#------------------------------------------------------------------------------ #$Date: 2020-04-23 02:03:02 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240376.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_7240376 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 'C144 H156 K11.5 Mo20 Na3 O237 P8, 2(O)' _chemical_formula_sum 'C144 H156 K11.5 Mo20 Na3 O239 P8' _chemical_formula_weight 8395.86 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-07-11 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-12 deposited with the CCDC. 2020-04-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.6564(18) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 16.3345(7) _cell_length_b 43.3770(19) _cell_length_c 22.8979(11) _cell_measurement_reflns_used 9868 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.29 _cell_volume 16191.1(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 150.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0413 _diffrn_reflns_av_unetI/netI 0.0246 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 398850 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.838 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.053 _exptl_absorpt_correction_T_max 0.1525 _exptl_absorpt_correction_T_min 0.1146 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1162 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.7515. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.722 _exptl_crystal_description block _exptl_crystal_F_000 8287 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _refine_diff_density_max 3.323 _refine_diff_density_min -1.526 _refine_diff_density_rms 0.143 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.03(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 3989 _refine_ls_number_reflns 56977 _refine_ls_number_restraints 13591 _refine_ls_restrained_S_all 0.981 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0531 _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^)+(0.0973P)^2^+68.3801P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1458 _refine_ls_wR_factor_ref 0.1478 _reflns_Friedel_coverage 0.972 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 54833 _reflns_number_total 56977 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00397b2.cif _cod_data_source_block 1_a_CCDC3 _cod_original_formula_sum 'C144 H156 K11.50 Mo20 Na3 O239 P8' _cod_database_code 7240376 _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 0.850 _shelx_estimated_absorpt_t_min 0.779 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.97(3) 0.03(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 3. Uiso/Uaniso restraints and constraints O9W \\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 O2W \\sim O3W \\sim O4W \\sim O5W \\sim O6W \\sim O7W \\sim O8W \\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 O25W \\sim O26W \\sim O1WB \\sim O1WA \\sim O23W \\sim O24W \\sim O10W: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 K1 \\sim K2 \\sim K3 \\sim K4 \\sim K6 \\sim K7 \\sim K8 \\sim K9 \\sim K10 \\sim K12 \\sim K13 \\sim K14 \\sim K15 \\sim K16 \\sim K17 \\sim K18 \\sim K20 \\sim K21 \\sim K22 \\sim K11 \\sim K5 \\sim K19: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Na1 \\sim Na2 \\sim Na3 \\sim Na4: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\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: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Mo15) \\sim Ueq, Uanis(Mo9) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.00002 Uanis(Mo4) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002 Uanis(Mo12) \\sim Ueq, Uanis(Mo13) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002 Uanis(O20W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(K19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(K11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O9W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(K5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(K18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O18W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O21W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(K14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(Na3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O2W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 4. Others Fixed Sof: K6(0.5) K8(0.5) K9(0.5) K10(0.5) K12(0.5) K13(0.5) K14(0.5) K15(0.25) K16(0.25) K17(0.25) K18(0.5) K20(0.25) K21(0.25) K22(0.25) K11(0.25) Na3(0.5) O102(0.5) O112(0.5) O117(0.5) O133(0.5) O156(0.5) O189(0.5) O213(0.5) O214(0.5) O215(0.5) O216(0.5) O217(0.5) O218(0.5) K5(0.5) K19(0.25) Na4(0.5) 5.a Ternary CH refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), 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), 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), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95), C96(H96), C97(H97), C98(H98), C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C106(H106), C107(H107), C108(H108), C109(H109), C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117), C118(H118), C119(H119), C121(H121), C123(H123), C124(H124), C125(H125), C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C133(H133), C135(H135), C136(H136), C137(H137), C139(H139), C141(H141), C142(H142), C143(H143), C144(H144) 5.b Secondary CH2 refined with riding coordinates: C7(H7a,H7b), C15(H15a,H15b), C17(H17a,H17b), C28(H28a,H28b), C50(H50a,H50b), C57(H57a,H57b), C58(H58a,H58b), C64(H64a,H64b), C70(H70a,H70b), C71(H71a,H71b), C94(H94a,H94b), C99(H99a,H99b), C110(H11a,H11b), C120(H12a,H12b), C122(H12c, H12d), C127(H12e,H12f), C134(H13a,H13b), C138(H13c,H13d) ; _shelx_res_file ; TITL 1 in P2(1) 1_a.res created by SHELXL-2018/1 at 15:03:22 on 11-Jul-2019 CELL 0.71073 16.3345 43.377 22.8979 90 93.6564 90 ZERR 2 0.0007 0.0019 0.0011 0 0.0018 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H K Mo Na O P UNIT 288 312 23 40 6 478 16 EQIV $1 1-X,-0.5+Y,2-Z EQIV $2 +X,+Y,1+Z SIMU 0.01 0.02 5 $O SIMU 0.01 0.02 5 $K SIMU 0.01 0.02 5 $Na SIMU 0.01 0.02 5 $C ISOR 0.0001 0.00002 Mo15 Mo9 ISOR 0.0001 0.0002 Mo4 ISOR 0.0001 0.0002 Mo12 Mo13 ISOR 0.001 0.002 O20W ISOR 0.001 0.002 K19 ISOR 0.001 0.002 K11 ISOR 0.01 0.02 O9W ISOR 0.001 0.002 K5 ISOR 0.001 0.002 K18 ISOR 0.001 0.002 O18W ISOR 0.001 0.002 O21W ISOR 0.001 0.002 K14 ISOR 0.001 0.002 Na3 ISOR 0.001 0.002 O2W L.S. 15 PLAN 20 SIZE 0.16 0.24 0.25 TEMP -123.15 FREE C26 K11 FREE H26 K11 FREE C33 K11 FREE C70 K17 FREE H70b K17 FREE C103 K20 FREE C123 K21 FREE K3 P2 FREE K3 Mo13 FREE K3 K20 FREE K15 Na2 FREE K15 Na3 FREE K16 K17 FREE K18 C54_$1 FREE K18 K9 FREE K4 Mo14 FREE K4 Mo15 FREE K4 Na2 FREE K6 Mo20 FREE K6 K3 FREE K6 Mo13 FREE K10 Mo15 FREE K10 Mo14 FREE K10 K20 FREE K10 K3 FREE C133 K4 FREE K22 C141 FREE C132 K11_$2 FREE Mo1 K9 FREE Mo2 K18 FREE K13 O9W FREE K13 P7 FREE K7 K21 FREE K14 Mo6 FREE K20 H103 FREE K20 H13d FREE K20 H144 FREE Mo20 K13 FREE Mo14 Na2 FREE Na2 Na3 FREE Na2 Mo13 FREE Na2 P1 FREE Mo7 K14 FREE Mo19 K8 BIND O23W Na4 FREE O24W O16W FREE P1 K4 FREE P1 K15 bloc 1 ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 50 OMIT -1 0 8 OMIT 3 0 3 OMIT -6 1 5 OMIT -6 -1 5 OMIT 5 0 5 OMIT 3 -2 6 OMIT 6 -1 3 OMIT 6 1 3 OMIT 0 -3 2 OMIT 0 3 2 OMIT 0 -4 2 OMIT 0 4 2 OMIT -7 -6 3 OMIT 3 0 0 OMIT -3 0 2 OMIT 1 -14 2 OMIT 1 -7 1 OMIT -1 7 3 OMIT -1 -7 3 REM REM REM WGHT 0.097300 68.380104 BASF 0.02976 FVAR 0.14205 C1 1 0.546094 1.082217 0.321290 11.00000 0.03343 0.03592 = 0.04978 -0.00310 0.00280 -0.00339 AFIX 13 H1 2 0.537194 1.059894 0.329762 11.00000 -1.20000 AFIX 0 C2 1 0.543180 1.085986 0.429304 11.00000 0.03078 0.03355 = 0.05082 -0.00192 0.00807 -0.00467 AFIX 13 H2 2 0.532992 1.063330 0.425289 11.00000 -1.20000 AFIX 0 C3 1 0.520189 1.105974 0.549287 11.00000 0.02822 0.02924 = 0.04753 -0.00540 0.00808 -0.00198 AFIX 13 H3 2 0.506224 1.102260 0.590591 11.00000 -1.20000 AFIX 0 C4 1 0.616734 1.091677 0.471057 11.00000 0.02821 0.03077 = 0.04953 -0.00696 0.00648 -0.00147 AFIX 13 H4 2 0.634735 1.113558 0.466891 11.00000 -1.20000 AFIX 0 C5 1 0.518224 1.158428 0.586816 11.00000 0.02732 0.02811 = 0.04058 -0.00274 0.00990 -0.00465 AFIX 13 H5 2 0.502195 1.146926 0.622174 11.00000 -1.20000 AFIX 0 C6 1 0.448475 1.177626 0.564294 11.00000 0.02437 0.03242 = 0.04094 -0.00432 0.00759 -0.00152 AFIX 13 H6 2 0.462252 1.187392 0.526597 11.00000 -1.20000 AFIX 0 C7 1 0.367485 1.160083 0.554863 11.00000 0.03039 0.03544 = 0.04662 -0.00685 0.00411 -0.00218 AFIX 23 H7A 2 0.322032 1.175094 0.549103 11.00000 -1.20000 H7B 2 0.368804 1.147559 0.518791 11.00000 -1.20000 AFIX 0 C8 1 0.501572 1.221817 0.619066 11.00000 0.02471 0.02396 = 0.03048 -0.00289 0.00847 -0.00172 AFIX 13 H8 2 0.487009 1.238045 0.647639 11.00000 -1.20000 AFIX 0 C9 1 0.574336 1.202929 0.644827 11.00000 0.02312 0.02735 = 0.03261 -0.00005 0.00443 -0.00498 AFIX 13 H9 2 0.558048 1.193194 0.681937 11.00000 -1.20000 AFIX 0 C10 1 0.596055 1.177166 0.602736 11.00000 0.02353 0.02748 = 0.03702 -0.00405 0.00513 -0.00296 AFIX 13 H10 2 0.614769 1.186813 0.566226 11.00000 -1.20000 AFIX 0 C11 1 0.514137 1.268009 0.558604 11.00000 0.02369 0.02619 = 0.03200 0.00175 0.00507 -0.00489 AFIX 13 H11 2 0.499064 1.277775 0.595994 11.00000 -1.20000 AFIX 0 C12 1 0.444974 1.272540 0.512417 11.00000 0.01848 0.02401 = 0.02913 0.00262 0.00510 -0.00227 AFIX 13 H12 2 0.455963 1.259551 0.477694 11.00000 -1.20000 AFIX 0 C13 1 0.514477 1.315460 0.470856 11.00000 0.01712 0.02332 = 0.02748 0.00076 0.00583 0.00268 AFIX 13 H13 2 0.506662 1.337219 0.457188 11.00000 -1.20000 AFIX 0 C14 1 0.584460 1.314221 0.516650 11.00000 0.01935 0.02666 = 0.02430 0.00157 0.00703 0.00006 AFIX 13 H14 2 0.573839 1.328847 0.549066 11.00000 -1.20000 AFIX 0 C15 1 0.361212 1.264380 0.532282 11.00000 0.02365 0.03074 = 0.03904 0.00418 0.00284 -0.00271 AFIX 23 H15A 2 0.318643 1.271966 0.503063 11.00000 -1.20000 H15B 2 0.356115 1.241673 0.534488 11.00000 -1.20000 AFIX 0 C16 1 0.594411 1.281031 0.541512 11.00000 0.01886 0.02346 = 0.02755 0.00529 0.00312 -0.00281 AFIX 13 H16 2 0.616659 1.267468 0.510960 11.00000 -1.20000 AFIX 0 C17 1 0.376540 1.306745 0.345148 11.00000 0.02038 0.03870 = 0.03339 -0.00208 0.00166 0.00060 AFIX 23 H17A 2 0.334574 1.299888 0.314814 11.00000 -1.20000 H17B 2 0.364001 1.296909 0.382557 11.00000 -1.20000 AFIX 0 C18 1 0.460270 1.295983 0.328420 11.00000 0.02027 0.03256 = 0.02534 -0.00052 0.00246 0.00275 AFIX 13 H18 2 0.463446 1.273058 0.332562 11.00000 -1.20000 AFIX 0 C19 1 0.541118 1.294972 0.245287 11.00000 0.02220 0.02627 = 0.02328 0.00255 0.00052 0.00201 AFIX 13 H19 2 0.539817 1.299423 0.202388 11.00000 -1.20000 AFIX 0 C20 1 0.611077 1.312670 0.276611 11.00000 0.01718 0.02841 = 0.02205 0.00241 0.00057 0.00275 AFIX 13 H20 2 0.599455 1.335204 0.272011 11.00000 -1.20000 AFIX 0 C21 1 0.614366 1.304936 0.341745 11.00000 0.01730 0.02668 = 0.01956 0.00232 0.00170 0.00227 AFIX 13 H21 2 0.628142 1.282576 0.346473 11.00000 -1.20000 AFIX 0 C22 1 0.530277 1.310367 0.365387 11.00000 0.01592 0.02660 = 0.02661 0.00354 0.00435 0.00323 AFIX 13 H22 2 0.520560 1.333058 0.368378 11.00000 -1.20000 AFIX 0 C23 1 0.549401 1.242021 0.208894 11.00000 0.01837 0.02893 = 0.02492 -0.00331 0.00146 0.00099 AFIX 13 H23 2 0.539693 1.253328 0.171027 11.00000 -1.20000 AFIX 0 C24 1 0.628588 1.224609 0.208366 11.00000 0.01875 0.02975 = 0.02526 -0.00285 0.00096 -0.00069 AFIX 13 H24 2 0.641819 1.215832 0.248237 11.00000 -1.20000 AFIX 0 C25 1 0.621892 1.197923 0.163748 11.00000 0.02223 0.03259 = 0.03327 -0.00491 0.00325 0.00305 AFIX 13 H25 2 0.614170 1.206207 0.123014 11.00000 -1.20000 AFIX 0 C26 1 0.549965 1.178100 0.177554 11.00000 0.02606 0.03648 = 0.03938 -0.00535 0.00345 0.00261 AFIX 13 H26 2 0.544451 1.161303 0.147648 11.00000 -1.20000 AFIX 0 C27 1 0.475895 1.219868 0.217378 11.00000 0.02033 0.03342 = 0.03516 -0.00272 0.00090 -0.00121 AFIX 13 H27 2 0.483227 1.210252 0.257058 11.00000 -1.20000 AFIX 0 C28 1 0.394300 1.234428 0.211170 11.00000 0.02207 0.03382 = 0.03803 -0.00503 0.00031 0.00330 AFIX 23 H28A 2 0.392953 1.252556 0.237358 11.00000 -1.20000 H28B 2 0.383114 1.241592 0.170391 11.00000 -1.20000 AFIX 0 C29 1 0.552963 1.131914 0.239191 11.00000 0.02893 0.03763 = 0.04569 -0.00414 0.00309 0.00177 AFIX 13 H29 2 0.542273 1.121961 0.200055 11.00000 -1.20000 AFIX 0 C30 1 0.632129 1.118065 0.270850 11.00000 0.03171 0.03738 = 0.04844 -0.00323 0.00864 -0.00051 AFIX 13 H30 2 0.644451 1.129745 0.308028 11.00000 -1.20000 AFIX 0 C31 1 0.621353 1.085748 0.285263 11.00000 0.03569 0.03926 = 0.05306 -0.00342 0.00536 0.00282 AFIX 13 H31 2 0.612470 1.073655 0.248220 11.00000 -1.20000 AFIX 0 C32 1 0.479595 1.125483 0.278579 11.00000 0.03325 0.03909 = 0.05528 0.00044 0.00593 -0.00369 AFIX 13 H32 2 0.486991 1.137648 0.315637 11.00000 -1.20000 AFIX 0 C33 1 0.394772 1.133697 0.245985 11.00000 0.03828 0.04762 = 0.06114 0.00404 0.00502 -0.00001 C34 1 0.833824 1.378622 0.065578 11.00000 0.02448 0.03215 = 0.04078 -0.00095 0.00140 0.00500 AFIX 13 H34 2 0.823104 1.401318 0.064377 11.00000 -1.20000 AFIX 0 C35 1 0.846711 1.368131 0.005084 11.00000 0.02420 0.03357 = 0.04133 -0.00041 0.00209 0.00546 AFIX 13 H35 2 0.854091 1.345245 0.005246 11.00000 -1.20000 AFIX 0 C36 1 0.926244 1.383677 -0.016779 11.00000 0.02738 0.03342 = 0.04381 -0.01036 0.00184 0.00321 AFIX 13 H36 2 0.935400 1.376396 -0.057283 11.00000 -1.20000 AFIX 0 C37 1 0.986742 1.387046 0.079811 11.00000 0.02871 0.04123 = 0.04267 -0.00275 -0.00191 -0.00045 AFIX 13 H37 2 0.977874 1.409834 0.077418 11.00000 -1.20000 AFIX 0 C38 1 0.911648 1.372965 0.105209 11.00000 0.02442 0.03431 = 0.03556 -0.00340 -0.00289 0.00267 AFIX 13 H38 2 0.920205 1.350259 0.110077 11.00000 -1.20000 AFIX 0 C39 1 1.066296 1.381633 0.115180 11.00000 0.03303 0.05008 = 0.05129 -0.00246 -0.00229 0.00509 C40 1 0.910418 1.368341 0.211264 11.00000 0.02379 0.03283 = 0.03757 0.00247 -0.00286 -0.00102 AFIX 13 H40 2 0.914168 1.346104 0.200226 11.00000 -1.20000 AFIX 0 C41 1 0.833538 1.373489 0.246058 11.00000 0.02266 0.02947 = 0.03267 0.00416 -0.00261 -0.00244 AFIX 13 H41 2 0.840136 1.361220 0.283033 11.00000 -1.20000 AFIX 0 C42 1 0.826066 1.405810 0.261600 11.00000 0.02260 0.02898 = 0.03359 0.00125 0.00042 0.00128 AFIX 13 H42 2 0.816775 1.418291 0.225058 11.00000 -1.20000 AFIX 0 C43 1 0.905484 1.416599 0.294808 11.00000 0.02389 0.02511 = 0.03379 0.00111 -0.00164 0.00196 AFIX 13 H43 2 0.909443 1.407452 0.334976 11.00000 -1.20000 AFIX 0 C44 1 0.981288 1.408210 0.263088 11.00000 0.02515 0.02993 = 0.03689 -0.00191 -0.00226 -0.00026 AFIX 13 H44 2 0.982876 1.421356 0.227302 11.00000 -1.20000 AFIX 0 C45 1 0.910606 1.463476 0.354093 11.00000 0.02300 0.02547 = 0.03768 0.00084 -0.00612 -0.00170 AFIX 13 H45 2 0.914989 1.446927 0.384537 11.00000 -1.20000 AFIX 0 C46 1 0.833981 1.483917 0.363141 11.00000 0.02273 0.02818 = 0.03646 -0.00042 0.00263 -0.00267 AFIX 13 H46 2 0.839545 1.494093 0.402381 11.00000 -1.20000 AFIX 0 C47 1 0.826426 1.508048 0.315352 11.00000 0.01966 0.02407 = 0.04198 0.00040 0.00015 -0.00549 AFIX 13 H47 2 0.814918 1.498033 0.276355 11.00000 -1.20000 AFIX 0 C48 1 0.907741 1.526492 0.316165 11.00000 0.02043 0.02520 = 0.04469 0.00086 0.00298 -0.00359 AFIX 13 H48 2 0.913385 1.539752 0.351920 11.00000 -1.20000 AFIX 0 C49 1 0.981553 1.505515 0.313961 11.00000 0.02183 0.02449 = 0.03724 0.00093 0.00051 0.00116 AFIX 13 H49 2 0.978752 1.495135 0.274890 11.00000 -1.20000 AFIX 0 C50 1 1.062427 1.522031 0.321670 11.00000 0.02094 0.02697 = 0.04696 0.00412 0.00325 -0.00452 AFIX 23 H50A 2 1.107303 1.506678 0.325350 11.00000 -1.20000 H50B 2 1.070410 1.534716 0.286543 11.00000 -1.20000 AFIX 0 C51 1 1.060347 1.413907 0.302209 11.00000 0.02727 0.04003 = 0.04585 -0.00390 -0.00147 -0.00047 C52 1 0.927555 1.433739 -0.067444 11.00000 0.02794 0.03300 = 0.04547 -0.00612 0.00868 0.00314 AFIX 13 H52 2 0.935272 1.420023 -0.101762 11.00000 -1.20000 AFIX 0 C53 1 0.850549 1.453281 -0.078769 11.00000 0.03004 0.03164 = 0.04797 -0.00659 0.00902 -0.00224 AFIX 13 H53 2 0.837049 1.463633 -0.041564 11.00000 -1.20000 AFIX 0 C54 1 0.864204 1.477694 -0.124919 11.00000 0.03485 0.03650 = 0.05159 -0.00449 0.00869 0.00034 AFIX 13 H54 2 0.874284 1.467189 -0.162666 11.00000 -1.20000 AFIX 0 C55 1 0.940644 1.496362 -0.104960 11.00000 0.03668 0.03457 = 0.05444 -0.00345 0.01609 0.00157 AFIX 13 H55 2 0.950402 1.512950 -0.134037 11.00000 -1.20000 AFIX 0 C56 1 1.001847 1.452940 -0.055106 11.00000 0.03323 0.04031 = 0.05159 -0.00305 0.01119 0.00024 AFIX 13 H56 2 0.996766 1.463157 -0.016355 11.00000 -1.20000 AFIX 0 C57 1 1.084219 1.435570 -0.052522 11.00000 0.03555 0.04775 = 0.05386 -0.00020 0.00507 -0.00182 AFIX 23 H57A 2 1.129772 1.450533 -0.046683 11.00000 -1.20000 H57B 2 1.086933 1.421285 -0.018733 11.00000 -1.20000 AFIX 0 C58 1 0.690552 0.998450 0.722831 11.00000 0.02735 0.02894 = 0.04328 -0.00010 0.00587 -0.00060 AFIX 23 H58A 2 0.734133 1.010435 0.744594 11.00000 -1.20000 H58B 2 0.692630 0.977159 0.738431 11.00000 -1.20000 AFIX 0 C59 1 0.610394 1.012025 0.734411 11.00000 0.02621 0.02150 = 0.03980 -0.00030 0.00775 0.00117 AFIX 13 H59 2 0.599442 1.008527 0.776370 11.00000 -1.20000 AFIX 0 C60 1 0.538720 0.998559 0.695069 11.00000 0.02773 0.02331 = 0.03770 0.00157 0.00943 0.00101 AFIX 13 H60 2 0.551702 0.998353 0.652979 11.00000 -1.20000 AFIX 0 C61 1 0.460102 1.015934 0.703810 11.00000 0.02650 0.02266 = 0.03963 0.00121 0.00457 -0.00042 AFIX 13 H61 2 0.443464 1.012611 0.744614 11.00000 -1.20000 AFIX 0 C62 1 0.543116 0.942681 0.681879 11.00000 0.02871 0.02440 = 0.03075 -0.00168 0.00805 0.00171 AFIX 13 H62 2 0.551758 0.949938 0.641279 11.00000 -1.20000 AFIX 0 C63 1 0.608831 0.917635 0.763010 11.00000 0.02691 0.02325 = 0.03322 -0.00078 -0.00131 -0.00123 AFIX 13 H63 2 0.604611 0.936181 0.788585 11.00000 -1.20000 AFIX 0 C64 1 0.689709 0.901046 0.779234 11.00000 0.02944 0.02907 = 0.04341 -0.00020 -0.00057 -0.00058 AFIX 23 H64A 2 0.735888 0.915146 0.772673 11.00000 -1.20000 H64B 2 0.692220 0.895759 0.821370 11.00000 -1.20000 AFIX 0 C65 1 0.533484 0.896785 0.769828 11.00000 0.02647 0.02121 = 0.03273 -0.00148 0.00241 -0.00174 AFIX 13 H65 2 0.543049 0.876050 0.752432 11.00000 -1.20000 AFIX 0 C66 1 0.456103 0.910367 0.742973 11.00000 0.02731 0.02025 = 0.03663 -0.00211 -0.00359 -0.00302 AFIX 13 H66 2 0.440782 0.928746 0.766278 11.00000 -1.20000 AFIX 0 C67 1 0.471624 0.920701 0.679631 11.00000 0.02504 0.02236 = 0.03660 -0.00550 0.00327 0.00227 AFIX 13 H67 2 0.485890 0.902149 0.656426 11.00000 -1.20000 AFIX 0 C68 1 0.541473 0.865353 0.858432 11.00000 0.02939 0.02186 = 0.03424 -0.00264 -0.00298 -0.00156 AFIX 13 H68 2 0.553096 0.849295 0.828736 11.00000 -1.20000 AFIX 0 C69 1 0.465664 1.102203 0.449064 11.00000 0.03054 0.03679 = 0.05057 -0.00503 0.00611 -0.00188 AFIX 13 H69 2 0.470154 1.124947 0.442884 11.00000 -1.20000 AFIX 0 C70 1 0.390236 1.090264 0.416983 11.00000 0.03648 0.04594 = 0.05760 -0.00864 0.00572 -0.00734 AFIX 23 H70A 2 0.396561 1.091361 0.374321 11.00000 -1.20000 H70B 2 0.381919 1.068403 0.427524 11.00000 -1.20000 AFIX 0 C71 1 1.074036 1.582441 0.164945 11.00000 0.02833 0.03889 = 0.05894 0.00581 0.00123 -0.00350 AFIX 23 H71A 2 1.073775 1.579195 0.122137 11.00000 -1.20000 H71B 2 1.084824 1.604553 0.172896 11.00000 -1.20000 AFIX 0 C72 1 0.992841 1.574045 0.185502 11.00000 0.02509 0.02716 = 0.05084 0.00208 0.00039 -0.00493 AFIX 13 H72 2 0.986784 1.551105 0.184668 11.00000 -1.20000 AFIX 0 C73 1 0.915571 1.576261 0.269623 11.00000 0.02126 0.02395 = 0.04774 -0.00007 0.00309 -0.00747 AFIX 13 H73 2 0.918647 1.582387 0.311808 11.00000 -1.20000 AFIX 0 C74 1 0.844491 1.592956 0.238339 11.00000 0.02202 0.02901 = 0.05097 0.00347 0.00055 -0.00231 AFIX 13 H74 2 0.854026 1.615707 0.240686 11.00000 -1.20000 AFIX 0 C75 1 0.839997 1.582723 0.174228 11.00000 0.02237 0.02733 = 0.05345 0.00288 0.00197 -0.00582 AFIX 13 H75 2 0.827693 1.560155 0.171999 11.00000 -1.20000 AFIX 0 C76 1 0.920308 1.589061 0.145794 11.00000 0.02586 0.02885 = 0.05485 0.00388 0.00287 -0.00277 AFIX 13 H76 2 0.929171 1.611706 0.140983 11.00000 -1.20000 AFIX 0 C77 1 0.935856 1.591253 0.041843 11.00000 0.02990 0.02956 = 0.05477 0.00325 0.00554 -0.00665 AFIX 13 H77 2 0.943083 1.613394 0.053201 11.00000 -1.20000 AFIX 0 C78 1 0.933647 1.542154 -0.042032 11.00000 0.03132 0.03218 = 0.05670 -0.00278 0.00975 -0.00109 AFIX 13 H78 2 0.946017 1.551835 -0.080114 11.00000 -1.20000 AFIX 0 C79 1 0.854646 1.554904 -0.022294 11.00000 0.03206 0.03285 = 0.05269 -0.00553 0.00750 -0.00464 AFIX 13 H79 2 0.837171 1.542766 0.011893 11.00000 -1.20000 AFIX 0 C80 1 0.865194 1.587872 -0.005347 11.00000 0.02949 0.02769 = 0.05655 -0.00162 0.00257 -0.00244 AFIX 13 H80 2 0.878254 1.600117 -0.040568 11.00000 -1.20000 AFIX 0 C81 1 1.005195 1.547733 0.002986 11.00000 0.02935 0.03313 = 0.05880 -0.00173 0.00891 0.00017 AFIX 13 H81 2 0.996071 1.535262 0.038722 11.00000 -1.20000 AFIX 0 C82 1 1.088750 1.540167 -0.017218 11.00000 0.03721 0.04551 = 0.06891 -0.00197 0.00912 -0.00165 C83 1 0.912166 1.240389 0.227857 11.00000 0.02584 0.03167 = 0.03038 -0.00299 0.00552 0.00265 AFIX 13 H83 2 0.889197 1.237713 0.266989 11.00000 -1.20000 AFIX 0 C84 1 0.925385 1.274143 0.218370 11.00000 0.01996 0.02715 = 0.02880 0.00499 0.00249 -0.00209 AFIX 13 H84 2 0.942312 1.276886 0.177486 11.00000 -1.20000 AFIX 0 C85 1 0.993241 1.286010 0.258941 11.00000 0.02046 0.03392 = 0.02724 0.00605 0.00725 0.00378 AFIX 13 H85 2 1.002437 1.308312 0.250438 11.00000 -1.20000 AFIX 0 C86 1 1.059872 1.237746 0.265806 11.00000 0.02770 0.03548 = 0.03178 0.00383 0.00585 0.00168 AFIX 13 H86 2 1.048271 1.235809 0.308005 11.00000 -1.20000 AFIX 0 C87 1 0.992721 1.222799 0.228343 11.00000 0.02437 0.03073 = 0.03326 0.00145 0.00781 0.00470 AFIX 13 H87 2 1.010064 1.220736 0.187424 11.00000 -1.20000 AFIX 0 C88 1 0.999437 1.165988 0.220815 11.00000 0.03033 0.03510 = 0.03977 0.00273 0.00965 0.00710 AFIX 13 H88 2 1.009441 1.171465 0.179450 11.00000 -1.20000 AFIX 0 C89 1 0.927942 1.143327 0.222088 11.00000 0.03201 0.03372 = 0.03794 0.00176 0.00843 0.00299 AFIX 13 H89 2 0.943277 1.124380 0.200430 11.00000 -1.20000 AFIX 0 C90 1 0.876495 1.264702 0.633103 11.00000 0.02574 0.02905 = 0.02792 -0.00393 0.00492 -0.00261 AFIX 13 H90 2 0.881267 1.283324 0.658839 11.00000 -1.20000 AFIX 0 C91 1 0.875960 1.275607 0.571468 11.00000 0.02274 0.02755 = 0.02451 -0.00246 0.00071 -0.00097 AFIX 13 H91 2 0.866224 1.257346 0.545287 11.00000 -1.20000 AFIX 0 C92 1 0.957540 1.289964 0.557710 11.00000 0.02456 0.03284 = 0.02442 -0.00056 0.00588 -0.00279 AFIX 13 H92 2 0.965240 1.309877 0.579371 11.00000 -1.20000 AFIX 0 C93 1 1.027926 1.268062 0.575690 11.00000 0.02667 0.03221 = 0.02866 0.00141 0.00364 -0.00112 AFIX 13 H93 2 1.022627 1.248796 0.551762 11.00000 -1.20000 AFIX 0 C94 1 1.111577 1.282527 0.568778 11.00000 0.02865 0.04081 = 0.03776 0.00642 0.00178 0.00047 AFIX 23 H94A 2 1.115524 1.289689 0.528002 11.00000 -1.20000 H94B 2 1.119175 1.300533 0.595135 11.00000 -1.20000 AFIX 0 C95 1 0.951418 1.244480 0.648373 11.00000 0.02734 0.03048 = 0.02708 0.00109 0.00377 -0.00398 AFIX 13 H95 2 0.953224 1.239525 0.691088 11.00000 -1.20000 AFIX 0 C96 1 0.966861 1.124254 0.619563 11.00000 0.02403 0.03156 = 0.04341 0.00418 -0.00079 0.00845 AFIX 13 H96 2 0.974987 1.101837 0.628325 11.00000 -1.20000 AFIX 0 C97 1 0.889821 1.135563 0.647132 11.00000 0.02730 0.03117 = 0.03985 0.00459 -0.00157 0.00115 AFIX 13 H97 2 0.897332 1.133451 0.690633 11.00000 -1.20000 AFIX 0 C98 1 1.030123 1.172504 0.624948 11.00000 0.02237 0.03175 = 0.03923 0.00050 -0.00003 0.00245 AFIX 13 H98 2 1.027952 1.173659 0.581259 11.00000 -1.20000 AFIX 0 C99 1 1.106848 1.187734 0.648901 11.00000 0.02954 0.03967 = 0.04607 -0.00359 -0.00160 0.00380 AFIX 23 H99A 2 1.101417 1.210337 0.644078 11.00000 -1.20000 H99B 2 1.114947 1.183271 0.691277 11.00000 -1.20000 AFIX 0 C100 1 0.952562 1.188339 0.646689 11.00000 0.02329 0.03109 = 0.03323 -0.00058 0.00431 0.00242 AFIX 13 H100 2 0.959129 1.191951 0.689866 11.00000 -1.20000 AFIX 0 C101 1 0.876202 1.169386 0.631372 11.00000 0.02462 0.03289 = 0.03470 0.00379 0.00286 0.00086 AFIX 13 H101 2 0.862907 1.170902 0.588230 11.00000 -1.20000 AFIX 0 C102 1 0.473751 1.050348 0.693539 11.00000 0.02558 0.02672 = 0.04098 0.00107 0.00340 -0.00102 AFIX 13 H102 2 0.488516 1.053473 0.652238 11.00000 -1.20000 AFIX 0 C103 1 0.543931 1.061903 0.734740 11.00000 0.02511 0.02384 = 0.04297 0.00165 0.00364 -0.00130 AFIX 13 H103 2 0.553116 1.084366 0.727826 11.00000 -1.20000 AFIX 0 C104 1 0.600384 0.892701 0.942936 11.00000 0.03144 0.02899 = 0.03768 -0.00020 -0.00029 -0.00361 AFIX 13 H104 2 0.588402 0.912386 0.921322 11.00000 -1.20000 AFIX 0 C105 1 0.678739 0.896784 0.977807 11.00000 0.04155 0.04372 = 0.04845 -0.00489 -0.00501 -0.00370 C106 1 0.527170 0.885549 0.977991 11.00000 0.02842 0.02910 = 0.03452 0.00348 -0.00014 -0.00317 AFIX 13 H106 2 0.538021 0.866645 1.002255 11.00000 -1.20000 AFIX 0 C107 1 0.449110 0.881218 0.937632 11.00000 0.02893 0.02373 = 0.03242 0.00059 0.00224 -0.00647 AFIX 13 H107 2 0.434160 0.900993 0.917185 11.00000 -1.20000 AFIX 0 C108 1 0.466547 0.855731 0.892102 11.00000 0.03057 0.02291 = 0.03615 0.00143 -0.00241 -0.00344 AFIX 13 H108 2 0.479700 0.836048 0.913421 11.00000 -1.20000 AFIX 0 C109 1 0.976495 1.308810 0.355993 11.00000 0.01978 0.03011 = 0.02838 -0.00071 0.00396 0.00087 AFIX 13 H109 2 0.986227 1.328217 0.333906 11.00000 -1.20000 AFIX 0 C110 1 1.132993 1.309128 0.375525 11.00000 0.02466 0.04531 = 0.03737 -0.00070 0.00543 0.00182 AFIX 23 H11A 2 1.139757 1.295863 0.340980 11.00000 -1.20000 H11B 2 1.135209 1.330904 0.362778 11.00000 -1.20000 AFIX 0 C111 1 1.049070 1.302556 0.400469 11.00000 0.02038 0.03289 = 0.02515 0.00380 0.00419 -0.00138 AFIX 13 H111 2 1.046884 1.281022 0.415883 11.00000 -1.20000 AFIX 0 C112 1 0.974235 1.325357 0.476258 11.00000 0.02529 0.02875 = 0.02838 -0.00097 0.00445 0.00038 AFIX 13 H112 2 0.978445 1.340220 0.509700 11.00000 -1.20000 AFIX 0 C113 1 0.904181 1.335024 0.431913 11.00000 0.02217 0.02577 = 0.02520 0.00016 0.01028 0.00211 AFIX 13 H113 2 0.917744 1.355342 0.414293 11.00000 -1.20000 AFIX 0 C114 1 0.897532 1.310904 0.384789 11.00000 0.02018 0.02797 = 0.02540 0.00562 0.00282 0.00156 AFIX 13 H114 2 0.884355 1.290498 0.402217 11.00000 -1.20000 AFIX 0 C115 1 0.912385 1.133958 0.283054 11.00000 0.02612 0.03347 = 0.04168 0.00322 0.01116 0.00335 AFIX 13 H115 2 0.892698 1.152259 0.304715 11.00000 -1.20000 AFIX 0 C116 1 0.992475 1.121913 0.314476 11.00000 0.02997 0.03134 = 0.04377 0.00791 0.00953 0.00868 AFIX 13 H116 2 1.006356 1.101438 0.297639 11.00000 -1.20000 AFIX 0 C117 1 1.048580 1.110053 0.490703 11.00000 0.02376 0.02959 = 0.04706 0.00136 0.00316 0.00295 AFIX 13 H117 2 1.046635 1.131541 0.474857 11.00000 -1.20000 AFIX 0 C118 1 0.969350 1.103537 0.520921 11.00000 0.02061 0.02774 = 0.04237 0.00321 0.00547 0.00472 AFIX 13 H118 2 0.974824 1.083719 0.543138 11.00000 -1.20000 AFIX 0 C119 1 0.895735 1.102172 0.478578 11.00000 0.02478 0.02666 = 0.04462 0.00190 0.00436 0.00175 AFIX 13 H119 2 0.885439 1.123138 0.461491 11.00000 -1.20000 AFIX 0 C120 1 1.124510 1.106268 0.530252 11.00000 0.02023 0.03826 = 0.05059 0.00115 -0.00280 0.00680 AFIX 23 H12A 2 1.172819 1.109795 0.507115 11.00000 -1.20000 H12B 2 1.124834 1.122408 0.560836 11.00000 -1.20000 AFIX 0 C121 1 1.063467 1.143569 0.308940 11.00000 0.02944 0.03680 = 0.04527 0.00603 0.00550 0.00140 AFIX 13 H121 2 1.053462 1.162660 0.331904 11.00000 -1.20000 AFIX 0 C122 1 1.143378 1.222313 0.254981 11.00000 0.02981 0.03967 = 0.04686 0.00027 0.00261 0.00306 AFIX 23 H12C 2 1.142326 1.200614 0.268317 11.00000 -1.20000 H12D 2 1.151206 1.222253 0.212463 11.00000 -1.20000 AFIX 0 C123 1 0.598199 1.085970 0.534695 11.00000 0.02792 0.03090 = 0.05044 -0.00374 0.00940 -0.00367 AFIX 13 H123 2 0.585891 1.063614 0.540214 11.00000 -1.20000 AFIX 0 C124 1 0.517069 1.025898 1.135325 11.00000 0.03540 0.02711 = 0.04303 -0.00073 0.00062 -0.00599 AFIX 13 H124 2 0.522723 1.018396 1.176681 11.00000 -1.20000 AFIX 0 C125 1 0.513708 0.970407 1.115624 11.00000 0.03075 0.02924 = 0.03958 0.00308 -0.00385 -0.00406 AFIX 13 H125 2 0.519822 0.969483 1.159322 11.00000 -1.20000 AFIX 0 C126 1 0.588113 0.956828 1.090134 11.00000 0.03320 0.03035 = 0.04155 0.00057 -0.00103 -0.00687 AFIX 13 H126 2 0.587361 0.961580 1.047369 11.00000 -1.20000 AFIX 0 C127 1 0.666343 0.969194 1.120969 11.00000 0.03564 0.03797 = 0.05481 0.00170 0.00311 -0.00320 AFIX 23 H12E 2 0.663522 0.991986 1.121870 11.00000 -1.20000 H12F 2 0.669955 0.961786 1.161947 11.00000 -1.20000 AFIX 0 C128 1 0.436568 0.953954 1.093777 11.00000 0.03044 0.02826 = 0.04080 0.00037 -0.00157 -0.00648 AFIX 13 H128 2 0.428293 0.958110 1.050850 11.00000 -1.20000 AFIX 0 C129 1 0.445673 0.919068 1.101562 11.00000 0.03019 0.02948 = 0.03621 0.00344 -0.00040 -0.00758 AFIX 13 H129 2 0.452183 0.914852 1.144543 11.00000 -1.20000 AFIX 0 C130 1 0.521486 0.907242 1.074840 11.00000 0.03210 0.02495 = 0.03977 -0.00140 -0.00122 -0.00270 AFIX 13 H130 2 0.528217 0.884748 1.083420 11.00000 -1.20000 AFIX 0 C131 1 0.519632 1.100334 0.954485 11.00000 0.02738 0.02998 = 0.04941 0.00043 0.00734 -0.00043 AFIX 13 H131 2 0.523795 1.116946 0.984809 11.00000 -1.20000 AFIX 0 C132 1 0.507453 1.070082 1.043261 11.00000 0.03023 0.03020 = 0.04842 0.00315 0.00462 -0.00297 AFIX 13 H132 2 0.511905 1.091284 1.060315 11.00000 -1.20000 AFIX 0 C133 1 0.450131 1.107612 0.911173 11.00000 0.02840 0.02706 = 0.04915 0.00010 0.00364 -0.00118 AFIX 13 H133 2 0.462361 1.128103 0.893708 11.00000 -1.20000 AFIX 0 C134 1 0.666152 1.068563 1.055755 11.00000 0.03603 0.03936 = 0.06276 0.00627 0.00262 -0.00281 AFIX 23 H13A 2 0.711796 1.056814 1.075667 11.00000 -1.20000 H13B 2 0.676334 1.069734 1.013653 11.00000 -1.20000 AFIX 0 C135 1 0.586247 1.051497 1.062797 11.00000 0.03254 0.02978 = 0.05134 0.00454 0.00445 -0.00277 AFIX 13 H135 2 0.586801 1.032136 1.039118 11.00000 -1.20000 AFIX 0 C136 1 0.431274 1.055367 1.061802 11.00000 0.03053 0.03257 = 0.04724 -0.00089 0.00347 -0.00340 AFIX 13 H136 2 0.420532 1.036290 1.038014 11.00000 -1.20000 AFIX 0 C137 1 0.445390 1.084071 0.860689 11.00000 0.02656 0.02563 = 0.04910 0.00208 0.00547 -0.00011 AFIX 13 H137 2 0.431000 1.063475 0.876768 11.00000 -1.20000 AFIX 0 C138 1 0.683607 1.075417 0.858514 11.00000 0.02706 0.03794 = 0.05138 -0.00430 0.00296 0.00461 AFIX 23 H13C 2 0.685162 1.060666 0.825612 11.00000 -1.20000 H13D 2 0.696705 1.096166 0.843704 11.00000 -1.20000 AFIX 0 C139 1 0.594172 1.075679 0.882331 11.00000 0.02723 0.02924 = 0.04939 -0.00205 0.00506 -0.00371 AFIX 13 H139 2 0.583687 1.055240 0.900627 11.00000 -1.20000 AFIX 0 C140 1 1.140593 1.129867 0.331269 11.00000 0.03395 0.04787 = 0.05617 0.00907 0.00393 0.00293 C141 1 0.909461 1.079587 0.429418 11.00000 0.02476 0.02846 = 0.04424 0.00014 0.00677 0.00776 AFIX 13 H141 2 0.917645 1.058563 0.446734 11.00000 -1.20000 AFIX 0 C142 1 0.987729 1.088827 0.400405 11.00000 0.02685 0.03178 = 0.04571 0.00535 0.00744 0.00541 AFIX 13 H142 2 0.998389 1.073631 0.368937 11.00000 -1.20000 AFIX 0 C143 1 0.438445 1.046675 1.125567 11.00000 0.03366 0.03104 = 0.04561 -0.00228 -0.00050 -0.00573 AFIX 13 H143 2 0.444512 1.065656 1.150250 11.00000 -1.20000 AFIX 0 C144 1 0.528618 1.081590 0.834669 11.00000 0.02472 0.02541 = 0.04513 -0.00217 0.00365 0.00097 AFIX 13 H144 2 0.540798 1.101290 0.814260 11.00000 -1.20000 AFIX 0 K1 3 0.718284 1.299675 0.121161 11.00000 0.02521 0.03188 = 0.02768 -0.00075 0.00556 0.00011 K2 3 0.704555 1.385784 0.400181 11.00000 0.02220 0.04340 = 0.03410 -0.00178 0.00423 -0.00856 K3 3 0.703066 1.234811 0.769976 11.00000 0.04654 0.06598 = 0.04954 -0.00663 0.00275 0.00010 K4 3 0.285365 1.160981 0.903147 11.00000 0.05069 0.03985 = 0.07845 0.00813 0.01031 0.00149 K6 3 0.620181 1.319691 0.682250 10.50000 0.02520 0.04764 = 0.03129 0.00890 0.00148 0.00116 K7 3 0.720162 0.956607 0.568121 11.00000 0.04882 0.09671 = 0.12864 -0.04757 0.00509 -0.00409 K8 3 0.308487 1.355480 0.460014 10.50000 0.02187 0.05526 = 0.03342 -0.00650 0.00185 0.00661 K9 3 0.755636 1.392921 0.731088 10.50000 0.02810 0.05943 = 0.03795 0.01489 -0.00942 -0.00900 K10 3 0.704919 1.166155 0.913314 10.50000 0.03753 0.05971 = 0.06815 0.01819 -0.01298 -0.00997 K12 3 0.700829 1.525072 0.469241 10.50000 0.03431 0.06456 = 0.07665 0.02357 0.01905 -0.00043 K13 3 0.198240 1.371232 0.620829 10.50000 0.03090 0.05574 = 0.10304 -0.00980 0.01659 0.00342 K14 3 1.125567 1.332786 1.006873 10.50000 0.05766 0.05914 = 0.05993 -0.00392 0.00254 0.00202 K15 3 0.200335 1.299289 0.843614 10.25000 0.01410 0.04798 = 0.02914 0.01694 0.00515 0.00498 K16 3 0.306767 1.079613 0.596355 10.25000 0.02450 0.02163 = 0.04419 0.01018 -0.01645 -0.00695 K17 3 0.200659 1.063290 0.403910 10.25000 0.02140 0.03100 = 0.05966 0.00215 0.00697 0.00621 K18 3 0.762785 1.497609 0.743601 10.50000 0.08483 0.08716 = 0.08513 -0.00100 0.00773 0.00126 O9W 6 0.782232 0.971615 0.286969 11.00000 0.04053 0.09364 = 0.08523 0.02463 -0.02758 0.00184 K20 3 0.641308 1.132616 0.735114 10.25000 0.05581 0.05215 = 0.04819 0.00777 0.00134 -0.00814 K21 3 0.762572 1.046980 0.608495 10.25000 0.03661 0.03905 = 0.12384 0.02957 0.02182 0.00751 K22 3 0.812613 1.017232 0.380473 10.25000 0.01704 0.04360 = 0.06307 0.00127 -0.00116 -0.00658 K11 3 0.402340 1.133658 0.097290 10.25000 0.05377 0.05189 = 0.05216 0.00035 0.00397 -0.00058 MO1 4 0.972078 1.434049 0.732368 11.00000 0.04291 0.05765 = 0.02527 -0.00567 0.00000 0.00045 MO2 4 0.960867 1.504906 0.674695 11.00000 0.04781 0.03788 = 0.04512 -0.02082 -0.00159 0.00511 MO3 4 0.958871 1.499973 0.527431 11.00000 0.03375 0.01766 = 0.04070 0.00083 -0.00417 -0.00447 MO4 4 0.920670 1.418185 0.497060 11.00000 0.02165 0.02138 = 0.02183 0.00005 0.00138 -0.00046 MO5 4 0.960605 1.381567 0.623356 11.00000 0.02450 0.02638 = 0.03117 0.00729 -0.00337 -0.00386 MO6 4 0.950989 1.276926 1.049545 11.00000 0.02164 0.03413 = 0.01807 -0.00337 0.00369 0.00621 MO7 4 0.971766 1.304022 0.900076 11.00000 0.02807 0.02471 = 0.02684 0.00351 0.00899 0.00660 MO8 4 0.969087 1.239489 0.819329 11.00000 0.02210 0.02932 = 0.01547 0.00164 0.00258 0.00448 MO9 4 1.003113 1.178722 0.907667 11.00000 0.02437 0.02412 = 0.02449 -0.00003 0.00155 0.00067 MO10 4 1.002506 1.202018 1.048375 11.00000 0.02680 0.03615 = 0.02049 0.00759 0.00428 0.00979 MO11 4 0.491930 1.266510 1.027188 11.00000 0.02454 0.02412 = 0.02091 -0.00149 0.00104 0.00159 MO12 4 0.443759 1.314128 0.898893 11.00000 0.02306 0.02285 = 0.02386 0.00016 0.00094 0.00049 MO13 4 0.474226 1.268670 0.781776 11.00000 0.02103 0.02153 = 0.02113 0.00049 0.00130 -0.00016 MO14 4 0.490392 1.195213 0.829469 11.00000 0.02391 0.02050 = 0.02682 -0.00379 0.00348 0.00058 MO15 4 0.491279 1.194212 0.977036 11.00000 0.02564 0.02482 = 0.02554 0.00043 0.00128 -0.00019 MO16 4 0.437810 1.415586 0.720496 11.00000 0.07663 0.06137 = 0.02522 -0.01569 -0.00051 0.03152 MO17 4 0.465233 1.486954 0.667720 11.00000 0.04737 0.03966 = 0.09757 -0.03530 -0.00966 0.01440 MO18 4 0.482596 1.483578 0.522117 11.00000 0.02501 0.02473 = 0.09894 0.01350 0.01884 0.00527 MO19 4 0.489196 1.408771 0.483698 11.00000 0.02115 0.03299 = 0.02487 0.00816 0.00483 0.00374 MO20 4 0.419333 1.365490 0.608606 11.00000 0.02854 0.02608 = 0.02135 0.00353 0.00920 0.00660 NA1 5 0.661712 1.347429 0.938561 11.00000 0.03138 0.02701 = 0.03605 -0.00654 -0.00330 0.00421 NA2 5 0.300003 1.217724 0.769707 11.00000 0.04097 0.06836 = 0.07632 -0.00226 -0.00487 -0.00011 NA3 5 0.263660 1.266852 0.665766 10.50000 0.02401 0.02705 = 0.02469 0.00226 0.00249 0.00144 O1 6 0.941250 1.147412 0.915157 11.00000 0.03838 0.02951 = 0.04264 0.00178 0.00217 0.00209 O2 6 1.084486 1.164042 0.872759 11.00000 0.03638 0.03045 = 0.03318 -0.00314 0.00642 0.01004 O3 6 0.939325 1.198567 0.846065 11.00000 0.02697 0.02763 = 0.02532 -0.00205 -0.00241 0.00239 O4 6 1.058706 1.226540 0.899009 11.00000 0.02428 0.02853 = 0.02313 0.00137 0.00338 0.00535 O5 6 1.181071 1.237988 0.970407 11.00000 0.02408 0.04321 = 0.02466 -0.00473 0.00286 0.00364 O6 6 1.090184 1.280969 0.931484 11.00000 0.02499 0.02977 = 0.02564 -0.00158 0.00467 0.00402 O7 6 1.039318 1.243831 1.003392 11.00000 0.02316 0.03206 = 0.02405 0.00118 0.00734 0.00459 O8 6 1.004485 1.422709 0.580174 11.00000 0.02863 0.02658 = 0.03090 -0.00196 0.00064 -0.00035 O9 6 1.151612 1.433395 0.614311 11.00000 0.02605 0.03692 = 0.04071 -0.00223 0.00192 -0.00142 O10 6 1.070354 1.472928 0.558113 11.00000 0.02693 0.03191 = 0.03720 -0.00005 0.00361 -0.00550 O11 6 1.038521 1.460696 0.661037 11.00000 0.03103 0.03567 = 0.03822 -0.00623 -0.00115 0.00045 O12 6 0.385351 1.379878 0.681822 11.00000 0.03823 0.04112 = 0.03730 0.00468 0.01350 0.00970 O13 6 0.324137 1.401536 0.582951 11.00000 0.02740 0.03646 = 0.03806 0.00160 0.00641 0.00528 O14 6 0.269365 1.454911 0.561972 11.00000 0.02952 0.03887 = 0.05228 0.00604 0.00495 0.00641 O15 6 0.408742 1.441664 0.538483 11.00000 0.02927 0.03303 = 0.04550 0.00422 0.00532 0.00217 O16 6 0.376073 1.445770 0.644610 11.00000 0.03415 0.03635 = 0.04455 -0.00658 0.00636 0.00623 O17 6 0.498585 1.341453 0.632251 11.00000 0.03762 0.03624 = 0.03399 0.00632 0.00728 0.00837 O18 6 0.341848 1.340213 0.592090 11.00000 0.03287 0.03536 = 0.04489 0.00367 0.01375 0.00404 O19 6 0.501848 1.406775 0.640501 11.00000 0.03146 0.03822 = 0.03836 -0.00717 0.00416 0.00741 O20 6 0.451848 1.376948 0.534362 11.00000 0.02675 0.03304 = 0.03411 0.00172 0.00522 0.00577 O21 6 0.405393 1.410221 0.435644 11.00000 0.02855 0.04655 = 0.04071 0.00599 0.00648 0.00433 O22 6 0.559030 1.389064 0.444806 11.00000 0.02903 0.03775 = 0.03084 0.00677 0.00578 0.00129 O23 6 0.584538 1.411843 0.555335 11.00000 0.02738 0.03696 = 0.03926 -0.00341 0.00063 0.00593 O24 6 0.528022 1.450813 0.477484 11.00000 0.02840 0.03636 = 0.05313 0.00928 0.00916 0.00429 O25 6 0.562055 1.508650 0.522072 11.00000 0.03802 0.04017 = 0.07932 0.00534 0.01001 0.00079 O26 6 0.543021 1.459831 0.605928 11.00000 0.03203 0.03751 = 0.05501 -0.00548 0.00178 0.00298 O27 6 0.427885 1.498512 0.590003 11.00000 0.03324 0.03917 = 0.06397 -0.00106 0.00861 0.00852 O28 6 0.868459 1.518335 0.510822 11.00000 0.04040 0.02969 = 0.05265 -0.00312 -0.00400 0.00052 O29 6 1.021576 1.517738 0.481783 11.00000 0.04680 0.02735 = 0.04788 0.00458 0.00032 -0.01440 O30 6 0.892868 1.476770 0.606045 11.00000 0.03199 0.03047 = 0.03399 -0.00502 0.00431 0.00092 O31 6 0.818569 1.434977 0.551264 11.00000 0.02513 0.03005 = 0.03541 -0.00105 0.00094 -0.00228 O32 6 1.004701 1.405678 0.463112 11.00000 0.03379 0.03639 = 0.02968 -0.01107 0.00788 0.00121 O33 6 0.934851 1.461901 0.491048 11.00000 0.03194 0.02231 = 0.03453 0.00073 -0.00099 -0.00538 O34 6 0.844645 1.411002 0.444751 11.00000 0.02968 0.02839 = 0.02738 -0.00069 -0.00182 -0.00807 O35 6 0.759412 1.459414 0.638909 11.00000 0.03748 0.04315 = 0.04638 -0.00609 0.00394 0.00288 O36 6 0.919684 1.472992 0.725677 11.00000 0.04178 0.04687 = 0.03861 -0.00929 0.00210 0.00467 O37 6 1.053723 1.440727 0.780367 11.00000 0.05398 0.06373 = 0.03798 -0.00685 -0.00841 0.00375 O38 6 0.904561 1.415388 0.775358 11.00000 0.05143 0.05441 = 0.04263 -0.00028 0.00567 -0.00278 O39 6 0.879673 1.424038 0.651858 11.00000 0.03319 0.03983 = 0.03581 -0.00186 0.00391 -0.00257 O40 6 1.015855 1.399823 0.691299 11.00000 0.03182 0.04192 = 0.03420 0.00350 -0.00192 0.00107 O41 6 0.895915 1.356840 0.654108 11.00000 0.03693 0.04256 = 0.04039 0.01057 -0.00469 -0.00572 O42 6 1.040621 1.358356 0.606708 11.00000 0.03271 0.03843 = 0.04121 0.00082 -0.00415 0.00063 O43 6 0.901899 1.383079 0.547470 11.00000 0.03051 0.02813 = 0.03375 0.00304 -0.00285 -0.00516 O44 6 0.876414 1.317195 0.876267 11.00000 0.04034 0.04126 = 0.03630 0.00537 0.00228 0.01268 O45 6 1.028845 1.336694 0.894677 11.00000 0.03444 0.03156 = 0.03888 0.00013 0.00847 0.00034 O46 6 0.957656 1.301260 0.980916 11.00000 0.03049 0.03169 = 0.02437 -0.00264 0.00640 0.00477 O47 6 1.001122 1.282523 0.832036 11.00000 0.02609 0.03436 = 0.02495 0.00366 0.00697 0.00495 O48 6 1.043076 1.230632 0.773367 11.00000 0.02876 0.03745 = 0.02416 0.00167 0.00166 0.00169 O49 6 0.882548 1.244242 0.773422 11.00000 0.02855 0.03782 = 0.02244 0.00535 -0.00003 0.00554 O50 6 0.912263 1.254544 0.898308 11.00000 0.02447 0.02756 = 0.02261 0.00187 0.00436 0.00383 O51 6 0.916097 1.206923 0.962809 11.00000 0.02716 0.03026 = 0.02505 0.00302 0.00364 0.00786 O52 6 0.784861 1.222497 0.910698 11.00000 0.02472 0.02917 = 0.02980 0.00013 0.00406 0.00403 O53 6 0.846685 1.255979 0.991432 11.00000 0.02548 0.03025 = 0.02117 0.00371 0.00541 0.00578 O54 6 0.396428 1.260710 0.730371 11.00000 0.02904 0.03776 = 0.03719 0.00407 0.00325 0.00075 O55 6 0.546067 1.286343 0.743029 11.00000 0.03500 0.04008 = 0.03661 0.00779 0.00882 0.00231 O56 6 0.530656 1.229259 0.787847 11.00000 0.02642 0.03137 = 0.03310 0.00285 0.00857 0.00156 O57 6 0.526650 1.274002 0.872009 11.00000 0.02781 0.03133 = 0.02926 0.00242 0.00242 0.00096 O58 6 0.672464 1.256360 0.876816 11.00000 0.02450 0.03008 = 0.03092 0.00140 0.00472 0.00013 O59 6 0.597450 1.265005 0.969453 11.00000 0.02493 0.02783 = 0.03124 0.00039 0.00143 0.00181 O60 6 0.564250 1.219129 0.905662 11.00000 0.02439 0.02641 = 0.02722 0.00211 0.00263 -0.00074 O61 6 0.571622 1.168681 0.986348 11.00000 0.03466 0.03089 = 0.04148 0.00230 -0.00325 -0.00114 O62 6 0.530648 1.224398 1.031491 11.00000 0.03213 0.03043 = 0.03080 -0.00337 -0.00410 0.00100 O63 6 0.444982 1.182045 0.900438 11.00000 0.02565 0.02662 = 0.03495 -0.00131 0.00289 -0.00448 O64 6 0.417593 1.181237 0.780316 11.00000 0.03110 0.03862 = 0.04135 -0.00306 0.00209 -0.00226 O65 6 0.401291 1.235775 0.843196 11.00000 0.02587 0.03157 = 0.03089 -0.00065 0.00625 -0.00004 O66 6 0.342217 1.278036 0.902495 11.00000 0.02310 0.03076 = 0.02941 0.00156 0.00271 0.00177 O67 6 0.461047 1.299926 0.977420 11.00000 0.03361 0.02818 = 0.03262 0.00050 -0.00381 0.00093 O68 6 0.368940 1.340849 0.904789 11.00000 0.03600 0.03406 = 0.04165 0.00381 0.00421 0.00893 O69 6 0.528869 1.336528 0.897261 11.00000 0.03013 0.03053 = 0.03968 0.00146 0.00204 -0.00045 O70 6 0.422775 1.303169 0.817343 11.00000 0.03208 0.03298 = 0.03409 0.00292 0.00346 -0.00098 O71 6 0.285044 1.224293 0.902739 11.00000 0.02841 0.03449 = 0.03879 -0.00234 0.00542 -0.00357 O72 6 0.421897 1.236760 0.954373 11.00000 0.02688 0.02478 = 0.02985 0.00023 0.00178 0.00184 O73 6 0.571755 1.169890 0.824986 11.00000 0.03026 0.03299 = 0.04242 -0.00251 0.00322 0.00425 O74 6 1.054428 1.182501 0.985805 11.00000 0.02983 0.03012 = 0.03261 0.00448 0.00207 0.00666 O75 6 0.937605 1.173053 1.068701 11.00000 0.03671 0.03986 = 0.03659 0.01235 0.00731 0.00147 O76 6 1.084916 1.199951 1.098523 11.00000 0.03552 0.04920 = 0.02194 0.00177 0.00288 0.01280 O77 6 0.560253 1.283040 1.078199 11.00000 0.03225 0.03293 = 0.03375 -0.00059 -0.00607 0.00157 O78 6 0.404115 1.263214 1.064426 11.00000 0.03040 0.04378 = 0.03719 -0.00248 0.01031 -0.00412 O79 6 0.991708 1.519246 0.600817 11.00000 0.03695 0.03063 = 0.04610 -0.00705 -0.00367 -0.00150 O80 6 0.942468 1.235577 1.081047 11.00000 0.02908 0.03580 = 0.02433 0.00491 0.00539 0.00740 O81 6 0.874695 1.294765 1.084636 11.00000 0.02835 0.03666 = 0.02397 -0.00258 0.00657 0.00734 O82 6 1.038096 1.290113 1.089078 11.00000 0.02889 0.03973 = 0.02944 -0.00972 0.00061 0.00336 O83 6 0.883153 1.530838 0.685441 11.00000 0.05202 0.04498 = 0.05474 -0.01936 0.00308 0.01090 O84 6 0.414739 1.177982 1.013872 11.00000 0.03693 0.03143 = 0.03978 0.00399 0.00458 -0.00155 O85 6 0.412461 1.498991 0.473344 11.00000 0.04062 0.04578 = 0.07244 0.01723 0.01234 0.00579 O86 6 0.646882 1.423715 0.654385 11.00000 0.03505 0.04155 = 0.04556 -0.00443 -0.00059 0.00708 O87 6 0.502309 1.396601 0.767825 11.00000 0.07847 0.06788 = 0.04578 -0.01138 -0.00783 0.01741 O88 6 0.358478 1.426595 0.760901 11.00000 0.08073 0.06627 = 0.04569 -0.00893 0.02409 0.02521 O89 6 0.499693 1.453705 0.717870 11.00000 0.05185 0.05057 = 0.05188 -0.01540 -0.00461 0.00961 O90 6 0.390618 1.503262 0.705135 11.00000 0.06549 0.05272 = 0.07629 -0.02927 -0.00257 0.02093 O91 6 0.547360 1.512565 0.678964 11.00000 0.05653 0.05790 = 0.09919 -0.03155 -0.01190 0.00753 O92 6 1.042952 1.519059 0.717881 11.00000 0.05000 0.04798 = 0.05443 -0.02331 -0.00145 0.00017 O93 6 0.771478 1.585542 0.264776 11.00000 0.02714 0.03568 = 0.06383 -0.00018 0.00730 -0.00529 O94 6 0.776097 1.599642 0.140080 11.00000 0.02784 0.03364 = 0.05909 0.01581 -0.00426 0.00270 O95 6 0.915132 1.573739 0.090208 11.00000 0.02700 0.02435 = 0.06065 0.00457 -0.00054 -0.00349 O96 6 1.139212 1.563923 0.194179 11.00000 0.02972 0.06480 = 0.07221 0.01743 -0.00315 -0.00034 O97 6 0.991161 1.584649 0.244981 11.00000 0.02444 0.03208 = 0.05263 0.00631 -0.00298 -0.00350 O98 6 0.899563 1.545087 0.265734 11.00000 0.02546 0.02655 = 0.04297 0.00485 -0.00611 -0.00433 O99 6 0.791897 1.599920 0.017563 11.00000 0.02986 0.03406 = 0.05450 -0.00058 0.00731 0.00530 O100 6 0.792241 1.552674 -0.070331 11.00000 0.03228 0.03286 = 0.06128 -0.01320 0.00353 0.00352 O101 6 1.008941 1.579702 0.019063 11.00000 0.02721 0.03217 = 0.07101 -0.00235 0.00427 -0.00402 PART 2 O102 6 1.156520 1.547295 0.020799 10.50000 0.03856 0.04118 = 0.07503 -0.00461 0.01015 -0.00361 PART 0 O103 6 0.924261 1.509757 -0.049681 11.00000 0.04091 0.03358 = 0.06367 -0.00578 0.01722 -0.00514 O104 6 0.797193 1.497333 -0.133901 11.00000 0.04708 0.03846 = 0.07169 -0.00137 0.01800 0.00474 O105 6 0.783926 1.432393 -0.097553 11.00000 0.03507 0.03714 = 0.06163 -0.00393 0.00400 0.00134 O106 6 0.911620 1.415630 -0.017541 11.00000 0.03175 0.03611 = 0.04527 -0.01147 0.00856 -0.00210 O107 6 1.009597 1.476900 -0.098322 11.00000 0.04306 0.04236 = 0.06483 -0.00469 0.02586 -0.00015 O108 6 1.093764 1.418513 -0.105033 11.00000 0.04998 0.06697 = 0.07965 0.00088 0.00799 0.02598 O109 6 0.778351 1.375918 -0.034642 11.00000 0.02604 0.02902 = 0.03657 -0.00494 -0.00580 -0.00224 O110 6 0.766461 1.364274 0.087251 11.00000 0.02521 0.03164 = 0.03425 0.00124 -0.00299 -0.00351 O111 6 0.900804 1.386345 0.160625 11.00000 0.02730 0.03122 = 0.03646 -0.00220 -0.00374 0.00045 PART 2 O112 6 1.076911 1.351693 0.127869 10.50000 0.03581 0.04725 = 0.04795 -0.01379 -0.00856 -0.00013 PART 0 O113 6 0.993577 1.375809 0.020711 11.00000 0.03259 0.04660 = 0.03962 -0.00612 0.00253 0.00626 O114 6 0.763138 1.362156 0.212456 11.00000 0.02939 0.03743 = 0.02705 0.00182 0.00013 -0.00141 O115 6 0.757772 1.410156 0.297788 11.00000 0.02246 0.03573 = 0.03088 0.00076 0.00156 -0.00586 O116 6 0.981124 1.376869 0.245913 11.00000 0.02897 0.03424 = 0.03578 -0.00399 -0.00765 0.00126 PART 2 O117 6 1.072103 1.393502 0.351518 10.50000 0.03521 0.03528 = 0.03534 -0.00149 -0.01112 0.00391 PART 0 O118 6 0.899927 1.450274 0.298838 11.00000 0.03099 0.02568 = 0.02862 0.00254 -0.00272 0.00032 O119 6 0.762231 1.464482 0.359089 11.00000 0.03152 0.02904 = 0.02951 0.00484 0.00009 -0.01116 O120 6 0.762605 1.528736 0.327142 11.00000 0.02455 0.02732 = 0.05299 -0.00070 0.00204 -0.00092 O121 6 0.981547 1.481937 0.358364 11.00000 0.02561 0.02993 = 0.03615 0.00234 0.00020 -0.00423 O122 6 1.066763 1.542160 0.374234 11.00000 0.03188 0.02802 = 0.04876 -0.00310 0.00278 -0.00703 O123 6 0.399568 0.934686 0.652265 11.00000 0.03463 0.03045 = 0.03025 0.00344 -0.00596 0.00617 O124 6 0.393997 0.888246 0.744259 11.00000 0.03387 0.01797 = 0.05158 0.00678 -0.00756 -0.00579 O125 6 0.520144 0.893717 0.829980 11.00000 0.03302 0.02692 = 0.03028 0.00140 0.00161 0.00027 O126 6 0.698734 0.874261 0.746819 11.00000 0.06104 0.04738 = 0.06138 -0.01311 -0.00803 0.01836 O127 6 0.614531 0.927380 0.704195 11.00000 0.02479 0.03426 = 0.02970 -0.00060 0.00372 0.00609 O128 6 0.524055 0.968071 0.716092 11.00000 0.03214 0.02005 = 0.03175 -0.00227 0.00754 0.00023 O129 6 0.397413 0.850851 0.852572 11.00000 0.03499 0.02947 = 0.03264 -0.00088 -0.00449 -0.00739 O130 6 0.385156 0.871703 0.971955 11.00000 0.03162 0.03971 = 0.03067 0.00214 -0.00152 -0.01199 O131 6 0.510393 0.911636 1.015345 11.00000 0.03309 0.03146 = 0.03497 0.00092 -0.00562 -0.00646 O132 6 0.610263 0.868616 0.899516 11.00000 0.03281 0.03688 = 0.04125 -0.00038 -0.00510 0.00383 PART 2 O133 6 0.710668 0.867992 1.001247 10.50000 0.04166 0.05009 = 0.04549 0.00657 -0.00269 -0.00049 PART 0 O134 6 0.366309 0.964700 1.120163 11.00000 0.03676 0.03092 = 0.04848 0.00134 0.01278 -0.00390 O135 6 0.374927 0.903097 1.079252 11.00000 0.03197 0.02660 = 0.04155 0.00589 -0.00343 -0.01137 O136 6 0.592857 0.923920 1.099083 11.00000 0.03068 0.03598 = 0.03658 0.00432 -0.00542 -0.00616 O137 6 0.735693 0.960571 1.094951 11.00000 0.05602 0.08039 = 0.08120 -0.01801 0.00989 -0.00597 O138 6 0.503427 1.001203 1.097115 11.00000 0.03847 0.02642 = 0.03641 0.00245 -0.00063 -0.00323 O139 6 0.368316 1.029479 1.141098 11.00000 0.04773 0.03951 = 0.04572 -0.00258 0.00520 -0.01256 O140 6 0.363673 1.076925 1.049576 11.00000 0.03061 0.03137 = 0.04569 0.00362 0.00178 0.00042 O141 6 0.585719 1.043298 1.122605 11.00000 0.04148 0.03077 = 0.04880 -0.00237 -0.00025 -0.01110 O142 6 0.500735 1.072358 0.981475 11.00000 0.03518 0.02328 = 0.04490 -0.00161 0.00520 -0.00514 O143 6 0.665279 1.098971 1.079316 11.00000 0.05052 0.06639 = 0.14802 0.00519 -0.00070 -0.01170 O144 6 0.373831 1.110628 0.937666 11.00000 0.03227 0.02873 = 0.04476 -0.00098 0.00399 0.00008 O145 6 0.383829 1.092487 0.816583 11.00000 0.03040 0.04056 = 0.05494 -0.00568 -0.00036 0.00432 O146 6 0.595123 1.098799 0.926371 11.00000 0.02437 0.02615 = 0.04456 -0.00376 0.00714 -0.00474 O147 6 0.739872 1.067307 0.901152 11.00000 0.05342 0.06040 = 0.07679 -0.00519 0.00325 -0.00094 O148 6 0.523325 1.057180 0.793366 11.00000 0.03214 0.02764 = 0.04450 -0.00258 0.00857 -0.00460 O149 6 0.402272 1.068331 0.703461 11.00000 0.02955 0.03246 = 0.05570 -0.00431 -0.00183 0.00181 O150 6 0.396232 1.004425 0.662262 11.00000 0.02522 0.03360 = 0.04300 -0.00496 -0.00159 -0.00105 O151 6 0.615909 1.045116 0.723695 11.00000 0.02948 0.02632 = 0.04775 -0.00140 0.00816 -0.00221 O152 6 0.708033 0.997533 0.663221 11.00000 0.03842 0.03761 = 0.04923 0.00428 0.01565 0.00906 O153 6 0.854577 1.155463 0.193344 11.00000 0.04602 0.04558 = 0.03993 -0.00198 -0.00171 -0.00197 O154 6 0.851920 1.110219 0.283180 11.00000 0.04150 0.04040 = 0.05730 0.01111 0.00483 -0.00897 O155 6 0.977041 1.118032 0.375624 11.00000 0.02551 0.02789 = 0.04859 0.00626 0.01147 0.00595 PART 1 O156 6 1.160821 1.102261 0.301717 10.50000 0.03469 0.05354 = 0.06991 0.01028 0.00411 0.01456 PART 0 O157 6 1.070253 1.152026 0.248149 11.00000 0.03233 0.04376 = 0.05124 0.01427 0.01517 0.01020 O158 6 0.974617 1.192537 0.251298 11.00000 0.02985 0.02571 = 0.03723 0.00184 0.01163 0.00066 O159 6 0.842555 1.078502 0.387980 11.00000 0.02865 0.02882 = 0.05074 -0.00286 0.00280 0.00329 O160 6 0.825004 1.092592 0.507698 11.00000 0.02318 0.03670 = 0.05062 0.00148 0.00622 -0.00409 O161 6 1.055766 1.088753 0.443286 11.00000 0.02150 0.03336 = 0.05212 0.00883 0.00575 0.00666 O162 6 1.133268 1.076982 0.558172 11.00000 0.03226 0.04074 = 0.06460 0.00741 -0.00559 0.00390 O163 6 0.953463 1.128263 0.560216 11.00000 0.02335 0.02628 = 0.04207 -0.00025 -0.00037 0.00625 O164 6 0.820324 1.117936 0.626147 11.00000 0.02938 0.03112 = 0.05260 0.00674 0.00240 -0.00083 O165 6 0.810010 1.182878 0.660955 11.00000 0.01827 0.02903 = 0.04345 -0.00122 0.00313 0.00396 O166 6 1.034379 1.140668 0.642212 11.00000 0.02358 0.03039 = 0.05320 -0.00107 -0.00288 0.00653 O167 6 0.941200 1.216825 0.616383 11.00000 0.02638 0.03029 = 0.03084 0.00211 -0.00203 0.00077 O168 6 1.174793 1.177587 0.620832 11.00000 0.02603 0.06237 = 0.08948 -0.02138 0.00147 0.00373 O169 6 0.852891 1.291442 0.223858 11.00000 0.02329 0.03228 = 0.02715 -0.00119 0.00245 0.00595 O170 6 0.854275 1.226983 0.183842 11.00000 0.01970 0.03485 = 0.03109 -0.01118 0.00030 -0.00405 O171 6 1.066603 1.269333 0.250608 11.00000 0.02478 0.03367 = 0.03263 0.00032 0.00480 0.00064 O172 6 1.209615 1.237512 0.284275 11.00000 0.05132 0.09570 = 0.09750 -0.01626 0.00578 0.00865 O173 6 0.969729 1.282987 0.316264 11.00000 0.02194 0.02868 = 0.02478 -0.00125 0.00351 -0.00461 O174 6 0.828865 1.337549 0.459594 11.00000 0.02496 0.03062 = 0.03020 -0.00093 0.00606 0.00271 O175 6 0.836224 1.318656 0.339619 11.00000 0.02168 0.04328 = 0.01956 0.01129 0.00068 0.00225 O176 6 1.047651 1.324984 0.448112 11.00000 0.02755 0.03584 = 0.02538 -0.00413 0.00335 -0.00680 O177 6 1.197725 1.303285 0.418637 11.00000 0.05229 0.07610 = 0.05908 -0.00094 -0.00689 0.00111 O178 6 0.953856 1.295668 0.496526 11.00000 0.02806 0.02703 = 0.02270 0.00101 -0.00234 -0.00380 O179 6 0.809868 1.296747 0.559893 11.00000 0.02763 0.03865 = 0.03214 0.00203 0.00705 0.00814 O180 6 0.803292 1.249550 0.645095 11.00000 0.03150 0.03188 = 0.03466 0.00644 0.00983 0.00392 O181 6 1.024889 1.260559 0.636346 11.00000 0.03008 0.04100 = 0.02829 0.00601 0.00040 -0.00244 O182 6 1.172158 1.260569 0.582620 11.00000 0.04349 0.06357 = 0.05943 0.00363 -0.00693 0.00143 O183 6 0.691382 1.246776 0.195700 11.00000 0.02358 0.02901 = 0.03073 -0.00155 0.00371 0.00137 O184 6 0.693894 1.179609 0.169839 11.00000 0.03263 0.03469 = 0.03794 -0.00259 0.00919 0.00568 O185 6 0.564439 1.164483 0.232231 11.00000 0.03054 0.03073 = 0.04764 0.00095 0.00455 -0.00479 O186 6 0.476439 1.195746 0.173599 11.00000 0.02428 0.03359 = 0.04145 -0.00825 0.00170 -0.00169 O187 6 0.333071 1.212850 0.225738 11.00000 0.03180 0.05433 = 0.08608 -0.01287 0.01575 -0.00363 O188 6 0.556930 1.263384 0.254979 11.00000 0.02206 0.02510 = 0.02275 0.00387 0.00268 0.00351 PART 1 O189 6 0.377390 1.118590 0.207501 10.50000 0.03170 0.04941 = 0.06163 0.00686 0.00655 -0.00508 PART 0 O190 6 0.476342 1.094226 0.291504 11.00000 0.03573 0.04201 = 0.07647 0.00438 0.00286 -0.00463 O191 6 0.563945 1.098399 0.374956 11.00000 0.03332 0.03819 = 0.06261 -0.00206 0.00768 -0.00501 O192 6 0.693871 1.074557 0.317342 11.00000 0.03912 0.03597 = 0.06334 0.00672 0.00384 0.00389 O193 6 0.697694 1.123452 0.232728 11.00000 0.03880 0.06091 = 0.06660 0.01295 0.02390 0.01170 O194 6 0.371355 1.339692 0.351380 11.00000 0.03733 0.05813 = 0.05060 -0.00380 0.00685 0.00700 O195 6 0.465132 1.303950 0.267593 11.00000 0.02229 0.03887 = 0.02378 0.00084 0.00254 0.00714 O196 6 0.687093 1.306349 0.252287 11.00000 0.01853 0.03094 = 0.02239 -0.00035 0.00420 -0.00234 O197 6 0.675917 1.322211 0.372806 11.00000 0.02095 0.02919 = 0.02342 -0.00138 0.00125 -0.00365 O198 6 0.533690 1.297024 0.423620 11.00000 0.01944 0.02669 = 0.02495 0.00101 0.00617 0.00399 O199 6 0.347281 1.277515 0.588595 11.00000 0.04103 0.04649 = 0.04807 0.00331 0.01635 0.00359 O200 6 0.440847 1.304847 0.494114 11.00000 0.02065 0.02774 = 0.03190 0.00351 0.00782 0.00552 O201 6 0.659807 1.322083 0.492159 11.00000 0.02069 0.02986 = 0.02744 0.00165 0.00562 -0.00038 O202 6 0.651276 1.281081 0.592580 11.00000 0.03152 0.04185 = 0.03449 0.01167 0.00140 -0.00293 O203 6 0.526886 1.235858 0.567776 11.00000 0.02851 0.02886 = 0.03114 0.00577 0.00972 0.00722 O204 6 0.351436 1.140013 0.603541 11.00000 0.04317 0.05617 = 0.06769 -0.00372 0.01057 -0.00512 O205 6 0.434084 1.202011 0.607522 11.00000 0.02265 0.03044 = 0.03605 0.00134 0.00597 0.00037 O206 6 0.644409 1.221696 0.658300 11.00000 0.02667 0.03576 = 0.03427 0.00624 -0.00067 -0.00312 O207 6 0.658634 1.157662 0.626086 11.00000 0.02351 0.02934 = 0.04708 0.00689 -0.00304 0.00068 O208 6 0.539848 1.136216 0.541764 11.00000 0.02288 0.02999 = 0.04822 0.00012 0.00609 0.00335 O209 6 0.320872 1.107897 0.431240 11.00000 0.04586 0.06755 = 0.09516 -0.01288 -0.00264 0.00623 O210 6 0.454472 1.095889 0.509633 11.00000 0.02405 0.03928 = 0.06738 -0.00497 0.00309 -0.00518 O211 6 0.664230 1.094833 0.574605 11.00000 0.02805 0.03422 = 0.05753 -0.00161 0.00371 0.00424 O212 6 0.681603 1.071711 0.455045 11.00000 0.02898 0.03852 = 0.06297 -0.01295 0.00567 0.00307 PART 1 O213 6 1.096991 1.557541 -0.083667 10.50000 0.05056 0.06344 = 0.09549 -0.01998 0.01833 -0.00952 O214 6 1.138139 1.382101 0.087730 10.50000 0.04152 0.06230 = 0.05522 -0.00801 -0.00495 -0.00346 O215 6 0.743987 0.897428 0.955384 10.50000 0.03807 0.05881 = 0.05000 -0.01009 -0.00324 -0.01319 PART 0 PART 2 O216 6 1.204490 1.150400 0.310841 10.50000 0.04491 0.07515 = 0.08966 0.01919 0.00677 -0.01036 O217 6 0.336807 1.129220 0.275959 10.50000 0.05149 0.06821 = 0.08118 0.00357 -0.00285 -0.00271 PART 0 PART 1 O218 6 1.123832 1.408125 0.271008 10.50000 0.04556 0.05710 = 0.06453 -0.01953 -0.00574 -0.00387 PART 0 O2W 6 0.882336 0.961131 0.563516 11.00000 0.08280 0.09137 = 0.08610 -0.00374 0.00863 -0.00267 O3W 6 0.214314 1.162405 1.007284 11.00000 0.02699 0.03950 = 0.06503 -0.00090 -0.01551 0.00412 O4W 6 0.212758 1.177045 0.793047 11.00000 0.04568 0.05579 = 0.05346 0.00336 0.00999 -0.00627 O5W 6 0.198933 1.253888 0.755155 11.00000 0.04066 0.05898 = 0.05617 -0.00240 0.01158 -0.00200 O6W 6 0.294257 1.214671 0.668196 11.00000 0.03677 0.05396 = 0.05619 -0.00617 0.01322 -0.00406 O7W 6 0.717936 1.306800 0.998529 11.00000 0.02909 0.02818 = 0.03013 0.00069 0.00136 0.00009 O8W 6 0.720479 1.235774 0.055290 11.00000 0.03294 0.03960 = 0.03024 0.01107 0.00414 0.00254 O11W 6 0.716384 1.379630 0.530602 11.00000 0.03070 0.03776 = 0.03898 -0.00816 0.00567 0.00372 O12W 6 0.705886 1.318699 0.858602 11.00000 0.03863 0.04014 = 0.03554 0.00321 -0.00116 0.00434 O13W 6 0.731130 1.289116 0.721310 11.00000 0.03785 0.04338 = 0.04175 0.00489 0.00866 0.00443 O14W 6 0.631749 1.351889 0.765554 11.00000 0.05256 0.04827 = 0.04596 0.00028 -0.00036 0.00524 O15W 6 0.719666 1.349899 0.637736 11.00000 0.04473 0.05023 = 0.04989 0.00759 0.00001 -0.00253 O16W 6 1.259398 1.298725 1.003065 11.00000 0.03130 0.04197 = 0.04027 -0.01608 0.01346 0.00574 O17W 6 0.702647 1.458724 0.467843 11.00000 0.02704 0.05416 = 0.04438 0.01004 0.00150 0.00118 O18W 6 0.845309 1.336366 0.758740 11.00000 0.06535 0.06642 = 0.06113 0.00521 0.00377 -0.00385 O19W 6 0.664064 1.447583 0.766743 11.00000 0.06720 0.06177 = 0.04957 -0.00412 0.01494 0.00449 O20W 6 0.856060 0.992269 0.171244 11.00000 0.07357 0.07854 = 0.08341 -0.00716 0.00580 0.00101 O21W 6 0.318842 1.344592 0.766087 11.00000 0.05635 0.05824 = 0.05771 0.00584 0.00383 0.00264 O22W 6 0.251465 1.394708 0.371115 11.00000 0.05936 0.07790 = 0.06916 0.00821 -0.01337 -0.01050 O25W 6 0.794206 1.178750 0.788227 11.00000 0.04391 0.04440 = 0.05469 0.00208 -0.00413 -0.00460 O26W 6 0.760463 1.087954 0.719763 11.00000 0.04877 0.05588 = 0.06122 0.01270 0.00207 -0.01033 P1 7 0.362220 1.243968 0.901011 11.00000 0.01355 0.02647 = 0.02223 -0.00134 0.00153 0.00090 P2 7 0.591145 1.253423 0.906019 11.00000 0.01788 0.01664 = 0.02124 -0.00017 0.00003 0.00179 P3 7 0.865629 1.235114 0.941655 11.00000 0.01529 0.02172 = 0.02089 0.00213 0.00337 0.00310 P4 7 1.092623 1.247231 0.949852 11.00000 0.01654 0.02718 = 0.02005 0.00172 0.00609 0.00240 P5 7 0.837788 1.448516 0.612107 11.00000 0.01920 0.03316 = 0.03106 -0.00403 0.00425 0.00311 P6 7 1.067579 1.447459 0.603717 11.00000 0.01744 0.02334 = 0.03357 -0.00413 -0.00017 -0.00091 P7 7 0.345299 1.435559 0.583552 11.00000 0.01720 0.02386 = 0.04015 0.00354 0.00683 0.00525 P8 7 0.570325 1.425793 0.614260 11.00000 0.02183 0.03311 = 0.04486 -0.01203 -0.00696 0.00746 PART 2 O1WB 6 0.301861 1.018028 0.353537 11.00000 0.05840 0.07736 = 0.15375 -0.01500 -0.01423 -0.00846 PART 0 PART 1 O1WA 6 0.277106 1.009452 0.439173 11.00000 0.05990 0.07230 = 0.12519 -0.01925 -0.01634 0.01012 PART 0 O23W 6 0.691839 1.137139 0.990731 11.00000 0.03290 0.03086 = 0.04467 0.00173 0.00413 -0.00375 K5 3 0.298085 1.514945 0.559247 10.50000 0.07429 0.07475 = 0.07873 0.00151 0.00585 -0.00009 K19 3 0.755936 1.173742 0.058533 10.25000 0.05409 0.05403 = 0.05482 -0.00145 0.00224 0.00045 O24W 6 0.719534 0.715819 0.939142 11.00000 0.05436 0.08877 = 0.09515 0.01497 -0.01510 0.01926 NA4 5 0.813745 1.114319 0.961270 10.50000 0.03365 0.07392 = 0.16026 -0.05007 0.03829 -0.00780 O10W 6 0.859665 1.116823 1.070361 11.00000 0.07936 0.07253 = 0.08177 0.00094 0.00054 -0.00926 HKLF 4 REM 1 in P2(1) REM R1 = 0.0531 for 54833 Fo > 4sig(Fo) and 0.0551 for all 56977 data REM 3989 parameters refined using 13591 restraints END WGHT 0.0973 68.3240 REM Highest difference peak 3.323, deepest hole -1.526, 1-sigma level 0.143 Q1 1 0.2660 1.5127 0.5181 11.00000 0.05 3.32 Q2 1 0.7001 1.6409 0.2818 11.00000 0.05 2.64 Q3 1 0.1872 1.3657 0.5486 11.00000 0.05 2.53 Q4 1 0.7518 1.1425 0.1110 11.00000 0.05 2.28 Q5 1 0.3372 1.0532 1.2469 11.00000 0.05 2.16 Q6 1 0.2194 1.3160 0.6804 11.00000 0.05 1.94 Q7 1 0.2115 1.5126 0.4827 11.00000 0.05 1.87 Q8 1 0.6912 1.1470 0.8193 11.00000 0.05 1.80 Q9 1 1.1156 1.3539 0.7120 11.00000 0.05 1.79 Q10 1 0.1562 1.3704 0.5000 11.00000 0.05 1.76 Q11 1 0.2047 1.3824 0.6850 11.00000 0.05 1.72 Q12 1 0.3002 1.0173 0.3961 11.00000 0.05 1.54 Q13 1 0.6867 0.6831 0.8900 11.00000 0.05 1.44 Q14 1 0.2840 1.3372 0.4684 11.00000 0.05 1.43 Q15 1 0.4368 1.3147 0.9230 11.00000 0.05 1.32 Q16 1 0.2364 1.3532 0.8452 11.00000 0.05 1.29 Q17 1 1.1418 1.3370 0.3537 11.00000 0.05 1.28 Q18 1 1.1797 1.2260 0.2113 11.00000 0.05 1.27 Q19 1 0.3342 1.1705 0.1592 11.00000 0.05 1.27 Q20 1 0.1781 1.3334 0.7523 11.00000 0.05 1.25 ; _shelx_res_checksum 38708 _shelx_fab_file ; -19 -10 0 -3.6985 3.1846 -19 -9 -1 0.6194 -1.5854 -19 -9 0 2.8931 -2.2289 -19 -8 -2 0.0207 -3.0076 -19 -8 -1 0.2142 2.0608 -19 -8 0 -4.6131 1.1070 -19 -7 -2 -5.0839 0.0890 -19 -7 -1 -1.9505 -0.0107 -19 -7 0 -0.1309 -0.4672 -19 -6 -2 4.3275 -1.3882 -19 -6 -1 -3.7187 -2.7440 -19 -6 0 -3.3695 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-0.1296 1.9431 19 -2 -6 -0.5744 -2.5919 19 -2 -5 2.6558 1.8293 19 -2 -4 -1.4144 1.6547 19 -2 -3 1.1334 0.3107 19 -2 -2 -1.0053 -0.3838 19 -2 -1 4.2678 3.7595 19 -1 -7 -0.8682 0.4274 19 -1 -6 -1.0935 -2.9765 19 -1 -5 2.0269 1.2997 19 -1 -4 -1.7136 2.8681 19 -1 -3 0.0026 6.8490 19 -1 -2 -1.3782 2.2867 19 -1 -1 2.6342 -2.9872 19 0 0 6.0708 0.1407 19 0 1 -1.7065 -0.4004 19 0 2 -2.7173 -0.1467 19 0 3 -2.3775 -0.3759 19 1 0 1.1134 -6.5554 19 1 1 -4.9293 -2.9065 19 1 2 1.5345 -0.9326 19 1 3 0.1965 -0.7095 19 2 0 0.7067 -1.0438 19 2 1 1.8233 -1.1723 19 2 2 -2.1759 1.2331 19 2 3 -4.1619 0.4792 19 3 0 -4.3104 -0.3192 19 3 1 -2.6664 -2.6932 19 3 2 -4.1984 -0.4103 19 3 3 2.2153 -1.7632 19 4 0 0.5781 -0.2091 19 4 1 -0.2988 0.3910 19 4 2 -1.8000 -1.0737 19 4 3 3.0496 2.5093 19 5 0 -0.6814 -1.6464 19 5 1 -5.1188 -0.2749 19 5 2 -4.0564 -1.1508 19 5 3 -1.8954 0.3165 19 6 0 -3.3695 -0.7408 19 6 1 -3.7187 2.7440 19 6 2 4.3275 1.3882 19 7 0 -0.1309 0.4672 19 7 1 -1.9505 0.0107 19 7 2 -5.0839 -0.0890 19 8 0 -4.6131 -1.1070 19 8 1 0.2142 -2.0608 19 8 2 0.0207 3.0076 19 9 0 2.8931 2.2289 19 9 1 0.6194 1.5854 19 10 0 -3.6985 -3.1846 0 0 0 0.0 0.0 ; _shelx_fab_checksum 1811 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5461(8) 1.0822(3) 0.3213(6) 0.040 Uani 1 1 d . U . . . H1 H 0.537194 1.059894 0.329762 0.048 Uiso 1 1 calc R . . . . C2 C 0.5432(7) 1.0860(3) 0.4293(6) 0.038 Uani 1 1 d . U . . . H2 H 0.532992 1.063330 0.425289 0.046 Uiso 1 1 calc R . . . . C3 C 0.5202(7) 1.1060(3) 0.5493(6) 0.035 Uani 1 1 d . U . . . H3 H 0.506224 1.102260 0.590591 0.042 Uiso 1 1 calc R . . . . C4 C 0.6167(7) 1.0917(3) 0.4711(6) 0.036 Uani 1 1 d . U . . . H4 H 0.634735 1.113558 0.466891 0.043 Uiso 1 1 calc R . . . . C5 C 0.5182(7) 1.1584(3) 0.5868(5) 0.032 Uani 1 1 d . U . . . H5 H 0.502195 1.146926 0.622174 0.038 Uiso 1 1 calc R . . . . C6 C 0.4485(7) 1.1776(3) 0.5643(5) 0.032 Uani 1 1 d . U . . . H6 H 0.462252 1.187392 0.526597 0.039 Uiso 1 1 calc R . . . . C7 C 0.3675(7) 1.1601(3) 0.5549(6) 0.037 Uani 1 1 d . U . . . H7A H 0.322032 1.175094 0.549103 0.045 Uiso 1 1 calc R . . . . H7B H 0.368804 1.147559 0.518791 0.045 Uiso 1 1 calc R . . . . C8 C 0.5016(6) 1.2218(2) 0.6191(5) 0.026 Uani 1 1 d . U . . . H8 H 0.487009 1.238045 0.647639 0.031 Uiso 1 1 calc R . . . . C9 C 0.5743(6) 1.2029(2) 0.6448(5) 0.028 Uani 1 1 d . U . . . H9 H 0.558048 1.193194 0.681937 0.033 Uiso 1 1 calc R . . . . C10 C 0.5961(6) 1.1772(3) 0.6027(5) 0.029 Uani 1 1 d . U . . . H10 H 0.614769 1.186813 0.566226 0.035 Uiso 1 1 calc R . . . . C11 C 0.5141(6) 1.2680(2) 0.5586(5) 0.027 Uani 1 1 d . U . . . H11 H 0.499064 1.277775 0.595994 0.033 Uiso 1 1 calc R . . . . C12 C 0.4450(6) 1.2725(2) 0.5124(5) 0.024 Uani 1 1 d . U . . . H12 H 0.455963 1.259551 0.477694 0.028 Uiso 1 1 calc R . . . . C13 C 0.5145(6) 1.3155(2) 0.4709(4) 0.022 Uani 1 1 d . U . . . H13 H 0.506662 1.337219 0.457188 0.027 Uiso 1 1 calc R . . . . C14 C 0.5845(6) 1.3142(2) 0.5166(4) 0.023 Uani 1 1 d . U . . . H14 H 0.573839 1.328847 0.549066 0.028 Uiso 1 1 calc R . . . . C15 C 0.3612(7) 1.2644(3) 0.5323(5) 0.031 Uani 1 1 d . U . . . H15A H 0.318643 1.271966 0.503063 0.037 Uiso 1 1 calc R . . . . H15B H 0.356115 1.241673 0.534488 0.037 Uiso 1 1 calc R . . . . C16 C 0.5944(6) 1.2810(2) 0.5415(4) 0.023 Uani 1 1 d . U . . . H16 H 0.616659 1.267468 0.510960 0.028 Uiso 1 1 calc R . . . . C17 C 0.3765(6) 1.3067(3) 0.3451(5) 0.031 Uani 1 1 d . U . . . H17A H 0.334574 1.299888 0.314814 0.037 Uiso 1 1 calc R . . . . H17B H 0.364001 1.296909 0.382557 0.037 Uiso 1 1 calc R . . . . C18 C 0.4603(6) 1.2960(3) 0.3284(5) 0.026 Uani 1 1 d . U . . . H18 H 0.463446 1.273058 0.332562 0.031 Uiso 1 1 calc R . . . . C19 C 0.5411(6) 1.2950(2) 0.2453(5) 0.024 Uani 1 1 d . U . . . H19 H 0.539817 1.299423 0.202388 0.029 Uiso 1 1 calc R . . . . C20 C 0.6111(6) 1.3127(2) 0.2766(4) 0.023 Uani 1 1 d . U . . . H20 H 0.599455 1.335204 0.272011 0.027 Uiso 1 1 calc R . . . . C21 C 0.6144(6) 1.3049(2) 0.3417(4) 0.021 Uani 1 1 d . U . . . H21 H 0.628142 1.282576 0.346473 0.025 Uiso 1 1 calc R . . . . C22 C 0.5303(6) 1.3104(2) 0.3654(4) 0.023 Uani 1 1 d . U . . . H22 H 0.520560 1.333058 0.368378 0.027 Uiso 1 1 calc R . . . . C23 C 0.5494(6) 1.2420(2) 0.2089(4) 0.024 Uani 1 1 d . U . . . H23 H 0.539693 1.253328 0.171027 0.029 Uiso 1 1 calc R . . . . C24 C 0.6286(6) 1.2246(2) 0.2084(5) 0.025 Uani 1 1 d . U . . . H24 H 0.641819 1.215832 0.248237 0.030 Uiso 1 1 calc R . . . . C25 C 0.6219(6) 1.1979(3) 0.1637(5) 0.029 Uani 1 1 d . U . . . H25 H 0.614170 1.206207 0.123014 0.035 Uiso 1 1 calc R . . . . C26 C 0.5500(7) 1.1781(3) 0.1776(5) 0.034 Uani 1 1 d . U . . . H26 H 0.544451 1.161303 0.147648 0.041 Uiso 1 1 calc R . . . . C27 C 0.4759(6) 1.2199(3) 0.2174(5) 0.030 Uani 1 1 d . U . . . H27 H 0.483227 1.210252 0.257058 0.036 Uiso 1 1 calc R . . . . C28 C 0.3943(6) 1.2344(3) 0.2112(5) 0.031 Uani 1 1 d . U . . . H28A H 0.392953 1.252556 0.237358 0.038 Uiso 1 1 calc R . . . . H28B H 0.383114 1.241592 0.170391 0.038 Uiso 1 1 calc R . . . . C29 C 0.5530(7) 1.1319(3) 0.2392(6) 0.037 Uani 1 1 d . U . . . H29 H 0.542273 1.121961 0.200055 0.045 Uiso 1 1 calc R . . . . C30 C 0.6321(7) 1.1181(3) 0.2709(6) 0.039 Uani 1 1 d . U . . . H30 H 0.644451 1.129745 0.308028 0.047 Uiso 1 1 calc R . . . . C31 C 0.6214(8) 1.0857(3) 0.2853(6) 0.043 Uani 1 1 d . U . . . H31 H 0.612470 1.073655 0.248220 0.051 Uiso 1 1 calc R . . . . C32 C 0.4796(8) 1.1255(3) 0.2786(6) 0.042 Uani 1 1 d . U . . . H32 H 0.486991 1.137648 0.315637 0.051 Uiso 1 1 calc R . . . . C33 C 0.3948(9) 1.1337(3) 0.2460(7) 0.049 Uani 1 1 d . U . . . C34 C 0.8338(7) 1.3786(3) 0.0656(5) 0.032 Uani 1 1 d . U . . . H34 H 0.823104 1.401318 0.064377 0.039 Uiso 1 1 calc R . . . . C35 C 0.8467(7) 1.3681(3) 0.0051(5) 0.033 Uani 1 1 d . U . . . H35 H 0.854091 1.345245 0.005246 0.040 Uiso 1 1 calc R . . . . C36 C 0.9262(7) 1.3837(3) -0.0168(6) 0.035 Uani 1 1 d . U . . . H36 H 0.935400 1.376396 -0.057283 0.042 Uiso 1 1 calc R . . . . C37 C 0.9867(7) 1.3870(3) 0.0798(6) 0.038 Uani 1 1 d . U . . . H37 H 0.977874 1.409834 0.077418 0.045 Uiso 1 1 calc R . . . . C38 C 0.9116(7) 1.3730(3) 0.1052(5) 0.032 Uani 1 1 d . U . . . H38 H 0.920205 1.350259 0.110077 0.038 Uiso 1 1 calc R . . . . C39 C 1.0663(8) 1.3816(3) 0.1152(6) 0.045 Uani 1 1 d . U . . . C40 C 0.9104(7) 1.3683(3) 0.2113(5) 0.032 Uani 1 1 d . U . . . H40 H 0.914168 1.346104 0.200226 0.038 Uiso 1 1 calc R . . . . C41 C 0.8335(6) 1.3735(3) 0.2461(5) 0.028 Uani 1 1 d . U . . . H41 H 0.840136 1.361220 0.283033 0.034 Uiso 1 1 calc R . . . . C42 C 0.8261(6) 1.4058(3) 0.2616(5) 0.028 Uani 1 1 d . U . . . H42 H 0.816775 1.418291 0.225058 0.034 Uiso 1 1 calc R . . . . C43 C 0.9055(6) 1.4166(2) 0.2948(5) 0.028 Uani 1 1 d . U . . . H43 H 0.909443 1.407452 0.334976 0.033 Uiso 1 1 calc R . . . . C44 C 0.9813(7) 1.4082(3) 0.2631(5) 0.031 Uani 1 1 d . U . . . H44 H 0.982876 1.421356 0.227302 0.037 Uiso 1 1 calc R . . . . C45 C 0.9106(6) 1.4635(3) 0.3541(5) 0.029 Uani 1 1 d . U . . . H45 H 0.914989 1.446927 0.384537 0.035 Uiso 1 1 calc R . . . . C46 C 0.8340(6) 1.4839(3) 0.3631(5) 0.029 Uani 1 1 d . U . . . H46 H 0.839545 1.494093 0.402381 0.035 Uiso 1 1 calc R . . . . C47 C 0.8264(6) 1.5080(2) 0.3154(5) 0.029 Uani 1 1 d . U . . . H47 H 0.814918 1.498033 0.276355 0.034 Uiso 1 1 calc R . . . . C48 C 0.9077(6) 1.5265(3) 0.3162(5) 0.030 Uani 1 1 d . U . . . H48 H 0.913385 1.539752 0.351920 0.036 Uiso 1 1 calc R . . . . C49 C 0.9816(6) 1.5055(2) 0.3140(5) 0.028 Uani 1 1 d . U . . . H49 H 0.978752 1.495135 0.274890 0.033 Uiso 1 1 calc R . . . . C50 C 1.0624(7) 1.5220(3) 0.3217(5) 0.032 Uani 1 1 d . U . . . H50A H 1.107303 1.506678 0.325350 0.038 Uiso 1 1 calc R . . . . H50B H 1.070410 1.534716 0.286543 0.038 Uiso 1 1 calc R . . . . C51 C 1.0603(7) 1.4139(3) 0.3022(6) 0.038 Uani 1 1 d . U . . . C52 C 0.9276(7) 1.4337(3) -0.0674(6) 0.035 Uani 1 1 d . U . . . H52 H 0.935272 1.420023 -0.101762 0.042 Uiso 1 1 calc R . . . . C53 C 0.8505(7) 1.4533(3) -0.0788(6) 0.036 Uani 1 1 d . U . . . H53 H 0.837049 1.463633 -0.041564 0.044 Uiso 1 1 calc R . . . . C54 C 0.8642(8) 1.4777(3) -0.1249(6) 0.041 Uani 1 1 d . U . . . H54 H 0.874284 1.467189 -0.162666 0.049 Uiso 1 1 calc R . . . . C55 C 0.9406(8) 1.4964(3) -0.1050(6) 0.041 Uani 1 1 d . U . . . H55 H 0.950402 1.512950 -0.134037 0.050 Uiso 1 1 calc R . . . . C56 C 1.0018(8) 1.4529(3) -0.0551(6) 0.041 Uani 1 1 d . U . . . H56 H 0.996766 1.463157 -0.016355 0.050 Uiso 1 1 calc R . . . . C57 C 1.0842(8) 1.4356(3) -0.0525(6) 0.046 Uani 1 1 d . U . . . H57A H 1.129772 1.450533 -0.046683 0.055 Uiso 1 1 calc R . . . . H57B H 1.086933 1.421285 -0.018733 0.055 Uiso 1 1 calc R . . . . C58 C 0.6906(7) 0.9984(3) 0.7228(5) 0.033 Uani 1 1 d . U . . . H58A H 0.734133 1.010435 0.744594 0.040 Uiso 1 1 calc R . . . . H58B H 0.692630 0.977159 0.738431 0.040 Uiso 1 1 calc R . . . . C59 C 0.6104(7) 1.0120(2) 0.7344(5) 0.029 Uani 1 1 d . U . . . H59 H 0.599442 1.008527 0.776370 0.035 Uiso 1 1 calc R . . . . C60 C 0.5387(7) 0.9986(2) 0.6951(5) 0.029 Uani 1 1 d . U . . . H60 H 0.551702 0.998353 0.652979 0.035 Uiso 1 1 calc R . . . . C61 C 0.4601(7) 1.0159(2) 0.7038(5) 0.029 Uani 1 1 d . U . . . H61 H 0.443464 1.012611 0.744614 0.035 Uiso 1 1 calc R . . . . C62 C 0.5431(7) 0.9427(2) 0.6819(5) 0.028 Uani 1 1 d . U . . . H62 H 0.551758 0.949938 0.641279 0.033 Uiso 1 1 calc R . . . . C63 C 0.6088(6) 0.9176(2) 0.7630(5) 0.028 Uani 1 1 d . U . . . H63 H 0.604611 0.936181 0.788585 0.034 Uiso 1 1 calc R . . . . C64 C 0.6897(7) 0.9010(3) 0.7792(6) 0.034 Uani 1 1 d . U . . . H64A H 0.735888 0.915146 0.772673 0.041 Uiso 1 1 calc R . . . . H64B H 0.692220 0.895759 0.821370 0.041 Uiso 1 1 calc R . . . . C65 C 0.5335(6) 0.8968(2) 0.7698(5) 0.027 Uani 1 1 d . U . . . H65 H 0.543049 0.876050 0.752432 0.032 Uiso 1 1 calc R . . . . C66 C 0.4561(6) 0.9104(2) 0.7430(5) 0.028 Uani 1 1 d . U . . . H66 H 0.440782 0.928746 0.766278 0.034 Uiso 1 1 calc R . . . . C67 C 0.4716(6) 0.9207(2) 0.6796(5) 0.028 Uani 1 1 d . U . . . H67 H 0.485890 0.902149 0.656426 0.034 Uiso 1 1 calc R . . . . C68 C 0.5415(7) 0.8654(2) 0.8584(5) 0.029 Uani 1 1 d . U . . . H68 H 0.553096 0.849295 0.828736 0.034 Uiso 1 1 calc R . . . . C69 C 0.4657(7) 1.1022(3) 0.4491(6) 0.039 Uani 1 1 d . U . . . H69 H 0.470154 1.124947 0.442884 0.047 Uiso 1 1 calc R . . . . C70 C 0.3902(8) 1.0903(3) 0.4170(7) 0.047 Uani 1 1 d . U . . . H70A H 0.396561 1.091361 0.374321 0.056 Uiso 1 1 calc R . . . . H70B H 0.381919 1.068403 0.427524 0.056 Uiso 1 1 calc R . . . . C71 C 1.0740(7) 1.5824(3) 0.1649(7) 0.042 Uani 1 1 d . U . . . H71A H 1.073775 1.579195 0.122137 0.051 Uiso 1 1 calc R . . . . H71B H 1.084824 1.604553 0.172896 0.051 Uiso 1 1 calc R . . . . C72 C 0.9928(7) 1.5740(3) 0.1855(6) 0.034 Uani 1 1 d . U . . . H72 H 0.986784 1.551105 0.184668 0.041 Uiso 1 1 calc R . . . . C73 C 0.9156(6) 1.5763(2) 0.2696(6) 0.031 Uani 1 1 d . U . . . H73 H 0.918647 1.582387 0.311808 0.037 Uiso 1 1 calc R . . . . C74 C 0.8445(7) 1.5930(3) 0.2383(6) 0.034 Uani 1 1 d . U . . . H74 H 0.854026 1.615707 0.240686 0.041 Uiso 1 1 calc R . . . . C75 C 0.8400(7) 1.5827(3) 0.1742(6) 0.034 Uani 1 1 d . U . . . H75 H 0.827693 1.560155 0.171999 0.041 Uiso 1 1 calc R . . . . C76 C 0.9203(7) 1.5891(3) 0.1458(6) 0.037 Uani 1 1 d . U . . . H76 H 0.929171 1.611706 0.140983 0.044 Uiso 1 1 calc R . . . . C77 C 0.9359(7) 1.5913(3) 0.0418(6) 0.038 Uani 1 1 d . U . . . H77 H 0.943083 1.613394 0.053201 0.046 Uiso 1 1 calc R . . . . C78 C 0.9336(7) 1.5422(3) -0.0420(6) 0.040 Uani 1 1 d . U . . . H78 H 0.946017 1.551835 -0.080114 0.048 Uiso 1 1 calc R . . . . C79 C 0.8546(7) 1.5549(3) -0.0223(6) 0.039 Uani 1 1 d . U . . . H79 H 0.837171 1.542766 0.011893 0.047 Uiso 1 1 calc R . . . . C80 C 0.8652(7) 1.5879(3) -0.0053(6) 0.038 Uani 1 1 d . U . . . H80 H 0.878254 1.600117 -0.040568 0.046 Uiso 1 1 calc R . . . . C81 C 1.0052(7) 1.5477(3) 0.0030(6) 0.040 Uani 1 1 d . U . . . H81 H 0.996071 1.535262 0.038722 0.048 Uiso 1 1 calc R . . . . C82 C 1.0888(9) 1.5402(3) -0.0172(7) 0.050 Uani 1 1 d . U . . . C83 C 0.9122(7) 1.2404(3) 0.2279(5) 0.029 Uani 1 1 d . U . . . H83 H 0.889197 1.237713 0.266989 0.035 Uiso 1 1 calc R . . . . C84 C 0.9254(6) 1.2741(2) 0.2184(5) 0.025 Uani 1 1 d . U . . . H84 H 0.942312 1.276886 0.177486 0.030 Uiso 1 1 calc R . . . . C85 C 0.9932(6) 1.2860(3) 0.2589(5) 0.027 Uani 1 1 d . U . . . H85 H 1.002437 1.308312 0.250438 0.032 Uiso 1 1 calc R . . . . C86 C 1.0599(7) 1.2377(3) 0.2658(5) 0.031 Uani 1 1 d . U . . . H86 H 1.048271 1.235809 0.308005 0.038 Uiso 1 1 calc R . . . . C87 C 0.9927(7) 1.2228(3) 0.2283(5) 0.029 Uani 1 1 d . U . . . H87 H 1.010064 1.220736 0.187424 0.035 Uiso 1 1 calc R . . . . C88 C 0.9994(7) 1.1660(3) 0.2208(6) 0.035 Uani 1 1 d . U . . . H88 H 1.009441 1.171465 0.179450 0.042 Uiso 1 1 calc R . . . . C89 C 0.9279(7) 1.1433(3) 0.2221(5) 0.034 Uani 1 1 d . U . . . H89 H 0.943277 1.124380 0.200430 0.041 Uiso 1 1 calc R . . . . C90 C 0.8765(6) 1.2647(3) 0.6331(5) 0.027 Uani 1 1 d . U . . . H90 H 0.881267 1.283324 0.658839 0.033 Uiso 1 1 calc R . . . . C91 C 0.8760(6) 1.2756(2) 0.5715(4) 0.025 Uani 1 1 d . U . . . H91 H 0.866224 1.257346 0.545287 0.030 Uiso 1 1 calc R . . . . C92 C 0.9575(6) 1.2900(3) 0.5577(5) 0.027 Uani 1 1 d . U . . . H92 H 0.965240 1.309877 0.579371 0.033 Uiso 1 1 calc R . . . . C93 C 1.0279(7) 1.2681(3) 0.5757(5) 0.029 Uani 1 1 d . U . . . H93 H 1.022627 1.248796 0.551762 0.035 Uiso 1 1 calc R . . . . C94 C 1.1116(7) 1.2825(3) 0.5688(6) 0.036 Uani 1 1 d . U . . . H94A H 1.115524 1.289689 0.528002 0.043 Uiso 1 1 calc R . . . . H94B H 1.119175 1.300533 0.595135 0.043 Uiso 1 1 calc R . . . . C95 C 0.9514(7) 1.2445(3) 0.6484(5) 0.028 Uani 1 1 d . U . . . H95 H 0.953224 1.239525 0.691088 0.034 Uiso 1 1 calc R . . . . C96 C 0.9669(7) 1.1243(3) 0.6196(5) 0.033 Uani 1 1 d . U . . . H96 H 0.974987 1.101837 0.628325 0.040 Uiso 1 1 calc R . . . . C97 C 0.8898(7) 1.1356(3) 0.6471(5) 0.033 Uani 1 1 d . U . . . H97 H 0.897332 1.133451 0.690633 0.040 Uiso 1 1 calc R . . . . C98 C 1.0301(7) 1.1725(3) 0.6249(5) 0.031 Uani 1 1 d . U . . . H98 H 1.027952 1.173659 0.581259 0.037 Uiso 1 1 calc R . . . . C99 C 1.1068(7) 1.1877(3) 0.6489(6) 0.039 Uani 1 1 d . U . . . H99A H 1.101417 1.210337 0.644078 0.046 Uiso 1 1 calc R . . . . H99B H 1.114947 1.183271 0.691277 0.046 Uiso 1 1 calc R . . . . C100 C 0.9526(6) 1.1883(3) 0.6467(5) 0.029 Uani 1 1 d . U . . . H100 H 0.959129 1.191951 0.689866 0.035 Uiso 1 1 calc R . . . . C101 C 0.8762(7) 1.1694(3) 0.6314(5) 0.031 Uani 1 1 d . U . . . H101 H 0.862907 1.170902 0.588230 0.037 Uiso 1 1 calc R . . . . C102 C 0.4738(7) 1.0503(3) 0.6935(5) 0.031 Uani 1 1 d . U . . . H102 H 0.488516 1.053473 0.652238 0.037 Uiso 1 1 calc R . . . . C103 C 0.5439(7) 1.0619(3) 0.7347(5) 0.031 Uani 1 1 d . U . . . H103 H 0.553116 1.084366 0.727826 0.037 Uiso 1 1 calc R . . . . C104 C 0.6004(7) 0.8927(3) 0.9429(5) 0.033 Uani 1 1 d . U . . . H104 H 0.588402 0.912386 0.921322 0.039 Uiso 1 1 calc R . . . . C105 C 0.6787(8) 0.8968(3) 0.9778(6) 0.045 Uani 1 1 d . U . . . C106 C 0.5272(7) 0.8855(3) 0.9780(5) 0.031 Uani 1 1 d . U . . . H106 H 0.538021 0.866645 1.002255 0.037 Uiso 1 1 calc R . . . . C107 C 0.4491(7) 0.8812(3) 0.9376(5) 0.028 Uani 1 1 d . U . . . H107 H 0.434160 0.900993 0.917185 0.034 Uiso 1 1 calc R . . . . C108 C 0.4665(7) 0.8557(3) 0.8921(5) 0.030 Uani 1 1 d . U . . . H108 H 0.479700 0.836048 0.913421 0.036 Uiso 1 1 calc R . . . . C109 C 0.9765(6) 1.3088(2) 0.3560(5) 0.026 Uani 1 1 d . U . . . H109 H 0.986227 1.328217 0.333906 0.031 Uiso 1 1 calc R . . . . C110 C 1.1330(7) 1.3091(3) 0.3755(5) 0.036 Uani 1 1 d . U . . . H11A H 1.139757 1.295863 0.340980 0.043 Uiso 1 1 calc R . . . . H11B H 1.135209 1.330904 0.362778 0.043 Uiso 1 1 calc R . . . . C111 C 1.0491(6) 1.3026(3) 0.4005(4) 0.026 Uani 1 1 d . U . . . H111 H 1.046884 1.281022 0.415883 0.031 Uiso 1 1 calc R . . . . C112 C 0.9742(6) 1.3254(3) 0.4763(5) 0.027 Uani 1 1 d . U . . . H112 H 0.978445 1.340220 0.509700 0.033 Uiso 1 1 calc R . . . . C113 C 0.9042(6) 1.3350(2) 0.4319(4) 0.024 Uani 1 1 d . U . . . H113 H 0.917744 1.355342 0.414293 0.029 Uiso 1 1 calc R . . . . C114 C 0.8975(6) 1.3109(2) 0.3848(4) 0.024 Uani 1 1 d . U . . . H114 H 0.884355 1.290498 0.402217 0.029 Uiso 1 1 calc R . . . . C115 C 0.9124(7) 1.1340(3) 0.2831(5) 0.033 Uani 1 1 d . U . . . H115 H 0.892698 1.152259 0.304715 0.040 Uiso 1 1 calc R . . . . C116 C 0.9925(7) 1.1219(3) 0.3145(6) 0.035 Uani 1 1 d . U . . . H116 H 1.006356 1.101438 0.297639 0.042 Uiso 1 1 calc R . . . . C117 C 1.0486(7) 1.1101(3) 0.4907(6) 0.033 Uani 1 1 d . U . . . H117 H 1.046635 1.131541 0.474857 0.040 Uiso 1 1 calc R . . . . C118 C 0.9693(6) 1.1035(3) 0.5209(5) 0.030 Uani 1 1 d . U . . . H118 H 0.974824 1.083719 0.543138 0.036 Uiso 1 1 calc R . . . . C119 C 0.8957(7) 1.1022(3) 0.4786(5) 0.032 Uani 1 1 d . U . . . H119 H 0.885439 1.123138 0.461491 0.038 Uiso 1 1 calc R . . . . C120 C 1.1245(7) 1.1063(3) 0.5303(6) 0.037 Uani 1 1 d . U . . . H12A H 1.172819 1.109795 0.507115 0.044 Uiso 1 1 calc R . . . . H12B H 1.124834 1.122408 0.560836 0.044 Uiso 1 1 calc R . . . . C121 C 1.0635(7) 1.1436(3) 0.3089(6) 0.037 Uani 1 1 d . U . . . H121 H 1.053462 1.162660 0.331904 0.044 Uiso 1 1 calc R . . . . C122 C 1.1434(7) 1.2223(3) 0.2550(6) 0.039 Uani 1 1 d . U . . . H12C H 1.142326 1.200614 0.268317 0.047 Uiso 1 1 calc R . . . . H12D H 1.151206 1.222253 0.212463 0.047 Uiso 1 1 calc R . . . . C123 C 0.5982(7) 1.0860(3) 0.5347(6) 0.036 Uani 1 1 d . U . . . H123 H 0.585891 1.063614 0.540214 0.043 Uiso 1 1 calc R . . . . C124 C 0.5171(7) 1.0259(3) 1.1353(6) 0.035 Uani 1 1 d . U . . . H124 H 0.522723 1.018396 1.176681 0.042 Uiso 1 1 calc R . . . . C125 C 0.5137(7) 0.9704(3) 1.1156(6) 0.033 Uani 1 1 d . U . . . H125 H 0.519822 0.969483 1.159322 0.040 Uiso 1 1 calc R . . . . C126 C 0.5881(7) 0.9568(3) 1.0901(6) 0.035 Uani 1 1 d . U . . . H126 H 0.587361 0.961580 1.047369 0.042 Uiso 1 1 calc R . . . . C127 C 0.6663(8) 0.9692(3) 1.1210(6) 0.043 Uani 1 1 d . U . . . H12E H 0.663522 0.991986 1.121870 0.051 Uiso 1 1 calc R . . . . H12F H 0.669955 0.961786 1.161947 0.051 Uiso 1 1 calc R . . . . C128 C 0.4366(7) 0.9540(3) 1.0938(6) 0.033 Uani 1 1 d . U . . . H128 H 0.428293 0.958110 1.050850 0.040 Uiso 1 1 calc R . . . . C129 C 0.4457(7) 0.9191(3) 1.1016(5) 0.032 Uani 1 1 d . U . . . H129 H 0.452183 0.914852 1.144543 0.038 Uiso 1 1 calc R . . . . C130 C 0.5215(7) 0.9072(3) 1.0748(5) 0.032 Uani 1 1 d . U . . . H130 H 0.528217 0.884748 1.083420 0.039 Uiso 1 1 calc R . . . . C131 C 0.5196(7) 1.1003(3) 0.9545(6) 0.035 Uani 1 1 d . U . . . H131 H 0.523795 1.116946 0.984809 0.042 Uiso 1 1 calc R . . . . C132 C 0.5075(7) 1.0701(3) 1.0433(6) 0.036 Uani 1 1 d . U . . . H132 H 0.511905 1.091284 1.060315 0.043 Uiso 1 1 calc R . . . . C133 C 0.4501(7) 1.1076(3) 0.9112(6) 0.035 Uani 1 1 d . U . . . H133 H 0.462361 1.128103 0.893708 0.042 Uiso 1 1 calc R . . . . C134 C 0.6662(8) 1.0686(3) 1.0558(7) 0.046 Uani 1 1 d . U . . . H13A H 0.711796 1.056814 1.075667 0.055 Uiso 1 1 calc R . . . . H13B H 0.676334 1.069734 1.013653 0.055 Uiso 1 1 calc R . . . . C135 C 0.5862(7) 1.0515(3) 1.0628(6) 0.038 Uani 1 1 d . U . . . H135 H 0.586801 1.032136 1.039118 0.045 Uiso 1 1 calc R . . . . C136 C 0.4313(7) 1.0554(3) 1.0618(6) 0.037 Uani 1 1 d . U . . . H136 H 0.420532 1.036290 1.038014 0.044 Uiso 1 1 calc R . . . . C137 C 0.4454(7) 1.0841(3) 0.8607(6) 0.034 Uani 1 1 d . U . . . H137 H 0.431000 1.063475 0.876768 0.040 Uiso 1 1 calc R . . . . C138 C 0.6836(7) 1.0754(3) 0.8585(6) 0.039 Uani 1 1 d . U . . . H13C H 0.685162 1.060666 0.825612 0.047 Uiso 1 1 calc R . . . . H13D H 0.696705 1.096166 0.843704 0.047 Uiso 1 1 calc R . . . . C139 C 0.5942(7) 1.0757(3) 0.8823(6) 0.035 Uani 1 1 d . U . . . H139 H 0.583687 1.055240 0.900627 0.042 Uiso 1 1 calc R . . . . C140 C 1.1406(8) 1.1299(3) 0.3313(7) 0.046 Uani 1 1 d . U . . . C141 C 0.9095(7) 1.0796(3) 0.4294(5) 0.032 Uani 1 1 d . U . . . H141 H 0.917645 1.058563 0.446734 0.039 Uiso 1 1 calc R . . . . C142 C 0.9877(7) 1.0888(3) 0.4004(6) 0.035 Uani 1 1 d . U . . . H142 H 0.998389 1.073631 0.368937 0.041 Uiso 1 1 calc R . . . . C143 C 0.4384(7) 1.0467(3) 1.1256(6) 0.037 Uani 1 1 d . U . . . H143 H 0.444512 1.065656 1.150250 0.044 Uiso 1 1 calc R . . . . C144 C 0.5286(7) 1.0816(3) 0.8347(5) 0.032 Uani 1 1 d . U . . . H144 H 0.540798 1.101290 0.814260 0.038 Uiso 1 1 calc R . . . . K1 K 0.71828(14) 1.29968(6) 0.12116(10) 0.028 Uani 1 1 d . U . . . K2 K 0.70456(14) 1.38578(6) 0.40018(11) 0.033 Uani 1 1 d . U . . . K3 K 0.7031(2) 1.23481(9) 0.76998(14) 0.054 Uani 1 1 d . U . . . K4 K 0.2854(2) 1.16098(7) 0.90315(17) 0.056 Uani 1 1 d . U . . . K6 K 0.6202(3) 1.31969(13) 0.6822(2) 0.035 Uani 0.5 1 d . U P . . K7 K 0.7202(3) 0.95661(13) 0.5681(3) 0.091 Uani 1 1 d . U . . . K8 K 0.3085(3) 1.35548(14) 0.4600(2) 0.037 Uani 0.5 1 d . U P . . K9 K 0.7556(3) 1.39292(15) 0.7311(2) 0.042 Uani 0.5 1 d . U P . . K10 K 0.7049(4) 1.16615(17) 0.9133(3) 0.056 Uani 0.5 1 d . U P . . K12 K 0.7008(4) 1.52507(17) 0.4692(3) 0.058 Uani 0.5 1 d . U P . . K13 K 0.1982(4) 1.37123(17) 0.6208(4) 0.063 Uani 0.5 1 d . U P . . K14 K 1.1256(5) 1.33279(17) 1.0069(3) 0.059 Uani 0.5 1 d . U P . . K15 K 0.2003(5) 1.2993(2) 0.8436(4) 0.030 Uani 0.25 1 d . U P . . K16 K 0.3068(6) 1.0796(2) 0.5964(5) 0.031 Uani 0.25 1 d . U P . . K17 K 0.2007(6) 1.0633(2) 0.4039(5) 0.037 Uani 0.25 1 d . U P . . K18 K 0.7628(6) 1.4976(2) 0.7436(5) 0.086 Uani 0.5 1 d . U P . . O9W O 0.7822(7) 0.9716(3) 0.2870(6) 0.074 Uani 1 1 d . U . . . K20 K 0.6413(8) 1.1326(3) 0.7351(6) 0.052 Uani 0.25 1 d . U P . . K21 K 0.7626(8) 1.0470(3) 0.6085(8) 0.066 Uani 0.25 1 d . U P . . K22 K 0.8126(6) 1.0172(3) 0.3805(6) 0.041 Uani 0.25 1 d . U P . . K11 K 0.4023(8) 1.1337(3) 0.0973(6) 0.053 Uani 0.25 1 d . U P . . Mo1 Mo 0.97208(7) 1.43405(3) 0.73237(5) 0.042 Uani 1 1 d . . . . . Mo2 Mo 0.96087(8) 1.50491(3) 0.67470(5) 0.044 Uani 1 1 d . . . . . Mo3 Mo 0.95887(6) 1.49997(2) 0.52743(5) 0.031 Uani 1 1 d . . . . . Mo4 Mo 0.92067(5) 1.41818(2) 0.49706(4) 0.022 Uani 1 1 d . U . . . Mo5 Mo 0.96060(6) 1.38157(2) 0.62336(4) 0.028 Uani 1 1 d . . . . . Mo6 Mo 0.95099(5) 1.27693(2) 1.04954(4) 0.025 Uani 1 1 d . . . . . Mo7 Mo 0.97177(6) 1.30402(2) 0.90008(4) 0.026 Uani 1 1 d . . . . . Mo8 Mo 0.96909(5) 1.23949(2) 0.81933(3) 0.022 Uani 1 1 d . . . . . Mo9 Mo 1.00311(5) 1.17872(2) 0.90767(4) 0.024 Uani 1 1 d . U . . . Mo10 Mo 1.00251(6) 1.20202(2) 1.04837(4) 0.028 Uani 1 1 d . . . . . Mo11 Mo 0.49193(5) 1.26651(2) 1.02719(4) 0.023 Uani 1 1 d . . . . . Mo12 Mo 0.44376(5) 1.31413(2) 0.89889(4) 0.023 Uani 1 1 d . U . . . Mo13 Mo 0.47423(5) 1.26867(2) 0.78178(4) 0.021 Uani 1 1 d . U . . . Mo14 Mo 0.49039(5) 1.19521(2) 0.82947(4) 0.024 Uani 1 1 d . . . . . Mo15 Mo 0.49128(6) 1.19421(2) 0.97704(4) 0.025 Uani 1 1 d . U . . . Mo16 Mo 0.43781(9) 1.41559(3) 0.72050(5) 0.055 Uani 1 1 d . . . . . Mo17 Mo 0.46523(8) 1.48695(3) 0.66772(8) 0.062 Uani 1 1 d . . . . . Mo18 Mo 0.48260(6) 1.48358(2) 0.52212(7) 0.049 Uani 1 1 d . . . . . Mo19 Mo 0.48920(5) 1.40877(2) 0.48370(4) 0.026 Uani 1 1 d . . . . . Mo20 Mo 0.41933(6) 1.36549(2) 0.60861(4) 0.025 Uani 1 1 d . . . . . Na1 Na 0.6617(3) 1.34743(10) 0.9386(2) 0.032 Uani 1 1 d . U . . . Na2 Na 0.3000(4) 1.21772(16) 0.7697(3) 0.062 Uani 1 1 d . U . . . Na3 Na 0.2637(5) 1.26685(19) 0.6658(3) 0.025 Uani 0.5 1 d . U P . . O1 O 0.9412(5) 1.14741(19) 0.9152(4) 0.037 Uani 1 1 d . U . . . O2 O 1.0845(5) 1.16404(18) 0.8728(4) 0.033 Uani 1 1 d . U . . . O3 O 0.9393(4) 1.19857(17) 0.8461(3) 0.027 Uani 1 1 d . U . . . O4 O 1.0587(4) 1.22654(17) 0.8990(3) 0.025 Uani 1 1 d . U . . . O5 O 1.1811(5) 1.23799(19) 0.9704(3) 0.031 Uani 1 1 d . U . . . O6 O 1.0902(4) 1.28097(17) 0.9315(3) 0.027 Uani 1 1 d . U . . . O7 O 1.0393(4) 1.24383(17) 1.0034(3) 0.026 Uani 1 1 d . U . . . O8 O 1.0045(5) 1.42271(17) 0.5802(3) 0.029 Uani 1 1 d . U . . . O9 O 1.1516(5) 1.43339(19) 0.6143(4) 0.035 Uani 1 1 d . U . . . O10 O 1.0704(5) 1.47293(18) 0.5581(4) 0.032 Uani 1 1 d . U . . . O11 O 1.0385(5) 1.46070(19) 0.6610(4) 0.035 Uani 1 1 d . U . . . O12 O 0.3854(5) 1.3799(2) 0.6818(4) 0.038 Uani 1 1 d . U . . . O13 O 0.3241(5) 1.40154(19) 0.5830(4) 0.034 Uani 1 1 d . U . . . O14 O 0.2694(5) 1.4549(2) 0.5620(4) 0.040 Uani 1 1 d . U . . . O15 O 0.4087(5) 1.44166(19) 0.5385(4) 0.036 Uani 1 1 d . U . . . O16 O 0.3761(5) 1.4458(2) 0.6446(4) 0.038 Uani 1 1 d . U . . . O17 O 0.4986(5) 1.34145(19) 0.6323(4) 0.036 Uani 1 1 d . U . . . O18 O 0.3418(5) 1.3402(2) 0.5921(4) 0.037 Uani 1 1 d . U . . . O19 O 0.5018(5) 1.4068(2) 0.6405(4) 0.036 Uani 1 1 d . U . . . O20 O 0.4518(5) 1.37695(18) 0.5344(3) 0.031 Uani 1 1 d . U . . . O21 O 0.4054(5) 1.4102(2) 0.4356(4) 0.038 Uani 1 1 d . U . . . O22 O 0.5590(5) 1.38906(19) 0.4448(3) 0.032 Uani 1 1 d . U . . . O23 O 0.5845(5) 1.41184(19) 0.5553(4) 0.035 Uani 1 1 d . U . . . O24 O 0.5280(5) 1.4508(2) 0.4775(4) 0.039 Uani 1 1 d . U . . . O25 O 0.5621(6) 1.5086(2) 0.5221(5) 0.052 Uani 1 1 d . U . . . O26 O 0.5430(5) 1.4598(2) 0.6059(4) 0.042 Uani 1 1 d . U . . . O27 O 0.4279(5) 1.4985(2) 0.5900(5) 0.045 Uani 1 1 d . U . . . O28 O 0.8685(6) 1.51834(19) 0.5108(4) 0.041 Uani 1 1 d . U . . . O29 O 1.0216(6) 1.51774(19) 0.4818(4) 0.041 Uani 1 1 d . U . . . O30 O 0.8929(5) 1.47677(18) 0.6060(3) 0.032 Uani 1 1 d . U . . . O31 O 0.8186(5) 1.43498(18) 0.5513(3) 0.030 Uani 1 1 d . U . . . O32 O 1.0047(5) 1.40568(19) 0.4631(3) 0.033 Uani 1 1 d . U . . . O33 O 0.9349(5) 1.46190(17) 0.4910(3) 0.030 Uani 1 1 d . U . . . O34 O 0.8446(5) 1.41100(17) 0.4448(3) 0.029 Uani 1 1 d . U . . . O35 O 0.7594(5) 1.4594(2) 0.6389(4) 0.042 Uani 1 1 d . U . . . O36 O 0.9197(6) 1.4730(2) 0.7257(4) 0.042 Uani 1 1 d . U . . . O37 O 1.0537(6) 1.4407(3) 0.7804(4) 0.052 Uani 1 1 d . U . . . O38 O 0.9046(6) 1.4154(2) 0.7754(4) 0.049 Uani 1 1 d . U . . . O39 O 0.8797(5) 1.4240(2) 0.6519(4) 0.036 Uani 1 1 d . U . . . O40 O 1.0159(5) 1.3998(2) 0.6913(4) 0.036 Uani 1 1 d . U . . . O41 O 0.8959(5) 1.3568(2) 0.6541(4) 0.040 Uani 1 1 d . U . . . O42 O 1.0406(5) 1.3584(2) 0.6067(4) 0.038 Uani 1 1 d . U . . . O43 O 0.9019(5) 1.38308(18) 0.5475(3) 0.031 Uani 1 1 d . U . . . O44 O 0.8764(5) 1.3172(2) 0.8763(4) 0.039 Uani 1 1 d . U . . . O45 O 1.0288(5) 1.33669(19) 0.8947(4) 0.035 Uani 1 1 d . U . . . O46 O 0.9577(5) 1.30126(18) 0.9809(3) 0.029 Uani 1 1 d . U . . . O47 O 1.0011(4) 1.28252(18) 0.8320(3) 0.028 Uani 1 1 d . U . . . O48 O 1.0431(5) 1.23063(19) 0.7734(3) 0.030 Uani 1 1 d . U . . . O49 O 0.8825(5) 1.24424(19) 0.7734(3) 0.030 Uani 1 1 d . U . . . O50 O 0.9123(4) 1.25454(17) 0.8983(3) 0.025 Uani 1 1 d . U . . . O51 O 0.9161(4) 1.20692(17) 0.9628(3) 0.027 Uani 1 1 d . U . . . O52 O 0.7849(4) 1.22250(17) 0.9107(3) 0.028 Uani 1 1 d . U . . . O53 O 0.8467(4) 1.25598(17) 0.9914(3) 0.025 Uani 1 1 d . U . . . O54 O 0.3964(5) 1.26071(19) 0.7304(4) 0.035 Uani 1 1 d . U . . . O55 O 0.5461(5) 1.2863(2) 0.7430(4) 0.037 Uani 1 1 d . U . . . O56 O 0.5307(5) 1.22926(18) 0.7878(3) 0.030 Uani 1 1 d . U . . . O57 O 0.5267(5) 1.27400(18) 0.8720(3) 0.029 Uani 1 1 d . U . . . O58 O 0.6725(4) 1.25636(17) 0.8768(3) 0.028 Uani 1 1 d . U . . . O59 O 0.5975(4) 1.26501(17) 0.9695(3) 0.028 Uani 1 1 d . U . . . O60 O 0.5642(4) 1.21913(17) 0.9057(3) 0.026 Uani 1 1 d . U . . . O61 O 0.5716(5) 1.16868(19) 0.9863(4) 0.036 Uani 1 1 d . U . . . O62 O 0.5306(5) 1.22440(18) 1.0315(3) 0.031 Uani 1 1 d . U . . . O63 O 0.4450(4) 1.18205(17) 0.9004(3) 0.029 Uani 1 1 d . U . . . O64 O 0.4176(5) 1.1812(2) 0.7803(4) 0.037 Uani 1 1 d . U . . . O65 O 0.4013(5) 1.23578(18) 0.8432(3) 0.029 Uani 1 1 d . U . . . O66 O 0.3422(4) 1.27804(18) 0.9025(3) 0.028 Uani 1 1 d . U . . . O67 O 0.4610(5) 1.29993(18) 0.9774(3) 0.032 Uani 1 1 d . U . . . O68 O 0.3689(5) 1.34085(19) 0.9048(4) 0.037 Uani 1 1 d . U . . . O69 O 0.5289(5) 1.33653(19) 0.8973(4) 0.033 Uani 1 1 d . U . . . O70 O 0.4228(5) 1.30317(19) 0.8173(3) 0.033 Uani 1 1 d . U . . . O71 O 0.2850(5) 1.22429(19) 0.9027(4) 0.034 Uani 1 1 d . U . . . O72 O 0.4219(4) 1.23676(17) 0.9544(3) 0.027 Uani 1 1 d . U . . . O73 O 0.5718(5) 1.16989(19) 0.8250(4) 0.035 Uani 1 1 d . U . . . O74 O 1.0544(5) 1.18250(18) 0.9858(3) 0.031 Uani 1 1 d . U . . . O75 O 0.9376(5) 1.1731(2) 1.0687(4) 0.038 Uani 1 1 d . U . . . O76 O 1.0849(5) 1.2000(2) 1.0985(3) 0.036 Uani 1 1 d . U . . . O77 O 0.5603(5) 1.28304(19) 1.0782(4) 0.033 Uani 1 1 d . U . . . O78 O 0.4041(5) 1.2632(2) 1.0644(4) 0.037 Uani 1 1 d . U . . . O79 O 0.9917(5) 1.51925(19) 0.6008(4) 0.038 Uani 1 1 d . U . . . O80 O 0.9425(5) 1.23558(18) 1.0810(3) 0.030 Uani 1 1 d . U . . . O81 O 0.8747(5) 1.29477(18) 1.0846(3) 0.029 Uani 1 1 d . U . . . O82 O 1.0381(5) 1.29011(19) 1.0891(3) 0.033 Uani 1 1 d . U . . . O83 O 0.8832(6) 1.5308(2) 0.6854(4) 0.051 Uani 1 1 d . U . . . O84 O 0.4147(5) 1.17798(19) 1.0139(4) 0.036 Uani 1 1 d . U . . . O85 O 0.4125(6) 1.4990(2) 0.4733(5) 0.053 Uani 1 1 d . U . . . O86 O 0.6469(5) 1.4237(2) 0.6544(4) 0.041 Uani 1 1 d . U . . . O87 O 0.5023(8) 1.3966(3) 0.7678(5) 0.065 Uani 1 1 d . U . . . O88 O 0.3585(8) 1.4266(3) 0.7609(5) 0.063 Uani 1 1 d . U . . . O89 O 0.4997(6) 1.4537(2) 0.7179(4) 0.052 Uani 1 1 d . U . . . O90 O 0.3906(7) 1.5033(3) 0.7051(5) 0.065 Uani 1 1 d . U . . . O91 O 0.5474(7) 1.5126(3) 0.6790(6) 0.072 Uani 1 1 d . U . . . O92 O 1.0430(6) 1.5191(2) 0.7179(4) 0.051 Uani 1 1 d . U . . . O93 O 0.7715(5) 1.5855(2) 0.2648(4) 0.042 Uani 1 1 d . U . . . O94 O 0.7761(5) 1.59964(19) 0.1401(4) 0.040 Uani 1 1 d . U . . . O95 O 0.9151(5) 1.57374(18) 0.0902(4) 0.037 Uani 1 1 d . U . . . O96 O 1.1392(6) 1.5639(3) 0.1942(5) 0.056 Uani 1 1 d . U . . . O97 O 0.9912(5) 1.58465(19) 0.2450(4) 0.037 Uani 1 1 d . U . . . O98 O 0.8996(5) 1.54509(18) 0.2657(4) 0.032 Uani 1 1 d . U . . . O99 O 0.7919(5) 1.5999(2) 0.0176(4) 0.039 Uani 1 1 d . U . . . O100 O 0.7922(5) 1.5527(2) -0.0703(4) 0.042 Uani 1 1 d . U . . . O101 O 1.0089(5) 1.5797(2) 0.0191(5) 0.043 Uani 1 1 d . U . . . O102 O 1.1565(12) 1.5473(5) 0.0208(10) 0.051 Uani 0.5 1 d . U P A 2 O103 O 0.9243(6) 1.5098(2) -0.0497(4) 0.045 Uani 1 1 d . U . . . O104 O 0.7972(6) 1.4973(2) -0.1339(5) 0.052 Uani 1 1 d . U . . . O105 O 0.7839(5) 1.4324(2) -0.0976(4) 0.045 Uani 1 1 d . U . . . O106 O 0.9116(5) 1.4156(2) -0.0175(4) 0.037 Uani 1 1 d . U . . . O107 O 1.0096(6) 1.4769(2) -0.0983(5) 0.049 Uani 1 1 d . U . . . O108 O 1.0938(7) 1.4185(3) -0.1050(5) 0.065 Uani 1 1 d . U . . . O109 O 0.7784(5) 1.37592(18) -0.0346(3) 0.031 Uani 1 1 d . U . . . O110 O 0.7665(5) 1.36427(18) 0.0873(3) 0.031 Uani 1 1 d . U . . . O111 O 0.9008(5) 1.38634(18) 0.1606(4) 0.032 Uani 1 1 d . U . . . O112 O 1.0769(11) 1.3517(4) 0.1279(8) 0.044 Uani 0.5 1 d . U P B 2 O113 O 0.9936(5) 1.3758(2) 0.0207(4) 0.040 Uani 1 1 d . U . . . O114 O 0.7631(5) 1.36216(19) 0.2125(3) 0.031 Uani 1 1 d . U . . . O115 O 0.7578(4) 1.41016(18) 0.2978(3) 0.030 Uani 1 1 d . U . . . O116 O 0.9811(5) 1.37687(19) 0.2459(4) 0.033 Uani 1 1 d . U . . . O117 O 1.0721(10) 1.3935(4) 0.3515(7) 0.036 Uani 0.5 1 d . U P C 2 O118 O 0.8999(5) 1.45027(17) 0.2988(3) 0.029 Uani 1 1 d . U . . . O119 O 0.7622(5) 1.46448(17) 0.3591(3) 0.030 Uani 1 1 d . U . . . O120 O 0.7626(5) 1.52874(18) 0.3271(4) 0.035 Uani 1 1 d . U . . . O121 O 0.9815(5) 1.48194(18) 0.3584(3) 0.031 Uani 1 1 d . U . . . O122 O 1.0668(5) 1.54216(18) 0.3742(4) 0.036 Uani 1 1 d . U . . . O123 O 0.3996(5) 0.93469(18) 0.6523(3) 0.032 Uani 1 1 d . U . . . O124 O 0.3940(5) 0.88825(17) 0.7443(4) 0.035 Uani 1 1 d . U . . . O125 O 0.5201(5) 0.89372(17) 0.8300(3) 0.030 Uani 1 1 d . U . . . O126 O 0.6987(7) 0.8743(2) 0.7468(5) 0.057 Uani 1 1 d . U . . . O127 O 0.6145(5) 0.92738(18) 0.7042(3) 0.029 Uani 1 1 d . U . . . O128 O 0.5241(5) 0.96807(16) 0.7161(3) 0.028 Uani 1 1 d . U . . . O129 O 0.3974(5) 0.85085(18) 0.8526(3) 0.033 Uani 1 1 d . U . . . O130 O 0.3852(5) 0.87170(19) 0.9720(3) 0.034 Uani 1 1 d . U . . . O131 O 0.5104(5) 0.91164(19) 1.0153(3) 0.034 Uani 1 1 d . U . . . O132 O 0.6103(5) 0.8686(2) 0.8995(4) 0.037 Uani 1 1 d . U . . . O133 O 0.7107(11) 0.8680(5) 1.0012(8) 0.046 Uani 0.5 1 d . U P D 2 O134 O 0.3663(5) 0.96470(19) 1.1202(4) 0.038 Uani 1 1 d . U . . . O135 O 0.3749(5) 0.90310(18) 1.0793(4) 0.034 Uani 1 1 d . U . . . O136 O 0.5929(5) 0.92392(19) 1.0991(4) 0.035 Uani 1 1 d . U . . . O137 O 0.7357(7) 0.9606(3) 1.0950(6) 0.072 Uani 1 1 d . U . . . O138 O 0.5034(5) 1.00120(18) 1.0971(4) 0.034 Uani 1 1 d . U . . . O139 O 0.3683(6) 1.0295(2) 1.1411(4) 0.044 Uani 1 1 d . U . . . O140 O 0.3637(5) 1.07692(19) 1.0496(4) 0.036 Uani 1 1 d . U . . . O141 O 0.5857(5) 1.04330(19) 1.1226(4) 0.040 Uani 1 1 d . U . . . O142 O 0.5007(5) 1.07236(18) 0.9815(4) 0.034 Uani 1 1 d . U . . . O143 O 0.6653(8) 1.0990(3) 1.0793(8) 0.089 Uani 1 1 d . U . . . O144 O 0.3738(5) 1.11063(18) 0.9377(4) 0.035 Uani 1 1 d . U . . . O145 O 0.3838(5) 1.0925(2) 0.8166(4) 0.042 Uani 1 1 d . U . . . O146 O 0.5951(5) 1.09880(18) 0.9264(4) 0.031 Uani 1 1 d . U . . . O147 O 0.7399(7) 1.0673(3) 0.9012(5) 0.064 Uani 1 1 d . U . . . O148 O 0.5233(5) 1.05718(18) 0.7934(4) 0.034 Uani 1 1 d . U . . . O149 O 0.4023(5) 1.0683(2) 0.7035(4) 0.039 Uani 1 1 d . U . . . O150 O 0.3962(5) 1.00443(19) 0.6623(4) 0.034 Uani 1 1 d . U . . . O151 O 0.6159(5) 1.04512(18) 0.7237(4) 0.034 Uani 1 1 d . U . . . O152 O 0.7080(5) 0.9975(2) 0.6632(4) 0.041 Uani 1 1 d . U . . . O153 O 0.8546(6) 1.1555(2) 0.1933(4) 0.044 Uani 1 1 d . U . . . O154 O 0.8519(6) 1.1102(2) 0.2832(4) 0.046 Uani 1 1 d . U . . . O155 O 0.9770(5) 1.11803(18) 0.3756(4) 0.034 Uani 1 1 d . U . . . O156 O 1.1608(12) 1.1023(5) 0.3017(10) 0.053 Uani 0.5 1 d . U P E 1 O157 O 1.0703(5) 1.1520(2) 0.2481(4) 0.042 Uani 1 1 d . U . . . O158 O 0.9746(5) 1.19254(17) 0.2513(3) 0.031 Uani 1 1 d . U . . . O159 O 0.8426(5) 1.07850(18) 0.3880(4) 0.036 Uani 1 1 d . U . . . O160 O 0.8250(5) 1.0926(2) 0.5077(4) 0.037 Uani 1 1 d . U . . . O161 O 1.0558(5) 1.08875(19) 0.4433(4) 0.036 Uani 1 1 d . U . . . O162 O 1.1333(5) 1.0770(2) 0.5582(5) 0.046 Uani 1 1 d . U . . . O163 O 0.9535(4) 1.12826(17) 0.5602(4) 0.031 Uani 1 1 d . U . . . O164 O 0.8203(5) 1.11794(19) 0.6261(4) 0.038 Uani 1 1 d . U . . . O165 O 0.8100(4) 1.18288(18) 0.6610(4) 0.030 Uani 1 1 d . U . . . O166 O 1.0344(5) 1.14067(19) 0.6422(4) 0.036 Uani 1 1 d . U . . . O167 O 0.9412(5) 1.21683(18) 0.6164(3) 0.029 Uani 1 1 d . U . . . O168 O 1.1748(6) 1.1776(3) 0.6208(5) 0.059 Uani 1 1 d . U . . . O169 O 0.8529(4) 1.29144(17) 0.2239(3) 0.028 Uani 1 1 d . U . . . O170 O 0.8543(4) 1.22698(18) 0.1838(3) 0.029 Uani 1 1 d . U . . . O171 O 1.0666(4) 1.26933(18) 0.2506(3) 0.030 Uani 1 1 d . U . . . O172 O 1.2096(8) 1.2375(4) 0.2843(7) 0.081 Uani 1 1 d . U . . . O173 O 0.9697(4) 1.28299(17) 0.3163(3) 0.025 Uani 1 1 d . U . . . O174 O 0.8289(4) 1.33755(18) 0.4596(3) 0.028 Uani 1 1 d . U . . . O175 O 0.8362(4) 1.31866(19) 0.3396(3) 0.028 Uani 1 1 d . U . . . O176 O 1.0477(5) 1.32498(18) 0.4481(3) 0.030 Uani 1 1 d . U . . . O177 O 1.1977(7) 1.3033(3) 0.4186(5) 0.063 Uani 1 1 d . U . . . O178 O 0.9539(4) 1.29567(17) 0.4965(3) 0.026 Uani 1 1 d . U . . . O179 O 0.8099(5) 1.29675(19) 0.5599(3) 0.033 Uani 1 1 d . U . . . O180 O 0.8033(5) 1.24955(18) 0.6451(3) 0.032 Uani 1 1 d . U . . . O181 O 1.0249(5) 1.26056(19) 0.6363(3) 0.033 Uani 1 1 d . U . . . O182 O 1.1722(6) 1.2606(3) 0.5826(5) 0.056 Uani 1 1 d . U . . . O183 O 0.6914(4) 1.24678(17) 0.1957(3) 0.028 Uani 1 1 d . U . . . O184 O 0.6939(5) 1.17961(19) 0.1698(4) 0.035 Uani 1 1 d . U . . . O185 O 0.5644(5) 1.16448(19) 0.2322(4) 0.036 Uani 1 1 d . U . . . O186 O 0.4764(5) 1.19575(19) 0.1736(4) 0.033 Uani 1 1 d . U . . . O187 O 0.3331(6) 1.2128(2) 0.2257(5) 0.057 Uani 1 1 d . U . . . O188 O 0.5569(4) 1.26338(16) 0.2550(3) 0.023 Uani 1 1 d . U . . . O189 O 0.3774(11) 1.1186(5) 0.2075(9) 0.047 Uani 0.5 1 d . U P F 1 O190 O 0.4763(6) 1.0942(2) 0.2915(5) 0.051 Uani 1 1 d . U . . . O191 O 0.5639(5) 1.0984(2) 0.3750(4) 0.045 Uani 1 1 d . U . . . O192 O 0.6939(6) 1.0746(2) 0.3173(5) 0.046 Uani 1 1 d . U . . . O193 O 0.6977(6) 1.1235(3) 0.2327(5) 0.055 Uani 1 1 d . U . . . O194 O 0.3714(6) 1.3397(2) 0.3514(4) 0.049 Uani 1 1 d . U . . . O195 O 0.4651(4) 1.30395(18) 0.2676(3) 0.028 Uani 1 1 d . U . . . O196 O 0.6871(4) 1.30635(17) 0.2523(3) 0.024 Uani 1 1 d . U . . . O197 O 0.6759(4) 1.32221(17) 0.3728(3) 0.025 Uani 1 1 d . U . . . O198 O 0.5337(4) 1.29702(16) 0.4236(3) 0.023 Uani 1 1 d . U . . . O199 O 0.3473(6) 1.2775(2) 0.5886(4) 0.045 Uani 1 1 d . U . . . O200 O 0.4408(4) 1.30485(17) 0.4941(3) 0.027 Uani 1 1 d . U . . . O201 O 0.6598(4) 1.32208(17) 0.4922(3) 0.026 Uani 1 1 d . U . . . O202 O 0.6513(5) 1.2811(2) 0.5926(4) 0.036 Uani 1 1 d . U . . . O203 O 0.5269(5) 1.23586(17) 0.5678(3) 0.029 Uani 1 1 d . U . . . O204 O 0.3514(6) 1.1400(3) 0.6035(5) 0.055 Uani 1 1 d . U . . . O205 O 0.4341(4) 1.20201(18) 0.6075(3) 0.030 Uani 1 1 d . U . . . O206 O 0.6444(5) 1.22170(19) 0.6583(4) 0.032 Uani 1 1 d . U . . . O207 O 0.6586(5) 1.15766(18) 0.6261(4) 0.034 Uani 1 1 d . U . . . O208 O 0.5398(5) 1.13622(18) 0.5418(4) 0.034 Uani 1 1 d . U . . . O209 O 0.3209(7) 1.1079(3) 0.4312(6) 0.070 Uani 1 1 d . U . . . O210 O 0.4545(5) 1.0959(2) 0.5096(5) 0.044 Uani 1 1 d . U . . . O211 O 0.6642(5) 1.0948(2) 0.5746(4) 0.040 Uani 1 1 d . U . . . O212 O 0.6816(5) 1.0717(2) 0.4550(4) 0.043 Uani 1 1 d . U . . . O213 O 1.0970(14) 1.5575(6) -0.0837(12) 0.069 Uani 0.5 1 d . U P A 1 O214 O 1.1381(12) 1.3821(5) 0.0877(9) 0.053 Uani 0.5 1 d . U P B 1 O215 O 0.7440(11) 0.8974(5) 0.9554(9) 0.049 Uani 0.5 1 d . U P D 1 O216 O 1.2045(14) 1.1504(6) 0.3108(12) 0.070 Uani 0.5 1 d . U P E 2 O217 O 0.3368(14) 1.1292(6) 0.2760(12) 0.067 Uani 0.5 1 d . U P F 2 O218 O 1.1238(12) 1.4081(5) 0.2710(10) 0.056 Uani 0.5 1 d . U P C 1 O2W O 0.8823(9) 0.9611(4) 0.5635(7) 0.087 Uani 1 1 d . U . . . O3W O 0.2143(5) 1.1624(2) 1.0073(5) 0.045 Uani 1 1 d . U . . . O4W O 0.2128(6) 1.1770(2) 0.7930(5) 0.051 Uani 1 1 d . U . . . O5W O 0.1989(6) 1.2539(2) 0.7552(5) 0.052 Uani 1 1 d . U . . . O6W O 0.2943(6) 1.2147(2) 0.6682(4) 0.049 Uani 1 1 d . U . . . O7W O 0.7179(5) 1.30680(17) 0.9985(3) 0.029 Uani 1 1 d . U . . . O8W O 0.7205(5) 1.23577(19) 0.0553(3) 0.034 Uani 1 1 d . U . . . O11W O 0.7164(5) 1.3796(2) 0.5306(4) 0.036 Uani 1 1 d . U . . . O12W O 0.7059(5) 1.3187(2) 0.8586(4) 0.038 Uani 1 1 d . U . . . O13W O 0.7311(5) 1.2891(2) 0.7213(4) 0.041 Uani 1 1 d . U . . . O14W O 0.6317(6) 1.3519(2) 0.7656(4) 0.049 Uani 1 1 d . U . . . O15W O 0.7197(6) 1.3499(2) 0.6377(4) 0.048 Uani 1 1 d . U . . . O16W O 1.2594(5) 1.2987(2) 1.0031(4) 0.037 Uani 1 1 d . U . . . O17W O 0.7026(5) 1.4587(2) 0.4678(4) 0.042 Uani 1 1 d . U . . . O18W O 0.8453(7) 1.3364(3) 0.7587(5) 0.064 Uani 1 1 d . U . . . O19W O 0.6641(7) 1.4476(3) 0.7667(5) 0.059 Uani 1 1 d . U . . . O20W O 0.8561(8) 0.9923(3) 0.1712(6) 0.078 Uani 1 1 d . U . . . O21W O 0.3188(7) 1.3446(3) 0.7661(5) 0.057 Uani 1 1 d . U . . . O22W O 0.2515(7) 1.3947(3) 0.3711(6) 0.070 Uani 1 1 d . U . . . O25W O 0.7942(6) 1.1788(2) 0.7882(4) 0.048 Uani 1 1 d . U . . . O26W O 0.7605(6) 1.0880(3) 0.7198(5) 0.055 Uani 1 1 d . U . . . P1 P 0.36222(14) 1.24397(6) 0.90101(11) 0.021 Uani 1 1 d . . . . . P2 P 0.59114(15) 1.25342(5) 0.90602(11) 0.019 Uani 1 1 d . . . . . P3 P 0.86563(14) 1.23511(6) 0.94165(11) 0.019 Uani 1 1 d . . . . . P4 P 1.09262(15) 1.24723(6) 0.94985(11) 0.021 Uani 1 1 d . . . . . P5 P 0.83779(16) 1.44852(7) 0.61211(13) 0.028 Uani 1 1 d . . . . . P6 P 1.06758(16) 1.44746(6) 0.60372(12) 0.025 Uani 1 1 d . . . . . P7 P 0.34530(16) 1.43556(6) 0.58355(13) 0.027 Uani 1 1 d . . . . . P8 P 0.57032(17) 1.42579(7) 0.61426(14) 0.034 Uani 1 1 d . . . . . O1WB O 0.3019(9) 1.0180(4) 0.3535(9) 0.097 Uani 1 1 d . U . G 2 O1WA O 0.2771(8) 1.0095(3) 0.4392(7) 0.087 Uani 1 1 d . U . H 1 O23W O 0.6918(5) 1.13714(19) 0.9907(4) 0.036 Uani 1 1 d . U . . . K5 K 0.2981(6) 1.5149(2) 0.5592(4) 0.076 Uani 0.5 1 d . U P . . K19 K 0.7559(8) 1.1737(3) 0.0585(6) 0.054 Uani 0.25 1 d . U P . . O24W O 0.7195(8) 0.7158(3) 0.9391(7) 0.080 Uani 1 1 d . U . . . Na4 Na 0.8137(8) 1.1143(4) 0.9613(9) 0.088 Uani 0.5 1 d . U P . . O10W O 0.8597(9) 1.1168(3) 1.0704(6) 0.078 Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.033 0.036 0.050 -0.003 0.003 -0.003 C2 0.031 0.034 0.051 -0.002 0.008 -0.005 C3 0.028 0.029 0.048 -0.005 0.008 -0.002 C4 0.028 0.031 0.050 -0.007 0.006 -0.001 C5 0.027 0.028 0.041 -0.003 0.010 -0.005 C6 0.024 0.032 0.041 -0.004 0.008 -0.002 C7 0.030 0.035 0.047 -0.007 0.004 -0.002 C8 0.025 0.024 0.030 -0.003 0.008 -0.002 C9 0.023 0.027 0.033 0.000 0.004 -0.005 C10 0.024 0.027 0.037 -0.004 0.005 -0.003 C11 0.024 0.026 0.032 0.002 0.005 -0.005 C12 0.018 0.024 0.029 0.003 0.005 -0.002 C13 0.017 0.023 0.027 0.001 0.006 0.003 C14 0.019 0.027 0.024 0.002 0.007 0.000 C15 0.024 0.031 0.039 0.004 0.003 -0.003 C16 0.019 0.023 0.028 0.005 0.003 -0.003 C17 0.020 0.039 0.033 -0.002 0.002 0.001 C18 0.020 0.033 0.025 -0.001 0.002 0.003 C19 0.022 0.026 0.023 0.003 0.001 0.002 C20 0.017 0.028 0.022 0.002 0.001 0.003 C21 0.017 0.027 0.020 0.002 0.002 0.002 C22 0.016 0.027 0.027 0.004 0.004 0.003 C23 0.018 0.029 0.025 -0.003 0.001 0.001 C24 0.019 0.030 0.025 -0.003 0.001 -0.001 C25 0.022 0.033 0.033 -0.005 0.003 0.003 C26 0.026 0.036 0.039 -0.005 0.003 0.003 C27 0.020 0.033 0.035 -0.003 0.001 -0.001 C28 0.022 0.034 0.038 -0.005 0.000 0.003 C29 0.029 0.038 0.046 -0.004 0.003 0.002 C30 0.032 0.037 0.048 -0.003 0.009 -0.001 C31 0.036 0.039 0.053 -0.003 0.005 0.003 C32 0.033 0.039 0.055 0.000 0.006 -0.004 C33 0.038 0.048 0.061 0.004 0.005 0.000 C34 0.024 0.032 0.041 -0.001 0.001 0.005 C35 0.024 0.034 0.041 0.000 0.002 0.005 C36 0.027 0.033 0.044 -0.010 0.002 0.003 C37 0.029 0.041 0.043 -0.003 -0.002 0.000 C38 0.024 0.034 0.036 -0.003 -0.003 0.003 C39 0.033 0.050 0.051 -0.002 -0.002 0.005 C40 0.024 0.033 0.038 0.002 -0.003 -0.001 C41 0.023 0.029 0.033 0.004 -0.003 -0.002 C42 0.023 0.029 0.034 0.001 0.000 0.001 C43 0.024 0.025 0.034 0.001 -0.002 0.002 C44 0.025 0.030 0.037 -0.002 -0.002 0.000 C45 0.023 0.025 0.038 0.001 -0.006 -0.002 C46 0.023 0.028 0.036 0.000 0.003 -0.003 C47 0.020 0.024 0.042 0.000 0.000 -0.005 C48 0.020 0.025 0.045 0.001 0.003 -0.004 C49 0.022 0.024 0.037 0.001 0.001 0.001 C50 0.021 0.027 0.047 0.004 0.003 -0.005 C51 0.027 0.040 0.046 -0.004 -0.001 0.000 C52 0.028 0.033 0.045 -0.006 0.009 0.003 C53 0.030 0.032 0.048 -0.007 0.009 -0.002 C54 0.035 0.037 0.052 -0.004 0.009 0.000 C55 0.037 0.035 0.054 -0.003 0.016 0.002 C56 0.033 0.040 0.052 -0.003 0.011 0.000 C57 0.036 0.048 0.054 0.000 0.005 -0.002 C58 0.027 0.029 0.043 0.000 0.006 -0.001 C59 0.026 0.022 0.040 0.000 0.008 0.001 C60 0.028 0.023 0.038 0.002 0.009 0.001 C61 0.026 0.023 0.040 0.001 0.005 0.000 C62 0.029 0.024 0.031 -0.002 0.008 0.002 C63 0.027 0.023 0.033 -0.001 -0.001 -0.001 C64 0.029 0.029 0.043 0.000 -0.001 -0.001 C65 0.026 0.021 0.033 -0.001 0.002 -0.002 C66 0.027 0.020 0.037 -0.002 -0.004 -0.003 C67 0.025 0.022 0.037 -0.006 0.003 0.002 C68 0.029 0.022 0.034 -0.003 -0.003 -0.002 C69 0.031 0.037 0.051 -0.005 0.006 -0.002 C70 0.036 0.046 0.058 -0.009 0.006 -0.007 C71 0.028 0.039 0.059 0.006 0.001 -0.004 C72 0.025 0.027 0.051 0.002 0.000 -0.005 C73 0.021 0.024 0.048 0.000 0.003 -0.007 C74 0.022 0.029 0.051 0.003 0.001 -0.002 C75 0.022 0.027 0.053 0.003 0.002 -0.006 C76 0.026 0.029 0.055 0.004 0.003 -0.003 C77 0.030 0.030 0.055 0.003 0.006 -0.007 C78 0.031 0.032 0.057 -0.003 0.010 -0.001 C79 0.032 0.033 0.053 -0.006 0.008 -0.005 C80 0.029 0.028 0.057 -0.002 0.003 -0.002 C81 0.029 0.033 0.059 -0.002 0.009 0.000 C82 0.037 0.046 0.069 -0.002 0.009 -0.002 C83 0.026 0.032 0.030 -0.003 0.006 0.003 C84 0.020 0.027 0.029 0.005 0.002 -0.002 C85 0.020 0.034 0.027 0.006 0.007 0.004 C86 0.028 0.035 0.032 0.004 0.006 0.002 C87 0.024 0.031 0.033 0.001 0.008 0.005 C88 0.030 0.035 0.040 0.003 0.010 0.007 C89 0.032 0.034 0.038 0.002 0.008 0.003 C90 0.026 0.029 0.028 -0.004 0.005 -0.003 C91 0.023 0.028 0.025 -0.002 0.001 -0.001 C92 0.025 0.033 0.024 -0.001 0.006 -0.003 C93 0.027 0.032 0.029 0.001 0.004 -0.001 C94 0.029 0.041 0.038 0.006 0.002 0.000 C95 0.027 0.030 0.027 0.001 0.004 -0.004 C96 0.024 0.032 0.043 0.004 -0.001 0.008 C97 0.027 0.031 0.040 0.005 -0.002 0.001 C98 0.022 0.032 0.039 0.001 0.000 0.002 C99 0.030 0.040 0.046 -0.004 -0.002 0.004 C100 0.023 0.031 0.033 -0.001 0.004 0.002 C101 0.025 0.033 0.035 0.004 0.003 0.001 C102 0.026 0.027 0.041 0.001 0.003 -0.001 C103 0.025 0.024 0.043 0.002 0.004 -0.001 C104 0.031 0.029 0.038 0.000 0.000 -0.004 C105 0.042 0.044 0.048 -0.005 -0.005 -0.004 C106 0.028 0.029 0.035 0.003 0.000 -0.003 C107 0.029 0.024 0.032 0.001 0.002 -0.006 C108 0.031 0.023 0.036 0.001 -0.002 -0.003 C109 0.020 0.030 0.028 -0.001 0.004 0.001 C110 0.025 0.045 0.037 -0.001 0.005 0.002 C111 0.020 0.033 0.025 0.004 0.004 -0.001 C112 0.025 0.029 0.028 -0.001 0.004 0.000 C113 0.022 0.026 0.025 0.000 0.010 0.002 C114 0.020 0.028 0.025 0.006 0.003 0.002 C115 0.026 0.033 0.042 0.003 0.011 0.003 C116 0.030 0.031 0.044 0.008 0.010 0.009 C117 0.024 0.030 0.047 0.001 0.003 0.003 C118 0.021 0.028 0.042 0.003 0.005 0.005 C119 0.025 0.027 0.045 0.002 0.004 0.002 C120 0.020 0.038 0.051 0.001 -0.003 0.007 C121 0.029 0.037 0.045 0.006 0.006 0.001 C122 0.030 0.040 0.047 0.000 0.003 0.003 C123 0.028 0.031 0.050 -0.004 0.009 -0.004 C124 0.035 0.027 0.043 -0.001 0.001 -0.006 C125 0.031 0.029 0.040 0.003 -0.004 -0.004 C126 0.033 0.030 0.042 0.001 -0.001 -0.007 C127 0.036 0.038 0.055 0.002 0.003 -0.003 C128 0.030 0.028 0.041 0.000 -0.002 -0.006 C129 0.030 0.029 0.036 0.003 0.000 -0.008 C130 0.032 0.025 0.040 -0.001 -0.001 -0.003 C131 0.027 0.030 0.049 0.000 0.007 0.000 C132 0.030 0.030 0.048 0.003 0.005 -0.003 C133 0.028 0.027 0.049 0.000 0.004 -0.001 C134 0.036 0.039 0.063 0.006 0.003 -0.003 C135 0.033 0.030 0.051 0.005 0.004 -0.003 C136 0.031 0.033 0.047 -0.001 0.003 -0.003 C137 0.027 0.026 0.049 0.002 0.005 0.000 C138 0.027 0.038 0.051 -0.004 0.003 0.005 C139 0.027 0.029 0.049 -0.002 0.005 -0.004 C140 0.034 0.048 0.056 0.009 0.004 0.003 C141 0.025 0.028 0.044 0.000 0.007 0.008 C142 0.027 0.032 0.046 0.005 0.007 0.005 C143 0.034 0.031 0.046 -0.002 -0.001 -0.006 C144 0.025 0.025 0.045 -0.002 0.004 0.001 K1 0.025 0.032 0.028 -0.001 0.006 0.000 K2 0.022 0.043 0.034 -0.002 0.004 -0.009 K3 0.047 0.066 0.050 -0.007 0.003 0.000 K4 0.051 0.040 0.078 0.008 0.010 0.001 K6 0.025 0.048 0.031 0.009 0.001 0.001 K7 0.049 0.097 0.129 -0.048 0.005 -0.004 K8 0.022 0.055 0.033 -0.007 0.002 0.007 K9 0.028 0.059 0.038 0.015 -0.009 -0.009 K10 0.038 0.060 0.068 0.018 -0.013 -0.010 K12 0.034 0.065 0.077 0.024 0.019 0.000 K13 0.031 0.056 0.103 -0.010 0.017 0.003 K14 0.058 0.059 0.060 -0.004 0.003 0.002 K15 0.014 0.048 0.029 0.017 0.005 0.005 K16 0.025 0.022 0.044 0.010 -0.016 -0.007 K17 0.021 0.031 0.060 0.002 0.007 0.006 K18 0.085 0.087 0.085 -0.001 0.008 0.001 O9W 0.041 0.094 0.085 0.025 -0.028 0.002 K20 0.056 0.052 0.048 0.008 0.001 -0.008 K21 0.037 0.039 0.124 0.030 0.022 0.008 K22 0.017 0.044 0.063 0.001 -0.001 -0.007 K11 0.054 0.052 0.052 0.000 0.004 -0.001 Mo1 0.043 0.058 0.025 -0.006 0.000 0.000 Mo2 0.048 0.038 0.045 -0.021 -0.002 0.005 Mo3 0.034 0.018 0.041 0.001 -0.004 -0.004 Mo4 0.022 0.021 0.022 0.000 0.001 0.000 Mo5 0.025 0.026 0.031 0.007 -0.003 -0.004 Mo6 0.022 0.034 0.018 -0.003 0.004 0.006 Mo7 0.028 0.025 0.027 0.004 0.009 0.007 Mo8 0.022 0.029 0.015 0.002 0.003 0.004 Mo9 0.024 0.024 0.024 0.000 0.002 0.001 Mo10 0.027 0.036 0.020 0.008 0.004 0.010 Mo11 0.025 0.024 0.021 -0.001 0.001 0.002 Mo12 0.023 0.023 0.024 0.000 0.001 0.000 Mo13 0.021 0.022 0.021 0.000 0.001 0.000 Mo14 0.024 0.021 0.027 -0.004 0.003 0.001 Mo15 0.026 0.025 0.026 0.000 0.001 0.000 Mo16 0.077 0.061 0.025 -0.016 -0.001 0.032 Mo17 0.047 0.040 0.098 -0.035 -0.010 0.014 Mo18 0.025 0.025 0.099 0.014 0.019 0.005 Mo19 0.021 0.033 0.025 0.008 0.005 0.004 Mo20 0.029 0.026 0.021 0.004 0.009 0.007 Na1 0.031 0.027 0.036 -0.007 -0.003 0.004 Na2 0.041 0.068 0.076 -0.002 -0.005 0.000 Na3 0.024 0.027 0.025 0.002 0.002 0.001 O1 0.038 0.030 0.043 0.002 0.002 0.002 O2 0.036 0.030 0.033 -0.003 0.006 0.010 O3 0.027 0.028 0.025 -0.002 -0.002 0.002 O4 0.024 0.029 0.023 0.001 0.003 0.005 O5 0.024 0.043 0.025 -0.005 0.003 0.004 O6 0.025 0.030 0.026 -0.002 0.005 0.004 O7 0.023 0.032 0.024 0.001 0.007 0.005 O8 0.029 0.027 0.031 -0.002 0.001 0.000 O9 0.026 0.037 0.041 -0.002 0.002 -0.001 O10 0.027 0.032 0.037 0.000 0.004 -0.006 O11 0.031 0.036 0.038 -0.006 -0.001 0.000 O12 0.038 0.041 0.037 0.005 0.014 0.010 O13 0.027 0.036 0.038 0.002 0.006 0.005 O14 0.030 0.039 0.052 0.006 0.005 0.006 O15 0.029 0.033 0.046 0.004 0.005 0.002 O16 0.034 0.036 0.045 -0.007 0.006 0.006 O17 0.038 0.036 0.034 0.006 0.007 0.008 O18 0.033 0.035 0.045 0.004 0.014 0.004 O19 0.031 0.038 0.038 -0.007 0.004 0.007 O20 0.027 0.033 0.034 0.002 0.005 0.006 O21 0.029 0.047 0.041 0.006 0.006 0.004 O22 0.029 0.038 0.031 0.007 0.006 0.001 O23 0.027 0.037 0.039 -0.003 0.001 0.006 O24 0.028 0.036 0.053 0.009 0.009 0.004 O25 0.038 0.040 0.079 0.005 0.010 0.001 O26 0.032 0.038 0.055 -0.005 0.002 0.003 O27 0.033 0.039 0.064 -0.001 0.009 0.009 O28 0.040 0.030 0.053 -0.003 -0.004 0.001 O29 0.047 0.027 0.048 0.005 0.000 -0.014 O30 0.032 0.030 0.034 -0.005 0.004 0.001 O31 0.025 0.030 0.035 -0.001 0.001 -0.002 O32 0.034 0.036 0.030 -0.011 0.008 0.001 O33 0.032 0.022 0.035 0.001 -0.001 -0.005 O34 0.030 0.028 0.027 -0.001 -0.002 -0.008 O35 0.037 0.043 0.046 -0.006 0.004 0.003 O36 0.042 0.047 0.039 -0.009 0.002 0.005 O37 0.054 0.064 0.038 -0.007 -0.008 0.004 O38 0.051 0.054 0.043 0.000 0.006 -0.003 O39 0.033 0.040 0.036 -0.002 0.004 -0.003 O40 0.032 0.042 0.034 0.004 -0.002 0.001 O41 0.037 0.043 0.040 0.011 -0.005 -0.006 O42 0.033 0.038 0.041 0.001 -0.004 0.001 O43 0.031 0.028 0.034 0.003 -0.003 -0.005 O44 0.040 0.041 0.036 0.005 0.002 0.013 O45 0.034 0.032 0.039 0.000 0.008 0.000 O46 0.030 0.032 0.024 -0.003 0.006 0.005 O47 0.026 0.034 0.025 0.004 0.007 0.005 O48 0.029 0.037 0.024 0.002 0.002 0.002 O49 0.029 0.038 0.022 0.005 0.000 0.006 O50 0.024 0.028 0.023 0.002 0.004 0.004 O51 0.027 0.030 0.025 0.003 0.004 0.008 O52 0.025 0.029 0.030 0.000 0.004 0.004 O53 0.025 0.030 0.021 0.004 0.005 0.006 O54 0.029 0.038 0.037 0.004 0.003 0.001 O55 0.035 0.040 0.037 0.008 0.009 0.002 O56 0.026 0.031 0.033 0.003 0.009 0.002 O57 0.028 0.031 0.029 0.002 0.002 0.001 O58 0.025 0.030 0.031 0.001 0.005 0.000 O59 0.025 0.028 0.031 0.000 0.001 0.002 O60 0.024 0.026 0.027 0.002 0.003 -0.001 O61 0.035 0.031 0.041 0.002 -0.003 -0.001 O62 0.032 0.030 0.031 -0.003 -0.004 0.001 O63 0.026 0.027 0.035 -0.001 0.003 -0.004 O64 0.031 0.039 0.041 -0.003 0.002 -0.002 O65 0.026 0.032 0.031 -0.001 0.006 0.000 O66 0.023 0.031 0.029 0.002 0.003 0.002 O67 0.034 0.028 0.033 0.001 -0.004 0.001 O68 0.036 0.034 0.042 0.004 0.004 0.009 O69 0.030 0.031 0.040 0.001 0.002 0.000 O70 0.032 0.033 0.034 0.003 0.003 -0.001 O71 0.028 0.034 0.039 -0.002 0.005 -0.004 O72 0.027 0.025 0.030 0.000 0.002 0.002 O73 0.030 0.033 0.042 -0.003 0.003 0.004 O74 0.030 0.030 0.033 0.004 0.002 0.007 O75 0.037 0.040 0.037 0.012 0.007 0.001 O76 0.036 0.049 0.022 0.002 0.003 0.013 O77 0.032 0.033 0.034 -0.001 -0.006 0.002 O78 0.030 0.044 0.037 -0.002 0.010 -0.004 O79 0.037 0.031 0.046 -0.007 -0.004 -0.002 O80 0.029 0.036 0.024 0.005 0.005 0.007 O81 0.028 0.037 0.024 -0.003 0.007 0.007 O82 0.029 0.040 0.029 -0.010 0.001 0.003 O83 0.052 0.045 0.055 -0.019 0.003 0.011 O84 0.037 0.031 0.040 0.004 0.005 -0.002 O85 0.041 0.046 0.072 0.017 0.012 0.006 O86 0.035 0.042 0.046 -0.004 -0.001 0.007 O87 0.078 0.068 0.046 -0.011 -0.008 0.017 O88 0.081 0.066 0.046 -0.009 0.024 0.025 O89 0.052 0.051 0.052 -0.015 -0.005 0.010 O90 0.065 0.053 0.076 -0.029 -0.003 0.021 O91 0.057 0.058 0.099 -0.032 -0.012 0.008 O92 0.050 0.048 0.054 -0.023 -0.001 0.000 O93 0.027 0.036 0.064 0.000 0.007 -0.005 O94 0.028 0.034 0.059 0.016 -0.004 0.003 O95 0.027 0.024 0.061 0.005 -0.001 -0.003 O96 0.030 0.065 0.072 0.017 -0.003 0.000 O97 0.024 0.032 0.053 0.006 -0.003 -0.004 O98 0.025 0.027 0.043 0.005 -0.006 -0.004 O99 0.030 0.034 0.055 -0.001 0.007 0.005 O100 0.032 0.033 0.061 -0.013 0.004 0.004 O101 0.027 0.032 0.071 -0.002 0.004 -0.004 O102 0.039 0.041 0.075 -0.005 0.010 -0.004 O103 0.041 0.034 0.064 -0.006 0.017 -0.005 O104 0.047 0.038 0.072 -0.001 0.018 0.005 O105 0.035 0.037 0.062 -0.004 0.004 0.001 O106 0.032 0.036 0.045 -0.011 0.009 -0.002 O107 0.043 0.042 0.065 -0.005 0.026 0.000 O108 0.050 0.067 0.080 0.001 0.008 0.026 O109 0.026 0.029 0.037 -0.005 -0.006 -0.002 O110 0.025 0.032 0.034 0.001 -0.003 -0.004 O111 0.027 0.031 0.036 -0.002 -0.004 0.000 O112 0.036 0.047 0.048 -0.014 -0.009 0.000 O113 0.033 0.047 0.040 -0.006 0.003 0.006 O114 0.029 0.037 0.027 0.002 0.000 -0.001 O115 0.022 0.036 0.031 0.001 0.002 -0.006 O116 0.029 0.034 0.036 -0.004 -0.008 0.001 O117 0.035 0.035 0.035 -0.001 -0.011 0.004 O118 0.031 0.026 0.029 0.003 -0.003 0.000 O119 0.032 0.029 0.030 0.005 0.000 -0.011 O120 0.025 0.027 0.053 -0.001 0.002 -0.001 O121 0.026 0.030 0.036 0.002 0.000 -0.004 O122 0.032 0.028 0.049 -0.003 0.003 -0.007 O123 0.035 0.030 0.030 0.003 -0.006 0.006 O124 0.034 0.018 0.052 0.007 -0.008 -0.006 O125 0.033 0.027 0.030 0.001 0.002 0.000 O126 0.061 0.047 0.061 -0.013 -0.008 0.018 O127 0.025 0.034 0.030 -0.001 0.004 0.006 O128 0.032 0.020 0.032 -0.002 0.008 0.000 O129 0.035 0.029 0.033 -0.001 -0.004 -0.007 O130 0.032 0.040 0.031 0.002 -0.002 -0.012 O131 0.033 0.031 0.035 0.001 -0.006 -0.006 O132 0.033 0.037 0.041 0.000 -0.005 0.004 O133 0.042 0.050 0.045 0.007 -0.003 0.000 O134 0.037 0.031 0.048 0.001 0.013 -0.004 O135 0.032 0.027 0.042 0.006 -0.003 -0.011 O136 0.031 0.036 0.037 0.004 -0.005 -0.006 O137 0.056 0.080 0.081 -0.018 0.010 -0.006 O138 0.038 0.026 0.036 0.002 -0.001 -0.003 O139 0.048 0.040 0.046 -0.003 0.005 -0.013 O140 0.031 0.031 0.046 0.004 0.002 0.000 O141 0.041 0.031 0.049 -0.002 0.000 -0.011 O142 0.035 0.023 0.045 -0.002 0.005 -0.005 O143 0.051 0.066 0.148 0.005 -0.001 -0.012 O144 0.032 0.029 0.045 -0.001 0.004 0.000 O145 0.030 0.041 0.055 -0.006 0.000 0.004 O146 0.024 0.026 0.045 -0.004 0.007 -0.005 O147 0.053 0.060 0.077 -0.005 0.003 -0.001 O148 0.032 0.028 0.045 -0.003 0.009 -0.005 O149 0.030 0.032 0.056 -0.004 -0.002 0.002 O150 0.025 0.034 0.043 -0.005 -0.002 -0.001 O151 0.029 0.026 0.048 -0.001 0.008 -0.002 O152 0.038 0.038 0.049 0.004 0.016 0.009 O153 0.046 0.046 0.040 -0.002 -0.002 -0.002 O154 0.042 0.040 0.057 0.011 0.005 -0.009 O155 0.026 0.028 0.049 0.006 0.011 0.006 O156 0.035 0.054 0.070 0.010 0.004 0.015 O157 0.032 0.044 0.051 0.014 0.015 0.010 O158 0.030 0.026 0.037 0.002 0.012 0.001 O159 0.029 0.029 0.051 -0.003 0.003 0.003 O160 0.023 0.037 0.051 0.001 0.006 -0.004 O161 0.022 0.033 0.052 0.009 0.006 0.007 O162 0.032 0.041 0.065 0.007 -0.006 0.004 O163 0.023 0.026 0.042 0.000 0.000 0.006 O164 0.029 0.031 0.053 0.007 0.002 -0.001 O165 0.018 0.029 0.043 -0.001 0.003 0.004 O166 0.024 0.030 0.053 -0.001 -0.003 0.007 O167 0.026 0.030 0.031 0.002 -0.002 0.001 O168 0.026 0.062 0.089 -0.021 0.001 0.004 O169 0.023 0.032 0.027 -0.001 0.002 0.006 O170 0.020 0.035 0.031 -0.011 0.000 -0.004 O171 0.025 0.034 0.033 0.000 0.005 0.001 O172 0.051 0.096 0.098 -0.016 0.006 0.009 O173 0.022 0.029 0.025 -0.001 0.004 -0.005 O174 0.025 0.031 0.030 -0.001 0.006 0.003 O175 0.022 0.043 0.020 0.011 0.001 0.002 O176 0.028 0.036 0.025 -0.004 0.003 -0.007 O177 0.052 0.076 0.059 -0.001 -0.007 0.001 O178 0.028 0.027 0.023 0.001 -0.002 -0.004 O179 0.028 0.039 0.032 0.002 0.007 0.008 O180 0.032 0.032 0.035 0.006 0.010 0.004 O181 0.030 0.041 0.028 0.006 0.000 -0.002 O182 0.043 0.064 0.059 0.004 -0.007 0.001 O183 0.024 0.029 0.031 -0.002 0.004 0.001 O184 0.033 0.035 0.038 -0.003 0.009 0.006 O185 0.031 0.031 0.048 0.001 0.005 -0.005 O186 0.024 0.034 0.041 -0.008 0.002 -0.002 O187 0.032 0.054 0.086 -0.013 0.016 -0.004 O188 0.022 0.025 0.023 0.004 0.003 0.004 O189 0.032 0.049 0.062 0.007 0.007 -0.005 O190 0.036 0.042 0.076 0.004 0.003 -0.005 O191 0.033 0.038 0.063 -0.002 0.008 -0.005 O192 0.039 0.036 0.063 0.007 0.004 0.004 O193 0.039 0.061 0.067 0.013 0.024 0.012 O194 0.037 0.058 0.051 -0.004 0.007 0.007 O195 0.022 0.039 0.024 0.001 0.003 0.007 O196 0.019 0.031 0.022 0.000 0.004 -0.002 O197 0.021 0.029 0.023 -0.001 0.001 -0.004 O198 0.019 0.027 0.025 0.001 0.006 0.004 O199 0.041 0.046 0.048 0.003 0.016 0.004 O200 0.021 0.028 0.032 0.004 0.008 0.006 O201 0.021 0.030 0.027 0.002 0.006 0.000 O202 0.032 0.042 0.034 0.012 0.001 -0.003 O203 0.029 0.029 0.031 0.006 0.010 0.007 O204 0.043 0.056 0.068 -0.004 0.011 -0.005 O205 0.023 0.030 0.036 0.001 0.006 0.000 O206 0.027 0.036 0.034 0.006 -0.001 -0.003 O207 0.024 0.029 0.047 0.007 -0.003 0.001 O208 0.023 0.030 0.048 0.000 0.006 0.003 O209 0.046 0.068 0.095 -0.013 -0.003 0.006 O210 0.024 0.039 0.067 -0.005 0.003 -0.005 O211 0.028 0.034 0.058 -0.002 0.004 0.004 O212 0.029 0.039 0.063 -0.013 0.006 0.003 O213 0.051 0.063 0.095 -0.020 0.018 -0.010 O214 0.042 0.062 0.055 -0.008 -0.005 -0.003 O215 0.038 0.059 0.050 -0.010 -0.003 -0.013 O216 0.045 0.075 0.090 0.019 0.007 -0.010 O217 0.051 0.068 0.081 0.004 -0.003 -0.003 O218 0.046 0.057 0.065 -0.020 -0.006 -0.004 O2W 0.083 0.091 0.086 -0.004 0.009 -0.003 O3W 0.027 0.040 0.065 -0.001 -0.016 0.004 O4W 0.046 0.056 0.053 0.003 0.010 -0.006 O5W 0.041 0.059 0.056 -0.002 0.012 -0.002 O6W 0.037 0.054 0.056 -0.006 0.013 -0.004 O7W 0.029 0.028 0.030 0.001 0.001 0.000 O8W 0.033 0.040 0.030 0.011 0.004 0.003 O11W 0.031 0.038 0.039 -0.008 0.006 0.004 O12W 0.039 0.040 0.036 0.003 -0.001 0.004 O13W 0.038 0.043 0.042 0.005 0.009 0.004 O14W 0.053 0.048 0.046 0.000 0.000 0.005 O15W 0.045 0.050 0.050 0.008 0.000 -0.003 O16W 0.031 0.042 0.040 -0.016 0.013 0.006 O17W 0.027 0.054 0.044 0.010 0.002 0.001 O18W 0.065 0.066 0.061 0.005 0.004 -0.004 O19W 0.067 0.062 0.050 -0.004 0.015 0.004 O20W 0.074 0.079 0.083 -0.007 0.006 0.001 O21W 0.056 0.058 0.058 0.006 0.004 0.003 O22W 0.059 0.078 0.069 0.008 -0.013 -0.011 O25W 0.044 0.044 0.055 0.002 -0.004 -0.005 O26W 0.049 0.056 0.061 0.013 0.002 -0.010 P1 0.014 0.026 0.022 -0.001 0.002 0.001 P2 0.018 0.017 0.021 0.000 0.000 0.002 P3 0.015 0.022 0.021 0.002 0.003 0.003 P4 0.017 0.027 0.020 0.002 0.006 0.002 P5 0.019 0.033 0.031 -0.004 0.004 0.003 P6 0.017 0.023 0.034 -0.004 0.000 -0.001 P7 0.017 0.024 0.040 0.004 0.007 0.005 P8 0.022 0.033 0.045 -0.012 -0.007 0.007 O1WB 0.058 0.077 0.154 -0.015 -0.014 -0.008 O1WA 0.060 0.072 0.125 -0.019 -0.016 0.010 O23W 0.033 0.031 0.045 0.002 0.004 -0.004 K5 0.074 0.075 0.079 0.002 0.006 0.000 K19 0.054 0.054 0.055 -0.001 0.002 0.000 O24W 0.054 0.089 0.095 0.015 -0.015 0.019 Na4 0.034 0.074 0.160 -0.050 0.038 -0.008 O10W 0.079 0.073 0.082 0.001 0.001 -0.009 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' K K 0.2009 0.2494 '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 O190 C1 C31 111.0(11) . . ? O190 C1 O191 110.7(11) . . ? O191 C1 C31 106.7(10) . . ? C4 C2 C69 112.1(11) . . ? O191 C2 C4 105.6(10) . . ? O191 C2 C69 109.4(11) . . ? O208 C3 C123 107.4(9) . . ? O208 C3 O210 112.8(10) . . ? O210 C3 C123 106.1(9) . . ? C2 C4 C123 112.3(10) . . ? O212 C4 C2 108.1(10) . . ? O212 C4 C123 109.9(10) . . ? C6 C5 C10 113.2(10) . . ? O208 C5 C6 109.8(10) . . ? O208 C5 C10 106.3(8) . . ? C5 C6 C7 114.2(10) . . ? C5 C6 O205 108.8(9) . . ? O205 C6 C7 106.1(9) . . ? O204 C7 C6 112.8(11) . . ? O203 C8 C9 106.9(8) . . ? O203 C8 O205 112.0(9) . . ? O205 C8 C9 109.0(8) . . ? C8 C9 C10 110.7(9) . . ? O206 C9 C8 111.8(9) . . ? O206 C9 C10 109.8(8) . . ? C9 C10 C5 108.3(9) . . ? O207 C10 C5 110.1(9) . . ? O207 C10 C9 113.1(9) . . ? C16 C11 C12 113.3(9) . . ? O203 C11 C12 109.1(9) . . ? O203 C11 C16 106.6(8) . . ? C11 C12 C15 114.2(9) . . ? O200 C12 C11 110.1(8) . . ? O200 C12 C15 106.5(8) . . ? O198 C13 C14 108.8(8) . . ? O198 C13 O200 110.0(8) . . ? O200 C13 C14 110.5(8) . . ? C13 C14 C16 110.3(8) . . ? O201 C14 C13 110.8(8) . . ? O201 C14 C16 107.0(8) . . ? O199 C15 C12 112.0(9) . . ? C11 C16 C14 111.8(8) . . ? O202 C16 C11 108.4(8) . . ? O202 C16 C14 110.0(8) . . ? O194 C17 C18 113.0(9) . . ? C22 C18 C17 113.1(9) . . ? O195 C18 C17 106.0(8) . . ? O195 C18 C22 110.8(8) . . ? O188 C19 C20 107.0(8) . . ? O188 C19 O195 111.3(8) . . ? O195 C19 C20 109.8(8) . . ? C19 C20 C21 109.2(8) . . ? O196 C20 C19 111.6(8) . . ? O196 C20 C21 111.3(8) . . ? C20 C21 C22 109.6(8) . . ? O197 C21 C20 110.8(8) . . ? O197 C21 C22 111.6(8) . . ? C18 C22 C21 113.8(8) . . ? O198 C22 C18 109.4(8) . . ? O198 C22 C21 106.4(8) . . ? C24 C23 C27 111.2(9) . . ? O188 C23 C24 107.7(8) . . ? O188 C23 C27 110.1(8) . . ? C23 C24 C25 111.0(8) . . ? O183 C24 C23 106.8(8) . . ? O183 C24 C25 112.7(8) . . ? C24 C25 K19 131.0(7) . . ? C26 C25 C24 108.2(9) . . ? C26 C25 K19 120.1(7) . . ? O184 C25 C24 109.4(9) . . ? O184 C25 C26 108.2(9) . . ? O184 C25 K19 49.6(5) . . ? O185 C26 C25 110.0(9) . . ? O185 C26 O186 112.3(9) . . ? O186 C26 C25 110.3(10) . . ? C28 C27 C23 115.0(10) . . ? O186 C27 C23 108.7(8) . . ? O186 C27 C28 106.7(9) . . ? O187 C28 C27 109.9(10) . . ? C30 C29 C32 107.7(11) . . ? O185 C29 C30 108.7(10) . . ? O185 C29 C32 110.4(10) . . ? C31 C30 C29 111.6(11) . . ? O193 C30 C29 106.3(11) . . ? O193 C30 C31 113.5(11) . . ? C30 C31 C1 109.4(11) . . ? O192 C31 C1 110.8(11) . . ? O192 C31 C30 109.5(11) . . ? C29 C32 C33 111.6(11) . . ? O190 C32 C29 109.7(11) . . ? O190 C32 C33 106.1(11) . . ? O189 C33 C32 114.4(16) . . ? O217 C33 C32 112.9(17) . . ? C35 C34 C38 110.0(9) . . ? O110 C34 C35 111.1(10) . . ? O110 C34 C38 111.3(10) . . ? C34 C35 C36 109.5(10) . . ? O109 C35 C34 111.6(9) . . ? O109 C35 C36 108.8(9) . . ? O106 C36 C35 106.5(9) . . ? O113 C36 C35 109.5(10) . . ? O113 C36 O106 112.1(10) . . ? C39 C37 C38 115.0(11) . . ? O113 C37 C38 109.5(10) . . ? O113 C37 C39 109.6(10) . . ? C37 C38 C34 111.6(10) . . ? O111 C38 C34 108.5(9) . . ? O111 C38 C37 109.2(9) . . ? C37 C39 K14 88.9(8) . 1_554 ? O112 C39 C37 111.3(13) . . ? O214 C39 C37 119.2(14) . . ? O214 C39 K14 52.4(10) . 1_554 ? O111 C40 C41 107.1(9) . . ? O111 C40 O116 111.4(9) . . ? O116 C40 C41 109.6(9) . . ? C42 C41 C40 110.4(9) . . ? O114 C41 C40 109.0(9) . . ? O114 C41 C42 112.7(9) . . ? C41 C42 C43 109.5(9) . . ? O115 C42 C41 110.3(9) . . ? O115 C42 C43 109.6(9) . . ? C44 C43 C42 112.3(9) . . ? O118 C43 C42 106.3(8) . . ? O118 C43 C44 108.9(9) . . ? C43 C44 C51 111.2(9) . . ? O116 C44 C43 112.1(9) . . ? O116 C44 C51 107.6(9) . . ? O118 C45 C46 107.5(9) . . ? O118 C45 O121 110.7(9) . . ? O121 C45 C46 109.4(9) . . ? C47 C46 C45 109.1(9) . . ? O119 C46 C45 108.4(9) . . ? O119 C46 C47 109.2(9) . . ? C46 C47 C48 108.5(9) . . ? O120 C47 C46 109.1(9) . . ? O120 C47 C48 108.2(8) . . ? C49 C48 C47 111.9(9) . . ? O98 C48 C47 104.4(9) . . ? O98 C48 C49 110.6(9) . . ? C50 C49 C48 113.9(9) . . ? O121 C49 C48 111.5(9) . . ? O121 C49 C50 107.1(9) . . ? C49 C50 K21 157.3(9) . 2_756 ? O122 C50 C49 111.8(9) . . ? O122 C50 K21 55.3(5) . 2_756 ? O117 C51 C44 115.0(12) . . ? O218 C51 C44 108.2(13) . . ? C56 C52 C53 112.1(10) . . ? O106 C52 C53 104.6(9) . . ? O106 C52 C56 110.2(11) . . ? C54 C53 C52 110.4(10) . . ? O105 C53 C52 107.2(9) . . ? O105 C53 C54 111.5(11) . . ? C53 C54 C55 108.2(11) . . ? C53 C54 K18 134.1(8) . 1_554 ? C55 C54 K18 117.7(9) . 1_554 ? O104 C54 C53 112.3(10) . . ? O104 C54 C55 109.8(10) . . ? O104 C54 K18 52.3(7) . 1_554 ? O103 C55 C54 106.4(10) . . ? O107 C55 C54 110.3(10) . . ? O107 C55 O103 109.9(12) . . ? C52 C56 C57 115.8(11) . . ? O107 C56 C52 112.3(11) . . ? O107 C56 C57 105.3(10) . . ? O108 C57 C56 111.3(12) . . ? O152 C58 C59 114.9(10) . . ? C58 C59 C60 113.1(9) . . ? O151 C59 C58 107.3(9) . . ? O151 C59 C60 109.0(9) . . ? C61 C60 C59 110.6(9) . . ? O128 C60 C59 106.8(9) . . ? O128 C60 C61 104.7(8) . . ? C60 C61 C102 109.4(9) . . ? O150 C61 C60 108.8(9) . . ? O150 C61 C102 109.9(9) . . ? O127 C62 C67 109.7(9) . . ? O128 C62 C67 108.5(8) . . ? O128 C62 O127 112.1(9) . . ? C64 C63 C65 112.4(9) . . ? O127 C63 C64 105.2(9) . . ? O127 C63 C65 111.8(9) . . ? O126 C64 C63 112.5(10) . . ? C66 C65 C63 112.8(9) . . ? O125 C65 C63 109.1(9) . . ? O125 C65 C66 105.0(9) . . ? C65 C66 C67 108.3(9) . . ? O124 C66 C65 108.5(9) . . ? O124 C66 C67 112.3(9) . . ? C62 C67 C66 108.8(9) . . ? O123 C67 C62 111.1(9) . . ? O123 C67 C66 110.6(8) . . ? O125 C68 C108 106.4(9) . . ? O125 C68 O132 112.0(9) . . ? O132 C68 C108 108.3(9) . . ? C70 C69 C2 111.5(11) . . ? O210 C69 C2 110.7(11) . . ? O210 C69 C70 105.0(10) . . ? O209 C70 C69 110.3(11) . . ? O96 C71 C72 111.1(11) . . ? C71 C72 C76 111.6(10) . . ? O97 C72 C71 107.1(10) . . ? O97 C72 C76 110.6(9) . . ? O97 C73 C74 110.3(9) . . ? O98 C73 C74 107.6(9) . . ? O98 C73 O97 112.8(9) . . ? C73 C74 C75 107.7(10) . . ? O93 C74 C73 109.5(10) . . ? O93 C74 C75 110.8(9) . . ? C76 C75 C74 111.5(10) . . ? O94 C75 C74 110.9(10) . . ? O94 C75 C76 106.6(10) . . ? C75 C76 C72 108.2(10) . . ? O95 C76 C72 108.5(9) . . ? O95 C76 C75 107.0(9) . . ? O95 C77 C80 107.2(9) . . ? O95 C77 O101 110.4(10) . . ? O101 C77 C80 108.6(11) . . ? C79 C78 C81 112.0(11) . . ? O103 C78 C79 108.2(10) . . ? O103 C78 C81 108.1(11) . . ? C80 C79 C78 110.2(10) . . ? O100 C79 C78 108.8(11) . . ? O100 C79 C80 109.0(11) . . ? C79 C80 C77 110.1(11) . . ? O99 C80 C77 108.3(10) . . ? O99 C80 C79 111.1(10) . . ? C82 C81 C78 115.3(12) . . ? O101 C81 C78 110.2(10) . . ? O101 C81 C82 105.4(10) . . ? C81 C82 O213 107.6(13) . . ? O102 C82 C81 117.2(15) . . ? C84 C83 C87 111.0(9) . . ? O170 C83 C84 112.5(9) . . ? O170 C83 C87 109.1(9) . . ? C85 C84 C83 110.8(9) . . ? O169 C84 C83 112.1(8) . . ? O169 C84 C85 110.8(9) . . ? O171 C85 C84 109.9(9) . . ? O173 C85 C84 108.4(8) . . ? O173 C85 O171 111.3(8) . . ? C87 C86 C122 109.9(10) . . ? O171 C86 C87 110.1(9) . . ? O171 C86 C122 107.1(9) . . ? C86 C87 C83 112.9(9) . . ? O158 C87 C83 105.1(8) . . ? O158 C87 C86 110.1(9) . . ? O157 C88 C89 108.7(10) . . ? O157 C88 O158 112.4(10) . . ? O158 C88 C89 105.7(9) . . ? C115 C89 C88 111.7(10) . . ? O153 C89 C88 111.9(10) . . ? O153 C89 C115 110.1(9) . . ? C91 C90 C95 110.8(9) . . ? O180 C90 C91 112.3(9) . . ? O180 C90 C95 111.4(9) . . ? C90 C91 C92 112.0(9) . . ? O179 C91 C90 109.8(8) . . ? O179 C91 C92 111.1(9) . . ? C91 C92 C93 110.1(9) . . ? O178 C92 C91 107.0(8) . . ? O178 C92 C93 111.0(9) . . ? C94 C93 C92 112.4(9) . . ? O181 C93 C92 109.3(9) . . ? O181 C93 C94 106.4(9) . . ? O182 C94 C93 108.9(10) . . ? O167 C95 C90 107.6(9) . . ? O167 C95 O181 112.8(9) . . ? O181 C95 C90 110.2(9) . . ? O163 C96 C97 106.6(9) . . ? O163 C96 O166 112.2(10) . . ? O166 C96 C97 109.8(10) . . ? C101 C97 C96 108.9(10) . . ? O164 C97 C96 110.4(10) . . ? O164 C97 C101 109.6(9) . . ? C99 C98 C100 111.8(10) . . ? O166 C98 C99 107.5(9) . . ? O166 C98 C100 111.3(9) . . ? O168 C99 C98 111.5(11) . . ? C101 C100 C98 111.2(9) . . ? O167 C100 C98 108.2(9) . . ? O167 C100 C101 106.1(9) . . ? C100 C101 C97 111.2(9) . . ? O165 C101 C97 112.5(9) . . ? O165 C101 C100 107.6(9) . . ? C103 C102 C61 109.7(9) . . ? O149 C102 C61 112.2(9) . . ? O149 C102 C103 108.1(9) . . ? O148 C103 C102 108.9(9) . . ? O151 C103 C102 108.7(9) . . ? O151 C103 O148 110.1(9) . . ? C105 C104 C106 115.1(11) . . ? O132 C104 C105 109.0(10) . . ? O132 C104 C106 109.9(9) . . ? O133 C105 C104 112.2(13) . . ? O215 C105 C104 122.0(15) . . ? C104 C106 C107 111.0(9) . . ? O131 C106 C104 109.7(9) . . ? O131 C106 C107 105.6(9) . . ? C106 C107 C108 108.0(9) . . ? O130 C107 C106 108.5(9) . . ? O130 C107 C108 109.8(9) . . ? C68 C108 C107 109.1(9) . . ? O129 C108 C68 110.2(9) . . ? O129 C108 C107 111.2(9) . . ? C114 C109 C111 111.8(9) . . ? O173 C109 C111 107.8(8) . . ? O173 C109 C114 107.0(8) . . ? O177 C110 C111 110.4(10) . . ? C109 C111 C110 112.8(9) . . ? O176 C111 C109 109.2(8) . . ? O176 C111 C110 102.1(8) . . ? O176 C112 C113 108.8(8) . . ? O176 C112 O178 111.6(9) . . ? O178 C112 C113 106.5(8) . . ? C114 C113 C112 107.5(8) . . ? O174 C113 C112 110.8(8) . . ? O174 C113 C114 110.4(8) . . ? C109 C114 C113 109.6(9) . . ? O175 C114 C109 106.3(8) . . ? O175 C114 C113 111.7(8) . . ? C89 C115 C116 109.8(9) . . ? O154 C115 C89 111.0(10) . . ? O154 C115 C116 108.7(10) . . ? C121 C116 C115 112.6(10) . . ? O155 C116 C115 107.2(9) . . ? O155 C116 C121 109.7(10) . . ? C120 C117 C118 113.4(10) . . ? O161 C117 C118 109.6(9) . . ? O161 C117 C120 106.4(9) . . ? C119 C118 C117 112.4(10) . . ? O163 C118 C117 109.7(9) . . ? O163 C118 C119 105.4(8) . . ? C118 C119 C141 110.8(9) . . ? O160 C119 C118 110.4(10) . . ? O160 C119 C141 108.6(9) . . ? C117 C120 K16 163.7(9) . 1_655 ? O162 C120 C117 115.1(10) . . ? O162 C120 K16 56.3(5) . 1_655 ? C140 C121 C116 111.7(11) . . ? O157 C121 C116 110.2(10) . . ? O157 C121 C140 108.8(10) . . ? O172 C122 C86 112.3(11) . . ? C4 C123 C3 108.7(10) . . ? O211 C123 C3 107.6(9) . . ? O211 C123 C4 112.4(9) . . ? O138 C124 C143 104.8(9) . . ? O138 C124 O141 112.5(10) . . ? O141 C124 C143 108.6(9) . . ? C126 C125 C128 111.5(10) . . ? O138 C125 C126 109.8(10) . . ? O138 C125 C128 105.6(9) . . ? C125 C126 C127 111.0(10) . . ? O136 C126 C125 111.7(10) . . ? O136 C126 C127 104.3(10) . . ? O137 C127 C126 113.4(12) . . ? C125 C128 C129 110.9(10) . . ? O134 C128 C125 112.8(10) . . ? O134 C128 C129 110.7(9) . . ? C130 C129 C128 111.5(9) . . ? O135 C129 C128 111.8(9) . . ? O135 C129 C130 111.1(10) . . ? O131 C130 C129 107.2(9) . . ? O131 C130 O136 111.2(9) . . ? O136 C130 C129 109.6(9) . . ? O142 C131 C133 107.2(10) . . ? O142 C131 O146 112.2(9) . . ? O146 C131 C133 110.6(10) . . ? C136 C132 C135 112.8(10) . . ? O142 C132 C135 109.4(10) . . ? O142 C132 C136 107.6(10) . . ? C131 C133 C137 111.0(10) . . ? O144 C133 C131 112.6(10) . . ? O144 C133 C137 112.1(9) . . ? O143 C134 C135 112.4(12) . . ? C134 C135 C132 114.6(10) . . ? O141 C135 C132 110.6(10) . . ? O141 C135 C134 106.5(11) . . ? C132 C136 C143 111.7(11) . . ? C132 C136 K11 77.2(7) . 1_556 ? C143 C136 K11 91.2(7) . 1_556 ? O140 C136 C132 107.9(10) . . ? O140 C136 C143 110.9(10) . . ? O140 C136 K11 47.0(6) . 1_556 ? C144 C137 C133 109.7(10) . . ? O145 C137 C133 111.2(9) . . ? O145 C137 C144 110.3(10) . . ? O147 C138 C139 110.7(11) . . ? C144 C139 C138 112.3(10) . . ? O146 C139 C138 106.2(9) . . ? O146 C139 C144 111.7(9) . . ? C121 C140 K17 136.5(9) . 1_655 ? C121 C140 O216 104.9(14) . . ? O156 C140 C121 113.5(14) . . ? O156 C140 K17 57.1(10) . 1_655 ? C119 C141 C142 108.6(10) . . ? O159 C141 C119 112.2(9) . . ? O159 C141 C142 110.6(10) . . ? O155 C142 C141 109.1(9) . . ? O155 C142 O161 110.6(10) . . ? O161 C142 C141 109.5(10) . . ? C136 C143 C124 107.1(10) . . ? O139 C143 C124 109.0(10) . . ? O139 C143 C136 111.0(10) . . ? C139 C144 C137 109.9(10) . . ? O148 C144 C137 107.2(9) . . ? O148 C144 C139 111.6(9) . . ? O77 K1 O110 113.4(2) 1_554 . ? O77 K1 O129 71.5(2) 1_554 2_656 ? O77 K1 O169 145.2(2) 1_554 . ? O77 K1 O183 80.4(2) 1_554 . ? O77 K1 O196 99.2(2) 1_554 . ? O77 K1 O7W 74.7(2) 1_554 1_554 ? O77 K1 O8W 69.1(2) 1_554 . ? O81 K1 O77 136.7(2) 1_554 1_554 ? O81 K1 O110 74.4(2) 1_554 . ? O81 K1 O129 136.7(2) 1_554 2_656 ? O81 K1 O169 66.3(2) 1_554 . ? O81 K1 O183 107.2(2) 1_554 . ? O81 K1 O196 121.1(2) 1_554 . ? O81 K1 O7W 69.4(2) 1_554 1_554 ? O81 K1 O8W 75.4(2) 1_554 . ? O110 K1 O169 96.7(2) . . ? O110 K1 O196 103.0(2) . . ? O110 K1 O8W 132.8(2) . . ? O129 K1 O110 62.9(2) 2_656 . ? O129 K1 O169 110.8(2) 2_656 . ? O129 K1 O196 65.9(2) 2_656 . ? O129 K1 O8W 140.5(2) 2_656 . ? O169 K1 O8W 103.3(2) . . ? O183 K1 O110 158.8(2) . . ? O183 K1 O129 110.2(2) . 2_656 ? O183 K1 O169 66.1(2) . . ? O183 K1 O196 57.6(2) . . ? O183 K1 O8W 66.1(2) . . ? O196 K1 O169 55.48(19) . . ? O196 K1 O8W 123.6(2) . . ? O7W K1 O110 68.1(2) 1_554 . ? O7W K1 O129 99.0(2) 1_554 2_656 ? O7W K1 O169 135.6(2) 1_554 . ? O7W K1 O183 132.7(2) 1_554 . ? O7W K1 O196 164.9(2) 1_554 . ? O7W K1 O8W 67.7(2) 1_554 . ? O22 K2 O34 126.6(3) . . ? O22 K2 O115 130.2(3) . . ? O22 K2 O123 66.9(2) . 2_656 ? O22 K2 O174 115.9(2) . . ? O22 K2 O197 89.9(2) . . ? O22 K2 O11W 67.8(2) . . ? O34 K2 O115 81.9(2) . . ? O34 K2 O123 108.7(2) . 2_656 ? O34 K2 O174 66.2(2) . . ? O34 K2 O197 126.9(2) . . ? O34 K2 O11W 69.9(2) . . ? O115 K2 O123 65.2(2) . 2_656 ? O115 K2 O174 113.0(2) . . ? O115 K2 O197 103.8(2) . . ? O115 K2 O11W 151.3(2) . . ? O123 K2 O174 174.9(2) 2_656 . ? O123 K2 O11W 118.2(2) 2_656 . ? O197 K2 O123 121.7(2) . 2_656 ? O197 K2 O174 63.1(2) . . ? O197 K2 O11W 97.6(2) . . ? O11W K2 O174 60.8(2) . . ? O49 K3 O55 130.1(2) . . ? O56 K3 O49 169.8(2) . . ? O56 K3 O55 49.7(2) . . ? O58 K3 O49 99.7(2) . . ? O58 K3 O55 76.0(2) . . ? O58 K3 O56 70.2(2) . . ? O58 K3 O206 147.9(3) . . ? O58 K3 O25W 106.6(3) . . ? O206 K3 O49 110.0(2) . . ? O206 K3 O55 75.7(2) . . ? O206 K3 O56 80.1(2) . . ? O206 K3 O25W 96.2(3) . . ? O13W K3 O49 72.0(3) . . ? O13W K3 O55 59.6(2) . . ? O13W K3 O56 109.3(3) . . ? O13W K3 O58 96.9(3) . . ? O13W K3 O206 81.5(3) . . ? O13W K3 O25W 135.3(3) . . ? O25W K3 O49 67.0(3) . . ? O25W K3 O55 162.7(3) . . ? O25W K3 O56 114.3(3) . . ? O2 K4 K11 121.8(2) 1_455 1_556 ? O63 K4 K11 77.6(2) . 1_556 ? O63 K4 O2 154.7(2) . 1_455 ? O63 K4 O84 51.8(2) . . ? O63 K4 O94 125.7(3) . 2_646 ? O63 K4 O4W 104.1(3) . . ? O71 K4 K11 104.3(3) . 1_556 ? O71 K4 O2 87.6(2) . 1_455 ? O71 K4 O63 70.8(2) . . ? O71 K4 O84 77.2(2) . . ? O71 K4 O94 152.6(3) . 2_646 ? O71 K4 O4W 75.4(3) . . ? O84 K4 K11 32.1(2) . 1_556 ? O84 K4 O2 137.2(2) . 1_455 ? O94 K4 K11 100.9(3) 2_646 1_556 ? O94 K4 O2 70.1(2) 2_646 1_455 ? O94 K4 O84 130.0(3) 2_646 . ? O144 K4 K11 50.7(3) . 1_556 ? O144 K4 O2 126.6(3) . 1_455 ? O144 K4 O63 77.7(3) . . ? O144 K4 O71 143.9(3) . . ? O144 K4 O84 69.5(2) . . ? O144 K4 O94 62.7(3) . 2_646 ? O144 K4 O3W 90.7(3) . . ? O144 K4 O4W 130.5(3) . . ? O3W K4 K11 50.9(2) . 1_556 ? O3W K4 O2 73.2(2) . 1_455 ? O3W K4 O63 117.9(3) . . ? O3W K4 O71 88.8(3) . . ? O3W K4 O84 66.8(2) . . ? O3W K4 O94 99.1(3) . 2_646 ? O3W K4 O4W 127.1(3) . . ? O4W K4 K11 178.0(3) . 1_556 ? O4W K4 O2 56.3(3) . 1_455 ? O4W K4 O84 148.6(3) . . ? O4W K4 O94 79.0(3) . 2_646 ? O17 K6 K9 104.2(3) . . ? O17 K6 O202 94.0(3) . . ? O55 K6 K9 127.7(3) . . ? O55 K6 O17 94.6(3) . . ? O55 K6 O202 101.1(3) . . ? O202 K6 K9 125.1(2) . . ? O13W K6 K9 86.7(3) . . ? O13W K6 O17 168.5(4) . . ? O13W K6 O55 81.1(3) . . ? O13W K6 O202 76.5(3) . . ? O14W K6 K9 44.6(3) . . ? O14W K6 O17 99.9(4) . . ? O14W K6 O55 84.5(4) . . ? O14W K6 O202 164.5(4) . . ? O14W K6 O13W 90.4(4) . . ? O14W K6 O15W 89.9(4) . . ? O15W K6 K9 45.3(3) . . ? O15W K6 O17 98.4(4) . . ? O15W K6 O55 166.6(4) . . ? O15W K6 O202 81.4(3) . . ? O15W K6 O13W 86.7(4) . . ? Mo18 K7 K8 97.97(11) 2_646 2_646 ? Mo18 K7 Mo19 49.22(6) 2_646 2_646 ? Mo19 K7 K8 51.91(9) 2_646 2_646 ? O14 K7 K8 81.0(2) 2_646 2_646 ? O14 K7 Mo18 65.7(2) 2_646 2_646 ? O14 K7 Mo19 78.45(19) 2_646 2_646 ? O14 K7 O15 46.4(2) 2_646 2_646 ? O14 K7 O22W 114.6(3) 2_646 2_646 ? O14 K7 P7 24.18(17) 2_646 2_646 ? O14 K7 K5 43.2(2) 2_646 2_646 ? O15 K7 K8 68.33(18) 2_646 2_646 ? O15 K7 Mo18 34.12(16) 2_646 2_646 ? O15 K7 Mo19 34.84(16) 2_646 2_646 ? O15 K7 P7 24.41(16) 2_646 2_646 ? O15 K7 K5 62.5(2) 2_646 2_646 ? O21 K7 K8 40.3(2) 2_646 2_646 ? O21 K7 Mo18 67.7(2) 2_646 2_646 ? O21 K7 Mo19 19.55(19) 2_646 2_646 ? O21 K7 O14 92.2(3) 2_646 2_646 ? O21 K7 O15 53.0(2) 2_646 2_646 ? O21 K7 O85 85.3(3) 2_646 2_646 ? O21 K7 O22W 58.9(3) 2_646 2_646 ? O21 K7 P7 68.5(2) 2_646 2_646 ? O21 K7 K5 114.6(3) 2_646 2_646 ? O85 K7 K8 119.9(2) 2_646 2_646 ? O85 K7 Mo18 22.7(2) 2_646 2_646 ? O85 K7 Mo19 69.0(2) 2_646 2_646 ? O85 K7 O14 77.4(3) 2_646 2_646 ? O85 K7 O15 56.3(3) 2_646 2_646 ? O85 K7 O22W 141.6(4) 2_646 2_646 ? O85 K7 P7 71.8(2) 2_646 2_646 ? O85 K7 K5 47.8(3) 2_646 2_646 ? O152 K7 K8 135.9(3) . 2_646 ? O152 K7 Mo18 96.8(2) . 2_646 ? O152 K7 Mo19 116.2(2) . 2_646 ? O152 K7 O14 142.5(3) . 2_646 ? O152 K7 O15 130.0(3) . 2_646 ? O152 K7 O21 112.2(3) . 2_646 ? O152 K7 O85 76.7(3) . 2_646 ? O152 K7 O22W 102.6(4) . 2_646 ? O152 K7 P7 148.4(3) . 2_646 ? O152 K7 K5 99.5(3) . 2_646 ? O2W K7 K8 99.3(4) . 2_646 ? O2W K7 Mo18 139.2(4) . 2_646 ? O2W K7 Mo19 146.8(4) . 2_646 ? O2W K7 O14 80.9(4) . 2_646 ? O2W K7 O15 126.5(4) . 2_646 ? O2W K7 O21 139.5(4) . 2_646 ? O2W K7 O85 130.7(5) . 2_646 ? O2W K7 O152 95.9(4) . . ? O2W K7 O22W 87.7(4) . 2_646 ? O2W K7 P7 102.2(4) . 2_646 ? O2W K7 K5 87.2(4) . 2_646 ? O22W K7 K8 37.8(2) 2_646 2_646 ? O22W K7 Mo18 126.6(3) 2_646 2_646 ? O22W K7 Mo19 77.7(3) 2_646 2_646 ? O22W K7 O15 104.1(3) 2_646 2_646 ? O22W K7 P7 103.8(3) 2_646 2_646 ? O22W K7 K5 157.8(3) 2_646 2_646 ? P7 K7 K8 66.30(11) 2_646 2_646 ? P7 K7 Mo18 53.08(9) 2_646 2_646 ? P7 K7 Mo19 54.30(7) 2_646 2_646 ? P7 K7 K5 56.36(17) 2_646 2_646 ? K5 K7 K8 122.3(2) 2_646 2_646 ? K5 K7 Mo18 52.49(16) 2_646 2_646 ? K5 K7 Mo19 95.17(18) 2_646 2_646 ? K13 K8 K7 85.45(16) . 2_656 ? Mo20 K8 K7 93.27(14) . 2_656 ? Mo20 K8 K13 53.63(12) . . ? O18 K8 K7 111.1(2) . 2_656 ? O18 K8 K13 41.44(19) . . ? O18 K8 Mo20 26.36(17) . . ? O18 K8 O200 62.3(2) . . ? O20 K8 K7 81.1(2) . 2_656 ? O20 K8 K13 79.3(2) . . ? O20 K8 Mo20 29.33(16) . . ? O20 K8 O18 54.8(2) . . ? O20 K8 O177 148.8(3) . 1_455 ? O20 K8 O200 64.6(2) . . ? O21 K8 K7 39.34(19) . 2_656 ? O21 K8 K13 107.4(2) . . ? O21 K8 Mo20 81.1(2) . . ? O21 K8 O18 107.1(3) . . ? O21 K8 O20 55.7(2) . . ? O21 K8 O177 150.6(3) . 1_455 ? O21 K8 O200 104.0(3) . . ? O177 K8 K7 129.7(3) 1_455 2_656 ? O177 K8 K13 96.5(3) 1_455 . ? O177 K8 Mo20 127.8(3) 1_455 . ? O177 K8 O18 102.1(3) 1_455 . ? O177 K8 O200 86.7(3) 1_455 . ? O194 K8 K7 98.7(3) . 2_656 ? O194 K8 K13 174.2(3) . . ? O194 K8 Mo20 129.7(2) . . ? O194 K8 O18 138.7(3) . . ? O194 K8 O20 105.3(3) . . ? O194 K8 O21 78.4(3) . . ? O194 K8 O177 77.7(3) . 1_455 ? O194 K8 O200 76.6(3) . . ? O200 K8 K7 142.0(2) . 2_656 ? O200 K8 K13 102.7(2) . . ? O200 K8 Mo20 64.79(17) . . ? O22W K8 K7 42.4(3) . 2_656 ? O22W K8 K13 113.4(3) . . ? O22W K8 Mo20 135.3(3) . . ? O22W K8 O18 151.1(4) . . ? O22W K8 O20 116.5(4) . . ? O22W K8 O21 61.4(3) . . ? O22W K8 O177 93.6(4) . 1_455 ? O22W K8 O194 68.1(4) . . ? O22W K8 O200 143.7(4) . . ? O38 K9 K6 147.8(3) . . ? O38 K9 O39 57.9(3) . . ? O38 K9 O41 75.1(3) . . ? O38 K9 O86 125.5(4) . . ? O38 K9 O14W 138.3(3) . . ? O38 K9 O15W 129.7(4) . . ? O38 K9 O18W 78.3(4) . . ? O38 K9 O19W 93.7(4) . . ? O39 K9 K6 123.5(2) . . ? O39 K9 O41 53.6(2) . . ? O41 K9 K6 82.3(2) . . ? O86 K9 K6 83.3(2) . . ? O86 K9 O39 80.5(3) . . ? O86 K9 O41 108.9(3) . . ? O86 K9 O14W 92.2(3) . . ? O86 K9 O15W 75.4(3) . . ? O86 K9 O18W 147.3(4) . . ? O86 K9 O19W 58.0(3) . . ? O14W K9 K6 35.7(2) . . ? O14W K9 O39 159.1(3) . . ? O14W K9 O41 112.0(3) . . ? O14W K9 O15W 71.6(3) . . ? O14W K9 O18W 76.6(3) . . ? O14W K9 O19W 92.5(3) . . ? O15W K9 K6 35.9(2) . . ? O15W K9 O39 87.6(3) . . ? O15W K9 O41 54.6(3) . . ? O15W K9 O18W 71.9(3) . . ? O15W K9 O19W 130.3(4) . . ? O18W K9 K6 69.6(3) . . ? O18W K9 O39 98.9(3) . . ? O18W K9 O41 51.0(3) . . ? O18W K9 O19W 151.2(4) . . ? O19W K9 K6 115.9(3) . . ? O19W K9 O39 100.0(3) . . ? O19W K9 O41 153.4(3) . . ? O52 K10 O60 73.0(3) . . ? O52 K10 O61 111.1(4) . . ? O52 K10 O73 105.7(3) . . ? O52 K10 O25W 66.8(3) . . ? O52 K10 K19 81.3(3) . 1_556 ? O52 K10 Na4 113.3(4) . . ? O60 K10 O25W 100.6(3) . . ? O60 K10 K19 96.5(3) . 1_556 ? O61 K10 O60 55.7(2) . . ? O61 K10 O73 80.7(3) . . ? O61 K10 O25W 153.4(3) . . ? O61 K10 K19 64.4(3) . 1_556 ? O61 K10 Na4 105.7(4) . . ? O73 K10 O60 54.7(2) . . ? O73 K10 O25W 74.9(3) . . ? O73 K10 K19 144.2(4) . 1_556 ? O73 K10 Na4 134.1(4) . . ? O25W K10 K19 137.0(4) . 1_556 ? O23W K10 O52 126.4(4) . . ? O23W K10 O60 110.1(4) . . ? O23W K10 O61 55.0(3) . . ? O23W K10 O73 119.4(4) . . ? O23W K10 O25W 148.9(4) . . ? O23W K10 K19 45.1(4) . 1_556 ? O23W K10 Na4 50.7(4) . . ? Na4 K10 O60 160.4(4) . . ? Na4 K10 O25W 98.9(4) . . ? Na4 K10 K19 67.3(4) . 1_556 ? K16 K12 K17 92.6(3) 2_656 2_656 ? K16 K12 O28 105.9(3) 2_656 . ? K16 K12 O17W 147.0(4) 2_656 . ? O25 K12 K16 116.6(4) . 2_656 ? O25 K12 K17 95.9(4) . 2_656 ? O25 K12 O28 129.1(4) . . ? O25 K12 O17W 75.7(3) . . ? O28 K12 K17 54.1(3) . 2_656 ? O28 K12 O17W 83.7(3) . . ? O17W K12 K17 117.5(3) . 2_656 ? O1WA K12 K16 140.0(6) 2_656 2_656 ? O1WA K12 K17 49.0(4) 2_656 2_656 ? O1WA K12 O25 65.8(5) 2_656 . ? O1WA K12 O28 63.7(5) 2_656 . ? O1WA K12 O17W 72.7(5) 2_656 . ? Mo5 K13 K8 120.4(2) 1_455 . ? O9 K13 K8 103.7(3) 1_455 . ? O9 K13 Mo5 67.9(2) 1_455 1_455 ? O9 K13 O12 98.9(3) 1_455 . ? O9 K13 O18 132.4(4) 1_455 . ? O12 K13 K8 87.3(2) . . ? O12 K13 Mo5 150.9(3) . 1_455 ? O13 K13 K8 54.0(2) . . ? O13 K13 Mo5 138.1(3) . 1_455 ? O13 K13 O9 73.6(3) . 1_455 ? O13 K13 O12 50.3(3) . . ? O13 K13 O18 58.8(3) . . ? O13 K13 O42 147.5(5) . 1_455 ? O18 K13 K8 46.9(2) . . ? O18 K13 Mo5 154.1(3) . 1_455 ? O18 K13 O12 52.5(3) . . ? O42 K13 K8 108.9(3) 1_455 . ? O42 K13 Mo5 20.5(2) 1_455 1_455 ? O42 K13 O9 86.4(3) 1_455 1_455 ? O42 K13 O12 161.4(4) 1_455 . ? O42 K13 O18 133.8(4) 1_455 . ? C39 K14 K15 161.8(4) 1_556 1_655 ? O6 K14 C39 149.2(4) . 1_556 ? O6 K14 K15 42.6(2) . 1_655 ? O6 K14 O45 56.1(3) . . ? O6 K14 O46 52.8(2) . . ? O6 K14 O82 79.2(3) . . ? O6 K14 O112 134.8(5) . 1_556 ? O6 K14 O113 116.7(3) . 1_556 ? O6 K14 O133 119.5(5) . 2_757 ? O45 K14 C39 115.7(4) . 1_556 ? O45 K14 K15 54.5(2) . 1_655 ? O45 K14 O46 55.6(2) . . ? O45 K14 O82 109.1(3) . . ? O45 K14 O112 128.6(5) . 1_556 ? O45 K14 O133 109.8(5) . 2_757 ? O46 K14 C39 97.1(3) . 1_556 ? O46 K14 K15 88.9(2) . 1_655 ? O46 K14 O133 165.2(5) . 2_757 ? O82 K14 C39 76.4(3) . 1_556 ? O82 K14 K15 120.3(3) . 1_655 ? O82 K14 O46 53.6(2) . . ? O82 K14 O133 140.8(5) . 2_757 ? O112 K14 O46 90.8(4) 1_556 . ? O112 K14 O82 56.2(4) 1_556 . ? O113 K14 C39 43.7(3) 1_556 1_556 ? O113 K14 K15 125.1(3) 1_556 1_655 ? O113 K14 O45 72.2(3) 1_556 . ? O113 K14 O46 69.3(3) 1_556 . ? O113 K14 O82 86.7(3) 1_556 . ? O113 K14 O112 59.0(4) 1_556 1_556 ? O113 K14 O133 110.0(5) 1_556 2_757 ? O214 K14 C39 22.5(5) 1_556 1_556 ? O214 K14 K15 145.0(5) 1_556 1_655 ? O214 K14 O6 171.7(5) 1_556 . ? O214 K14 O45 122.8(5) 1_556 . ? O214 K14 O46 119.2(5) 1_556 . ? O214 K14 O82 94.1(5) 1_556 . ? O214 K14 O112 38.0(6) 1_556 1_556 ? O214 K14 O113 57.5(5) 1_556 1_556 ? O214 K14 O133 68.9(6) 1_556 2_757 ? O16W K14 C39 129.6(4) . 1_556 ? O16W K14 K15 59.8(3) . 1_655 ? O16W K14 O6 71.2(3) . . ? O16W K14 O45 113.8(3) . . ? O16W K14 O46 118.2(3) . . ? O16W K14 O82 95.8(3) . . ? O16W K14 O112 116.4(5) . 1_556 ? O16W K14 O113 172.1(4) . 1_556 ? O16W K14 O133 63.5(4) . 2_757 ? O16W K14 O214 114.7(5) . 1_556 ? Mo7 K15 K14 51.58(15) 1_455 1_455 ? O6 K15 K14 42.1(2) 1_455 1_455 ? O6 K15 Mo7 33.08(17) 1_455 1_455 ? O6 K15 O47 49.3(2) 1_455 1_455 ? O6 K15 O21W 159.4(5) 1_455 . ? O6 K15 P4 20.81(17) 1_455 1_455 ? O47 K15 K14 79.1(2) 1_455 1_455 ? O47 K15 Mo7 27.92(15) 1_455 1_455 ? O47 K15 O21W 133.0(4) 1_455 . ? O47 K15 P4 55.61(19) 1_455 1_455 ? O66 K15 K14 87.9(3) . 1_455 ? O66 K15 Mo7 128.7(3) . 1_455 ? O66 K15 O6 96.2(3) . 1_455 ? O66 K15 O47 138.7(4) . 1_455 ? O66 K15 O5W 94.9(4) . . ? O66 K15 O21W 87.7(3) . . ? O66 K15 P4 84.2(3) . 1_455 ? O5W K15 K14 151.3(4) . 1_455 ? O5W K15 Mo7 107.5(3) . 1_455 ? O5W K15 O6 109.3(4) . 1_455 ? O5W K15 O47 80.1(3) . 1_455 ? O5W K15 O21W 90.4(4) . . ? O5W K15 P4 93.5(3) . 1_455 ? O21W K15 K14 118.2(4) . 1_455 ? O21W K15 Mo7 136.0(3) . 1_455 ? O21W K15 P4 171.2(4) . 1_455 ? P4 K15 K14 58.31(16) 1_455 1_455 ? P4 K15 Mo7 49.76(11) 1_455 1_455 ? K12 K16 C120 92.3(4) 2_646 1_455 ? K12 K16 O120 72.2(3) 2_646 2_646 ? K12 K16 O149 108.5(4) 2_646 . ? K12 K16 O162 78.3(3) 2_646 1_455 ? K12 K16 O210 82.4(4) 2_646 . ? O120 K16 C120 98.7(4) 2_646 1_455 ? O120 K16 O210 143.7(4) 2_646 . ? O149 K16 C120 147.2(5) . 1_455 ? O149 K16 O120 65.8(3) . 2_646 ? O149 K16 O162 135.8(5) . 1_455 ? O149 K16 O210 99.9(4) . . ? O162 K16 C120 24.0(3) 1_455 1_455 ? O162 K16 O120 75.9(3) 1_455 2_646 ? O162 K16 O210 124.2(4) 1_455 . ? O204 K16 C120 85.7(4) . 1_455 ? O204 K16 K12 148.0(5) . 2_646 ? O204 K16 O120 139.7(5) . 2_646 ? O204 K16 O149 89.1(4) . . ? O204 K16 O162 107.9(4) . 1_455 ? O204 K16 O210 68.1(3) . . ? O210 K16 C120 107.9(4) . 1_455 ? C140 K17 K12 150.2(5) 1_455 2_646 ? C140 K17 K18 102.5(4) 1_455 2_646 ? C140 K17 Mo2 98.9(4) 1_455 2_646 ? K12 K17 K18 103.8(3) 2_646 2_646 ? K12 K17 Mo2 108.5(3) 2_646 2_646 ? Mo2 K17 K18 51.33(19) 2_646 2_646 ? O28 K17 C140 138.1(4) 2_646 1_455 ? O28 K17 K12 49.8(3) 2_646 2_646 ? O28 K17 K18 98.6(3) 2_646 2_646 ? O28 K17 Mo2 67.7(3) 2_646 2_646 ? O83 K17 C140 87.6(4) 2_646 1_455 ? O83 K17 K12 122.1(4) 2_646 2_646 ? O83 K17 K18 37.4(3) 2_646 2_646 ? O83 K17 Mo2 21.0(2) 2_646 2_646 ? O83 K17 O28 87.8(4) 2_646 2_646 ? O83 K17 O156 68.2(5) 2_646 1_455 ? O83 K17 O161 92.9(4) 2_646 1_455 ? O83 K17 O209 145.3(6) 2_646 . ? O83 K17 O1WB 67.9(5) 2_646 . ? O156 K17 C140 24.1(5) 1_455 1_455 ? O156 K17 K12 165.5(5) 1_455 2_646 ? O156 K17 K18 78.4(5) 1_455 2_646 ? O156 K17 Mo2 84.2(5) 1_455 2_646 ? O156 K17 O28 144.5(6) 1_455 2_646 ? O161 K17 C140 66.8(3) 1_455 1_455 ? O161 K17 K12 105.2(4) 1_455 2_646 ? O161 K17 K18 130.2(4) 1_455 2_646 ? O161 K17 Mo2 81.3(3) 1_455 2_646 ? O161 K17 O28 71.9(3) 1_455 2_646 ? O161 K17 O156 83.1(5) 1_455 1_455 ? O161 K17 O1WB 156.9(5) 1_455 . ? O209 K17 C140 72.7(4) . 1_455 ? O209 K17 K12 82.4(4) . 2_646 ? O209 K17 K18 118.8(4) . 2_646 ? O209 K17 Mo2 166.2(5) . 2_646 ? O209 K17 O28 125.9(5) . 2_646 ? O209 K17 O156 84.1(6) . 1_455 ? O209 K17 O161 104.5(5) . 1_455 ? O209 K17 O1WB 98.6(5) . . ? O1WA K17 C140 164.9(6) . 1_455 ? O1WA K17 K12 37.4(4) . 2_646 ? O1WA K17 K18 66.5(4) . 2_646 ? O1WA K17 Mo2 82.4(4) . 2_646 ? O1WA K17 O28 56.2(4) . 2_646 ? O1WA K17 O83 88.8(5) . 2_646 ? O1WA K17 O156 143.2(7) . 1_455 ? O1WA K17 O161 128.0(6) . 1_455 ? O1WA K17 O209 102.9(5) . . ? C54 K18 K17 137.4(4) 1_556 2_656 ? O35 K18 C54 123.9(4) . 1_556 ? O35 K18 K17 74.8(3) . 2_656 ? O36 K18 C54 69.1(4) . 1_556 ? O36 K18 K17 88.0(3) . 2_656 ? O36 K18 O35 68.6(3) . . ? O36 K18 O83 57.5(3) . . ? O83 K18 C54 103.2(4) . 1_556 ? O83 K18 K17 36.4(3) . 2_656 ? O83 K18 O35 83.1(4) . . ? O104 K18 C54 23.0(3) 1_556 1_556 ? O104 K18 K17 136.2(4) 1_556 2_656 ? O104 K18 O35 143.8(5) 1_556 . ? O104 K18 O36 91.0(4) 1_556 . ? O104 K18 O83 111.6(5) 1_556 . ? O19W K18 C54 83.7(4) . 1_556 ? O19W K18 K17 138.3(4) . 2_656 ? O19W K18 O35 74.4(4) . . ? O19W K18 O36 106.0(5) . . ? O19W K18 O83 156.3(5) . . ? O19W K18 O104 83.6(4) . 1_556 ? O1WB K18 O35 59.7(5) 2_656 . ? O1WB K18 O36 109.4(6) 2_656 . ? O1WB K18 O83 71.1(5) 2_656 . ? O1WB K18 O19W 102.9(6) 2_656 . ? O73 K20 O25W 74.2(4) . . ? O207 K20 O73 119.3(5) . . ? O207 K20 O25W 88.6(4) . . ? O207 K20 O26W 92.7(5) . . ? O26W K20 O73 141.7(6) . . ? O26W K20 O25W 87.2(5) . . ? C50 K21 K5 118.6(5) 2_746 2_646 ? O122 K21 C50 25.9(3) 2_746 2_746 ? O122 K21 O160 77.9(4) 2_746 . ? O122 K21 O164 76.9(4) 2_746 . ? O122 K21 O26W 89.4(6) 2_746 . ? O122 K21 K5 106.4(5) 2_746 2_646 ? O152 K21 C50 79.5(4) . 2_746 ? O152 K21 O122 103.5(5) . 2_746 ? O152 K21 O160 162.2(8) . . ? O152 K21 O164 144.1(8) . . ? O152 K21 O211 122.8(5) . . ? O152 K21 O26W 93.1(6) . . ? O152 K21 K5 95.7(5) . 2_646 ? O160 K21 C50 103.7(4) . 2_746 ? O160 K21 K5 67.3(4) . 2_646 ? O164 K21 C50 90.8(5) . 2_746 ? O164 K21 O160 53.7(3) . . ? O164 K21 K5 119.0(5) . 2_646 ? O211 K21 C50 148.6(6) . 2_746 ? O211 K21 O122 131.7(5) . 2_746 ? O211 K21 O160 62.5(4) . . ? O211 K21 O164 58.0(3) . . ? O211 K21 O26W 76.1(5) . . ? O211 K21 K5 83.6(5) . 2_646 ? O26W K21 C50 81.2(5) . 2_746 ? O26W K21 O160 104.7(5) . . ? O26W K21 O164 51.1(4) . . ? O26W K21 K5 159.5(5) . 2_646 ? O9W K22 Mo2 78.3(3) . 2_746 ? O9W K22 O10 89.0(4) . 2_746 ? O9W K22 O14 71.8(4) . 2_646 ? O9W K22 O79 103.7(4) . 2_746 ? O9W K22 O92 67.7(4) . 2_746 ? O9W K22 O192 96.7(4) . . ? O9W K22 P6 64.7(3) . 2_746 ? O10 K22 Mo2 59.3(2) 2_746 2_746 ? O10 K22 O14 63.5(3) 2_746 2_646 ? O10 K22 O79 49.7(3) 2_746 2_746 ? O10 K22 O92 82.9(3) 2_746 2_746 ? O10 K22 O192 173.2(4) 2_746 . ? O10 K22 P6 24.47(18) 2_746 2_746 ? O14 K22 Mo2 114.7(3) 2_646 2_746 ? O14 K22 O92 127.0(4) 2_646 2_746 ? O14 K22 O192 121.8(4) 2_646 . ? O14 K22 P6 60.5(2) 2_646 2_746 ? O79 K22 Mo2 27.64(19) 2_746 2_746 ? O79 K22 O14 113.2(4) 2_746 2_646 ? O79 K22 O92 49.6(3) 2_746 2_746 ? O79 K22 O192 124.9(4) 2_746 . ? O79 K22 P6 58.6(2) 2_746 2_746 ? O92 K22 Mo2 25.09(18) 2_746 2_746 ? O92 K22 O192 95.9(4) 2_746 . ? O92 K22 P6 71.8(3) 2_746 2_746 ? O159 K22 O9W 136.9(6) . . ? O159 K22 Mo2 89.1(3) . 2_746 ? O159 K22 O10 119.5(4) . 2_746 ? O159 K22 O14 148.1(5) . 2_646 ? O159 K22 O79 77.9(3) . 2_746 ? O159 K22 O92 83.6(4) . 2_746 ? O159 K22 O192 53.7(3) . . ? O159 K22 P6 136.3(4) . 2_746 ? O192 K22 Mo2 118.2(3) . 2_746 ? O192 K22 P6 160.4(4) . 2_746 ? P6 K22 Mo2 54.28(15) 2_746 2_746 ? K5 K22 O9W 107.5(5) 2_646 . ? K5 K22 Mo2 159.8(5) 2_646 2_746 ? K5 K22 O10 100.9(5) 2_646 2_746 ? K5 K22 O14 52.2(3) 2_646 2_646 ? K5 K22 O79 136.3(6) 2_646 2_746 ? K5 K22 O92 174.0(6) 2_646 2_746 ? K5 K22 O159 98.5(5) 2_646 . ? K5 K22 O192 80.9(4) 2_646 . ? K5 K22 P6 109.8(5) 2_646 2_746 ? C132 K11 C136 24.3(3) 1_554 1_554 ? C132 K11 K4 92.4(4) 1_554 1_554 ? C136 K11 K4 94.3(4) 1_554 1_554 ? O84 K11 C132 104.3(5) 1_554 1_554 ? O84 K11 C136 120.0(5) 1_554 1_554 ? O84 K11 K4 39.8(3) 1_554 1_554 ? O84 K11 O140 112.2(5) 1_554 1_554 ? O84 K11 O186 76.2(4) 1_554 . ? O140 K11 C132 42.5(3) 1_554 1_554 ? O140 K11 C136 22.8(3) 1_554 1_554 ? O140 K11 K4 77.8(4) 1_554 1_554 ? O140 K11 O186 168.8(6) 1_554 . ? O186 K11 C132 129.7(5) . 1_554 ? O186 K11 C136 146.5(5) . 1_554 ? O186 K11 K4 112.5(4) . 1_554 ? O189 K11 C132 104.4(6) . 1_554 ? O189 K11 C136 90.7(6) . 1_554 ? O189 K11 K4 148.2(6) . 1_554 ? O189 K11 O84 149.3(7) . 1_554 ? O189 K11 O140 96.4(6) . 1_554 ? O189 K11 O186 77.2(6) . . ? O11 Mo1 O39 81.1(3) . . ? O36 Mo1 O11 74.3(3) . . ? O36 Mo1 O39 80.6(3) . . ? O36 Mo1 O40 146.1(4) . . ? O37 Mo1 O11 89.3(4) . . ? O37 Mo1 O36 103.4(5) . . ? O37 Mo1 O38 102.4(5) . . ? O37 Mo1 O39 168.2(4) . . ? O37 Mo1 O40 98.5(4) . . ? O38 Mo1 O11 167.8(4) . . ? O38 Mo1 O36 99.3(5) . . ? O38 Mo1 O39 87.6(4) . . ? O38 Mo1 O40 100.8(4) . . ? O40 Mo1 O11 80.5(3) . . ? O40 Mo1 O39 73.3(3) . . ? K17 Mo2 K22 111.6(2) 2_656 2_756 ? O11 Mo2 K17 144.0(3) . 2_656 ? O11 Mo2 K22 63.1(3) . 2_756 ? O30 Mo2 K17 75.2(3) . 2_656 ? O30 Mo2 K22 106.2(3) . 2_756 ? O30 Mo2 O11 72.9(3) . . ? O36 Mo2 K17 118.3(3) . 2_656 ? O36 Mo2 K22 129.8(3) . 2_756 ? O36 Mo2 O11 73.1(3) . . ? O36 Mo2 O30 81.9(3) . . ? O79 Mo2 K17 66.2(3) . 2_656 ? O79 Mo2 K22 51.3(3) . 2_756 ? O79 Mo2 O11 88.4(3) . . ? O79 Mo2 O30 72.5(3) . . ? O79 Mo2 O36 152.0(4) . . ? O83 Mo2 K17 35.1(4) . 2_656 ? O83 Mo2 K22 131.2(4) . 2_756 ? O83 Mo2 O11 165.2(4) . . ? O83 Mo2 O30 96.9(4) . . ? O83 Mo2 O36 95.3(5) . . ? O83 Mo2 O79 98.8(5) . . ? O83 Mo2 O92 103.8(5) . . ? O92 Mo2 K17 119.9(4) . 2_656 ? O92 Mo2 K22 55.7(4) . 2_756 ? O92 Mo2 O11 87.7(4) . . ? O92 Mo2 O30 158.7(4) . . ? O92 Mo2 O36 101.2(5) . . ? O92 Mo2 O79 98.8(5) . . ? O10 Mo3 O30 86.5(3) . . ? O28 Mo3 O10 173.0(4) . . ? O28 Mo3 O30 86.5(4) . . ? O28 Mo3 O33 99.1(4) . . ? O28 Mo3 O79 100.5(4) . . ? O29 Mo3 O10 85.4(4) . . ? O29 Mo3 O28 101.5(5) . . ? O29 Mo3 O30 168.4(4) . . ? O29 Mo3 O33 104.1(4) . . ? O29 Mo3 O79 101.3(4) . . ? O33 Mo3 O10 79.7(3) . . ? O33 Mo3 O30 82.6(3) . . ? O33 Mo3 O79 143.9(4) . . ? O79 Mo3 O10 77.2(3) . . ? O79 Mo3 O30 68.7(3) . . ? O31 Mo4 O8 86.5(3) . . ? O32 Mo4 O8 87.1(3) . . ? O32 Mo4 O31 173.6(3) . . ? O32 Mo4 O33 100.2(4) . . ? O32 Mo4 O43 100.5(4) . . ? O33 Mo4 O8 84.6(3) . . ? O33 Mo4 O31 79.5(3) . . ? O33 Mo4 O43 147.2(3) . . ? O34 Mo4 O8 167.8(3) . . ? O34 Mo4 O31 85.1(3) . . ? O34 Mo4 O32 101.2(4) . . ? O34 Mo4 O33 102.5(3) . . ? O34 Mo4 O43 98.0(3) . . ? O43 Mo4 O8 71.4(3) . . ? O43 Mo4 O31 77.1(3) . . ? O8 Mo5 K13 74.5(2) . 1_655 ? O8 Mo5 O39 72.3(3) . . ? O39 Mo5 K13 131.4(2) . 1_655 ? O40 Mo5 K13 69.1(3) . 1_655 ? O40 Mo5 O8 83.0(3) . . ? O40 Mo5 O39 72.5(3) . . ? O40 Mo5 O43 153.7(3) . . ? O41 Mo5 K13 125.5(3) . 1_655 ? O41 Mo5 O8 159.9(4) . . ? O41 Mo5 O39 90.2(4) . . ? O41 Mo5 O40 101.4(4) . . ? O41 Mo5 O42 103.1(4) . . ? O41 Mo5 O43 96.2(4) . . ? O42 Mo5 K13 32.5(3) . 1_655 ? O42 Mo5 O8 95.9(4) . . ? O42 Mo5 O39 163.8(4) . . ? O42 Mo5 O40 95.6(4) . . ? O42 Mo5 O43 99.3(4) . . ? O43 Mo5 K13 115.3(3) . 1_655 ? O43 Mo5 O8 73.9(3) . . ? O43 Mo5 O39 88.2(3) . . ? O46 Mo6 O7 84.1(3) . . ? O46 Mo6 O53 79.6(3) . . ? O46 Mo6 O80 146.0(3) . . ? O53 Mo6 O7 87.2(3) . . ? O80 Mo6 O7 70.2(3) . . ? O80 Mo6 O53 77.3(3) . . ? O81 Mo6 O7 168.6(3) . . ? O81 Mo6 O46 102.6(3) . . ? O81 Mo6 O53 85.1(3) . . ? O81 Mo6 O80 99.9(3) . . ? O81 Mo6 O82 101.8(4) . . ? O82 Mo6 O7 85.9(3) . . ? O82 Mo6 O46 99.2(4) . . ? O82 Mo6 O53 173.1(3) . . ? O82 Mo6 O80 100.8(4) . . ? O6 Mo7 K15 44.5(2) . 1_655 ? O6 Mo7 O50 86.9(3) . . ? O44 Mo7 K15 139.1(3) . 1_655 ? O44 Mo7 O6 173.0(4) . . ? O44 Mo7 O46 99.7(4) . . ? O44 Mo7 O47 100.0(4) . . ? O44 Mo7 O50 86.1(4) . . ? O45 Mo7 K15 59.8(3) . 1_655 ? O45 Mo7 O6 86.0(3) . . ? O45 Mo7 O44 100.9(4) . . ? O45 Mo7 O46 103.1(4) . . ? O45 Mo7 O47 100.4(4) . . ? O45 Mo7 O50 169.4(3) . . ? O46 Mo7 K15 119.0(3) . 1_655 ? O46 Mo7 O6 79.3(3) . . ? O46 Mo7 O47 145.7(3) . . ? O46 Mo7 O50 83.3(3) . . ? O47 Mo7 K15 55.0(3) . 1_655 ? O47 Mo7 O6 77.8(3) . . ? O47 Mo7 O50 70.4(3) . . ? O50 Mo7 K15 109.7(2) . 1_655 ? O3 Mo8 O4 72.1(3) . . ? O3 Mo8 O47 153.2(3) . . ? O3 Mo8 O50 83.4(3) . . ? O47 Mo8 O4 88.0(3) . . ? O47 Mo8 O50 73.5(3) . . ? O48 Mo8 O3 101.0(3) . . ? O48 Mo8 O4 89.7(3) . . ? O48 Mo8 O47 96.5(3) . . ? O48 Mo8 O49 103.8(4) . . ? O48 Mo8 O50 159.8(3) . . ? O49 Mo8 O3 95.1(3) . . ? O49 Mo8 O4 163.2(3) . . ? O49 Mo8 O47 100.3(4) . . ? O49 Mo8 O50 95.4(3) . . ? O50 Mo8 O4 72.7(3) . . ? O1 Mo9 O2 103.4(4) . . ? O1 Mo9 O3 97.7(4) . . ? O1 Mo9 O4 167.0(3) . . ? O1 Mo9 O51 88.7(3) . . ? O1 Mo9 O74 101.5(4) . . ? O2 Mo9 O3 103.1(4) . . ? O2 Mo9 O4 88.4(3) . . ? O2 Mo9 O51 166.5(4) . . ? O2 Mo9 O74 99.2(4) . . ? O3 Mo9 O4 74.1(3) . . ? O3 Mo9 O51 80.7(3) . . ? O3 Mo9 O74 146.2(3) . . ? O4 Mo9 O51 80.1(3) . . ? O74 Mo9 O4 81.5(3) . . ? O74 Mo9 O51 72.2(3) . . ? O7 Mo10 O51 72.6(3) . . ? O74 Mo10 O7 82.3(3) . . ? O74 Mo10 O51 71.7(3) . . ? O74 Mo10 O80 152.3(3) . . ? O75 Mo10 O7 157.1(3) . . ? O75 Mo10 O51 86.8(3) . . ? O75 Mo10 O74 100.9(4) . . ? O75 Mo10 O80 96.2(4) . . ? O76 Mo10 O7 97.5(4) . . ? O76 Mo10 O51 165.2(3) . . ? O76 Mo10 O74 96.4(4) . . ? O76 Mo10 O75 104.5(4) . . ? O76 Mo10 O80 100.1(4) . . ? O80 Mo10 O7 73.7(3) . . ? O80 Mo10 O51 87.8(3) . . ? O59 Mo11 O72 85.6(3) . . ? O62 Mo11 O59 75.0(3) . . ? O62 Mo11 O72 70.1(3) . . ? O67 Mo11 O59 81.5(3) . . ? O67 Mo11 O62 145.9(3) . . ? O67 Mo11 O72 83.9(3) . . ? O77 Mo11 O59 85.6(3) . . ? O77 Mo11 O62 99.4(4) . . ? O77 Mo11 O67 103.1(4) . . ? O77 Mo11 O72 167.8(3) . . ? O77 Mo11 O78 102.9(4) . . ? O78 Mo11 O59 170.9(4) . . ? O78 Mo11 O62 100.2(4) . . ? O78 Mo11 O67 99.4(4) . . ? O78 Mo11 O72 85.5(3) . . ? O66 Mo12 O57 86.1(3) . . ? O67 Mo12 O57 87.4(3) . . ? O67 Mo12 O66 79.0(3) . . ? O67 Mo12 O70 146.9(3) . . ? O68 Mo12 O57 166.6(4) . . ? O68 Mo12 O66 86.4(4) . . ? O68 Mo12 O67 102.1(4) . . ? O68 Mo12 O69 101.9(4) . . ? O68 Mo12 O70 99.2(4) . . ? O69 Mo12 O57 86.0(3) . . ? O69 Mo12 O66 171.6(3) . . ? O69 Mo12 O67 97.7(4) . . ? O69 Mo12 O70 102.4(4) . . ? O70 Mo12 O57 68.2(3) . . ? O70 Mo12 O66 77.4(3) . . ? O54 Mo13 O56 101.5(4) . . ? O54 Mo13 O57 153.6(3) . . ? O54 Mo13 O65 84.7(3) . . ? O54 Mo13 O70 97.1(4) . . ? O55 Mo13 O54 103.8(4) . . ? O55 Mo13 O56 95.4(4) . . ? O55 Mo13 O57 101.7(4) . . ? O55 Mo13 O65 165.8(3) . . ? O55 Mo13 O70 101.8(4) . . ? O56 Mo13 O57 82.6(3) . . ? O56 Mo13 O65 71.5(3) . . ? O57 Mo13 O65 71.7(3) . . ? O70 Mo13 O56 150.8(3) . . ? O70 Mo13 O57 71.0(3) . . ? O70 Mo13 O65 88.1(3) . . ? O56 Mo14 O60 81.3(3) . . ? O56 Mo14 O63 145.4(3) . . ? O56 Mo14 O65 73.6(3) . . ? O60 Mo14 O65 81.9(3) . . ? O63 Mo14 O60 72.8(3) . . ? O63 Mo14 O65 80.3(3) . . ? O64 Mo14 O56 101.3(4) . . ? O64 Mo14 O60 167.0(3) . . ? O64 Mo14 O63 99.4(4) . . ? O64 Mo14 O65 86.7(4) . . ? O64 Mo14 O73 104.0(4) . . ? O73 Mo14 O56 99.9(4) . . ? O73 Mo14 O60 87.9(3) . . ? O73 Mo14 O63 101.6(4) . . ? O73 Mo14 O65 168.6(3) . . ? O61 Mo15 O60 88.0(3) . . ? O61 Mo15 O62 98.0(4) . . ? O61 Mo15 O63 100.8(4) . . ? O61 Mo15 O72 160.5(3) . . ? O62 Mo15 O60 88.5(3) . . ? O62 Mo15 O63 151.8(3) . . ? O62 Mo15 O72 74.0(3) . . ? O63 Mo15 O60 71.4(3) . . ? O63 Mo15 O72 81.4(3) . . ? O72 Mo15 O60 74.2(3) . . ? O84 Mo15 O60 162.9(3) . . ? O84 Mo15 O61 104.5(4) . . ? O84 Mo15 O62 100.9(4) . . ? O84 Mo15 O63 94.5(4) . . ? O84 Mo15 O72 94.6(3) . . ? O12 Mo16 O16 87.2(3) . . ? O12 Mo16 O19 72.7(3) . . ? O19 Mo16 O16 71.7(3) . . ? O87 Mo16 O12 98.2(5) . . ? O87 Mo16 O16 166.5(5) . . ? O87 Mo16 O19 98.1(5) . . ? O87 Mo16 O88 104.7(6) . . ? O87 Mo16 O89 97.5(6) . . ? O88 Mo16 O12 98.1(5) . . ? O88 Mo16 O16 86.6(4) . . ? O88 Mo16 O19 156.5(5) . . ? O88 Mo16 O89 101.1(5) . . ? O89 Mo16 O12 151.1(4) . . ? O89 Mo16 O16 72.7(4) . . ? O89 Mo16 O19 81.1(4) . . ? O16 Mo17 K5 71.5(3) . . ? O26 Mo17 O16 80.2(3) . . ? O26 Mo17 K5 99.5(3) . . ? O27 Mo17 O16 80.4(4) . . ? O27 Mo17 O26 73.5(4) . . ? O27 Mo17 K5 29.3(3) . . ? O89 Mo17 O16 73.4(4) . . ? O89 Mo17 O26 80.2(4) . . ? O89 Mo17 O27 145.5(4) . . ? O89 Mo17 K5 144.5(4) . . ? O90 Mo17 O16 88.6(5) . . ? O90 Mo17 O26 167.6(5) . . ? O90 Mo17 O27 99.5(5) . . ? O90 Mo17 O89 101.9(6) . . ? O90 Mo17 O91 103.4(6) . . ? O90 Mo17 K5 71.6(4) . . ? O91 Mo17 O16 167.8(4) . . ? O91 Mo17 O26 88.1(5) . . ? O91 Mo17 O27 99.6(6) . . ? O91 Mo17 O89 101.4(6) . . ? O91 Mo17 K5 114.1(5) . . ? O15 Mo18 K7 53.4(2) . 2_656 ? O15 Mo18 O26 73.0(3) . . ? O15 Mo18 K5 77.9(3) . . ? O24 Mo18 K7 81.0(3) . 2_656 ? O24 Mo18 O15 73.6(3) . . ? O24 Mo18 O26 87.3(3) . . ? O24 Mo18 O27 151.5(4) . . ? O24 Mo18 K5 142.3(3) . . ? O25 Mo18 K7 143.5(4) . 2_656 ? O25 Mo18 O15 161.4(4) . . ? O25 Mo18 O24 98.8(4) . . ? O25 Mo18 O26 90.0(4) . . ? O25 Mo18 O27 100.2(5) . . ? O25 Mo18 K5 115.3(4) . . ? O26 Mo18 K7 126.3(2) . 2_656 ? O26 Mo18 K5 107.4(3) . . ? O27 Mo18 K7 95.9(3) . 2_656 ? O27 Mo18 O15 81.7(4) . . ? O27 Mo18 O26 71.6(4) . . ? O27 Mo18 K5 39.1(3) . . ? O85 Mo18 K7 42.5(4) . 2_656 ? O85 Mo18 O15 94.7(4) . . ? O85 Mo18 O24 102.1(5) . . ? O85 Mo18 O25 103.5(5) . . ? O85 Mo18 O26 162.0(4) . . ? O85 Mo18 O27 94.0(5) . . ? O85 Mo18 K5 56.0(4) . . ? K5 Mo18 K7 62.15(18) . 2_656 ? O15 Mo19 K7 50.6(2) . 2_656 ? O20 Mo19 K7 104.2(2) . 2_656 ? O20 Mo19 O15 84.5(3) . . ? O20 Mo19 O23 80.2(3) . . ? O20 Mo19 O24 146.7(4) . . ? O21 Mo19 K7 34.4(3) . 2_656 ? O21 Mo19 O15 82.5(4) . . ? O21 Mo19 O20 98.2(4) . . ? O21 Mo19 O22 102.5(4) . . ? O21 Mo19 O23 170.1(4) . . ? O21 Mo19 O24 99.9(4) . . ? O22 Mo19 K7 132.0(3) . 2_656 ? O22 Mo19 O15 171.3(3) . . ? O22 Mo19 O20 101.6(3) . . ? O22 Mo19 O23 87.4(3) . . ? O22 Mo19 O24 101.5(4) . . ? O23 Mo19 K7 136.3(2) . 2_656 ? O23 Mo19 O15 87.6(3) . . ? O24 Mo19 K7 76.9(3) . 2_656 ? O24 Mo19 O15 70.5(3) . . ? O24 Mo19 O23 77.2(4) . . ? O12 Mo20 K8 132.9(3) . . ? O12 Mo20 O13 76.5(3) . . ? O12 Mo20 O19 70.6(3) . . ? O13 Mo20 K8 64.0(2) . . ? O13 Mo20 O19 85.7(3) . . ? O17 Mo20 K8 121.4(3) . . ? O17 Mo20 O12 100.2(4) . . ? O17 Mo20 O13 173.2(4) . . ? O17 Mo20 O19 87.6(4) . . ? O17 Mo20 O20 101.2(4) . . ? O18 Mo20 K8 54.4(3) . . ? O18 Mo20 O12 98.8(4) . . ? O18 Mo20 O13 84.1(4) . . ? O18 Mo20 O17 102.3(4) . . ? O18 Mo20 O19 166.8(3) . . ? O18 Mo20 O20 102.6(4) . . ? O19 Mo20 K8 127.2(2) . . ? O20 Mo20 K8 50.4(3) . . ? O20 Mo20 O12 145.5(4) . . ? O20 Mo20 O13 79.1(3) . . ? O20 Mo20 O19 83.6(3) . . ? O69 Na1 O130 95.3(3) . 2_657 ? O69 Na1 O135 85.6(3) . 2_657 ? O69 Na1 O7W 113.2(3) . . ? O69 Na1 O12W 84.4(3) . . ? O109 Na1 O69 158.7(3) 1_556 . ? O109 Na1 O130 81.2(3) 1_556 2_657 ? O109 Na1 O135 73.4(3) 1_556 2_657 ? O109 Na1 O7W 87.8(3) 1_556 . ? O109 Na1 O12W 101.5(3) 1_556 . ? O130 Na1 O135 69.0(3) 2_657 2_657 ? O7W Na1 O130 88.0(3) . 2_657 ? O7W Na1 O135 152.0(3) . 2_657 ? O12W Na1 O130 173.4(4) . 2_657 ? O12W Na1 O135 117.5(3) . 2_657 ? O12W Na1 O7W 86.0(3) . . ? O64 Na2 O54 90.5(3) . . ? O65 Na2 O54 67.1(3) . . ? O65 Na2 O64 69.4(3) . . ? O4W Na2 O54 173.0(4) . . ? O4W Na2 O64 88.6(4) . . ? O4W Na2 O65 118.9(4) . . ? O5W Na2 O54 84.6(4) . . ? O5W Na2 O64 175.0(5) . . ? O5W Na2 O65 109.6(4) . . ? O5W Na2 O4W 96.1(4) . . ? O5W Na2 O6W 84.9(4) . . ? O6W Na2 O54 71.7(4) . . ? O6W Na2 O64 92.5(4) . . ? O6W Na2 O65 134.3(4) . . ? O6W Na2 O4W 101.4(4) . . ? O182 Na3 O54 157.5(5) 1_455 . ? O182 Na3 O5W 111.5(5) 1_455 . ? O199 Na3 O54 86.8(4) . . ? O199 Na3 O182 77.6(4) . 1_455 ? O199 Na3 O5W 170.2(5) . . ? O5W Na3 O54 83.5(4) . . ? O6W Na3 O54 73.2(4) . . ? O6W Na3 O182 91.8(5) . 1_455 ? O6W Na3 O199 94.3(4) . . ? O6W Na3 O5W 81.9(4) . . ? Mo9 O1 Na4 155.1(5) . . ? Mo9 O2 K4 134.7(4) . 1_655 ? Mo9 O3 Mo8 120.6(4) . . ? Mo9 O4 Mo8 93.1(3) . . ? P4 O4 Mo8 128.8(4) . . ? P4 O4 Mo9 126.1(4) . . ? K14 O6 K15 95.3(3) . 1_655 ? Mo7 O6 K14 88.9(3) . . ? Mo7 O6 K15 102.4(3) . 1_655 ? P4 O6 K14 125.9(4) . . ? P4 O6 K15 116.7(4) . 1_655 ? P4 O6 Mo7 121.4(4) . . ? Mo10 O7 Mo6 95.8(3) . . ? P4 O7 Mo6 133.7(4) . . ? P4 O7 Mo10 129.3(4) . . ? Mo5 O8 Mo4 96.4(3) . . ? P6 O8 Mo4 134.1(4) . . ? P6 O8 Mo5 129.4(5) . . ? P6 O9 K13 129.7(5) . 1_655 ? Mo3 O10 K22 107.0(3) . 2_756 ? P6 O10 K22 100.9(4) . 2_756 ? P6 O10 Mo3 122.4(4) . . ? Mo1 O11 Mo2 91.9(3) . . ? P6 O11 Mo1 126.7(5) . . ? P6 O11 Mo2 128.5(5) . . ? Mo16 O12 K13 130.5(4) . . ? Mo20 O12 K13 84.5(3) . . ? Mo20 O12 Mo16 121.0(4) . . ? Mo20 O13 K13 96.2(3) . . ? P7 O13 K13 131.7(5) . . ? P7 O13 Mo20 121.3(5) . . ? K7 O14 K22 115.1(4) 2_656 2_656 ? P7 O14 K7 103.6(4) . 2_656 ? P7 O14 K22 130.3(5) . 2_656 ? P7 O14 K5 113.6(5) . . ? K5 O14 K7 86.0(3) . 2_656 ? K5 O14 K22 44.5(3) . 2_656 ? Mo18 O15 K7 92.5(3) . 2_656 ? Mo18 O15 Mo19 94.5(3) . . ? Mo19 O15 K7 94.5(3) . 2_656 ? P7 O15 K7 96.3(4) . 2_656 ? P7 O15 Mo18 130.7(5) . . ? P7 O15 Mo19 132.7(5) . . ? Mo17 O16 Mo16 91.5(3) . . ? P7 O16 Mo16 128.2(5) . . ? P7 O16 Mo17 126.4(5) . . ? Mo20 O17 K6 164.3(5) . . ? K13 O18 K8 91.6(3) . . ? Mo20 O18 K8 99.3(4) . . ? Mo20 O18 K13 105.0(4) . . ? Mo16 O19 Mo20 95.6(3) . . ? P8 O19 Mo16 128.8(5) . . ? P8 O19 Mo20 135.1(5) . . ? Mo19 O20 K8 98.5(3) . . ? Mo20 O20 K8 100.3(3) . . ? Mo20 O20 Mo19 148.5(5) . . ? K7 O21 K8 100.4(3) 2_656 . ? Mo19 O21 K7 126.1(5) . 2_656 ? Mo19 O21 K8 105.6(4) . . ? Mo19 O22 K2 150.2(4) . . ? P8 O23 Mo19 123.4(4) . . ? Mo18 O24 Mo19 121.1(4) . . ? Mo18 O25 K12 145.7(6) . . ? Mo17 O26 Mo18 93.4(3) . . ? P8 O26 Mo17 125.5(5) . . ? P8 O26 Mo18 128.5(5) . . ? Mo17 O27 Mo18 121.3(4) . . ? Mo17 O27 K5 126.8(5) . . ? Mo18 O27 K5 108.6(5) . . ? K12 O28 K17 76.1(3) . 2_656 ? Mo3 O28 K12 157.4(5) . . ? Mo3 O28 K17 120.8(5) . 2_656 ? Mo2 O30 Mo3 94.2(3) . . ? P5 O30 Mo2 130.0(5) . . ? P5 O30 Mo3 134.7(5) . . ? P5 O31 Mo4 120.6(4) . . ? Mo3 O33 Mo4 149.3(5) . . ? Mo4 O34 K2 155.8(4) . . ? P5 O35 K18 122.3(5) . . ? Mo1 O36 K18 137.1(5) . . ? Mo1 O36 Mo2 120.5(5) . . ? Mo2 O36 K18 99.7(4) . . ? Mo1 O38 K9 122.5(5) . . ? Mo1 O39 K9 91.9(3) . . ? Mo1 O39 Mo5 91.0(3) . . ? Mo5 O39 K9 102.6(3) . . ? P5 O39 K9 111.4(4) . . ? P5 O39 Mo1 125.4(5) . . ? P5 O39 Mo5 127.4(5) . . ? Mo5 O40 Mo1 123.1(4) . . ? Mo5 O41 K9 112.8(4) . . ? Mo5 O42 K13 127.0(5) . 1_655 ? Mo5 O43 Mo4 118.2(4) . . ? Mo7 O45 K14 98.9(4) . . ? Mo6 O46 K14 100.6(3) . . ? Mo7 O46 K14 89.9(3) . . ? Mo7 O46 Mo6 149.8(4) . . ? Mo7 O47 K15 97.1(3) . 1_655 ? Mo7 O47 Mo8 120.7(4) . . ? Mo8 O47 K15 118.1(3) . 1_655 ? Mo8 O49 K3 140.8(4) . . ? Mo8 O50 Mo7 95.2(3) . . ? P3 O50 Mo7 135.1(4) . . ? P3 O50 Mo8 128.6(4) . . ? Mo9 O51 Mo10 92.9(3) . . ? P3 O51 Mo9 125.8(4) . . ? P3 O51 Mo10 128.1(4) . . ? P3 O52 K10 133.4(4) . . ? P3 O53 Mo6 120.0(4) . . ? Mo13 O54 Na2 110.0(4) . . ? Mo13 O54 Na3 160.2(5) . . ? Na3 O54 Na2 76.6(3) . . ? K6 O55 K3 95.7(3) . . ? Mo13 O55 K3 98.4(3) . . ? Mo13 O55 K6 165.9(5) . . ? Mo13 O56 K3 112.3(3) . . ? Mo14 O56 K3 120.6(3) . . ? Mo14 O56 Mo13 122.9(4) . . ? Mo13 O57 Mo12 97.5(3) . . ? P2 O57 Mo12 133.6(4) . . ? P2 O57 Mo13 128.5(4) . . ? P2 O58 K3 125.7(4) . . ? P2 O59 Mo11 124.1(4) . . ? Mo14 O60 K10 93.3(3) . . ? Mo14 O60 Mo15 93.2(3) . . ? Mo15 O60 K10 91.5(3) . . ? P2 O60 K10 118.6(4) . . ? P2 O60 Mo14 124.8(4) . . ? P2 O60 Mo15 126.5(4) . . ? K10 O61 K19 66.0(3) . 1_556 ? Mo15 O61 K10 124.1(4) . . ? Mo15 O61 K19 132.4(5) . 1_556 ? Mo15 O62 Mo11 121.6(4) . . ? Mo14 O63 K4 122.3(4) . . ? Mo14 O63 Mo15 122.4(4) . . ? Mo15 O63 K4 112.5(3) . . ? Mo14 O64 Na2 110.0(4) . . ? Mo13 O65 Na2 97.4(3) . . ? Mo14 O65 Mo13 91.9(3) . . ? Mo14 O65 Na2 93.9(3) . . ? P1 O65 Mo13 128.2(4) . . ? P1 O65 Mo14 126.0(4) . . ? P1 O65 Na2 111.7(4) . . ? Mo12 O66 K15 110.0(3) . . ? P1 O66 K15 119.3(5) . . ? P1 O66 Mo12 120.6(4) . . ? Mo11 O67 Mo12 146.5(5) . . ? Mo12 O69 Na1 147.0(5) . . ? Mo13 O70 Mo12 123.0(4) . . ? P1 O71 K4 123.9(4) . . ? Mo15 O72 Mo11 94.2(3) . . ? P1 O72 Mo11 134.8(4) . . ? P1 O72 Mo15 130.0(4) . . ? K10 O73 K20 98.9(4) . . ? Mo14 O73 K10 122.8(4) . . ? Mo14 O73 K20 137.0(5) . . ? Mo10 O74 Mo9 123.0(4) . . ? Mo10 O75 K19 126.9(5) . 1_556 ? Mo11 O77 K1 152.9(4) . 1_556 ? Mo2 O79 K22 101.0(4) . 2_756 ? Mo2 O79 Mo3 124.1(4) . . ? Mo3 O79 K22 109.0(4) . 2_756 ? Mo10 O80 Mo6 120.1(4) . . ? Mo6 O81 K1 153.9(4) . 1_556 ? Mo6 O82 K14 106.2(4) . . ? K17 O83 K18 106.3(4) 2_656 . ? Mo2 O83 K17 124.0(5) . 2_656 ? Mo2 O83 K18 105.9(5) . . ? K11 O84 K4 108.1(4) 1_556 . ? Mo15 O84 K4 99.6(4) . . ? Mo15 O84 K11 136.7(5) . 1_556 ? Mo18 O85 K7 114.8(5) . 2_656 ? Mo18 O85 K5 94.9(5) . . ? K5 O85 K7 82.8(3) . 2_656 ? P8 O86 K9 153.1(6) . . ? Mo17 O89 Mo16 121.9(5) . . ? Mo2 O92 K22 99.2(4) . 2_756 ? C75 O94 K4 146.9(7) . 2_656 ? C77 O95 C76 116.5(9) . . ? C73 O97 C72 111.1(9) . . ? C73 O98 C48 120.1(9) . . ? C77 O101 C81 114.3(9) . . ? C82 O102 Na4 114.7(13) . 2_756 ? C78 O103 C55 119.0(10) . . ? C54 O104 K18 104.7(8) . 1_554 ? C36 O106 C52 120.9(9) . . ? C55 O107 C56 113.6(9) . . ? C35 O109 Na1 129.4(7) . 1_554 ? C34 O110 K1 137.3(7) . . ? C40 O111 C38 120.0(9) . . ? C39 O112 K14 95.8(12) . 1_554 ? C36 O113 C37 112.8(9) . . ? C36 O113 K14 131.1(7) . 1_554 ? C37 O113 K14 115.0(7) . 1_554 ? C42 O115 K2 137.2(6) . . ? C40 O116 C44 113.3(9) . . ? C45 O118 C43 117.6(8) . . ? C47 O120 K16 150.0(7) . 2_656 ? C45 O121 C49 113.1(8) . . ? C50 O122 K21 98.9(6) . 2_756 ? C67 O123 K2 108.2(6) . 2_646 ? C65 O125 C68 118.6(8) . . ? C62 O127 C63 112.4(8) . . ? C62 O128 C60 119.4(8) . . ? C108 O129 K1 118.0(6) . 2_646 ? C107 O130 Na1 150.3(7) . 2_647 ? C130 O131 C106 117.2(9) . . ? C68 O132 C104 113.8(9) . . ? C105 O133 K14 134.2(12) . 2_747 ? C129 O135 Na1 135.2(7) . 2_647 ? C126 O136 C130 113.8(9) . . ? C124 O138 C125 122.0(9) . . ? C136 O140 K11 110.2(7) . 1_556 ? C124 O141 C135 113.1(9) . . ? C131 O142 C132 119.6(9) . . ? C133 O144 K4 114.5(7) . . ? C139 O146 C131 112.4(9) . . ? C138 O147 Na4 115.8(10) . . ? C144 O148 C103 121.0(9) . . ? C102 O149 K16 111.2(7) . . ? C103 O151 C59 114.4(8) . . ? C58 O152 K7 142.2(7) . . ? C58 O152 K21 121.7(8) . . ? K21 O152 K7 95.8(5) . . ? C142 O155 C116 118.3(9) . . ? C140 O156 K17 98.8(12) . 1_655 ? C88 O157 C121 115.0(9) . . ? C88 O158 C87 119.0(8) . . ? C141 O159 K22 101.9(7) . . ? C119 O160 K21 143.7(7) . . ? C117 O161 K17 127.3(7) . 1_655 ? C142 O161 C117 114.8(8) . . ? C142 O161 K17 114.4(7) . 1_655 ? C120 O162 K16 99.6(7) . 1_655 ? C96 O163 C118 120.1(9) . . ? C97 O164 K21 140.5(7) . . ? C96 O166 C98 111.6(8) . . ? C95 O167 C100 118.5(8) . . ? C84 O169 K1 123.0(6) . . ? C86 O171 C85 112.3(8) . . ? C85 O173 C109 120.3(8) . . ? C113 O174 K2 114.1(6) . . ? C112 O176 C111 114.0(8) . . ? C110 O177 K8 119.3(9) . 1_655 ? C112 O178 C92 119.1(8) . . ? C95 O181 C93 112.3(8) . . ? C94 O182 Na3 120.5(9) . 1_655 ? C24 O183 K1 140.9(6) . . ? C25 O184 K19 107.8(7) . . ? C26 O185 C29 120.1(10) . . ? C26 O186 C27 112.8(8) . . ? C26 O186 K11 83.0(6) . . ? C27 O186 K11 155.8(7) . . ? C23 O188 C19 121.1(8) . . ? C33 O189 K11 123.7(15) . . ? C32 O190 C1 115.4(10) . . ? C2 O191 C1 121.4(10) . . ? C31 O192 K22 152.7(8) . . ? C17 O194 K8 110.7(7) . . ? C19 O195 C18 112.5(7) . . ? C20 O196 K1 127.0(5) . . ? C21 O197 K2 136.4(6) . . ? C13 O198 C22 119.1(8) . . ? C15 O199 Na3 136.8(8) . . ? C12 O200 K8 139.3(5) . . ? C13 O200 C12 113.1(7) . . ? C13 O200 K8 105.4(5) . . ? C16 O202 K6 118.0(6) . . ? C8 O203 C11 119.9(8) . . ? C7 O204 K16 126.3(8) . . ? C8 O205 C6 114.0(8) . . ? C9 O206 K3 123.5(6) . . ? C10 O207 K20 117.9(7) . . ? C3 O208 C5 118.2(9) . . ? C70 O209 K17 97.7(8) . . ? C3 O210 C69 114.7(9) . . ? C3 O210 K16 103.4(7) . . ? C69 O210 K16 139.9(7) . . ? C123 O211 K21 112.9(8) . . ? C4 O212 K5 137.1(7) . 2_646 ? C39 O214 K14 105.1(12) . 1_554 ? Na2 O4W K4 99.4(4) . . ? Na2 O5W K15 113.7(5) . . ? Na2 O5W Na3 86.1(4) . . ? Na3 O5W K15 117.3(5) . . ? Na3 O6W Na2 87.9(4) . . ? Na1 O7W K1 129.1(3) . 1_556 ? K19 O8W K1 148.7(4) . . ? K6 O13W K3 120.3(4) . . ? K6 O14W K9 99.7(4) . . ? K6 O15W K9 98.8(4) . . ? K18 O19W K9 105.4(4) . . ? K8 O22W K7 99.9(4) . 2_656 ? K3 O25W K10 90.7(3) . . ? K3 O25W K20 94.9(4) . . ? K10 O25W K20 81.8(3) . . ? K20 O26W K21 123.1(5) . . ? O66 P1 O65 110.2(4) . . ? O66 P1 O71 111.4(4) . . ? O66 P1 O72 107.8(4) . . ? O71 P1 O65 106.3(4) . . ? O71 P1 O72 110.3(4) . . ? O72 P1 O65 110.9(4) . . ? O58 P2 O57 108.3(4) . . ? O58 P2 O59 112.3(4) . . ? O58 P2 O60 109.3(4) . . ? O59 P2 O57 106.8(4) . . ? O59 P2 O60 108.7(4) . . ? O60 P2 O57 111.5(4) . . ? O50 P3 O52 109.8(4) . . ? O51 P3 O50 111.2(4) . . ? O51 P3 O52 106.6(4) . . ? O53 P3 O50 107.1(4) . . ? O53 P3 O51 111.9(4) . . ? O53 P3 O52 110.3(4) . . ? O4 P4 K15 91.2(3) . 1_655 ? O4 P4 O7 110.3(4) . . ? O5 P4 K15 83.6(3) . 1_655 ? O5 P4 O4 111.3(4) . . ? O5 P4 O7 107.2(4) . . ? O6 P4 K15 42.5(3) . 1_655 ? O6 P4 O4 110.4(4) . . ? O6 P4 O5 110.0(5) . . ? O6 P4 O7 107.6(4) . . ? O7 P4 K15 149.3(3) . 1_655 ? O31 P5 O30 108.2(4) . . ? O31 P5 O35 110.9(5) . . ? O31 P5 O39 109.5(5) . . ? O35 P5 O30 107.5(5) . . ? O35 P5 O39 109.2(5) . . ? O39 P5 O30 111.5(5) . . ? O8 P6 K22 162.5(4) . 2_756 ? O9 P6 K22 80.8(4) . 2_756 ? O9 P6 O8 110.6(4) . . ? O9 P6 O10 109.7(5) . . ? O9 P6 O11 110.0(5) . . ? O10 P6 K22 54.6(4) . 2_756 ? O10 P6 O8 108.1(4) . . ? O10 P6 O11 109.8(5) . . ? O11 P6 K22 78.2(4) . 2_756 ? O11 P6 O8 108.6(5) . . ? O13 P7 K7 100.4(4) . 2_656 ? O13 P7 O14 110.3(5) . . ? O13 P7 O15 109.0(5) . . ? O13 P7 O16 110.7(5) . . ? O13 P7 K5 153.2(4) . . ? O14 P7 K7 52.2(4) . 2_656 ? O14 P7 K5 42.9(4) . . ? O15 P7 K7 59.3(3) . 2_656 ? O15 P7 O14 104.7(5) . . ? O15 P7 K5 82.9(4) . . ? O16 P7 K7 148.6(4) . 2_656 ? O16 P7 O14 110.2(5) . . ? O16 P7 O15 111.8(5) . . ? O16 P7 K5 85.3(4) . . ? K5 P7 K7 64.30(18) . 2_656 ? O19 P8 O26 110.3(5) . . ? O23 P8 O19 106.9(5) . . ? O23 P8 O26 109.3(5) . . ? O86 P8 O19 109.0(5) . . ? O86 P8 O23 110.6(5) . . ? O86 P8 O26 110.7(5) . . ? K18 O1WB K17 111.8(6) 2_646 . ? K12 O1WA K17 93.5(6) 2_646 . ? K10 O23W K19 94.7(5) . 1_556 ? K10 O23W Na4 83.2(6) . . ? Na4 O23W K19 96.9(6) . 1_556 ? K7 K5 K21 61.1(2) 2_656 2_656 ? K22 K5 K7 116.6(4) 2_656 2_656 ? K22 K5 K21 112.5(4) 2_656 2_656 ? K22 K5 Mo17 100.3(4) 2_656 . ? K22 K5 Mo18 151.3(5) 2_656 . ? K22 K5 O14 83.3(4) 2_656 . ? K22 K5 O85 165.7(5) 2_656 . ? K22 K5 O212 98.5(5) 2_656 2_656 ? K22 K5 P7 96.7(4) 2_656 . ? Mo17 K5 K7 107.7(2) . 2_656 ? Mo17 K5 K21 146.9(3) . 2_656 ? Mo18 K5 K7 65.36(17) . 2_656 ? Mo18 K5 K21 93.7(3) . 2_656 ? Mo18 K5 Mo17 55.28(14) . . ? Mo18 K5 P7 58.37(16) . . ? O14 K5 K7 50.8(3) . 2_656 ? O14 K5 K21 108.6(4) . 2_656 ? O14 K5 Mo17 77.9(3) . . ? O14 K5 Mo18 77.1(3) . . ? O14 K5 O85 84.5(4) . . ? O14 K5 P7 23.5(2) . . ? O27 K5 K7 93.1(4) . 2_656 ? O27 K5 K21 123.2(4) . 2_656 ? O27 K5 K22 124.2(6) . 2_656 ? O27 K5 Mo17 23.9(3) . . ? O27 K5 Mo18 32.3(3) . . ? O27 K5 O14 81.3(4) . . ? O27 K5 O85 60.7(4) . . ? O27 K5 O212 102.5(5) . 2_656 ? O27 K5 P7 57.8(3) . . ? O85 K5 K7 49.4(3) . 2_656 ? O85 K5 K21 64.9(3) . 2_656 ? O85 K5 Mo17 84.2(3) . . ? O85 K5 Mo18 29.0(2) . . ? O85 K5 P7 74.4(3) . . ? O212 K5 K7 123.3(4) 2_656 2_656 ? O212 K5 K21 64.9(3) 2_656 2_656 ? O212 K5 Mo17 107.8(4) 2_656 . ? O212 K5 Mo18 103.3(3) 2_656 . ? O212 K5 O14 173.5(5) 2_656 . ? O212 K5 O85 92.9(4) 2_656 . ? O212 K5 P7 159.9(4) 2_656 . ? P7 K5 K7 59.34(17) . 2_656 ? P7 K5 K21 120.3(3) . 2_656 ? P7 K5 Mo17 56.36(15) . . ? C25 K19 Na4 147.5(5) . 1_554 ? K10 K19 C25 125.1(5) 1_554 . ? K10 K19 Na4 51.5(4) 1_554 1_554 ? O61 K19 C25 77.2(4) 1_554 . ? O61 K19 K10 49.7(3) 1_554 1_554 ? O61 K19 Na4 84.8(4) 1_554 1_554 ? O75 K19 C25 127.8(5) 1_554 . ? O75 K19 K10 105.0(4) 1_554 1_554 ? O75 K19 O61 154.6(5) 1_554 1_554 ? O75 K19 Na4 74.8(4) 1_554 1_554 ? O75 K19 O10W 55.0(4) 1_554 1_554 ? O184 K19 C25 22.6(3) . . ? O184 K19 K10 144.7(5) . 1_554 ? O184 K19 O61 95.1(4) . 1_554 ? O184 K19 O75 110.3(5) . 1_554 ? O184 K19 Na4 139.0(6) . 1_554 ? O184 K19 O10W 103.1(5) . 1_554 ? O8W K19 C25 65.7(4) . . ? O8W K19 K10 91.7(4) . 1_554 ? O8W K19 O61 82.5(4) . 1_554 ? O8W K19 O75 102.7(5) . 1_554 ? O8W K19 O184 81.3(4) . . ? O8W K19 Na4 138.8(6) . 1_554 ? O8W K19 O10W 157.6(6) . 1_554 ? O23W K19 C25 111.9(5) 1_554 . ? O23W K19 K10 40.2(3) 1_554 1_554 ? O23W K19 O61 45.5(3) 1_554 1_554 ? O23W K19 O75 115.8(6) 1_554 1_554 ? O23W K19 O184 118.4(6) 1_554 . ? O23W K19 O8W 123.0(6) 1_554 . ? O23W K19 Na4 41.0(4) 1_554 1_554 ? O23W K19 O10W 74.7(5) 1_554 1_554 ? O10W K19 C25 123.8(6) 1_554 . ? O10W K19 K10 96.4(5) 1_554 1_554 ? O10W K19 O61 118.4(5) 1_554 1_554 ? O10W K19 Na4 44.9(5) 1_554 1_554 ? K10 Na4 K19 61.2(4) . 1_556 ? O1 Na4 K10 85.2(6) . . ? O1 Na4 O102 115.8(6) . 2_746 ? O1 Na4 K19 95.6(5) . 1_556 ? O102 Na4 K10 149.7(7) 2_746 . ? O147 Na4 K10 98.2(6) . . ? O147 Na4 O1 121.0(7) . . ? O147 Na4 O102 52.8(6) . 2_746 ? O147 Na4 K19 137.3(5) . 1_556 ? O23W Na4 K10 46.0(4) . . ? O23W Na4 O1 123.8(7) . . ? O23W Na4 O102 120.3(7) . 2_746 ? O23W Na4 O147 96.0(5) . . ? O23W Na4 K19 42.1(4) . 1_556 ? O23W Na4 O10W 84.5(7) . . ? O10W Na4 K10 116.8(6) . . ? O10W Na4 O1 99.7(6) . . ? O10W Na4 O102 82.6(8) . 2_746 ? O10W Na4 O147 128.4(9) . . ? O10W Na4 K19 55.6(5) . 1_556 ? Na4 O10W K19 79.5(6) . 1_556 ? 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 C31 1.531(18) . ? C1 O190 1.391(16) . ? C1 O191 1.429(16) . ? C2 C4 1.507(18) . ? C2 C69 1.541(17) . ? C2 O191 1.417(16) . ? C3 C123 1.595(16) . ? C3 O208 1.364(14) . ? C3 O210 1.430(15) . ? C4 C123 1.527(18) . ? C4 O212 1.434(14) . ? C5 C6 1.477(17) . ? C5 C10 1.533(15) . ? C5 O208 1.471(14) . ? C6 C7 1.530(16) . ? C6 O205 1.478(14) . ? C7 O204 1.451(17) . ? C8 C9 1.531(15) . ? C8 O203 1.408(13) . ? C8 O205 1.409(13) . ? C9 C10 1.532(15) . ? C9 O206 1.422(13) . ? C10 O207 1.406(14) . ? C11 C12 1.510(15) . ? C11 C16 1.502(13) . ? C11 O203 1.424(13) . ? C12 C15 1.511(14) . ? C12 O200 1.463(12) . ? C13 C14 1.502(14) . ? C13 O198 1.397(12) . ? C13 O200 1.423(12) . ? C14 C16 1.553(14) . ? C14 O201 1.426(12) . ? C15 O199 1.441(15) . ? C16 O202 1.446(13) . ? C17 C18 1.517(14) . ? C17 O194 1.439(16) . ? C18 C22 1.513(14) . ? C18 O195 1.442(13) . ? C19 C20 1.518(14) . ? C19 O188 1.409(12) . ? C19 O195 1.426(12) . ? C20 C21 1.526(13) . ? C20 O196 1.420(12) . ? C21 C22 1.526(13) . ? C21 O197 1.410(12) . ? C22 O198 1.451(12) . ? C23 C24 1.499(14) . ? C23 C27 1.560(14) . ? C23 O188 1.404(12) . ? C24 C25 1.543(15) . ? C24 O183 1.449(13) . ? C25 C26 1.506(16) . ? C25 O184 1.419(13) . ? C25 K19 3.517(17) . ? C26 O185 1.391(15) . ? C26 O186 1.422(14) . ? C27 C28 1.474(15) . ? C27 O186 1.449(14) . ? C28 O187 1.425(15) . ? C29 C30 1.562(18) . ? C29 C32 1.570(17) . ? C29 O185 1.435(15) . ? C30 C31 1.453(19) . ? C30 O193 1.443(15) . ? C31 O192 1.438(16) . ? C32 C33 1.572(19) . ? C32 O190 1.389(16) . ? C33 O189 1.12(2) . ? C33 O217 1.22(3) . ? C34 C35 1.486(17) . ? C34 C38 1.534(15) . ? C34 O110 1.383(14) . ? C35 C36 1.574(16) . ? C35 O109 1.435(14) . ? C36 O106 1.406(15) . ? C36 O113 1.394(15) . ? C37 C38 1.519(17) . ? C37 C39 1.505(17) . ? C37 O113 1.449(15) . ? C38 O111 1.417(14) . ? C39 K14 3.447(16) 1_554 ? C39 O112 1.34(2) . ? C39 O214 1.37(2) . ? C40 C41 1.546(16) . ? C40 O111 1.399(14) . ? C40 O116 1.408(13) . ? C41 C42 1.454(16) . ? C41 O114 1.429(13) . ? C42 C43 1.534(15) . ? C42 O115 1.444(13) . ? C43 C44 1.519(15) . ? C43 O118 1.467(13) . ? C44 C51 1.544(16) . ? C44 O116 1.415(14) . ? C45 C46 1.558(15) . ? C45 O118 1.390(14) . ? C45 O121 1.407(13) . ? C46 C47 1.514(16) . ? C46 O119 1.442(13) . ? C47 C48 1.550(14) . ? C47 O120 1.415(13) . ? C48 C49 1.514(15) . ? C48 O98 1.408(14) . ? C49 C50 1.503(15) . ? C49 O121 1.442(13) . ? C50 K21 3.364(18) 2_756 ? C50 O122 1.485(15) . ? C51 O117 1.44(2) . ? C51 O218 1.32(2) . ? C52 C53 1.525(16) . ? C52 C56 1.484(17) . ? C52 O106 1.424(16) . ? C53 C54 1.522(18) . ? C53 O105 1.460(15) . ? C54 C55 1.533(18) . ? C54 K18 3.452(17) 1_554 ? C54 O104 1.392(16) . ? C55 O103 1.433(16) . ? C55 O107 1.408(16) . ? C56 C57 1.540(18) . ? C56 O107 1.446(17) . ? C57 O108 1.429(19) . ? C58 C59 1.475(15) . ? C58 O152 1.413(15) . ? C59 C60 1.546(16) . ? C59 O151 1.460(13) . ? C60 C61 1.513(15) . ? C60 O128 1.433(13) . ? C61 C102 1.530(15) . ? C61 O150 1.455(14) . ? C62 C67 1.506(15) . ? C62 O127 1.409(13) . ? C62 O128 1.398(13) . ? C63 C64 1.529(15) . ? C63 C65 1.543(14) . ? C63 O127 1.420(13) . ? C64 O126 1.392(15) . ? C65 C66 1.491(15) . ? C65 O125 1.414(13) . ? C66 C67 1.554(16) . ? C66 O124 1.398(13) . ? C67 O123 1.432(13) . ? C68 C108 1.545(16) . ? C68 O125 1.425(13) . ? C68 O132 1.426(14) . ? C69 C70 1.487(18) . ? C69 O210 1.437(17) . ? C70 O209 1.422(18) . ? C71 C72 1.481(16) . ? C71 O96 1.461(16) . ? C72 C76 1.587(17) . ? C72 O97 1.439(16) . ? C73 C74 1.510(16) . ? C73 O97 1.437(13) . ? C73 O98 1.379(13) . ? C74 C75 1.531(18) . ? C74 O93 1.409(14) . ? C75 C76 1.526(16) . ? C75 O94 1.461(14) . ? C76 O95 1.434(16) . ? C77 C80 1.537(18) . ? C77 O95 1.402(16) . ? C77 O101 1.424(15) . ? C78 C79 1.500(17) . ? C78 C81 1.528(19) . ? C78 O103 1.423(15) . ? C79 C80 1.489(17) . ? C79 O100 1.454(16) . ? C80 O99 1.436(15) . ? C81 C82 1.505(18) . ? C81 O101 1.435(15) . ? C82 O102 1.40(3) . ? C82 O213 1.71(3) . ? C83 C84 1.498(15) . ? C83 C87 1.520(15) . ? C83 O170 1.458(13) . ? C84 C85 1.492(15) . ? C84 O169 1.414(12) . ? C85 O171 1.423(13) . ? C85 O173 1.397(12) . ? C86 C87 1.496(16) . ? C86 C122 1.553(16) . ? C86 O171 1.420(14) . ? C87 O158 1.451(13) . ? C88 C89 1.528(17) . ? C88 O157 1.416(15) . ? C88 O158 1.419(14) . ? C89 C115 1.491(17) . ? C89 O153 1.430(15) . ? C90 C91 1.488(15) . ? C90 C95 1.528(16) . ? C90 O180 1.407(13) . ? C91 C92 1.522(14) . ? C91 O179 1.428(13) . ? C92 C93 1.528(16) . ? C92 O178 1.420(13) . ? C93 C94 1.521(16) . ? C93 O181 1.430(13) . ? C94 O182 1.395(16) . ? C95 O167 1.410(13) . ? C95 O181 1.430(13) . ? C96 C97 1.525(16) . ? C96 O163 1.374(15) . ? C96 O166 1.385(14) . ? C97 C101 1.524(16) . ? C97 O164 1.426(14) . ? C98 C99 1.490(16) . ? C98 C100 1.551(15) . ? C98 O166 1.437(14) . ? C99 O168 1.389(16) . ? C100 C101 1.516(15) . ? C100 O167 1.423(14) . ? C101 O165 1.437(13) . ? C102 C103 1.522(16) . ? C102 O149 1.434(14) . ? C103 O148 1.420(15) . ? C103 O151 1.419(13) . ? C104 C105 1.475(18) . ? C104 C106 1.514(16) . ? C104 O132 1.458(14) . ? C105 O133 1.44(2) . ? C105 O215 1.21(2) . ? C106 C107 1.538(15) . ? C106 O131 1.455(14) . ? C107 C108 1.558(15) . ? C107 O130 1.409(13) . ? C108 O129 1.417(14) . ? C109 C111 1.537(14) . ? C109 C114 1.488(14) . ? C109 O173 1.443(13) . ? C110 C111 1.545(14) . ? C110 O177 1.423(16) . ? C111 O176 1.463(13) . ? C112 C113 1.539(15) . ? C112 O176 1.397(13) . ? C112 O178 1.416(13) . ? C113 C114 1.502(15) . ? C113 O174 1.424(12) . ? C114 O175 1.433(12) . ? C115 C116 1.543(16) . ? C115 O154 1.427(15) . ? C116 C121 1.504(17) . ? C116 O155 1.448(15) . ? C117 C118 1.532(15) . ? C117 C120 1.497(16) . ? C117 O161 1.436(15) . ? C118 C119 1.497(16) . ? C118 O163 1.434(14) . ? C119 C141 1.520(16) . ? C119 O160 1.432(14) . ? C120 K16 3.452(14) 1_655 ? C120 O162 1.425(15) . ? C121 C140 1.456(18) . ? C121 O157 1.451(16) . ? C122 O172 1.401(19) . ? C123 O211 1.421(15) . ? C124 C143 1.573(17) . ? C124 O138 1.392(14) . ? C124 O141 1.398(14) . ? C125 C126 1.502(17) . ? C125 C128 1.506(16) . ? C125 O138 1.408(14) . ? C126 C127 1.518(17) . ? C126 O136 1.443(14) . ? C127 O137 1.365(18) . ? C128 C129 1.530(16) . ? C128 O134 1.410(15) . ? C129 C130 1.506(16) . ? C129 O135 1.415(13) . ? C130 O131 1.376(14) . ? C130 O136 1.452(14) . ? C131 C133 1.493(18) . ? C131 O142 1.405(14) . ? C131 O146 1.429(14) . ? C132 C135 1.560(17) . ? C132 C136 1.484(16) . ? C132 O142 1.415(16) . ? C133 C137 1.541(17) . ? C133 O144 1.426(14) . ? C134 C135 1.518(17) . ? C134 O143 1.43(2) . ? C135 O141 1.415(16) . ? C136 C143 1.505(18) . ? C136 K11 3.531(18) 1_556 ? C136 O140 1.460(15) . ? C137 C144 1.523(15) . ? C137 O145 1.426(15) . ? C138 C139 1.592(16) . ? C138 O147 1.344(18) . ? C139 C144 1.501(17) . ? C139 O146 1.422(15) . ? C140 K17 3.444(17) 1_655 ? C140 O156 1.42(3) . ? C140 O216 1.47(3) . ? C141 C142 1.531(15) . ? C141 O159 1.402(15) . ? C142 O155 1.395(14) . ? C142 O161 1.435(15) . ? C143 O139 1.431(15) . ? C144 O148 1.419(14) . ? K1 O77 2.798(8) 1_554 ? K1 O81 2.747(8) 1_554 ? K1 O110 3.025(8) . ? K1 O129 3.001(8) 2_656 ? K1 O169 3.136(8) . ? K1 O183 2.910(8) . ? K1 O196 3.091(7) . ? K1 O7W 2.825(8) 1_554 ? K1 O8W 3.157(9) . ? K2 O22 2.650(8) . ? K2 O34 2.679(8) . ? K2 O115 2.762(8) . ? K2 O123 2.928(9) 2_656 ? K2 O174 3.162(8) . ? K2 O197 2.860(8) . ? K2 O11W 2.992(9) . ? K3 O49 2.956(8) . ? K3 O55 3.428(9) . ? K3 O56 2.882(8) . ? K3 O58 2.695(8) . ? K3 O206 2.733(9) . ? K3 O13W 2.658(10) . ? K3 O25W 2.868(11) . ? K4 K11 4.872(14) 1_556 ? K4 O2 3.313(9) 1_455 ? K4 O63 2.767(8) . ? K4 O71 2.746(9) . ? K4 O84 3.279(10) . ? K4 O94 2.990(9) 2_646 ? K4 O144 2.709(9) . ? K4 O3W 2.718(11) . ? K4 O4W 2.805(11) . ? K6 K9 3.990(8) . ? K6 O17 2.420(10) . ? K6 O55 2.390(9) . ? K6 O202 2.722(10) . ? K6 O13W 2.374(10) . ? K6 O14W 2.362(11) . ? K6 O15W 2.368(11) . ? K7 K8 4.454(8) 2_646 ? K7 Mo18 3.967(5) 2_646 ? K7 Mo19 4.110(4) 2_646 ? K7 O14 2.995(11) 2_646 ? K7 O15 3.187(10) 2_646 ? K7 O21 2.871(10) 2_646 ? K7 O85 2.952(12) 2_646 ? K7 O152 2.826(10) . ? K7 O2W 2.665(16) . ? K7 O22W 3.046(14) 2_646 ? K7 P7 3.683(6) 2_646 ? K7 K5 3.858(12) 2_646 ? K8 K13 4.256(9) . ? K8 Mo20 3.776(5) . ? K8 O18 3.110(10) . ? K8 O20 2.956(10) . ? K8 O21 2.927(11) . ? K8 O177 3.013(13) 1_455 ? K8 O194 2.835(11) . ? K8 O200 3.145(9) . ? K8 O22W 2.769(14) . ? K9 O38 2.753(11) . ? K9 O39 3.112(10) . ? K9 O41 3.365(11) . ? K9 O86 2.762(10) . ? K9 O14W 2.844(12) . ? K9 O15W 2.870(12) . ? K9 O18W 2.906(14) . ? K9 O19W 2.946(13) . ? K10 O52 2.773(10) . ? K10 O60 3.246(10) . ? K10 O61 2.831(11) . ? K10 O73 2.879(11) . ? K10 O25W 3.341(13) . ? K10 O23W 2.196(11) . ? K10 K19 3.392(16) 1_556 ? K10 Na4 3.03(2) . ? K12 K16 2.801(12) 2_656 ? K12 K17 3.630(14) 2_656 ? K12 O25 2.731(11) . ? K12 O28 2.856(11) . ? K12 O17W 2.878(13) . ? K12 O1WA 2.211(18) 2_656 ? K13 Mo5 3.912(6) 1_455 ? K13 O9 2.803(11) 1_455 ? K13 O12 3.300(12) . ? K13 O13 2.634(11) . ? K13 O18 2.818(10) . ? K13 O42 2.634(11) 1_455 ? K14 K15 4.261(12) 1_655 ? K14 O6 2.870(11) . ? K14 O45 2.934(11) . ? K14 O46 3.088(11) . ? K14 O82 3.058(12) . ? K14 O112 3.04(2) 1_556 ? K14 O113 2.884(11) 1_556 ? K14 O133 3.10(2) 2_757 ? K14 O214 2.83(2) 1_556 ? K14 O16W 2.645(11) . ? K15 Mo7 4.033(8) 1_455 ? K15 O6 2.895(11) 1_455 ? K15 O47 3.328(11) 1_455 ? K15 O66 2.764(11) . ? K15 O5W 2.824(15) . ? K15 O21W 3.346(14) . ? K15 P4 3.829(9) 1_455 ? K16 O120 3.078(12) 2_646 ? K16 O149 2.864(13) . ? K16 O162 2.914(12) 1_455 ? K16 O204 2.722(14) . ? K16 O210 3.298(14) . ? K17 K18 4.488(15) 2_646 ? K17 Mo2 4.001(11) 2_646 ? K17 O28 3.028(14) 2_646 ? K17 O83 2.772(16) 2_646 ? K17 O156 2.93(2) 1_455 ? K17 O161 2.812(12) 1_455 ? K17 O209 2.799(16) . ? K17 O1WB 2.857(19) . ? K17 O1WA 2.745(17) . ? K18 O35 2.912(14) . ? K18 O36 2.830(14) . ? K18 O83 2.837(15) . ? K18 O104 2.825(16) 1_556 ? K18 O19W 2.775(16) . ? K18 O1WB 2.56(2) 2_656 ? O9W K22 2.934(19) . ? K20 O73 2.905(16) . ? K20 O207 2.754(15) . ? K20 O25W 3.367(16) . ? K20 O26W 2.784(18) . ? K21 O122 2.798(15) 2_746 ? K21 O152 2.666(15) . ? K21 O160 3.253(16) . ? K21 O164 3.237(16) . ? K21 O211 2.708(15) . ? K21 O26W 3.11(2) . ? K21 K5 4.14(2) 2_646 ? K22 Mo2 4.021(10) 2_746 ? K22 O10 2.997(14) 2_746 ? K22 O14 3.326(14) 2_646 ? K22 O79 3.199(13) 2_746 ? K22 O92 3.365(15) 2_746 ? K22 O159 2.706(14) . ? K22 O192 3.417(14) . ? K22 P6 3.610(12) 2_746 ? K22 K5 2.346(14) 2_646 ? K11 O84 2.727(16) 1_554 ? K11 O140 2.750(16) 1_554 ? K11 O186 3.391(16) . ? K11 O189 2.66(2) . ? Mo1 O11 2.325(9) . ? Mo1 O36 1.895(9) . ? Mo1 O37 1.698(10) . ? Mo1 O38 1.726(10) . ? Mo1 O39 2.347(8) . ? Mo1 O40 1.920(9) . ? Mo2 O11 2.331(8) . ? Mo2 O30 2.230(8) . ? Mo2 O36 1.957(10) . ? Mo2 O79 1.900(9) . ? Mo2 O83 1.725(9) . ? Mo2 O92 1.727(10) . ? Mo3 O10 2.241(8) . ? Mo3 O28 1.700(9) . ? Mo3 O29 1.695(9) . ? Mo3 O30 2.380(8) . ? Mo3 O33 1.880(7) . ? Mo3 O79 1.922(9) . ? Mo4 O8 2.281(8) . ? Mo4 O31 2.262(8) . ? Mo4 O32 1.708(8) . ? Mo4 O33 1.916(7) . ? Mo4 O34 1.698(7) . ? Mo4 O43 1.947(8) . ? Mo5 O8 2.183(8) . ? Mo5 O39 2.383(9) . ? Mo5 O40 1.919(9) . ? Mo5 O41 1.690(9) . ? Mo5 O42 1.712(9) . ? Mo5 O43 1.932(8) . ? Mo6 O7 2.335(7) . ? Mo6 O46 1.902(8) . ? Mo6 O53 2.283(8) . ? Mo6 O80 1.942(8) . ? Mo6 O81 1.710(7) . ? Mo6 O82 1.734(8) . ? Mo7 O6 2.254(7) . ? Mo7 O44 1.715(8) . ? Mo7 O45 1.705(8) . ? Mo7 O46 1.884(7) . ? Mo7 O47 1.903(7) . ? Mo7 O50 2.355(7) . ? Mo8 O3 1.949(8) . ? Mo8 O4 2.334(7) . ? Mo8 O47 1.955(8) . ? Mo8 O48 1.696(8) . ? Mo8 O49 1.719(7) . ? Mo8 O50 2.185(7) . ? Mo9 O1 1.708(9) . ? Mo9 O2 1.717(8) . ? Mo9 O3 1.905(7) . ? Mo9 O4 2.278(8) . ? Mo9 O51 2.311(7) . ? Mo9 O74 1.934(8) . ? Mo10 O7 2.189(8) . ? Mo10 O51 2.350(7) . ? Mo10 O74 1.909(8) . ? Mo10 O75 1.727(8) . ? Mo10 O76 1.715(8) . ? Mo10 O80 1.932(8) . ? Mo11 O59 2.239(7) . ? Mo11 O62 1.934(8) . ? Mo11 O67 1.892(8) . ? Mo11 O72 2.347(8) . ? Mo11 O77 1.720(8) . ? Mo11 O78 1.721(8) . ? Mo12 O57 2.313(8) . ? Mo12 O66 2.286(8) . ? Mo12 O67 1.905(8) . ? Mo12 O68 1.696(8) . ? Mo12 O69 1.699(8) . ? Mo12 O70 1.936(8) . ? Mo13 O54 1.711(8) . ? Mo13 O55 1.698(8) . ? Mo13 O56 1.943(8) . ? Mo13 O57 2.198(8) . ? Mo13 O65 2.376(7) . ? Mo13 O70 1.923(8) . ? Mo14 O56 1.898(8) . ? Mo14 O60 2.304(8) . ? Mo14 O63 1.916(8) . ? Mo14 O64 1.696(8) . ? Mo14 O65 2.318(8) . ? Mo14 O73 1.732(8) . ? Mo15 O60 2.347(7) . ? Mo15 O61 1.720(8) . ? Mo15 O62 1.892(8) . ? Mo15 O63 1.938(8) . ? Mo15 O72 2.210(7) . ? Mo15 O84 1.704(8) . ? Mo16 O12 1.955(10) . ? Mo16 O16 2.351(9) . ? Mo16 O19 2.200(8) . ? Mo16 O87 1.678(11) . ? Mo16 O88 1.708(10) . ? Mo16 O89 1.941(11) . ? Mo17 O16 2.344(9) . ? Mo17 O26 2.287(9) . ? Mo17 O27 1.911(10) . ? Mo17 O89 1.906(11) . ? Mo17 O90 1.689(11) . ? Mo17 O91 1.748(12) . ? Mo17 K5 3.773(10) . ? Mo18 O15 2.227(8) . ? Mo18 O24 1.927(9) . ? Mo18 O25 1.693(10) . ? Mo18 O26 2.340(10) . ? Mo18 O27 1.952(10) . ? Mo18 O85 1.686(10) . ? Mo18 K5 3.462(9) . ? Mo19 O15 2.355(8) . ? Mo19 O20 1.927(8) . ? Mo19 O21 1.702(9) . ? Mo19 O22 1.719(8) . ? Mo19 O23 2.193(8) . ? Mo19 O24 1.939(9) . ? Mo20 O12 1.904(8) . ? Mo20 O13 2.256(8) . ? Mo20 O17 1.722(8) . ? Mo20 O18 1.699(9) . ? Mo20 O19 2.331(9) . ? Mo20 O20 1.880(8) . ? Na1 O69 2.359(9) . ? Na1 O109 2.321(9) 1_556 ? Na1 O130 2.468(9) 2_657 ? Na1 O135 2.515(9) 2_657 ? Na1 O7W 2.382(9) . ? Na1 O12W 2.365(10) . ? Na2 O54 2.636(11) . ? Na2 O64 2.489(11) . ? Na2 O65 2.414(10) . ? Na2 O4W 2.351(12) . ? Na2 O5W 2.286(12) . ? Na2 O6W 2.324(13) . ? Na3 O54 2.560(11) . ? Na3 O182 2.360(13) 1_455 ? Na3 O199 2.347(12) . ? Na3 O5W 2.429(13) . ? Na3 O6W 2.318(13) . ? O1 Na4 2.792(17) . ? O4 P4 1.545(8) . ? O5 P4 1.544(8) . ? O6 P4 1.523(8) . ? O7 P4 1.555(7) . ? O8 P6 1.560(8) . ? O9 P6 1.508(8) . ? O10 P6 1.523(8) . ? O11 P6 1.535(9) . ? O13 P7 1.516(9) . ? O14 P7 1.552(9) . ? O14 K5 2.647(13) . ? O15 P7 1.531(9) . ? O16 P7 1.521(9) . ? O19 P8 1.542(9) . ? O23 P8 1.510(9) . ? O26 P8 1.551(9) . ? O27 K5 2.304(13) . ? O30 P5 1.532(8) . ? O31 P5 1.526(8) . ? O35 P5 1.529(9) . ? O39 P5 1.531(9) . ? O50 P3 1.540(7) . ? O51 P3 1.536(7) . ? O52 P3 1.557(8) . ? O53 P3 1.503(8) . ? O57 P2 1.552(8) . ? O58 P2 1.530(7) . ? O59 P2 1.534(8) . ? O60 P2 1.551(8) . ? O61 K19 3.348(16) 1_556 ? O65 P1 1.547(8) . ? O66 P1 1.514(8) . ? O71 P1 1.525(8) . ? O72 P1 1.546(8) . ? O75 K19 2.962(17) 1_556 ? O85 K5 2.882(14) . ? O86 P8 1.507(9) . ? O102 Na4 2.97(3) 2_756 ? O147 Na4 2.701(19) . ? O184 K19 2.814(16) . ? O212 K5 2.509(13) 2_646 ? O8W K19 2.752(16) . ? P7 K5 3.565(10) . ? O23W K19 2.412(16) 1_556 ? O23W Na4 2.360(14) . ? K19 Na4 3.57(2) 1_554 ? K19 O10W 3.00(2) 1_554 ? Na4 O10W 2.56(3) . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.97(3) 2 0.03(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 -0.761 -0.019 0.888 469.0 106.5 ? 2 0.005 0.089 0.176 140.9 51.7 ? 3 0.003 0.151 0.766 14.4 1.2 ? 4 -0.996 0.203 0.420 461.1 93.0 ? 5 0.125 0.368 0.788 66.9 21.3 ? 6 -0.054 0.481 0.112 469.0 105.7 ? 7 -0.005 0.589 0.824 140.9 52.1 ? 8 -0.003 0.651 0.234 14.4 1.2 ? 9 -0.923 0.703 0.580 461.1 92.6 ? 10 -0.125 0.868 0.212 66.9 21.4 ? 11 0.236 0.302 0.184 92.8 40.2 ? 12 0.764 0.802 0.816 92.8 40.2 ?