#------------------------------------------------------------------------------ #$Date: 2020-04-23 02:03:02 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240378.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_7240378 loop_ _publ_author_name 'Yang, Peng' 'Alshankiti, Buthainah' 'Khashab, Niveen M.' _publ_section_title ; Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00397B _journal_year 2020 _chemical_absolute_configuration unk _chemical_formula_moiety 'C96 H110 K20 Mo20 Na1.5 O193 P8' _chemical_formula_sum 'C96 H110 K20 Mo20 Na1.5 O193 P8' _chemical_formula_weight 7334.88 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'I 2y' _space_group_name_H-M_alt 'I 1 2 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-07-13 _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 111.956(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 36.048(2) _cell_length_b 16.1202(9) _cell_length_c 47.517(3) _cell_measurement_reflns_used 9700 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 28.28 _cell_measurement_theta_min 2.50 _cell_volume 25609(3) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 130.15 _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 0.0357 _diffrn_reflns_av_unetI/netI 0.0189 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_number 396465 _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 1.876 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.435 _exptl_absorpt_correction_T_max 0.5633 _exptl_absorpt_correction_T_min 0.4977 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1204 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8835. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.902 _exptl_crystal_description block _exptl_crystal_F_000 14346 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _refine_diff_density_max 3.244 _refine_diff_density_min -2.062 _refine_diff_density_rms 0.173 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.07(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 3091 _refine_ls_number_reflns 45079 _refine_ls_number_restraints 14615 _refine_ls_restrained_S_all 0.965 _refine_ls_R_factor_all 0.0454 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+529.6580P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1223 _refine_ls_wR_factor_ref 0.1226 _reflns_Friedel_coverage 0.926 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 44527 _reflns_number_total 45079 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00397b2.cif _cod_data_source_block 1_a_CCDC4 _cod_original_formula_sum 'C96 H110 K20 Mo20 Na1.50 O193 P8' _cod_database_code 7240378 _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 0.813 _shelx_estimated_absorpt_t_min 0.707 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.93(3) 0.07(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H) groups 3. Restrained distances C94-H75 1.5 with sigma of 0.02 C75-C94 0.01 with sigma of 1.6 C76-C73 1.52 with sigma of 0.02 C73-C74 1.52 with sigma of 0.02 C94-C75 1.52 with sigma of 0.02 O66-C75 1.44 with sigma of 0.02 C96-O66 1.44 with sigma of 0.02 C94-O67 1.44 with sigma of 0.02 C74-C96 1.45 with sigma of 0.02 C75-C76 1.46 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim 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 C18: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 K1 \\sim K2 \\sim K3 \\sim K4 \\sim K5 \\sim K6 \\sim K7 \\sim K8 \\sim K9 \\sim K10 \\sim K11 \\sim K12 \\sim K13 \\sim K14 \\sim K15 \\sim K16 \\sim K17 \\sim K18 \\sim K19A \\sim K20 \\sim K21 \\sim K19B: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 Na1 \\sim Na2: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 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 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 O19W \\sim O1W \\sim O2W \\sim O3W \\sim O4W \\sim O5W \\sim O6W \\sim O7W \\sim O8W \\sim O9W \\sim O10W \\sim O11W \\sim O12W \\sim O13W \\sim O16W \\sim O17W \\sim O18W \\sim O20W \\sim O15W \\sim O14W \\sim O21W \\sim O15: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.01 O63 \\sim C73 \\sim C74 \\sim O64 \\sim C96 \\sim O66 \\sim C75 \\sim C94 \\sim O67 \\sim C76 \\sim O68 \\sim C78 \\sim C82 \\sim O71 \\sim O72 \\sim C81 \\sim C80 \\sim O69 \\sim C79 \\sim O73 \\sim C83 \\sim O70 \\sim C89 \\sim O74 \\sim O75 \\sim C90 \\sim C91 \\sim O76 \\sim C93 \\sim C92 \\sim C95 \\sim O77 \\sim O82 \\sim C84 \\sim O81 \\sim C87 \\sim C88 \\sim O80 \\sim O65 \\sim C77 \\sim C86 \\sim C85 \\sim O79 \\sim O78: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.01 C17 \\sim O16 \\sim C16 \\sim C21 \\sim O12 \\sim O14 \\sim C15 \\sim C13 \\sim C14 \\sim O18 \\sim O21 \\sim O11 \\sim C6 \\sim O20 \\sim C7 \\sim C24 \\sim C22 \\sim O17 \\sim O19 \\sim O7 \\sim C4 \\sim C5 \\sim C10 \\sim C3 \\sim O9 \\sim C2 \\sim C1 \\sim O10 \\sim O3 \\sim O8 \\sim C9 \\sim C8 \\sim O2 \\sim C12 \\sim O1 \\sim O5 \\sim O4 \\sim C11 \\sim C23 \\sim O6 \\sim C19 \\sim C20 \\sim O13 \\sim C18 \\sim O15: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.01 O62 \\sim C72 \\sim C58 \\sim O52 \\sim C60 \\sim C69 \\sim O51 \\sim C57 \\sim C56 \\sim O50 \\sim C55 \\sim O49 \\sim O48 \\sim O47 \\sim C49 \\sim C53 \\sim C52 \\sim C54 \\sim O43 \\sim O44 \\sim O45 \\sim C51 \\sim C66 \\sim C50 \\sim C71 \\sim O61 \\sim O46 \\sim O53 \\sim C59 \\sim C70 \\sim C63 \\sim C62 \\sim O55 \\sim O54 \\sim C61 \\sim O57 \\sim C64 \\sim C67 \\sim O60 \\sim O58 \\sim C65 \\sim C68 \\sim O59: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.01 O33 \\sim C44 \\sim O31 \\sim C41 \\sim C39 \\sim O27 \\sim C40 \\sim O32 \\sim O34 \\sim C42 \\sim C43 \\sim O38 \\sim C37 \\sim C35 \\sim C47 \\sim O39 \\sim O42 \\sim O35 \\sim C36 \\sim O37 \\sim O36 \\sim C38 \\sim C34 \\sim C48 \\sim O40 \\sim O25 \\sim C26 \\sim C25 \\sim O26 \\sim C27 \\sim O22 \\sim O23 \\sim O24 \\sim C29 \\sim C28 \\sim C45 \\sim O41 \\sim C31 \\sim C30 \\sim O30 \\sim C46 \\sim C33 \\sim O28 \\sim C32 \\sim O29: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.01 Uanis(K19A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 5. Others Fixed Sof: O11(0.5) O21(0.5) O39(0.5) O42(0.5) K19A(0.5) K20(0.5) K21(0.5) Na2(0.5) K19B(0.5) 6.a Ternary CH refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69), C71(H71), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C96(H96) 6.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C23(H23A,H23B), C44(H44A,H44B), C45(H45A,H45B), C48(H48A, H48B), C54(H54A,H54B), C68(H68A,H68B), C70(H70A,H70B), C72(H72A,H72B), C83(H83A,H83B), C88(H88A,H88B), C94(H94A,H94B), C95(H95A,H95B), C18(H18A,H18B) 6.c Idealised tetrahedral OH refined as rotating group: O67(H67A), O15(H15A) ; _shelx_res_file ; TITL 1 in C2 New: I2 1_a.res created by SHELXL-2018/1 at 15:08:53 on 13-Jul-2019 CELL 0.71073 36.048 16.1202 47.517 90 111.956 90 ZERR 4 0.002 0.0009 0.003 0 0.004 0 LATT -2 SYMM -X,+Y,-Z SFAC C H K Mo Na O P UNIT 384 440 80 80 6 772 32 DFIX 1.5 C94 H75 DFIX 0.01 1.6 C75 C94 DFIX 1.52 C76 C73 DFIX 1.52 C73 C74 DFIX 1.52 C94 C75 DFIX 1.44 O66 C75 DFIX 1.44 C96 O66 DFIX 1.44 C94 O67 DFIX 1.45 C74 C96 DFIX 1.46 C75 C76 SIMU 0.01 0.02 5 $C SIMU 0.01 0.02 5 $K SIMU 0.01 0.02 5 $Na SIMU 0.01 0.01 5 $O SIMU 0.01 0.01 5 O63 C73 C74 O64 C96 O66 C75 C94 O67 C76 O68 C78 C82 O71 = O72 C81 C80 O69 C79 O73 C83 O70 C89 O74 O75 C90 C91 O76 C93 C92 C95 O77 O82 = C84 O81 C87 C88 O80 O65 C77 C86 C85 O79 O78 SIMU 0.01 0.01 5 C17 O16 C16 C21 O12 O14 C15 C13 C14 O18 O21 O11 C6 O20 C7 = C24 C22 O17 O19 O7 C4 C5 C10 C3 O9 C2 C1 O10 O3 O8 C9 C8 O2 C12 O1 O5 O4 = C11 C23 O6 C19 C20 O13 C18 O15 SIMU 0.01 0.01 5 O62 C72 C58 O52 C60 C69 O51 C57 C56 O50 C55 O49 O48 O47 = C49 C53 C52 C54 O43 O44 O45 C51 C66 C50 C71 O61 O46 O53 C59 C70 C63 C62 O55 = O54 C61 O57 C64 C67 O60 O58 C65 C68 O59 SIMU 0.01 0.01 5 O33 C44 O31 C41 C39 O27 C40 O32 O34 C42 C43 O38 C37 C35 = C47 O39 O42 O35 C36 O37 O36 C38 C34 C48 O40 O25 C26 C25 O26 C27 O22 O23 O24 = C29 C28 C45 O41 C31 C30 O30 C46 C33 O28 C32 O29 ISOR 0.001 0.002 K19A L.S. 20 PLAN 20 SIZE 0.15 0.16 0.26 TEMP -143 FREE Mo9 K7 FREE P3 K7 FREE Mo19 K3 FREE K7 C2 FREE K7 Mo8 FREE K7 K2 FREE K7 Mo3 FREE K7 P1 FREE K19A P4 FREE K19A Mo8 FREE K12 C34 FREE K12 Mo5 FREE K3 K7 FREE K3 K20 FREE K8 K13 FREE K8 K15 FREE K8 Mo14 FREE K8 P7 FREE K13 C12 FREE K13 K4 FREE K13 K3 FREE K13 P7 FREE K13 Mo13 FREE K4 K3 FREE K4 K10 FREE K4 K20 FREE K4 Mo13 FREE K4 Mo19 FREE K4 Mo20 FREE K4 Mo12 FREE K4 P7 FREE K4 P6 FREE K10 K12 FREE K6 K17 FREE K6 O124 FREE K6 C56 FREE K20 K7 FREE Na2 Mo20 FREE Na2 K10 FREE Na2 K1 FREE H2 K7 FREE H34 K12 FREE C67 K11 bloc 1 CONF ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 50 OMIT 0 0 4 OMIT -4 0 2 OMIT 8 0 8 OMIT 16 0 8 OMIT 6 0 0 OMIT -4 0 6 OMIT 4 0 10 OMIT 2 0 6 OMIT -6 0 4 OMIT 2 0 22 OMIT -14 0 28 OMIT -7 0 5 OMIT 2 1 3 OMIT 2 -1 3 OMIT -14 0 26 REM REM REM WGHT 0.059200 529.657959 BASF 0.06825 FVAR 0.06073 O1 6 0.613493 0.132536 0.661640 11.00000 0.01668 0.01879 = 0.02219 -0.00066 0.00966 -0.00129 O2 6 0.528222 0.135209 0.646456 11.00000 0.01487 0.01539 = 0.02154 0.00051 0.00829 -0.00129 O3 6 0.486534 0.270435 0.613265 11.00000 0.01676 0.01991 = 0.01753 -0.00113 0.00757 -0.00171 O4 6 0.617648 0.260970 0.623871 11.00000 0.01714 0.01898 = 0.02163 0.00083 0.00723 -0.00170 O5 6 0.589362 0.353865 0.647804 11.00000 0.01714 0.01244 = 0.02619 -0.00213 0.00606 0.00049 O6 6 0.526520 0.450236 0.649490 11.00000 0.02962 0.02903 = 0.03380 -0.00211 0.00450 0.00075 O7 6 0.357899 0.255907 0.542392 11.00000 0.01956 0.01929 = 0.01566 -0.00409 0.00521 0.00419 O8 6 0.448595 0.157421 0.638640 11.00000 0.01833 0.02182 = 0.01579 0.00399 0.00377 0.00019 O9 6 0.369926 0.148128 0.592780 11.00000 0.01821 0.01824 = 0.02277 0.00050 0.00704 -0.00214 O10 6 0.435475 0.365492 0.605506 11.00000 0.01807 0.01535 = 0.01880 -0.00250 0.00456 -0.00117 PART 2 O11 6 0.369357 0.467750 0.575382 10.50000 0.02712 0.02086 = 0.02519 -0.00139 0.00146 0.00244 PART 0 O12 6 0.276509 0.143321 0.402264 11.00000 0.02376 0.01455 = 0.01844 0.00056 0.00971 -0.00423 O13 6 0.674852 0.132213 0.634711 11.00000 0.01666 0.01567 = 0.02207 -0.00071 0.01009 -0.00138 O14 6 0.317667 0.263525 0.441496 11.00000 0.02149 0.01950 = 0.01775 -0.00324 0.01053 -0.00033 O16 6 0.307223 0.356156 0.401707 11.00000 0.01944 0.01346 = 0.02116 0.00440 0.01015 0.00239 O17 6 0.284173 0.128855 0.462817 11.00000 0.02421 0.01424 = 0.01804 -0.00270 0.00853 -0.00165 O18 6 0.275684 0.445290 0.455218 11.00000 0.03281 0.02282 = 0.02895 0.00254 0.00394 0.00418 O19 6 0.302828 0.125528 0.526133 11.00000 0.02213 0.01678 = 0.01859 -0.00331 0.00940 0.00204 O20 6 0.309475 0.349376 0.511240 11.00000 0.02228 0.01380 = 0.02071 -0.00335 0.00402 0.00523 PART 1 O21 6 0.424625 0.480003 0.558848 10.50000 0.02408 0.01744 = 0.02505 -0.00023 0.00082 0.00193 PART 0 C1 1 0.457048 0.300432 0.623068 11.00000 0.01607 0.01870 = 0.01883 -0.00136 0.00574 0.00057 AFIX 13 H1 2 0.470242 0.320229 0.644463 11.00000 -1.20000 AFIX 0 C2 1 0.428130 0.226837 0.622531 11.00000 0.01948 0.02036 = 0.01989 0.00000 0.00614 -0.00059 AFIX 13 H2 2 0.410850 0.247103 0.633371 11.00000 -1.20000 AFIX 0 C3 1 0.400518 0.204997 0.591069 11.00000 0.01954 0.01731 = 0.02023 0.00068 0.00650 0.00165 AFIX 13 H3 2 0.416075 0.177336 0.580152 11.00000 -1.20000 AFIX 0 C4 1 0.378931 0.281102 0.572950 11.00000 0.02167 0.01828 = 0.02028 -0.00159 0.00315 0.00129 AFIX 13 H4 2 0.359815 0.303910 0.581745 11.00000 -1.20000 AFIX 0 C5 1 0.411161 0.345357 0.575302 11.00000 0.02131 0.02084 = 0.02153 -0.00048 0.00530 0.00376 AFIX 13 H5 2 0.428399 0.323947 0.564602 11.00000 -1.20000 AFIX 0 C6 1 0.393068 0.426322 0.561445 11.00000 0.02495 0.01944 = 0.02377 0.00021 0.00267 -0.00189 C7 1 0.317582 0.274652 0.529019 11.00000 0.02171 0.01776 = 0.02039 -0.00254 0.00556 0.00179 AFIX 13 H7 2 0.306815 0.281539 0.545460 11.00000 -1.20000 AFIX 0 C8 1 0.548622 0.198021 0.636169 11.00000 0.01779 0.01605 = 0.01945 -0.00038 0.00803 -0.00060 AFIX 13 H8 2 0.548615 0.182650 0.615778 11.00000 -1.20000 AFIX 0 C9 1 0.526615 0.278121 0.634035 11.00000 0.01392 0.01636 = 0.01829 0.00222 0.00837 -0.00049 AFIX 13 H9 2 0.526287 0.291326 0.654504 11.00000 -1.20000 AFIX 0 C10 1 0.549139 0.346988 0.625125 11.00000 0.01731 0.02016 = 0.02203 -0.00056 0.00717 -0.00003 AFIX 13 H10 2 0.550969 0.332237 0.605244 11.00000 -1.20000 AFIX 0 C11 1 0.612568 0.279664 0.651323 11.00000 0.01505 0.01682 = 0.02344 -0.00072 0.00801 0.00031 AFIX 13 H11 2 0.639354 0.287742 0.667876 11.00000 -1.20000 AFIX 0 C12 1 0.591712 0.206400 0.658951 11.00000 0.01693 0.01743 = 0.01908 0.00071 0.00863 -0.00070 AFIX 13 H12 2 0.590348 0.217789 0.679229 11.00000 -1.20000 AFIX 0 C13 1 0.323678 0.344468 0.486725 11.00000 0.02353 0.01803 = 0.02370 -0.00322 0.00331 0.00250 AFIX 13 H13 2 0.352858 0.330868 0.495251 11.00000 -1.20000 AFIX 0 C14 1 0.317929 0.428547 0.470884 11.00000 0.02870 0.01921 = 0.02470 -0.00064 0.00454 -0.00015 AFIX 23 H14A 2 0.330148 0.472596 0.486048 11.00000 -1.20000 H14B 2 0.331417 0.428553 0.456162 11.00000 -1.20000 AFIX 0 C15 1 0.301538 0.275869 0.465303 11.00000 0.01836 0.01665 = 0.01707 0.00173 0.01101 0.00017 AFIX 13 H15 2 0.272225 0.287994 0.456229 11.00000 -1.20000 AFIX 0 C16 1 0.292548 0.286911 0.411827 11.00000 0.02132 0.01693 = 0.02274 -0.00323 0.01074 0.00033 AFIX 13 H16 2 0.265372 0.300095 0.411685 11.00000 -1.20000 AFIX 0 C17 1 0.347106 0.346682 0.401128 11.00000 0.02289 0.01959 = 0.02315 -0.00009 0.00872 0.00020 AFIX 13 H17 2 0.365828 0.327899 0.421563 11.00000 -1.20000 AFIX 0 C19 1 0.656415 0.276738 0.622688 11.00000 0.01037 0.01855 = 0.02134 -0.00080 0.00581 -0.00227 AFIX 13 H19 2 0.675744 0.293758 0.643157 11.00000 -1.20000 AFIX 0 C20 1 0.670473 0.197160 0.612677 11.00000 0.01777 0.01570 = 0.01776 -0.00226 0.00988 -0.00217 AFIX 13 H20 2 0.650283 0.179590 0.592613 11.00000 -1.20000 AFIX 0 C21 1 0.289209 0.212314 0.390538 11.00000 0.01757 0.01570 = 0.01499 -0.00155 0.00782 -0.00100 PART 2 AFIX 13 H21 2 0.268654 0.225329 0.370071 11.00000 -1.20000 AFIX 0 PART 0 C22 1 0.309217 0.193850 0.481913 11.00000 0.02368 0.01327 = 0.01821 0.00276 0.00600 0.00080 AFIX 13 H22 2 0.338125 0.178465 0.488728 11.00000 -1.20000 AFIX 0 C23 1 0.530876 0.432505 0.622494 11.00000 0.02191 0.01981 = 0.02512 0.00127 0.00764 0.00099 AFIX 23 H23A 2 0.548455 0.474147 0.618452 11.00000 -1.20000 H23B 2 0.504513 0.433896 0.605540 11.00000 -1.20000 AFIX 0 C24 1 0.296279 0.200120 0.509210 11.00000 0.02082 0.01613 = 0.02024 0.00096 0.01100 0.00127 AFIX 13 H24 2 0.266895 0.211665 0.501180 11.00000 -1.20000 AFIX 0 O22 6 0.524574 0.546934 0.858983 11.00000 0.01918 0.01487 = 0.01979 0.00451 0.00511 0.00088 O23 6 0.605716 0.530176 0.894837 11.00000 0.01607 0.02032 = 0.01619 -0.00102 0.00823 -0.00195 O24 6 0.603208 0.404474 0.933746 11.00000 0.01854 0.02144 = 0.01719 0.00012 0.00978 -0.00180 O25 6 0.473292 0.425213 0.869851 11.00000 0.01622 0.01849 = 0.01981 0.00127 0.00428 -0.00122 O26 6 0.569424 0.316854 0.893298 11.00000 0.01971 0.01730 = 0.01769 0.00017 0.00698 0.00124 O27 6 0.325015 0.417118 0.965933 11.00000 0.01983 0.01833 = 0.01738 -0.00142 0.00929 -0.00652 O28 6 0.664786 0.532489 0.951316 11.00000 0.02212 0.02172 = 0.01755 0.00243 0.00709 -0.00259 O29 6 0.716440 0.530943 1.012483 11.00000 0.03167 0.02890 = 0.01929 -0.00228 0.00654 -0.00138 O30 6 0.681062 0.314916 1.001147 11.00000 0.03522 0.02488 = 0.01847 0.00088 0.01240 0.00665 O31 6 0.309952 0.341166 0.889310 11.00000 0.02077 0.01544 = 0.01796 -0.00179 0.00853 -0.00093 O32 6 0.292895 0.558042 0.929482 11.00000 0.02141 0.01682 = 0.01829 -0.00327 0.00618 -0.00216 O33 6 0.278417 0.243021 0.926498 11.00000 0.03718 0.02866 = 0.03527 0.00442 0.00616 -0.01334 O34 6 0.302377 0.563765 0.872016 11.00000 0.01988 0.01895 = 0.02370 0.00083 0.00980 -0.00184 O35 6 0.416827 0.350798 0.841611 11.00000 0.01983 0.01689 = 0.02017 -0.00366 0.00718 -0.00145 O36 6 0.440475 0.569339 0.840092 11.00000 0.01427 0.01724 = 0.02009 0.00176 0.00799 -0.00167 O37 6 0.372167 0.573569 0.857805 11.00000 0.01683 0.01894 = 0.02365 0.00217 0.00732 0.00350 O38 6 0.357446 0.430604 0.884379 11.00000 0.01602 0.01708 = 0.01906 -0.00154 0.00637 0.00014 PART 1 O39 6 0.347602 0.252419 0.837387 10.50000 0.02302 0.02172 = 0.02629 0.00131 0.00542 -0.00211 PART 0 O40 6 0.497350 0.232737 0.848761 11.00000 0.02085 0.02129 = 0.02247 -0.00032 0.00914 -0.00033 O41 6 0.641403 0.209052 0.946646 11.00000 0.04799 0.03717 = 0.03753 -0.00239 0.00502 -0.00103 PART 2 O42 6 0.400819 0.204027 0.863541 10.50000 0.02301 0.02126 = 0.03009 -0.00050 0.00659 -0.00001 PART 0 C25 1 0.529433 0.330605 0.891367 11.00000 0.01868 0.02016 = 0.01587 -0.00087 0.01011 0.00210 AFIX 13 H25 2 0.529602 0.344474 0.911926 11.00000 -1.20000 AFIX 0 C26 1 0.511595 0.405391 0.869196 11.00000 0.01743 0.01659 = 0.01667 -0.00084 0.00766 -0.00037 AFIX 13 H26 2 0.508887 0.390049 0.848125 11.00000 -1.20000 AFIX 0 C27 1 0.537704 0.478090 0.879562 11.00000 0.01737 0.01632 = 0.01802 0.00297 0.00802 0.00016 AFIX 13 H27 2 0.537729 0.495567 0.899762 11.00000 -1.20000 AFIX 0 C28 1 0.580439 0.461171 0.882800 11.00000 0.01837 0.01685 = 0.01671 0.00045 0.00619 -0.00214 AFIX 13 H28 2 0.580604 0.448717 0.862230 11.00000 -1.20000 AFIX 0 C29 1 0.596377 0.384542 0.903118 11.00000 0.02427 0.01998 = 0.01385 0.00188 0.00885 -0.00265 AFIX 13 H29 2 0.622421 0.367860 0.901842 11.00000 -1.20000 AFIX 0 C30 1 0.640579 0.325550 0.979221 11.00000 0.03087 0.02105 = 0.01912 0.00114 0.00859 -0.00025 AFIX 13 H30 2 0.623576 0.347875 0.989968 11.00000 -1.20000 AFIX 0 C31 1 0.642453 0.389941 0.956272 11.00000 0.02609 0.02020 = 0.01815 -0.00144 0.00911 0.00024 AFIX 13 H31 2 0.660031 0.368179 0.945915 11.00000 -1.20000 AFIX 0 C32 1 0.659797 0.471981 0.971694 11.00000 0.02564 0.01893 = 0.01647 0.00325 0.01039 -0.00119 AFIX 13 H32 2 0.641640 0.495202 0.981296 11.00000 -1.20000 AFIX 0 C33 1 0.699989 0.455849 0.995984 11.00000 0.02719 0.02495 = 0.01869 -0.00147 0.01033 0.00508 AFIX 13 H33 2 0.718370 0.436641 0.985929 11.00000 -1.20000 AFIX 0 C34 1 0.440782 0.421738 0.842736 11.00000 0.01815 0.01805 = 0.01824 -0.00050 0.00854 0.00058 AFIX 13 H34 2 0.450913 0.417518 0.825861 11.00000 -1.20000 AFIX 0 C35 1 0.399585 0.349763 0.864875 11.00000 0.01894 0.01796 = 0.02266 -0.00186 0.00767 -0.00059 AFIX 13 H35 2 0.421538 0.352078 0.885374 11.00000 -1.20000 AFIX 0 C36 1 0.397592 0.504426 0.862953 11.00000 0.01742 0.01771 = 0.01844 0.00178 0.00563 -0.00001 AFIX 13 H36 2 0.419208 0.507467 0.883593 11.00000 -1.20000 AFIX 0 C37 1 0.372315 0.428761 0.860229 11.00000 0.01775 0.01650 = 0.01791 -0.00374 0.00769 -0.00112 AFIX 13 H37 2 0.349747 0.427113 0.840028 11.00000 -1.20000 AFIX 0 C38 1 0.415946 0.499657 0.838097 11.00000 0.01827 0.01586 = 0.01922 0.00123 0.00812 0.00093 AFIX 13 H38 2 0.393958 0.498178 0.817602 11.00000 -1.20000 AFIX 0 C39 1 0.308158 0.410596 0.933726 11.00000 0.01722 0.02058 = 0.01666 -0.00467 0.01140 -0.00313 AFIX 13 H39 2 0.278816 0.399650 0.927098 11.00000 -1.20000 AFIX 0 C40 1 0.314344 0.492927 0.921607 11.00000 0.01821 0.01946 = 0.01787 -0.00191 0.00817 -0.00043 AFIX 13 H40 2 0.343517 0.506477 0.929246 11.00000 -1.20000 AFIX 0 C41 1 0.327540 0.340172 0.922916 11.00000 0.02096 0.01791 = 0.01834 -0.00819 0.00723 -0.00297 AFIX 13 H41 2 0.357064 0.349470 0.930093 11.00000 -1.20000 AFIX 0 C42 1 0.297061 0.489767 0.886371 11.00000 0.01981 0.01734 = 0.01768 -0.00077 0.00737 -0.00250 AFIX 13 H42 2 0.267614 0.480109 0.879716 11.00000 -1.20000 AFIX 0 C43 1 0.314832 0.414692 0.875712 11.00000 0.01800 0.01898 = 0.01834 -0.00082 0.00852 -0.00151 AFIX 13 H43 2 0.301949 0.409384 0.853150 11.00000 -1.20000 AFIX 0 C44 1 0.319547 0.257782 0.932217 11.00000 0.02879 0.02375 = 0.02175 -0.00287 0.00832 -0.00623 AFIX 23 H44A 2 0.328997 0.215493 0.921330 11.00000 -1.20000 H44B 2 0.335135 0.250904 0.954198 11.00000 -1.20000 AFIX 0 C45 1 0.623504 0.242805 0.965001 11.00000 0.03756 0.02434 = 0.02518 0.00212 0.00702 -0.00040 AFIX 23 H45A 2 0.625978 0.202894 0.981442 11.00000 -1.20000 H45B 2 0.594639 0.250087 0.952877 11.00000 -1.20000 AFIX 0 C46 1 0.698165 0.387931 1.017868 11.00000 0.03059 0.02283 = 0.01755 0.00435 0.00778 0.00315 AFIX 13 H46 2 0.725852 0.375370 1.032446 11.00000 -1.20000 AFIX 0 C47 1 0.377761 0.269388 0.861430 11.00000 0.02325 0.02467 = 0.02953 -0.00234 0.00904 -0.00152 C48 1 0.506502 0.253462 0.880279 11.00000 0.01910 0.02058 = 0.02123 -0.00355 0.00972 0.00010 AFIX 23 H48A 2 0.521770 0.206876 0.892910 11.00000 -1.20000 H48B 2 0.481000 0.257879 0.883527 11.00000 -1.20000 AFIX 0 O43 6 0.346045 0.063383 0.963602 11.00000 0.04337 0.03715 = 0.03755 -0.00133 0.01131 -0.00192 O44 6 0.293011 -0.069853 0.955734 11.00000 0.02873 0.01775 = 0.01978 0.00270 0.01134 0.00238 O45 6 0.317423 -0.168975 0.993348 11.00000 0.02098 0.01881 = 0.01542 -0.00297 0.00928 -0.00043 O46 6 0.267298 -0.289015 0.957027 11.00000 0.02204 0.01677 = 0.01637 0.00206 0.00672 -0.00169 O47 6 0.300373 -0.282028 0.909193 11.00000 0.02438 0.02000 = 0.02198 0.00025 0.01190 0.00123 O48 6 0.352295 -0.150124 0.913741 11.00000 0.02271 0.02101 = 0.02270 -0.00186 0.01302 0.00086 O49 6 0.374945 -0.052842 0.888459 11.00000 0.02390 0.02090 = 0.02754 -0.00023 0.01765 0.00035 O50 6 0.331286 -0.257569 0.863765 11.00000 0.01963 0.01672 = 0.02293 -0.00116 0.00928 -0.00230 O51 6 0.402089 -0.272573 0.855268 11.00000 0.01876 0.01828 = 0.02057 -0.00043 0.00521 0.00132 O52 6 0.463941 -0.152209 0.882703 11.00000 0.01673 0.01963 = 0.02013 -0.00099 0.01306 0.00225 O53 6 0.505933 -0.064086 0.869257 11.00000 0.02021 0.01913 = 0.02232 0.00223 0.00903 -0.00020 O54 6 0.474796 -0.275594 0.848245 11.00000 0.01966 0.01772 = 0.02191 -0.00128 0.00949 -0.00114 O55 6 0.560695 -0.293047 0.876670 11.00000 0.01859 0.01567 = 0.02183 0.00092 0.00730 0.00321 O56 6 0.571904 0.034018 0.876354 11.00000 0.02890 0.02677 = 0.03028 0.01190 0.00542 -0.00206 O57 6 0.599556 -0.167393 0.916133 11.00000 0.01840 0.01776 = 0.01742 0.00076 0.01165 0.00298 O58 6 0.657996 -0.088632 0.929538 11.00000 0.02449 0.01987 = 0.02132 0.00371 0.00868 -0.00325 O59 6 0.720410 0.000284 0.977059 11.00000 0.03318 0.03012 = 0.03419 -0.00322 0.00682 -0.00447 O60 6 0.642291 -0.311467 0.912898 11.00000 0.01955 0.01721 = 0.02033 0.00043 0.00980 0.00270 O61 6 0.306415 -0.307478 1.023336 11.00000 0.01894 0.01486 = 0.01486 -0.00284 0.00123 -0.00140 O62 6 0.421708 0.056548 0.868708 11.00000 0.04043 0.03304 = 0.04362 0.00200 0.00820 0.00131 C49 1 0.309487 -0.223547 0.933393 11.00000 0.02282 0.01765 = 0.02020 0.00116 0.01169 -0.00128 AFIX 13 H49 2 0.333824 -0.242577 0.950688 11.00000 -1.20000 AFIX 0 C50 1 0.274888 -0.214600 0.944332 11.00000 0.02006 0.01800 = 0.01804 0.00076 0.01151 -0.00064 AFIX 13 H50 2 0.250274 -0.199469 0.926552 11.00000 -1.20000 AFIX 0 C51 1 0.284130 -0.145152 0.967224 11.00000 0.02063 0.01734 = 0.01872 -0.00021 0.00823 -0.00207 AFIX 13 H51 2 0.260508 -0.136348 0.973082 11.00000 -1.20000 AFIX 0 C52 1 0.327337 -0.076720 0.947127 11.00000 0.02659 0.01974 = 0.02237 0.00030 0.01140 -0.00160 AFIX 13 H52 2 0.351231 -0.094740 0.964989 11.00000 -1.20000 AFIX 0 C53 1 0.317988 -0.139726 0.922477 11.00000 0.02337 0.01711 = 0.02084 -0.00081 0.01338 -0.00024 AFIX 13 H53 2 0.294286 -0.121324 0.904539 11.00000 -1.20000 AFIX 0 C54 1 0.333707 0.010075 0.937946 11.00000 0.03068 0.02280 = 0.02716 -0.00155 0.01269 -0.00243 AFIX 23 H54A 2 0.354360 0.009359 0.928876 11.00000 -1.20000 H54B 2 0.308521 0.031107 0.922488 11.00000 -1.20000 AFIX 0 C55 1 0.349093 -0.118399 0.885645 11.00000 0.02262 0.01884 = 0.02533 0.00162 0.01366 0.00143 AFIX 13 H55 2 0.321236 -0.096834 0.875459 11.00000 -1.20000 AFIX 0 C56 1 0.354953 -0.188790 0.865494 11.00000 0.02236 0.01952 = 0.01980 0.00232 0.01124 0.00041 AFIX 13 H56 2 0.346781 -0.165978 0.844470 11.00000 -1.20000 AFIX 0 C57 1 0.417380 -0.072502 0.898030 11.00000 0.02466 0.02135 = 0.02807 -0.00288 0.01249 0.00098 AFIX 13 H57 2 0.427573 -0.097791 0.918750 11.00000 -1.20000 AFIX 0 C58 1 0.421760 -0.133136 0.874784 11.00000 0.01809 0.01833 = 0.02294 0.00064 0.01088 0.00266 AFIX 13 H58 2 0.410479 -0.108083 0.854043 11.00000 -1.20000 AFIX 0 C59 1 0.541406 -0.078458 0.894990 11.00000 0.02033 0.01636 = 0.01917 0.00137 0.01132 -0.00221 AFIX 13 H59 2 0.533998 -0.092346 0.912726 11.00000 -1.20000 AFIX 0 C60 1 0.479667 -0.132226 0.860684 11.00000 0.01997 0.01877 = 0.02085 0.00030 0.01331 0.00070 AFIX 13 H60 2 0.456946 -0.117641 0.841479 11.00000 -1.20000 AFIX 0 C61 1 0.501414 -0.206772 0.854449 11.00000 0.01612 0.01665 = 0.01877 -0.00069 0.00821 -0.00222 AFIX 13 H61 2 0.508819 -0.195349 0.836530 11.00000 -1.20000 AFIX 0 C62 1 0.539102 -0.227262 0.882285 11.00000 0.01512 0.01703 = 0.01892 0.00015 0.00848 0.00169 AFIX 13 H62 2 0.531439 -0.241203 0.899897 11.00000 -1.20000 AFIX 0 C63 1 0.564996 -0.149453 0.889416 11.00000 0.01698 0.01463 = 0.01565 0.00181 0.00607 -0.00082 AFIX 13 H63 2 0.573329 -0.136002 0.872089 11.00000 -1.20000 AFIX 0 C64 1 0.638473 -0.160015 0.914272 11.00000 0.01644 0.01657 = 0.01725 0.00235 0.00977 0.00029 AFIX 13 H64 2 0.635258 -0.156389 0.892473 11.00000 -1.20000 AFIX 0 C65 1 0.661634 -0.086648 0.961101 11.00000 0.02125 0.01613 = 0.01519 -0.00009 0.00848 -0.00168 AFIX 13 H65 2 0.634163 -0.089661 0.961569 11.00000 -1.20000 AFIX 0 C66 1 0.314677 -0.161994 1.022017 11.00000 0.02242 0.01379 = 0.01295 0.00155 0.01409 0.00033 AFIX 13 H66 2 0.286045 -0.157107 1.019752 11.00000 -1.20000 AFIX 0 C67 1 0.661263 -0.237904 0.927982 11.00000 0.01713 0.01560 = 0.01445 0.00135 0.00482 0.00046 AFIX 13 H67 2 0.688275 -0.234400 0.926686 11.00000 -1.20000 AFIX 0 C68 1 0.679799 -0.004861 0.974366 11.00000 0.02708 0.02171 = 0.02293 0.00062 0.00457 0.00150 AFIX 23 H68A 2 0.664310 0.040704 0.961234 11.00000 -1.20000 H68B 2 0.678368 0.001915 0.994643 11.00000 -1.20000 AFIX 0 C69 1 0.399005 -0.211869 0.875708 11.00000 0.01975 0.01854 = 0.02086 0.00026 0.01203 0.00504 AFIX 13 H69 2 0.408793 -0.234742 0.896794 11.00000 -1.20000 AFIX 0 C70 1 0.564595 0.005639 0.901330 11.00000 0.02434 0.02116 = 0.02583 -0.00024 0.00698 0.00207 AFIX 23 H70A 2 0.548836 0.047765 0.907199 11.00000 -1.20000 H70B 2 0.590384 -0.001526 0.918590 11.00000 -1.20000 AFIX 0 C71 1 0.333092 -0.243634 1.038980 11.00000 0.01966 0.01245 = 0.01096 -0.00375 0.00711 -0.00394 AFIX 13 H71 2 0.359635 -0.253341 1.037384 11.00000 -1.20000 AFIX 0 C72 1 0.438196 0.013392 0.898314 11.00000 0.02834 0.02674 = 0.03652 -0.00572 0.01273 0.00106 AFIX 23 H72A 2 0.434813 0.049227 0.914106 11.00000 -1.20000 H72B 2 0.467212 0.004337 0.903744 11.00000 -1.20000 AFIX 0 O63 6 0.281771 -0.024999 0.487016 11.00000 0.02079 0.01732 = 0.02194 -0.00215 0.01069 0.00026 O64 6 0.268921 -0.024430 0.423341 11.00000 0.02199 0.01767 = 0.02210 0.00207 0.01145 0.00263 O65 6 0.675016 -0.154274 0.571513 11.00000 0.01306 0.02295 = 0.01729 0.00406 0.00607 -0.00118 O66 6 0.284896 -0.244159 0.443043 11.00000 0.03036 0.01464 = 0.01806 -0.00141 0.00706 -0.00098 O67 6 0.262198 -0.333462 0.487324 11.00000 0.04761 0.02894 = 0.03455 0.00183 0.00202 -0.00620 AFIX 147 H67A 2 0.256956 -0.384402 0.486337 11.00000 -1.50000 AFIX 0 O68 6 0.328463 -0.154957 0.519682 11.00000 0.02367 0.02142 = 0.01836 -0.00188 0.00634 -0.00296 O69 6 0.345571 -0.251862 0.558366 11.00000 0.02565 0.02245 = 0.02202 0.00300 0.00440 -0.00458 O70 6 0.397272 -0.364510 0.547506 11.00000 0.04212 0.03287 = 0.04025 -0.00094 -0.00318 0.00196 O71 6 0.306954 -0.040069 0.554299 11.00000 0.02381 0.02386 = 0.02053 -0.00119 0.00706 0.00009 O72 6 0.385669 -0.029440 0.603739 11.00000 0.02320 0.01761 = 0.01844 -0.00079 0.00998 -0.00119 O73 6 0.442178 -0.146720 0.597054 11.00000 0.02204 0.02163 = 0.01892 0.00194 0.01036 0.00215 O74 6 0.491163 -0.234614 0.627868 11.00000 0.02177 0.01794 = 0.02367 0.00031 0.00843 0.00039 O75 6 0.474350 -0.011368 0.631707 11.00000 0.02172 0.02043 = 0.02379 0.00351 0.00860 0.00080 O76 6 0.556307 -0.017720 0.644623 11.00000 0.01734 0.02127 = 0.02573 0.00030 0.00932 0.00321 O77 6 0.508433 -0.371972 0.596243 11.00000 0.03583 0.03010 = 0.03950 -0.00178 0.00663 -0.00174 O78 6 0.684051 -0.026837 0.612310 11.00000 0.02228 0.01997 = 0.02933 0.00146 0.01225 -0.00133 O79 6 0.632468 -0.032132 0.646928 11.00000 0.01601 0.01953 = 0.02160 0.00095 0.00799 0.00605 O80 6 0.675880 -0.362304 0.604861 11.00000 0.02234 0.02213 = 0.02507 0.00198 0.00247 0.00380 O81 6 0.631055 -0.247741 0.622721 11.00000 0.01590 0.01856 = 0.02337 0.00357 0.01081 0.00239 O82 6 0.580464 -0.152752 0.616585 11.00000 0.01811 0.02009 = 0.02340 0.00320 0.01048 0.00265 C73 1 0.297023 -0.088242 0.473188 11.00000 0.02578 0.01801 = 0.01856 -0.00244 0.00701 -0.00114 AFIX 13 H73 2 0.324826 -0.073768 0.475065 11.00000 -1.20000 AFIX 0 C74 1 0.270886 -0.098452 0.440373 11.00000 0.02063 0.02096 = 0.02001 -0.00026 0.00443 -0.00120 AFIX 13 H74 2 0.243227 -0.111556 0.439190 11.00000 -1.20000 AFIX 0 C75 1 0.306700 -0.244628 0.475550 11.00000 0.03277 0.02637 = 0.02491 0.00023 0.00314 -0.00034 AFIX 13 H75 2 0.335689 -0.241256 0.478718 11.00000 -1.20000 AFIX 0 C76 1 0.297566 -0.167817 0.490063 11.00000 0.02533 0.02006 = 0.01906 0.00033 0.00384 -0.00292 AFIX 13 H76 2 0.271236 -0.175005 0.492276 11.00000 -1.20000 AFIX 0 C77 1 0.669097 -0.168577 0.599403 11.00000 0.01615 0.01972 = 0.02093 0.00383 0.00833 0.00104 AFIX 13 H77 2 0.694495 -0.187512 0.615678 11.00000 -1.20000 AFIX 0 C78 1 0.321852 -0.185073 0.545443 11.00000 0.02370 0.02067 = 0.01979 0.00258 0.00564 -0.00076 AFIX 13 H78 2 0.293184 -0.201923 0.539137 11.00000 -1.20000 AFIX 0 C79 1 0.388084 -0.235078 0.566419 11.00000 0.02483 0.02105 = 0.02329 -0.00078 0.00458 0.00048 AFIX 13 H79 2 0.392473 -0.214710 0.548027 11.00000 -1.20000 AFIX 0 C80 1 0.400695 -0.168233 0.590470 11.00000 0.02040 0.01816 = 0.02099 -0.00030 0.00912 -0.00212 AFIX 13 H80 2 0.398049 -0.189916 0.609349 11.00000 -1.20000 AFIX 0 C81 1 0.376186 -0.093901 0.580591 11.00000 0.02321 0.02018 = 0.01603 -0.00080 0.00785 0.00047 AFIX 13 H81 2 0.382422 -0.070199 0.563413 11.00000 -1.20000 AFIX 0 C82 1 0.330009 -0.110125 0.567979 11.00000 0.02287 0.02232 = 0.01842 -0.00067 0.00976 0.00190 AFIX 13 H82 2 0.322465 -0.127442 0.585339 11.00000 -1.20000 AFIX 0 C83 1 0.409462 -0.316821 0.576171 11.00000 0.02759 0.02506 = 0.02676 -0.00116 0.00477 -0.00034 AFIX 23 H83A 2 0.438818 -0.308928 0.585027 11.00000 -1.20000 H83B 2 0.400828 -0.345018 0.591205 11.00000 -1.20000 AFIX 0 C84 1 0.619610 -0.176306 0.634927 11.00000 0.01773 0.01931 = 0.02317 0.00416 0.01375 0.00280 AFIX 13 H84 2 0.619886 -0.190882 0.655460 11.00000 -1.20000 AFIX 0 C85 1 0.649135 -0.103033 0.638680 11.00000 0.01530 0.02026 = 0.02216 0.00225 0.00896 0.00082 AFIX 13 H85 2 0.675588 -0.116287 0.654915 11.00000 -1.20000 AFIX 0 C86 1 0.654397 -0.087064 0.608621 11.00000 0.01694 0.02172 = 0.02338 0.00276 0.01012 -0.00067 AFIX 13 H86 2 0.628474 -0.069438 0.592640 11.00000 -1.20000 AFIX 0 C87 1 0.635442 -0.233185 0.594289 11.00000 0.02120 0.01921 = 0.02148 0.00304 0.00792 -0.00368 AFIX 13 H87 2 0.609811 -0.210273 0.579453 11.00000 -1.20000 AFIX 0 C88 1 0.644113 -0.318417 0.582290 11.00000 0.02193 0.02503 = 0.02493 0.00199 0.00877 -0.00179 AFIX 23 H88A 2 0.619582 -0.352788 0.575770 11.00000 -1.20000 H88B 2 0.651271 -0.308865 0.564366 11.00000 -1.20000 AFIX 0 C89 1 0.469097 -0.163217 0.627183 11.00000 0.01924 0.01992 = 0.02038 0.00018 0.01130 -0.00195 AFIX 13 H89 2 0.453360 -0.171834 0.640375 11.00000 -1.20000 AFIX 0 C90 1 0.495931 -0.084611 0.638375 11.00000 0.01651 0.01742 = 0.01994 0.00029 0.00663 -0.00010 AFIX 13 H90 2 0.508229 -0.088480 0.661003 11.00000 -1.20000 AFIX 0 C91 1 0.530037 -0.078433 0.627417 11.00000 0.01983 0.01828 = 0.02305 0.00000 0.00905 0.00159 AFIX 13 H91 2 0.519367 -0.061425 0.605596 11.00000 -1.20000 AFIX 0 C92 1 0.551702 -0.160808 0.630674 11.00000 0.01977 0.01719 = 0.02348 0.00375 0.00798 -0.00130 AFIX 13 H92 2 0.565236 -0.175892 0.652570 11.00000 -1.20000 AFIX 0 C93 1 0.520441 -0.227862 0.613591 11.00000 0.02188 0.02048 = 0.02427 0.00138 0.01132 0.00045 AFIX 13 H93 2 0.506667 -0.211028 0.591898 11.00000 -1.20000 AFIX 0 C94 1 0.301248 -0.321495 0.486827 11.00000 0.03924 0.02896 = 0.02873 -0.00285 -0.00213 0.00634 AFIX 23 H94A 2 0.321225 -0.327680 0.507728 11.00000 -1.20000 H94B 2 0.306401 -0.365593 0.474248 11.00000 -1.20000 AFIX 0 C95 1 0.538166 -0.315981 0.615079 11.00000 0.02291 0.02310 = 0.02906 0.00177 0.00881 -0.00284 AFIX 23 H95A 2 0.560957 -0.314023 0.608259 11.00000 -1.20000 H95B 2 0.548241 -0.336072 0.636305 11.00000 -1.20000 AFIX 0 C96 1 0.285698 -0.172376 0.426734 11.00000 0.02724 0.01962 = 0.02091 -0.00088 0.00264 -0.00062 AFIX 13 H96 2 0.267710 -0.179799 0.405007 11.00000 -1.20000 AFIX 0 MO1 4 0.415512 0.458071 0.744857 11.00000 0.00796 0.01117 = 0.01687 -0.00394 0.00492 -0.00159 MO2 4 0.399708 0.420129 0.671985 11.00000 0.01266 0.01416 = 0.01669 -0.00454 0.00836 -0.00272 MO3 4 0.312065 0.323140 0.639900 11.00000 0.01313 0.01091 = 0.01495 -0.00565 0.00737 -0.00325 MO4 4 0.260481 0.357178 0.692384 11.00000 0.00863 0.01238 = 0.01432 -0.00502 0.00386 -0.00226 MO5 4 0.332807 0.407631 0.758887 11.00000 0.01019 0.01113 = 0.01256 -0.00385 0.00478 -0.00123 P1 7 0.361021 0.286190 0.713308 11.00000 0.00917 0.01160 = 0.01319 -0.00402 0.00492 -0.00210 P2 7 0.323898 0.501661 0.689520 11.00000 0.01395 0.00992 = 0.01450 -0.00313 0.00673 -0.00195 O83 6 0.342136 0.241552 0.682711 11.00000 0.01336 0.01606 = 0.01609 -0.00323 0.00495 -0.00338 O84 6 0.292818 0.391285 0.610575 11.00000 0.02202 0.01824 = 0.01716 -0.00504 0.00674 -0.00202 O85 6 0.300843 0.228249 0.621643 11.00000 0.01784 0.01298 = 0.01893 -0.00489 0.00637 -0.00167 O86 6 0.367851 0.333542 0.646941 11.00000 0.01562 0.01459 = 0.01695 -0.00057 0.00820 -0.00051 O87 6 0.338553 0.441841 0.670022 11.00000 0.01751 0.01225 = 0.01798 -0.00821 0.00843 -0.00173 O88 6 0.273229 0.330821 0.657940 11.00000 0.01693 0.01153 = 0.01440 -0.00246 0.00780 -0.00252 O89 6 0.395932 0.491757 0.644458 11.00000 0.02296 0.01749 = 0.02104 -0.00286 0.00716 0.00085 O90 6 0.445185 0.375417 0.680068 11.00000 0.01855 0.01910 = 0.01719 -0.00339 0.00717 -0.00013 O91 6 0.413477 0.494748 0.706319 11.00000 0.01423 0.01411 = 0.01942 -0.00351 0.00684 -0.00138 O92 6 0.392974 0.349292 0.712465 11.00000 0.01290 0.01384 = 0.01750 -0.00088 0.00922 -0.00132 O93 6 0.349111 0.492354 0.723925 11.00000 0.01352 0.01272 = 0.01634 -0.00275 0.00554 -0.00373 O94 6 0.389554 0.399330 0.766901 11.00000 0.01333 0.01656 = 0.01798 -0.00338 0.00425 -0.00228 O95 6 0.423902 0.554167 0.762358 11.00000 0.01691 0.01709 = 0.02264 -0.00014 0.00661 -0.00394 O96 6 0.461650 0.411841 0.760014 11.00000 0.01799 0.01772 = 0.01998 -0.00267 0.00787 -0.00229 O97 6 0.331650 0.496706 0.778501 11.00000 0.01351 0.01146 = 0.01473 -0.00361 0.00383 -0.00087 O98 6 0.332586 0.326940 0.782055 11.00000 0.01013 0.01428 = 0.02276 0.00710 0.00333 -0.00139 O99 6 0.327081 0.333417 0.719447 11.00000 0.01088 0.01137 = 0.01670 -0.00080 0.00500 -0.00239 O100 6 0.278309 0.408581 0.732655 11.00000 0.01335 0.01495 = 0.01614 -0.00709 0.00746 -0.00077 O101 6 0.250858 0.257612 0.701297 11.00000 0.01869 0.01130 = 0.01716 -0.00201 0.00615 -0.00350 O102 6 0.214783 0.402362 0.678095 11.00000 0.01630 0.01655 = 0.01439 -0.00669 0.00371 -0.00418 O103 6 0.328763 0.590849 0.679065 11.00000 0.01720 0.01300 = 0.02022 0.00004 0.00408 -0.00440 O104 6 0.379818 0.224593 0.739772 11.00000 0.01390 0.01500 = 0.01930 0.00001 0.00562 -0.00165 O105 6 0.280410 0.483916 0.683473 11.00000 0.01524 0.01173 = 0.00890 -0.00084 0.00328 -0.00233 MO6 4 0.345842 -0.113063 0.772564 11.00000 0.01282 0.01155 = 0.01130 0.00220 0.00610 -0.00018 MO7 4 0.275673 -0.034839 0.708795 11.00000 0.01071 0.01315 = 0.01310 0.00214 0.00589 0.00059 MO8 4 0.317558 -0.067348 0.649969 11.00000 0.01041 0.01294 = 0.00942 0.00012 0.00347 -0.00090 MO9 4 0.415918 -0.098991 0.688211 11.00000 0.01078 0.01032 = 0.01134 0.00085 0.00575 0.00021 MO10 4 0.431794 -0.137308 0.761022 11.00000 0.00957 0.01435 = 0.01222 0.00372 0.00360 0.00057 P3 7 0.369933 0.022260 0.723604 11.00000 0.01205 0.00897 = 0.01165 0.00007 0.00547 -0.00134 P4 7 0.341855 -0.202969 0.706253 11.00000 0.01420 0.00760 = 0.01343 -0.00031 0.00673 -0.00193 O106 6 0.399913 0.091963 0.728417 11.00000 0.01218 0.01416 = 0.01656 0.00192 0.00459 -0.00149 O107 6 0.368802 -0.025102 0.694849 11.00000 0.01230 0.01187 = 0.01144 0.00138 0.00704 -0.00086 O108 6 0.328474 0.052454 0.718398 11.00000 0.01288 0.01287 = 0.01515 -0.00193 0.00600 -0.00016 O109 6 0.384132 -0.037115 0.751489 11.00000 0.01276 0.01293 = 0.01356 0.00442 0.00740 0.00215 O110 6 0.391848 -0.179986 0.774326 11.00000 0.01573 0.01253 = 0.01543 0.00312 0.00624 -0.00141 O111 6 0.461658 -0.084573 0.792184 11.00000 0.01734 0.02070 = 0.01781 0.00299 0.00665 -0.00068 O112 6 0.443554 -0.077337 0.730653 11.00000 0.01493 0.01546 = 0.01778 0.00272 0.00872 0.00025 O113 6 0.386563 -0.180428 0.714440 11.00000 0.01541 0.01381 = 0.01547 0.00286 0.00910 0.00080 O114 6 0.441150 -0.184463 0.684269 11.00000 0.01850 0.01810 = 0.01774 0.00430 0.00942 0.00828 O115 6 0.435586 -0.016543 0.674675 11.00000 0.01688 0.01571 = 0.01897 0.00337 0.01066 0.00043 O116 6 0.368239 -0.114001 0.651661 11.00000 0.01719 0.01518 = 0.01740 -0.00181 0.00760 0.00017 O117 6 0.321355 0.029302 0.636306 11.00000 0.01599 0.01624 = 0.01810 0.00061 0.00490 -0.00070 O118 6 0.284031 -0.039697 0.671319 11.00000 0.01784 0.01377 = 0.01756 -0.00036 0.00420 -0.00063 O119 6 0.324192 -0.145032 0.724064 11.00000 0.01547 0.01615 = 0.01466 -0.00072 0.01032 0.00194 O120 6 0.300833 -0.040797 0.751716 11.00000 0.01688 0.01380 = 0.01455 -0.00053 0.01002 0.00030 O121 6 0.247324 0.051736 0.704113 11.00000 0.01323 0.01419 = 0.01485 0.00081 0.00271 -0.00337 O122 6 0.239858 -0.111297 0.701207 11.00000 0.01696 0.01685 = 0.02249 0.00302 0.00966 -0.00108 O123 6 0.366655 -0.053824 0.804700 11.00000 0.01991 0.02115 = 0.01782 -0.00201 0.00776 0.00033 O124 6 0.321768 -0.191828 0.782947 11.00000 0.01766 0.01392 = 0.02294 0.00680 0.01150 -0.00038 O125 6 0.339801 -0.292795 0.715244 11.00000 0.02115 0.01505 = 0.02049 0.00397 0.00775 -0.00110 O126 6 0.456891 -0.228309 0.761826 11.00000 0.01703 0.01748 = 0.02436 0.00491 0.00652 0.00508 O127 6 0.318740 -0.187958 0.672435 11.00000 0.01790 0.01622 = 0.01660 0.00165 0.00577 -0.00076 O128 6 0.285566 -0.114525 0.617716 11.00000 0.01551 0.01911 = 0.01547 -0.00223 0.00336 -0.00140 MO16 4 0.675887 0.354150 0.860713 11.00000 0.01061 0.01227 = 0.01276 -0.00231 0.00456 -0.00223 MO17 4 0.728678 0.342356 0.815502 11.00000 0.00990 0.01568 = 0.01539 -0.00611 0.00625 -0.00396 MO18 4 0.667052 0.293556 0.744169 11.00000 0.01429 0.01632 = 0.01374 -0.00431 0.00761 -0.00394 MO19 4 0.574306 0.259247 0.743861 11.00000 0.01039 0.01273 = 0.01286 -0.00103 0.00371 -0.00133 MO20 4 0.578754 0.263052 0.816135 11.00000 0.01073 0.01332 = 0.01375 -0.00118 0.00571 -0.00200 P5 7 0.629434 0.413053 0.789137 11.00000 0.01166 0.00998 = 0.01412 -0.00119 0.00594 -0.00117 P6 7 0.660052 0.190160 0.805837 11.00000 0.01023 0.00921 = 0.01376 -0.00043 0.00342 0.00136 O129 6 0.558044 0.215809 0.775756 11.00000 0.01689 0.01335 = 0.01985 -0.00537 0.00748 -0.00072 O130 6 0.561904 0.185751 0.833509 11.00000 0.01875 0.02279 = 0.02089 -0.00204 0.00708 -0.00188 O131 6 0.545043 0.341745 0.812521 11.00000 0.01727 0.01833 = 0.01623 -0.00242 0.00816 0.00127 O132 6 0.623270 0.307318 0.848314 11.00000 0.01856 0.01792 = 0.01798 -0.00342 0.01021 0.00152 O133 6 0.601995 0.336062 0.784286 11.00000 0.01842 0.01395 = 0.01509 -0.00337 0.00863 -0.00262 O134 6 0.627288 0.166120 0.816820 11.00000 0.01789 0.01847 = 0.01993 -0.00082 0.00891 -0.00114 O135 6 0.642693 0.438121 0.822578 11.00000 0.01678 0.01761 = 0.02242 -0.00465 0.01409 -0.00264 O136 6 0.718037 0.393013 0.849099 11.00000 0.01591 0.01498 = 0.01976 -0.00402 0.01081 -0.00009 O137 6 0.674023 0.429529 0.884963 11.00000 0.01940 0.02176 = 0.02118 -0.00064 0.01041 -0.00268 O138 6 0.700731 0.277019 0.885897 11.00000 0.02238 0.02267 = 0.02077 -0.00029 0.00670 -0.00030 O139 6 0.682558 0.267039 0.823750 11.00000 0.01813 0.01812 = 0.01874 -0.00275 0.00832 0.00027 O140 6 0.748671 0.428288 0.806157 11.00000 0.01653 0.01855 = 0.02380 -0.00495 0.01551 -0.00243 O141 6 0.714375 0.275449 0.778798 11.00000 0.01488 0.01948 = 0.01872 -0.00450 0.01185 -0.00359 O142 6 0.680811 0.373066 0.726440 11.00000 0.02168 0.01698 = 0.01967 -0.00195 0.00913 -0.00384 O143 6 0.605604 0.480127 0.768038 11.00000 0.01993 0.01199 = 0.01630 0.00000 0.01027 -0.00145 O144 6 0.668306 0.210520 0.722734 11.00000 0.01837 0.02175 = 0.02123 -0.00209 0.00665 -0.00148 O145 6 0.609961 0.315766 0.729638 11.00000 0.01798 0.01488 = 0.01569 -0.00069 0.01003 -0.00073 O146 6 0.640806 0.207632 0.771362 11.00000 0.01523 0.01495 = 0.01885 -0.00448 0.01013 0.00095 O147 6 0.692232 0.120373 0.811936 11.00000 0.02203 0.02033 = 0.02222 -0.00226 0.00773 0.00395 O148 6 0.569291 0.166041 0.725044 11.00000 0.01740 0.01674 = 0.01702 -0.00054 0.00561 -0.00065 O149 6 0.533124 0.316844 0.723539 11.00000 0.01772 0.02023 = 0.02065 0.00054 0.00235 0.00267 O150 6 0.666122 0.389982 0.781715 11.00000 0.01487 0.01132 = 0.01693 -0.00196 0.01037 0.00057 O151 6 0.768273 0.281922 0.835287 11.00000 0.01517 0.01823 = 0.02159 -0.00464 0.00511 0.00064 MO11 4 0.677341 -0.188736 0.848687 11.00000 0.01524 0.02466 = 0.01232 0.00726 0.00782 0.00904 MO12 4 0.581018 -0.157873 0.802715 11.00000 0.01335 0.01727 = 0.01439 0.00450 0.00787 0.00491 MO13 4 0.576133 -0.141496 0.730349 11.00000 0.01393 0.01611 = 0.01132 0.00068 0.00380 0.00207 MO14 4 0.666086 -0.198642 0.728957 11.00000 0.01471 0.01319 = 0.01051 0.00157 0.00583 0.00128 MO15 4 0.728662 -0.251288 0.798709 11.00000 0.01320 0.01906 = 0.01198 0.00294 0.00542 0.00475 P7 7 0.663112 -0.075843 0.786982 11.00000 0.01182 0.01148 = 0.01191 0.00015 0.00406 0.00149 P8 7 0.632155 -0.301738 0.779276 11.00000 0.02083 0.01002 = 0.02076 0.00182 0.01330 0.00059 O152 6 0.647932 -0.266566 0.698555 11.00000 0.01902 0.01618 = 0.02087 -0.00268 0.00620 0.00407 O153 6 0.695104 -0.132597 0.717952 11.00000 0.02088 0.01932 = 0.02332 0.00147 0.01128 0.00418 O154 6 0.621306 -0.121927 0.720163 11.00000 0.02171 0.01884 = 0.01764 0.00088 0.01051 0.00552 O155 6 0.681850 -0.150209 0.775274 11.00000 0.01879 0.01652 = 0.01597 -0.00035 0.01108 0.00677 O156 6 0.707798 -0.270320 0.756066 11.00000 0.02263 0.02165 = 0.01862 0.00214 0.01043 0.00612 O157 6 0.763568 -0.176299 0.802573 11.00000 0.02231 0.02511 = 0.02605 -0.00132 0.01229 0.00122 O158 6 0.758161 -0.340057 0.812439 11.00000 0.02443 0.02511 = 0.01715 -0.00266 0.00730 0.01338 O159 6 0.674376 -0.337186 0.790426 11.00000 0.01937 0.01902 = 0.02337 0.00230 0.01363 0.00199 O160 6 0.715017 -0.225355 0.832368 11.00000 0.02019 0.02385 = 0.02209 0.00317 0.01042 0.00755 O161 6 0.600642 -0.369448 0.776764 11.00000 0.02295 0.02094 = 0.02716 0.00114 0.00951 -0.00061 O162 6 0.681155 -0.077256 0.821533 11.00000 0.02178 0.02629 = 0.02113 -0.00026 0.00856 0.00459 O163 6 0.626340 -0.136616 0.840301 11.00000 0.02161 0.02075 = 0.01856 0.00086 0.01055 0.00038 O164 6 0.705448 -0.134702 0.880443 11.00000 0.02743 0.02663 = 0.02602 -0.00277 0.00845 0.00546 O165 6 0.556442 -0.231567 0.814401 11.00000 0.02311 0.02560 = 0.02453 0.00233 0.01346 0.00002 O166 6 0.556430 -0.067458 0.803341 11.00000 0.02078 0.02185 = 0.02209 -0.00251 0.00590 0.00196 O167 6 0.558072 -0.187401 0.759983 11.00000 0.01661 0.02031 = 0.02116 -0.00088 0.01115 0.00168 O168 6 0.617062 -0.089436 0.776473 11.00000 0.02128 0.01818 = 0.01916 0.00043 0.00972 -0.00047 O169 6 0.671547 0.005877 0.774186 11.00000 0.01990 0.02075 = 0.02222 -0.00343 0.01164 0.00020 O170 6 0.547975 -0.201534 0.700350 11.00000 0.02043 0.01730 = 0.02356 -0.00441 0.00924 0.00032 O171 6 0.554138 -0.045337 0.722089 11.00000 0.01842 0.02007 = 0.02429 0.00028 0.00549 0.00250 O172 6 0.621047 -0.257819 0.748197 11.00000 0.01810 0.01604 = 0.02096 0.00001 0.00967 0.00396 O173 6 0.629711 -0.239521 0.803530 11.00000 0.01618 0.01892 = 0.01891 0.00385 0.00863 0.00239 O174 6 0.670679 -0.282697 0.863431 11.00000 0.02376 0.02367 = 0.01992 0.00441 0.00976 0.00804 PART 1 K1 3 0.712230 0.014949 0.909175 11.00000 0.06265 0.03893 = 0.04571 0.00653 -0.00304 -0.01286 O19W 6 0.769250 0.000216 0.900130 11.00000 0.04909 0.04360 = 0.04666 -0.00146 0.00631 0.00441 O1W 6 0.492022 0.059239 0.753849 11.00000 0.01974 0.01885 = 0.02494 0.00223 0.00245 -0.00057 O2W 6 0.388509 -0.342190 0.793298 11.00000 0.01845 0.01691 = 0.01658 0.00258 0.00785 0.00138 O3W 6 0.294912 -0.364769 0.743565 11.00000 0.02376 0.01667 = 0.02966 0.00430 0.01117 -0.00002 O4W 6 0.428161 0.080532 0.808119 11.00000 0.02503 0.02577 = 0.03819 -0.00128 0.00303 0.00141 O5W 6 0.579511 -0.372851 0.697528 11.00000 0.03381 0.02453 = 0.04144 -0.00364 0.00464 -0.00080 O6W 6 0.693748 0.035297 0.697990 11.00000 0.01928 0.01938 = 0.02140 0.00106 0.01290 0.00392 O7W 6 0.641121 0.031625 0.858770 11.00000 0.03026 0.02331 = 0.02559 -0.00183 0.00487 0.00293 O8W 6 0.623158 -0.419447 0.847627 11.00000 0.02894 0.02543 = 0.03017 0.00220 0.01277 0.00439 O9W 6 0.486377 -0.352106 0.801794 11.00000 0.02101 0.01227 = 0.02096 0.00283 0.00212 -0.00138 O10W 6 0.533670 -0.490710 0.772924 11.00000 0.03444 0.03594 = 0.05231 -0.00040 0.00745 -0.00473 O11W 6 0.508179 -0.328039 0.735916 11.00000 0.03100 0.02834 = 0.03710 0.00050 0.00699 0.00006 O12W 6 0.812861 0.040457 0.747965 11.00000 0.04266 0.02135 = 0.03563 0.00679 0.02384 0.00585 O13W 6 0.183970 -0.347737 0.735686 11.00000 0.02600 0.01625 = 0.03444 0.01142 0.01859 0.01327 O16W 6 0.411821 -0.341311 0.655867 11.00000 0.04834 0.03975 = 0.04363 -0.00017 -0.00101 -0.00557 O17W 6 0.505698 -0.497580 0.705673 11.00000 0.04026 0.03668 = 0.06252 -0.00482 0.00255 -0.00313 O18W 6 0.798136 -0.031162 0.822628 11.00000 0.05178 0.04410 = 0.04953 0.00216 0.00443 0.00034 O20W 6 0.474941 0.236165 0.764562 11.00000 0.01617 0.02132 = 0.02308 -0.00389 0.00583 0.00250 O15W 6 0.743505 0.138397 0.879749 11.00000 0.03122 0.03057 = 0.03487 -0.00690 0.00444 0.00075 O14W 6 0.757522 0.133421 0.776713 11.00000 0.02143 0.02271 = 0.02559 -0.00293 0.01204 -0.00191 K2 3 0.289695 0.100654 0.579381 11.00000 0.01624 0.02154 = 0.01314 -0.00496 0.00517 -0.00144 K3 3 0.501014 0.083695 0.692379 11.00000 0.01419 0.01470 = 0.01743 -0.00057 0.00372 -0.00275 K4 3 0.574903 0.057159 0.773486 11.00000 0.01825 0.01156 = 0.02049 -0.00048 0.00585 0.00052 K5 3 0.271280 0.144676 0.663064 11.00000 0.02286 0.01676 = 0.02129 -0.00437 0.01109 -0.00594 K6 3 0.319762 -0.341941 0.809199 11.00000 0.01390 0.01580 = 0.01967 0.00348 0.00635 0.00189 K7 3 0.386279 0.133294 0.663948 11.00000 0.01630 0.01415 = 0.01921 -0.00402 0.00852 0.00021 K8 3 0.747883 -0.028490 0.761538 11.00000 0.02181 0.02227 = 0.02829 -0.00201 0.00621 -0.00142 K9 3 0.245950 -0.235434 0.740010 11.00000 0.01834 0.01982 = 0.02654 0.00510 0.01048 0.00483 K10 3 0.509067 0.044810 0.821862 11.00000 0.01705 0.02050 = 0.02286 0.00258 0.00555 -0.00408 K11 3 0.703362 -0.416672 0.910177 11.00000 0.01711 0.01398 = 0.02863 -0.00160 0.01155 0.00082 K12 3 0.425661 0.246353 0.798918 11.00000 0.02801 0.02558 = 0.02594 -0.00549 -0.00027 0.00611 K13 3 0.629856 0.054312 0.716104 11.00000 0.02297 0.02049 = 0.02524 0.00440 0.01170 0.00255 K14 3 0.422347 -0.334950 0.712624 11.00000 0.03604 0.02024 = 0.06270 0.00201 0.02438 0.00348 K15 3 0.814993 0.142996 0.834180 11.00000 0.03172 0.03103 = 0.02767 -0.00782 0.00879 -0.00012 K16 3 0.581417 0.459285 0.705124 11.00000 0.08055 0.03436 = 0.04281 0.00729 0.01679 0.00927 K17 3 0.226180 -0.450254 0.710838 11.00000 0.05319 0.02366 = 0.05137 -0.00446 0.04158 -0.00059 K18 3 0.497996 -0.336926 0.677112 11.00000 0.07434 0.04888 = 0.04800 0.00187 0.01865 -0.00561 K19A 3 0.269878 -0.292040 0.632467 10.50000 0.04757 0.04634 = 0.04658 0.00016 0.01631 0.00027 K20 3 0.453749 0.208039 0.701940 10.50000 0.04523 0.04305 = 0.04900 -0.00546 0.01466 -0.00148 K21 3 0.721756 -0.432844 0.854736 10.50000 0.05579 0.04558 = 0.06002 -0.01321 0.02048 -0.01394 NA1 5 0.556317 -0.387338 0.815941 11.00000 0.00876 0.02719 = 0.04268 0.00508 0.00721 0.00273 PART 0 NA2 5 0.623060 0.176083 0.890871 10.50000 0.02212 0.02598 = 0.04174 -0.01204 -0.00455 -0.00146 O21W 6 0.704461 0.171754 0.933250 11.00000 0.04460 0.03981 = 0.04305 0.00272 0.01285 -0.00453 PART 2 K19B 3 0.256390 -0.280603 0.636147 10.50000 0.09908 0.06456 = 0.07388 0.00118 -0.01297 -0.02312 PART 0 C18 1 0.361259 0.428887 0.393838 11.00000 0.02927 0.02391 = 0.02942 -0.00603 0.01289 -0.00021 AFIX 23 H18A 2 0.387917 0.422890 0.392560 11.00000 -1.20000 H18B 2 0.342308 0.450154 0.374172 11.00000 -1.20000 AFIX 0 O15 6 0.363312 0.484353 0.417846 11.00000 0.04196 0.03285 = 0.04623 -0.00418 0.00418 -0.00301 AFIX 147 H15A 2 0.357742 0.532653 0.410912 11.00000 -1.50000 AFIX 0 HKLF 4 1 0 0 -1 0 1 0 1 0 1 REM 1 in C2 New: I2 REM R1 = 0.0449 for 44527 Fo > 4sig(Fo) and 0.0454 for all 45079 data REM 3091 parameters refined using 14615 restraints END WGHT 0.0593 529.5831 REM Highest difference peak 3.244, deepest hole -2.062, 1-sigma level 0.173 Q1 1 0.2303 -0.2774 0.6793 11.00000 0.05 3.24 Q2 1 0.7570 -0.0209 0.8581 11.00000 0.05 2.97 Q3 1 0.3114 0.5578 0.6172 11.00000 0.05 2.88 Q4 1 0.4622 0.5510 0.6262 11.00000 0.05 2.83 Q5 1 0.8562 0.0344 0.8110 11.00000 0.05 2.75 Q6 1 0.3468 0.0710 0.8389 11.00000 0.05 2.25 Q7 1 0.5104 -0.5204 0.7298 11.00000 0.05 2.11 Q8 1 0.6114 0.4771 0.7105 11.00000 0.05 2.02 Q9 1 0.3696 -0.2980 0.6444 11.00000 0.05 1.80 Q10 1 0.6534 0.3896 0.7266 11.00000 0.05 1.51 Q11 1 0.5684 0.3612 0.7382 11.00000 0.05 1.50 Q12 1 0.6815 0.4366 0.8485 11.00000 0.05 1.45 Q13 1 0.7635 -0.0084 0.8343 11.00000 0.05 1.44 Q14 1 0.3390 -0.2776 0.6224 11.00000 0.05 1.42 Q15 1 0.5837 -0.0444 0.7535 11.00000 0.05 1.39 Q16 1 0.2720 -0.1614 0.6844 11.00000 0.05 1.36 Q17 1 0.6699 -0.0935 0.7412 11.00000 0.05 1.36 Q18 1 0.4272 0.3608 0.7711 11.00000 0.05 1.35 Q19 1 0.5819 0.4047 0.8098 11.00000 0.05 1.34 Q20 1 0.2652 0.0566 0.8730 11.00000 0.05 1.34 ; _shelx_res_checksum 48960 _shelx_fab_file ; -42 0 12 4.8679 -0.2873 -42 0 14 2.7176 -0.1142 -42 0 16 5.6917 0.0311 -42 0 18 6.1101 0.1087 -42 0 20 -1.4008 0.1886 -42 0 22 -12.0924 0.1984 -42 0 24 -17.9923 0.0345 -42 0 26 -17.1005 -0.1758 -42 0 28 -13.4923 -0.1966 -42 0 30 -10.5358 -0.0132 -42 1 11 -22.1042 -24.7815 -42 1 13 -16.8814 -25.0360 -42 1 15 -7.0280 -20.4922 -42 1 17 0.9486 -13.3161 -42 1 19 3.9116 -3.5464 -42 1 21 2.9500 7.9061 -42 1 23 0.1788 16.9893 -42 1 25 -1.9397 20.5778 -42 1 27 -1.0302 20.2843 -42 1 29 1.4486 18.5340 -42 2 12 -7.7654 6.5990 -42 2 14 -1.2228 17.0008 -42 2 16 7.8118 27.9954 -42 2 18 14.9074 30.0610 -42 2 20 15.6026 19.1086 -42 2 22 8.4589 3.0581 -42 2 24 -2.2764 -6.9754 -42 2 26 -9.0742 -7.6922 -42 2 28 -8.1397 -4.4299 -42 3 15 -2.7490 5.0851 -42 3 17 1.9608 3.3185 -42 3 19 0.6914 -4.8779 -42 3 21 -6.4603 -15.7441 -42 3 23 -12.0737 -25.5069 -42 3 25 -10.0113 -30.4098 -42 3 27 -2.4735 -25.8649 -41 0 5 -8.5695 -0.5467 -41 0 7 -1.8344 -0.0820 -41 0 9 6.6238 0.0823 -41 0 11 11.1549 0.0742 -41 0 13 6.9632 -0.0378 -41 0 15 -1.7113 -0.1640 -41 0 17 -5.3553 -0.1834 -41 0 19 -0.8092 -0.0700 -41 0 21 6.6194 0.0687 -41 0 23 11.1157 0.1107 -41 0 25 11.4946 0.0412 -41 0 27 9.7418 -0.0573 -41 0 29 7.7537 -0.1092 -41 0 31 5.2206 -0.0997 -41 0 33 0.6255 -0.0373 -41 0 35 -5.0609 0.0455 -41 1 6 0.7714 3.9660 -41 1 8 -0.9283 8.2352 -41 1 10 -5.3421 9.4075 -41 1 12 -9.0302 7.4710 -41 1 14 -7.2398 3.9343 -41 1 16 0.2812 0.2295 -41 1 18 6.8280 -3.6538 -41 1 20 6.4289 -6.6044 -41 1 22 1.4601 -4.9004 -41 1 24 -1.9957 2.4413 -41 1 26 -2.8329 9.4553 -41 1 28 -3.9965 9.3718 -41 1 30 -6.4233 2.9647 -41 1 32 -8.4039 -3.1950 -41 1 34 -8.1028 -4.4703 -41 2 7 0.8454 6.9057 -41 2 9 5.2637 9.3214 -41 2 11 8.1664 6.4716 -41 2 13 7.1627 -2.0365 -41 2 15 3.5287 -9.7799 -41 2 17 0.1662 -9.0778 -41 2 19 -1.0645 -0.5575 -41 2 21 0.3798 8.1545 -41 2 23 3.9124 11.5176 -41 2 25 7.4472 9.6572 -41 2 27 8.3300 5.4356 -41 2 29 5.4591 1.5019 -41 2 31 0.2246 -1.2366 -41 2 33 -4.4093 -3.4615 -41 3 8 -3.7510 3.4161 -41 3 10 -8.6810 5.8036 -41 3 12 -13.7178 6.1435 -41 3 14 -15.0206 4.8548 -41 3 16 -11.5225 4.4169 -41 3 18 -5.1719 4.7699 -41 3 20 0.6483 4.2553 -41 3 22 2.4635 3.0769 -41 3 24 -0.3100 2.0244 -41 3 26 -3.5374 0.9915 -41 3 28 -2.7812 1.6096 -41 3 30 1.1157 6.4739 -41 3 32 4.1949 13.2197 -41 4 11 -4.6942 3.3867 -41 4 13 1.3416 2.7508 -41 4 15 5.9540 1.1892 -41 4 17 5.1159 0.2801 -41 4 19 -0.0788 0.1354 -41 4 21 -5.2800 1.8508 -41 4 23 -7.6367 7.1878 -41 4 25 -6.4123 14.5042 -41 4 27 -2.2527 18.5976 -41 4 29 2.1369 16.0536 -41 5 14 -1.5486 4.6879 -41 5 16 3.3416 3.7707 -41 5 18 6.4760 -0.5153 -41 5 20 6.1980 -4.1098 -41 5 22 2.5225 -4.4973 -41 5 24 -1.6939 -3.4657 -41 5 26 -2.1705 -3.1582 -40 0 2 -7.6796 2.6358 -40 0 4 -10.5509 1.7252 -40 0 6 -6.9047 0.4058 -40 0 8 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-15 -5.0745 -3.9740 38 -3 -13 -4.2047 -8.8896 38 -3 -11 -2.1268 -6.2190 38 -3 -9 0.8334 -2.8186 38 -3 -7 1.5754 -4.9275 38 -3 -5 -1.0877 -8.6150 38 -3 -3 -4.3407 -6.2620 38 -3 -1 -4.2325 0.8255 38 -2 -42 -30.0912 5.3412 38 -2 -40 -15.2867 1.6859 38 -2 -38 -2.3162 -4.6133 38 -2 -36 3.2085 -8.4551 38 -2 -34 2.1127 -4.8704 38 -2 -32 -1.3784 4.4189 38 -2 -30 -4.5522 10.1749 38 -2 -28 -7.4199 6.3983 38 -2 -26 -10.1485 -1.8817 38 -2 -24 -10.8189 -6.6970 38 -2 -22 -7.0818 -7.7758 38 -2 -20 0.0530 -9.3468 38 -2 -18 6.1676 -11.9012 38 -2 -16 8.1123 -12.9649 38 -2 -14 6.7303 -11.6089 38 -2 -12 4.2371 -8.4420 38 -2 -10 1.8340 -5.0245 38 -2 -8 1.0189 -3.9497 38 -2 -6 3.6254 -5.0603 38 -2 -4 8.5141 -3.4764 38 -2 -2 11.2936 3.3944 38 -1 -41 6.0257 -5.7878 38 -1 -39 15.7993 1.6263 38 -1 -37 24.2349 6.2183 38 -1 -35 28.0469 3.3921 38 -1 -33 24.2175 -4.3155 38 -1 -31 13.5116 -9.6563 38 -1 -29 1.9591 -8.7585 38 -1 -27 -4.3579 -4.8350 38 -1 -25 -4.8727 -3.9772 38 -1 -23 -2.9831 -8.2843 38 -1 -21 -1.1397 -13.2078 38 -1 -19 0.4688 -12.0463 38 -1 -17 1.8389 -2.9490 38 -1 -15 1.3680 10.0247 38 -1 -13 -3.1037 21.8239 38 -1 -11 -10.2957 28.8682 38 -1 -9 -14.1381 27.9024 38 -1 -7 -10.1070 18.0410 38 -1 -5 -1.2071 3.8674 38 -1 -3 6.9013 -8.3859 38 -1 -1 13.2317 -16.5010 38 0 0 -7.3717 -2.9711 38 0 2 -7.7682 -1.6718 38 0 4 -3.3551 -0.2479 38 1 1 17.3180 20.7136 38 1 3 15.5255 17.2680 38 1 5 4.8834 8.1262 38 2 0 9.7190 -10.5254 38 2 2 4.7774 -10.8333 38 2 4 2.1963 -6.6511 38 3 1 1.5302 -5.5520 38 3 3 12.5610 -6.4857 38 4 0 8.3789 1.2789 38 4 2 2.8422 9.1118 38 5 1 -14.3706 -4.7250 39 -7 -28 -9.4807 -4.9383 39 -7 -26 -9.0603 -4.6865 39 -7 -24 -6.6662 -0.9191 39 -7 -22 -2.7117 3.9872 39 -7 -20 1.5260 7.5089 39 -7 -18 3.4001 9.0170 39 -7 -16 2.5738 8.5939 39 -7 -14 2.0841 7.2227 39 -7 -12 2.8897 6.2079 39 -7 -10 1.7384 4.6547 39 -6 -33 7.0568 -5.8337 39 -6 -31 13.2246 -7.7645 39 -6 -29 15.2193 -13.4637 39 -6 -27 12.5306 -14.4934 39 -6 -25 8.8417 -6.6526 39 -6 -23 7.6682 2.8183 39 -6 -21 7.4885 5.8892 39 -6 -19 3.9022 4.1140 39 -6 -17 -2.8301 3.6059 39 -6 -15 -6.7978 5.6986 39 -6 -13 -4.4674 6.9625 39 -6 -11 0.9479 4.8470 39 -6 -9 4.5770 0.4821 39 -6 -7 4.7807 -2.8354 39 -6 -5 2.2125 -3.3690 39 -5 -36 5.0484 0.7940 39 -5 -34 6.8764 0.2359 39 -5 -32 4.0634 -1.7368 39 -5 -30 3.7873 -4.8265 39 -5 -28 7.1712 -7.2047 39 -5 -26 8.1839 -6.7572 39 -5 -24 3.8250 -2.4081 39 -5 -22 -1.9630 4.9103 39 -5 -20 -4.7891 10.9978 39 -5 -18 -3.9377 10.4462 39 -5 -16 -0.6239 2.9825 39 -5 -14 2.6541 -4.8870 39 -5 -12 2.6645 -7.6993 39 -5 -10 -0.7488 -6.8621 39 -5 -8 -3.9309 -5.4772 39 -5 -6 -4.4091 -2.5177 39 -5 -4 -2.7751 3.3491 39 -4 -37 8.5875 2.3165 39 -4 -35 10.1078 2.4821 39 -4 -33 6.7096 3.9051 39 -4 -31 4.6109 3.8948 39 -4 -29 7.0131 2.4364 39 -4 -27 8.9404 2.5842 39 -4 -25 5.6113 6.1675 39 -4 -23 0.0676 11.1309 39 -4 -21 -2.2727 13.2086 39 -4 -19 -1.3953 10.1299 39 -4 -17 -0.9297 4.2612 39 -4 -15 -2.8153 -0.0102 39 -4 -13 -6.1429 -1.4159 39 -4 -11 -8.0965 -2.1579 39 -4 -9 -5.7433 -3.5553 39 -4 -7 0.5763 -4.5709 39 -4 -5 6.9699 -4.3438 39 -4 -3 10.3477 -2.8727 39 -4 -1 10.0590 0.0191 39 -3 -38 5.3045 3.0833 39 -3 -36 10.6700 -0.2464 39 -3 -34 13.5471 -8.0550 39 -3 -32 12.6652 -13.3261 39 -3 -30 9.4901 -9.9312 39 -3 -28 5.9095 -1.5347 39 -3 -26 3.1884 2.8682 39 -3 -24 1.6377 0.7741 39 -3 -22 -0.0686 -2.6751 39 -3 -20 -3.3562 -3.5344 39 -3 -18 -6.8930 -2.4345 39 -3 -16 -7.7376 -0.9739 39 -3 -14 -5.2477 -0.6181 39 -3 -12 -1.1252 -2.9677 39 -3 -10 3.0674 -6.8140 39 -3 -8 5.2381 -8.1587 39 -3 -6 2.4427 -5.7716 39 -3 -4 -4.5205 -2.3760 39 -3 -2 -9.4044 0.5256 39 -2 -39 1.3178 0.0773 39 -2 -37 -0.5947 2.4359 39 -2 -35 -0.8606 1.3879 39 -2 -33 2.1546 -3.9307 39 -2 -31 8.9658 -8.3112 39 -2 -29 16.4205 -6.9083 39 -2 -27 19.6066 -2.1528 39 -2 -25 16.1059 0.9662 39 -2 -23 7.6343 2.8075 39 -2 -21 -1.5890 6.7610 39 -2 -19 -7.6120 12.3814 39 -2 -17 -8.9744 15.5908 39 -2 -15 -6.9037 13.5816 39 -2 -13 -3.4889 7.2994 39 -2 -11 -0.2424 0.8700 39 -2 -9 1.8533 -1.7499 39 -2 -7 2.4462 -1.1903 39 -2 -5 2.2221 -1.3871 39 -2 -3 2.0743 -3.1777 39 -2 -1 2.1643 -3.9380 39 -1 -40 6.5799 -5.6215 39 -1 -38 5.9372 -5.6338 39 -1 -36 1.3129 1.4075 39 -1 -34 -4.3646 9.9415 39 -1 -32 -8.9187 13.0999 39 -1 -30 -10.7616 7.4069 39 -1 -28 -8.0764 -4.8101 39 -1 -26 -1.5452 -15.6082 39 -1 -24 3.8230 -16.4602 39 -1 -22 3.5994 -6.4181 39 -1 -20 -1.0796 6.3767 39 -1 -18 -6.5819 13.3455 39 -1 -16 -11.3687 12.9014 39 -1 -14 -14.3637 8.3825 39 -1 -12 -13.5978 3.5347 39 -1 -10 -9.9749 1.6428 39 -1 -8 -7.5370 4.0078 39 -1 -6 -7.6112 7.7666 39 -1 -4 -7.7365 9.3456 39 -1 -2 -6.9112 9.4777 39 0 1 6.5443 0.0266 39 1 0 -5.4651 -11.1471 39 1 2 -3.1417 -11.2069 39 2 1 2.8101 3.2246 39 3 0 -7.6330 -3.3703 40 -6 -28 2.0079 -3.3594 40 -6 -26 4.4237 -6.3014 40 -6 -24 3.0384 -11.8600 40 -6 -22 -4.4870 -14.2373 40 -6 -20 -10.2776 -9.5643 40 -6 -18 -7.0674 0.3595 40 -6 -16 0.8525 8.7351 40 -6 -14 3.9221 9.9249 40 -6 -12 0.2294 6.0862 40 -5 -31 -4.8631 9.5063 40 -5 -29 -2.3757 6.2794 40 -5 -27 5.0615 -0.4476 40 -5 -25 13.6123 -2.8423 40 -5 -23 19.5198 2.9586 40 -5 -21 22.7920 10.7625 40 -5 -19 23.6253 12.5576 40 -5 -17 20.5120 8.9996 40 -5 -15 14.8917 7.2976 40 -5 -13 10.7943 10.5428 40 -5 -11 6.7960 13.0503 40 -5 -9 -3.6502 7.4025 40 -5 -7 -20.3974 -5.3974 40 -4 -34 8.4526 6.7484 40 -4 -32 13.4526 3.7725 40 -4 -30 7.0672 -0.5959 40 -4 -28 -2.8378 -1.8549 40 -4 -26 -5.8663 -0.8252 40 -4 -24 -1.3457 -2.0167 40 -4 -22 3.3093 -4.9428 40 -4 -20 2.9064 -2.6306 40 -4 -18 -0.5140 7.2861 40 -4 -16 -1.1524 15.9681 40 -4 -14 3.6816 13.8144 40 -4 -12 10.0519 3.2949 40 -4 -10 12.2258 -4.4415 40 -4 -8 10.3355 -3.0988 40 -4 -6 8.8619 3.3044 40 -3 -35 7.9172 -13.1344 40 -3 -33 3.2046 -14.7978 40 -3 -31 -6.1748 -10.3103 40 -3 -29 -11.3998 -0.1415 40 -3 -27 -9.5927 12.3801 40 -3 -25 -5.9911 21.3904 40 -3 -23 -4.5919 23.4801 40 -3 -21 -3.0868 20.1031 40 -3 -19 0.4066 13.3226 40 -3 -17 2.2693 3.9004 40 -3 -15 -0.9100 -4.6844 40 -3 -13 -6.4189 -7.2932 40 -3 -11 -8.9879 -4.8993 40 -3 -9 -7.3021 -4.1685 40 -3 -7 -4.4683 -6.9873 40 -3 -5 -3.3191 -7.4741 40 -3 -3 -2.1681 -0.8806 40 -2 -36 2.9941 -9.7330 40 -2 -34 6.2715 -5.0211 40 -2 -32 5.1813 -0.7313 40 -2 -30 0.9294 -2.2021 40 -2 -28 -4.4920 -5.5690 40 -2 -26 -7.2928 -4.7501 40 -2 -24 -3.9384 -1.5301 40 -2 -22 4.2657 -2.5574 40 -2 -20 11.1280 -9.7296 40 -2 -18 12.0702 -18.2428 40 -2 -16 8.4929 -21.9759 40 -2 -14 4.3035 -18.5193 40 -2 -12 1.2594 -10.3932 40 -2 -10 -0.2128 -1.6054 40 -2 -8 1.1224 6.7768 40 -2 -6 5.4928 14.7209 40 -2 -4 9.8431 18.1853 40 -2 -2 9.9887 12.6223 40 -1 -37 0.1446 7.7325 40 -1 -35 2.8845 0.7071 40 -1 -33 6.4590 -12.4237 40 -1 -31 6.4030 -23.8441 40 -1 -29 0.6633 -26.9159 40 -1 -27 -6.3160 -23.5774 40 -1 -25 -7.0274 -21.1095 40 -1 -23 -0.4112 -20.9121 40 -1 -21 5.7449 -15.9630 40 -1 -19 4.3520 -1.5779 40 -1 -17 -3.5732 17.2448 40 -1 -15 -13.1889 32.1237 40 -1 -13 -21.4665 39.2466 40 -1 -11 -25.7533 38.3492 40 -1 -9 -22.8459 29.4810 40 -1 -7 -12.8329 14.2262 40 -1 -5 -0.0961 -2.8918 40 -1 -3 10.0383 -15.5807 41 -5 -26 -2.1705 3.1582 41 -5 -24 -1.6939 3.4657 41 -5 -22 2.5225 4.4973 41 -5 -20 6.1980 4.1098 41 -5 -18 6.4760 0.5153 41 -5 -16 3.3416 -3.7707 41 -5 -14 -1.5486 -4.6879 41 -4 -29 2.1369 -16.0536 41 -4 -27 -2.2527 -18.5976 41 -4 -25 -6.4123 -14.5042 41 -4 -23 -7.6367 -7.1878 41 -4 -21 -5.2800 -1.8508 41 -4 -19 -0.0788 -0.1354 41 -4 -17 5.1159 -0.2801 41 -4 -15 5.9540 -1.1892 41 -4 -13 1.3416 -2.7508 41 -4 -11 -4.6942 -3.3867 41 -3 -32 4.1949 -13.2197 41 -3 -30 1.1157 -6.4739 41 -3 -28 -2.7812 -1.6096 41 -3 -26 -3.5374 -0.9915 41 -3 -24 -0.3100 -2.0244 41 -3 -22 2.4635 -3.0769 41 -3 -20 0.6483 -4.2553 41 -3 -18 -5.1719 -4.7699 41 -3 -16 -11.5225 -4.4169 41 -3 -14 -15.0206 -4.8548 41 -3 -12 -13.7178 -6.1435 41 -3 -10 -8.6810 -5.8036 41 -3 -8 -3.7510 -3.4161 41 -2 -33 -4.4093 3.4615 41 -2 -31 0.2246 1.2366 41 -2 -29 5.4591 -1.5019 41 -2 -27 8.3300 -5.4356 41 -2 -25 7.4472 -9.6572 41 -2 -23 3.9124 -11.5176 41 -2 -21 0.3798 -8.1545 41 -2 -19 -1.0645 0.5575 41 -2 -17 0.1662 9.0778 41 -2 -15 3.5287 9.7799 41 -2 -13 7.1627 2.0365 41 -2 -11 8.1664 -6.4716 41 -2 -9 5.2637 -9.3214 41 -2 -7 0.8454 -6.9057 41 -1 -34 -8.1028 4.4703 41 -1 -32 -8.4039 3.1950 41 -1 -30 -6.4233 -2.9647 41 -1 -28 -3.9965 -9.3718 41 -1 -26 -2.8329 -9.4553 41 -1 -24 -1.9957 -2.4413 41 -1 -22 1.4601 4.9004 41 -1 -20 6.4289 6.6044 41 -1 -18 6.8280 3.6538 41 -1 -16 0.2812 -0.2295 41 -1 -14 -7.2398 -3.9343 41 -1 -12 -9.0302 -7.4710 41 -1 -10 -5.3421 -9.4075 41 -1 -8 -0.9283 -8.2352 41 -1 -6 0.7714 -3.9660 42 -3 -27 -2.4735 25.8649 42 -3 -25 -10.0113 30.4098 42 -3 -23 -12.0737 25.5069 42 -3 -21 -6.4603 15.7441 42 -3 -19 0.6914 4.8779 42 -3 -17 1.9608 -3.3185 42 -3 -15 -2.7490 -5.0851 42 -2 -28 -8.1397 4.4299 42 -2 -26 -9.0742 7.6922 42 -2 -24 -2.2764 6.9754 42 -2 -22 8.4589 -3.0581 42 -2 -20 15.6026 -19.1086 42 -2 -18 14.9074 -30.0610 42 -2 -16 7.8118 -27.9954 42 -2 -14 -1.2228 -17.0008 42 -2 -12 -7.7654 -6.5990 42 -1 -29 1.4486 -18.5340 42 -1 -27 -1.0302 -20.2843 42 -1 -25 -1.9397 -20.5778 42 -1 -23 0.1788 -16.9893 42 -1 -21 2.9500 -7.9061 42 -1 -19 3.9116 3.5464 42 -1 -17 0.9486 13.3161 42 -1 -15 -7.0280 20.4922 42 -1 -13 -16.8814 25.0360 42 -1 -11 -22.1042 24.7815 0 0 0 0.0 0.0 ; _shelx_fab_checksum 79896 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 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 O1 O 0.6135(2) 0.1325(5) 0.66164(18) 0.019 Uani 1 1 d . U . . . O2 O 0.5282(2) 0.1352(5) 0.64646(18) 0.017 Uani 1 1 d . U . . . O3 O 0.4865(2) 0.2704(5) 0.61327(17) 0.018 Uani 1 1 d . U . . . O4 O 0.6176(2) 0.2610(5) 0.62387(18) 0.019 Uani 1 1 d . U . . . O5 O 0.5894(2) 0.3539(5) 0.64780(18) 0.019 Uani 1 1 d . U . . . O6 O 0.5265(3) 0.4502(6) 0.6495(2) 0.033 Uani 1 1 d . U . . . O7 O 0.3579(2) 0.2559(5) 0.54239(17) 0.019 Uani 1 1 d . U . . . O8 O 0.4486(2) 0.1574(5) 0.63864(18) 0.019 Uani 1 1 d . U . . . O9 O 0.3699(2) 0.1481(5) 0.59278(19) 0.020 Uani 1 1 d . U . . . O10 O 0.4355(2) 0.3655(5) 0.60551(18) 0.018 Uani 1 1 d . U . . . O11 O 0.3694(5) 0.4677(11) 0.5754(4) 0.027 Uani 0.5 1 d . U P A 2 O12 O 0.2765(2) 0.1433(5) 0.40226(18) 0.018 Uani 1 1 d . U . . . O13 O 0.6749(2) 0.1322(5) 0.63471(18) 0.017 Uani 1 1 d . U . . . O14 O 0.3177(2) 0.2635(5) 0.44150(18) 0.019 Uani 1 1 d . U . . . O16 O 0.3072(2) 0.3562(5) 0.40171(18) 0.017 Uani 1 1 d . U . . . O17 O 0.2842(2) 0.1289(5) 0.46282(18) 0.019 Uani 1 1 d . U . . . O18 O 0.2757(3) 0.4453(6) 0.4552(2) 0.030 Uani 1 1 d . U . . . O19 O 0.3028(2) 0.1255(5) 0.52613(18) 0.019 Uani 1 1 d . U . . . O20 O 0.3095(2) 0.3494(5) 0.51124(18) 0.020 Uani 1 1 d . U . . . O21 O 0.4246(5) 0.4800(10) 0.5588(4) 0.025 Uani 0.5 1 d . U P A 1 C1 C 0.4570(3) 0.3004(7) 0.6231(3) 0.018 Uani 1 1 d . U . . . H1 H 0.470242 0.320229 0.644463 0.022 Uiso 1 1 calc R . . . . C2 C 0.4281(4) 0.2268(7) 0.6225(3) 0.020 Uani 1 1 d . U . . . H2 H 0.410850 0.247103 0.633371 0.024 Uiso 1 1 calc R . . . . C3 C 0.4005(4) 0.2050(7) 0.5911(3) 0.019 Uani 1 1 d . U . . . H3 H 0.416075 0.177336 0.580152 0.023 Uiso 1 1 calc R . . . . C4 C 0.3789(4) 0.2811(7) 0.5729(3) 0.021 Uani 1 1 d . U . . . H4 H 0.359815 0.303910 0.581745 0.026 Uiso 1 1 calc R . . . . C5 C 0.4112(4) 0.3454(8) 0.5753(3) 0.022 Uani 1 1 d . U . . . H5 H 0.428399 0.323947 0.564602 0.026 Uiso 1 1 calc R . . . . C6 C 0.3931(4) 0.4263(8) 0.5614(3) 0.025 Uani 1 1 d . U . . . C7 C 0.3176(4) 0.2747(7) 0.5290(3) 0.021 Uani 1 1 d . U . . . H7 H 0.306815 0.281539 0.545460 0.025 Uiso 1 1 calc R . . . . C8 C 0.5486(3) 0.1980(7) 0.6362(3) 0.017 Uani 1 1 d . U . . . H8 H 0.548615 0.182650 0.615778 0.021 Uiso 1 1 calc R . . . . C9 C 0.5266(3) 0.2781(7) 0.6340(3) 0.016 Uani 1 1 d . U . . . H9 H 0.526287 0.291326 0.654504 0.019 Uiso 1 1 calc R . . . . C10 C 0.5491(3) 0.3470(8) 0.6251(3) 0.020 Uani 1 1 d . U . . . H10 H 0.550969 0.332237 0.605244 0.024 Uiso 1 1 calc R . . . . C11 C 0.6126(3) 0.2797(7) 0.6513(3) 0.018 Uani 1 1 d . U . . . H11 H 0.639354 0.287742 0.667876 0.022 Uiso 1 1 calc R . . . . C12 C 0.5917(3) 0.2064(7) 0.6590(3) 0.017 Uani 1 1 d . U . . . H12 H 0.590348 0.217789 0.679229 0.021 Uiso 1 1 calc R . . . . C13 C 0.3237(4) 0.3445(8) 0.4867(3) 0.023 Uani 1 1 d . U . . . H13 H 0.352858 0.330868 0.495251 0.028 Uiso 1 1 calc R . . . . C14 C 0.3179(4) 0.4285(8) 0.4709(3) 0.026 Uani 1 1 d . U . . . H14A H 0.330148 0.472596 0.486048 0.031 Uiso 1 1 calc R . . . . H14B H 0.331417 0.428553 0.456162 0.031 Uiso 1 1 calc R . . . . C15 C 0.3015(3) 0.2759(7) 0.4653(3) 0.016 Uani 1 1 d . U . . . H15 H 0.272225 0.287994 0.456229 0.019 Uiso 1 1 calc R . . . . C16 C 0.2925(4) 0.2869(7) 0.4118(3) 0.020 Uani 1 1 d . U . . . H16 H 0.265372 0.300095 0.411685 0.024 Uiso 1 1 calc R . . . . C17 C 0.3471(4) 0.3467(8) 0.4011(3) 0.022 Uani 1 1 d . U . . . H17 H 0.365828 0.327899 0.421563 0.026 Uiso 1 1 calc R . . . . C19 C 0.6564(3) 0.2767(7) 0.6227(3) 0.017 Uani 1 1 d . U . . . H19 H 0.675744 0.293758 0.643157 0.020 Uiso 1 1 calc R . . . . C20 C 0.6705(3) 0.1972(7) 0.6127(3) 0.016 Uani 1 1 d . U . . . H20 H 0.650283 0.179590 0.592613 0.019 Uiso 1 1 calc R . . . . C21 C 0.2892(3) 0.2123(7) 0.3905(3) 0.016 Uani 1 1 d . U . . . H21 H 0.268654 0.225329 0.370071 0.019 Uiso 1 1 calc R . . B 2 C22 C 0.3092(4) 0.1939(7) 0.4819(3) 0.019 Uani 1 1 d . U . . . H22 H 0.338125 0.178465 0.488728 0.023 Uiso 1 1 calc R . . . . C23 C 0.5309(4) 0.4325(8) 0.6225(3) 0.023 Uani 1 1 d . U . . . H23A H 0.548455 0.474147 0.618452 0.027 Uiso 1 1 calc R . . . . H23B H 0.504513 0.433896 0.605540 0.027 Uiso 1 1 calc R . . . . C24 C 0.2963(4) 0.2001(7) 0.5092(3) 0.018 Uani 1 1 d . U . . . H24 H 0.266895 0.211665 0.501180 0.022 Uiso 1 1 calc R . . . . O22 O 0.5246(2) 0.5469(5) 0.85898(18) 0.019 Uani 1 1 d . U . . . O23 O 0.6057(2) 0.5302(5) 0.89484(17) 0.017 Uani 1 1 d . U . . . O24 O 0.6032(2) 0.4045(5) 0.93375(17) 0.018 Uani 1 1 d . U . . . O25 O 0.4733(2) 0.4252(5) 0.86985(18) 0.019 Uani 1 1 d . U . . . O26 O 0.5694(2) 0.3169(5) 0.89330(18) 0.018 Uani 1 1 d . U . . . O27 O 0.3250(2) 0.4171(5) 0.96593(17) 0.018 Uani 1 1 d . U . . . O28 O 0.6648(2) 0.5325(5) 0.95132(18) 0.021 Uani 1 1 d . U . . . O29 O 0.7164(3) 0.5309(6) 1.0125(2) 0.027 Uani 1 1 d . U . . . O30 O 0.6811(3) 0.3149(6) 1.00115(19) 0.026 Uani 1 1 d . U . . . O31 O 0.3100(2) 0.3412(5) 0.88931(17) 0.018 Uani 1 1 d . U . . . O32 O 0.2929(2) 0.5580(5) 0.92948(18) 0.019 Uani 1 1 d . U . . . O33 O 0.2784(3) 0.2430(6) 0.9265(2) 0.036 Uani 1 1 d . U . . . O34 O 0.3024(2) 0.5638(5) 0.87202(19) 0.020 Uani 1 1 d . U . . . O35 O 0.4168(2) 0.3508(5) 0.84161(18) 0.019 Uani 1 1 d . U . . . O36 O 0.4405(2) 0.5693(5) 0.84009(18) 0.017 Uani 1 1 d . U . . . O37 O 0.3722(2) 0.5736(5) 0.85780(19) 0.020 Uani 1 1 d . U . . . O38 O 0.3574(2) 0.4306(5) 0.88438(18) 0.017 Uani 1 1 d . U . . . O39 O 0.3476(5) 0.2524(11) 0.8374(4) 0.025 Uani 0.5 1 d . U P C 1 O40 O 0.4973(2) 0.2327(5) 0.84876(19) 0.021 Uani 1 1 d . U . . . O41 O 0.6414(3) 0.2091(7) 0.9466(2) 0.044 Uani 1 1 d . U . . . O42 O 0.4008(5) 0.2040(11) 0.8635(4) 0.026 Uani 0.5 1 d . U P C 2 C25 C 0.5294(3) 0.3306(7) 0.8914(3) 0.017 Uani 1 1 d . U . . . H25 H 0.529602 0.344474 0.911926 0.021 Uiso 1 1 calc R . . . . C26 C 0.5116(3) 0.4054(7) 0.8692(3) 0.017 Uani 1 1 d . U . . . H26 H 0.508887 0.390049 0.848125 0.020 Uiso 1 1 calc R . . . . C27 C 0.5377(3) 0.4781(7) 0.8796(3) 0.017 Uani 1 1 d . U . . . H27 H 0.537729 0.495567 0.899762 0.020 Uiso 1 1 calc R . . . . C28 C 0.5804(3) 0.4612(7) 0.8828(3) 0.017 Uani 1 1 d . U . . . H28 H 0.580604 0.448717 0.862230 0.021 Uiso 1 1 calc R . . . . C29 C 0.5964(4) 0.3845(7) 0.9031(3) 0.019 Uani 1 1 d . U . . . H29 H 0.622421 0.367860 0.901842 0.023 Uiso 1 1 calc R . . . . C30 C 0.6406(4) 0.3256(8) 0.9792(3) 0.024 Uani 1 1 d . U . . . H30 H 0.623576 0.347875 0.989968 0.029 Uiso 1 1 calc R . . . . C31 C 0.6425(4) 0.3899(8) 0.9563(3) 0.021 Uani 1 1 d . U . . . H31 H 0.660031 0.368179 0.945915 0.025 Uiso 1 1 calc R . . . . C32 C 0.6598(4) 0.4720(7) 0.9717(3) 0.020 Uani 1 1 d . U . . . H32 H 0.641640 0.495202 0.981296 0.024 Uiso 1 1 calc R . . . . C33 C 0.7000(4) 0.4558(8) 0.9960(3) 0.023 Uani 1 1 d . U . . . H33 H 0.718370 0.436641 0.985929 0.028 Uiso 1 1 calc R . . . . C34 C 0.4408(3) 0.4217(7) 0.8427(3) 0.018 Uani 1 1 d . U . . . H34 H 0.450913 0.417518 0.825861 0.021 Uiso 1 1 calc R . . . . C35 C 0.3996(3) 0.3498(7) 0.8649(3) 0.020 Uani 1 1 d . U . . . H35 H 0.421538 0.352078 0.885374 0.024 Uiso 1 1 calc R . . . . C36 C 0.3976(3) 0.5044(7) 0.8630(3) 0.018 Uani 1 1 d . U . . . H36 H 0.419208 0.507467 0.883593 0.022 Uiso 1 1 calc R . . . . C37 C 0.3723(3) 0.4288(7) 0.8602(3) 0.017 Uani 1 1 d . U . . . H37 H 0.349747 0.427113 0.840028 0.021 Uiso 1 1 calc R . . . . C38 C 0.4159(3) 0.4997(7) 0.8381(3) 0.017 Uani 1 1 d . U . . . H38 H 0.393958 0.498178 0.817602 0.021 Uiso 1 1 calc R . . . . C39 C 0.3082(3) 0.4106(7) 0.9337(2) 0.017 Uani 1 1 d . U . . . H39 H 0.278816 0.399650 0.927098 0.020 Uiso 1 1 calc R . . . . C40 C 0.3143(4) 0.4929(7) 0.9216(3) 0.018 Uani 1 1 d . U . . . H40 H 0.343517 0.506477 0.929246 0.022 Uiso 1 1 calc R . . . . C41 C 0.3275(4) 0.3402(7) 0.9229(3) 0.019 Uani 1 1 d . U . . . H41 H 0.357064 0.349470 0.930093 0.023 Uiso 1 1 calc R . . . . C42 C 0.2971(4) 0.4898(7) 0.8864(3) 0.018 Uani 1 1 d . U . . . H42 H 0.267614 0.480109 0.879716 0.022 Uiso 1 1 calc R . . . . C43 C 0.3148(3) 0.4147(7) 0.8757(3) 0.018 Uani 1 1 d . U . . . H43 H 0.301949 0.409384 0.853150 0.022 Uiso 1 1 calc R . . . . C44 C 0.3195(4) 0.2578(8) 0.9322(3) 0.025 Uani 1 1 d . U . . . H44A H 0.328997 0.215493 0.921330 0.030 Uiso 1 1 calc R . . . . H44B H 0.335135 0.250904 0.954198 0.030 Uiso 1 1 calc R . . . . C45 C 0.6235(4) 0.2428(8) 0.9650(3) 0.030 Uani 1 1 d . U . . . H45A H 0.625978 0.202894 0.981442 0.036 Uiso 1 1 calc R . . . . H45B H 0.594639 0.250087 0.952877 0.036 Uiso 1 1 calc R . . . . C46 C 0.6982(4) 0.3879(8) 1.0179(3) 0.024 Uani 1 1 d . U . . . H46 H 0.725852 0.375370 1.032446 0.029 Uiso 1 1 calc R . . . . C47 C 0.3778(4) 0.2694(8) 0.8614(3) 0.026 Uani 1 1 d . U . . . C48 C 0.5065(3) 0.2535(8) 0.8803(3) 0.020 Uani 1 1 d . U . . . H48A H 0.521770 0.206876 0.892910 0.024 Uiso 1 1 calc R . . . . H48B H 0.481000 0.257879 0.883527 0.024 Uiso 1 1 calc R . . . . O43 O 0.3460(3) 0.0634(7) 0.9636(2) 0.040 Uani 1 1 d . U . . . O44 O 0.2930(3) -0.0699(5) 0.95573(18) 0.021 Uani 1 1 d . U . . . O45 O 0.3174(2) -0.1690(5) 0.99335(17) 0.018 Uani 1 1 d . U . . . O46 O 0.2673(2) -0.2890(5) 0.95703(18) 0.019 Uani 1 1 d . U . . . O47 O 0.3004(3) -0.2820(5) 0.90919(19) 0.021 Uani 1 1 d . U . . . O48 O 0.3523(2) -0.1501(5) 0.91374(18) 0.021 Uani 1 1 d . U . . . O49 O 0.3749(3) -0.0528(5) 0.88846(19) 0.022 Uani 1 1 d . U . . . O50 O 0.3313(2) -0.2576(5) 0.86376(18) 0.019 Uani 1 1 d . U . . . O51 O 0.4021(2) -0.2726(5) 0.85527(18) 0.020 Uani 1 1 d . U . . . O52 O 0.4639(2) -0.1522(5) 0.88270(17) 0.017 Uani 1 1 d . U . . . O53 O 0.5059(2) -0.0641(5) 0.86926(18) 0.020 Uani 1 1 d . U . . . O54 O 0.4748(2) -0.2756(5) 0.84824(18) 0.019 Uani 1 1 d . U . . . O55 O 0.5607(2) -0.2930(5) 0.87667(18) 0.019 Uani 1 1 d . U . . . O56 O 0.5719(3) 0.0340(6) 0.8764(2) 0.030 Uani 1 1 d . U . . . O57 O 0.5996(2) -0.1674(5) 0.91613(17) 0.016 Uani 1 1 d . U . . . O58 O 0.6580(3) -0.0886(5) 0.92954(19) 0.022 Uani 1 1 d . U . . . O59 O 0.7204(3) 0.0003(6) 0.9771(2) 0.034 Uani 1 1 d . U . . . O60 O 0.6423(2) -0.3115(5) 0.91290(18) 0.018 Uani 1 1 d . U . . . O61 O 0.3064(2) -0.3075(5) 1.02334(17) 0.018 Uani 1 1 d . U . . . O62 O 0.4217(3) 0.0565(7) 0.8687(3) 0.041 Uani 1 1 d . U . . . C49 C 0.3095(4) -0.2235(7) 0.9334(3) 0.019 Uani 1 1 d . U . . . H49 H 0.333824 -0.242577 0.950688 0.023 Uiso 1 1 calc R . . . . C50 C 0.2749(4) -0.2146(7) 0.9443(3) 0.017 Uani 1 1 d . U . . . H50 H 0.250274 -0.199469 0.926552 0.021 Uiso 1 1 calc R . . . . C51 C 0.2841(3) -0.1452(7) 0.9672(3) 0.019 Uani 1 1 d . U . . . H51 H 0.260508 -0.136348 0.973082 0.022 Uiso 1 1 calc R . . . . C52 C 0.3273(4) -0.0767(8) 0.9471(3) 0.022 Uani 1 1 d . U . . . H52 H 0.351231 -0.094740 0.964989 0.027 Uiso 1 1 calc R . . . . C53 C 0.3180(4) -0.1397(7) 0.9225(3) 0.019 Uani 1 1 d . U . . . H53 H 0.294286 -0.121324 0.904539 0.023 Uiso 1 1 calc R . . . . C54 C 0.3337(4) 0.0101(8) 0.9379(3) 0.026 Uani 1 1 d . U . . . H54A H 0.354360 0.009359 0.928876 0.032 Uiso 1 1 calc R . . . . H54B H 0.308521 0.031107 0.922488 0.032 Uiso 1 1 calc R . . . . C55 C 0.3491(4) -0.1184(7) 0.8856(3) 0.021 Uani 1 1 d . U . . . H55 H 0.321236 -0.096834 0.875459 0.025 Uiso 1 1 calc R . . . . C56 C 0.3550(4) -0.1888(7) 0.8655(3) 0.020 Uani 1 1 d . U . . . H56 H 0.346781 -0.165978 0.844470 0.024 Uiso 1 1 calc R . . . . C57 C 0.4174(4) -0.0725(8) 0.8980(3) 0.024 Uani 1 1 d . U . . . H57 H 0.427573 -0.097791 0.918750 0.029 Uiso 1 1 calc R . . . . C58 C 0.4218(3) -0.1331(7) 0.8748(3) 0.019 Uani 1 1 d . U . . . H58 H 0.410479 -0.108083 0.854043 0.023 Uiso 1 1 calc R . . . . C59 C 0.5414(3) -0.0785(7) 0.8950(3) 0.017 Uani 1 1 d . U . . . H59 H 0.533998 -0.092346 0.912726 0.021 Uiso 1 1 calc R . . . . C60 C 0.4797(3) -0.1322(7) 0.8607(3) 0.018 Uani 1 1 d . U . . . H60 H 0.456946 -0.117641 0.841479 0.022 Uiso 1 1 calc R . . . . C61 C 0.5014(3) -0.2068(7) 0.8544(3) 0.017 Uani 1 1 d . U . . . H61 H 0.508819 -0.195349 0.836530 0.020 Uiso 1 1 calc R . . . . C62 C 0.5391(3) -0.2273(7) 0.8823(3) 0.016 Uani 1 1 d . U . . . H62 H 0.531439 -0.241203 0.899897 0.020 Uiso 1 1 calc R . . . . C63 C 0.5650(3) -0.1495(7) 0.8894(2) 0.016 Uani 1 1 d . U . . . H63 H 0.573329 -0.136002 0.872089 0.019 Uiso 1 1 calc R . . . . C64 C 0.6385(3) -0.1600(7) 0.9143(3) 0.016 Uani 1 1 d . U . . . H64 H 0.635258 -0.156389 0.892473 0.019 Uiso 1 1 calc R . . . . C65 C 0.6616(4) -0.0866(7) 0.9611(2) 0.017 Uani 1 1 d . U . . . H65 H 0.634163 -0.089661 0.961569 0.020 Uiso 1 1 calc R . . . . C66 C 0.3147(3) -0.1620(7) 1.0220(2) 0.014 Uani 1 1 d . U . . . H66 H 0.286045 -0.157107 1.019752 0.017 Uiso 1 1 calc R . . . . C67 C 0.6613(3) -0.2379(7) 0.9280(2) 0.016 Uani 1 1 d . U . . . H67 H 0.688275 -0.234400 0.926686 0.019 Uiso 1 1 calc R . . . . C68 C 0.6798(4) -0.0049(8) 0.9744(3) 0.025 Uani 1 1 d . U . . . H68A H 0.664310 0.040704 0.961234 0.030 Uiso 1 1 calc R . . . . H68B H 0.678368 0.001915 0.994643 0.030 Uiso 1 1 calc R . . . . C69 C 0.3990(3) -0.2119(7) 0.8757(3) 0.018 Uani 1 1 d . U . . . H69 H 0.408793 -0.234742 0.896794 0.022 Uiso 1 1 calc R . . . . C70 C 0.5646(4) 0.0056(8) 0.9013(3) 0.024 Uani 1 1 d . U . . . H70A H 0.548836 0.047765 0.907199 0.029 Uiso 1 1 calc R . . . . H70B H 0.590384 -0.001526 0.918590 0.029 Uiso 1 1 calc R . . . . C71 C 0.3331(3) -0.2436(7) 1.0390(2) 0.014 Uani 1 1 d . U . . . H71 H 0.359635 -0.253341 1.037384 0.017 Uiso 1 1 calc R . . . . C72 C 0.4382(4) 0.0134(9) 0.8983(3) 0.030 Uani 1 1 d . U . . . H72A H 0.434813 0.049227 0.914106 0.036 Uiso 1 1 calc R . . . . H72B H 0.467212 0.004337 0.903744 0.036 Uiso 1 1 calc R . . . . O63 O 0.2818(2) -0.0250(5) 0.48702(18) 0.019 Uani 1 1 d . U . . . O64 O 0.2689(2) -0.0244(5) 0.42334(18) 0.020 Uani 1 1 d . U . . . O65 O 0.6750(2) -0.1543(5) 0.57151(17) 0.018 Uani 1 1 d . U . . . O66 O 0.2849(3) -0.2442(5) 0.44304(17) 0.022 Uani 1 1 d D U . . . O67 O 0.2622(3) -0.3335(7) 0.4873(2) 0.041 Uani 1 1 d D U . . . H67A H 0.256956 -0.384402 0.486337 0.061 Uiso 1 1 calc GR . . . . O68 O 0.3285(2) -0.1550(5) 0.51968(18) 0.022 Uani 1 1 d . U . . . O69 O 0.3456(3) -0.2519(5) 0.55837(19) 0.025 Uani 1 1 d . U . . . O70 O 0.3973(3) -0.3645(7) 0.5475(2) 0.044 Uani 1 1 d . U . . . O71 O 0.3070(3) -0.0401(5) 0.55430(19) 0.023 Uani 1 1 d . U . . . O72 O 0.3857(2) -0.0294(5) 0.60374(18) 0.019 Uani 1 1 d . U . . . O73 O 0.4422(2) -0.1467(5) 0.59705(18) 0.020 Uani 1 1 d . U . . . O74 O 0.4912(2) -0.2346(5) 0.62787(19) 0.021 Uani 1 1 d . U . . . O75 O 0.4744(3) -0.0114(5) 0.63171(19) 0.022 Uani 1 1 d . U . . . O76 O 0.5563(2) -0.0177(5) 0.64462(19) 0.021 Uani 1 1 d . U . . . O77 O 0.5084(3) -0.3720(6) 0.5962(2) 0.037 Uani 1 1 d . U . . . O78 O 0.6841(3) -0.0268(5) 0.6123(2) 0.023 Uani 1 1 d . U . . . O79 O 0.6325(2) -0.0321(5) 0.64693(18) 0.019 Uani 1 1 d . U . . . O80 O 0.6759(3) -0.3623(5) 0.6049(2) 0.025 Uani 1 1 d . U . . . O81 O 0.6311(2) -0.2477(5) 0.62272(18) 0.018 Uani 1 1 d . U . . . O82 O 0.5805(2) -0.1528(5) 0.61659(18) 0.020 Uani 1 1 d . U . . . C73 C 0.2970(4) -0.0882(7) 0.4732(2) 0.021 Uani 1 1 d D U . . . H73 H 0.324826 -0.073768 0.475065 0.025 Uiso 1 1 calc R . . . . C74 C 0.2709(4) -0.0985(7) 0.4404(3) 0.021 Uani 1 1 d D U . . . H74 H 0.243227 -0.111556 0.439190 0.026 Uiso 1 1 calc R . . . . C75 C 0.3067(4) -0.2446(8) 0.4755(3) 0.030 Uani 1 1 d D U . . . H75 H 0.335689 -0.241256 0.478718 0.036 Uiso 1 1 calc DR . . . . C76 C 0.2976(4) -0.1678(7) 0.4901(3) 0.023 Uani 1 1 d D U . . . H76 H 0.271236 -0.175005 0.492276 0.027 Uiso 1 1 calc R . . . . C77 C 0.6691(3) -0.1686(7) 0.5994(3) 0.019 Uani 1 1 d . U . . . H77 H 0.694495 -0.187512 0.615678 0.022 Uiso 1 1 calc R . . . . C78 C 0.3219(4) -0.1851(8) 0.5454(3) 0.022 Uani 1 1 d . U . . . H78 H 0.293184 -0.201923 0.539137 0.027 Uiso 1 1 calc R . . . . C79 C 0.3881(4) -0.2351(8) 0.5664(3) 0.024 Uani 1 1 d . U . . . H79 H 0.392473 -0.214710 0.548027 0.029 Uiso 1 1 calc R . . . . C80 C 0.4007(4) -0.1682(7) 0.5905(3) 0.019 Uani 1 1 d . U . . . H80 H 0.398049 -0.189916 0.609349 0.023 Uiso 1 1 calc R . . . . C81 C 0.3762(4) -0.0939(7) 0.5806(3) 0.020 Uani 1 1 d . U . . . H81 H 0.382422 -0.070199 0.563413 0.024 Uiso 1 1 calc R . . . . C82 C 0.3300(4) -0.1101(8) 0.5680(3) 0.021 Uani 1 1 d . U . . . H82 H 0.322465 -0.127442 0.585339 0.025 Uiso 1 1 calc R . . . . C83 C 0.4095(4) -0.3168(8) 0.5762(3) 0.028 Uani 1 1 d . U . . . H83A H 0.438818 -0.308928 0.585027 0.034 Uiso 1 1 calc R . . . . H83B H 0.400828 -0.345018 0.591205 0.034 Uiso 1 1 calc R . . . . C84 C 0.6196(3) -0.1763(7) 0.6349(3) 0.018 Uani 1 1 d . U . . . H84 H 0.619886 -0.190882 0.655460 0.022 Uiso 1 1 calc R . . . . C85 C 0.6491(3) -0.1030(7) 0.6387(3) 0.019 Uani 1 1 d . U . . . H85 H 0.675588 -0.116287 0.654915 0.022 Uiso 1 1 calc R . . . . C86 C 0.6544(3) -0.0871(8) 0.6086(3) 0.020 Uani 1 1 d . U . . . H86 H 0.628474 -0.069438 0.592640 0.024 Uiso 1 1 calc R . . . . C87 C 0.6354(4) -0.2332(8) 0.5943(3) 0.021 Uani 1 1 d . U . . . H87 H 0.609811 -0.210273 0.579453 0.025 Uiso 1 1 calc R . . . . C88 C 0.6441(4) -0.3184(8) 0.5823(3) 0.024 Uani 1 1 d . U . . . H88A H 0.619582 -0.352788 0.575770 0.029 Uiso 1 1 calc R . . . . H88B H 0.651271 -0.308865 0.564366 0.029 Uiso 1 1 calc R . . . . C89 C 0.4691(3) -0.1632(7) 0.6272(3) 0.019 Uani 1 1 d . U . . . H89 H 0.453360 -0.171834 0.640375 0.022 Uiso 1 1 calc R . . . . C90 C 0.4959(3) -0.0846(7) 0.6384(3) 0.018 Uani 1 1 d . U . . . H90 H 0.508229 -0.088480 0.661003 0.022 Uiso 1 1 calc R . . . . C91 C 0.5300(4) -0.0784(7) 0.6274(3) 0.020 Uani 1 1 d . U . . . H91 H 0.519367 -0.061425 0.605596 0.024 Uiso 1 1 calc R . . . . C92 C 0.5517(4) -0.1608(7) 0.6307(3) 0.020 Uani 1 1 d . U . . . H92 H 0.565236 -0.175892 0.652570 0.024 Uiso 1 1 calc R . . . . C93 C 0.5204(4) -0.2279(8) 0.6136(3) 0.021 Uani 1 1 d . U . . . H93 H 0.506667 -0.211028 0.591898 0.026 Uiso 1 1 calc R . . . . C94 C 0.3012(4) -0.3215(8) 0.4868(3) 0.037 Uani 1 1 d D U . . . H94A H 0.321225 -0.327680 0.507728 0.044 Uiso 1 1 calc R . . . . H94B H 0.306401 -0.365593 0.474248 0.044 Uiso 1 1 calc R . . . . C95 C 0.5382(4) -0.3160(8) 0.6151(3) 0.025 Uani 1 1 d . U . . . H95A H 0.560957 -0.314023 0.608259 0.030 Uiso 1 1 calc R . . . . H95B H 0.548241 -0.336072 0.636305 0.030 Uiso 1 1 calc R . . . . C96 C 0.2857(4) -0.1724(7) 0.4267(3) 0.024 Uani 1 1 d D U . . . H96 H 0.267710 -0.179799 0.405007 0.029 Uiso 1 1 calc R . . . . Mo1 Mo 0.41551(3) 0.45807(6) 0.74486(2) 0.012 Uani 1 1 d . . . . . Mo2 Mo 0.39971(3) 0.42013(6) 0.67199(2) 0.014 Uani 1 1 d . . . . . Mo3 Mo 0.31207(3) 0.32314(6) 0.63990(2) 0.012 Uani 1 1 d . . . . . Mo4 Mo 0.26048(3) 0.35718(6) 0.69238(2) 0.012 Uani 1 1 d . . . . . Mo5 Mo 0.33281(3) 0.40763(6) 0.75889(2) 0.011 Uani 1 1 d . . . . . P1 P 0.36102(8) 0.28619(17) 0.71331(6) 0.011 Uani 1 1 d . . . . . P2 P 0.32390(8) 0.50166(17) 0.68952(6) 0.012 Uani 1 1 d . . . . . O83 O 0.3421(2) 0.2416(5) 0.68271(17) 0.015 Uani 1 1 d . U . . . O84 O 0.2928(2) 0.3913(5) 0.61058(18) 0.019 Uani 1 1 d . U . . . O85 O 0.3008(2) 0.2282(5) 0.62164(18) 0.017 Uani 1 1 d . U . . . O86 O 0.3679(2) 0.3335(5) 0.64694(17) 0.015 Uani 1 1 d . U . . . O87 O 0.3386(2) 0.4418(5) 0.67002(17) 0.015 Uani 1 1 d . U . . . O88 O 0.2732(2) 0.3308(5) 0.65794(16) 0.014 Uani 1 1 d . U . . . O89 O 0.3959(3) 0.4918(5) 0.64446(19) 0.021 Uani 1 1 d . U . . . O90 O 0.4452(2) 0.3754(5) 0.68007(18) 0.018 Uani 1 1 d . U . . . O91 O 0.4135(2) 0.4947(5) 0.70632(18) 0.016 Uani 1 1 d . U . . . O92 O 0.3930(2) 0.3493(5) 0.71246(17) 0.014 Uani 1 1 d . U . . . O93 O 0.3491(2) 0.4924(5) 0.72393(17) 0.014 Uani 1 1 d . U . . . O94 O 0.3896(2) 0.3993(5) 0.76690(17) 0.016 Uani 1 1 d . U . . . O95 O 0.4239(2) 0.5542(5) 0.76236(19) 0.019 Uani 1 1 d . U . . . O96 O 0.4617(2) 0.4118(5) 0.76001(18) 0.018 Uani 1 1 d . U . . . O97 O 0.3316(2) 0.4967(5) 0.77850(17) 0.014 Uani 1 1 d . U . . . O98 O 0.3326(2) 0.3269(5) 0.78205(18) 0.017 Uani 1 1 d . U . . . O99 O 0.3271(2) 0.3334(5) 0.71945(17) 0.013 Uani 1 1 d . U . . . O100 O 0.2783(2) 0.4086(5) 0.73265(17) 0.014 Uani 1 1 d . U . . . O101 O 0.2509(2) 0.2576(5) 0.70130(17) 0.016 Uani 1 1 d . U . . . O102 O 0.2148(2) 0.4024(5) 0.67809(17) 0.016 Uani 1 1 d . U . . . O103 O 0.3288(2) 0.5908(5) 0.67907(18) 0.018 Uani 1 1 d . U . . . O104 O 0.3798(2) 0.2246(5) 0.73977(18) 0.016 Uani 1 1 d . U . . . O105 O 0.2804(2) 0.4839(5) 0.68347(16) 0.012 Uani 1 1 d . U . . . Mo6 Mo 0.34584(3) -0.11306(6) 0.77256(2) 0.011 Uani 1 1 d . . . . . Mo7 Mo 0.27567(3) -0.03484(6) 0.70879(2) 0.012 Uani 1 1 d . . . . . Mo8 Mo 0.31756(3) -0.06735(6) 0.64997(2) 0.011 Uani 1 1 d . . . . . Mo9 Mo 0.41592(3) -0.09899(5) 0.68821(2) 0.010 Uani 1 1 d . . . . . Mo10 Mo 0.43179(3) -0.13731(6) 0.76102(2) 0.012 Uani 1 1 d . . . . . P3 P 0.36993(8) 0.02226(17) 0.72360(6) 0.011 Uani 1 1 d . . . . . P4 P 0.34186(8) -0.20297(17) 0.70625(6) 0.011 Uani 1 1 d . . . . . O106 O 0.3999(2) 0.0920(5) 0.72842(17) 0.015 Uani 1 1 d . U . . . O107 O 0.3688(2) -0.0251(5) 0.69485(16) 0.011 Uani 1 1 d . U . . . O108 O 0.3285(2) 0.0525(5) 0.71840(17) 0.013 Uani 1 1 d . U . . . O109 O 0.3841(2) -0.0371(5) 0.75149(16) 0.012 Uani 1 1 d . U . . . O110 O 0.3918(2) -0.1800(5) 0.77433(17) 0.014 Uani 1 1 d . U . . . O111 O 0.4617(2) -0.0846(5) 0.79218(18) 0.019 Uani 1 1 d . U . . . O112 O 0.4436(2) -0.0773(5) 0.73065(17) 0.015 Uani 1 1 d . U . . . O113 O 0.3866(2) -0.1804(5) 0.71444(17) 0.014 Uani 1 1 d . U . . . O114 O 0.4411(2) -0.1845(5) 0.68427(17) 0.017 Uani 1 1 d . U . . . O115 O 0.4356(2) -0.0165(5) 0.67467(18) 0.016 Uani 1 1 d . U . . . O116 O 0.3682(2) -0.1140(5) 0.65166(17) 0.016 Uani 1 1 d . U . . . O117 O 0.3214(2) 0.0293(5) 0.63631(18) 0.017 Uani 1 1 d . U . . . O118 O 0.2840(2) -0.0397(5) 0.67132(17) 0.017 Uani 1 1 d . U . . . O119 O 0.3242(2) -0.1450(5) 0.72406(16) 0.014 Uani 1 1 d . U . . . O120 O 0.3008(2) -0.0408(5) 0.75172(17) 0.014 Uani 1 1 d . U . . . O121 O 0.2473(2) 0.0517(5) 0.70411(17) 0.015 Uani 1 1 d . U . . . O122 O 0.2399(2) -0.1113(5) 0.70121(18) 0.018 Uani 1 1 d . U . . . O123 O 0.3667(2) -0.0538(5) 0.80470(18) 0.019 Uani 1 1 d . U . . . O124 O 0.3218(2) -0.1918(5) 0.78295(18) 0.017 Uani 1 1 d . U . . . O125 O 0.3398(2) -0.2928(5) 0.71524(18) 0.019 Uani 1 1 d . U . . . O126 O 0.4569(2) -0.2283(5) 0.76183(19) 0.020 Uani 1 1 d . U . . . O127 O 0.3187(2) -0.1880(5) 0.67244(17) 0.017 Uani 1 1 d . U . . . O128 O 0.2856(2) -0.1145(5) 0.61772(17) 0.017 Uani 1 1 d . U . . . Mo16 Mo 0.67589(3) 0.35415(6) 0.86071(2) 0.012 Uani 1 1 d . . . . . Mo17 Mo 0.72868(3) 0.34236(6) 0.81550(2) 0.013 Uani 1 1 d . . . . . Mo18 Mo 0.66705(3) 0.29356(6) 0.74417(2) 0.014 Uani 1 1 d . . . . . Mo19 Mo 0.57431(3) 0.25925(6) 0.74386(2) 0.012 Uani 1 1 d . . . . . Mo20 Mo 0.57875(3) 0.26305(6) 0.81613(2) 0.012 Uani 1 1 d . . . . . P5 P 0.62943(8) 0.41305(17) 0.78914(6) 0.012 Uani 1 1 d . . . . . P6 P 0.66005(8) 0.19016(17) 0.80584(6) 0.011 Uani 1 1 d . . . . . O129 O 0.5580(2) 0.2158(5) 0.77576(18) 0.017 Uani 1 1 d . U . . . O130 O 0.5619(2) 0.1858(5) 0.83351(19) 0.021 Uani 1 1 d . U . . . O131 O 0.5450(2) 0.3417(5) 0.81252(17) 0.017 Uani 1 1 d . U . . . O132 O 0.6233(2) 0.3073(5) 0.84831(17) 0.017 Uani 1 1 d . U . . . O133 O 0.6020(2) 0.3361(5) 0.78429(17) 0.015 Uani 1 1 d . U . . . O134 O 0.6273(2) 0.1661(5) 0.81682(18) 0.018 Uani 1 1 d . U . . . O135 O 0.6427(2) 0.4381(5) 0.82258(18) 0.017 Uani 1 1 d . U . . . O136 O 0.7180(2) 0.3930(5) 0.84910(17) 0.016 Uani 1 1 d . U . . . O137 O 0.6740(2) 0.4295(5) 0.88496(18) 0.020 Uani 1 1 d . U . . . O138 O 0.7007(3) 0.2770(5) 0.88590(19) 0.022 Uani 1 1 d . U . . . O139 O 0.6826(2) 0.2670(5) 0.82375(18) 0.018 Uani 1 1 d . U . . . O140 O 0.7487(2) 0.4283(5) 0.80616(18) 0.017 Uani 1 1 d . U . . . O141 O 0.7144(2) 0.2754(5) 0.77880(17) 0.016 Uani 1 1 d . U . . . O142 O 0.6808(2) 0.3731(5) 0.72644(18) 0.019 Uani 1 1 d . U . . . O143 O 0.6056(2) 0.4801(5) 0.76804(17) 0.015 Uani 1 1 d . U . . . O144 O 0.6683(2) 0.2105(5) 0.72273(19) 0.021 Uani 1 1 d . U . . . O145 O 0.6100(2) 0.3158(5) 0.72964(17) 0.015 Uani 1 1 d . U . . . O146 O 0.6408(2) 0.2076(5) 0.77136(17) 0.015 Uani 1 1 d . U . . . O147 O 0.6922(2) 0.1204(5) 0.81194(19) 0.022 Uani 1 1 d . U . . . O148 O 0.5693(2) 0.1660(5) 0.72504(18) 0.017 Uani 1 1 d . U . . . O149 O 0.5331(2) 0.3168(5) 0.72354(18) 0.021 Uani 1 1 d . U . . . O150 O 0.6661(2) 0.3900(5) 0.78172(17) 0.013 Uani 1 1 d . U . . . O151 O 0.7683(2) 0.2819(5) 0.83529(18) 0.019 Uani 1 1 d . U . . . Mo11 Mo 0.67734(3) -0.18874(6) 0.84869(2) 0.017 Uani 1 1 d . . . . . Mo12 Mo 0.58102(3) -0.15787(6) 0.80271(2) 0.014 Uani 1 1 d . . . . . Mo13 Mo 0.57613(3) -0.14150(6) 0.73035(2) 0.014 Uani 1 1 d . . . . . Mo14 Mo 0.66609(3) -0.19864(6) 0.72896(2) 0.012 Uani 1 1 d . . . . . Mo15 Mo 0.72866(3) -0.25129(6) 0.79871(2) 0.015 Uani 1 1 d . . . . . P7 P 0.66311(8) -0.07584(17) 0.78698(6) 0.012 Uani 1 1 d . . . . . P8 P 0.63216(9) -0.30174(17) 0.77928(7) 0.016 Uani 1 1 d . . . . . O152 O 0.6479(2) -0.2666(5) 0.69855(18) 0.019 Uani 1 1 d . U . . . O153 O 0.6951(2) -0.1326(5) 0.71795(18) 0.020 Uani 1 1 d . U . . . O154 O 0.6213(2) -0.1219(5) 0.72016(18) 0.018 Uani 1 1 d . U . . . O155 O 0.6818(2) -0.1502(5) 0.77527(17) 0.016 Uani 1 1 d . U . . . O156 O 0.7078(2) -0.2703(5) 0.75607(18) 0.020 Uani 1 1 d . U . . . O157 O 0.7636(3) -0.1763(5) 0.80257(19) 0.024 Uani 1 1 d . U . . . O158 O 0.7582(3) -0.3401(5) 0.81244(19) 0.022 Uani 1 1 d . U . . . O159 O 0.6744(2) -0.3372(5) 0.79043(19) 0.019 Uani 1 1 d . U . . . O160 O 0.7150(2) -0.2254(5) 0.83237(19) 0.021 Uani 1 1 d . U . . . O161 O 0.6006(3) -0.3694(5) 0.7768(2) 0.024 Uani 1 1 d . U . . . O162 O 0.6812(3) -0.0773(6) 0.82153(19) 0.023 Uani 1 1 d . U . . . O163 O 0.6263(2) -0.1366(5) 0.84030(18) 0.019 Uani 1 1 d . U . . . O164 O 0.7054(3) -0.1347(6) 0.8804(2) 0.027 Uani 1 1 d . U . . . O165 O 0.5564(3) -0.2316(5) 0.81440(19) 0.023 Uani 1 1 d . U . . . O166 O 0.5564(2) -0.0675(5) 0.80334(19) 0.022 Uani 1 1 d . U . . . O167 O 0.5581(2) -0.1874(5) 0.75998(18) 0.018 Uani 1 1 d . U . . . O168 O 0.6171(2) -0.0894(5) 0.77647(18) 0.019 Uani 1 1 d . U . . . O169 O 0.6715(2) 0.0059(5) 0.77419(19) 0.020 Uani 1 1 d . U . . . O170 O 0.5480(2) -0.2015(5) 0.70035(18) 0.020 Uani 1 1 d . U . . . O171 O 0.5541(2) -0.0453(5) 0.72209(19) 0.022 Uani 1 1 d . U . . . O172 O 0.6210(2) -0.2578(5) 0.74820(18) 0.018 Uani 1 1 d . U . . . O173 O 0.6297(2) -0.2395(5) 0.80353(17) 0.017 Uani 1 1 d . U . . . O174 O 0.6707(3) -0.2827(5) 0.86343(19) 0.022 Uani 1 1 d . U . . . K1 K 0.71223(13) 0.0149(2) 0.90918(9) 0.056 Uani 1 1 d . U . D 1 O19W O 0.7693(4) 0.0002(7) 0.9001(3) 0.050 Uani 1 1 d . U . D 1 O1W O 0.4920(2) 0.0592(5) 0.7538(2) 0.023 Uani 1 1 d . U . E 1 O2W O 0.3885(2) -0.3422(5) 0.79330(18) 0.017 Uani 1 1 d . U . F 1 O3W O 0.2949(3) -0.3648(5) 0.7436(2) 0.023 Uani 1 1 d . U . F 1 O4W O 0.4282(3) 0.0805(6) 0.8081(2) 0.032 Uani 1 1 d . U . E 1 O5W O 0.5795(3) -0.3729(6) 0.6975(2) 0.036 Uani 1 1 d . U . G 1 O6W O 0.6937(2) 0.0353(5) 0.69799(18) 0.018 Uani 1 1 d . U . H 1 O7W O 0.6411(3) 0.0316(6) 0.8588(2) 0.028 Uani 1 1 d . U . D 1 O8W O 0.6232(3) -0.4194(6) 0.8476(2) 0.028 Uani 1 1 d . U . I 1 O9W O 0.4864(2) -0.3521(5) 0.80179(19) 0.020 Uani 1 1 d . U . I 1 O10W O 0.5337(3) -0.4907(7) 0.7729(3) 0.043 Uani 1 1 d . U . I 1 O11W O 0.5082(3) -0.3280(6) 0.7359(2) 0.034 Uani 1 1 d . U . G 1 O12W O 0.8129(3) 0.0405(6) 0.7480(2) 0.031 Uani 1 1 d . U . H 1 O13W O 0.1840(3) -0.3477(5) 0.7357(2) 0.023 Uani 1 1 d . U . F 1 O16W O 0.4118(4) -0.3413(7) 0.6559(3) 0.049 Uani 1 1 d . U . G 1 O17W O 0.5057(4) -0.4976(7) 0.7057(3) 0.051 Uani 1 1 d . U . G 1 O18W O 0.7981(4) -0.0312(8) 0.8226(3) 0.053 Uani 1 1 d . U . H 1 O20W O 0.4749(2) 0.2362(5) 0.76456(19) 0.021 Uani 1 1 d . U . E 1 O15W O 0.7435(3) 0.1384(6) 0.8797(2) 0.035 Uani 1 1 d . U . D 1 O14W O 0.7575(3) 0.1334(5) 0.77671(19) 0.022 Uani 1 1 d . U . H 1 K2 K 0.28969(7) 0.10065(16) 0.57938(5) 0.017 Uani 1 1 d . U . J 1 K3 K 0.50101(7) 0.08370(15) 0.69238(5) 0.016 Uani 1 1 d . U . E 1 K4 K 0.57490(7) 0.05716(15) 0.77349(6) 0.017 Uani 1 1 d . U . E 1 K5 K 0.27128(8) 0.14468(16) 0.66306(6) 0.019 Uani 1 1 d . U . K 1 K6 K 0.31976(7) -0.34194(15) 0.80920(6) 0.016 Uani 1 1 d . U . F 1 K7 K 0.38628(7) 0.13329(15) 0.66395(6) 0.016 Uani 1 1 d . U . K 1 K8 K 0.74788(8) -0.02849(17) 0.76154(6) 0.025 Uani 1 1 d . U . H 1 K9 K 0.24595(7) -0.23543(16) 0.74001(6) 0.021 Uani 1 1 d . U . F 1 K10 K 0.50907(8) 0.04481(16) 0.82186(6) 0.021 Uani 1 1 d . U . E 1 K11 K 0.70336(7) -0.41667(15) 0.91018(6) 0.019 Uani 1 1 d . U . I 1 K12 K 0.42566(9) 0.24635(18) 0.79892(6) 0.030 Uani 1 1 d . U . E 1 K13 K 0.62986(8) 0.05431(17) 0.71610(6) 0.022 Uani 1 1 d . U . H 1 K14 K 0.42235(10) -0.33495(19) 0.71262(9) 0.038 Uani 1 1 d . U . G 1 K15 K 0.81499(9) 0.14300(19) 0.83418(7) 0.031 Uani 1 1 d . U . H 1 K16 K 0.58142(14) 0.4593(2) 0.70512(9) 0.054 Uani 1 1 d . U . L 1 K17 K 0.22618(11) -0.45025(19) 0.71084(8) 0.036 Uani 1 1 d . U . F 1 K18 K 0.49800(15) -0.3369(3) 0.67711(10) 0.058 Uani 1 1 d . U . G 1 K19A K 0.2699(2) -0.2920(6) 0.6325(2) 0.047 Uani 0.5 1 d . U P K 1 K20 K 0.4537(2) 0.2080(5) 0.70194(18) 0.047 Uani 0.5 1 d . U P E 1 K21 K 0.7218(3) -0.4328(5) 0.8547(2) 0.054 Uani 0.5 1 d . U P I 1 Na1 Na 0.55632(14) -0.3873(3) 0.81594(12) 0.027 Uani 1 1 d . U . I 1 Na2 Na 0.6231(3) 0.1761(7) 0.8909(3) 0.035 Uani 0.5 1 d . U P D . O21W O 0.7045(3) 0.1718(7) 0.9333(3) 0.044 Uani 1 1 d . U . . . K19B K 0.2564(4) -0.2806(8) 0.6361(3) 0.092 Uani 0.5 1 d . U P K 2 C18 C 0.3613(4) 0.4289(8) 0.3938(3) 0.027 Uani 1 1 d . U . . . H18A H 0.387917 0.422890 0.392560 0.032 Uiso 1 1 calc R . . . . H18B H 0.342308 0.450154 0.374172 0.032 Uiso 1 1 calc R . . . . O15 O 0.3633(3) 0.4844(7) 0.4178(3) 0.044 Uani 1 1 d . U . . . H15A H 0.357742 0.532653 0.410912 0.066 Uiso 1 1 calc GR . . . . 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 O1 0.017 0.019 0.022 -0.001 0.010 -0.001 O2 0.015 0.015 0.022 0.001 0.008 -0.001 O3 0.017 0.020 0.018 -0.001 0.008 -0.002 O4 0.017 0.019 0.022 0.001 0.007 -0.002 O5 0.017 0.012 0.026 -0.002 0.006 0.000 O6 0.030 0.029 0.034 -0.002 0.005 0.001 O7 0.020 0.019 0.016 -0.004 0.005 0.004 O8 0.018 0.022 0.016 0.004 0.004 0.000 O9 0.018 0.018 0.023 0.001 0.007 -0.002 O10 0.018 0.015 0.019 -0.003 0.005 -0.001 O11 0.027 0.021 0.025 -0.001 0.001 0.002 O12 0.024 0.015 0.018 0.001 0.010 -0.004 O13 0.017 0.016 0.022 -0.001 0.010 -0.001 O14 0.021 0.020 0.018 -0.003 0.011 0.000 O16 0.019 0.013 0.021 0.004 0.010 0.002 O17 0.024 0.014 0.018 -0.003 0.009 -0.002 O18 0.033 0.023 0.029 0.003 0.004 0.004 O19 0.022 0.017 0.019 -0.003 0.009 0.002 O20 0.022 0.014 0.021 -0.003 0.004 0.005 O21 0.024 0.017 0.025 0.000 0.001 0.002 C1 0.016 0.019 0.019 -0.001 0.006 0.001 C2 0.019 0.020 0.020 0.000 0.006 -0.001 C3 0.020 0.017 0.020 0.001 0.007 0.002 C4 0.022 0.018 0.020 -0.002 0.003 0.001 C5 0.021 0.021 0.022 0.000 0.005 0.004 C6 0.025 0.019 0.024 0.000 0.003 -0.002 C7 0.022 0.018 0.020 -0.003 0.006 0.002 C8 0.018 0.016 0.019 0.000 0.008 -0.001 C9 0.014 0.016 0.018 0.002 0.008 0.000 C10 0.017 0.020 0.022 -0.001 0.007 0.000 C11 0.015 0.017 0.023 -0.001 0.008 0.000 C12 0.017 0.017 0.019 0.001 0.009 -0.001 C13 0.024 0.018 0.024 -0.003 0.003 0.003 C14 0.029 0.019 0.025 -0.001 0.005 0.000 C15 0.018 0.017 0.017 0.002 0.011 0.000 C16 0.021 0.017 0.023 -0.003 0.011 0.000 C17 0.023 0.020 0.023 0.000 0.009 0.000 C19 0.010 0.019 0.021 -0.001 0.006 -0.002 C20 0.018 0.016 0.018 -0.002 0.010 -0.002 C21 0.018 0.016 0.015 -0.002 0.008 -0.001 C22 0.024 0.013 0.018 0.003 0.006 0.001 C23 0.022 0.020 0.025 0.001 0.008 0.001 C24 0.021 0.016 0.020 0.001 0.011 0.001 O22 0.019 0.015 0.020 0.005 0.005 0.001 O23 0.016 0.020 0.016 -0.001 0.008 -0.002 O24 0.019 0.021 0.017 0.000 0.010 -0.002 O25 0.016 0.018 0.020 0.001 0.004 -0.001 O26 0.020 0.017 0.018 0.000 0.007 0.001 O27 0.020 0.018 0.017 -0.001 0.009 -0.007 O28 0.022 0.022 0.018 0.002 0.007 -0.003 O29 0.032 0.029 0.019 -0.002 0.007 -0.001 O30 0.035 0.025 0.018 0.001 0.012 0.007 O31 0.021 0.015 0.018 -0.002 0.009 -0.001 O32 0.021 0.017 0.018 -0.003 0.006 -0.002 O33 0.037 0.029 0.035 0.004 0.006 -0.013 O34 0.020 0.019 0.024 0.001 0.010 -0.002 O35 0.020 0.017 0.020 -0.004 0.007 -0.001 O36 0.014 0.017 0.020 0.002 0.008 -0.002 O37 0.017 0.019 0.024 0.002 0.007 0.004 O38 0.016 0.017 0.019 -0.002 0.006 0.000 O39 0.023 0.022 0.026 0.001 0.005 -0.002 O40 0.021 0.021 0.022 0.000 0.009 0.000 O41 0.048 0.037 0.038 -0.002 0.005 -0.001 O42 0.023 0.021 0.030 -0.001 0.007 0.000 C25 0.019 0.020 0.016 -0.001 0.010 0.002 C26 0.017 0.017 0.017 -0.001 0.008 0.000 C27 0.017 0.016 0.018 0.003 0.008 0.000 C28 0.018 0.017 0.017 0.000 0.006 -0.002 C29 0.024 0.020 0.014 0.002 0.009 -0.003 C30 0.031 0.021 0.019 0.001 0.009 0.000 C31 0.026 0.020 0.018 -0.001 0.009 0.000 C32 0.026 0.019 0.016 0.003 0.010 -0.001 C33 0.027 0.025 0.019 -0.001 0.010 0.005 C34 0.018 0.018 0.018 -0.001 0.009 0.001 C35 0.019 0.018 0.023 -0.002 0.008 -0.001 C36 0.017 0.018 0.018 0.002 0.006 0.000 C37 0.018 0.016 0.018 -0.004 0.008 -0.001 C38 0.018 0.016 0.019 0.001 0.008 0.001 C39 0.017 0.021 0.017 -0.005 0.011 -0.003 C40 0.018 0.019 0.018 -0.002 0.008 0.000 C41 0.021 0.018 0.018 -0.008 0.007 -0.003 C42 0.020 0.017 0.018 -0.001 0.007 -0.003 C43 0.018 0.019 0.018 -0.001 0.009 -0.002 C44 0.029 0.024 0.022 -0.003 0.008 -0.006 C45 0.038 0.024 0.025 0.002 0.007 0.000 C46 0.031 0.023 0.018 0.004 0.008 0.003 C47 0.023 0.025 0.030 -0.002 0.009 -0.002 C48 0.019 0.021 0.021 -0.004 0.010 0.000 O43 0.043 0.037 0.038 -0.001 0.011 -0.002 O44 0.029 0.018 0.020 0.003 0.011 0.002 O45 0.021 0.019 0.015 -0.003 0.009 0.000 O46 0.022 0.017 0.016 0.002 0.007 -0.002 O47 0.024 0.020 0.022 0.000 0.012 0.001 O48 0.023 0.021 0.023 -0.002 0.013 0.001 O49 0.024 0.021 0.028 0.000 0.018 0.000 O50 0.020 0.017 0.023 -0.001 0.009 -0.002 O51 0.019 0.018 0.021 0.000 0.005 0.001 O52 0.017 0.020 0.020 -0.001 0.013 0.002 O53 0.020 0.019 0.022 0.002 0.009 0.000 O54 0.020 0.018 0.022 -0.001 0.009 -0.001 O55 0.019 0.016 0.022 0.001 0.007 0.003 O56 0.029 0.027 0.030 0.012 0.005 -0.002 O57 0.018 0.018 0.017 0.001 0.012 0.003 O58 0.024 0.020 0.021 0.004 0.009 -0.003 O59 0.033 0.030 0.034 -0.003 0.007 -0.004 O60 0.020 0.017 0.020 0.000 0.010 0.003 O61 0.019 0.015 0.015 -0.003 0.001 -0.001 O62 0.040 0.033 0.044 0.002 0.008 0.001 C49 0.023 0.018 0.020 0.001 0.012 -0.001 C50 0.020 0.018 0.018 0.001 0.012 -0.001 C51 0.021 0.017 0.019 0.000 0.008 -0.002 C52 0.027 0.020 0.022 0.000 0.011 -0.002 C53 0.023 0.017 0.021 -0.001 0.013 0.000 C54 0.031 0.023 0.027 -0.002 0.013 -0.002 C55 0.023 0.019 0.025 0.002 0.014 0.001 C56 0.022 0.020 0.020 0.002 0.011 0.000 C57 0.025 0.021 0.028 -0.003 0.012 0.001 C58 0.018 0.018 0.023 0.001 0.011 0.003 C59 0.020 0.016 0.019 0.001 0.011 -0.002 C60 0.020 0.019 0.021 0.000 0.013 0.001 C61 0.016 0.017 0.019 -0.001 0.008 -0.002 C62 0.015 0.017 0.019 0.000 0.008 0.002 C63 0.017 0.015 0.016 0.002 0.006 -0.001 C64 0.016 0.017 0.017 0.002 0.010 0.000 C65 0.021 0.016 0.015 0.000 0.008 -0.002 C66 0.022 0.014 0.013 0.002 0.014 0.000 C67 0.017 0.016 0.014 0.001 0.005 0.000 C68 0.027 0.022 0.023 0.001 0.005 0.002 C69 0.020 0.019 0.021 0.000 0.012 0.005 C70 0.024 0.021 0.026 0.000 0.007 0.002 C71 0.020 0.012 0.011 -0.004 0.007 -0.004 C72 0.028 0.027 0.037 -0.006 0.013 0.001 O63 0.021 0.017 0.022 -0.002 0.011 0.000 O64 0.022 0.018 0.022 0.002 0.011 0.003 O65 0.013 0.023 0.017 0.004 0.006 -0.001 O66 0.030 0.015 0.018 -0.001 0.007 -0.001 O67 0.048 0.029 0.035 0.002 0.002 -0.006 O68 0.024 0.021 0.018 -0.002 0.006 -0.003 O69 0.026 0.022 0.022 0.003 0.004 -0.005 O70 0.042 0.033 0.040 -0.001 -0.003 0.002 O71 0.024 0.024 0.021 -0.001 0.007 0.000 O72 0.023 0.018 0.018 -0.001 0.010 -0.001 O73 0.022 0.022 0.019 0.002 0.010 0.002 O74 0.022 0.018 0.024 0.000 0.008 0.000 O75 0.022 0.020 0.024 0.004 0.009 0.001 O76 0.017 0.021 0.026 0.000 0.009 0.003 O77 0.036 0.030 0.040 -0.002 0.007 -0.002 O78 0.022 0.020 0.029 0.001 0.012 -0.001 O79 0.016 0.020 0.022 0.001 0.008 0.006 O80 0.022 0.022 0.025 0.002 0.002 0.004 O81 0.016 0.019 0.023 0.004 0.011 0.002 O82 0.018 0.020 0.023 0.003 0.010 0.003 C73 0.026 0.018 0.019 -0.002 0.007 -0.001 C74 0.021 0.021 0.020 0.000 0.004 -0.001 C75 0.033 0.026 0.025 0.000 0.003 0.000 C76 0.025 0.020 0.019 0.000 0.004 -0.003 C77 0.016 0.020 0.021 0.004 0.008 0.001 C78 0.024 0.021 0.020 0.003 0.006 -0.001 C79 0.025 0.021 0.023 -0.001 0.005 0.000 C80 0.020 0.018 0.021 0.000 0.009 -0.002 C81 0.023 0.020 0.016 -0.001 0.008 0.000 C82 0.023 0.022 0.018 -0.001 0.010 0.002 C83 0.028 0.025 0.027 -0.001 0.005 0.000 C84 0.018 0.019 0.023 0.004 0.014 0.003 C85 0.015 0.020 0.022 0.002 0.009 0.001 C86 0.017 0.022 0.023 0.003 0.010 -0.001 C87 0.021 0.019 0.021 0.003 0.008 -0.004 C88 0.022 0.025 0.025 0.002 0.009 -0.002 C89 0.019 0.020 0.020 0.000 0.011 -0.002 C90 0.017 0.017 0.020 0.000 0.007 0.000 C91 0.020 0.018 0.023 0.000 0.009 0.002 C92 0.020 0.017 0.023 0.004 0.008 -0.001 C93 0.022 0.020 0.024 0.001 0.011 0.000 C94 0.039 0.029 0.029 -0.003 -0.002 0.006 C95 0.023 0.023 0.029 0.002 0.009 -0.003 C96 0.027 0.020 0.021 -0.001 0.003 -0.001 Mo1 0.008 0.011 0.017 -0.004 0.005 -0.002 Mo2 0.013 0.014 0.017 -0.005 0.008 -0.003 Mo3 0.013 0.011 0.015 -0.006 0.007 -0.003 Mo4 0.009 0.012 0.014 -0.005 0.004 -0.002 Mo5 0.010 0.011 0.013 -0.004 0.005 -0.001 P1 0.009 0.012 0.013 -0.004 0.005 -0.002 P2 0.014 0.010 0.015 -0.003 0.007 -0.002 O83 0.013 0.016 0.016 -0.003 0.005 -0.003 O84 0.022 0.018 0.017 -0.005 0.007 -0.002 O85 0.018 0.013 0.019 -0.005 0.006 -0.002 O86 0.016 0.015 0.017 -0.001 0.008 -0.001 O87 0.018 0.012 0.018 -0.008 0.008 -0.002 O88 0.017 0.012 0.014 -0.002 0.008 -0.003 O89 0.023 0.017 0.021 -0.003 0.007 0.001 O90 0.019 0.019 0.017 -0.003 0.007 0.000 O91 0.014 0.014 0.019 -0.004 0.007 -0.001 O92 0.013 0.014 0.018 -0.001 0.009 -0.001 O93 0.014 0.013 0.016 -0.003 0.006 -0.004 O94 0.013 0.017 0.018 -0.003 0.004 -0.002 O95 0.017 0.017 0.023 0.000 0.007 -0.004 O96 0.018 0.018 0.020 -0.003 0.008 -0.002 O97 0.014 0.011 0.015 -0.004 0.004 -0.001 O98 0.010 0.014 0.023 0.007 0.003 -0.001 O99 0.011 0.011 0.017 -0.001 0.005 -0.002 O100 0.013 0.015 0.016 -0.007 0.007 -0.001 O101 0.019 0.011 0.017 -0.002 0.006 -0.004 O102 0.016 0.017 0.014 -0.007 0.004 -0.004 O103 0.017 0.013 0.020 0.000 0.004 -0.004 O104 0.014 0.015 0.019 0.000 0.006 -0.002 O105 0.015 0.012 0.009 -0.001 0.003 -0.002 Mo6 0.013 0.012 0.011 0.002 0.006 0.000 Mo7 0.011 0.013 0.013 0.002 0.006 0.001 Mo8 0.010 0.013 0.009 0.000 0.003 -0.001 Mo9 0.011 0.010 0.011 0.001 0.006 0.000 Mo10 0.010 0.014 0.012 0.004 0.004 0.001 P3 0.012 0.009 0.012 0.000 0.005 -0.001 P4 0.014 0.008 0.013 0.000 0.007 -0.002 O106 0.012 0.014 0.017 0.002 0.005 -0.001 O107 0.012 0.012 0.011 0.001 0.007 -0.001 O108 0.013 0.013 0.015 -0.002 0.006 0.000 O109 0.013 0.013 0.014 0.004 0.007 0.002 O110 0.016 0.013 0.015 0.003 0.006 -0.001 O111 0.017 0.021 0.018 0.003 0.007 -0.001 O112 0.015 0.015 0.018 0.003 0.009 0.000 O113 0.015 0.014 0.015 0.003 0.009 0.001 O114 0.019 0.018 0.018 0.004 0.009 0.008 O115 0.017 0.016 0.019 0.003 0.011 0.000 O116 0.017 0.015 0.017 -0.002 0.008 0.000 O117 0.016 0.016 0.018 0.001 0.005 -0.001 O118 0.018 0.014 0.018 0.000 0.004 -0.001 O119 0.015 0.016 0.015 -0.001 0.010 0.002 O120 0.017 0.014 0.015 -0.001 0.010 0.000 O121 0.013 0.014 0.015 0.001 0.003 -0.003 O122 0.017 0.017 0.022 0.003 0.010 -0.001 O123 0.020 0.021 0.018 -0.002 0.008 0.000 O124 0.018 0.014 0.023 0.007 0.012 0.000 O125 0.021 0.015 0.020 0.004 0.008 -0.001 O126 0.017 0.017 0.024 0.005 0.007 0.005 O127 0.018 0.016 0.017 0.002 0.006 -0.001 O128 0.016 0.019 0.015 -0.002 0.003 -0.001 Mo16 0.011 0.012 0.013 -0.002 0.005 -0.002 Mo17 0.010 0.016 0.015 -0.006 0.006 -0.004 Mo18 0.014 0.016 0.014 -0.004 0.008 -0.004 Mo19 0.010 0.013 0.013 -0.001 0.004 -0.001 Mo20 0.011 0.013 0.014 -0.001 0.006 -0.002 P5 0.012 0.010 0.014 -0.001 0.006 -0.001 P6 0.010 0.009 0.014 0.000 0.003 0.001 O129 0.017 0.013 0.020 -0.005 0.007 -0.001 O130 0.019 0.023 0.021 -0.002 0.007 -0.002 O131 0.017 0.018 0.016 -0.002 0.008 0.001 O132 0.019 0.018 0.018 -0.003 0.010 0.002 O133 0.018 0.014 0.015 -0.003 0.009 -0.003 O134 0.018 0.018 0.020 -0.001 0.009 -0.001 O135 0.017 0.018 0.022 -0.005 0.014 -0.003 O136 0.016 0.015 0.020 -0.004 0.011 0.000 O137 0.019 0.022 0.021 -0.001 0.010 -0.003 O138 0.022 0.023 0.021 0.000 0.007 0.000 O139 0.018 0.018 0.019 -0.003 0.008 0.000 O140 0.017 0.019 0.024 -0.005 0.016 -0.002 O141 0.015 0.019 0.019 -0.005 0.012 -0.004 O142 0.022 0.017 0.020 -0.002 0.009 -0.004 O143 0.020 0.012 0.016 0.000 0.010 -0.001 O144 0.018 0.022 0.021 -0.002 0.007 -0.001 O145 0.018 0.015 0.016 -0.001 0.010 -0.001 O146 0.015 0.015 0.019 -0.004 0.010 0.001 O147 0.022 0.020 0.022 -0.002 0.008 0.004 O148 0.017 0.017 0.017 -0.001 0.006 -0.001 O149 0.018 0.020 0.021 0.001 0.002 0.003 O150 0.015 0.011 0.017 -0.002 0.010 0.001 O151 0.015 0.018 0.022 -0.005 0.005 0.001 Mo11 0.015 0.025 0.012 0.007 0.008 0.009 Mo12 0.013 0.017 0.014 0.005 0.008 0.005 Mo13 0.014 0.016 0.011 0.001 0.004 0.002 Mo14 0.015 0.013 0.011 0.002 0.006 0.001 Mo15 0.013 0.019 0.012 0.003 0.005 0.005 P7 0.012 0.011 0.012 0.000 0.004 0.001 P8 0.021 0.010 0.021 0.002 0.013 0.001 O152 0.019 0.016 0.021 -0.003 0.006 0.004 O153 0.021 0.019 0.023 0.001 0.011 0.004 O154 0.022 0.019 0.018 0.001 0.011 0.006 O155 0.019 0.017 0.016 0.000 0.011 0.007 O156 0.023 0.022 0.019 0.002 0.010 0.006 O157 0.022 0.025 0.026 -0.001 0.012 0.001 O158 0.024 0.025 0.017 -0.003 0.007 0.013 O159 0.019 0.019 0.023 0.002 0.014 0.002 O160 0.020 0.024 0.022 0.003 0.010 0.008 O161 0.023 0.021 0.027 0.001 0.010 -0.001 O162 0.022 0.026 0.021 0.000 0.009 0.005 O163 0.022 0.021 0.019 0.001 0.011 0.000 O164 0.027 0.027 0.026 -0.003 0.008 0.005 O165 0.023 0.026 0.025 0.002 0.013 0.000 O166 0.021 0.022 0.022 -0.003 0.006 0.002 O167 0.017 0.020 0.021 -0.001 0.011 0.002 O168 0.021 0.018 0.019 0.000 0.010 0.000 O169 0.020 0.021 0.022 -0.003 0.012 0.000 O170 0.020 0.017 0.024 -0.004 0.009 0.000 O171 0.018 0.020 0.024 0.000 0.005 0.003 O172 0.018 0.016 0.021 0.000 0.010 0.004 O173 0.016 0.019 0.019 0.004 0.009 0.002 O174 0.024 0.024 0.020 0.004 0.010 0.008 K1 0.063 0.039 0.046 0.007 -0.003 -0.013 O19W 0.049 0.044 0.047 -0.001 0.006 0.004 O1W 0.020 0.019 0.025 0.002 0.002 -0.001 O2W 0.018 0.017 0.017 0.003 0.008 0.001 O3W 0.024 0.017 0.030 0.004 0.011 0.000 O4W 0.025 0.026 0.038 -0.001 0.003 0.001 O5W 0.034 0.025 0.041 -0.004 0.005 -0.001 O6W 0.019 0.019 0.021 0.001 0.013 0.004 O7W 0.030 0.023 0.026 -0.002 0.005 0.003 O8W 0.029 0.025 0.030 0.002 0.013 0.004 O9W 0.021 0.012 0.021 0.003 0.002 -0.001 O10W 0.034 0.036 0.052 0.000 0.007 -0.005 O11W 0.031 0.028 0.037 0.001 0.007 0.000 O12W 0.043 0.021 0.036 0.007 0.024 0.006 O13W 0.026 0.016 0.034 0.011 0.019 0.013 O16W 0.048 0.040 0.044 0.000 -0.001 -0.006 O17W 0.040 0.037 0.063 -0.005 0.003 -0.003 O18W 0.052 0.044 0.050 0.002 0.004 0.000 O20W 0.016 0.021 0.023 -0.004 0.006 0.003 O15W 0.031 0.031 0.035 -0.007 0.004 0.001 O14W 0.021 0.023 0.026 -0.003 0.012 -0.002 K2 0.016 0.022 0.013 -0.005 0.005 -0.001 K3 0.014 0.015 0.017 -0.001 0.004 -0.003 K4 0.018 0.012 0.020 0.000 0.006 0.001 K5 0.023 0.017 0.021 -0.004 0.011 -0.006 K6 0.014 0.016 0.020 0.003 0.006 0.002 K7 0.016 0.014 0.019 -0.004 0.009 0.000 K8 0.022 0.022 0.028 -0.002 0.006 -0.001 K9 0.018 0.020 0.027 0.005 0.010 0.005 K10 0.017 0.021 0.023 0.003 0.006 -0.004 K11 0.017 0.014 0.029 -0.002 0.012 0.001 K12 0.028 0.026 0.026 -0.005 0.000 0.006 K13 0.023 0.020 0.025 0.004 0.012 0.003 K14 0.036 0.020 0.063 0.002 0.024 0.003 K15 0.032 0.031 0.028 -0.008 0.009 0.000 K16 0.081 0.034 0.043 0.007 0.017 0.009 K17 0.053 0.024 0.051 -0.004 0.042 -0.001 K18 0.074 0.049 0.048 0.002 0.019 -0.006 K19A 0.048 0.046 0.047 0.000 0.016 0.000 K20 0.045 0.043 0.049 -0.005 0.015 -0.001 K21 0.056 0.046 0.060 -0.013 0.020 -0.014 Na1 0.009 0.027 0.043 0.005 0.007 0.003 Na2 0.022 0.026 0.042 -0.012 -0.005 -0.001 O21W 0.045 0.040 0.043 0.003 0.013 -0.005 K19B 0.099 0.065 0.074 0.001 -0.013 -0.023 C18 0.029 0.024 0.029 -0.006 0.013 0.000 O15 0.042 0.033 0.046 -0.004 0.004 -0.003 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 C12 O1 K13 113.1(6) . . ? C8 O2 K3 146.7(7) . . ? C1 O3 C9 116.2(9) . . ? C11 O4 C19 117.4(9) . . ? C10 O5 K16 106.3(6) . . ? C11 O5 C10 113.6(9) . . ? C11 O5 K16 123.9(6) . . ? C23 O6 K16 129.6(8) . . ? C7 O7 C4 118.3(9) . . ? C2 O8 K3 150.8(7) . . ? C2 O8 K7 90.1(6) . . ? C2 O8 K20 98.7(7) . . ? K3 O8 K7 86.0(2) . . ? K3 O8 K20 56.3(2) . . ? K7 O8 K20 53.7(2) . . ? C3 O9 K2 152.7(7) . . ? C3 O9 K7 105.1(6) . . ? K2 O9 K7 89.2(2) . . ? C1 O10 C5 115.7(9) . . ? C21 O12 K11 138.7(7) . 3_454 ? C21 O12 K21 106.1(6) . 3_454 ? K21 O12 K11 63.1(3) 3_454 3_454 ? C16 O14 C15 116.3(9) . . ? C16 O16 C17 115.3(9) . . ? C22 O17 K11 147.1(6) . 3_454 ? C14 O18 K1 152.7(8) . 3_454 ? C24 O19 K2 126.3(6) . . ? C7 O20 C13 112.0(9) . . ? O3 C1 C2 108.4(9) . . ? O10 C1 O3 112.8(9) . . ? O10 C1 C2 110.0(9) . . ? O8 C2 C1 112.5(9) . . ? O8 C2 C3 112.1(10) . . ? C3 C2 C1 112.5(10) . . ? O9 C3 C2 109.1(9) . . ? O9 C3 C4 107.4(9) . . ? C2 C3 C4 112.4(10) . . ? O7 C4 C3 108.0(9) . . ? O7 C4 C5 111.6(10) . . ? C5 C4 C3 106.8(10) . . ? O10 C5 C4 113.3(10) . . ? O10 C5 C6 104.4(10) . . ? C6 C5 C4 111.4(10) . . ? O11 C6 C5 116.2(12) . . ? O21 C6 C5 109.1(11) . . ? O7 C7 O20 113.6(10) . . ? O7 C7 C24 107.9(9) . . ? O20 C7 C24 110.4(9) . . ? O2 C8 C9 107.7(9) . . ? O2 C8 C12 109.5(9) . . ? C9 C8 C12 110.1(9) . . ? O3 C9 C8 110.3(9) . . ? O3 C9 C10 112.3(9) . . ? C8 C9 C10 108.8(9) . . ? O5 C10 C9 109.7(9) . . ? O5 C10 C23 106.0(9) . . ? C23 C10 C9 115.2(10) . . ? O4 C11 O5 109.9(9) . . ? O4 C11 C12 107.5(9) . . ? O5 C11 C12 111.0(9) . . ? O1 C12 C8 112.0(9) . . ? O1 C12 C11 111.8(9) . . ? C11 C12 C8 111.3(10) . . ? O20 C13 C14 109.1(10) . . ? O20 C13 C15 109.1(10) . . ? C15 C13 C14 112.2(10) . . ? O18 C14 C13 110.0(10) . . ? O14 C15 C13 110.9(9) . . ? O14 C15 C22 103.7(9) . . ? C22 C15 C13 109.9(9) . . ? O14 C16 C21 108.0(9) . . ? O16 C16 O14 111.9(9) . . ? O16 C16 C21 110.1(9) . . ? O16 C17 C19 106.0(9) . 2_656 ? O16 C17 C18 109.5(10) . . ? C18 C17 C19 114.2(10) . 2_656 ? O4 C19 C17 109.7(9) . 2_656 ? O4 C19 C20 107.8(9) . . ? C20 C19 C17 109.1(9) . 2_656 ? O13 C20 C19 110.1(9) . . ? O13 C20 C21 109.6(9) . 2_656 ? C19 C20 C21 109.6(9) . 2_656 ? O12 C21 C16 108.4(9) . . ? O12 C21 C20 112.1(9) . 2_656 ? O12 C21 K21 50.3(5) . 3_454 ? C16 C21 K21 137.8(7) . 3_454 ? C20 C21 C16 110.1(9) 2_656 . ? C20 C21 K21 111.9(7) 2_656 3_454 ? O17 C22 C15 110.7(9) . . ? O17 C22 C24 105.1(9) . . ? C15 C22 C24 109.2(9) . . ? O6 C23 C10 108.0(10) . . ? O19 C24 C7 112.1(9) . . ? O19 C24 C22 112.6(9) . . ? C22 C24 C7 109.1(10) . . ? C27 O22 Na1 130.3(7) . 1_565 ? C28 O23 K11 137.5(6) . 1_565 ? C29 O24 C31 118.1(9) . . ? C34 O25 C26 117.4(9) . . ? C25 O26 Na2 139.7(7) . . ? C29 O26 C25 116.9(9) . . ? C29 O26 Na2 102.8(7) . . ? C46 O27 C39 117.4(9) 2_657 . ? C32 O28 K11 149.2(7) . 1_565 ? C46 O30 C30 114.3(9) . . ? C41 O31 K19A 106.9(6) . 4_556 ? C41 O31 K19B 112.7(7) . 4_556 ? C43 O31 C41 115.6(9) . . ? C43 O31 K19A 129.1(7) . 4_556 ? C43 O31 K19B 126.5(7) . 4_556 ? C40 O32 K2 138.8(7) . 4_556 ? C44 O33 K19A 116.5(8) . 4_556 ? C44 O33 K19B 104.3(8) . 4_556 ? K19A O33 K19B 12.5(3) 4_556 4_556 ? C42 O34 K5 113.5(7) . 4_556 ? C34 O35 C35 114.0(8) . . ? C34 O35 K12 106.5(6) . . ? C35 O35 K12 138.9(7) . . ? C36 O37 K6 137.8(7) . 1_565 ? C37 O38 C43 116.1(8) . . ? C48 O40 K10 125.9(7) . . ? C48 O40 K12 129.9(7) . . ? K12 O40 K10 87.5(2) . . ? C45 O41 Na2 138.1(9) . . ? O26 C25 C26 108.2(9) . . ? O26 C25 C48 108.0(9) . . ? C48 C25 C26 111.9(9) . . ? O25 C26 C25 108.3(9) . . ? O25 C26 C27 108.5(9) . . ? C27 C26 C25 109.7(9) . . ? O22 C27 C26 112.4(9) . . ? O22 C27 C28 105.8(9) . . ? C26 C27 C28 113.0(10) . . ? O23 C28 C27 112.1(9) . . ? O23 C28 C29 110.1(9) . . ? C27 C28 C29 109.6(9) . . ? O24 C29 C28 110.0(9) . . ? O26 C29 O24 110.3(9) . . ? O26 C29 C28 111.2(9) . . ? O30 C30 C31 107.0(10) . . ? O30 C30 C45 110.3(10) . . ? C45 C30 C31 113.5(10) . . ? O24 C31 C30 110.4(10) . . ? O24 C31 C32 109.2(10) . . ? C30 C31 C32 111.5(10) . . ? O28 C32 C31 113.4(9) . . ? O28 C32 C33 108.0(10) . . ? C33 C32 C31 108.9(10) . . ? O29 C33 C32 110.8(10) . . ? O29 C33 C46 110.2(10) . . ? C32 C33 C46 111.9(11) . . ? O25 C34 O35 111.1(9) . . ? O25 C34 C38 110.6(9) . . ? O35 C34 C38 110.2(9) . . ? O35 C35 C37 107.8(9) . . ? O35 C35 C47 106.5(10) . . ? C47 C35 C37 114.3(10) . . ? O37 C36 C37 107.1(9) . . ? O37 C36 C38 110.0(9) . . ? C37 C36 C38 108.1(9) . . ? O38 C37 C35 107.7(9) . . ? O38 C37 C36 108.1(9) . . ? C36 C37 C35 108.6(9) . . ? O36 C38 C34 109.3(9) . . ? O36 C38 C36 110.1(9) . . ? C34 C38 C36 109.1(9) . . ? O27 C39 C40 106.4(9) . . ? O27 C39 C41 110.7(9) . . ? C40 C39 C41 112.3(9) . . ? O32 C40 C39 112.1(9) . . ? O32 C40 C42 105.5(9) . . ? C39 C40 C42 109.2(9) . . ? O31 C41 C39 106.9(9) . . ? C44 C41 O31 106.4(9) . . ? C44 C41 C39 114.1(10) . . ? O34 C42 C40 114.7(9) . . ? O34 C42 C43 110.7(9) . . ? C43 C42 C40 109.4(9) . . ? O31 C43 O38 108.8(9) . . ? O31 C43 C42 112.1(9) . . ? O38 C43 C42 107.0(9) . . ? O33 C44 C41 113.8(11) . . ? O33 C44 K19B 52.0(6) . 4_556 ? C41 C44 K19B 93.2(8) . 4_556 ? O41 C45 C30 114.9(12) . . ? O27 C46 O30 111.0(10) 2_657 . ? O27 C46 C33 108.5(10) 2_657 . ? O30 C46 C33 109.4(10) . . ? O39 C47 C35 121.4(14) . . ? O42 C47 C35 113.1(13) . . ? O40 C48 C25 116.4(10) . . ? C51 O44 C52 112.6(9) . . ? C66 O45 C51 118.9(9) . . ? C50 O46 K2 119.6(6) . 4_546 ? C55 O48 C53 117.2(9) . . ? C55 O49 C57 117.0(9) . . ? C56 O50 K6 108.5(6) . . ? C69 O51 K6 115.2(6) . . ? C60 O52 C58 115.7(9) . . ? C59 O53 K10 119.0(6) . . ? C60 O53 C59 114.4(9) . . ? C60 O53 K10 117.8(6) . . ? C70 O56 K10 118.4(7) . . ? C70 O56 Na2 111.7(8) . . ? K10 O56 Na2 114.1(4) . . ? C63 O57 C64 118.1(8) . . ? C64 O58 C65 112.7(8) . . ? C64 O58 K1 123.6(6) . . ? C65 O58 K1 120.2(6) . . ? C68 O59 K1 102.4(7) . . ? C67 O60 K11 106.7(6) . . ? O47 C49 C50 111.4(10) . . ? O47 C49 C53 109.1(9) . . ? C53 C49 C50 109.1(9) . . ? O46 C50 C49 112.2(9) . . ? O46 C50 C51 110.3(9) . . ? C51 C50 C49 109.1(10) . . ? O44 C51 O45 109.3(9) . . ? O44 C51 C50 112.3(9) . . ? O45 C51 C50 108.4(9) . . ? O44 C52 C53 108.0(10) . . ? O44 C52 C54 104.5(10) . . ? C53 C52 C54 114.8(10) . . ? O48 C53 C49 107.3(9) . . ? O48 C53 C52 109.7(10) . . ? C52 C53 C49 110.7(10) . . ? O43 C54 C52 110.2(11) . . ? O48 C55 C56 110.0(10) . . ? O49 C55 O48 112.1(10) . . ? O49 C55 C56 112.2(9) . . ? O50 C56 C55 113.6(9) . . ? O50 C56 C69 111.7(10) . . ? C69 C56 C55 110.4(10) . . ? O49 C57 C58 107.1(10) . . ? O49 C57 C72 104.6(10) . . ? C58 C57 C72 113.1(10) . . ? O52 C58 C57 109.2(9) . . ? O52 C58 C69 109.8(9) . . ? C69 C58 C57 108.1(9) . . ? O53 C59 C63 111.0(9) . . ? O53 C59 C70 105.6(9) . . ? C63 C59 C70 113.4(10) . . ? O52 C60 O53 112.3(9) . . ? O52 C60 C61 110.2(9) . . ? O53 C60 C61 109.4(9) . . ? O54 C61 C60 107.4(9) . . ? O54 C61 C62 108.7(9) . . ? C60 C61 C62 110.8(9) . . ? O55 C62 C61 112.0(9) . . ? O55 C62 C63 109.2(9) . . ? C63 C62 C61 106.6(9) . . ? O57 C63 C59 110.9(9) . . ? O57 C63 C62 106.7(9) . . ? C59 C63 C62 109.0(9) . . ? O57 C64 C67 106.8(9) . . ? O58 C64 O57 110.3(9) . . ? O58 C64 C67 111.9(9) . . ? O58 C65 C66 109.9(9) . 2_657 ? O58 C65 C68 108.0(9) . . ? C68 C65 C66 114.0(10) . 2_657 ? O45 C66 C65 110.1(9) . 2_657 ? O45 C66 C71 105.2(8) . . ? C65 C66 C71 110.7(9) 2_657 . ? O60 C67 C64 113.3(9) . . ? O60 C67 C71 109.0(9) . 2_657 ? C64 C67 C71 109.9(9) . 2_657 ? O59 C68 C65 111.2(10) . . ? O51 C69 C56 106.9(9) . . ? O51 C69 C58 112.1(9) . . ? C58 C69 C56 107.2(9) . . ? O56 C70 C59 112.4(10) . . ? O61 C71 C66 105.6(8) . . ? O61 C71 C67 113.1(9) . 2_657 ? C67 C71 C66 110.6(9) 2_657 . ? O62 C72 C57 112.6(11) . . ? C74 O64 K11 120.1(7) . 3_454 ? C74 O64 K21 143.8(7) . 3_454 ? K11 O64 K21 56.0(2) 3_454 3_454 ? C96 O65 C77 113.7(8) 2_656 . ? C96 O66 C75 118.7(9) . . ? C78 O68 C76 118.3(9) . . ? C78 O69 C79 113.0(9) . . ? C82 O71 K2 130.8(7) . . ? C89 O73 C80 115.6(8) . . ? C89 O74 C93 115.7(9) . . ? C89 O74 K18 112.2(6) . . ? C93 O74 K18 125.5(7) . . ? C90 O75 K3 104.9(6) . . ? C88 O80 K15 120.9(7) . 4_646 ? C84 O81 C87 113.8(9) . . ? C84 O81 K15 115.7(6) . 4_646 ? C87 O81 K15 119.4(7) . 4_646 ? C84 O82 C92 114.8(9) . . ? O63 C73 C74 110.9(10) . . ? O63 C73 C76 107.0(9) . . ? C74 C73 C76 109.7(10) . . ? O64 C74 C73 112.1(9) . . ? O64 C74 C96 111.0(9) . . ? C73 C74 C96 109.9(10) . . ? O66 C75 C76 111.0(10) . . ? C94 C75 O66 108.5(10) . . ? C94 C75 C76 117.8(11) . . ? O68 C76 C73 104.3(9) . . ? O68 C76 C75 110.0(10) . . ? C73 C76 C75 114.6(10) . . ? O65 C77 C86 108.1(9) . . ? O65 C77 C87 109.9(9) . . ? C86 C77 C87 106.6(9) . . ? O68 C78 C82 106.1(10) . . ? O69 C78 O68 112.2(10) . . ? O69 C78 C82 111.9(10) . . ? O69 C79 C80 108.7(10) . . ? O69 C79 C83 106.5(10) . . ? C83 C79 C80 114.6(10) . . ? O73 C80 C79 109.1(10) . . ? O73 C80 C81 108.9(10) . . ? C81 C80 C79 111.6(10) . . ? O72 C81 C80 113.6(9) . . ? O72 C81 C82 108.9(9) . . ? C80 C81 C82 114.5(10) . . ? O71 C82 C78 112.0(9) . . ? O71 C82 C81 113.7(10) . . ? C81 C82 C78 106.9(9) . . ? O70 C83 C79 103.2(10) . . ? O81 C84 C85 111.9(9) . . ? O82 C84 O81 110.1(9) . . ? O82 C84 C85 110.6(9) . . ? O79 C85 C84 107.6(9) . . ? O79 C85 C86 109.7(9) . . ? C86 C85 C84 109.8(10) . . ? O78 C86 C77 107.4(9) . . ? O78 C86 C85 110.7(10) . . ? C85 C86 C77 107.3(10) . . ? O81 C87 C77 108.5(9) . . ? O81 C87 C88 107.9(9) . . ? C77 C87 C88 113.4(10) . . ? O80 C88 C87 112.0(10) . . ? O73 C89 C90 107.1(9) . . ? O74 C89 O73 110.3(9) . . ? O74 C89 C90 112.8(9) . . ? O75 C90 C89 113.0(9) . . ? O75 C90 C91 109.0(10) . . ? C91 C90 C89 114.7(10) . . ? O76 C91 C90 107.9(9) . . ? O76 C91 C92 110.1(10) . . ? C90 C91 C92 111.2(10) . . ? O82 C92 C91 107.9(9) . . ? O82 C92 C93 109.2(10) . . ? C91 C92 C93 108.1(10) . . ? O74 C93 C92 108.6(9) . . ? O74 C93 C95 105.6(9) . . ? C95 C93 C92 114.1(10) . . ? C75 C94 O67 114.1(12) . . ? O77 C95 C93 110.5(10) . . ? O65 C96 C74 108.1(9) 2_656 . ? O66 C96 O65 111.4(10) . 2_656 ? O66 C96 C74 108.9(10) . . ? O91 Mo1 O92 73.3(3) . . ? O91 Mo1 O93 81.3(3) . . ? O91 Mo1 K14 46.2(2) . 1_565 ? O92 Mo1 O93 80.9(3) . . ? O92 Mo1 K14 118.4(2) . 1_565 ? O93 Mo1 K14 79.9(2) . 1_565 ? O94 Mo1 O91 146.9(3) . . ? O94 Mo1 O92 82.2(3) . . ? O94 Mo1 O93 73.1(3) . . ? O94 Mo1 K14 142.9(2) . 1_565 ? O95 Mo1 O91 97.0(4) . . ? O95 Mo1 O92 165.9(3) . . ? O95 Mo1 O93 87.7(3) . . ? O95 Mo1 O94 102.4(4) . . ? O95 Mo1 K14 50.8(3) . 1_565 ? O96 Mo1 O91 102.8(4) . . ? O96 Mo1 O92 89.7(3) . . ? O96 Mo1 O93 168.2(3) . . ? O96 Mo1 O94 98.8(4) . . ? O96 Mo1 O95 102.7(4) . . ? O96 Mo1 K14 111.1(3) . 1_565 ? O86 Mo2 O87 74.4(3) . . ? O86 Mo2 O91 151.9(3) . . ? O86 Mo2 O92 86.1(3) . . ? O86 Mo2 K20 72.0(3) . . ? O87 Mo2 O92 72.6(3) . . ? O87 Mo2 K20 120.5(2) . . ? O89 Mo2 O86 99.2(4) . . ? O89 Mo2 O87 93.9(4) . . ? O89 Mo2 O91 98.4(4) . . ? O89 Mo2 O92 163.7(3) . . ? O89 Mo2 K20 138.7(3) . . ? O90 Mo2 O86 97.8(4) . . ? O90 Mo2 O87 160.9(3) . . ? O90 Mo2 O89 104.7(4) . . ? O90 Mo2 O91 98.7(4) . . ? O90 Mo2 O92 89.7(3) . . ? O90 Mo2 K20 40.8(3) . . ? O91 Mo2 O87 82.8(3) . . ? O91 Mo2 O92 71.4(3) . . ? O91 Mo2 K20 107.4(3) . . ? O92 Mo2 K20 57.6(2) . . ? O83 Mo3 O87 88.7(3) . . ? O83 Mo3 K5 52.23(19) . . ? O84 Mo3 O83 174.1(3) . . ? O84 Mo3 O85 102.3(4) . . ? O84 Mo3 O86 99.6(4) . . ? O84 Mo3 O87 85.5(3) . . ? O84 Mo3 O88 100.6(4) . . ? O84 Mo3 K5 132.8(3) . . ? O85 Mo3 O83 83.3(3) . . ? O85 Mo3 O86 101.4(3) . . ? O85 Mo3 O87 169.7(3) . . ? O85 Mo3 O88 102.1(3) . . ? O85 Mo3 K5 53.0(3) . . ? O86 Mo3 O83 77.4(3) . . ? O86 Mo3 O87 70.4(3) . . ? O86 Mo3 K5 122.7(2) . . ? O87 Mo3 K5 125.6(2) . . ? O88 Mo3 O83 79.8(3) . . ? O88 Mo3 O86 144.8(3) . . ? O88 Mo3 O87 82.7(3) . . ? O88 Mo3 K5 57.2(2) . . ? O88 Mo4 O99 84.6(3) . . ? O88 Mo4 O100 146.7(3) . . ? O88 Mo4 O105 81.1(3) . . ? O88 Mo4 K5 52.4(2) . . ? O88 Mo4 K9 141.7(2) . 4_556 ? O88 Mo4 K17 128.4(2) . 1_565 ? O99 Mo4 K5 79.89(19) . . ? O99 Mo4 K9 80.49(19) . 4_556 ? O99 Mo4 K17 113.2(2) . 1_565 ? O100 Mo4 O99 68.3(3) . . ? O100 Mo4 O105 77.8(3) . . ? O100 Mo4 K5 134.7(2) . . ? O100 Mo4 K9 54.2(2) . 4_556 ? O100 Mo4 K17 53.8(2) . 1_565 ? O101 Mo4 O88 98.0(3) . . ? O101 Mo4 O99 88.4(3) . . ? O101 Mo4 O100 100.1(3) . . ? O101 Mo4 O105 173.6(3) . . ? O101 Mo4 K5 46.0(3) . . ? O101 Mo4 K9 46.8(3) . 4_556 ? O101 Mo4 K17 128.9(3) . 1_565 ? O102 Mo4 O88 105.2(3) . . ? O102 Mo4 O99 162.6(3) . . ? O102 Mo4 O100 97.1(3) . . ? O102 Mo4 O101 104.1(4) . . ? O102 Mo4 O105 82.3(3) . . ? O102 Mo4 K5 117.5(3) . . ? O102 Mo4 K9 99.1(3) . 4_556 ? O102 Mo4 K17 49.5(3) . 1_565 ? O105 Mo4 O99 85.2(3) . . ? O105 Mo4 K5 131.95(19) . . ? O105 Mo4 K9 131.97(19) . 4_556 ? O105 Mo4 K17 54.8(2) . 1_565 ? K9 Mo4 K5 90.17(6) 4_556 . ? K17 Mo4 K5 166.73(8) 1_565 . ? K17 Mo4 K9 89.87(7) 1_565 4_556 ? O93 Mo5 K9 139.61(19) . 4_556 ? O94 Mo5 O93 70.1(3) . . ? O94 Mo5 O99 83.4(3) . . ? O94 Mo5 K9 135.9(2) . 4_556 ? O97 Mo5 O93 87.8(3) . . ? O97 Mo5 O94 100.9(3) . . ? O97 Mo5 O99 156.2(3) . . ? O97 Mo5 O100 96.9(3) . . ? O97 Mo5 K9 109.9(3) . 4_556 ? O98 Mo5 O93 161.2(3) . . ? O98 Mo5 O94 94.6(3) . . ? O98 Mo5 O97 106.2(4) . . ? O98 Mo5 O99 96.6(3) . . ? O98 Mo5 O100 100.2(4) . . ? O98 Mo5 K9 47.3(3) . 4_556 ? O99 Mo5 O93 71.5(3) . . ? O99 Mo5 K9 80.9(2) . 4_556 ? O100 Mo5 O93 90.1(3) . . ? O100 Mo5 O94 152.7(3) . . ? O100 Mo5 O99 72.3(3) . . ? O100 Mo5 K9 52.9(2) . 4_556 ? O83 P1 O92 110.8(4) . . ? O83 P1 O99 107.8(4) . . ? O83 P1 O104 111.9(4) . . ? O83 P1 K20 79.2(3) . . ? O92 P1 O99 109.1(4) . . ? O92 P1 K20 60.7(3) . . ? O99 P1 K20 169.7(3) . . ? O104 P1 O92 109.8(4) . . ? O104 P1 O99 107.3(4) . . ? O104 P1 K20 76.2(3) . . ? O93 P2 O87 111.8(4) . . ? O103 P2 O87 106.2(5) . . ? O103 P2 O93 109.6(4) . . ? O105 P2 O87 109.1(4) . . ? O105 P2 O93 109.8(4) . . ? O105 P2 O103 110.3(4) . . ? Mo3 O83 K5 87.5(2) . . ? Mo3 O83 K7 102.4(3) . . ? P1 O83 Mo3 117.4(4) . . ? P1 O83 K5 126.6(4) . . ? P1 O83 K7 120.2(4) . . ? K7 O83 K5 96.0(2) . . ? Mo3 O85 K2 162.6(4) . . ? Mo3 O85 K5 98.4(3) . . ? Mo3 O85 K7 96.5(3) . . ? K2 O85 K5 98.9(2) . . ? K2 O85 K7 87.0(2) . . ? K5 O85 K7 82.5(2) . . ? Mo2 O86 Mo3 121.2(4) . . ? Mo2 O86 K7 122.5(3) . . ? Mo3 O86 K7 93.4(3) . . ? Mo2 O87 Mo3 93.9(3) . . ? P2 O87 Mo2 129.0(4) . . ? P2 O87 Mo3 135.2(4) . . ? Mo3 O88 Mo4 149.0(4) . . ? Mo3 O88 K5 90.9(3) . . ? Mo4 O88 K5 97.6(3) . . ? Mo2 O90 K20 116.5(4) . . ? Mo1 O91 Mo2 121.6(4) . . ? Mo1 O91 K14 104.1(3) . 1_565 ? Mo2 O91 K14 133.7(4) . 1_565 ? Mo1 O92 Mo2 93.4(3) . . ? Mo1 O92 K20 122.8(3) . . ? Mo2 O92 K20 86.2(2) . . ? P1 O92 Mo1 124.8(4) . . ? P1 O92 Mo2 130.7(4) . . ? P1 O92 K20 95.3(4) . . ? Mo1 O93 Mo5 92.8(3) . . ? P2 O93 Mo1 125.9(4) . . ? P2 O93 Mo5 126.1(4) . . ? Mo1 O94 Mo5 123.9(4) . . ? Mo1 O94 K12 119.4(3) . . ? Mo5 O94 K12 113.0(3) . . ? Mo1 O95 K14 102.1(4) . 1_565 ? Mo5 O97 K6 173.7(4) . 1_565 ? Mo5 O98 K9 106.2(3) . 4_556 ? Mo5 O98 K12 101.6(3) . . ? K9 O98 K12 135.9(3) 4_556 . ? Mo5 O99 Mo4 97.7(3) . . ? P1 O99 Mo4 135.0(4) . . ? P1 O99 Mo5 127.2(4) . . ? Mo4 O100 K9 93.1(3) . 4_556 ? Mo4 O100 K17 92.9(3) . 1_565 ? Mo5 O100 Mo4 121.4(4) . . ? Mo5 O100 K9 96.3(3) . 4_556 ? Mo5 O100 K17 128.3(3) . 1_565 ? K17 O100 K9 121.2(3) 1_565 4_556 ? Mo4 O101 K5 108.2(3) . . ? Mo4 O101 K6 135.9(4) . 4_556 ? Mo4 O101 K9 105.9(3) . 4_556 ? K5 O101 K6 87.5(2) . 4_556 ? K9 O101 K5 138.4(3) 4_556 . ? K9 O101 K6 84.1(2) 4_556 4_556 ? Mo4 O102 K17 103.0(3) . 1_565 ? P2 O103 K14 113.0(4) . 1_565 ? P2 O103 K19A 132.0(4) . 1_565 ? P2 O103 K19B 127.6(5) . 1_565 ? K19A O103 K14 115.0(3) 1_565 1_565 ? K19A O103 K19B 9.5(3) 1_565 1_565 ? P1 O104 K12 132.5(4) . . ? Mo4 O105 K17 86.1(2) . 1_565 ? P2 O105 Mo4 121.0(4) . . ? P2 O105 K17 131.7(4) . 1_565 ? O109 Mo6 K9 134.82(19) . . ? O109 Mo6 K17 105.90(19) . 4_556 ? O110 Mo6 O109 71.3(3) . . ? O110 Mo6 O119 83.0(3) . . ? O110 Mo6 K9 112.5(2) . . ? O110 Mo6 K17 164.5(2) . 4_556 ? O119 Mo6 O109 73.0(3) . . ? O119 Mo6 K9 63.3(2) . . ? O119 Mo6 K17 111.1(2) . 4_556 ? O120 Mo6 O109 89.0(3) . . ? O120 Mo6 O110 152.5(3) . . ? O120 Mo6 O119 72.8(3) . . ? O120 Mo6 K9 68.2(2) . . ? O120 Mo6 K17 38.9(2) . 4_556 ? O123 Mo6 O109 87.6(3) . . ? O123 Mo6 O110 100.8(4) . . ? O123 Mo6 O119 158.0(3) . . ? O123 Mo6 O120 97.1(4) . . ? O123 Mo6 K9 131.9(3) . . ? O123 Mo6 K17 63.7(3) . 4_556 ? O124 Mo6 O109 163.4(3) . . ? O124 Mo6 O110 95.3(3) . . ? O124 Mo6 O119 96.2(3) . . ? O124 Mo6 O120 100.1(3) . . ? O124 Mo6 O123 104.8(4) . . ? O124 Mo6 K9 40.8(3) . . ? O124 Mo6 K17 89.6(3) . 4_556 ? K9 Mo6 K17 80.63(7) . 4_556 ? O108 Mo7 O119 86.4(3) . . ? O108 Mo7 K5 57.7(2) . . ? O108 Mo7 K9 140.5(2) . . ? O108 Mo7 K17 84.9(2) . 4_556 ? O118 Mo7 O108 78.5(3) . . ? O118 Mo7 O119 84.3(3) . . ? O118 Mo7 K5 57.1(2) . . ? O118 Mo7 K9 119.0(2) . . ? O118 Mo7 K17 161.3(2) . 4_556 ? O119 Mo7 K5 129.84(18) . . ? O119 Mo7 K9 62.75(18) . . ? O119 Mo7 K17 103.23(18) . 4_556 ? O120 Mo7 O108 77.8(3) . . ? O120 Mo7 O118 144.9(3) . . ? O120 Mo7 O119 68.7(3) . . ? O120 Mo7 K5 125.9(2) . . ? O120 Mo7 K9 68.6(2) . . ? O120 Mo7 K17 34.9(2) . 4_556 ? O121 Mo7 O108 86.3(3) . . ? O121 Mo7 O118 102.0(4) . . ? O121 Mo7 O119 169.1(3) . . ? O121 Mo7 O120 101.8(3) . . ? O121 Mo7 O122 101.2(4) . . ? O121 Mo7 K5 50.8(3) . . ? O121 Mo7 K9 119.9(3) . . ? O121 Mo7 K17 68.1(3) . 4_556 ? O122 Mo7 O108 172.4(3) . . ? O122 Mo7 O118 98.2(4) . . ? O122 Mo7 O119 86.5(3) . . ? O122 Mo7 O120 102.0(4) . . ? O122 Mo7 K5 126.2(3) . . ? O122 Mo7 K9 35.9(3) . . ? O122 Mo7 K17 99.3(3) . 4_556 ? K5 Mo7 K9 161.81(6) . . ? K5 Mo7 K17 106.56(6) . 4_556 ? K9 Mo7 K17 79.44(6) . 4_556 ? O107 Mo8 K5 80.84(18) . . ? O107 Mo8 K19B 126.7(3) . . ? O116 Mo8 O107 70.5(3) . . ? O116 Mo8 O127 78.0(3) . . ? O116 Mo8 K5 140.5(2) . . ? O116 Mo8 K19B 97.2(3) . . ? O117 Mo8 O107 86.2(3) . . ? O117 Mo8 O116 99.2(4) . . ? O117 Mo8 O118 98.4(4) . . ? O117 Mo8 O127 173.3(3) . . ? O117 Mo8 O128 100.8(4) . . ? O117 Mo8 K5 51.1(3) . . ? O117 Mo8 K19B 146.7(3) . . ? O118 Mo8 O107 83.6(3) . . ? O118 Mo8 O116 147.4(3) . . ? O118 Mo8 O127 81.4(3) . . ? O118 Mo8 K5 47.4(2) . . ? O118 Mo8 K19B 82.4(3) . . ? O127 Mo8 O107 87.1(3) . . ? O127 Mo8 K5 128.1(2) . . ? O127 Mo8 K19B 40.0(3) . . ? O128 Mo8 O107 169.2(3) . . ? O128 Mo8 O116 99.9(4) . . ? O128 Mo8 O118 103.4(4) . . ? O128 Mo8 O127 85.8(3) . . ? O128 Mo8 K5 110.0(3) . . ? O128 Mo8 K19B 47.7(3) . . ? O107 Mo9 O113 72.3(3) . . ? O107 Mo9 K14 116.34(19) . . ? O112 Mo9 O107 82.9(3) . . ? O112 Mo9 O113 72.5(3) . . ? O112 Mo9 O116 153.9(3) . . ? O112 Mo9 K14 85.2(2) . . ? O113 Mo9 K14 44.54(19) . . ? O114 Mo9 O107 158.7(3) . . ? O114 Mo9 O112 100.0(4) . . ? O114 Mo9 O113 88.3(3) . . ? O114 Mo9 O115 105.7(4) . . ? O114 Mo9 O116 97.5(4) . . ? O114 Mo9 K14 43.8(3) . . ? O115 Mo9 O107 94.8(3) . . ? O115 Mo9 O112 97.3(3) . . ? O115 Mo9 O113 164.2(3) . . ? O115 Mo9 O116 96.4(3) . . ? O115 Mo9 K14 148.8(3) . . ? O116 Mo9 O107 73.9(3) . . ? O116 Mo9 O113 88.9(3) . . ? O116 Mo9 K14 94.4(2) . . ? O109 Mo10 O113 79.2(3) . . ? O109 Mo10 K14 125.0(2) . . ? O110 Mo10 O109 73.4(3) . . ? O110 Mo10 O112 147.3(3) . . ? O110 Mo10 O113 81.9(3) . . ? O110 Mo10 K14 89.4(2) . . ? O111 Mo10 O109 90.2(3) . . ? O111 Mo10 O110 101.7(4) . . ? O111 Mo10 O112 99.1(4) . . ? O111 Mo10 O113 167.4(3) . . ? O111 Mo10 O126 104.6(4) . . ? O111 Mo10 K14 144.8(3) . . ? O112 Mo10 O109 81.7(3) . . ? O112 Mo10 O113 72.9(3) . . ? O112 Mo10 K14 87.9(2) . . ? O113 Mo10 K14 46.32(19) . . ? O126 Mo10 O109 164.4(3) . . ? O126 Mo10 O110 98.1(4) . . ? O126 Mo10 O112 100.7(4) . . ? O126 Mo10 O113 86.6(3) . . ? O126 Mo10 K14 40.4(3) . . ? O106 P3 O107 106.3(4) . . ? O106 P3 O109 109.8(4) . . ? O107 P3 O109 109.8(4) . . ? O108 P3 O106 113.2(4) . . ? O108 P3 O107 108.5(4) . . ? O108 P3 O109 109.2(4) . . ? O113 P4 K14 51.3(3) . . ? O113 P4 K19B 136.1(4) . . ? O119 P4 O113 108.8(4) . . ? O119 P4 K14 144.3(3) . . ? O119 P4 K19B 108.2(4) . . ? O125 P4 O113 107.9(4) . . ? O125 P4 O119 110.4(4) . . ? O125 P4 O127 112.5(5) . . ? O125 P4 K14 61.6(3) . . ? O125 P4 K19B 79.9(4) . . ? O127 P4 O113 109.5(4) . . ? O127 P4 O119 107.8(4) . . ? O127 P4 K14 107.1(3) . . ? O127 P4 K19B 35.6(4) . . ? P3 O106 K7 100.1(4) . . ? P3 O106 K20 149.2(4) . . ? K7 O106 K20 51.08(18) . . ? Mo8 O107 K7 92.2(2) . . ? Mo9 O107 Mo8 95.8(3) . . ? Mo9 O107 K7 94.2(2) . . ? P3 O107 Mo8 134.2(4) . . ? P3 O107 Mo9 128.8(4) . . ? P3 O107 K7 93.9(3) . . ? Mo7 O108 K5 83.3(2) . . ? P3 O108 Mo7 122.7(4) . . ? P3 O108 K5 127.6(4) . . ? Mo10 O109 Mo6 93.8(3) . . ? P3 O109 Mo6 129.0(4) . . ? P3 O109 Mo10 126.1(4) . . ? Mo10 O110 Mo6 121.4(4) . . ? Mo10 O111 K10 154.6(4) . . ? Mo10 O112 Mo9 121.8(4) . . ? Mo9 O113 K14 100.2(3) . . ? Mo10 O113 Mo9 92.5(3) . . ? Mo10 O113 K14 97.3(3) . . ? P4 O113 Mo9 129.6(4) . . ? P4 O113 Mo10 127.2(4) . . ? P4 O113 K14 103.3(4) . . ? Mo9 O114 K14 112.9(4) . . ? Mo9 O114 K18 173.9(4) . . ? K14 O114 K18 72.2(2) . . ? Mo9 O115 K3 140.0(4) . . ? Mo9 O115 K7 113.0(3) . . ? K3 O115 K7 87.9(2) . . ? Mo9 O116 Mo8 119.3(4) . . ? Mo8 O117 K2 133.4(4) . . ? Mo8 O117 K5 104.1(3) . . ? Mo8 O117 K7 122.8(4) . . ? K2 O117 K5 93.4(2) . . ? K2 O117 K7 100.3(3) . . ? K7 O117 K5 87.8(2) . . ? Mo7 O118 K5 90.7(3) . . ? Mo8 O118 Mo7 149.2(4) . . ? Mo8 O118 K5 105.0(3) . . ? Mo6 O119 Mo7 94.4(3) . . ? P4 O119 Mo6 131.0(4) . . ? P4 O119 Mo7 133.0(4) . . ? Mo6 O120 K17 114.8(3) . 4_556 ? Mo7 O120 Mo6 123.4(4) . . ? Mo7 O120 K17 121.8(3) . 4_556 ? Mo7 O121 K5 101.6(3) . . ? Mo7 O121 K6 161.7(4) . 4_556 ? K6 O121 K5 88.9(2) 4_556 . ? Mo7 O122 K9 122.0(4) . . ? Mo6 O124 K9 115.8(4) . . ? P4 O125 K14 92.8(4) . . ? Mo10 O126 K14 116.2(4) . . ? Mo8 O127 K19A 108.9(4) . . ? Mo8 O127 K19B 108.4(4) . . ? P4 O127 Mo8 123.5(5) . . ? P4 O127 K19A 127.5(5) . . ? P4 O127 K19B 125.3(5) . . ? Mo8 O128 K19A 109.4(4) . . ? Mo8 O128 K19B 108.3(4) . . ? O132 Mo16 O135 79.6(3) . . ? O132 Mo16 O139 84.3(3) . . ? O132 Mo16 K21 136.7(3) . 1_565 ? O135 Mo16 O139 85.9(3) . . ? O135 Mo16 K21 60.9(2) . 1_565 ? O136 Mo16 O132 147.6(3) . . ? O136 Mo16 O135 78.9(3) . . ? O136 Mo16 O139 70.2(3) . . ? O136 Mo16 K21 43.8(3) . 1_565 ? O137 Mo16 O132 101.8(4) . . ? O137 Mo16 O135 88.4(3) . . ? O137 Mo16 O136 101.5(4) . . ? O137 Mo16 O138 100.8(4) . . ? O137 Mo16 O139 170.7(3) . . ? O137 Mo16 K21 62.6(3) . 1_565 ? O138 Mo16 O132 97.3(4) . . ? O138 Mo16 O135 170.8(3) . . ? O138 Mo16 O136 100.0(4) . . ? O138 Mo16 O139 85.2(3) . . ? O138 Mo16 K21 124.4(3) . 1_565 ? O139 Mo16 K21 108.2(2) . 1_565 ? O136 Mo17 O139 72.2(3) . . ? O136 Mo17 O150 89.4(3) . . ? O136 Mo17 K21 36.9(3) . 1_565 ? O139 Mo17 O150 73.0(3) . . ? O139 Mo17 K21 103.1(2) . 1_565 ? O140 Mo17 O136 96.0(3) . . ? O140 Mo17 O139 156.5(3) . . ? O140 Mo17 O141 102.4(3) . . ? O140 Mo17 O150 87.0(3) . . ? O140 Mo17 K21 60.3(3) . 1_565 ? O141 Mo17 O136 153.5(3) . . ? O141 Mo17 O139 83.7(3) . . ? O141 Mo17 O150 72.8(3) . . ? O141 Mo17 K21 148.2(3) . 1_565 ? O150 Mo17 K21 79.5(2) . 1_565 ? O151 Mo17 O136 99.7(4) . . ? O151 Mo17 O139 96.9(4) . . ? O151 Mo17 O140 105.2(4) . . ? O151 Mo17 O141 93.7(4) . . ? O151 Mo17 O150 163.7(3) . . ? O151 Mo17 K21 115.8(3) . 1_565 ? O141 Mo18 O145 145.6(3) . . ? O141 Mo18 O146 81.2(3) . . ? O141 Mo18 O150 73.2(3) . . ? O141 Mo18 K16 142.8(2) . . ? O142 Mo18 O141 102.2(4) . . ? O142 Mo18 O145 98.7(4) . . ? O142 Mo18 O146 167.6(3) . . ? O142 Mo18 O150 88.1(3) . . ? O142 Mo18 K16 65.4(3) . . ? O144 Mo18 O141 100.5(4) . . ? O144 Mo18 O142 102.6(4) . . ? O144 Mo18 O145 101.2(4) . . ? O144 Mo18 O146 88.4(3) . . ? O144 Mo18 O150 168.6(3) . . ? O144 Mo18 K16 116.2(3) . . ? O145 Mo18 O146 73.1(3) . . ? O145 Mo18 O150 80.6(3) . . ? O145 Mo18 K16 34.6(2) . . ? O146 Mo18 O150 81.3(3) . . ? O146 Mo18 K16 104.7(2) . . ? O150 Mo18 K16 71.61(19) . . ? O129 Mo19 O133 72.0(3) . . ? O129 Mo19 O146 89.0(3) . . ? O129 Mo19 K16 141.5(2) . . ? O133 Mo19 O146 71.6(3) . . ? O133 Mo19 K16 81.5(2) . . ? O145 Mo19 O129 153.1(3) . . ? O145 Mo19 O133 83.9(3) . . ? O145 Mo19 O146 71.9(3) . . ? O145 Mo19 K16 40.1(2) . . ? O146 Mo19 K16 109.0(2) . . ? O148 Mo19 O129 95.0(3) . . ? O148 Mo19 O133 150.9(3) . . ? O148 Mo19 O145 100.8(4) . . ? O148 Mo19 O146 82.6(3) . . ? O148 Mo19 K16 120.4(3) . . ? O149 Mo19 O129 100.6(4) . . ? O149 Mo19 O133 101.7(4) . . ? O149 Mo19 O145 95.7(4) . . ? O149 Mo19 O146 166.2(4) . . ? O149 Mo19 O148 106.3(4) . . ? O149 Mo19 K16 57.5(3) . . ? O129 Mo20 O133 69.6(3) . . ? O129 Mo20 O134 76.1(3) . . ? O130 Mo20 O129 96.6(4) . . ? O130 Mo20 O132 103.3(4) . . ? O130 Mo20 O133 163.9(3) . . ? O130 Mo20 O134 84.6(3) . . ? O131 Mo20 O129 101.2(3) . . ? O131 Mo20 O130 102.6(4) . . ? O131 Mo20 O132 99.0(4) . . ? O131 Mo20 O133 88.5(3) . . ? O131 Mo20 O134 172.6(3) . . ? O132 Mo20 O129 147.6(3) . . ? O132 Mo20 O133 86.1(3) . . ? O132 Mo20 O134 80.6(3) . . ? O133 Mo20 O134 84.1(3) . . ? O133 P5 K16 89.2(3) . . ? O135 P5 O133 107.4(4) . . ? O135 P5 O150 109.9(4) . . ? O135 P5 K16 152.1(3) . . ? O143 P5 O133 107.6(4) . . ? O143 P5 O135 112.3(5) . . ? O143 P5 O150 110.3(4) . . ? O143 P5 K16 40.0(3) . . ? O150 P5 O133 109.2(4) . . ? O150 P5 K16 84.2(3) . . ? O134 P6 O139 109.4(5) . . ? O134 P6 O146 108.3(5) . . ? O134 P6 O147 111.9(5) . . ? O139 P6 O147 105.9(5) . . ? O146 P6 O139 111.8(4) . . ? O146 P6 O147 109.6(4) . . ? Mo19 O129 K4 100.1(3) . . ? Mo20 O129 Mo19 120.9(4) . . ? Mo20 O129 K4 114.3(4) . . ? Mo20 O130 K10 143.4(4) . . ? Mo20 O130 Na2 102.5(4) . . ? Na2 O130 K10 111.5(4) . . ? Mo16 O132 Na2 109.3(4) . . ? Mo20 O132 Mo16 147.0(4) . . ? Mo20 O132 Na2 93.7(4) . . ? Mo19 O133 Mo20 97.4(3) . . ? P5 O133 Mo19 129.8(4) . . ? P5 O133 Mo20 132.8(4) . . ? Mo20 O134 K4 96.5(3) . . ? P6 O134 Mo20 120.1(5) . . ? P6 O134 K4 107.7(4) . . ? Mo16 O135 K21 84.3(3) . 1_565 ? P5 O135 Mo16 123.3(5) . . ? P5 O135 K21 120.8(4) . 1_565 ? Mo16 O136 Mo17 121.4(4) . . ? Mo16 O136 K21 108.3(4) . 1_565 ? Mo17 O136 K21 118.5(4) . 1_565 ? Mo16 O137 K11 145.7(4) . 1_565 ? Mo17 O139 Mo16 95.7(3) . . ? P6 O139 Mo16 135.7(5) . . ? P6 O139 Mo17 128.0(4) . . ? Mo17 O140 K8 126.5(4) . 4_656 ? Mo18 O141 Mo17 122.8(4) . . ? Mo18 O142 K8 135.7(4) . 4_656 ? P5 O143 K16 119.8(4) . . ? Mo18 O144 K13 130.3(4) . . ? Mo18 O145 K16 120.5(4) . . ? Mo19 O145 Mo18 123.7(4) . . ? Mo19 O145 K16 112.2(3) . . ? Mo18 O146 Mo19 91.3(3) . . ? Mo18 O146 K4 150.5(3) . . ? Mo19 O146 K4 72.54(19) . . ? P6 O146 Mo18 125.6(4) . . ? P6 O146 Mo19 126.8(4) . . ? P6 O146 K4 83.2(3) . . ? Mo19 O148 K3 128.3(4) . . ? Mo19 O148 K4 99.0(3) . . ? Mo19 O148 K13 131.3(4) . . ? K3 O148 K4 86.3(2) . . ? K3 O148 K13 100.3(3) . . ? K4 O148 K13 84.7(2) . . ? Mo19 O149 K16 95.6(3) . . ? Mo19 O149 K20 111.6(4) . . ? K20 O149 K16 145.5(3) . . ? Mo17 O150 Mo18 91.1(2) . . ? P5 O150 Mo17 127.6(4) . . ? P5 O150 Mo18 125.9(4) . . ? Mo17 O151 K15 146.5(4) . . ? O160 Mo11 O162 78.9(3) . . ? O160 Mo11 O163 145.9(3) . . ? O160 Mo11 O173 84.7(3) . . ? O162 Mo11 O173 86.3(3) . . ? O163 Mo11 O162 77.9(3) . . ? O163 Mo11 O173 69.2(3) . . ? O164 Mo11 O160 104.0(4) . . ? O164 Mo11 O162 87.5(4) . . ? O164 Mo11 O163 99.5(4) . . ? O164 Mo11 O173 168.1(4) . . ? O164 Mo11 O174 102.5(4) . . ? O174 Mo11 O160 97.1(4) . . ? O174 Mo11 O162 169.9(4) . . ? O174 Mo11 O163 101.6(4) . . ? O174 Mo11 O173 84.2(4) . . ? O163 Mo12 O168 87.9(3) . . ? O163 Mo12 O173 72.3(3) . . ? O165 Mo12 O163 100.7(4) . . ? O165 Mo12 O166 104.7(4) . . ? O165 Mo12 O167 95.8(4) . . ? O165 Mo12 O168 161.9(4) . . ? O165 Mo12 O173 95.0(4) . . ? O166 Mo12 O163 95.5(4) . . ? O166 Mo12 O167 101.9(4) . . ? O166 Mo12 O168 90.1(4) . . ? O166 Mo12 O173 158.6(4) . . ? O167 Mo12 O163 152.2(3) . . ? O167 Mo12 O168 70.7(3) . . ? O167 Mo12 O173 84.0(3) . . ? O173 Mo12 O168 72.3(3) . . ? O154 Mo13 O167 144.9(3) . . ? O154 Mo13 O168 82.9(3) . . ? O154 Mo13 O172 72.0(3) . . ? O167 Mo13 O168 73.3(3) . . ? O167 Mo13 O172 79.0(3) . . ? O168 Mo13 O172 80.9(3) . . ? O170 Mo13 O154 100.4(4) . . ? O170 Mo13 O167 97.8(4) . . ? O170 Mo13 O168 166.8(4) . . ? O170 Mo13 O171 103.9(4) . . ? O170 Mo13 O172 88.0(3) . . ? O171 Mo13 O154 99.2(4) . . ? O171 Mo13 O167 105.2(4) . . ? O171 Mo13 O168 88.0(3) . . ? O171 Mo13 O172 166.5(3) . . ? O152 Mo14 O154 101.4(4) . . ? O152 Mo14 O155 158.9(4) . . ? O152 Mo14 O156 97.7(4) . . ? O152 Mo14 O172 88.1(3) . . ? O153 Mo14 O152 102.8(4) . . ? O153 Mo14 O154 95.3(4) . . ? O153 Mo14 O155 97.3(4) . . ? O153 Mo14 O156 99.3(4) . . ? O153 Mo14 O172 165.3(3) . . ? O154 Mo14 O155 82.7(3) . . ? O154 Mo14 O156 152.7(3) . . ? O154 Mo14 O172 72.7(3) . . ? O155 Mo14 O172 73.2(3) . . ? O156 Mo14 O155 72.7(3) . . ? O156 Mo14 O172 88.7(3) . . ? O155 Mo15 K21 128.1(2) . . ? O156 Mo15 O155 71.0(3) . . ? O156 Mo15 O159 75.5(3) . . ? O156 Mo15 K21 119.3(3) . . ? O157 Mo15 O155 85.9(4) . . ? O157 Mo15 O156 102.2(4) . . ? O157 Mo15 O158 102.6(4) . . ? O157 Mo15 O159 171.3(4) . . ? O157 Mo15 O160 99.6(4) . . ? O157 Mo15 K21 132.1(3) . . ? O158 Mo15 O155 170.1(4) . . ? O158 Mo15 O156 102.0(4) . . ? O158 Mo15 O159 86.1(4) . . ? O158 Mo15 O160 100.3(4) . . ? O158 Mo15 K21 48.8(3) . . ? O159 Mo15 O155 85.5(3) . . ? O159 Mo15 K21 54.4(2) . . ? O160 Mo15 O155 83.0(3) . . ? O160 Mo15 O156 144.4(4) . . ? O160 Mo15 O159 78.7(3) . . ? O160 Mo15 K21 60.0(3) . . ? O162 P7 O155 107.6(4) . . ? O162 P7 O168 108.5(5) . . ? O162 P7 O169 111.9(5) . . ? O168 P7 O155 109.0(4) . . ? O169 P7 O155 109.9(4) . . ? O169 P7 O168 109.9(5) . . ? O159 P8 O161 111.8(5) . . ? O159 P8 O172 111.8(4) . . ? O159 P8 O173 108.1(5) . . ? O161 P8 O172 109.2(5) . . ? O161 P8 O173 105.6(5) . . ? O172 P8 O173 110.2(4) . . ? Mo14 O152 K15 132.8(4) . 4_646 ? Mo14 O153 K8 118.3(4) . . ? Mo13 O154 Mo14 124.2(4) . . ? Mo13 O154 K13 107.9(3) . . ? Mo14 O154 K13 122.7(4) . . ? Mo14 O155 Mo15 95.8(3) . . ? Mo14 O155 K8 87.1(2) . . ? Mo15 O155 K8 93.6(2) . . ? P7 O155 Mo14 129.7(4) . . ? P7 O155 Mo15 134.3(4) . . ? P7 O155 K8 93.0(4) . . ? Mo15 O156 Mo14 120.5(4) . . ? Mo15 O157 K8 122.8(4) . . ? Mo15 O158 K21 106.5(4) . . ? Mo15 O159 K21 90.6(3) . . ? P8 O159 Mo15 120.5(5) . . ? P8 O159 K21 127.3(4) . . ? Mo15 O160 Mo11 150.5(5) . . ? P8 O161 Na1 126.0(5) . . ? P7 O162 Mo11 122.5(5) . . ? Mo11 O163 Mo12 121.5(4) . . ? Mo11 O164 K1 143.4(5) . . ? Mo12 O165 Na1 135.8(5) . . ? Mo12 O166 K4 113.3(4) . . ? Mo12 O166 K10 157.2(5) . . ? K4 O166 K10 89.1(3) . . ? Mo13 O167 Mo12 123.1(4) . . ? Mo12 O168 K4 91.5(3) . . ? Mo13 O168 Mo12 92.8(3) . . ? Mo13 O168 K4 96.8(3) . . ? P7 O168 Mo12 128.4(4) . . ? P7 O168 Mo13 125.8(4) . . ? P7 O168 K4 113.1(4) . . ? P7 O169 K8 104.4(4) . . ? P7 O169 K13 122.3(4) . . ? K13 O169 K8 92.8(2) . . ? Mo13 O170 K18 150.5(4) . . ? Mo13 O171 K3 161.4(4) . . ? Mo13 O171 K4 112.5(4) . . ? Mo13 O171 K13 97.7(3) . . ? K3 O171 K13 91.5(2) . . ? K4 O171 K3 84.9(2) . . ? K4 O171 K13 80.0(2) . . ? Mo14 O172 Mo13 91.0(3) . . ? P8 O172 Mo13 126.2(4) . . ? P8 O172 Mo14 126.0(4) . . ? Mo12 O173 Mo11 96.6(3) . . ? P8 O173 Mo11 132.9(4) . . ? P8 O173 Mo12 130.1(5) . . ? Mo11 O174 K11 148.9(4) . . ? Mo11 O174 K21 116.3(4) . . ? K11 O174 K21 57.3(2) . . ? O18 K1 O58 88.0(3) 3_545 . ? O18 K1 O59 54.5(3) 3_545 . ? O18 K1 O7W 161.4(3) 3_545 . ? O18 K1 O15W 107.9(3) 3_545 . ? O18 K1 O21W 102.8(3) 3_545 . ? O58 K1 O59 56.4(3) . . ? O164 K1 O18 86.0(3) . 3_545 ? O164 K1 O58 73.9(3) . . ? O164 K1 O59 113.8(3) . . ? O164 K1 O7W 77.0(3) . . ? O164 K1 O15W 110.1(3) . . ? O164 K1 O21W 169.9(3) . . ? O19W K1 O18 64.1(4) . 3_545 ? O19W K1 O58 138.7(4) . . ? O19W K1 O59 116.4(4) . . ? O19W K1 O164 74.4(4) . . ? O19W K1 O7W 117.1(4) . . ? O19W K1 O15W 55.6(4) . . ? O19W K1 O21W 113.8(4) . . ? O7W K1 O58 80.2(3) . . ? O7W K1 O59 126.4(3) . . ? O7W K1 O15W 85.3(3) . . ? O7W K1 O21W 93.6(3) . . ? O15W K1 O58 163.7(3) . . ? O15W K1 O59 130.2(3) . . ? O21W K1 O58 101.1(3) . . ? O21W K1 O59 68.7(3) . . ? O21W K1 O15W 72.3(3) . . ? K3 O1W K20 50.97(19) . . ? K4 O1W K3 80.7(2) . . ? K4 O1W K10 83.0(2) . . ? K4 O1W K20 110.6(3) . . ? K10 O1W K3 163.4(3) . . ? K10 O1W K20 134.2(3) . . ? K9 O3W K6 84.4(3) . . ? K9 O3W K17 85.5(3) . . ? K17 O3W K6 121.1(3) . . ? K12 O4W K10 102.1(3) . . ? K16 O5W K18 102.9(4) 1_545 . ? K13 O6W K8 91.6(2) . . ? K1 O7W Na2 86.7(3) . . ? Na1 O8W K11 156.0(4) . . ? K18 O11W K14 83.6(3) . . ? K17 O13W K9 82.5(2) . . ? K14 O16W K18 85.1(3) . . ? K16 O17W K18 98.0(4) 1_545 . ? K8 O18W K15 101.1(4) . . ? K20 O20W K12 129.6(3) . . ? K8 O14W K15 107.1(3) . . ? O9 K2 O32 175.0(3) . 4_546 ? O9 K2 K5 104.14(18) . . ? O19 K2 O9 69.9(2) . . ? O19 K2 O32 114.5(2) . 4_546 ? O19 K2 O46 71.2(2) . 4_556 ? O19 K2 O85 121.4(3) . . ? O19 K2 K5 162.22(19) . . ? O32 K2 K5 70.95(17) 4_546 . ? O46 K2 O9 115.0(3) 4_556 . ? O46 K2 O32 65.5(2) 4_556 4_546 ? O46 K2 O85 81.4(2) 4_556 . ? O46 K2 K5 97.78(18) 4_556 . ? O71 K2 O9 86.7(3) . . ? O71 K2 O19 65.1(3) . . ? O71 K2 O32 97.3(3) . 4_546 ? O71 K2 O46 119.6(3) . 4_556 ? O71 K2 O85 157.8(3) . . ? O71 K2 O117 90.2(3) . . ? O71 K2 K5 132.3(2) . . ? O85 K2 O9 77.2(2) . . ? O85 K2 O32 98.1(2) . 4_546 ? O85 K2 K5 41.40(17) . . ? O117 K2 O9 83.0(2) . . ? O117 K2 O19 143.6(3) . . ? O117 K2 O32 93.9(2) . 4_546 ? O117 K2 O46 144.6(3) . 4_556 ? O117 K2 O85 73.0(2) . . ? O117 K2 K5 46.99(17) . . ? O2 K3 O75 60.1(2) . . ? O2 K3 O1W 163.2(2) . . ? O8 K3 O2 59.0(2) . . ? O8 K3 O75 59.5(2) . . ? O8 K3 O171 150.0(3) . . ? O8 K3 O1W 129.9(2) . . ? O115 K3 O2 116.5(2) . . ? O115 K3 O8 76.1(2) . . ? O115 K3 O75 59.0(2) . . ? O115 K3 O171 93.7(2) . . ? O115 K3 O1W 80.3(2) . . ? O148 K3 O2 78.2(2) . . ? O148 K3 O8 118.1(3) . . ? O148 K3 O75 132.6(2) . . ? O148 K3 O115 164.4(3) . . ? O148 K3 O171 76.9(2) . . ? O148 K3 O1W 85.1(2) . . ? O171 K3 O2 103.6(2) . . ? O171 K3 O75 91.0(2) . . ? O171 K3 O1W 74.0(2) . . ? O1W K3 O75 135.7(2) . . ? O129 K4 O134 58.0(2) . . ? O129 K4 O146 59.2(2) . . ? O129 K4 O148 59.1(2) . . ? O129 K4 O166 126.7(3) . . ? O129 K4 O168 161.7(3) . . ? O129 K4 O171 127.9(3) . . ? O129 K4 O1W 76.5(3) . . ? O134 K4 O146 45.5(2) . . ? O134 K4 O148 91.8(2) . . ? O148 K4 O146 51.6(2) . . ? O166 K4 O134 108.1(3) . . ? O166 K4 O146 149.1(2) . . ? O166 K4 O148 159.1(3) . . ? O166 K4 O168 64.9(2) . . ? O166 K4 O171 88.9(3) . . ? O166 K4 O1W 74.8(3) . . ? O168 K4 O134 106.7(2) . . ? O168 K4 O146 103.4(2) . . ? O168 K4 O148 116.0(2) . . ? O168 K4 O171 60.5(2) . . ? O171 K4 O134 152.6(3) . . ? O171 K4 O146 110.7(2) . . ? O171 K4 O148 75.2(2) . . ? O1W K4 O134 125.4(3) . . ? O1W K4 O146 130.8(2) . . ? O1W K4 O148 88.8(2) . . ? O1W K4 O168 121.7(3) . . ? O1W K4 O171 79.1(3) . . ? O34 K5 Mo3 125.69(19) 4_546 . ? O34 K5 Mo4 115.26(18) 4_546 . ? O34 K5 O85 108.2(2) 4_546 . ? O34 K5 O88 116.8(2) 4_546 . ? O34 K5 Mo7 78.85(18) 4_546 . ? O34 K5 O108 117.4(2) 4_546 . ? O34 K5 O117 92.4(2) 4_546 . ? O34 K5 O118 71.9(2) 4_546 . ? Mo3 K5 Mo4 59.71(4) . . ? Mo3 K5 Mo7 154.55(9) . . ? O83 K5 O34 165.0(2) . 4_546 ? O83 K5 Mo3 40.32(16) . . ? O83 K5 Mo4 65.37(16) . . ? O83 K5 O85 56.8(2) . . ? O83 K5 O88 55.5(2) . . ? O83 K5 O101 81.6(2) . . ? O83 K5 Mo7 114.48(18) . . ? O83 K5 O108 75.5(2) . . ? O83 K5 O117 83.0(2) . . ? O83 K5 O118 115.2(2) . . ? O83 K5 O121 122.2(2) . . ? O85 K5 Mo3 28.51(15) . . ? O85 K5 Mo4 86.77(16) . . ? O85 K5 O88 57.1(2) . . ? O85 K5 Mo7 147.42(18) . . ? O85 K5 O108 120.7(2) . . ? O85 K5 O117 65.9(2) . . ? O85 K5 O118 118.1(2) . . ? O88 K5 Mo3 31.98(14) . . ? O88 K5 Mo4 30.05(14) . . ? O88 K5 Mo7 148.79(16) . . ? O88 K5 O108 121.7(2) . . ? O88 K5 O117 121.2(2) . . ? O101 K5 O34 104.9(2) . 4_546 ? O101 K5 Mo3 85.22(17) . . ? O101 K5 Mo4 25.78(16) . . ? O101 K5 O85 112.6(2) . . ? O101 K5 O88 55.7(2) . . ? O101 K5 Mo7 95.30(17) . . ? O101 K5 O108 90.8(2) . . ? O101 K5 O117 161.8(2) . . ? O101 K5 O118 127.6(2) . . ? Mo7 K5 Mo4 119.75(7) . . ? O108 K5 Mo3 115.64(16) . . ? O108 K5 Mo4 104.70(16) . . ? O108 K5 Mo7 38.99(15) . . ? O108 K5 O117 76.0(2) . . ? O117 K5 Mo3 89.27(16) . . ? O117 K5 Mo4 146.48(16) . . ? O117 K5 Mo7 82.35(16) . . ? O118 K5 Mo3 140.52(17) . . ? O118 K5 Mo4 151.65(17) . . ? O118 K5 O88 170.6(2) . . ? O118 K5 Mo7 32.28(15) . . ? O118 K5 O108 52.1(2) . . ? O118 K5 O117 52.5(2) . . ? O121 K5 O34 72.9(2) . 4_546 ? O121 K5 Mo3 154.09(18) . . ? O121 K5 Mo4 97.22(17) . . ? O121 K5 O85 175.0(2) . . ? O121 K5 O88 127.1(2) . . ? O121 K5 O101 71.5(2) . . ? O121 K5 Mo7 27.57(16) . . ? O121 K5 O108 55.4(2) . . ? O121 K5 O117 109.3(2) . . ? O121 K5 O118 57.3(2) . . ? O37 K6 O50 69.3(2) 1_545 . ? O37 K6 O51 54.5(2) 1_545 . ? O37 K6 O97 78.8(2) 1_545 1_545 ? O37 K6 O101 135.0(2) 1_545 4_546 ? O37 K6 O121 98.6(2) 1_545 4_546 ? O37 K6 O2W 80.1(2) 1_545 . ? O37 K6 O3W 132.5(3) 1_545 . ? O37 K6 K5 95.06(19) 1_545 4_546 ? O37 K6 K9 177.1(2) 1_545 . ? O50 K6 O51 54.2(2) . . ? O50 K6 O97 147.4(2) . 1_545 ? O50 K6 O101 73.0(2) . 4_546 ? O50 K6 O121 108.5(2) . 4_546 ? O50 K6 O2W 113.7(2) . . ? O50 K6 O3W 157.2(3) . . ? O50 K6 K5 64.97(17) . 4_546 ? O50 K6 K9 113.24(19) . . ? O51 K6 K5 117.88(17) . 4_546 ? O51 K6 K9 127.94(17) . . ? O97 K6 O51 111.4(2) 1_545 . ? O97 K6 K5 112.86(16) 1_545 4_546 ? O97 K6 K9 98.54(16) 1_545 . ? O101 K6 O51 117.5(2) 4_546 . ? O101 K6 O97 130.9(2) 4_546 1_545 ? O101 K6 O3W 89.3(2) 4_546 . ? O101 K6 K5 45.90(16) 4_546 4_546 ? O101 K6 K9 46.35(16) 4_546 . ? O121 K6 O51 150.4(2) 4_546 . ? O121 K6 O97 69.1(2) 4_546 1_545 ? O121 K6 O101 71.0(2) 4_546 4_546 ? O121 K6 O2W 133.9(2) 4_546 . ? O121 K6 O3W 77.9(2) 4_546 . ? O121 K6 K5 45.57(16) 4_546 4_546 ? O121 K6 K9 79.42(17) 4_546 . ? O2W K6 O51 60.0(2) . . ? O2W K6 O97 65.5(2) . 1_545 ? O2W K6 O101 138.8(2) . 4_546 ? O2W K6 O3W 70.6(2) . . ? O2W K6 K5 175.11(18) . 4_546 ? O2W K6 K9 99.74(18) . . ? O3W K6 O51 128.0(2) . . ? O3W K6 O97 55.4(2) . 1_545 ? O3W K6 K5 112.63(19) . 4_546 ? O3W K6 K9 45.20(17) . . ? K9 K6 K5 85.01(7) . 4_546 ? O8 K7 O9 55.2(2) . . ? O8 K7 O85 111.4(2) . . ? O8 K7 O86 83.5(2) . . ? O8 K7 O106 126.1(2) . . ? O8 K7 O107 128.2(2) . . ? O8 K7 K5 154.90(18) . . ? O9 K7 O85 64.5(2) . . ? O9 K7 O86 74.4(2) . . ? O9 K7 K5 101.37(16) . . ? O83 K7 O8 132.6(2) . . ? O83 K7 O9 113.3(2) . . ? O83 K7 O85 52.1(2) . . ? O83 K7 O86 51.1(2) . . ? O83 K7 O106 72.6(2) . . ? O83 K7 O107 97.2(2) . . ? O83 K7 O115 149.5(2) . . ? O83 K7 O117 92.8(2) . . ? O83 K7 K5 43.05(17) . . ? O85 K7 K5 44.01(14) . . ? O86 K7 O85 50.01(19) . . ? O86 K7 K5 81.16(14) . . ? O106 K7 O9 171.4(2) . . ? O106 K7 O85 118.6(2) . . ? O106 K7 O86 113.9(2) . . ? O106 K7 O107 47.3(2) . . ? O106 K7 K5 78.49(16) . . ? O107 K7 O9 124.4(2) . . ? O107 K7 O85 110.7(2) . . ? O107 K7 O86 148.0(2) . . ? O107 K7 K5 70.33(14) . . ? O115 K7 O8 71.0(2) . . ? O115 K7 O9 96.0(2) . . ? O115 K7 O85 147.4(2) . . ? O115 K7 O86 153.4(2) . . ? O115 K7 O106 77.4(2) . . ? O115 K7 O107 57.3(2) . . ? O115 K7 K5 125.41(17) . . ? O117 K7 O8 121.6(2) . . ? O117 K7 O9 75.9(2) . . ? O117 K7 O85 64.5(2) . . ? O117 K7 O86 114.4(2) . . ? O117 K7 O106 97.9(2) . . ? O117 K7 O107 56.4(2) . . ? O117 K7 O115 86.2(2) . . ? O117 K7 K5 50.02(17) . . ? O142 K8 O140 74.0(2) 4_646 4_646 ? O142 K8 O155 106.6(2) 4_646 . ? O142 K8 O157 59.8(2) 4_646 . ? O142 K8 O169 148.7(2) 4_646 . ? O142 K8 O6W 124.4(2) 4_646 . ? O153 K8 O140 54.5(2) . 4_646 ? O153 K8 O142 97.2(2) . 4_646 ? O153 K8 O155 56.8(2) . . ? O153 K8 O157 85.1(3) . . ? O153 K8 O169 80.9(2) . . ? O153 K8 O6W 57.9(2) . . ? O153 K8 O12W 116.9(3) . . ? O155 K8 O140 110.6(2) . 4_646 ? O157 K8 O140 113.3(2) . 4_646 ? O157 K8 O155 51.6(2) . . ? O157 K8 O169 88.9(2) . . ? O157 K8 O6W 142.8(2) . . ? O169 K8 O140 125.7(2) . 4_646 ? O169 K8 O155 46.5(2) . . ? O169 K8 O6W 81.2(2) . . ? O6W K8 O140 50.7(2) . 4_646 ? O6W K8 O155 98.7(2) . . ? O12W K8 O140 62.5(2) . 4_646 ? O12W K8 O142 61.2(3) . 4_646 ? O12W K8 O155 166.7(2) . . ? O12W K8 O157 118.8(3) . . ? O12W K8 O169 146.8(3) . . ? O12W K8 O6W 85.5(3) . . ? O18W K8 O140 139.1(3) . 4_646 ? O18W K8 O142 66.6(3) . 4_646 ? O18W K8 O153 139.5(3) . . ? O18W K8 O155 91.2(3) . . ? O18W K8 O157 54.5(3) . . ? O18W K8 O169 94.6(3) . . ? O18W K8 O6W 161.4(3) . . ? O18W K8 O12W 88.4(4) . . ? O14W K8 O140 114.3(2) . 4_646 ? O14W K8 O142 117.6(3) . 4_646 ? O14W K8 O153 139.9(3) . . ? O14W K8 O155 123.2(2) . . ? O14W K8 O157 128.5(3) . . ? O14W K8 O169 79.0(2) . . ? O14W K8 O6W 84.9(3) . . ? O14W K8 O12W 69.6(3) . . ? O14W K8 O18W 76.6(3) . . ? Mo4 K9 Mo5 54.78(4) 4_546 4_546 ? Mo4 K9 Mo7 96.55(7) 4_546 . ? Mo4 K9 K6 70.98(6) 4_546 . ? Mo4 K9 K17 130.54(9) 4_546 . ? Mo5 K9 Mo7 78.88(5) 4_546 . ? Mo5 K9 K6 124.69(8) 4_546 . ? Mo5 K9 K17 123.47(9) 4_546 . ? O98 K9 Mo4 78.12(17) 4_546 4_546 ? O98 K9 Mo5 26.49(16) 4_546 4_546 ? O98 K9 O100 57.3(2) 4_546 4_546 ? O98 K9 Mo7 86.72(18) 4_546 . ? O98 K9 O124 138.5(2) 4_546 . ? O98 K9 O13W 62.8(2) 4_546 . ? O98 K9 K6 140.33(19) 4_546 . ? O98 K9 K17 99.73(18) 4_546 . ? O100 K9 Mo4 32.65(14) 4_546 4_546 ? O100 K9 Mo5 30.81(15) 4_546 4_546 ? O100 K9 Mo7 71.42(15) 4_546 . ? O100 K9 K6 101.70(16) 4_546 . ? O100 K9 K17 148.76(17) 4_546 . ? O101 K9 Mo4 27.26(16) 4_546 4_546 ? O101 K9 Mo5 75.56(17) 4_546 4_546 ? O101 K9 O98 92.7(2) 4_546 4_546 ? O101 K9 O100 59.5(2) 4_546 4_546 ? O101 K9 Mo7 120.65(19) 4_546 . ? O101 K9 O124 67.3(2) 4_546 . ? O101 K9 O13W 77.3(3) 4_546 . ? O101 K9 K6 49.51(17) 4_546 . ? O101 K9 K17 105.72(19) 4_546 . ? O122 K9 Mo4 106.66(19) . 4_546 ? O122 K9 Mo5 71.05(18) . 4_546 ? O122 K9 O98 70.3(2) . 4_546 ? O122 K9 O100 75.7(2) . 4_546 ? O122 K9 O101 133.7(3) . 4_546 ? O122 K9 Mo7 22.18(17) . . ? O122 K9 O124 96.9(2) . . ? O122 K9 O3W 120.3(3) . . ? O122 K9 O13W 124.8(3) . . ? O122 K9 K6 142.1(2) . . ? O122 K9 K17 119.2(2) . . ? O124 K9 Mo4 67.82(17) . 4_546 ? O124 K9 Mo5 112.22(18) . 4_546 ? O124 K9 O100 81.5(2) . 4_546 ? O124 K9 Mo7 74.75(16) . . ? O124 K9 O13W 137.6(3) . . ? O124 K9 K6 46.19(16) . . ? O124 K9 K17 120.21(19) . . ? O3W K9 Mo4 121.3(2) . 4_546 ? O3W K9 Mo5 167.4(2) . 4_546 ? O3W K9 O98 147.6(3) . 4_546 ? O3W K9 O100 151.2(3) . 4_546 ? O3W K9 O101 97.3(3) . 4_546 ? O3W K9 Mo7 113.67(19) . . ? O3W K9 O124 73.3(3) . . ? O3W K9 O13W 89.5(3) . . ? O3W K9 K6 50.4(2) . . ? O3W K9 K17 47.9(2) . . ? O13W K9 Mo4 91.00(19) . 4_546 ? O13W K9 Mo5 78.98(17) . 4_546 ? O13W K9 O100 100.4(2) . 4_546 ? O13W K9 Mo7 146.36(19) . . ? O13W K9 K6 93.02(19) . . ? O13W K9 K17 48.39(18) . . ? K6 K9 Mo7 120.45(8) . . ? K17 K9 Mo7 132.88(9) . . ? K17 K9 K6 82.82(9) . . ? O53 K10 O40 101.7(2) . . ? O53 K10 O1W 144.8(3) . . ? O56 K10 O40 82.8(3) . . ? O56 K10 O53 58.9(3) . . ? O56 K10 O130 67.3(3) . . ? O56 K10 O166 82.6(3) . . ? O56 K10 O1W 140.5(3) . . ? O56 K10 O4W 131.0(3) . . ? O111 K10 O40 137.6(2) . . ? O111 K10 O53 74.9(2) . . ? O111 K10 O56 125.3(3) . . ? O111 K10 O130 160.4(3) . . ? O111 K10 O166 71.7(2) . . ? O111 K10 O1W 70.9(2) . . ? O111 K10 O4W 68.9(3) . . ? O130 K10 O40 52.2(2) . . ? O130 K10 O53 123.0(3) . . ? O130 K10 O1W 90.0(2) . . ? O166 K10 O40 149.6(2) . . ? O166 K10 O53 93.3(3) . . ? O166 K10 O130 97.5(3) . . ? O166 K10 O1W 68.2(2) . . ? O1W K10 O40 109.1(2) . . ? O4W K10 O40 68.7(3) . . ? O4W K10 O53 88.0(3) . . ? O4W K10 O130 116.0(3) . . ? O4W K10 O166 138.8(3) . . ? O4W K10 O1W 87.6(3) . . ? O12 K11 O17 54.5(2) 3_545 3_545 ? O12 K11 O23 161.3(2) 3_545 1_545 ? O12 K11 O174 78.1(2) 3_545 . ? O12 K11 O8W 114.5(2) 3_545 . ? O17 K11 O23 143.4(2) 3_545 1_545 ? O17 K11 O8W 165.2(2) 3_545 . ? O28 K11 O12 148.2(2) 1_545 3_545 ? O28 K11 O17 93.7(2) 1_545 3_545 ? O28 K11 O23 50.3(2) 1_545 1_545 ? O28 K11 O174 123.1(2) 1_545 . ? O28 K11 O8W 97.1(2) 1_545 . ? O28 K11 K21 153.7(2) 1_545 . ? O60 K11 O12 123.8(2) . 3_545 ? O60 K11 O17 109.3(2) . 3_545 ? O60 K11 O23 53.3(2) . 1_545 ? O60 K11 O28 64.0(2) . 1_545 ? O60 K11 O174 60.3(2) . . ? O60 K11 O8W 67.1(2) . . ? O60 K11 K21 122.2(3) . . ? O64 K11 O12 61.0(2) 3_545 3_545 ? O64 K11 O17 60.9(2) 3_545 3_545 ? O64 K11 O23 127.2(2) 3_545 1_545 ? O64 K11 O28 104.5(2) 3_545 1_545 ? O64 K11 O60 165.5(3) 3_545 . ? O64 K11 O174 132.4(2) 3_545 . ? O64 K11 O8W 125.2(3) 3_545 . ? O64 K11 K21 72.2(2) 3_545 . ? O137 K11 O12 116.7(2) 1_545 3_545 ? O137 K11 O17 129.9(2) 1_545 3_545 ? O137 K11 O23 59.4(2) 1_545 1_545 ? O137 K11 O28 80.7(2) 1_545 1_545 ? O137 K11 O60 112.2(3) 1_545 . ? O137 K11 O64 72.4(2) 1_545 3_545 ? O137 K11 O174 109.9(3) 1_545 . ? O137 K11 O8W 62.2(2) 1_545 . ? O137 K11 K21 73.4(2) 1_545 . ? O174 K11 O17 114.3(2) . 3_545 ? O174 K11 O23 86.3(2) . 1_545 ? O174 K11 O8W 51.0(2) . . ? O8W K11 O23 46.9(2) . 1_545 ? K21 K11 O12 53.8(2) . 3_545 ? K21 K11 O17 106.3(2) . 3_545 ? K21 K11 O23 110.1(2) . 1_545 ? K21 K11 O174 64.0(2) . . ? K21 K11 O8W 66.9(2) . . ? O35 K12 O40 75.3(2) . . ? O35 K12 O94 73.5(2) . . ? O35 K12 O98 64.1(2) . . ? O35 K12 O20W 137.1(3) . . ? O40 K12 O94 126.7(3) . . ? O40 K12 O98 138.6(2) . . ? O40 K12 O20W 84.4(3) . . ? O94 K12 O98 49.4(2) . . ? O104 K12 O35 130.9(3) . . ? O104 K12 O40 152.6(3) . . ? O104 K12 O94 65.7(2) . . ? O104 K12 O98 68.8(2) . . ? O104 K12 O4W 90.6(3) . . ? O104 K12 O20W 70.4(2) . . ? O4W K12 O35 119.5(3) . . ? O4W K12 O40 79.7(3) . . ? O4W K12 O94 153.6(3) . . ? O4W K12 O98 112.7(3) . . ? O4W K12 O20W 92.6(3) . . ? O20W K12 O94 90.1(2) . . ? O20W K12 O98 131.5(2) . . ? O1 K13 O144 67.6(2) . . ? O1 K13 O148 86.9(2) . . ? O1 K13 O154 121.9(3) . . ? O1 K13 O171 114.6(2) . . ? O1 K13 O6W 70.5(2) . . ? O144 K13 O148 78.5(2) . . ? O144 K13 O154 158.7(3) . . ? O144 K13 O171 144.7(2) . . ? O148 K13 O171 66.7(2) . . ? O154 K13 O148 119.0(2) . . ? O154 K13 O171 52.7(2) . . ? O169 K13 O1 159.1(3) . . ? O169 K13 O144 94.6(3) . . ? O169 K13 O148 100.7(2) . . ? O169 K13 O154 71.3(2) . . ? O169 K13 O171 86.2(2) . . ? O169 K13 O6W 94.3(3) . . ? O6W K13 O144 72.7(2) . . ? O6W K13 O148 148.5(3) . . ? O6W K13 O154 92.0(2) . . ? O6W K13 O171 142.5(2) . . ? O91 K14 Mo1 29.70(17) 1_545 1_545 ? O91 K14 O95 56.8(2) 1_545 1_545 ? O91 K14 O103 62.7(2) 1_545 1_545 ? O91 K14 P4 122.2(2) 1_545 . ? O91 K14 O113 147.5(3) 1_545 . ? O91 K14 O114 142.8(3) 1_545 . ? O91 K14 O125 98.5(2) 1_545 . ? O91 K14 O126 134.3(3) 1_545 . ? O91 K14 O11W 98.3(3) 1_545 . ? O91 K14 K18 90.98(19) 1_545 . ? O95 K14 Mo1 27.07(17) 1_545 1_545 ? O95 K14 O103 83.1(2) 1_545 1_545 ? O95 K14 P4 101.74(19) 1_545 . ? O95 K14 O114 156.8(3) 1_545 . ? O95 K14 O125 80.3(2) 1_545 . ? O95 K14 K18 124.3(2) 1_545 . ? O103 K14 Mo1 70.56(15) 1_545 1_545 ? O103 K14 P4 61.70(16) 1_545 . ? O103 K14 K18 124.00(19) 1_545 . ? P4 K14 Mo1 113.49(10) . 1_545 ? P4 K14 K18 133.61(13) . . ? O113 K14 Mo1 132.71(18) . 1_545 ? O113 K14 O95 112.5(2) . 1_545 ? O113 K14 O103 86.5(2) . 1_545 ? O113 K14 P4 25.44(16) . . ? O113 K14 O114 58.5(2) . . ? O113 K14 O125 49.3(2) . . ? O113 K14 O11W 113.1(3) . . ? O113 K14 K18 116.38(19) . . ? O114 K14 Mo1 168.60(18) . 1_545 ? O114 K14 O103 115.7(2) . 1_545 ? O114 K14 P4 77.76(17) . . ? O114 K14 O125 103.0(2) . . ? O114 K14 K18 57.95(17) . . ? O125 K14 Mo1 88.15(17) . 1_545 ? O125 K14 O103 44.8(2) . 1_545 ? O125 K14 P4 25.55(15) . . ? O125 K14 K18 154.3(2) . . ? O126 K14 Mo1 106.6(2) . 1_545 ? O126 K14 O95 80.4(3) . 1_545 ? O126 K14 O103 132.0(2) . 1_545 ? O126 K14 P4 78.17(18) . . ? O126 K14 O113 59.8(2) . . ? O126 K14 O114 76.8(2) . . ? O126 K14 O125 88.0(2) . . ? O126 K14 O11W 64.8(3) . . ? O126 K14 K18 102.3(2) . . ? O11W K14 Mo1 96.0(2) . 1_545 ? O11W K14 O95 91.1(3) . 1_545 ? O11W K14 O103 160.2(3) . 1_545 ? O11W K14 P4 138.1(2) . . ? O11W K14 O114 75.4(3) . . ? O11W K14 O125 152.6(3) . . ? O11W K14 K18 46.0(2) . . ? O16W K14 Mo1 112.8(3) . 1_545 ? O16W K14 O91 83.2(3) . 1_545 ? O16W K14 O95 139.9(3) . 1_545 ? O16W K14 O103 76.2(3) . 1_545 ? O16W K14 P4 98.0(3) . . ? O16W K14 O113 100.2(3) . . ? O16W K14 O114 61.9(3) . . ? O16W K14 O125 106.4(3) . . ? O16W K14 O126 138.1(3) . . ? O16W K14 O11W 96.9(4) . . ? O16W K14 K18 50.9(3) . . ? K18 K14 Mo1 110.69(10) . 1_545 ? O80 K15 O81 59.2(2) 4_656 4_656 ? O80 K15 O151 81.0(3) 4_656 . ? O80 K15 O152 134.0(3) 4_656 4_656 ? O80 K15 O18W 95.9(3) 4_656 . ? O81 K15 O18W 141.1(3) 4_656 . ? O151 K15 O81 75.3(2) . 4_656 ? O151 K15 O18W 133.9(3) . . ? O152 K15 O81 74.8(2) 4_656 4_656 ? O152 K15 O151 90.5(3) 4_656 . ? O152 K15 O18W 120.7(3) 4_656 . ? O14W K15 O80 141.5(3) . 4_656 ? O14W K15 O81 144.0(3) . 4_656 ? O14W K15 O151 80.2(3) . . ? O14W K15 O152 79.4(3) . 4_656 ? O14W K15 O18W 74.3(3) . . ? O5 K16 Mo18 75.43(16) . . ? O5 K16 Mo19 90.30(17) . . ? O5 K16 P5 128.34(18) . . ? O5 K16 K18 113.67(18) . 1_565 ? O6 K16 O5 54.1(3) . . ? O6 K16 Mo18 126.0(2) . . ? O6 K16 Mo19 106.2(3) . . ? O6 K16 P5 156.7(3) . . ? O6 K16 O143 152.8(3) . . ? O6 K16 O149 87.3(3) . . ? O6 K16 O5W 87.1(3) . 1_565 ? O6 K16 O17W 70.1(4) . 1_565 ? O6 K16 K18 63.9(2) . 1_565 ? Mo18 K16 K18 170.08(13) . 1_565 ? Mo19 K16 Mo18 51.70(5) . . ? Mo19 K16 P5 53.42(7) . . ? Mo19 K16 K18 129.44(14) . 1_565 ? P5 K16 Mo18 53.61(7) . . ? P5 K16 K18 117.81(12) . 1_565 ? O143 K16 O5 148.2(3) . . ? O143 K16 Mo18 72.87(18) . . ? O143 K16 Mo19 68.45(17) . . ? O143 K16 P5 20.21(16) . . ? O143 K16 O149 77.2(2) . . ? O143 K16 O17W 82.9(3) . 1_565 ? O143 K16 K18 98.1(2) . 1_565 ? O145 K16 O5 76.8(2) . . ? O145 K16 O6 114.7(3) . . ? O145 K16 Mo18 24.89(17) . . ? O145 K16 Mo19 27.74(17) . . ? O145 K16 P5 53.75(18) . . ? O145 K16 O143 73.6(2) . . ? O145 K16 O149 53.7(2) . . ? O145 K16 O5W 157.0(3) . 1_565 ? O145 K16 O17W 115.7(3) . 1_565 ? O145 K16 K18 157.2(2) . 1_565 ? O149 K16 O5 94.6(2) . . ? O149 K16 Mo18 78.28(16) . . ? O149 K16 Mo19 26.85(15) . . ? O149 K16 P5 69.56(16) . . ? O149 K16 K18 104.1(2) . 1_565 ? O5W K16 O5 113.9(3) 1_565 . ? O5W K16 Mo18 134.8(3) 1_565 . ? O5W K16 Mo19 155.6(3) 1_565 . ? O5W K16 P5 108.3(3) 1_565 . ? O5W K16 O143 90.3(3) 1_565 . ? O5W K16 O149 139.5(3) 1_565 . ? O5W K16 O17W 77.3(3) 1_565 1_565 ? O5W K16 K18 39.1(2) 1_565 1_565 ? O17W K16 O5 121.0(3) 1_565 . ? O17W K16 Mo18 138.1(3) 1_565 . ? O17W K16 Mo19 87.9(3) 1_565 . ? O17W K16 P5 95.8(3) 1_565 . ? O17W K16 O149 63.1(3) 1_565 . ? O17W K16 K18 41.5(3) 1_565 1_565 ? Mo4 K17 Mo6 77.67(6) 1_545 4_546 ? Mo4 K17 Mo7 93.88(8) 1_545 4_546 ? Mo4 K17 K9 150.48(11) 1_545 . ? O100 K17 Mo4 33.25(15) 1_545 1_545 ? O100 K17 O105 54.5(2) 1_545 1_545 ? O100 K17 Mo6 78.11(16) 1_545 4_546 ? O100 K17 Mo7 68.69(16) 1_545 4_546 ? O100 K17 K9 126.53(19) 1_545 . ? O102 K17 Mo4 27.54(16) 1_545 1_545 ? O102 K17 O100 57.9(2) 1_545 1_545 ? O102 K17 O105 54.9(2) 1_545 1_545 ? O102 K17 Mo6 64.94(17) 1_545 4_546 ? O102 K17 Mo7 100.79(18) 1_545 4_546 ? O102 K17 O13W 138.8(3) 1_545 . ? O102 K17 K9 167.3(2) 1_545 . ? O105 K17 Mo4 39.12(15) 1_545 1_545 ? O105 K17 Mo6 116.36(17) 1_545 4_546 ? O105 K17 Mo7 122.89(18) 1_545 4_546 ? O105 K17 K9 116.07(18) 1_545 . ? Mo6 K17 Mo7 49.65(4) 4_546 4_546 ? O120 K17 Mo4 86.35(18) 4_546 1_545 ? O120 K17 O100 71.9(2) 4_546 1_545 ? O120 K17 O102 84.0(2) 4_546 1_545 ? O120 K17 O105 123.6(2) 4_546 1_545 ? O120 K17 Mo6 26.34(16) 4_546 4_546 ? O120 K17 Mo7 23.32(16) 4_546 4_546 ? O120 K17 O3W 111.2(3) 4_546 . ? O120 K17 O13W 70.1(2) 4_546 . ? O120 K17 K9 108.67(19) 4_546 . ? O3W K17 Mo4 104.6(2) . 1_545 ? O3W K17 O100 82.2(3) . 1_545 ? O3W K17 O102 131.0(3) . 1_545 ? O3W K17 O105 79.8(2) . 1_545 ? O3W K17 Mo6 137.4(2) . 4_546 ? O3W K17 Mo7 88.0(2) . 4_546 ? O3W K17 O13W 89.0(3) . . ? O3W K17 K9 46.60(19) . . ? O13W K17 Mo4 155.9(2) . 1_545 ? O13W K17 O100 134.4(3) . 1_545 ? O13W K17 O105 164.8(3) . 1_545 ? O13W K17 Mo6 78.87(19) . 4_546 ? O13W K17 Mo7 66.38(18) . 4_546 ? O13W K17 K9 49.2(2) . . ? K9 K17 Mo6 126.35(9) . 4_546 ? K9 K17 Mo7 91.74(8) . 4_546 ? O74 K18 O114 77.5(2) . . ? O74 K18 O16W 88.6(3) . . ? O74 K18 O17W 152.2(4) . . ? O74 K18 K14 121.8(2) . . ? O74 K18 K16 122.7(2) . 1_545 ? O114 K18 K14 49.84(16) . . ? O114 K18 K16 157.51(19) . 1_545 ? O170 K18 O74 73.2(3) . . ? O170 K18 O114 73.1(2) . . ? O170 K18 O5W 65.4(3) . . ? O170 K18 O16W 127.6(3) . . ? O170 K18 O17W 125.6(3) . . ? O170 K18 K14 106.9(2) . . ? O170 K18 K16 101.6(2) . 1_545 ? O5W K18 O74 99.5(3) . . ? O5W K18 O114 137.2(3) . . ? O5W K18 O16W 166.6(4) . . ? O5W K18 O17W 75.3(3) . . ? O5W K18 K14 134.6(3) . . ? O5W K18 K16 38.0(2) . 1_545 ? O11W K18 O74 140.8(3) . . ? O11W K18 O114 72.6(3) . . ? O11W K18 O170 74.3(3) . . ? O11W K18 O5W 86.1(3) . . ? O11W K18 O16W 94.4(4) . . ? O11W K18 O17W 66.8(3) . . ? O11W K18 K14 50.4(2) . . ? O11W K18 K16 84.9(2) . 1_545 ? O16W K18 O114 54.9(3) . . ? O16W K18 O17W 92.5(4) . . ? O16W K18 K14 44.0(3) . . ? O16W K18 K16 128.6(3) . 1_545 ? O17W K18 O114 125.0(3) . . ? O17W K18 K14 75.6(3) . . ? O17W K18 K16 40.4(3) . 1_545 ? K14 K18 K16 114.38(13) . 1_545 ? O33 K19A O31 54.7(3) 4_546 4_546 ? O33 K19A O103 149.8(4) 4_546 1_545 ? O33 K19A O128 71.0(3) 4_546 . ? O103 K19A O31 151.4(3) 1_545 4_546 ? O127 K19A O31 94.5(3) . 4_546 ? O127 K19A O33 126.8(4) . 4_546 ? O127 K19A O103 77.2(3) . 1_545 ? O127 K19A O128 55.9(3) . . ? O128 K19A O31 63.2(3) . 4_546 ? O128 K19A O103 127.2(4) . 1_545 ? O8 K20 Mo2 92.1(2) . . ? O8 K20 P1 119.8(3) . . ? O8 K20 O92 122.0(3) . . ? O8 K20 O106 113.6(3) . . ? O8 K20 O149 100.4(3) . . ? O8 K20 O1W 113.0(3) . . ? P1 K20 Mo2 54.47(11) . . ? O90 K20 O8 86.3(3) . . ? O90 K20 Mo2 22.76(17) . . ? O90 K20 P1 76.0(2) . . ? O90 K20 O92 54.7(2) . . ? O90 K20 O106 132.8(3) . . ? O90 K20 O149 63.9(3) . . ? O90 K20 O1W 154.3(3) . . ? O92 K20 Mo2 36.21(15) . . ? O92 K20 P1 23.97(14) . . ? O92 K20 O1W 119.6(3) . . ? O106 K20 Mo2 110.6(2) . . ? O106 K20 P1 56.89(19) . . ? O106 K20 O92 79.3(3) . . ? O106 K20 O1W 56.4(2) . . ? O149 K20 Mo2 84.3(2) . . ? O149 K20 P1 120.3(3) . . ? O149 K20 O92 97.9(3) . . ? O149 K20 O106 141.6(3) . . ? O149 K20 O1W 94.8(3) . . ? O1W K20 Mo2 154.5(3) . . ? O1W K20 P1 106.0(3) . . ? O20W K20 O8 167.2(4) . . ? O20W K20 Mo2 98.3(3) . . ? O20W K20 P1 72.7(2) . . ? O20W K20 O90 100.4(3) . . ? O20W K20 O92 70.4(3) . . ? O20W K20 O106 69.6(3) . . ? O20W K20 O149 73.4(3) . . ? O20W K20 O1W 57.5(3) . . ? O12 K21 C21 23.6(3) 3_545 3_545 ? O12 K21 O64 56.2(3) 3_545 3_545 ? O12 K21 Mo16 123.1(3) 3_545 1_545 ? O12 K21 Mo17 129.3(3) 3_545 1_545 ? O12 K21 O135 152.9(4) 3_545 1_545 ? O12 K21 O136 122.1(4) 3_545 1_545 ? O12 K21 Mo15 90.9(3) 3_545 . ? O12 K21 O158 88.2(3) 3_545 . ? O12 K21 O159 122.3(4) 3_545 . ? O12 K21 O174 79.6(3) 3_545 . ? O12 K21 K11 63.2(3) 3_545 . ? C21 K21 O64 78.9(3) 3_545 3_545 ? C21 K21 Mo16 146.4(3) 3_545 1_545 ? C21 K21 Mo17 133.6(3) 3_545 1_545 ? C21 K21 O135 170.3(4) 3_545 1_545 ? C21 K21 Mo15 67.3(2) 3_545 . ? O64 K21 Mo16 67.6(2) 3_545 1_545 ? O64 K21 Mo17 87.6(2) 3_545 1_545 ? O64 K21 Mo15 144.8(3) 3_545 . ? Mo16 K21 Mo17 49.69(10) 1_545 1_545 ? Mo16 K21 Mo15 145.9(2) 1_545 . ? O135 K21 O64 101.6(3) 1_545 3_545 ? O135 K21 Mo16 34.82(16) 1_545 1_545 ? O135 K21 Mo17 56.00(17) 1_545 1_545 ? O135 K21 Mo15 113.4(3) 1_545 . ? O136 K21 C21 138.1(4) 1_545 3_545 ? O136 K21 O64 69.4(3) 1_545 3_545 ? O136 K21 Mo16 27.89(17) 1_545 1_545 ? O136 K21 Mo17 24.61(17) 1_545 1_545 ? O136 K21 O135 49.1(2) 1_545 1_545 ? O136 K21 Mo15 132.4(3) 1_545 . ? O136 K21 O158 115.3(4) 1_545 . ? O136 K21 O159 113.0(3) 1_545 . ? O136 K21 O174 140.0(4) 1_545 . ? O136 K21 K11 98.9(3) 1_545 . ? Mo15 K21 Mo17 108.1(2) . 1_545 ? O158 K21 C21 66.2(3) . 3_545 ? O158 K21 O64 129.7(3) . 3_545 ? O158 K21 Mo16 139.3(3) . 1_545 ? O158 K21 Mo17 91.1(2) . 1_545 ? O158 K21 O135 118.8(3) . 1_545 ? O158 K21 Mo15 24.72(16) . . ? O158 K21 O159 51.6(2) . . ? O158 K21 O174 97.0(3) . . ? O159 K21 C21 99.9(3) . 3_545 ? O159 K21 O64 176.9(4) . 3_545 ? O159 K21 Mo16 113.5(3) . 1_545 ? O159 K21 Mo17 95.2(2) . 1_545 ? O159 K21 O135 79.1(3) . 1_545 ? O159 K21 Mo15 34.97(17) . . ? O174 K21 C21 75.3(3) . 3_545 ? O174 K21 O64 108.3(3) . 3_545 ? O174 K21 Mo16 112.6(3) . 1_545 ? O174 K21 Mo17 150.3(3) . 1_545 ? O174 K21 O135 95.5(3) . 1_545 ? O174 K21 Mo15 73.3(2) . . ? O174 K21 O159 68.6(3) . . ? K11 K21 C21 81.2(3) . 3_545 ? K11 K21 O64 51.9(2) . 3_545 ? K11 K21 Mo16 76.62(19) . 1_545 ? K11 K21 Mo17 123.5(3) . 1_545 ? K11 K21 O135 91.4(3) . 1_545 ? K11 K21 Mo15 127.9(3) . . ? K11 K21 O158 144.1(3) . . ? K11 K21 O159 125.2(3) . . ? K11 K21 O174 58.7(2) . . ? O161 Na1 O22 162.5(3) . 1_545 ? O165 Na1 O22 113.1(3) . 1_545 ? O165 Na1 O161 82.8(3) . . ? O165 Na1 O10W 129.8(4) . . ? O8W Na1 O22 92.7(3) . 1_545 ? O8W Na1 O161 75.8(3) . . ? O8W Na1 O165 103.0(4) . . ? O8W Na1 O9W 158.8(4) . . ? O8W Na1 O10W 108.3(4) . . ? O9W Na1 O22 68.7(3) . 1_545 ? O9W Na1 O161 124.6(3) . . ? O9W Na1 O165 76.7(3) . . ? O9W Na1 O10W 86.7(4) . . ? O10W Na1 O22 103.7(4) . 1_545 ? O10W Na1 O161 68.5(3) . . ? O41 Na2 O26 73.9(4) . . ? O41 Na2 O56 108.2(6) . . ? O41 Na2 O130 144.0(6) . . ? O41 Na2 O132 120.2(5) . . ? O41 Na2 O7W 132.5(5) . . ? O41 Na2 O21W 58.2(4) . . ? O56 Na2 O26 104.3(4) . . ? O56 Na2 O132 125.5(5) . . ? O56 Na2 O7W 59.7(3) . . ? O56 Na2 O21W 123.2(5) . . ? O130 Na2 O26 73.3(3) . . ? O130 Na2 O56 66.9(3) . . ? O130 Na2 O132 59.4(3) . . ? O130 Na2 O7W 77.8(4) . . ? O130 Na2 O21W 155.6(6) . . ? O132 Na2 O26 69.5(3) . . ? O132 Na2 O7W 98.8(4) . . ? O7W Na2 O26 150.8(5) . . ? O21W Na2 O26 119.6(4) . . ? O21W Na2 O132 103.6(4) . . ? O21W Na2 O7W 88.8(4) . . ? K1 O21W Na2 88.2(4) . . ? O31 K19B C44 42.4(3) 4_546 4_546 ? O31 K19B O103 167.6(6) 4_546 1_545 ? O31 K19B Mo8 79.1(3) 4_546 . ? O31 K19B P4 113.8(4) 4_546 . ? O31 K19B O128 67.9(3) 4_546 . ? O33 K19B O31 60.3(4) 4_546 4_546 ? O33 K19B C44 23.7(3) 4_546 4_546 ? O33 K19B O103 132.0(6) 4_546 1_545 ? O33 K19B Mo8 93.3(4) 4_546 . ? O33 K19B P4 141.5(5) 4_546 . ? O33 K19B O128 69.4(4) 4_546 . ? C44 K19B Mo8 101.3(4) 4_546 . ? C44 K19B P4 150.2(5) 4_546 . ? O103 K19B C44 148.2(5) 1_545 4_546 ? O103 K19B Mo8 100.1(3) 1_545 . ? O103 K19B P4 58.7(2) 1_545 . ? P4 K19B Mo8 50.06(15) . . ? O127 K19B O31 104.1(5) . 4_546 ? O127 K19B O33 122.6(6) . 4_546 ? O127 K19B C44 132.9(5) . 4_546 ? O127 K19B O103 71.5(3) . 1_545 ? O127 K19B Mo8 31.6(2) . . ? O127 K19B P4 19.1(2) . . ? O127 K19B O128 54.5(3) . . ? O128 K19B C44 79.2(4) . 4_546 ? O128 K19B O103 115.7(4) . 1_545 ? O128 K19B Mo8 23.97(17) . . ? O128 K19B P4 73.5(3) . . ? O15 C18 C17 106.7(11) . . ? 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 O1 C12 1.406(14) . ? O1 K13 2.738(9) . ? O2 C8 1.440(14) . ? O2 K3 2.831(8) . ? O3 C1 1.397(14) . ? O3 C9 1.418(14) . ? O4 C11 1.416(14) . ? O4 C19 1.442(13) . ? O5 C10 1.452(14) . ? O5 C11 1.433(14) . ? O5 K16 3.312(9) . ? O6 C23 1.379(16) . ? O6 K16 2.648(10) . ? O7 C4 1.423(14) . ? O7 C7 1.384(14) . ? O8 C2 1.400(14) . ? O8 K3 2.810(8) . ? O8 K7 2.943(8) . ? O8 K20 3.054(11) . ? O9 C3 1.460(14) . ? O9 K2 2.825(8) . ? O9 K7 3.217(9) . ? O10 C1 1.384(14) . ? O10 C5 1.412(14) . ? O11 C6 1.43(2) . ? O12 C21 1.396(14) . ? O12 K11 2.961(8) 3_454 ? O12 K21 2.678(11) 3_454 ? O13 C20 1.447(14) . ? O14 C15 1.466(13) . ? O14 C16 1.412(14) . ? O16 C16 1.395(14) . ? O16 C17 1.456(14) . ? O17 C22 1.457(14) . ? O17 K11 3.136(8) 3_454 ? O18 C14 1.449(16) . ? O18 K1 2.745(10) 3_454 ? O19 C24 1.416(14) . ? O19 K2 2.772(8) . ? O20 C7 1.437(14) . ? O20 C13 1.439(15) . ? O21 C6 1.47(2) . ? C1 C2 1.573(16) . ? C2 C3 1.496(16) . ? C3 C4 1.533(16) . ? C4 C5 1.529(17) . ? C5 C6 1.497(17) . ? C7 C24 1.542(16) . ? C8 C9 1.499(16) . ? C8 C12 1.531(16) . ? C9 C10 1.526(16) . ? C10 C23 1.513(17) . ? C11 C12 1.515(16) . ? C13 C14 1.526(17) . ? C13 C15 1.513(16) . ? C15 C22 1.511(15) . ? C16 C21 1.547(15) . ? C17 C19 1.569(16) 2_656 ? C17 C18 1.506(18) . ? C19 C20 1.520(16) . ? C20 C21 1.537(15) 2_656 ? C21 K21 3.345(14) 3_454 ? C22 C24 1.537(16) . ? O22 C27 1.437(13) . ? O22 Na1 2.892(10) 1_565 ? O23 C28 1.416(14) . ? O23 K11 3.426(8) 1_565 ? O24 C29 1.419(13) . ? O24 C31 1.439(15) . ? O25 C26 1.429(14) . ? O25 C34 1.381(14) . ? O26 C25 1.427(14) . ? O26 C29 1.419(14) . ? O26 Na2 3.011(14) . ? O27 C39 1.424(13) . ? O27 C46 1.412(15) 2_657 ? O28 C32 1.432(14) . ? O28 K11 2.909(9) 1_565 ? O29 C33 1.444(15) . ? O30 C30 1.452(16) . ? O30 C46 1.425(16) . ? O31 C41 1.482(14) . ? O31 C43 1.392(14) . ? O31 K19A 3.426(12) 4_556 ? O31 K19B 2.979(16) 4_556 ? O32 C40 1.434(14) . ? O32 K2 2.928(9) 4_556 ? O33 C44 1.424(16) . ? O33 K19A 2.748(13) 4_556 ? O33 K19B 2.790(16) 4_556 ? O34 C42 1.422(14) . ? O34 K5 2.867(9) 4_556 ? O35 C34 1.422(14) . ? O35 C35 1.457(14) . ? O35 K12 2.745(8) . ? O36 C38 1.411(14) . ? O37 C36 1.405(14) . ? O37 K6 2.738(8) 1_565 ? O38 C37 1.437(14) . ? O38 C43 1.457(14) . ? O39 C47 1.28(2) . ? O40 C48 1.447(14) . ? O40 K10 3.375(9) . ? O40 K12 2.785(9) . ? O41 C45 1.376(18) . ? O41 Na2 2.536(16) . ? O42 C47 1.32(2) . ? C25 C26 1.572(16) . ? C25 C48 1.477(16) . ? C26 C27 1.468(16) . ? C27 C28 1.515(16) . ? C28 C29 1.541(16) . ? C30 C31 1.525(17) . ? C30 C45 1.518(18) . ? C31 C32 1.528(17) . ? C32 C33 1.499(17) . ? C33 C46 1.528(17) . ? C34 C38 1.510(16) . ? C35 C37 1.573(16) . ? C35 C47 1.493(17) . ? C36 C37 1.499(16) . ? C36 C38 1.557(16) . ? C39 C40 1.496(16) . ? C39 C41 1.520(15) . ? C40 C42 1.554(16) . ? C41 C44 1.462(17) . ? C42 C43 1.541(16) . ? C44 K19B 3.432(17) 4_556 ? O43 C54 1.420(17) . ? O44 C51 1.416(14) . ? O44 C52 1.445(15) . ? O45 C51 1.419(14) . ? O45 C66 1.407(12) . ? O46 C50 1.415(14) . ? O46 K2 2.778(8) 4_546 ? O47 C49 1.427(14) . ? O48 C53 1.454(13) . ? O48 C55 1.394(14) . ? O49 C55 1.382(15) . ? O49 C57 1.458(15) . ? O50 C56 1.383(15) . ? O50 K6 2.818(8) . ? O51 C69 1.412(14) . ? O51 K6 3.161(8) . ? O52 C58 1.456(13) . ? O52 C60 1.401(13) . ? O53 C59 1.419(14) . ? O53 C60 1.407(14) . ? O53 K10 2.891(9) . ? O54 C61 1.424(14) . ? O55 C62 1.399(14) . ? O56 C70 1.386(16) . ? O56 K10 2.735(10) . ? O56 Na2 2.858(14) . ? O57 C63 1.437(13) . ? O57 C64 1.443(13) . ? O58 C64 1.401(14) . ? O58 C65 1.456(13) . ? O58 K1 2.993(9) . ? O59 C68 1.423(17) . ? O59 K1 3.136(11) . ? O60 C67 1.422(14) . ? O60 K11 2.820(8) . ? O61 C71 1.415(13) . ? O62 C72 1.480(18) . ? C49 C50 1.527(15) . ? C49 C53 1.519(16) . ? C50 C51 1.509(16) . ? C52 C53 1.491(17) . ? C52 C54 1.509(17) . ? C55 C56 1.549(16) . ? C56 C69 1.523(16) . ? C57 C58 1.527(16) . ? C57 C72 1.573(19) . ? C58 C69 1.521(16) . ? C59 C63 1.507(16) . ? C59 C70 1.562(17) . ? C60 C61 1.523(16) . ? C61 C62 1.536(16) . ? C62 C63 1.524(16) . ? C64 C67 1.509(15) . ? C65 C66 1.528(16) 2_657 ? C65 C68 1.502(17) . ? C66 C71 1.556(15) . ? C67 C71 1.509(14) 2_657 ? O63 C73 1.430(14) . ? O64 C74 1.429(14) . ? O64 K11 2.809(8) 3_454 ? O64 K21 3.399(12) 3_454 ? O65 C77 1.438(13) . ? O65 C96 1.418(15) 2_656 ? O66 C75 1.448(13) . ? O66 C96 1.399(13) . ? O67 C94 1.430(16) . ? O68 C76 1.446(14) . ? O68 C78 1.417(14) . ? O69 C78 1.369(15) . ? O69 C79 1.459(15) . ? O70 C83 1.480(17) . ? O71 C82 1.409(15) . ? O71 K2 2.740(9) . ? O72 C81 1.458(14) . ? O73 C80 1.451(14) . ? O73 C89 1.422(14) . ? O74 C89 1.393(14) . ? O74 C93 1.457(14) . ? O74 K18 2.797(9) . ? O75 C90 1.384(14) . ? O75 K3 3.084(9) . ? O76 C91 1.394(15) . ? O77 C95 1.431(16) . ? O78 C86 1.406(15) . ? O79 C85 1.413(14) . ? O80 C88 1.430(15) . ? O80 K15 2.791(9) 4_646 ? O81 C84 1.418(14) . ? O81 C87 1.437(14) . ? O81 K15 2.846(8) 4_646 ? O82 C84 1.405(14) . ? O82 C92 1.435(14) . ? C73 C74 1.499(14) . ? C73 C76 1.509(14) . ? C74 C96 1.544(15) . ? C75 C76 1.512(15) . ? C75 C94 1.393(15) . ? C77 C86 1.540(16) . ? C77 C87 1.548(16) . ? C78 C82 1.568(17) . ? C79 C80 1.512(17) . ? C79 C83 1.509(18) . ? C80 C81 1.458(17) . ? C81 C82 1.566(17) . ? C84 C85 1.555(16) . ? C85 C86 1.531(16) . ? C87 C88 1.563(17) . ? C89 C90 1.562(16) . ? C90 C91 1.507(16) . ? C91 C92 1.519(16) . ? C92 C93 1.553(17) . ? C93 C95 1.548(17) . ? Mo1 O91 1.899(8) . ? Mo1 O92 2.274(8) . ? Mo1 O93 2.290(8) . ? Mo1 O94 1.898(8) . ? Mo1 O95 1.730(8) . ? Mo1 O96 1.716(8) . ? Mo1 K14 3.718(3) 1_565 ? Mo2 O86 1.913(8) . ? Mo2 O87 2.199(8) . ? Mo2 O89 1.712(8) . ? Mo2 O90 1.698(8) . ? Mo2 O91 1.936(8) . ? Mo2 O92 2.326(7) . ? Mo2 K20 3.929(8) . ? Mo3 O83 2.322(8) . ? Mo3 O84 1.705(8) . ? Mo3 O85 1.730(8) . ? Mo3 O86 1.919(8) . ? Mo3 O87 2.366(7) . ? Mo3 O88 1.899(7) . ? Mo3 K5 3.586(3) . ? Mo4 O88 1.906(7) . ? Mo4 O99 2.292(7) . ? Mo4 O100 1.960(7) . ? Mo4 O101 1.728(8) . ? Mo4 O102 1.694(8) . ? Mo4 O105 2.258(7) . ? Mo4 K5 3.773(3) . ? Mo4 K9 3.627(3) 4_556 ? Mo4 K17 3.570(3) 1_565 ? Mo5 O93 2.388(8) . ? Mo5 O94 1.940(8) . ? Mo5 O97 1.721(7) . ? Mo5 O98 1.706(7) . ? Mo5 O99 2.167(7) . ? Mo5 O100 1.893(7) . ? Mo5 K9 3.673(3) 4_556 ? P1 O83 1.535(8) . ? P1 O92 1.548(8) . ? P1 O99 1.558(8) . ? P1 O104 1.546(8) . ? P1 K20 3.795(8) . ? P2 O87 1.560(8) . ? P2 O93 1.552(8) . ? P2 O103 1.552(8) . ? P2 O105 1.512(8) . ? O83 K5 2.837(8) . ? O83 K7 2.726(8) . ? O85 K2 2.797(8) . ? O85 K5 2.897(8) . ? O85 K7 3.353(8) . ? O86 K7 3.334(8) . ? O88 K5 3.013(8) . ? O90 K20 2.866(11) . ? O91 K14 2.767(8) 1_565 ? O92 K20 3.325(11) . ? O94 K12 2.934(8) . ? O95 K14 2.947(9) 1_565 ? O97 K6 3.089(8) 1_565 ? O98 K9 2.812(8) 4_556 ? O98 K12 3.402(8) . ? O100 K9 2.948(8) 4_556 ? O100 K17 2.886(8) 1_565 ? O101 K5 2.856(8) . ? O101 K6 2.891(8) 4_556 ? O101 K9 2.750(8) 4_556 ? O102 K17 2.785(8) 1_565 ? O103 K14 3.366(8) 1_565 ? O103 K19A 3.075(12) 1_565 ? O103 K19B 3.359(15) 1_565 ? O104 K12 2.698(8) . ? O105 K17 2.922(8) 1_565 ? Mo6 O109 2.332(7) . ? Mo6 O110 1.954(8) . ? Mo6 O119 2.200(7) . ? Mo6 O120 1.941(8) . ? Mo6 O123 1.718(8) . ? Mo6 O124 1.711(8) . ? Mo6 K9 3.884(3) . ? Mo6 K17 3.973(3) 4_556 ? Mo7 O108 2.272(8) . ? Mo7 O118 1.915(8) . ? Mo7 O119 2.407(8) . ? Mo7 O120 1.900(7) . ? Mo7 O121 1.695(8) . ? Mo7 O122 1.723(8) . ? Mo7 K5 3.587(3) . ? Mo7 K9 3.872(3) . ? Mo7 K17 4.079(3) 4_556 ? Mo8 O107 2.341(7) . ? Mo8 O116 1.949(8) . ? Mo8 O117 1.713(8) . ? Mo8 O118 1.899(8) . ? Mo8 O127 2.211(8) . ? Mo8 O128 1.713(8) . ? Mo8 K5 3.953(3) . ? Mo8 K19B 4.004(12) . ? Mo9 O107 2.192(7) . ? Mo9 O112 1.918(8) . ? Mo9 O113 2.320(7) . ? Mo9 O114 1.699(8) . ? Mo9 O115 1.739(8) . ? Mo9 O116 1.949(8) . ? Mo9 K14 3.958(3) . ? Mo10 O109 2.277(7) . ? Mo10 O110 1.905(7) . ? Mo10 O111 1.698(8) . ? Mo10 O112 1.912(7) . ? Mo10 O113 2.311(8) . ? Mo10 O126 1.716(8) . ? Mo10 K14 3.869(3) . ? P3 O106 1.516(8) . ? P3 O107 1.552(7) . ? P3 O108 1.502(8) . ? P3 O109 1.558(7) . ? P4 O113 1.553(8) . ? P4 O119 1.548(8) . ? P4 O125 1.519(8) . ? P4 O127 1.528(8) . ? P4 K14 3.519(4) . ? P4 K19B 3.805(12) . ? O106 K7 2.991(8) . ? O106 K20 3.267(11) . ? O107 K7 3.125(8) . ? O108 K5 3.053(8) . ? O111 K10 2.731(9) . ? O113 K14 2.821(8) . ? O114 K14 2.974(9) . ? O114 K18 3.298(9) . ? O115 K3 2.720(8) . ? O115 K7 2.928(8) . ? O117 K2 2.763(8) . ? O117 K5 3.170(8) . ? O117 K7 2.777(8) . ? O118 K5 3.011(8) . ? O120 K17 2.746(8) 4_556 ? O121 K5 2.838(8) . ? O121 K6 2.836(8) 4_556 ? O122 K9 2.674(8) . ? O124 K9 2.821(8) . ? O125 K14 3.100(9) . ? O126 K14 2.792(9) . ? O127 K19A 2.650(12) . ? O127 K19B 2.712(14) . ? O128 K19A 3.049(12) . ? O128 K19B 3.119(16) . ? Mo16 O132 1.918(8) . ? Mo16 O135 2.220(8) . ? Mo16 O136 1.906(8) . ? Mo16 O137 1.693(8) . ? Mo16 O138 1.726(8) . ? Mo16 O139 2.330(8) . ? Mo16 K21 3.867(8) 1_565 ? Mo17 O136 1.955(7) . ? Mo17 O139 2.209(8) . ? Mo17 O140 1.696(8) . ? Mo17 O141 1.949(8) . ? Mo17 O150 2.355(8) . ? Mo17 O151 1.693(8) . ? Mo17 K21 4.125(8) 1_565 ? Mo18 O141 1.898(8) . ? Mo18 O142 1.706(8) . ? Mo18 O144 1.693(8) . ? Mo18 O145 1.944(8) . ? Mo18 O146 2.323(8) . ? Mo18 O150 2.376(7) . ? Mo18 K16 3.978(4) . ? Mo19 O129 1.948(8) . ? Mo19 O133 2.188(8) . ? Mo19 O145 1.894(8) . ? Mo19 O146 2.409(8) . ? Mo19 O148 1.723(8) . ? Mo19 O149 1.711(8) . ? Mo19 K16 3.769(4) . ? Mo20 O129 1.936(8) . ? Mo20 O130 1.726(9) . ? Mo20 O131 1.720(8) . ? Mo20 O132 1.894(8) . ? Mo20 O133 2.308(8) . ? Mo20 O134 2.337(8) . ? P5 O133 1.550(8) . ? P5 O135 1.533(8) . ? P5 O143 1.506(8) . ? P5 O150 1.536(7) . ? P5 K16 3.784(5) . ? P6 O134 1.509(8) . ? P6 O139 1.550(8) . ? P6 O146 1.547(8) . ? P6 O147 1.563(8) . ? O129 K4 2.640(8) . ? O130 K10 2.882(9) . ? O130 Na2 2.796(14) . ? O132 Na2 2.929(15) . ? O134 K4 2.825(9) . ? O135 K21 3.395(11) 1_565 ? O136 K21 2.818(11) 1_565 ? O137 K11 2.784(9) 1_565 ? O140 K8 3.339(8) 4_656 ? O142 K8 2.890(8) 4_656 ? O143 K16 2.804(8) . ? O144 K13 2.835(9) . ? O145 K16 2.621(8) . ? O146 K4 3.423(8) . ? O148 K3 2.715(8) . ? O148 K4 2.841(8) . ? O148 K13 2.981(8) . ? O149 K16 3.195(10) . ? O149 K20 3.181(11) . ? O151 K15 2.814(8) . ? Mo11 O160 1.893(8) . ? Mo11 O162 2.246(9) . ? Mo11 O163 1.923(8) . ? Mo11 O164 1.708(9) . ? Mo11 O173 2.338(8) . ? Mo11 O174 1.723(9) . ? Mo12 O163 1.948(8) . ? Mo12 O165 1.695(8) . ? Mo12 O166 1.712(8) . ? Mo12 O167 1.944(8) . ? Mo12 O168 2.382(8) . ? Mo12 O173 2.183(8) . ? Mo13 O154 1.891(8) . ? Mo13 O167 1.908(8) . ? Mo13 O168 2.295(8) . ? Mo13 O170 1.708(8) . ? Mo13 O171 1.718(8) . ? Mo13 O172 2.415(8) . ? Mo14 O152 1.734(8) . ? Mo14 O153 1.706(8) . ? Mo14 O154 1.951(8) . ? Mo14 O155 2.200(7) . ? Mo14 O156 1.951(8) . ? Mo14 O172 2.343(8) . ? Mo15 O155 2.310(8) . ? Mo15 O156 1.904(8) . ? Mo15 O157 1.705(9) . ? Mo15 O158 1.756(8) . ? Mo15 O159 2.308(8) . ? Mo15 O160 1.888(8) . ? Mo15 K21 4.026(9) . ? P7 O155 1.576(8) . ? P7 O162 1.523(9) . ? P7 O168 1.560(8) . ? P7 O169 1.528(9) . ? P8 O159 1.523(9) . ? P8 O161 1.547(9) . ? P8 O172 1.549(8) . ? P8 O173 1.555(8) . ? O152 K15 2.808(8) 4_646 ? O153 K8 2.789(9) . ? O154 K13 2.872(8) . ? O155 K8 3.332(8) . ? O157 K8 2.996(9) . ? O158 K21 3.158(12) . ? O159 K21 3.276(12) . ? O161 Na1 2.885(10) . ? O164 K1 2.737(10) . ? O165 Na1 2.512(10) . ? O166 K4 2.683(9) . ? O166 K10 2.844(9) . ? O168 K4 2.784(9) . ? O169 K8 3.078(8) . ? O169 K13 2.717(9) . ? O170 K18 2.782(9) . ? O171 K3 2.822(9) . ? O171 K4 2.809(9) . ? O171 K13 3.270(9) . ? O174 K11 3.005(9) . ? O174 K21 3.160(12) . ? K1 O19W 2.264(14) . ? K1 O7W 2.791(10) . ? K1 O15W 2.892(12) . ? K1 O21W 2.831(12) . ? O1W K3 3.082(9) . ? O1W K4 2.777(9) . ? O1W K10 3.065(9) . ? O1W K20 3.346(12) . ? O2W K6 2.848(8) . ? O3W K6 2.928(9) . ? O3W K9 2.696(9) . ? O3W K17 2.752(9) . ? O4W K10 2.800(10) . ? O4W K12 2.705(10) . ? O5W K16 2.727(11) 1_545 ? O5W K18 2.789(11) . ? O6W K8 3.095(9) . ? O6W K13 2.761(8) . ? O7W Na2 2.986(14) . ? O8W K11 3.282(10) . ? O8W Na1 2.372(10) . ? O9W Na1 2.421(9) . ? O10W Na1 2.525(13) . ? O11W K14 2.872(10) . ? O11W K18 2.682(11) . ? O12W K8 2.875(10) . ? O13W K9 2.823(9) . ? O13W K17 2.790(9) . ? O16W K14 2.581(13) . ? O16W K18 2.886(13) . ? O17W K16 2.826(13) 1_545 ? O17W K18 2.889(13) . ? O18W K8 2.789(12) . ? O18W K15 2.881(13) . ? O20W K12 2.831(9) . ? O20W K20 2.818(11) . ? O14W K8 2.695(9) . ? O14W K15 2.746(9) . ? K2 K5 4.328(3) . ? K6 K9 3.781(4) . ? K9 K17 3.699(4) . ? K11 K21 2.959(9) . ? K14 K18 3.705(6) . ? K16 K18 4.314(6) 1_565 ? Na2 O21W 2.873(16) . ? C18 O15 1.429(17) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 C8 C9 O3 -59.9(11) . . . . ? O2 C8 C9 C10 176.4(9) . . . . ? O2 C8 C12 O1 61.8(12) . . . . ? O2 C8 C12 C11 -172.2(9) . . . . ? O3 C1 C2 O8 53.1(12) . . . . ? O3 C1 C2 C3 -74.7(12) . . . . ? O3 C9 C10 O5 177.8(9) . . . . ? O3 C9 C10 C23 58.4(13) . . . . ? O4 C11 C12 O1 58.0(12) . . . . ? O4 C11 C12 C8 -68.0(11) . . . . ? O4 C19 C20 O13 -62.3(11) . . . . ? O4 C19 C20 C21 177.0(9) . . . 2_656 ? O5 C10 C23 O6 -66.7(12) . . . . ? O5 C11 C12 O1 178.3(9) . . . . ? O5 C11 C12 C8 52.3(13) . . . . ? O7 C4 C5 O10 -173.7(9) . . . . ? O7 C4 C5 C6 68.9(13) . . . . ? O7 C7 C24 O19 56.6(12) . . . . ? O7 C7 C24 C22 -68.8(12) . . . . ? O8 C2 C3 O9 62.8(12) . . . . ? O8 C2 C3 C4 -178.3(10) . . . . ? O9 C3 C4 O7 -68.0(12) . . . . ? O9 C3 C4 C5 171.8(9) . . . . ? O10 C1 C2 O8 176.8(9) . . . . ? O10 C1 C2 C3 49.0(13) . . . . ? O10 C5 C6 O11 -59.8(15) . . . . ? O10 C5 C6 O21 68.4(13) . . . . ? O14 C15 C22 O17 -68.7(11) . . . . ? O14 C15 C22 C24 176.0(9) . . . . ? O14 C16 C21 O12 54.4(12) . . . . ? O14 C16 C21 C20 -68.5(11) . . . 2_656 ? O14 C16 C21 K21 104.9(11) . . . 3_454 ? O16 C16 C21 O12 176.9(9) . . . . ? O16 C16 C21 C20 53.9(12) . . . 2_656 ? O16 C16 C21 K21 -132.6(9) . . . 3_454 ? O16 C17 C18 O15 62.3(13) . . . . ? O17 C22 C24 O19 61.6(12) . . . . ? O17 C22 C24 C7 -173.3(9) . . . . ? O20 C7 C24 O19 -178.6(9) . . . . ? O20 C7 C24 C22 55.9(12) . . . . ? O20 C13 C14 O18 -68.2(12) . . . . ? O20 C13 C15 O14 -174.7(9) . . . . ? O20 C13 C15 C22 -60.7(12) . . . . ? C1 O3 C9 C8 132.8(10) . . . . ? C1 O3 C9 C10 -105.6(11) . . . . ? C1 O10 C5 C4 61.0(13) . . . . ? C1 O10 C5 C6 -177.6(10) . . . . ? C1 C2 C3 O9 -169.2(9) . . . . ? C1 C2 C3 C4 -50.2(14) . . . . ? C2 C3 C4 O7 172.1(10) . . . . ? C2 C3 C4 C5 51.9(13) . . . . ? C3 C4 C5 O10 -55.9(13) . . . . ? C3 C4 C5 C6 -173.3(10) . . . . ? C4 O7 C7 O20 96.0(12) . . . . ? C4 O7 C7 C24 -141.2(10) . . . . ? C4 C5 C6 O11 62.9(15) . . . . ? C4 C5 C6 O21 -168.9(11) . . . . ? C5 O10 C1 O3 66.9(12) . . . . ? C5 O10 C1 C2 -54.3(12) . . . . ? C7 O7 C4 C3 127.6(11) . . . . ? C7 O7 C4 C5 -115.3(11) . . . . ? C7 O20 C13 C14 -174.3(9) . . . . ? C7 O20 C13 C15 62.9(12) . . . . ? C8 C9 C10 O5 -59.7(12) . . . . ? C8 C9 C10 C23 -179.1(10) . . . . ? C9 O3 C1 O10 117.3(10) . . . . ? C9 O3 C1 C2 -120.7(10) . . . . ? C9 C8 C12 O1 -179.9(9) . . . . ? C9 C8 C12 C11 -54.0(12) . . . . ? C9 C10 C23 O6 54.8(13) . . . . ? C10 O5 C11 O4 62.4(11) . . . . ? C10 O5 C11 C12 -56.5(12) . . . . ? C11 O4 C19 C17 -115.0(10) . . . 2_656 ? C11 O4 C19 C20 126.3(10) . . . . ? C11 O5 C10 C9 60.4(12) . . . . ? C11 O5 C10 C23 -174.7(9) . . . . ? C12 C8 C9 O3 -179.2(9) . . . . ? C12 C8 C9 C10 57.1(12) . . . . ? C13 O20 C7 O7 60.3(12) . . . . ? C13 O20 C7 C24 -61.1(12) . . . . ? C13 C15 C22 O17 172.7(9) . . . . ? C13 C15 C22 C24 57.4(13) . . . . ? C14 C13 C15 O14 64.3(13) . . . . ? C14 C13 C15 C22 178.4(10) . . . . ? C15 O14 C16 O16 111.4(10) . . . . ? C15 O14 C16 C21 -127.3(10) . . . . ? C15 C13 C14 O18 52.7(14) . . . . ? C15 C22 C24 O19 -179.6(9) . . . . ? C15 C22 C24 C7 -54.5(12) . . . . ? C16 O14 C15 C13 -110.9(11) . . . . ? C16 O14 C15 C22 131.2(10) . . . . ? C16 O16 C17 C19 63.9(12) . . . 2_656 ? C16 O16 C17 C18 -172.5(10) . . . . ? C17 O16 C16 O14 58.6(12) . . . . ? C17 O16 C16 C21 -61.6(12) . . . . ? C17 C19 C20 O13 178.6(9) 2_656 . . . ? C17 C19 C20 C21 58.0(12) 2_656 . . 2_656 ? C19 O4 C11 O5 105.5(10) . . . . ? C19 O4 C11 C12 -133.5(10) . . . . ? C19 C17 C18 O15 -179.1(10) 2_656 . . . ? O22 C27 C28 O23 60.8(11) . . . . ? O22 C27 C28 C29 -176.7(9) . . . . ? O23 C28 C29 O24 51.6(12) . . . . ? O23 C28 C29 O26 174.0(9) . . . . ? O24 C31 C32 O28 -62.0(13) . . . . ? O24 C31 C32 C33 177.8(9) . . . . ? O25 C26 C27 O22 -66.2(12) . . . . ? O25 C26 C27 C28 174.2(9) . . . . ? O25 C34 C38 O36 55.3(12) . . . . ? O25 C34 C38 C36 -65.1(12) . . . . ? O26 C25 C26 O25 -173.6(8) . . . . ? O26 C25 C26 C27 -55.4(12) . . . . ? O26 C25 C48 O40 -71.3(12) . . . . ? O27 C39 C40 O32 -64.2(11) . . . . ? O27 C39 C40 C42 179.2(9) . . . . ? O27 C39 C41 O31 -176.8(8) . . . . ? O27 C39 C41 C44 65.9(13) . . . . ? O28 C32 C33 O29 60.1(12) . . . . ? O28 C32 C33 C46 -176.6(9) . . . . ? O29 C33 C46 O27 57.5(13) . . . 2_657 ? O29 C33 C46 O30 178.7(9) . . . . ? O30 C30 C31 O24 -179.6(9) . . . . ? O30 C30 C31 C32 -58.1(13) . . . . ? O30 C30 C45 O41 -67.8(14) . . . . ? O31 C41 C44 O33 -69.1(12) . . . . ? O31 C41 C44 K19B -19.6(9) . . . 4_556 ? O32 C40 C42 O34 61.5(12) . . . . ? O32 C40 C42 C43 -173.4(9) . . . . ? O34 C42 C43 O31 -179.8(9) . . . . ? O34 C42 C43 O38 61.1(11) . . . . ? O35 C34 C38 O36 178.5(9) . . . . ? O35 C34 C38 C36 58.1(12) . . . . ? O35 C35 C37 O38 -176.2(8) . . . . ? O35 C35 C37 C36 -59.4(11) . . . . ? O35 C35 C47 O39 -63.7(17) . . . . ? O35 C35 C47 O42 57.1(15) . . . . ? O37 C36 C37 O38 -65.1(11) . . . . ? O37 C36 C37 C35 178.3(9) . . . . ? O37 C36 C38 O36 64.1(12) . . . . ? O37 C36 C38 C34 -176.0(9) . . . . ? C25 O26 C29 O24 65.9(12) . . . . ? C25 O26 C29 C28 -56.4(12) . . . . ? C25 C26 C27 O22 175.7(9) . . . . ? C25 C26 C27 C28 56.1(12) . . . . ? C26 O25 C34 O35 106.3(10) . . . . ? C26 O25 C34 C38 -131.1(10) . . . . ? C26 C25 C48 O40 47.7(13) . . . . ? C26 C27 C28 O23 -175.8(9) . . . . ? C26 C27 C28 C29 -53.3(12) . . . . ? C27 C28 C29 O24 -72.2(12) . . . . ? C27 C28 C29 O26 50.3(12) . . . . ? C29 O24 C31 C30 -117.2(11) . . . . ? C29 O24 C31 C32 120.0(10) . . . . ? C29 O26 C25 C26 57.7(12) . . . . ? C29 O26 C25 C48 179.0(9) . . . . ? C30 O30 C46 O27 59.1(12) . . . 2_657 ? C30 O30 C46 C33 -60.6(13) . . . . ? C30 C31 C32 O28 175.8(10) . . . . ? C30 C31 C32 C33 55.5(13) . . . . ? C31 O24 C29 O26 112.6(11) . . . . ? C31 O24 C29 C28 -124.4(10) . . . . ? C31 C30 C45 O41 52.3(16) . . . . ? C31 C32 C33 O29 -176.4(9) . . . . ? C31 C32 C33 C46 -53.0(13) . . . . ? C32 C33 C46 O27 -66.2(13) . . . 2_657 ? C32 C33 C46 O30 55.0(13) . . . . ? C34 O25 C26 C25 -121.6(10) . . . . ? C34 O25 C26 C27 119.4(10) . . . . ? C34 O35 C35 C37 60.3(11) . . . . ? C34 O35 C35 C47 -176.7(9) . . . . ? C35 O35 C34 O25 62.1(12) . . . . ? C35 O35 C34 C38 -60.9(12) . . . . ? C37 O38 C43 O31 115.1(10) . . . . ? C37 O38 C43 C42 -123.6(10) . . . . ? C37 C35 C47 O39 55.1(18) . . . . ? C37 C35 C47 O42 176.0(13) . . . . ? C37 C36 C38 O36 -179.2(9) . . . . ? C37 C36 C38 C34 -59.3(12) . . . . ? C38 C36 C37 O38 176.4(9) . . . . ? C38 C36 C37 C35 59.8(12) . . . . ? C39 C40 C42 O34 -177.9(9) . . . . ? C39 C40 C42 C43 -52.8(12) . . . . ? C39 C41 C44 O33 48.5(14) . . . . ? C39 C41 C44 K19B 98.0(9) . . . 4_556 ? C40 C39 C41 O31 -58.0(12) . . . . ? C40 C39 C41 C44 -175.3(10) . . . . ? C40 C42 C43 O31 52.9(12) . . . . ? C40 C42 C43 O38 -66.3(11) . . . . ? C41 O31 C43 O38 60.3(11) . . . . ? C41 O31 C43 C42 -57.8(12) . . . . ? C41 C39 C40 O32 174.5(9) . . . . ? C41 C39 C40 C42 58.0(12) . . . . ? C43 O31 C41 C39 58.5(12) . . . . ? C43 O31 C41 C44 -179.2(10) . . . . ? C43 O38 C37 C35 -110.6(10) . . . . ? C43 O38 C37 C36 132.2(10) . . . . ? C45 C30 C31 O24 58.5(14) . . . . ? C45 C30 C31 C32 180.0(11) . . . . ? C46 O27 C39 C40 132.8(10) 2_657 . . . ? C46 O27 C39 C41 -104.9(11) 2_657 . . . ? C46 O30 C30 C31 62.0(12) . . . . ? C46 O30 C30 C45 -174.1(10) . . . . ? C47 C35 C37 O38 65.6(12) . . . . ? C47 C35 C37 C36 -177.5(10) . . . . ? C48 C25 C26 O25 67.5(12) . . . . ? C48 C25 C26 C27 -174.2(9) . . . . ? O44 C52 C53 O48 -178.4(9) . . . . ? O44 C52 C53 C49 -60.3(13) . . . . ? O44 C52 C54 O43 67.4(13) . . . . ? O45 C66 C71 O61 -67.4(10) . . . . ? O45 C66 C71 C67 169.9(9) . . . 2_657 ? O46 C50 C51 O44 178.4(9) . . . . ? O46 C50 C51 O45 57.6(12) . . . . ? O47 C49 C50 O46 64.0(12) . . . . ? O47 C49 C50 C51 -173.4(9) . . . . ? O47 C49 C53 O48 -60.9(12) . . . . ? O47 C49 C53 C52 179.6(10) . . . . ? O48 C55 C56 O50 50.7(13) . . . . ? O48 C55 C56 C69 -75.7(12) . . . . ? O49 C55 C56 O50 176.2(9) . . . . ? O49 C55 C56 C69 49.8(13) . . . . ? O49 C57 C58 O52 177.8(9) . . . . ? O49 C57 C58 C69 -62.8(12) . . . . ? O49 C57 C72 O62 -56.1(13) . . . . ? O50 C56 C69 O51 55.9(12) . . . . ? O50 C56 C69 C58 176.3(9) . . . . ? O52 C58 C69 O51 -59.7(12) . . . . ? O52 C58 C69 C56 -176.8(9) . . . . ? O52 C60 C61 O54 51.5(12) . . . . ? O52 C60 C61 C62 -67.1(12) . . . . ? O53 C59 C63 O57 -176.3(8) . . . . ? O53 C59 C63 C62 -59.1(12) . . . . ? O53 C59 C70 O56 -56.2(12) . . . . ? O53 C60 C61 O54 175.5(8) . . . . ? O53 C60 C61 C62 56.8(12) . . . . ? O54 C61 C62 O55 65.0(11) . . . . ? O54 C61 C62 C63 -175.7(9) . . . . ? O55 C62 C63 O57 -61.0(11) . . . . ? O55 C62 C63 C59 179.2(9) . . . . ? O57 C64 C67 O60 59.4(11) . . . . ? O57 C64 C67 C71 -62.8(11) . . . 2_657 ? O58 C64 C67 O60 -179.7(9) . . . . ? O58 C64 C67 C71 58.1(12) . . . 2_657 ? O58 C65 C68 O59 -68.6(12) . . . . ? C49 C50 C51 O44 54.7(13) . . . . ? C49 C50 C51 O45 -66.1(11) . . . . ? C50 C49 C53 O48 177.2(9) . . . . ? C50 C49 C53 C52 57.6(13) . . . . ? C51 O44 C52 C53 61.6(12) . . . . ? C51 O44 C52 C54 -175.8(9) . . . . ? C51 O45 C66 C65 -104.2(11) . . . 2_657 ? C51 O45 C66 C71 136.4(9) . . . . ? C52 O44 C51 O45 60.2(11) . . . . ? C52 O44 C51 C50 -60.2(12) . . . . ? C53 O48 C55 O49 113.4(11) . . . . ? C53 O48 C55 C56 -121.1(10) . . . . ? C53 C49 C50 O46 -175.4(9) . . . . ? C53 C49 C50 C51 -52.9(12) . . . . ? C53 C52 C54 O43 -174.6(11) . . . . ? C54 C52 C53 O48 65.5(14) . . . . ? C54 C52 C53 C49 -176.3(11) . . . . ? C55 O48 C53 C49 131.5(10) . . . . ? C55 O48 C53 C52 -108.3(11) . . . . ? C55 O49 C57 C58 58.5(13) . . . . ? C55 O49 C57 C72 178.8(10) . . . . ? C55 C56 C69 O51 -176.7(9) . . . . ? C55 C56 C69 C58 -56.3(12) . . . . ? C57 O49 C55 O48 72.3(12) . . . . ? C57 O49 C55 C56 -52.0(13) . . . . ? C57 C58 C69 O51 -178.8(9) . . . . ? C57 C58 C69 C56 64.2(12) . . . . ? C58 O52 C60 O53 108.9(11) . . . . ? C58 O52 C60 C61 -128.8(10) . . . . ? C58 C57 C72 O62 60.0(14) . . . . ? C59 O53 C60 O52 65.3(12) . . . . ? C59 O53 C60 C61 -57.4(12) . . . . ? C60 O52 C58 C57 -120.4(11) . . . . ? C60 O52 C58 C69 121.2(10) . . . . ? C60 O53 C59 C63 59.7(12) . . . . ? C60 O53 C59 C70 -177.1(9) . . . . ? C60 C61 C62 O55 -177.1(9) . . . . ? C60 C61 C62 C63 -57.8(11) . . . . ? C61 C62 C63 O57 177.9(8) . . . . ? C61 C62 C63 C59 58.0(11) . . . . ? C63 O57 C64 O58 106.2(10) . . . . ? C63 O57 C64 C67 -132.0(9) . . . . ? C63 C59 C70 O56 65.6(13) . . . . ? C64 O57 C63 C59 -119.5(10) . . . . ? C64 O57 C63 C62 122.0(10) . . . . ? C64 O58 C65 C66 59.6(12) . . . 2_657 ? C64 O58 C65 C68 -175.4(9) . . . . ? C65 O58 C64 O57 56.3(11) . . . . ? C65 O58 C64 C67 -62.5(12) . . . . ? C65 C66 C71 O61 173.6(8) 2_657 . . . ? C65 C66 C71 C67 51.0(12) 2_657 . . 2_657 ? C66 O45 C51 O44 107.9(10) . . . . ? C66 O45 C51 C50 -129.5(10) . . . . ? C66 C65 C68 O59 53.9(13) 2_657 . . . ? C70 C59 C63 O57 65.0(12) . . . . ? C70 C59 C63 C62 -177.8(9) . . . . ? C72 C57 C58 O52 63.0(13) . . . . ? C72 C57 C58 C69 -177.5(10) . . . . ? O63 C73 C74 O64 61.3(13) . . . . ? O63 C73 C74 C96 -174.7(9) . . . . ? O63 C73 C76 O68 -68.9(11) . . . . ? O63 C73 C76 C75 170.8(10) . . . . ? O64 C74 C96 O65 62.2(12) . . . 2_656 ? O64 C74 C96 O66 -176.6(9) . . . . ? O65 C77 C86 O78 -59.8(12) . . . . ? O65 C77 C86 C85 -178.8(9) . . . . ? O65 C77 C87 O81 178.4(9) . . . . ? O65 C77 C87 C88 58.6(12) . . . . ? O66 C75 C76 O68 -160.8(9) . . . . ? O66 C75 C76 C73 -43.7(14) . . . . ? O66 C75 C94 O67 -72.8(15) . . . . ? O68 C78 C82 O71 54.6(12) . . . . ? O68 C78 C82 C81 -70.6(11) . . . . ? O69 C78 C82 O71 177.3(9) . . . . ? O69 C78 C82 C81 52.1(13) . . . . ? O69 C79 C80 O73 -175.9(9) . . . . ? O69 C79 C80 C81 -55.4(13) . . . . ? O69 C79 C83 O70 69.7(12) . . . . ? O72 C81 C82 O71 60.9(12) . . . . ? O72 C81 C82 C78 -175.0(9) . . . . ? O73 C80 C81 O72 -62.9(12) . . . . ? O73 C80 C81 C82 171.1(9) . . . . ? O73 C89 C90 O75 45.4(12) . . . . ? O73 C89 C90 C91 -80.4(12) . . . . ? O74 C89 C90 O75 166.9(9) . . . . ? O74 C89 C90 C91 41.1(14) . . . . ? O74 C93 C95 O77 66.9(13) . . . . ? O75 C90 C91 O76 66.1(12) . . . . ? O75 C90 C91 C92 -173.1(9) . . . . ? O76 C91 C92 O82 -67.2(12) . . . . ? O76 C91 C92 C93 174.8(9) . . . . ? O79 C85 C86 O78 68.0(12) . . . . ? O79 C85 C86 C77 -175.1(9) . . . . ? O81 C84 C85 O79 172.1(9) . . . . ? O81 C84 C85 C86 52.8(12) . . . . ? O81 C87 C88 O80 -50.4(13) . . . . ? O82 C84 C85 O79 49.0(12) . . . . ? O82 C84 C85 C86 -70.3(12) . . . . ? O82 C92 C93 O74 -179.3(9) . . . . ? O82 C92 C93 C95 63.3(13) . . . . ? C73 C74 C96 O65 -62.3(12) . . . 2_656 ? C73 C74 C96 O66 58.8(13) . . . . ? C74 C73 C76 O68 170.7(9) . . . . ? C74 C73 C76 C75 50.5(14) . . . . ? C75 O66 C96 O65 63.2(13) . . . 2_656 ? C75 O66 C96 C74 -56.0(14) . . . . ? C76 O68 C78 O69 109.3(11) . . . . ? C76 O68 C78 C82 -128.2(10) . . . . ? C76 C73 C74 O64 179.3(10) . . . . ? C76 C73 C74 C96 -56.7(13) . . . . ? C76 C75 C94 O67 54.3(16) . . . . ? C77 C87 C88 O80 69.8(13) . . . . ? C78 O68 C76 C73 140.7(10) . . . . ? C78 O68 C76 C75 -96.0(12) . . . . ? C78 O69 C79 C80 63.8(12) . . . . ? C78 O69 C79 C83 -172.3(10) . . . . ? C79 O69 C78 O68 55.4(13) . . . . ? C79 O69 C78 C82 -63.7(13) . . . . ? C79 C80 C81 O72 176.5(10) . . . . ? C79 C80 C81 C82 50.6(13) . . . . ? C80 O73 C89 O74 103.1(10) . . . . ? C80 O73 C89 C90 -133.9(9) . . . . ? C80 C79 C83 O70 -170.2(11) . . . . ? C80 C81 C82 O71 -170.8(10) . . . . ? C80 C81 C82 C78 -46.6(13) . . . . ? C83 C79 C80 O73 65.2(14) . . . . ? C83 C79 C80 C81 -174.4(11) . . . . ? C84 O81 C87 C77 62.0(12) . . . . ? C84 O81 C87 C88 -174.8(9) . . . . ? C84 O82 C92 C91 127.8(10) . . . . ? C84 O82 C92 C93 -115.0(11) . . . . ? C84 C85 C86 O78 -173.9(9) . . . . ? C84 C85 C86 C77 -57.1(12) . . . . ? C86 C77 C87 O81 -64.6(12) . . . . ? C86 C77 C87 C88 175.6(10) . . . . ? C87 O81 C84 O82 67.6(11) . . . . ? C87 O81 C84 C85 -55.8(12) . . . . ? C87 C77 C86 O78 -177.9(9) . . . . ? C87 C77 C86 C85 63.0(12) . . . . ? C89 O73 C80 C79 -116.9(11) . . . . ? C89 O73 C80 C81 121.1(10) . . . . ? C89 O74 C93 C92 61.7(12) . . . . ? C89 O74 C93 C95 -175.6(9) . . . . ? C89 C90 C91 O76 -166.1(9) . . . . ? C89 C90 C91 C92 -45.3(14) . . . . ? C90 C91 C92 O82 173.3(9) . . . . ? C90 C91 C92 C93 55.4(13) . . . . ? C91 C92 C93 O74 -62.2(12) . . . . ? C91 C92 C93 C95 -179.6(10) . . . . ? C92 O82 C84 O81 113.8(10) . . . . ? C92 O82 C84 C85 -122.0(10) . . . . ? C92 C93 C95 O77 -173.9(10) . . . . ? C93 O74 C89 O73 69.7(12) . . . . ? C93 O74 C89 C90 -49.9(13) . . . . ? C94 C75 C76 O68 73.4(14) . . . . ? C94 C75 C76 C73 -169.6(12) . . . . ? C96 O65 C77 C86 123.2(10) 2_656 . . . ? C96 O65 C77 C87 -120.8(10) 2_656 . . . ? C96 O66 C75 C76 48.4(14) . . . . ? C96 O66 C75 C94 179.4(11) . . . . ? O83 Mo3 O85 K2 -137.2(14) . . . . ? O83 Mo3 O85 K5 46.9(3) . . . . ? O83 Mo3 O85 K7 -36.4(2) . . . . ? O83 Mo3 O88 Mo4 55.0(8) . . . . ? O83 Mo3 O88 K5 -51.3(2) . . . . ? O83 P1 O92 Mo1 159.7(5) . . . . ? O83 P1 O92 Mo2 25.8(7) . . . . ? O83 P1 O92 K20 -63.7(4) . . . . ? O83 P1 O99 Mo4 -5.8(7) . . . . ? O83 P1 O99 Mo5 179.0(5) . . . . ? O83 P1 O104 K12 172.0(5) . . . . ? O84 Mo3 O85 K2 40.9(15) . . . . ? O84 Mo3 O85 K5 -135.0(3) . . . . ? O84 Mo3 O85 K7 141.7(3) . . . . ? O84 Mo3 O88 Mo4 -119.0(8) . . . . ? O84 Mo3 O88 K5 134.6(3) . . . . ? O85 Mo3 O88 Mo4 135.8(8) . . . . ? O85 Mo3 O88 K5 29.5(3) . . . . ? O86 Mo2 O90 K20 -50.6(4) . . . . ? O86 Mo3 O85 K2 -61.6(14) . . . . ? O86 Mo3 O85 K5 122.5(3) . . . . ? O86 Mo3 O85 K7 39.2(3) . . . . ? O86 Mo3 O88 Mo4 4.8(12) . . . . ? O86 Mo3 O88 K5 -101.5(5) . . . . ? O87 Mo2 O90 K20 13.6(12) . . . . ? O87 Mo3 O85 K2 -98(2) . . . . ? O87 Mo3 O85 K5 86.2(18) . . . . ? O87 Mo3 O85 K7 3(2) . . . . ? O87 Mo3 O88 Mo4 -35.0(8) . . . . ? O87 Mo3 O88 K5 -141.3(3) . . . . ? O87 P2 O93 Mo1 31.8(6) . . . . ? O87 P2 O93 Mo5 -95.2(6) . . . . ? O87 P2 O103 K14 -82.9(5) . . . 1_565 ? O87 P2 O103 K19A 94.9(6) . . . 1_565 ? O87 P2 O103 K19B 106.0(6) . . . 1_565 ? O87 P2 O105 Mo4 59.2(6) . . . . ? O87 P2 O105 K17 174.7(5) . . . 1_565 ? O88 Mo3 O85 K2 144.8(14) . . . . ? O88 Mo3 O85 K5 -31.1(3) . . . . ? O88 Mo3 O85 K7 -114.5(3) . . . . ? O88 Mo4 O101 K5 6.9(4) . . . . ? O88 Mo4 O101 K6 -99.0(5) . . . 4_556 ? O88 Mo4 O101 K9 162.8(3) . . . 4_556 ? O88 Mo4 O102 K17 -128.0(3) . . . 1_565 ? O89 Mo2 O90 K20 -152.2(4) . . . . ? O91 Mo1 O94 Mo5 -42.0(9) . . . . ? O91 Mo1 O94 K12 114.9(6) . . . . ? O91 Mo1 O95 K14 2.1(3) . . . 1_565 ? O91 Mo2 O90 K20 106.6(4) . . . . ? O92 Mo1 O91 Mo2 -4.7(4) . . . . ? O92 Mo1 O91 K14 167.3(3) . . . 1_565 ? O92 Mo1 O94 Mo5 -83.9(5) . . . . ? O92 Mo1 O94 K12 72.9(4) . . . . ? O92 Mo1 O95 K14 -43.3(15) . . . 1_565 ? O92 Mo2 O90 K20 35.5(4) . . . . ? O92 P1 O83 Mo3 -57.2(5) . . . . ? O92 P1 O83 K5 -166.0(4) . . . . ? O92 P1 O83 K7 68.4(5) . . . . ? O92 P1 O99 Mo4 114.5(6) . . . . ? O92 P1 O99 Mo5 -60.6(6) . . . . ? O92 P1 O104 K12 48.6(7) . . . . ? O93 Mo1 O91 Mo2 -87.7(4) . . . . ? O93 Mo1 O91 K14 84.3(3) . . . 1_565 ? O93 Mo1 O94 Mo5 -1.1(4) . . . . ? O93 Mo1 O94 K12 155.7(4) . . . . ? O93 Mo1 O95 K14 -78.8(3) . . . 1_565 ? O93 Mo5 O98 K9 -120.4(9) . . . 4_556 ? O93 Mo5 O98 K12 25.0(11) . . . . ? O93 Mo5 O100 Mo4 64.9(5) . . . . ? O93 Mo5 O100 K9 162.4(2) . . . 4_556 ? O93 Mo5 O100 K17 -58.9(4) . . . 1_565 ? O93 P2 O87 Mo2 -48.7(7) . . . . ? O93 P2 O87 Mo3 111.6(6) . . . . ? O93 P2 O103 K14 38.0(5) . . . 1_565 ? O93 P2 O103 K19A -144.2(5) . . . 1_565 ? O93 P2 O103 K19B -133.2(6) . . . 1_565 ? O93 P2 O105 Mo4 -63.6(5) . . . . ? O93 P2 O105 K17 51.9(6) . . . 1_565 ? O94 Mo1 O91 Mo2 -48.4(8) . . . . ? O94 Mo1 O91 K14 123.5(5) . . . 1_565 ? O94 Mo1 O95 K14 -150.9(3) . . . 1_565 ? O94 Mo5 O98 K9 -154.9(3) . . . 4_556 ? O94 Mo5 O98 K12 -9.5(3) . . . . ? O94 Mo5 O100 Mo4 22.3(10) . . . . ? O94 Mo5 O100 K9 119.8(7) . . . 4_556 ? O94 Mo5 O100 K17 -101.5(7) . . . 1_565 ? O95 Mo1 O91 Mo2 -174.2(5) . . . . ? O95 Mo1 O91 K14 -2.3(4) . . . 1_565 ? O95 Mo1 O94 Mo5 82.5(5) . . . . ? O95 Mo1 O94 K12 -120.6(4) . . . . ? O96 Mo1 O91 Mo2 81.0(5) . . . . ? O96 Mo1 O91 K14 -107.0(4) . . . 1_565 ? O96 Mo1 O94 Mo5 -172.3(5) . . . . ? O96 Mo1 O94 K12 -15.5(4) . . . . ? O96 Mo1 O95 K14 107.0(4) . . . 1_565 ? O97 Mo5 O98 K9 102.4(4) . . . 4_556 ? O97 Mo5 O98 K12 -112.3(3) . . . . ? O97 Mo5 O100 Mo4 152.7(5) . . . . ? O97 Mo5 O100 K9 -109.8(3) . . . 4_556 ? O97 Mo5 O100 K17 28.9(5) . . . 1_565 ? O98 Mo5 O100 Mo4 -99.4(5) . . . . ? O98 Mo5 O100 K9 -1.8(4) . . . 4_556 ? O98 Mo5 O100 K17 136.9(4) . . . 1_565 ? O99 Mo4 O101 K5 -77.5(3) . . . . ? O99 Mo4 O101 K6 176.6(5) . . . 4_556 ? O99 Mo4 O101 K9 78.5(3) . . . 4_556 ? O99 Mo4 O102 K17 -5.1(13) . . . 1_565 ? O99 Mo5 O98 K9 -71.1(3) . . . 4_556 ? O99 Mo5 O98 K12 74.3(3) . . . . ? O99 Mo5 O100 Mo4 -5.6(4) . . . . ? O99 Mo5 O100 K9 91.9(3) . . . 4_556 ? O99 Mo5 O100 K17 -129.4(5) . . . 1_565 ? O99 P1 O83 Mo3 62.1(5) . . . . ? O99 P1 O83 K5 -46.7(6) . . . . ? O99 P1 O83 K7 -172.3(4) . . . . ? O99 P1 O92 Mo1 41.3(6) . . . . ? O99 P1 O92 Mo2 -92.7(6) . . . . ? O99 P1 O92 K20 177.8(3) . . . . ? O99 P1 O104 K12 -69.9(6) . . . . ? O100 Mo4 O101 K5 -145.1(3) . . . . ? O100 Mo4 O101 K6 109.0(5) . . . 4_556 ? O100 Mo4 O101 K9 10.8(4) . . . 4_556 ? O100 Mo4 O102 K17 27.2(4) . . . 1_565 ? O100 Mo5 O98 K9 2.0(4) . . . 4_556 ? O100 Mo5 O98 K12 147.4(3) . . . . ? O101 Mo4 O102 K17 129.6(3) . . . 1_565 ? O102 Mo4 O101 K5 114.8(3) . . . . ? O102 Mo4 O101 K6 8.9(6) . . . 4_556 ? O102 Mo4 O101 K9 -89.3(4) . . . 4_556 ? O103 P2 O87 Mo2 70.8(6) . . . . ? O103 P2 O87 Mo3 -129.0(6) . . . . ? O103 P2 O93 Mo1 -85.6(6) . . . . ? O103 P2 O93 Mo5 147.4(5) . . . . ? O103 P2 O105 Mo4 175.5(4) . . . . ? O103 P2 O105 K17 -69.0(6) . . . 1_565 ? O104 P1 O83 Mo3 179.9(4) . . . . ? O104 P1 O83 K5 71.1(6) . . . . ? O104 P1 O83 K7 -54.5(6) . . . . ? O104 P1 O92 Mo1 -76.1(6) . . . . ? O104 P1 O92 Mo2 150.0(5) . . . . ? O104 P1 O92 K20 60.4(4) . . . . ? O104 P1 O99 Mo4 -126.5(6) . . . . ? O104 P1 O99 Mo5 58.3(6) . . . . ? O105 Mo4 O102 K17 -49.4(3) . . . 1_565 ? O105 P2 O87 Mo2 -170.3(5) . . . . ? O105 P2 O87 Mo3 -10.1(8) . . . . ? O105 P2 O93 Mo1 153.0(5) . . . . ? O105 P2 O93 Mo5 26.1(6) . . . . ? O105 P2 O103 K14 159.0(4) . . . 1_565 ? O105 P2 O103 K19A -23.2(7) . . . 1_565 ? O105 P2 O103 K19B -12.1(7) . . . 1_565 ? O106 P3 O107 Mo8 -129.0(6) . . . . ? O106 P3 O107 Mo9 66.5(6) . . . . ? O106 P3 O107 K7 -32.1(4) . . . . ? O106 P3 O108 Mo7 177.9(4) . . . . ? O106 P3 O108 K5 69.3(6) . . . . ? O106 P3 O109 Mo6 147.1(5) . . . . ? O106 P3 O109 Mo10 -79.0(6) . . . . ? O107 Mo8 O117 K2 169.9(5) . . . . ? O107 Mo8 O117 K5 -81.3(3) . . . . ? O107 Mo8 O117 K7 15.3(4) . . . . ? O107 Mo8 O118 Mo7 -34.8(9) . . . . ? O107 Mo8 O118 K5 83.4(3) . . . . ? O107 Mo8 O128 K19A 51.3(18) . . . . ? O107 Mo8 O128 K19B 63.0(18) . . . . ? O107 Mo9 O114 K14 -24.1(11) . . . . ? O107 Mo9 O115 K3 108.0(6) . . . . ? O107 Mo9 O115 K7 -8.3(4) . . . . ? O107 P3 O106 K7 34.2(4) . . . . ? O107 P3 O106 K20 15.4(10) . . . . ? O107 P3 O108 Mo7 60.2(6) . . . . ? O107 P3 O108 K5 -48.4(6) . . . . ? O107 P3 O109 Mo6 -96.4(6) . . . . ? O107 P3 O109 Mo10 37.5(6) . . . . ? O108 Mo7 O120 Mo6 -83.6(5) . . . . ? O108 Mo7 O120 K17 98.7(4) . . . 4_556 ? O108 Mo7 O121 K5 50.4(3) . . . . ? O108 Mo7 O121 K6 174.3(13) . . . 4_556 ? O108 P3 O106 K7 -84.8(4) . . . . ? O108 P3 O106 K20 -103.6(9) . . . . ? O108 P3 O107 Mo8 -7.0(7) . . . . ? O108 P3 O107 Mo9 -171.5(5) . . . . ? O108 P3 O107 K7 90.0(4) . . . . ? O108 P3 O109 Mo6 22.5(7) . . . . ? O108 P3 O109 Mo10 156.4(5) . . . . ? O109 Mo6 O124 K9 -83.8(12) . . . . ? O109 Mo10 O111 K10 -67.8(10) . . . . ? O109 Mo10 O126 K14 23.5(15) . . . . ? O109 P3 O106 K7 152.9(3) . . . . ? O109 P3 O106 K20 134.1(8) . . . . ? O109 P3 O107 Mo8 112.4(6) . . . . ? O109 P3 O107 Mo9 -52.1(6) . . . . ? O109 P3 O107 K7 -150.7(3) . . . . ? O109 P3 O108 Mo7 -59.5(6) . . . . ? O109 P3 O108 K5 -168.1(4) . . . . ? O110 Mo6 O124 K9 -118.7(4) . . . . ? O110 Mo10 O111 K10 -140.9(10) . . . . ? O110 Mo10 O126 K14 79.4(4) . . . . ? O111 Mo10 O126 K14 -176.1(4) . . . . ? O112 Mo9 O114 K14 72.1(4) . . . . ? O112 Mo9 O115 K3 24.6(6) . . . . ? O112 Mo9 O115 K7 -91.7(4) . . . . ? O112 Mo10 O111 K10 13.8(10) . . . . ? O112 Mo10 O126 K14 -73.7(4) . . . . ? O113 Mo9 O114 K14 0.1(3) . . . . ? O113 Mo9 O115 K3 73.4(14) . . . . ? O113 Mo9 O115 K7 -42.9(13) . . . . ? O113 Mo10 O111 K10 -35(2) . . . . ? O113 Mo10 O126 K14 -1.9(4) . . . . ? O113 P4 O119 Mo6 -50.2(7) . . . . ? O113 P4 O119 Mo7 111.4(6) . . . . ? O113 P4 O125 K14 -22.9(4) . . . . ? O113 P4 O127 Mo8 -56.2(6) . . . . ? O113 P4 O127 K19A 129.3(5) . . . . ? O113 P4 O127 K19B 145.1(6) . . . . ? O114 Mo9 O115 K3 -78.0(7) . . . . ? O114 Mo9 O115 K7 165.7(4) . . . . ? O115 Mo9 O114 K14 172.6(4) . . . . ? O116 Mo8 O117 K2 100.3(5) . . . . ? O116 Mo8 O117 K5 -150.9(3) . . . . ? O116 Mo8 O117 K7 -54.3(5) . . . . ? O116 Mo8 O118 Mo7 2.2(13) . . . . ? O116 Mo8 O118 K5 120.4(5) . . . . ? O116 Mo8 O128 K19A 79.0(4) . . . . ? O116 Mo8 O128 K19B 90.7(5) . . . . ? O116 Mo9 O114 K14 -88.6(4) . . . . ? O116 Mo9 O115 K3 -177.7(6) . . . . ? O116 Mo9 O115 K7 66.0(4) . . . . ? O117 Mo8 O118 Mo7 -119.9(9) . . . . ? O117 Mo8 O118 K5 -1.7(4) . . . . ? O117 Mo8 O128 K19A -179.5(4) . . . . ? O117 Mo8 O128 K19B -167.8(4) . . . . ? O118 Mo7 O120 Mo6 -35.1(8) . . . . ? O118 Mo7 O120 K17 147.1(5) . . . 4_556 ? O118 Mo7 O121 K5 -27.0(4) . . . . ? O118 Mo7 O121 K6 96.9(13) . . . 4_556 ? O118 Mo7 O122 K9 129.5(4) . . . . ? O118 Mo8 O117 K2 -107.2(5) . . . . ? O118 Mo8 O117 K5 1.6(3) . . . . ? O118 Mo8 O117 K7 98.2(4) . . . . ? O118 Mo8 O128 K19A -78.1(4) . . . . ? O118 Mo8 O128 K19B -66.4(5) . . . . ? O119 Mo6 O124 K9 -35.2(4) . . . . ? O119 Mo7 O120 Mo6 7.3(4) . . . . ? O119 Mo7 O120 K17 -170.4(5) . . . 4_556 ? O119 Mo7 O121 K5 97.9(17) . . . . ? O119 Mo7 O121 K6 -138.1(13) . . . 4_556 ? O119 Mo7 O122 K9 45.8(4) . . . . ? O119 P4 O113 Mo9 -98.7(6) . . . . ? O119 P4 O113 Mo10 35.6(6) . . . . ? O119 P4 O113 K14 145.7(4) . . . . ? O119 P4 O125 K14 -141.6(4) . . . . ? O119 P4 O127 Mo8 62.0(6) . . . . ? O119 P4 O127 K19A -112.5(6) . . . . ? O119 P4 O127 K19B -96.7(7) . . . . ? O120 Mo6 O124 K9 38.4(4) . . . . ? O120 Mo7 O121 K5 127.0(3) . . . . ? O120 Mo7 O121 K6 -109.0(13) . . . 4_556 ? O120 Mo7 O122 K9 -21.6(5) . . . . ? O121 Mo7 O120 Mo6 -167.0(5) . . . . ? O121 Mo7 O120 K17 15.2(5) . . . 4_556 ? O121 Mo7 O122 K9 -126.4(4) . . . . ? O122 Mo7 O120 Mo6 88.7(5) . . . . ? O122 Mo7 O120 K17 -89.1(4) . . . 4_556 ? O122 Mo7 O121 K5 -128.0(3) . . . . ? O122 Mo7 O121 K6 -4.1(14) . . . 4_556 ? O123 Mo6 O124 K9 138.6(4) . . . . ? O125 P4 O113 Mo9 141.5(5) . . . . ? O125 P4 O113 Mo10 -84.1(6) . . . . ? O125 P4 O113 K14 26.0(5) . . . . ? O125 P4 O119 Mo6 68.1(7) . . . . ? O125 P4 O119 Mo7 -130.4(6) . . . . ? O125 P4 O127 Mo8 -176.1(5) . . . . ? O125 P4 O127 K19A 9.4(7) . . . . ? O125 P4 O127 K19B 25.2(8) . . . . ? O126 Mo10 O111 K10 117.4(10) . . . . ? O127 Mo8 O118 Mo7 53.3(9) . . . . ? O127 Mo8 O118 K5 171.5(3) . . . . ? O127 Mo8 O128 K19A 2.0(3) . . . . ? O127 Mo8 O128 K19B 13.7(4) . . . . ? O127 P4 O113 Mo9 18.8(7) . . . . ? O127 P4 O113 Mo10 153.2(5) . . . . ? O127 P4 O113 K14 -96.7(4) . . . . ? O127 P4 O119 Mo6 -168.8(5) . . . . ? O127 P4 O119 Mo7 -7.3(7) . . . . ? O127 P4 O125 K14 98.0(4) . . . . ? O128 Mo8 O117 K2 -1.7(6) . . . . ? O128 Mo8 O117 K5 107.1(3) . . . . ? O128 Mo8 O117 K7 -156.3(4) . . . . ? O128 Mo8 O118 Mo7 136.8(9) . . . . ? O128 Mo8 O118 K5 -105.0(3) . . . . ? O129 Mo19 O145 Mo18 48.3(9) . . . . ? O129 Mo19 O145 K16 -110.2(7) . . . . ? O129 Mo19 O148 K3 70.8(5) . . . . ? O129 Mo19 O148 K4 -21.6(3) . . . . ? O129 Mo19 O148 K13 -112.5(5) . . . . ? O129 Mo19 O149 K16 145.5(3) . . . . ? O129 Mo19 O149 K20 -56.0(4) . . . . ? O129 Mo20 O130 K10 -13.6(7) . . . . ? O129 Mo20 O130 Na2 144.6(4) . . . . ? O129 Mo20 O132 Mo16 17.6(13) . . . . ? O129 Mo20 O132 Na2 -117.4(6) . . . . ? O130 Mo20 O132 Mo16 144.0(8) . . . . ? O130 Mo20 O132 Na2 9.1(4) . . . . ? O131 Mo20 O130 K10 89.5(7) . . . . ? O131 Mo20 O130 Na2 -112.3(4) . . . . ? O131 Mo20 O132 Mo16 -110.6(8) . . . . ? O131 Mo20 O132 Na2 114.4(4) . . . . ? O132 Mo16 O137 K11 -151.9(7) . . . 1_565 ? O132 Mo20 O130 K10 -167.9(6) . . . . ? O132 Mo20 O130 Na2 -9.7(5) . . . . ? O133 Mo19 O145 Mo18 74.3(5) . . . . ? O133 Mo19 O145 K16 -84.1(4) . . . . ? O133 Mo19 O148 K3 132.1(6) . . . . ? O133 Mo19 O148 K4 39.6(8) . . . . ? O133 Mo19 O148 K13 -51.2(9) . . . . ? O133 Mo19 O149 K16 71.9(3) . . . . ? O133 Mo19 O149 K20 -129.6(3) . . . . ? O133 Mo20 O130 K10 -43.6(17) . . . . ? O133 Mo20 O130 Na2 114.6(12) . . . . ? O133 Mo20 O132 Mo16 -22.7(8) . . . . ? O133 Mo20 O132 Na2 -157.7(3) . . . . ? O133 P5 O135 Mo16 58.8(6) . . . . ? O133 P5 O135 K21 163.5(4) . . . 1_565 ? O133 P5 O143 K16 -66.4(5) . . . . ? O133 P5 O150 Mo17 -92.7(6) . . . . ? O133 P5 O150 Mo18 33.2(6) . . . . ? O134 Mo20 O130 K10 -88.9(7) . . . . ? O134 Mo20 O130 Na2 69.3(4) . . . . ? O134 Mo20 O132 Mo16 61.9(8) . . . . ? O134 Mo20 O132 Na2 -73.1(3) . . . . ? O134 P6 O139 Mo16 -3.3(8) . . . . ? O134 P6 O139 Mo17 -172.2(5) . . . . ? O134 P6 O146 Mo18 154.5(5) . . . . ? O134 P6 O146 Mo19 29.8(7) . . . . ? O134 P6 O146 K4 -32.4(4) . . . . ? O135 Mo16 O137 K11 -72.8(8) . . . 1_565 ? O135 P5 O133 Mo19 -175.7(5) . . . . ? O135 P5 O133 Mo20 2.0(7) . . . . ? O135 P5 O143 K16 175.6(4) . . . . ? O135 P5 O150 Mo17 24.9(7) . . . . ? O135 P5 O150 Mo18 150.8(5) . . . . ? O136 Mo16 O137 K11 5.5(8) . . . 1_565 ? O136 Mo17 O140 K8 -155.4(4) . . . 4_656 ? O136 Mo17 O151 K15 159.0(7) . . . . ? O138 Mo16 O137 K11 108.2(8) . . . 1_565 ? O139 Mo17 O140 K8 -97.4(8) . . . 4_656 ? O139 Mo17 O151 K15 86.0(8) . . . . ? O139 P6 O134 Mo20 55.8(6) . . . . ? O139 P6 O134 K4 164.6(4) . . . . ? O139 P6 O146 Mo18 33.9(6) . . . . ? O139 P6 O146 Mo19 -90.8(6) . . . . ? O139 P6 O146 K4 -152.9(4) . . . . ? O140 Mo17 O151 K15 -101.9(8) . . . . ? O141 Mo17 O140 K8 5.4(5) . . . 4_656 ? O141 Mo17 O151 K15 1.9(8) . . . . ? O141 Mo18 O142 K8 -1.0(6) . . . 4_656 ? O141 Mo18 O144 K13 96.5(5) . . . . ? O142 Mo18 O141 Mo17 81.9(5) . . . . ? O142 Mo18 O144 K13 -158.3(5) . . . . ? O143 P5 O133 Mo19 63.1(7) . . . . ? O143 P5 O133 Mo20 -119.1(6) . . . . ? O143 P5 O135 Mo16 177.0(4) . . . . ? O143 P5 O135 K21 -78.3(5) . . . 1_565 ? O143 P5 O150 Mo17 149.3(5) . . . . ? O143 P5 O150 Mo18 -84.8(6) . . . . ? O144 Mo18 O141 Mo17 -172.6(5) . . . . ? O144 Mo18 O142 K8 -104.8(6) . . . 4_656 ? O145 Mo18 O141 Mo17 -44.2(8) . . . . ? O145 Mo18 O142 K8 151.5(5) . . . 4_656 ? O145 Mo18 O144 K13 -56.7(6) . . . . ? O145 Mo19 O148 K3 -131.0(5) . . . . ? O145 Mo19 O148 K4 136.6(3) . . . . ? O145 Mo19 O148 K13 45.7(5) . . . . ? O145 Mo19 O149 K16 -13.0(3) . . . . ? O145 Mo19 O149 K20 145.5(4) . . . . ? O146 Mo18 O141 Mo17 -86.0(4) . . . . ? O146 Mo18 O142 K8 103.5(16) . . . 4_656 ? O146 Mo18 O144 K13 15.8(5) . . . . ? O146 Mo19 O145 Mo18 1.7(4) . . . . ? O146 Mo19 O145 K16 -156.7(4) . . . . ? O146 Mo19 O148 K3 159.1(5) . . . . ? O146 Mo19 O148 K4 66.7(3) . . . . ? O146 Mo19 O148 K13 -24.2(4) . . . . ? O146 Mo19 O149 K16 12.3(15) . . . . ? O146 Mo19 O149 K20 170.8(12) . . . . ? O146 P6 O134 Mo20 -66.2(6) . . . . ? O146 P6 O134 K4 42.5(5) . . . . ? O146 P6 O139 Mo16 116.6(6) . . . . ? O146 P6 O139 Mo17 -52.3(7) . . . . ? O147 P6 O134 Mo20 172.9(4) . . . . ? O147 P6 O134 K4 -78.4(5) . . . . ? O147 P6 O139 Mo16 -124.1(6) . . . . ? O147 P6 O139 Mo17 67.0(7) . . . . ? O147 P6 O146 Mo18 -83.1(6) . . . . ? O147 P6 O146 Mo19 152.2(5) . . . . ? O147 P6 O146 K4 90.0(4) . . . . ? O148 Mo19 O145 Mo18 -76.7(5) . . . . ? O148 Mo19 O145 K16 124.9(4) . . . . ? O148 Mo19 O149 K16 -116.0(3) . . . . ? O148 Mo19 O149 K20 42.4(5) . . . . ? O149 Mo19 O145 Mo18 175.6(5) . . . . ? O149 Mo19 O145 K16 17.1(4) . . . . ? O149 Mo19 O148 K3 -31.8(6) . . . . ? O149 Mo19 O148 K4 -124.2(3) . . . . ? O149 Mo19 O148 K13 144.9(5) . . . . ? O150 Mo17 O140 K8 -66.3(4) . . . 4_656 ? O150 Mo17 O151 K15 35.6(17) . . . . ? O150 Mo18 O141 Mo17 -2.4(4) . . . . ? O150 Mo18 O142 K8 71.3(5) . . . 4_656 ? O150 Mo18 O144 K13 41(2) . . . . ? O150 P5 O133 Mo19 -56.6(7) . . . . ? O150 P5 O133 Mo20 121.2(6) . . . . ? O150 P5 O135 Mo16 -59.8(6) . . . . ? O150 P5 O135 K21 44.9(6) . . . 1_565 ? O150 P5 O143 K16 52.6(6) . . . . ? O151 Mo17 O140 K8 102.8(5) . . . 4_656 ? O152 Mo14 O153 K8 -166.1(4) . . . . ? O153 Mo14 O152 K15 48.9(6) . . . 4_646 ? O154 Mo13 O170 K18 138.7(8) . . . . ? O154 Mo13 O171 K3 106.0(14) . . . . ? O154 Mo13 O171 K4 -95.6(4) . . . . ? O154 Mo13 O171 K13 -13.2(3) . . . . ? O154 Mo14 O152 K15 147.0(5) . . . 4_646 ? O154 Mo14 O153 K8 90.9(4) . . . . ? O155 Mo14 O152 K15 -113.6(9) . . . 4_646 ? O155 Mo14 O153 K8 7.6(4) . . . . ? O155 Mo15 O157 K8 -24.6(4) . . . . ? O155 Mo15 O160 Mo11 30.1(10) . . . . ? O155 P7 O162 Mo11 -56.6(6) . . . . ? O155 P7 O168 Mo12 91.6(6) . . . . ? O155 P7 O168 Mo13 -38.8(7) . . . . ? O155 P7 O168 K4 -156.5(4) . . . . ? O155 P7 O169 K8 -25.5(5) . . . . ? O155 P7 O169 K13 77.3(6) . . . . ? O156 Mo14 O152 K15 -52.6(6) . . . 4_646 ? O156 Mo14 O153 K8 -65.9(4) . . . . ? O156 Mo15 O157 K8 44.9(5) . . . . ? O156 Mo15 O158 K21 -118.6(4) . . . . ? O156 Mo15 O160 Mo11 -12.5(14) . . . . ? O157 Mo15 O158 K21 135.8(4) . . . . ? O157 Mo15 O160 Mo11 114.7(10) . . . . ? O158 Mo15 O157 K8 150.3(4) . . . . ? O158 Mo15 O160 Mo11 -140.5(10) . . . . ? O159 Mo15 O158 K21 -44.4(3) . . . . ? O159 Mo15 O160 Mo11 -56.6(10) . . . . ? O159 P8 O161 Na1 108.8(6) . . . . ? O159 P8 O172 Mo13 -149.5(5) . . . . ? O159 P8 O172 Mo14 -25.5(7) . . . . ? O159 P8 O173 Mo11 4.8(7) . . . . ? O159 P8 O173 Mo12 175.2(5) . . . . ? O160 Mo11 O164 K1 126.2(8) . . . . ? O160 Mo11 O174 K11 70.6(8) . . . . ? O160 Mo11 O174 K21 0.9(5) . . . . ? O160 Mo15 O157 K8 -106.8(4) . . . . ? O160 Mo15 O158 K21 33.4(4) . . . . ? O161 P8 O159 Mo15 -177.2(5) . . . . ? O161 P8 O159 K21 -59.6(7) . . . . ? O161 P8 O172 Mo13 86.3(6) . . . . ? O161 P8 O172 Mo14 -149.7(5) . . . . ? O161 P8 O173 Mo11 124.6(6) . . . . ? O161 P8 O173 Mo12 -65.0(7) . . . . ? O162 Mo11 O160 Mo15 -61.2(10) . . . . ? O162 Mo11 O164 K1 48.3(8) . . . . ? O162 Mo11 O174 K11 136.0(17) . . . . ? O162 Mo11 O174 K21 66(2) . . . . ? O162 P7 O155 Mo14 171.9(5) . . . . ? O162 P7 O155 Mo15 -1.3(8) . . . . ? O162 P7 O155 K8 -99.4(4) . . . . ? O162 P7 O168 Mo12 -25.3(7) . . . . ? O162 P7 O168 Mo13 -155.7(5) . . . . ? O162 P7 O168 K4 86.6(5) . . . . ? O162 P7 O169 K8 94.0(4) . . . . ? O162 P7 O169 K13 -163.2(4) . . . . ? O163 Mo11 O160 Mo15 -13.5(15) . . . . ? O163 Mo11 O164 K1 -29.0(8) . . . . ? O163 Mo11 O174 K11 -138.0(8) . . . . ? O163 Mo11 O174 K21 152.3(4) . . . . ? O163 Mo12 O165 Na1 -92.2(7) . . . . ? O163 Mo12 O166 K4 91.6(4) . . . . ? O163 Mo12 O166 K10 -76.5(11) . . . . ? O164 Mo11 O160 Mo15 -145.7(10) . . . . ? O164 Mo11 O174 K11 -35.4(9) . . . . ? O164 Mo11 O174 K21 -105.1(5) . . . . ? O165 Mo12 O166 K4 -165.8(4) . . . . ? O165 Mo12 O166 K10 26.0(12) . . . . ? O166 Mo12 O165 Na1 169.1(6) . . . . ? O167 Mo12 O165 Na1 65.2(7) . . . . ? O167 Mo12 O166 K4 -66.5(4) . . . . ? O167 Mo12 O166 K10 125.3(11) . . . . ? O167 Mo13 O154 Mo14 36.9(9) . . . . ? O167 Mo13 O154 K13 -118.0(5) . . . . ? O167 Mo13 O170 K18 -11.2(9) . . . . ? O167 Mo13 O171 K3 -99.5(14) . . . . ? O167 Mo13 O171 K4 58.9(4) . . . . ? O167 Mo13 O171 K13 141.3(3) . . . . ? O168 Mo12 O165 Na1 25.0(16) . . . . ? O168 Mo12 O166 K4 3.7(4) . . . . ? O168 Mo12 O166 K10 -164.5(11) . . . . ? O168 Mo13 O154 Mo14 83.8(5) . . . . ? O168 Mo13 O154 K13 -71.1(3) . . . . ? O168 Mo13 O170 K18 35(2) . . . . ? O168 Mo13 O171 K3 -171.6(14) . . . . ? O168 Mo13 O171 K4 -13.1(4) . . . . ? O168 Mo13 O171 K13 69.2(3) . . . . ? O168 P7 O155 Mo14 54.4(7) . . . . ? O168 P7 O155 Mo15 -118.8(6) . . . . ? O168 P7 O155 K8 143.1(4) . . . . ? O168 P7 O162 Mo11 61.2(6) . . . . ? O168 P7 O169 K8 -145.4(4) . . . . ? O168 P7 O169 K13 -42.6(6) . . . . ? O169 P7 O155 Mo14 -66.1(7) . . . . ? O169 P7 O155 Mo15 120.8(6) . . . . ? O169 P7 O155 K8 22.7(4) . . . . ? O169 P7 O162 Mo11 -177.4(5) . . . . ? O169 P7 O168 Mo12 -148.0(5) . . . . ? O169 P7 O168 Mo13 81.6(6) . . . . ? O169 P7 O168 K4 -36.1(5) . . . . ? O170 Mo13 O154 Mo14 -83.2(5) . . . . ? O170 Mo13 O154 K13 121.9(4) . . . . ? O170 Mo13 O171 K3 2.7(15) . . . . ? O170 Mo13 O171 K4 161.2(4) . . . . ? O170 Mo13 O171 K13 -116.5(3) . . . . ? O171 Mo13 O154 Mo14 170.7(5) . . . . ? O171 Mo13 O154 K13 15.7(4) . . . . ? O171 Mo13 O170 K18 -119.1(9) . . . . ? O172 Mo13 O154 Mo14 1.2(4) . . . . ? O172 Mo13 O154 K13 -153.8(4) . . . . ? O172 Mo13 O170 K18 67.4(9) . . . . ? O172 Mo13 O171 K3 153.9(10) . . . . ? O172 Mo13 O171 K4 -47.6(16) . . . . ? O172 Mo13 O171 K13 34.7(16) . . . . ? O172 Mo14 O152 K15 -141.0(5) . . . 4_646 ? O172 Mo14 O153 K8 56.4(15) . . . . ? O172 P8 O159 Mo15 60.0(6) . . . . ? O172 P8 O159 K21 177.6(5) . . . . ? O172 P8 O161 Na1 -127.0(5) . . . . ? O172 P8 O173 Mo11 -117.6(6) . . . . ? O172 P8 O173 Mo12 52.8(7) . . . . ? O173 Mo11 O160 Mo15 26.0(10) . . . . ? O173 Mo11 O164 K1 -10(2) . . . . ? O173 Mo11 O174 K11 154.6(8) . . . . ? O173 Mo11 O174 K21 84.9(4) . . . . ? O173 Mo12 O165 Na1 -19.3(7) . . . . ? O173 Mo12 O166 K4 37.7(11) . . . . ? O173 Mo12 O166 K10 -130.4(10) . . . . ? O173 P8 O159 Mo15 -61.5(6) . . . . ? O173 P8 O159 K21 56.1(6) . . . . ? O173 P8 O161 Na1 -8.5(7) . . . . ? O173 P8 O172 Mo13 -29.3(7) . . . . ? O173 P8 O172 Mo14 94.7(6) . . . . ? O174 Mo11 O160 Mo15 109.5(10) . . . . ? O174 Mo11 O164 K1 -133.2(8) . . . . ? K1 O18 C14 C13 -149.4(13) 3_454 . . . ? K1 O58 C64 O57 -145.1(6) . . . . ? K1 O58 C64 C67 96.1(9) . . . . ? K1 O58 C65 C66 -99.7(9) . . . 2_657 ? K1 O58 C65 C68 25.2(11) . . . . ? K1 O59 C68 C65 70.7(10) . . . . ? K2 O9 C3 C2 123.9(13) . . . . ? K2 O9 C3 C4 2(2) . . . . ? K2 O19 C24 C7 52.9(12) . . . . ? K2 O19 C24 C22 176.3(7) . . . . ? K2 O32 C40 C39 -59.5(13) 4_556 . . . ? K2 O32 C40 C42 59.2(13) 4_556 . . . ? K2 O46 C50 C49 -93.5(10) 4_546 . . . ? K2 O46 C50 C51 144.6(7) 4_546 . . . ? K2 O71 C82 C78 164.2(7) . . . . ? K2 O71 C82 C81 -74.5(12) . . . . ? K3 O2 C8 C9 -58.1(15) . . . . ? K3 O2 C8 C12 61.6(15) . . . . ? K3 O8 C2 C1 56.8(18) . . . . ? K3 O8 C2 C3 -175.2(10) . . . . ? K3 O75 C90 C89 128.8(8) . . . . ? K3 O75 C90 C91 -102.4(8) . . . . ? K5 O34 C42 C40 -115.3(9) 4_556 . . . ? K5 O34 C42 C43 120.4(8) 4_556 . . . ? K5 Mo3 O85 K2 175.9(16) . . . . ? K5 Mo3 O85 K7 -83.3(3) . . . . ? K5 Mo3 O88 Mo4 106.4(9) . . . . ? K5 Mo4 O101 K6 -105.9(6) . . . 4_556 ? K5 Mo4 O101 K9 156.0(5) . . . 4_556 ? K5 Mo4 O102 K17 176.94(12) . . . 1_565 ? K5 Mo7 O120 Mo6 -117.2(4) . . . . ? K5 Mo7 O120 K17 65.0(4) . . . 4_556 ? K5 Mo7 O121 K6 123.9(14) . . . 4_556 ? K5 Mo7 O122 K9 -175.62(19) . . . . ? K5 Mo8 O117 K2 -108.8(6) . . . . ? K5 Mo8 O117 K7 96.6(5) . . . . ? K5 Mo8 O118 Mo7 -118.2(10) . . . . ? K5 Mo8 O128 K19A -127.2(3) . . . . ? K6 O37 C36 C37 -81.8(12) 1_565 . . . ? K6 O37 C36 C38 35.5(14) 1_565 . . . ? K6 O50 C56 C55 155.1(8) . . . . ? K6 O50 C56 C69 -79.2(9) . . . . ? K6 O51 C69 C56 -8.7(11) . . . . ? K6 O51 C69 C58 -125.9(8) . . . . ? K7 O8 C2 C1 138.8(8) . . . . ? K7 O8 C2 C3 -93.2(9) . . . . ? K7 O9 C3 C2 4.4(10) . . . . ? K7 O9 C3 C4 -117.6(8) . . . . ? K9 Mo4 O101 K5 -156.0(5) 4_556 . . . ? K9 Mo4 O101 K6 98.2(6) 4_556 . . 4_556 ? K9 Mo4 O102 K17 82.0(3) 4_556 . . 1_565 ? K9 Mo5 O98 K12 145.4(4) 4_556 . . . ? K9 Mo5 O100 Mo4 -97.5(5) 4_556 . . . ? K9 Mo5 O100 K17 138.7(5) 4_556 . . 1_565 ? K9 Mo7 O120 Mo6 75.3(4) . . . . ? K9 Mo7 O120 K17 -102.5(4) . . . 4_556 ? K9 Mo7 O121 K5 -160.94(11) . . . . ? K9 Mo7 O121 K6 -37.0(14) . . . 4_556 ? K10 O40 C48 C25 133.3(8) . . . . ? K10 O53 C59 C63 -87.3(9) . . . . ? K10 O53 C59 C70 36.0(10) . . . . ? K10 O53 C60 O52 -147.3(7) . . . . ? K10 O53 C60 C61 90.0(9) . . . . ? K10 O56 C70 C59 51.8(12) . . . . ? K11 O12 C21 C16 70.3(12) 3_454 . . . ? K11 O12 C21 C20 -168.0(7) 3_454 . . 2_656 ? K11 O12 C21 K21 -67.3(8) 3_454 . . 3_454 ? K11 O17 C22 C15 -29.3(17) 3_454 . . . ? K11 O17 C22 C24 88.5(13) 3_454 . . . ? K11 O23 C28 C27 -175.9(6) 1_565 . . . ? K11 O23 C28 C29 61.9(12) 1_565 . . . ? K11 O28 C32 C31 -63.9(17) 1_565 . . . ? K11 O28 C32 C33 56.9(17) 1_565 . . . ? K11 O60 C67 C64 140.2(8) . . . . ? K11 O60 C67 C71 -97.2(8) . . . 2_657 ? K11 O64 C74 C73 -98.9(10) 3_454 . . . ? K11 O64 C74 C96 137.8(8) 3_454 . . . ? K12 O35 C34 O25 -110.9(8) . . . . ? K12 O35 C34 C38 126.1(8) . . . . ? K12 O35 C35 C37 -129.9(9) . . . . ? K12 O35 C35 C47 -6.9(15) . . . . ? K12 O40 C48 C25 -104.3(10) . . . . ? K13 O1 C12 C8 -109.5(8) . . . . ? K13 O1 C12 C11 124.9(8) . . . . ? K14 Mo1 O91 Mo2 -172.0(6) 1_565 . . . ? K14 Mo1 O94 Mo5 43.9(7) 1_565 . . . ? K14 Mo1 O94 K12 -159.25(17) 1_565 . . . ? K14 Mo9 O115 K3 -68.1(8) . . . . ? K14 Mo9 O115 K7 175.6(2) . . . . ? K14 Mo10 O111 K10 113.1(9) . . . . ? K14 P4 O113 Mo9 115.5(6) . . . . ? K14 P4 O113 Mo10 -110.1(6) . . . . ? K14 P4 O119 Mo6 -1.3(10) . . . . ? K14 P4 O119 Mo7 160.2(2) . . . . ? K14 P4 O127 Mo8 -110.4(4) . . . . ? K14 P4 O127 K19A 75.1(5) . . . . ? K15 O80 C88 C87 36.9(12) 4_646 . . . ? K15 O81 C84 O82 -148.5(6) 4_646 . . . ? K15 O81 C84 C85 88.1(9) 4_646 . . . ? K15 O81 C87 C77 -80.4(10) 4_646 . . . ? K15 O81 C87 C88 42.8(11) 4_646 . . . ? K16 O5 C10 C9 -79.3(9) . . . . ? K16 O5 C10 C23 45.6(9) . . . . ? K16 O5 C11 O4 -166.1(6) . . . . ? K16 O5 C11 C12 75.0(10) . . . . ? K16 O6 C23 C10 59.7(13) . . . . ? K16 Mo18 O141 Mo17 16.8(7) . . . . ? K16 Mo18 O142 K8 141.9(6) . . . 4_656 ? K16 Mo18 O144 K13 -89.8(5) . . . . ? K16 Mo19 O145 Mo18 158.4(7) . . . . ? K16 Mo19 O148 K3 -93.2(5) . . . . ? K16 Mo19 O148 K4 174.33(11) . . . . ? K16 Mo19 O148 K13 83.5(5) . . . . ? K16 Mo19 O149 K20 158.5(5) . . . . ? K16 P5 O133 Mo19 27.0(5) . . . . ? K16 P5 O133 Mo20 -155.3(5) . . . . ? K16 P5 O135 Mo16 -176.9(3) . . . . ? K16 P5 O135 K21 -72.2(8) . . . 1_565 ? K16 P5 O150 Mo17 -179.8(5) . . . . ? K16 P5 O150 Mo18 -53.9(4) . . . . ? K17 Mo4 O101 K5 163.63(13) 1_565 . . . ? K17 Mo4 O101 K6 57.7(6) 1_565 . . 4_556 ? K17 Mo4 O101 K9 -40.4(4) 1_565 . . 4_556 ? K17 Mo6 O124 K9 76.0(3) 4_556 . . . ? K17 Mo7 O120 Mo6 177.7(8) 4_556 . . . ? K17 Mo7 O121 K5 136.4(3) 4_556 . . . ? K17 Mo7 O121 K6 -99.7(13) 4_556 . . 4_556 ? K17 Mo7 O122 K9 -57.1(4) 4_556 . . . ? K18 O74 C89 O73 -137.0(7) . . . . ? K18 O74 C89 C90 103.4(8) . . . . ? K18 O74 C93 C92 -87.6(10) . . . . ? K18 O74 C93 C95 35.1(12) . . . . ? K19A O31 C41 C39 -92.8(8) 4_556 . . . ? K19A O31 C41 C44 29.5(10) 4_556 . . . ? K19A O31 C43 O38 -155.9(6) 4_556 . . . ? K19A O31 C43 C42 85.9(10) 4_556 . . . ? K19A O33 C44 C41 77.3(11) 4_556 . . . ? K20 O8 C2 C1 85.5(9) . . . . ? K20 O8 C2 C3 -146.4(8) . . . . ? K20 P1 O83 Mo3 -110.0(4) . . . . ? K20 P1 O83 K5 141.2(5) . . . . ? K20 P1 O83 K7 15.6(3) . . . . ? K20 P1 O92 Mo1 -136.6(6) . . . . ? K20 P1 O92 Mo2 89.5(5) . . . . ? K20 P1 O99 Mo4 125.2(16) . . . . ? K20 P1 O99 Mo5 -50(2) . . . . ? K20 P1 O104 K12 100.0(5) . . . . ? K21 O12 C21 C16 137.6(8) 3_454 . . . ? K21 O12 C21 C20 -100.7(9) 3_454 . . 2_656 ? K21 O64 C74 C73 -171.3(8) 3_454 . . . ? K21 O64 C74 C96 65.4(15) 3_454 . . . ? K21 Mo16 O137 K11 -15.1(6) 1_565 . . 1_565 ? K21 Mo17 O140 K8 -145.9(5) 1_565 . . 4_656 ? K21 Mo17 O151 K15 -165.9(6) 1_565 . . . ? K21 Mo15 O157 K8 -164.8(2) . . . . ? K21 Mo15 O160 Mo11 -111.9(11) . . . . ? Na1 O22 C27 C26 -105.0(10) 1_565 . . . ? Na1 O22 C27 C28 18.8(12) 1_565 . . . ? Na2 O26 C25 C26 -133.3(9) . . . . ? Na2 O26 C25 C48 -12.0(15) . . . . ? Na2 O26 C29 O24 -106.9(9) . . . . ? Na2 O26 C29 C28 130.8(8) . . . . ? Na2 O41 C45 C30 -113.3(14) . . . . ? Na2 O56 C70 C59 -172.5(8) . . . . ? K19B O31 C41 C39 -97.6(9) 4_556 . . . ? K19B O31 C41 C44 24.8(11) 4_556 . . . ? K19B O31 C43 O38 -147.4(7) 4_556 . . . ? K19B O31 C43 C42 94.5(10) 4_556 . . . ? K19B O33 C44 C41 74.5(11) 4_556 . . . ? K19B Mo8 O118 Mo7 93.7(9) . . . . ? K19B P4 O113 Mo9 47.5(8) . . . . ? K19B P4 O113 Mo10 -178.1(3) . . . . ? K19B P4 O119 Mo6 153.7(5) . . . . ? K19B P4 O119 Mo7 -44.7(6) . . . . ? K19B P4 O127 Mo8 158.7(9) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.93(3) 2 0.07(3) loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 -0.175 0.000 1033.1 147.2 ? 2 0.000 -0.001 0.500 1087.3 145.3 ? 3 0.223 0.075 0.951 71.9 18.4 ? 4 0.277 0.575 0.549 71.9 19.0 ? 5 0.500 -0.388 0.500 1033.1 147.2 ? 6 0.500 -0.191 0.000 1087.3 145.3 ? 7 0.723 0.575 0.451 71.9 18.4 ? 8 0.777 0.075 0.049 71.9 19.0 ?