P8 1.573(11) . ? O41 P8 1.550(10) . ? O47 P1 1.530(10) . ? O48 P2 1.506(11) . ? O52 P2 1.547(11) . ? O53 P3 1.514(10) . ? O54 P3 1.550(10) . ? O55 P3 1.513(10) . ? O64 P7 1.523(10) . ? O68 P1 1.538(11) . ? O70 P4 1.487(13) . ? O71 P4 1.606(11) . ? O72 P4 1.491(12) . ? O77 P4 1.505(11) . ? O80 P8 1.532(12) . ? O81 P7 1.554(10) . ? O84 P5 1.509(11) . ? O87 P8 1.508(10) . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.87(3) 2 0.13(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 -0.314 0.047 0.300 1113.0 179.0 ? 2 -0.726 0.441 0.846 813.5 206.7 ? 3 -0.072 0.797 0.915 67.8 51.3 ? 4 0.106 0.726 0.532 22.0 6.0 ?