#------------------------------------------------------------------------------ #$Date: 2020-04-23 02:03:02 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240374.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_7240374 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 'C72 H72 Cs4.5 Mo10 Na2.5 O110.5 P4' _chemical_formula_sum 'C72 H72 Cs4.5 Mo10 Na2.5 O110.5 P4' _chemical_formula_weight 4444.14 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-07-14 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-11 deposited with the CCDC. 2020-04-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.4079(8) _cell_length_b 22.3318(10) _cell_length_c 43.2705(19) _cell_measurement_reflns_used 9878 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.276 _cell_measurement_theta_min 2.256 _cell_volume 15855.1(13) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 120.01 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_unetI/netI 0.0137 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 400360 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.206 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.938 _exptl_absorpt_correction_T_max 0.5633 _exptl_absorpt_correction_T_min 0.3907 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1273 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.6936. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.862 _exptl_crystal_description block _exptl_crystal_F_000 8572 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.22 _refine_diff_density_max 2.524 _refine_diff_density_min -1.636 _refine_diff_density_rms 0.165 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.053(18) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1919 _refine_ls_number_reflns 27824 _refine_ls_number_restraints 5397 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_gt 0.0465 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+96.3455P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1306 _refine_ls_wR_factor_ref 0.1310 _reflns_Friedel_coverage 0.856 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 27525 _reflns_number_total 27824 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00397b2.cif _cod_data_source_block 1_a _cod_original_formula_sum 'C72 H72 Cs4.50 Mo10 Na2.50 O110.50 P4' _cod_database_code 7240374 _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 0.675 _shelx_estimated_absorpt_t_min 0.664 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.947(18) 0.053(18) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 3. Restrained distances C12-C13 1.52 with sigma of 0.02 C9-C8 1.52 with sigma of 0.02 C8-O14 1.35 with sigma of 0.02 O111-C72 1.35 with sigma of 0.02 O112-C72 1.35 with sigma of 0.02 C29-C28 1.53 with sigma of 0.02 C29-O44 1.35 with sigma of 0.02 C38-O60 1.35 with sigma of 0.02 C38-C39 1.56 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim O50 \\sim O51 \\sim O52 \\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim O58 \\sim O59 \\sim O60 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim O66 \\sim O67 \\sim O68 \\sim O69 \\sim O70 \\sim O71 \\sim O72 \\sim O73 \\sim O74 \\sim O75 \\sim O76 \\sim O77 \\sim O78 \\sim O79 \\sim O80 \\sim O81 \\sim O82 \\sim O83 \\sim O84 \\sim O85 \\sim O86 \\sim O87 \\sim O88 \\sim O89 \\sim O90 \\sim O91 \\sim O92 \\sim O93 \\sim O94 \\sim O95 \\sim O96 \\sim O97 \\sim O98 \\sim O99 \\sim O100 \\sim O101 \\sim O102 \\sim O103 \\sim O104 \\sim O105 \\sim O5W \\sim O3W \\sim O2W \\sim O1W \\sim O106 \\sim O107 \\sim O108 \\sim O109 \\sim O110 \\sim O111 \\sim O112 \\sim O4W: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01 C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 C1 \\sim O2 \\sim C4 \\sim C3 \\sim C2 \\sim O4 \\sim O110 \\sim O5 \\sim C7 \\sim O8 \\sim C6 \\sim C5 \\sim O12 \\sim O10 \\sim C10 \\sim C9 \\sim C8 \\sim O14 \\sim O106 \\sim O15 \\sim C13 \\sim O22 \\sim C12 \\sim C11 \\sim O20 \\sim O18 \\sim C15 \\sim C14 \\sim C16 \\sim C17 \\sim O30 \\sim C18 \\sim O28 \\sim C19 \\sim O32 \\sim O25 \\sim C22 \\sim C23 \\sim O40 \\sim O38 \\sim C24 \\sim C25 \\sim O35 \\sim C21 \\sim C20 \\sim O34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01 O58 \\sim C36 \\sim C37 \\sim O105 \\sim O52 \\sim C33 \\sim C32 \\sim O50 \\sim C34 \\sim C35 \\sim O55 \\sim C30 \\sim C31 \\sim O48 \\sim O46 \\sim C27 \\sim C26 \\sim O42 \\sim C28 \\sim C29 \\sim O44: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01 O94 \\sim O95 \\sim C66 \\sim C65 \\sim O93 \\sim C64 \\sim C63 \\sim C62 \\sim O92 \\sim O96 \\sim C67 \\sim O97 \\sim C69 \\sim C70 \\sim O99 \\sim O100 \\sim C71 \\sim O98 \\sim C68 \\sim C72 \\sim O112 \\sim O111: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01 O101 \\sim C61 \\sim C60 \\sim O91 \\sim O88 \\sim C57 \\sim C58 \\sim O89 \\sim O90 \\sim C59 \\sim C56 \\sim O87 \\sim O108 \\sim C55 \\sim O85 \\sim C54 \\sim O80 \\sim C51 \\sim C50 \\sim C49 \\sim O78 \\sim O109 \\sim O82 \\sim O84 \\sim C53 \\sim C52 \\sim O75 \\sim C48 \\sim O70 \\sim C45 \\sim C43 \\sim C44 \\sim O107 \\sim C46 \\sim O72 \\sim C47 \\sim O65 \\sim C42 \\sim O64 \\sim O74 \\sim O62 \\sim C41 \\sim C40 \\sim C39 \\sim O60 \\sim C38: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01 Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(Cs7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 5. Others Fixed Sof: Cs4(0.5) Cs5(0.5) O4(0.5) O14(0.5) O68(0.5) O78(0.5) O87(0.5) Cs6(0.25) Cs7(0.25) Na3(0.5) O1W(0.5) O106(0.5) O107(0.5) O108(0.5) O109(0.5) O110(0.5) O111(0.5) O112(0.5) 6.a Ternary CH refined with riding coordinates: C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71) 6.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C20(H20A,H20B), C29(H29A,H29B), C35(H35A,H35B), C38(H38A, H38B), C62(H62A,H62B) ; _shelx_res_file ; TITL 1_a.res in P2(1)2(1)2(1) 1_a.res created by SHELXL-2018/1 at 19:39:14 on 14-Jul-2019 CELL 0.71073 16.4079 22.3318 43.2705 90 90 90 ZERR 4 0.0008 0.001 0.0019 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cs Mo Na O P UNIT 288 288 18 40 10 442 16 EQIV $1 0.5+X,0.5-Y,1-Z DFIX 1.52 C12 C13 DFIX 1.52 C9 C8 DFIX 1.35 C8 O14 DFIX 1.35 O111 C72 DFIX 1.35 O112 C72 DFIX 1.53 C29 C28 DFIX 1.35 C29 O44 DFIX 1.35 C38 O60 DFIX 1.56 C38 C39 SIMU 0.01 0.01 3.8 $O SIMU 0.01 0.02 3.8 $C SIMU 0.01 0.01 3.8 C1 O2 C4 C3 C2 O4 O110 O5 C7 O8 C6 C5 O12 O10 C10 C9 C8 = O14 O106 O15 C13 O22 C12 C11 O20 O18 C15 C14 C16 C17 O30 C18 O28 C19 O32 = O25 C22 C23 O40 O38 C24 C25 O35 C21 C20 O34 SIMU 0.01 0.01 3.8 O58 C36 C37 O105 O52 C33 C32 O50 C34 C35 O55 C30 C31 O48 = O46 C27 C26 O42 C28 C29 O44 SIMU 0.01 0.01 3.8 O94 O95 C66 C65 O93 C64 C63 C62 O92 O96 C67 O97 C69 C70 = O99 O100 C71 O98 C68 C72 O112 O111 SIMU 0.01 0.01 3.8 O101 C61 C60 O91 O88 C57 C58 O89 O90 C59 C56 O87 O108 = C55 O85 C54 O80 C51 C50 C49 O78 O109 O82 O84 C53 C52 O75 C48 O70 C45 C43 = C44 O107 C46 O72 C47 O65 C42 O64 O74 O62 C41 C40 C39 O60 C38 ISOR 0.001 0.002 O14 ISOR 0.001 0.002 Cs7 L.S. 10 PLAN 20 SIZE 0.22 0.23 0.23 TEMP -153.14 FREE C71 Cs2_$1 ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 50 OMIT 0 2 2 OMIT 3 0 5 OMIT 2 3 5 OMIT -2 3 5 OMIT 2 2 6 OMIT -2 2 6 OMIT -3 3 12 OMIT 0 7 6 OMIT 3 3 12 OMIT 2 3 0 OMIT 0 4 7 OMIT 6 0 0 OMIT 0 6 0 OMIT 0 2 6 OMIT 7 0 1 OMIT 3 0 7 OMIT 2 0 7 OMIT 0 0 8 REM REM REM WGHT 0.082900 96.345505 BASF 0.05300 FVAR 0.12669 C1 1 0.694032 0.405146 0.979904 11.00000 0.04139 0.03375 = 0.03561 -0.00817 -0.00748 0.00397 AFIX 13 H1 2 0.696389 0.384784 1.000468 11.00000 -1.20000 AFIX 0 C2 1 0.844125 0.303433 0.953034 11.00000 0.06054 0.04363 = 0.06048 -0.00246 -0.00094 0.00762 C3 1 0.756650 0.278375 0.943627 11.00000 0.05531 0.03493 = 0.04580 -0.00242 -0.00269 0.00984 AFIX 13 H3 2 0.746196 0.290003 0.921664 11.00000 -1.20000 AFIX 0 C4 1 0.686966 0.300254 0.962566 11.00000 0.05929 0.03347 = 0.03850 0.00183 -0.00071 0.00636 AFIX 13 H4 2 0.699075 0.293667 0.984959 11.00000 -1.20000 AFIX 0 C5 1 0.608901 0.270875 0.954601 11.00000 0.05310 0.03155 = 0.03421 -0.00244 0.00317 0.00768 AFIX 13 H5 2 0.592091 0.284764 0.933576 11.00000 -1.20000 AFIX 0 C6 1 0.620388 0.201515 0.953493 11.00000 0.06119 0.03268 = 0.03629 0.00469 0.00229 0.00697 AFIX 13 H6 2 0.630662 0.186645 0.974941 11.00000 -1.20000 AFIX 0 C7 1 0.692327 0.184679 0.933300 11.00000 0.06960 0.03360 = 0.04349 0.00654 0.00371 0.00558 AFIX 13 H7 2 0.699842 0.140244 0.933047 11.00000 -1.20000 AFIX 0 C8 1 0.839014 0.167026 0.880083 11.00000 0.07924 0.05409 = 0.05470 0.00786 0.00966 0.01043 C9 1 0.765106 0.183018 0.860470 11.00000 0.08165 0.04186 = 0.04785 0.00750 0.01186 0.00382 AFIX 13 H9 2 0.766087 0.227087 0.856387 11.00000 -1.20000 AFIX 0 C10 1 0.685535 0.167722 0.876877 11.00000 0.08089 0.03935 = 0.04412 0.00250 0.01090 0.00020 AFIX 13 H10 2 0.688730 0.125294 0.884166 11.00000 -1.20000 AFIX 0 C11 1 0.615291 0.173547 0.857228 11.00000 0.08828 0.03481 = 0.04476 0.00795 0.01274 -0.00303 AFIX 13 H11 2 0.606901 0.217022 0.852694 11.00000 -1.20000 AFIX 0 C12 1 0.625409 0.140093 0.826229 11.00000 0.09279 0.03570 = 0.04664 0.00360 0.01165 -0.00335 AFIX 13 H12 2 0.630208 0.096109 0.830163 11.00000 -1.20000 AFIX 0 C13 1 0.704287 0.163266 0.811657 11.00000 0.09465 0.04161 = 0.04625 0.00545 0.01370 -0.00176 AFIX 13 H13 2 0.713362 0.141088 0.791877 11.00000 -1.20000 AFIX 0 C14 1 0.868407 0.241468 0.779238 11.00000 0.10123 0.05653 = 0.05310 0.01311 0.01164 -0.00043 AFIX 23 H14A 2 0.865670 0.223431 0.800112 11.00000 -1.20000 H14B 2 0.917514 0.267160 0.778298 11.00000 -1.20000 AFIX 0 C15 1 0.795211 0.278246 0.773863 11.00000 0.09287 0.04531 = 0.04175 0.01224 0.00960 -0.00176 AFIX 13 H15 2 0.793301 0.310229 0.790022 11.00000 -1.20000 AFIX 0 C16 1 0.712071 0.243942 0.774332 11.00000 0.09585 0.03989 = 0.03755 0.00610 0.00950 -0.00518 AFIX 13 H16 2 0.717564 0.207958 0.760736 11.00000 -1.20000 AFIX 0 C17 1 0.644445 0.278074 0.763538 11.00000 0.09241 0.04025 = 0.03570 0.00547 0.00666 -0.01070 AFIX 13 H17 2 0.633690 0.309968 0.779239 11.00000 -1.20000 AFIX 0 C18 1 0.661428 0.310026 0.732289 11.00000 0.09405 0.04326 = 0.03699 0.00401 0.00287 -0.01142 AFIX 13 H18 2 0.671140 0.277978 0.716574 11.00000 -1.20000 AFIX 0 C19 1 0.737868 0.343940 0.735236 11.00000 0.08732 0.04286 = 0.03524 0.00552 0.00668 -0.00817 AFIX 13 H19 2 0.750041 0.363452 0.714954 11.00000 -1.20000 AFIX 0 C20 1 0.897168 0.444811 0.763663 11.00000 0.07896 0.04990 = 0.04132 -0.00166 0.00082 -0.00377 AFIX 23 H20A 2 0.936734 0.455249 0.780075 11.00000 -1.20000 H20B 2 0.895429 0.400628 0.761913 11.00000 -1.20000 AFIX 0 C21 1 0.811763 0.468264 0.772804 11.00000 0.07159 0.04289 = 0.03585 -0.00053 0.00239 -0.00829 AFIX 13 H21 2 0.798719 0.453829 0.794115 11.00000 -1.20000 AFIX 0 C22 1 0.746035 0.450433 0.752097 11.00000 0.07446 0.03885 = 0.03650 0.00396 0.00248 -0.01224 AFIX 13 H22 2 0.762188 0.456662 0.730046 11.00000 -1.20000 AFIX 0 C23 1 0.667604 0.483332 0.759232 11.00000 0.07212 0.04203 = 0.03668 0.00506 -0.00034 -0.01294 AFIX 13 H23 2 0.649774 0.470700 0.780348 11.00000 -1.20000 AFIX 0 C24 1 0.680844 0.550666 0.760108 11.00000 0.06859 0.03512 = 0.03570 0.00811 -0.00350 -0.01147 AFIX 13 H24 2 0.697669 0.563605 0.738923 11.00000 -1.20000 AFIX 0 C25 1 0.752630 0.563306 0.782110 11.00000 0.06795 0.03896 = 0.04092 0.00677 0.00187 -0.01077 AFIX 13 H25 2 0.764393 0.607241 0.782334 11.00000 -1.20000 AFIX 0 C26 1 0.324123 0.186895 0.857788 11.00000 0.10357 0.04683 = 0.05469 -0.00543 0.01164 -0.02305 AFIX 13 H26 2 0.339025 0.229764 0.861346 11.00000 -1.20000 AFIX 0 C27 1 0.251419 0.186312 0.838517 11.00000 0.11211 0.05674 = 0.06080 0.00162 0.00862 -0.02519 AFIX 13 H27 2 0.241046 0.144488 0.831258 11.00000 -1.20000 AFIX 0 C28 1 0.178126 0.208065 0.856874 11.00000 0.11005 0.05295 = 0.06084 0.00362 0.00366 -0.02644 AFIX 13 H28 2 0.184166 0.252241 0.859885 11.00000 -1.20000 AFIX 0 C29 1 0.096161 0.196967 0.839404 11.00000 0.11671 0.06637 = 0.06502 0.00351 0.00168 -0.02896 AFIX 23 H29A 2 0.049813 0.212639 0.851617 11.00000 -1.20000 H29B 2 0.096789 0.217446 0.819114 11.00000 -1.20000 AFIX 0 C30 1 0.247758 0.202905 0.782510 11.00000 0.11144 0.05731 = 0.05503 -0.00158 0.00498 -0.02797 AFIX 13 H30 2 0.234881 0.159204 0.783755 11.00000 -1.20000 AFIX 0 C31 1 0.329677 0.211031 0.765141 11.00000 0.11629 0.05945 = 0.05083 -0.00491 0.00777 -0.02277 AFIX 13 H31 2 0.320999 0.195390 0.743738 11.00000 -1.20000 AFIX 0 C32 1 0.345011 0.276231 0.762091 11.00000 0.11003 0.05719 = 0.04651 -0.00614 0.00910 -0.02391 AFIX 13 H32 2 0.354564 0.292724 0.783270 11.00000 -1.20000 AFIX 0 C33 1 0.274970 0.309120 0.748304 11.00000 0.10603 0.05944 = 0.04048 -0.00644 0.00560 -0.02947 AFIX 13 H33 2 0.269863 0.298147 0.725982 11.00000 -1.20000 AFIX 0 C34 1 0.191313 0.293888 0.765739 11.00000 0.10915 0.06197 = 0.04992 0.00251 0.00001 -0.02914 AFIX 13 H34 2 0.197032 0.310471 0.787097 11.00000 -1.20000 AFIX 0 C35 1 0.111646 0.320417 0.752672 11.00000 0.11222 0.07150 = 0.05636 0.00144 0.00232 -0.02772 AFIX 23 H35A 2 0.065346 0.310375 0.766397 11.00000 -1.20000 H35B 2 0.115967 0.364558 0.751321 11.00000 -1.20000 AFIX 0 C36 1 0.362631 0.446048 0.723423 11.00000 0.09832 0.05572 = 0.02837 -0.00855 0.01064 -0.02605 AFIX 13 H36 2 0.362055 0.473482 0.705159 11.00000 -1.20000 AFIX 0 C37 1 0.280906 0.409998 0.724300 11.00000 0.10070 0.05647 = 0.03200 -0.00950 0.00632 -0.02699 AFIX 13 H37 2 0.275981 0.384377 0.705438 11.00000 -1.20000 AFIX 0 C38 1 0.861402 0.024308 0.747417 11.00000 0.08670 0.06121 = 0.05387 -0.00095 -0.01225 0.00404 AFIX 23 H38A 2 0.908810 -0.002326 0.750786 11.00000 -1.20000 H38B 2 0.868789 0.043445 0.726970 11.00000 -1.20000 AFIX 0 C39 1 0.787348 -0.013781 0.745812 11.00000 0.07895 0.05291 = 0.04296 0.00151 -0.00492 0.00827 AFIX 13 H39 2 0.791322 -0.040159 0.727198 11.00000 -1.20000 AFIX 0 C40 1 0.705777 0.021907 0.744233 11.00000 0.07962 0.04876 = 0.03454 -0.00188 -0.00912 0.00914 AFIX 13 H40 2 0.705238 0.054087 0.760302 11.00000 -1.20000 AFIX 0 C41 1 0.630186 -0.016603 0.747073 11.00000 0.08038 0.05101 = 0.03734 0.00287 0.00492 0.01345 AFIX 13 H41 2 0.626497 -0.043909 0.728810 11.00000 -1.20000 AFIX 0 C42 1 0.714745 0.108527 0.709828 11.00000 0.07721 0.04525 = 0.04112 -0.00136 -0.00704 0.00203 AFIX 13 H42 2 0.717751 0.128148 0.730570 11.00000 -1.20000 AFIX 0 C43 1 0.797698 0.089500 0.663853 11.00000 0.06483 0.04227 = 0.04167 0.00363 -0.01040 -0.00240 AFIX 13 H43 2 0.795848 0.045300 0.667489 11.00000 -1.20000 AFIX 0 C44 1 0.875009 0.104681 0.650052 11.00000 0.06570 0.04384 = 0.04878 0.00221 -0.01293 -0.00380 C45 1 0.720873 0.108364 0.643718 11.00000 0.06091 0.03588 = 0.03559 0.00272 -0.00643 -0.00326 AFIX 13 H45 2 0.727324 0.150426 0.636177 11.00000 -1.20000 AFIX 0 C46 1 0.644358 0.102304 0.661108 11.00000 0.06336 0.03472 = 0.03472 0.00589 -0.00303 0.00392 AFIX 13 H46 2 0.633264 0.058859 0.664803 11.00000 -1.20000 AFIX 0 C47 1 0.645173 0.135106 0.692076 11.00000 0.07343 0.03767 = 0.03934 0.00449 -0.00643 0.00495 AFIX 13 H47 2 0.653888 0.178991 0.688883 11.00000 -1.20000 AFIX 0 C48 1 0.735029 0.091406 0.588438 11.00000 0.04080 0.02621 = 0.03833 0.00439 0.00033 -0.00171 AFIX 13 H48 2 0.739939 0.135928 0.590068 11.00000 -1.20000 AFIX 0 C49 1 0.895082 -0.014663 0.566609 11.00000 0.04517 0.04253 = 0.06742 -0.00345 0.00429 0.00474 C50 1 0.810911 0.004532 0.575259 11.00000 0.03848 0.02983 = 0.04613 0.00314 0.00078 0.00179 AFIX 13 H50 2 0.798433 -0.012080 0.596192 11.00000 -1.20000 AFIX 0 C51 1 0.743943 -0.016582 0.552898 11.00000 0.03451 0.02817 = 0.04417 0.00216 0.00700 0.00030 AFIX 13 H51 2 0.757206 -0.003880 0.531315 11.00000 -1.20000 AFIX 0 C52 1 0.662034 0.007680 0.562318 11.00000 0.03403 0.02575 = 0.03776 0.00479 0.00096 -0.00157 AFIX 13 H52 2 0.645155 -0.011398 0.582223 11.00000 -1.20000 AFIX 0 C53 1 0.666126 0.076974 0.566805 11.00000 0.03600 0.02684 = 0.03203 0.00410 -0.00219 -0.00038 AFIX 13 H53 2 0.675831 0.096768 0.546404 11.00000 -1.20000 AFIX 0 C54 1 0.754263 -0.116097 0.527952 11.00000 0.04043 0.03038 = 0.05215 -0.00456 0.01280 -0.00055 AFIX 13 H54 2 0.760100 -0.090372 0.509166 11.00000 -1.20000 AFIX 0 C55 1 0.905163 -0.219131 0.559879 11.00000 0.05424 0.04003 = 0.06367 -0.00638 0.01508 0.00491 C56 1 0.826821 -0.186823 0.561222 11.00000 0.05007 0.03139 = 0.05949 -0.00450 0.01651 0.00222 AFIX 13 H56 2 0.824386 -0.160692 0.579967 11.00000 -1.20000 AFIX 0 C57 1 0.753871 -0.229167 0.560270 11.00000 0.04917 0.03118 = 0.05980 -0.00876 0.01413 0.00013 AFIX 13 H57 2 0.763907 -0.261668 0.544835 11.00000 -1.20000 AFIX 0 C58 1 0.674579 -0.196108 0.552302 11.00000 0.04721 0.02731 = 0.05966 -0.00744 0.01527 0.00383 AFIX 13 H58 2 0.659178 -0.170056 0.570169 11.00000 -1.20000 AFIX 0 C59 1 0.684339 -0.157648 0.524254 11.00000 0.03941 0.03198 = 0.05657 -0.00479 0.01302 0.00083 AFIX 13 H59 2 0.697330 -0.184785 0.506543 11.00000 -1.20000 AFIX 0 C60 1 0.754591 -0.313843 0.594545 11.00000 0.05849 0.03230 = 0.06220 -0.00589 0.01212 0.00314 AFIX 13 H60 2 0.762642 -0.335078 0.574429 11.00000 -1.20000 AFIX 0 C61 1 0.684716 -0.341612 0.611477 11.00000 0.05328 0.02621 = 0.06198 -0.01121 0.01286 -0.00108 AFIX 13 H61 2 0.697224 -0.384998 0.614673 11.00000 -1.20000 AFIX 0 C62 1 0.115697 0.061216 0.653476 11.00000 0.04253 0.05406 = 0.05344 0.00833 -0.00158 -0.00092 AFIX 23 H62A 2 0.076319 0.043664 0.638696 11.00000 -1.20000 H62B 2 0.114108 0.036997 0.672630 11.00000 -1.20000 AFIX 0 C63 1 0.199016 0.058306 0.639983 11.00000 0.03519 0.04339 = 0.04828 0.00593 -0.00158 -0.00164 AFIX 13 H63 2 0.212229 0.015436 0.635569 11.00000 -1.20000 AFIX 0 C64 1 0.267193 0.084513 0.661720 11.00000 0.03720 0.03747 = 0.04457 0.00226 0.00036 0.00050 AFIX 13 H64 2 0.250541 0.125095 0.669174 11.00000 -1.20000 AFIX 0 C65 1 0.348728 0.088226 0.646735 11.00000 0.03597 0.03441 = 0.04117 0.00789 -0.00264 -0.00053 AFIX 13 H65 2 0.368903 0.046561 0.643105 11.00000 -1.20000 AFIX 0 C66 1 0.339918 0.119534 0.615176 11.00000 0.03261 0.03527 = 0.04707 0.01230 0.00047 -0.00404 AFIX 13 H66 2 0.323171 0.161944 0.619009 11.00000 -1.20000 AFIX 0 C67 1 0.273970 0.089861 0.595419 11.00000 0.03828 0.03616 = 0.04807 0.00915 -0.00171 -0.00052 AFIX 13 H67 2 0.268305 0.112374 0.575557 11.00000 -1.20000 AFIX 0 C68 1 0.226182 -0.036891 0.555936 11.00000 0.03732 0.03978 = 0.06563 0.00149 -0.00239 -0.00305 AFIX 13 H68 2 0.225270 -0.066317 0.573352 11.00000 -1.20000 AFIX 0 C69 1 0.296824 0.009518 0.558482 11.00000 0.03180 0.03539 = 0.05450 0.00523 -0.00409 -0.00469 AFIX 13 H69 2 0.287572 0.043453 0.543817 11.00000 -1.20000 AFIX 0 C70 1 0.376631 -0.020356 0.551718 11.00000 0.03101 0.02817 = 0.05037 0.00879 -0.00232 -0.00597 AFIX 13 H70 2 0.387884 -0.051525 0.567753 11.00000 -1.20000 AFIX 0 C71 1 0.377520 -0.048721 0.520070 11.00000 0.03121 0.02795 = 0.04994 0.01054 -0.00544 -0.00682 AFIX 13 H71 2 0.367336 -0.017419 0.504001 11.00000 -1.20000 AFIX 0 CS1 3 0.521060 0.536316 0.589205 11.00000 0.02624 0.02970 = 0.04264 -0.00037 0.00598 -0.00207 CS2 3 0.030107 0.499609 0.536044 11.00000 0.02535 0.05386 = 0.05154 0.01037 -0.00461 0.00601 CS3 3 0.515733 0.388019 0.660351 11.00000 0.02847 0.06606 = 0.02958 0.00281 0.00340 0.01274 PART 1 CS4 3 0.524113 0.236986 0.597960 10.50000 0.06703 0.04749 = 0.06354 0.00087 -0.01175 -0.00135 PART 0 CS5 3 1.027515 0.281592 0.551987 10.50000 0.04583 0.06641 = 0.08374 -0.01533 -0.00292 -0.00067 MO1 4 0.291605 0.310967 0.640059 11.00000 0.02026 0.02013 = 0.01519 0.00167 0.00124 0.00327 MO2 4 0.820970 0.382862 0.528538 11.00000 0.02643 0.01579 = 0.01873 -0.00125 0.01132 -0.00218 MO3 4 0.266658 0.260211 0.567907 11.00000 0.01541 0.01314 = 0.02010 0.00000 -0.00078 -0.00020 MO4 4 0.737205 0.469069 0.643157 11.00000 0.02023 0.02967 = 0.02056 -0.00680 0.00215 0.00400 MO5 4 0.327880 0.472215 0.631735 11.00000 0.01521 0.01891 = 0.01804 -0.00513 0.00012 0.00001 MO6 4 0.264714 0.507207 0.560515 11.00000 0.02033 0.01367 = 0.02242 0.00113 -0.00334 -0.00229 MO7 4 0.232612 0.379669 0.521170 11.00000 0.01636 0.01619 = 0.01697 -0.00029 -0.00458 -0.00032 MO8 4 0.792262 0.261093 0.574181 11.00000 0.02314 0.01584 = 0.02428 0.00004 0.00839 -0.00373 MO9 4 0.777490 0.507764 0.569426 11.00000 0.02199 0.01662 = 0.02879 -0.00438 0.01172 -0.00172 MO10 4 0.712115 0.305686 0.641590 11.00000 0.01953 0.03268 = 0.01803 0.00554 0.00526 0.00101 NA1 5 0.398943 0.369279 0.456525 11.00000 0.05834 0.10106 = 0.06395 -0.00924 -0.00420 0.02134 O1 6 0.387208 0.279220 0.645185 11.00000 0.03205 0.03045 = 0.02148 0.00072 -0.00167 0.00742 O2 6 0.676085 0.362603 0.957005 11.00000 0.04601 0.03058 = 0.03248 -0.00223 -0.01105 0.00537 O3 6 0.143099 0.355216 0.505505 11.00000 0.02773 0.02636 = 0.02571 0.00137 -0.00496 0.00245 PART 1 O4 6 0.868281 0.289030 0.981169 10.50000 0.05887 0.05125 = 0.06000 0.00432 -0.01122 0.00276 PART 0 O5 6 0.761395 0.212567 0.944984 11.00000 0.06129 0.03637 = 0.04936 0.00263 -0.00284 0.00833 O6 6 0.868044 0.212830 0.584174 11.00000 0.03178 0.02298 = 0.04793 0.00622 0.00973 -0.00260 O7 6 0.587573 0.408339 0.559131 11.00000 0.02332 0.02905 = 0.02497 0.00378 -0.00063 -0.00480 O8 6 0.671769 0.205728 0.903400 11.00000 0.07202 0.03083 = 0.03938 0.00536 0.00921 0.00717 O9 6 0.242100 0.290613 0.673410 11.00000 0.04082 0.03539 = 0.01821 0.00288 0.00623 0.00215 O10 6 0.548222 0.172574 0.941562 11.00000 0.06571 0.03358 = 0.03905 -0.00109 0.00789 -0.00044 O11 6 0.859570 0.425798 0.634011 11.00000 0.01915 0.02553 = 0.03017 -0.00576 0.00229 0.00687 O12 6 0.546554 0.286813 0.975880 11.00000 0.05891 0.04088 = 0.03967 -0.00938 0.00455 0.00430 O13 6 0.703542 0.438952 0.592573 11.00000 0.02146 0.02233 = 0.01805 -0.00205 0.00187 -0.00094 PART 2 O14 6 0.873188 0.112024 0.882549 10.50000 0.07115 0.06601 = 0.06417 0.00211 0.00258 0.00048 PART 0 O15 6 0.773722 0.152349 0.831704 11.00000 0.09172 0.04952 = 0.04864 0.00741 0.01307 0.00439 O16 6 0.285785 0.306088 0.531659 11.00000 0.02100 0.01828 = 0.01844 0.00040 0.00012 0.00044 O17 6 0.348877 0.214092 0.564147 11.00000 0.01664 0.01798 = 0.02382 0.00081 -0.00006 -0.00059 O18 6 0.561725 0.150785 0.805419 11.00000 0.10366 0.04610 = 0.04900 0.00261 0.00631 -0.01246 O19 6 0.762321 0.456220 0.533935 11.00000 0.02775 0.02305 = 0.02551 0.00128 0.00976 -0.00148 O20 6 0.544172 0.151334 0.871858 11.00000 0.08881 0.03969 = 0.04520 0.00245 0.00926 -0.01232 O21 6 0.417009 0.424037 0.601225 11.00000 0.01685 0.01711 = 0.01633 -0.00569 -0.00365 0.00070 O22 6 0.697573 0.223721 0.804810 11.00000 0.09285 0.03666 = 0.03962 0.00507 0.01514 -0.00066 O23 6 0.717889 0.249285 0.607754 11.00000 0.03468 0.02747 = 0.03141 0.01043 0.00715 -0.00160 O24 6 0.874837 0.193359 0.755749 11.00000 0.11634 0.06875 = 0.08642 0.00631 0.00931 0.00431 O25 6 0.805950 0.307023 0.743699 11.00000 0.08751 0.04260 = 0.03913 0.00895 0.01192 -0.00696 O26 6 0.785937 0.277616 0.665985 11.00000 0.04010 0.03474 = 0.03166 0.00951 0.00022 0.00218 O27 6 0.740110 0.222389 0.547406 11.00000 0.03790 0.02356 = 0.03510 -0.00598 0.00262 -0.00843 O28 6 0.597952 0.343834 0.721803 11.00000 0.08030 0.04490 = 0.03671 0.00248 0.00043 -0.01410 O29 6 0.814757 0.333033 0.608556 11.00000 0.02130 0.02152 = 0.02645 0.00301 0.00419 -0.00371 O30 6 0.571518 0.242821 0.760977 11.00000 0.10089 0.04942 = 0.04761 0.00516 0.00597 -0.01520 O31 6 0.778987 0.496157 0.676330 11.00000 0.03670 0.04668 = 0.03216 -0.00957 -0.00317 0.00223 O32 6 0.725670 0.389003 0.757551 11.00000 0.08044 0.03669 = 0.03164 0.00195 0.00309 -0.01043 O33 6 0.861096 0.423352 0.576588 11.00000 0.01920 0.02058 = 0.02543 -0.00397 0.00462 -0.00048 O34 6 0.923991 0.469927 0.734773 11.00000 0.07213 0.06078 = 0.05373 -0.00587 0.01564 -0.00226 O35 6 0.823117 0.531999 0.773771 11.00000 0.06692 0.03653 = 0.03809 -0.00423 0.00850 -0.01071 O36 6 0.189590 0.558683 0.567310 11.00000 0.02849 0.01779 = 0.03658 -0.00212 -0.00094 0.00532 O37 6 0.332218 0.522488 0.595525 11.00000 0.01947 0.01686 = 0.02425 -0.00176 -0.00002 -0.00190 O38 6 0.611609 0.583924 0.768311 11.00000 0.06533 0.04534 = 0.04564 0.00764 -0.01080 -0.01050 O39 6 0.787494 0.521977 0.613206 11.00000 0.02718 0.02330 = 0.02981 -0.00399 0.00156 -0.00504 O40 6 0.603505 0.467469 0.738072 11.00000 0.08009 0.04491 = 0.04282 0.00356 -0.00806 -0.01723 O41 6 0.960961 0.360368 0.607045 11.00000 0.02095 0.02875 = 0.03972 0.00061 0.00871 0.00141 O42 6 0.392196 0.158897 0.840873 11.00000 0.11004 0.05239 = 0.05627 -0.00488 0.01636 -0.01168 O43 6 0.716401 0.346658 0.558875 11.00000 0.02052 0.02239 = 0.02130 -0.00027 0.00884 0.00160 O44 6 0.088323 0.133663 0.835282 11.00000 0.12391 0.08229 = 0.08354 -0.00065 0.00415 -0.03134 O45 6 0.911499 0.406894 0.513587 11.00000 0.02915 0.02056 = 0.03504 -0.00310 0.01873 -0.00231 O46 6 0.262283 0.224473 0.812250 11.00000 0.11043 0.05438 = 0.05080 -0.00028 0.00935 -0.02807 O47 6 0.325981 0.539413 0.533393 11.00000 0.03022 0.02674 = 0.03516 0.01105 0.00298 -0.00635 O48 6 0.393413 0.178594 0.777544 11.00000 0.11744 0.06226 = 0.05777 -0.00667 0.01123 -0.01693 O49 6 0.080437 0.419009 0.593387 11.00000 0.01592 0.01873 = 0.03086 0.00309 0.00070 0.00326 O50 6 0.415974 0.289458 0.743585 11.00000 0.10572 0.05987 = 0.04599 -0.00448 0.01940 -0.01742 O51 6 0.859718 0.311524 0.547754 11.00000 0.02346 0.01867 = 0.03418 -0.00153 0.01181 0.00304 O52 6 0.283530 0.373765 0.751080 11.00000 0.10144 0.05596 = 0.03228 -0.00397 0.00608 -0.03052 O53 6 0.319068 0.393505 0.647755 11.00000 0.02448 0.02534 = 0.01865 -0.00228 -0.00027 0.00138 O54 6 0.099145 0.296491 0.723732 11.00000 0.11405 0.09589 = 0.06280 0.00513 -0.01261 -0.02628 O55 6 0.182162 0.232519 0.769210 11.00000 0.11793 0.06756 = 0.05882 0.00255 0.00253 -0.03308 O56 6 0.182350 0.348480 0.568648 11.00000 0.01664 0.01646 = 0.01722 -0.00312 -0.00461 -0.00006 O57 6 0.335630 0.332178 0.590316 11.00000 0.01455 0.01800 = 0.01944 -0.00120 0.00183 -0.00026 O58 6 0.428126 0.407536 0.720894 11.00000 0.08325 0.05735 = 0.03605 -0.01025 0.01483 -0.02149 O59 6 0.172924 0.355764 0.626299 11.00000 0.01939 0.02094 = 0.02295 0.00074 0.00029 -0.00038 O60 6 0.863958 0.067841 0.769084 11.00000 0.10271 0.06820 = 0.06711 -0.00382 -0.00672 0.00414 O61 6 0.639708 0.497372 0.643787 11.00000 0.03262 0.03484 = 0.02818 0.00238 0.00526 0.00993 O62 6 0.557713 0.016350 0.749666 11.00000 0.08043 0.05472 = 0.05088 0.00671 0.00581 0.01987 O63 6 0.334951 0.418080 0.552264 11.00000 0.01864 0.01404 = 0.01939 -0.00138 -0.00144 -0.00028 O64 6 0.702358 0.047966 0.713840 11.00000 0.07824 0.04111 = 0.03392 0.00278 -0.00657 0.00664 O65 6 0.791197 0.119845 0.693118 11.00000 0.07788 0.04881 = 0.04576 0.00146 -0.01685 -0.00441 O66 6 0.228267 0.442803 0.596819 11.00000 0.01581 0.01829 = 0.02191 -0.00059 -0.00032 0.00287 O67 6 0.197403 0.456782 0.535421 11.00000 0.02149 0.01539 = 0.02619 -0.00062 0.00008 0.00332 PART 1 O68 6 0.895698 0.165902 0.643719 10.50000 0.05020 0.04403 = 0.05065 0.00482 -0.00572 -0.00530 PART 0 O69 6 0.290157 0.398002 0.489941 11.00000 0.02927 0.02731 = 0.02354 0.00063 0.00020 -0.00299 O70 6 0.717912 0.068054 0.618193 11.00000 0.04843 0.02679 = 0.03168 0.00085 -0.00714 -0.00364 O71 6 0.185484 0.217317 0.556513 11.00000 0.02121 0.02383 = 0.03388 0.00012 -0.00270 -0.00597 O72 6 0.576641 0.128122 0.642954 11.00000 0.06215 0.04006 = 0.03699 0.00662 -0.00349 0.00746 O73 6 0.458726 0.352643 0.557956 11.00000 0.01961 0.02357 = 0.02360 -0.00792 0.00626 -0.00132 O74 6 0.568480 0.124341 0.709069 11.00000 0.08164 0.04826 = 0.04048 0.00513 -0.00167 0.00415 O75 6 0.808772 0.068522 0.577281 11.00000 0.03732 0.02806 = 0.04488 0.00455 0.00064 0.00146 O76 6 0.622927 0.278955 0.658042 11.00000 0.03616 0.04034 = 0.02580 0.00997 0.00644 -0.00101 O77 6 0.244291 0.254214 0.611410 11.00000 0.02169 0.01631 = 0.01992 0.00223 0.00305 0.00027 PART 1 O78 6 0.958332 0.007397 0.582792 10.50000 0.03418 0.03782 = 0.05657 -0.00036 0.00069 0.00588 PART 0 O79 6 0.251208 0.505963 0.652172 11.00000 0.02683 0.02713 = 0.02643 -0.00835 0.00078 0.00306 O80 6 0.737258 -0.079820 0.554504 11.00000 0.04239 0.02663 = 0.04767 0.00105 0.01131 -0.00049 O81 6 0.860916 0.547703 0.559284 11.00000 0.03312 0.01972 = 0.04128 -0.00284 0.01083 -0.00003 O82 6 0.602000 -0.006388 0.538625 11.00000 0.03048 0.02767 = 0.03516 -0.00398 0.00116 -0.00006 O83 6 0.626649 0.347180 0.605434 11.00000 0.02219 0.02206 = 0.01680 0.00121 0.00455 -0.00167 O84 6 0.591740 0.096894 0.579201 11.00000 0.03464 0.02932 = 0.03026 0.00227 0.00077 0.00420 O85 6 0.828518 -0.150455 0.533048 11.00000 0.04063 0.03443 = 0.05834 -0.00289 0.01528 0.00099 O86 6 0.697887 0.553976 0.560695 11.00000 0.03236 0.02233 = 0.04037 -0.00166 0.01063 0.00700 PART 1 O87 6 0.907890 -0.268883 0.538872 10.50000 0.04522 0.03233 = 0.05548 -0.00763 0.01773 0.00444 PART 0 O88 6 0.735827 -0.254169 0.588902 11.00000 0.05257 0.02790 = 0.05654 -0.00564 0.01749 0.00460 O89 6 0.609867 -0.240399 0.547442 11.00000 0.04627 0.03393 = 0.07465 0.00038 0.01284 -0.00682 O90 6 0.613042 -0.124879 0.516105 11.00000 0.03973 0.03661 = 0.06214 -0.00761 0.00924 -0.00440 O91 6 0.829392 -0.318851 0.613213 11.00000 0.06057 0.04155 = 0.06013 -0.00658 0.01408 0.01107 O92 6 0.092201 0.120309 0.660331 11.00000 0.04981 0.07071 = 0.07117 -0.00464 0.00627 0.00817 O93 6 0.276580 0.044853 0.687670 11.00000 0.03859 0.03591 = 0.03977 0.00310 0.00252 0.00538 O94 6 0.403984 0.117405 0.665686 11.00000 0.05104 0.04797 = 0.04571 0.00291 -0.00167 -0.00872 O95 6 0.417176 0.120329 0.599919 11.00000 0.04375 0.04063 = 0.04755 0.00808 0.00047 -0.00397 O96 6 0.198644 0.090636 0.611206 11.00000 0.03627 0.03836 = 0.04738 0.00859 0.00218 0.00354 O97 6 0.301489 0.030961 0.589021 11.00000 0.03457 0.03176 = 0.05120 0.00535 -0.00315 -0.00117 O98 6 0.231035 -0.065157 0.525586 11.00000 0.03548 0.03554 = 0.06678 0.00636 -0.00850 -0.00411 O99 6 0.441677 0.025461 0.552340 11.00000 0.03459 0.03204 = 0.05239 0.00117 -0.00138 -0.00995 O100 6 0.450816 -0.079132 0.513369 11.00000 0.03211 0.03119 = 0.05078 0.00301 0.00980 0.00154 O101 6 0.611869 -0.337191 0.592102 11.00000 0.06380 0.03273 = 0.06131 -0.00046 0.01563 -0.00464 O102 6 0.770955 0.356063 0.497439 11.00000 0.03980 0.02592 = 0.03132 -0.00393 0.00670 -0.00034 O103 6 0.414013 0.497395 0.650338 11.00000 0.01833 0.02806 = 0.02512 -0.00925 -0.00293 -0.00047 O104 6 0.713431 0.387474 0.653830 11.00000 0.02656 0.03110 = 0.02228 -0.00125 0.00109 0.00184 O105 6 0.215828 0.448149 0.726268 11.00000 0.08800 0.05646 = 0.03157 -0.00023 -0.00904 -0.02164 O5W 6 0.508646 0.149862 0.532852 11.00000 0.03460 0.03645 = 0.03216 0.00298 -0.00335 -0.00061 O3W 6 0.416293 0.274599 0.495438 11.00000 0.03235 0.04557 = 0.03628 -0.00596 0.00073 -0.00446 O2W 6 0.483399 0.398586 0.497700 11.00000 0.05963 0.06153 = 0.05169 0.00087 0.00375 -0.00532 P1 7 0.658415 0.384040 0.579316 11.00000 0.01149 0.02316 = 0.01649 0.00155 0.00356 -0.00215 P2 7 0.875253 0.386713 0.606111 11.00000 0.01092 0.02394 = 0.02457 -0.00449 0.00113 -0.00128 P3 7 0.166014 0.391170 0.596477 11.00000 0.01089 0.01392 = 0.01986 -0.00028 0.00117 -0.00095 P4 7 0.387420 0.382359 0.575433 11.00000 0.01007 0.01695 = 0.01545 -0.00344 -0.00098 -0.00195 CS6 3 0.056224 0.238862 0.623468 10.25000 0.04544 0.06935 = 0.13822 0.02990 0.00084 -0.00897 CS7 3 0.104267 0.213782 0.493477 10.25000 0.06823 0.07699 = 0.07438 -0.01234 0.00037 0.00116 NA2 5 0.481895 0.250610 0.544354 11.00000 0.03633 0.04101 = 0.03530 -0.00205 0.00074 -0.00251 PART 2 NA3 5 0.487851 0.202037 0.643510 10.50000 0.02815 0.03062 = 0.02433 0.00460 0.00317 0.01313 PART 0 O1W 6 0.527077 0.370023 0.427510 10.50000 0.05809 0.05194 = 0.03681 0.00237 0.02127 0.00878 PART 1 O106 6 0.904634 0.174440 0.861161 10.50000 0.07536 0.06330 = 0.05316 0.01312 0.01374 0.00408 PART 0 PART 2 O107 6 0.931264 0.092041 0.671775 10.50000 0.07177 0.05471 = 0.05488 0.00127 -0.00664 -0.00104 O108 6 0.961221 -0.175447 0.559268 10.50000 0.06141 0.05156 = 0.07272 -0.00681 0.01213 0.00420 O109 6 0.931621 0.017763 0.551761 10.50000 0.05308 0.04522 = 0.06666 0.00317 0.00704 0.01413 O110 6 0.898779 0.267911 0.940680 10.50000 0.06664 0.05445 = 0.06729 -0.00238 -0.00066 0.00238 PART 0 C72 1 0.141132 -0.004327 0.550703 11.00000 0.04867 0.04839 = 0.08009 -0.00063 -0.00342 -0.01043 PART 2 O111 6 0.089292 -0.056344 0.557775 10.50000 0.05292 0.05513 = 0.07909 0.00089 -0.00130 -0.00677 PART 0 PART 1 O112 6 0.146075 0.039590 0.524274 10.50000 0.04598 0.04353 = 0.07496 0.00416 -0.00648 -0.00702 PART 0 O4W 6 0.485463 0.224223 0.696160 11.00000 0.07827 0.05433 = 0.04295 0.00452 -0.00113 -0.00084 HKLF 4 REM 1_a.res in P2(1)2(1)2(1) REM R1 = 0.0465 for 27525 Fo > 4sig(Fo) and 0.0469 for all 27824 data REM 1919 parameters refined using 5397 restraints END WGHT 0.0826 96.1648 REM Highest difference peak 2.524, deepest hole -1.636, 1-sigma level 0.165 Q1 1 0.5035 0.1050 0.7629 11.00000 0.05 2.52 Q2 1 0.1167 0.1379 0.5220 11.00000 0.05 2.26 Q3 1 0.0571 0.1942 0.5268 11.00000 0.05 2.04 Q4 1 0.0978 0.1948 0.6153 11.00000 0.05 1.96 Q5 1 0.1064 0.2365 0.4799 11.00000 0.05 1.78 Q6 1 0.1030 0.1827 0.5005 11.00000 0.05 1.67 Q7 1 0.1220 0.0234 0.4907 11.00000 0.05 1.26 Q8 1 -0.0356 0.2649 0.6456 11.00000 0.05 1.20 Q9 1 0.5014 0.3262 0.6265 11.00000 0.05 1.20 Q10 1 0.1462 -0.0158 0.5683 11.00000 0.05 1.19 Q11 1 0.0281 0.5167 0.5778 11.00000 0.05 0.96 Q12 1 0.4829 0.3711 0.4197 11.00000 0.05 0.85 Q13 1 0.1215 0.0376 0.5467 11.00000 0.05 0.84 Q14 1 0.5517 0.3766 0.4174 11.00000 0.05 0.81 Q15 1 0.4445 0.3803 0.4196 11.00000 0.05 0.81 Q16 1 0.9157 0.2060 0.8678 11.00000 0.05 0.78 Q17 1 0.4890 -0.0013 0.7615 11.00000 0.05 0.77 Q18 1 0.8424 0.1200 0.6861 11.00000 0.05 0.75 Q19 1 0.6002 0.0451 0.7604 11.00000 0.05 0.75 Q20 1 0.0322 0.2758 0.6441 11.00000 0.05 0.71 ; _shelx_res_checksum 97204 _shelx_fab_file ; -19 -6 -1 -3.7574 -1.3807 -19 -5 -6 5.4004 7.2512 -19 -5 -5 -3.1449 -4.1480 -19 -5 -4 -3.5046 2.8323 -19 -5 -3 -4.5071 3.6969 -19 -5 -2 0.6362 1.7737 -19 -5 -1 5.4195 15.1109 -19 -4 -8 -3.5430 -2.4861 -19 -4 -7 -3.5754 -2.6608 -19 -4 -6 1.9654 -1.0664 -19 -4 -5 -5.3203 3.6644 -19 -4 -4 -3.6442 -2.1885 -19 -4 -3 5.4426 1.3612 -19 -4 -2 -6.6028 -0.8677 -19 -4 -1 -0.0948 -10.8413 -19 -3 -10 6.3321 -9.6840 -19 -3 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20 -0.9434 2.7560 17 2 21 1.1593 2.7873 17 2 22 -13.6815 -2.3400 17 2 23 0.6751 2.5465 17 2 24 7.9227 -1.9327 17 3 0 0.7862 -5.2314 17 3 1 9.6583 -5.9372 17 3 2 -0.6882 -7.3218 17 3 3 -14.1895 -7.9576 17 3 4 2.6111 2.6288 17 3 5 10.7496 4.1710 17 3 6 0.0830 3.1144 17 3 7 2.1460 1.5097 17 3 8 -4.7928 2.7539 17 3 9 -5.2185 -4.7472 17 3 10 3.9431 0.6494 17 3 11 2.8343 4.8599 17 3 12 -0.9737 -1.0154 17 3 13 -3.4467 -7.8474 17 3 14 0.5467 -1.0742 17 3 15 1.3926 5.8217 17 3 16 5.7733 -0.2786 17 3 17 4.3244 7.8766 17 3 18 -3.8985 1.0885 17 3 19 -0.9240 -12.3514 17 3 20 0.5335 -0.5227 17 3 21 1.5262 3.2375 17 3 22 0.1770 -4.3329 17 3 23 3.6827 1.3521 17 3 24 -5.9973 0.5351 17 4 0 1.4209 0.4355 17 4 1 1.5070 2.7729 17 4 2 7.6125 -0.9534 17 4 3 0.2958 -0.9877 17 4 4 -6.6431 1.1837 17 4 5 -2.7450 2.3010 17 4 6 -2.5032 7.8508 17 4 7 -6.6397 -3.9971 17 4 8 0.0717 0.0576 17 4 9 -2.8127 -5.4931 17 4 10 -6.9004 -8.7221 17 4 11 2.8168 5.5331 17 4 12 0.0357 2.2286 17 4 13 -8.4985 -0.0633 17 4 14 -9.8753 4.8612 17 4 15 4.1563 -1.3826 17 4 16 -0.9001 -5.5190 17 4 17 -1.6788 4.2936 17 4 18 -5.1262 2.4264 17 4 19 -3.0767 3.3465 17 4 20 2.8751 2.7618 17 4 21 6.0035 -5.0076 17 4 22 -4.1843 -0.5805 17 4 23 0.2598 4.3051 17 4 24 -6.1467 2.2858 17 5 0 -1.7243 -7.3530 17 5 1 3.2311 -9.2747 17 5 2 -9.8610 -0.5587 17 5 3 5.6824 0.9258 17 5 4 7.3319 -0.3925 17 5 5 -12.0017 -1.2323 17 5 6 1.7791 -10.4385 17 5 7 4.9832 -5.3590 17 5 8 -0.4753 5.1263 17 5 9 4.6427 5.3717 17 5 10 0.7099 -5.7522 17 5 11 -1.0508 -17.6316 17 5 12 -4.5023 -7.2313 17 5 13 1.4701 0.4045 17 5 14 3.2147 5.3087 17 5 15 -3.9535 5.0443 17 5 16 -3.1510 -8.4817 17 5 17 3.7738 -9.0546 17 5 18 -7.5553 3.1215 17 5 19 2.9618 3.0696 17 5 20 -0.4867 2.7074 17 5 21 -4.7416 -2.2293 17 5 22 -3.9094 -2.4889 17 5 23 3.8361 -4.8686 17 6 0 2.5426 6.6547 17 6 1 -2.8050 -5.0789 17 6 2 -0.4374 -1.9051 17 6 3 9.3902 -2.8401 17 6 4 8.0440 0.2508 17 6 5 -3.7522 3.5863 17 6 6 -11.5025 4.1058 17 6 7 1.7623 3.2123 17 6 8 2.5520 -7.0653 17 6 9 -3.8988 -12.3177 17 6 10 10.3498 5.9732 17 6 11 0.8113 1.4202 17 6 12 -6.2501 -4.5070 17 6 13 4.9673 3.7064 17 6 14 3.2478 -3.3602 17 6 15 -2.7653 -9.3296 17 6 16 -12.2099 4.9759 17 6 17 1.0852 0.9946 17 6 18 1.7538 -3.8890 17 6 19 -3.9677 -7.6757 17 6 20 2.6983 7.7596 17 6 21 4.3435 -3.7626 17 6 22 -3.4300 -2.1204 17 7 0 0.6404 3.1917 17 7 1 4.1024 5.8454 17 7 2 2.6137 -7.5863 17 7 3 0.2167 -7.4215 17 7 4 -2.7496 1.9497 17 7 5 -3.0148 -0.8440 17 7 6 3.4277 4.9603 17 7 7 -0.4746 6.7013 17 7 8 4.9684 -14.7286 17 7 9 9.4895 -8.3892 17 7 10 -1.3854 1.8224 17 7 11 2.9614 2.7183 17 7 12 4.8637 -1.0706 17 7 13 0.5201 -1.5569 17 7 14 -1.8210 -0.5904 17 7 15 -0.9831 -9.9803 17 7 16 0.6298 -3.8081 17 7 17 1.9161 -1.8434 17 7 18 2.0987 0.6540 17 7 19 -2.3816 -1.5010 17 7 20 -0.8088 -0.7525 17 7 21 0.5226 -0.8939 17 8 0 1.7271 3.9739 17 8 1 1.3488 -0.9471 17 8 2 16.8584 3.9684 17 8 3 2.1423 -0.3628 17 8 4 -7.3068 -3.4954 17 8 5 0.3181 0.1681 17 8 6 -1.7157 -5.2320 17 8 7 0.5434 1.8075 17 8 8 -5.8364 7.0099 17 8 9 4.4212 -1.1941 17 8 10 7.4601 5.6094 17 8 11 0.6873 -2.1760 17 8 12 8.7269 1.1934 17 8 13 -0.2633 3.4123 17 8 14 -4.7665 -3.8158 17 8 15 6.0478 -6.3774 17 8 16 5.1047 -2.4035 17 8 17 -4.6724 -5.3360 17 8 18 1.9810 6.2408 17 8 19 2.3034 1.9254 17 9 0 0.7430 -14.1854 17 9 1 -1.7820 0.7944 17 9 2 0.2351 8.0001 17 9 3 5.5695 9.3332 17 9 4 -1.2571 -0.1940 17 9 5 4.2766 -4.3939 17 9 6 6.2627 -0.5939 17 9 7 -0.0698 -10.4404 17 9 8 -0.1778 1.3881 17 9 9 -2.6379 3.7308 17 9 10 0.0606 -6.0339 17 9 11 2.2722 7.5573 17 9 12 0.8838 6.7445 17 9 13 3.0480 3.9003 17 9 14 8.5219 -2.8120 17 9 15 -0.6211 1.3407 17 9 16 -1.3523 0.9133 17 9 17 3.0660 -7.9386 17 9 18 4.8333 -0.4444 17 10 0 1.6961 4.6081 17 10 1 1.1060 5.8041 17 10 2 4.2005 0.6552 17 10 3 0.4713 -5.0357 17 10 4 -4.0100 3.2157 17 10 5 -2.8949 1.6786 17 10 6 2.4748 0.7699 17 10 7 -3.3847 8.5582 17 10 8 5.7644 -3.3726 17 10 9 5.6150 -7.6110 17 10 10 -6.0576 7.4519 17 10 11 -2.4856 -1.5510 17 10 12 -0.9685 1.2801 17 10 13 -0.1768 9.1296 17 10 14 -6.4221 -4.1974 17 10 15 0.8840 -2.8906 17 10 16 4.5179 6.9894 17 11 0 -0.8765 3.3438 17 11 1 -3.8419 0.2007 17 11 2 4.9921 -4.2348 17 11 3 4.5396 4.6647 17 11 4 -0.7918 2.5100 17 11 5 5.2279 2.1553 17 11 6 -2.8699 -4.1030 17 11 7 0.6878 -0.4710 17 11 8 2.0782 -5.7020 17 11 9 -4.9978 -2.8052 17 11 10 4.1762 1.9747 17 11 11 5.1352 2.5877 17 11 12 -0.9215 1.5954 17 11 13 -4.5055 -0.5083 17 12 0 -0.4343 -12.3642 17 12 1 2.6413 1.7803 17 12 2 2.8226 7.1276 17 12 3 -8.8132 4.0939 17 12 4 -2.8577 5.9861 17 12 5 9.6623 -2.7286 17 12 6 -10.8002 -0.6548 17 12 7 0.8039 -0.2655 17 12 8 9.7592 0.5596 17 12 9 -1.7741 4.2611 17 13 0 -3.0816 -9.3371 17 13 1 -0.5935 4.3073 18 0 0 -11.7563 2.2486 18 0 1 -0.6796 13.2092 18 0 2 -2.6773 1.1385 18 0 3 0.7720 -6.7894 18 0 4 0.8230 -0.5940 18 0 5 -0.0292 14.5812 18 0 6 -1.1332 -0.0296 18 0 7 -0.7789 -8.5551 18 0 8 -0.3232 -1.0213 18 0 9 1.3147 -3.7461 18 0 10 -1.8601 0.7535 18 0 11 -1.2182 12.4010 18 0 12 -1.8471 1.1527 18 0 13 -2.3488 -11.6233 18 0 14 1.4549 -1.4349 18 0 15 1.6415 12.3836 18 0 16 2.4151 -1.9348 18 0 17 1.3734 -1.0189 18 0 18 -3.1726 -0.4161 18 0 19 -1.2378 -5.4090 18 1 0 7.4818 -0.3351 18 1 1 0.7066 -3.2427 18 1 2 -16.6232 -1.1746 18 1 3 -7.1478 -6.8479 18 1 4 3.5148 -2.5678 18 1 5 1.4653 6.1891 18 1 6 7.8223 4.6607 18 1 7 15.3322 -0.0886 18 1 8 -7.7315 5.3686 18 1 9 -7.0305 -3.3115 18 1 10 8.5314 -0.8559 18 1 11 0.1405 1.9130 18 1 12 -1.6700 -0.2637 18 1 13 6.4028 -1.0473 18 1 14 -5.2669 0.6644 18 1 15 -0.4048 2.0133 18 1 16 1.0129 -0.6989 18 1 17 5.1206 -1.9494 18 1 18 -0.1282 0.3655 18 1 19 1.9567 4.2621 18 2 0 6.5803 2.5543 18 2 1 3.7316 -3.0789 18 2 2 -6.0759 -3.9290 18 2 3 1.0165 3.9726 18 2 4 -1.4093 -6.3574 18 2 5 -1.8080 3.0914 18 2 6 4.6051 13.4710 18 2 7 -5.1913 3.4988 18 2 8 -8.0393 -2.7315 18 2 9 -2.8803 -2.4849 18 2 10 2.6336 -2.0664 18 2 11 -1.0958 2.9606 18 2 12 2.4858 -1.0400 18 2 13 -2.8520 6.0414 18 2 14 -5.5751 2.6627 18 2 15 5.0389 -9.7122 18 2 16 2.2991 1.2953 18 2 17 -2.6378 5.0039 18 2 18 -1.4741 -3.9758 18 2 19 1.0051 2.8793 18 3 0 -7.7921 0.2560 18 3 1 1.9453 -3.9774 18 3 2 2.2510 -4.0661 18 3 3 0.2969 -1.5098 18 3 4 0.2578 5.9269 18 3 5 -1.2936 -0.5341 18 3 6 -6.4837 -2.6899 18 3 7 2.4963 2.6414 18 3 8 11.1407 -4.8816 18 3 9 0.5734 -3.4764 18 3 10 -5.1215 -2.0648 18 3 11 6.4668 0.1623 18 3 12 -1.5801 1.1381 18 3 13 0.6895 5.4687 18 3 14 0.8676 -0.3915 18 3 15 -3.2542 -5.8180 18 3 16 -1.3482 -2.2747 18 3 17 14.0543 -2.2521 18 3 18 8.1900 2.0367 18 4 0 -2.0622 2.8486 18 4 1 -5.7947 -3.6906 18 4 2 4.8358 -0.7945 18 4 3 -0.5825 -2.6007 18 4 4 -2.2795 -5.6943 18 4 5 1.7416 11.6481 18 4 6 -2.4452 5.4597 18 4 7 -0.9001 -3.3537 18 4 8 2.9187 0.6014 18 4 9 4.5743 4.7029 18 4 10 -5.2767 1.7588 18 4 11 -0.4912 1.4878 18 4 12 -0.7467 -1.0989 18 4 13 -4.4932 -6.9641 18 4 14 1.8303 -0.2576 18 4 15 8.6495 7.6481 18 4 16 -0.6302 7.2635 18 4 17 1.2098 -1.5523 18 4 18 -1.1508 2.9135 18 5 0 13.4433 -1.9984 18 5 1 -2.5042 -1.5110 18 5 2 0.6612 -4.4924 18 5 3 4.7403 2.0207 18 5 4 -3.8467 -3.0771 18 5 5 5.7312 -0.3313 18 5 6 -0.4341 8.7662 18 5 7 -6.8917 -0.3790 18 5 8 -3.1742 -1.0012 18 5 9 6.3503 -0.5872 18 5 10 8.2847 -4.9982 18 5 11 3.0797 -2.9342 18 5 12 -6.2496 5.6116 18 5 13 1.3745 1.4522 18 5 14 1.8508 -1.0929 18 5 15 1.5815 -0.9064 18 5 16 3.2222 3.3184 18 5 17 -5.8078 -1.4472 18 6 0 -0.3913 1.5255 18 6 1 3.6450 5.1253 18 6 2 -1.2369 12.0104 18 6 3 2.6237 6.5892 18 6 4 -0.4168 -11.8579 18 6 5 -3.6625 -6.5875 18 6 6 -1.8553 13.5866 18 6 7 1.9120 8.0997 18 6 8 -2.9894 0.5449 18 6 9 -2.5931 4.1793 18 6 10 1.5944 -7.1095 18 6 11 2.9575 -7.1273 18 6 12 0.4972 16.1321 18 6 13 3.4406 8.5113 18 6 14 0.7533 -10.1480 18 6 15 -5.4009 -4.3223 18 6 16 -1.2857 4.9816 18 7 0 -12.7894 -2.6365 18 7 1 3.0604 -2.9907 18 7 2 5.3294 2.0879 18 7 3 -1.7649 1.2807 18 7 4 -2.8916 -2.7152 18 7 5 0.4706 0.9791 18 7 6 -7.4437 7.0498 18 7 7 -4.7580 -1.4763 18 7 8 5.5339 1.6367 18 7 9 -0.0095 -6.0267 18 7 10 -2.6443 -6.0842 18 7 11 6.9056 6.3557 18 7 12 0.9379 13.7592 18 7 13 -0.5440 -0.1766 18 7 14 0.9053 -0.0819 18 8 0 -0.1585 1.3515 18 8 1 6.2767 4.2959 18 8 2 -1.9088 2.0495 18 8 3 0.8455 -6.1684 18 8 4 -0.7194 2.9350 18 8 5 -7.6784 4.4199 18 8 6 -3.5311 -1.4995 18 8 7 -1.0851 -0.8922 18 8 8 -1.8798 -3.5777 18 8 9 -1.3427 3.3092 18 8 10 2.8013 6.6647 18 8 11 -5.2624 2.8739 18 8 12 -0.3986 8.4912 18 9 0 0.4706 -0.7833 18 9 1 -8.9321 -4.5612 18 9 2 -2.7837 4.5370 18 9 3 2.1245 0.4719 18 9 4 2.2429 -3.5731 18 9 5 -0.5972 1.5355 18 9 6 -3.7838 -1.3651 18 9 7 -3.2671 -9.7855 18 9 8 -3.8050 1.8664 18 9 9 2.3221 2.3364 18 10 0 5.8782 0.8911 18 10 1 3.4349 2.9420 18 10 2 -1.7613 0.8947 18 10 3 1.4727 -2.2751 18 10 4 -2.8322 -0.3644 19 0 1 -0.7574 -0.8977 19 0 2 8.5795 -1.5085 19 0 3 -0.2415 -7.2255 19 0 4 -4.2591 -0.0438 19 0 5 -0.0991 0.4296 19 0 6 6.9219 -0.1511 19 0 7 1.2956 5.0500 19 0 8 -3.4798 -1.0738 19 0 9 1.7316 -0.4086 19 0 10 -12.3275 1.4246 19 0 11 0.3680 2.0279 19 1 0 2.1358 -5.7116 19 1 1 0.2726 2.6013 19 1 2 8.2991 -1.6283 19 1 3 2.1942 8.7366 19 1 4 -5.4530 0.3522 19 1 5 2.2143 -2.2911 19 1 6 3.8493 3.0559 19 1 7 2.5401 -3.0162 19 1 8 -0.9332 -9.9094 19 1 9 0.4927 0.2420 19 1 10 -3.4948 -6.5189 19 1 11 1.2962 -0.1034 19 2 0 0.4225 -4.0132 19 2 1 4.5488 -9.8960 19 2 2 -20.8347 0.0832 19 2 3 -7.4785 2.0553 19 2 4 9.0705 4.6085 19 2 5 -0.5890 4.2090 19 2 6 0.0865 0.3769 19 2 7 4.1930 -3.2841 19 2 8 -1.1674 3.0688 19 2 9 7.6055 4.7846 19 2 10 -2.2155 -2.0933 19 2 11 12.6252 -5.7526 19 3 0 0.4793 9.1509 19 3 1 5.9241 -6.4771 19 3 2 4.6296 -10.2407 19 3 3 -5.9683 -3.3924 19 3 4 2.6037 -4.2856 19 3 5 1.0460 5.4995 19 3 6 -7.8804 6.6980 19 3 7 2.4673 2.4813 19 3 8 0.3885 -2.3018 19 3 9 -1.0983 -7.9472 19 3 10 6.3321 9.6840 19 4 0 0.7197 0.2082 19 4 1 -0.0948 10.8413 19 4 2 -6.6028 0.8677 19 4 3 5.4426 -1.3612 19 4 4 -3.6442 2.1885 19 4 5 -5.3203 -3.6644 19 4 6 1.9654 1.0664 19 4 7 -3.5754 2.6608 19 4 8 -3.5430 2.4861 19 5 0 -0.7276 -0.7830 19 5 1 5.4195 -15.1109 19 5 2 0.6362 -1.7737 19 5 3 -4.5071 -3.6969 19 5 4 -3.5046 -2.8323 19 5 5 -3.1449 4.1480 19 5 6 5.4004 -7.2512 19 6 0 2.1591 6.0737 19 6 1 -3.7574 1.3807 0 0 0 0.0 0.0 ; _shelx_fab_checksum 33404 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6940(8) 0.4051(6) 0.9799(3) 0.037(2) Uani 1 1 d . U . . . H1 H 0.696389 0.384784 1.000468 0.044 Uiso 1 1 calc R . . . . C2 C 0.8441(11) 0.3034(7) 0.9530(4) 0.055(2) Uani 1 1 d . U . . . C3 C 0.7566(9) 0.2784(6) 0.9436(3) 0.045(2) Uani 1 1 d . U . . . H3 H 0.746196 0.290003 0.921664 0.054 Uiso 1 1 calc R . . . . C4 C 0.6870(9) 0.3003(6) 0.9626(3) 0.0438(19) Uani 1 1 d . U . . . H4 H 0.699075 0.293667 0.984959 0.053 Uiso 1 1 calc R . . . . C5 C 0.6089(9) 0.2709(6) 0.9546(3) 0.040(2) Uani 1 1 d . U . . . H5 H 0.592091 0.284764 0.933576 0.048 Uiso 1 1 calc R . . . . C6 C 0.6204(9) 0.2015(6) 0.9535(3) 0.043(2) Uani 1 1 d . U . . . H6 H 0.630662 0.186645 0.974941 0.052 Uiso 1 1 calc R . . . . C7 C 0.6923(10) 0.1847(6) 0.9333(3) 0.0489(19) Uani 1 1 d . U . . . H7 H 0.699842 0.140244 0.933047 0.059 Uiso 1 1 calc R . . . . C8 C 0.8390(11) 0.1670(7) 0.8801(4) 0.063(2) Uani 1 1 d D U . . . C9 C 0.7651(11) 0.1830(7) 0.8605(3) 0.057(2) Uani 1 1 d D U . . . H9 H 0.766087 0.227087 0.856387 0.069 Uiso 1 1 calc R . . . . C10 C 0.6855(11) 0.1677(7) 0.8769(4) 0.0548(19) Uani 1 1 d . U . . . H10 H 0.688730 0.125294 0.884166 0.066 Uiso 1 1 calc R . . . . C11 C 0.6153(12) 0.1735(7) 0.8572(4) 0.056(2) Uani 1 1 d . U . . . H11 H 0.606901 0.217022 0.852694 0.067 Uiso 1 1 calc R . . . . C12 C 0.6254(11) 0.1401(7) 0.8262(4) 0.058(2) Uani 1 1 d D U . . . H12 H 0.630208 0.096109 0.830163 0.070 Uiso 1 1 calc R . . . . C13 C 0.7043(11) 0.1633(7) 0.8117(4) 0.061(2) Uani 1 1 d D U . . . H13 H 0.713362 0.141088 0.791877 0.073 Uiso 1 1 calc R . . . . C14 C 0.8684(14) 0.2415(8) 0.7792(4) 0.070(3) Uani 1 1 d . U . . . H14A H 0.865670 0.223431 0.800112 0.084 Uiso 1 1 calc R . . . . H14B H 0.917514 0.267160 0.778298 0.084 Uiso 1 1 calc R . . . . C15 C 0.7952(12) 0.2782(7) 0.7739(4) 0.060(2) Uani 1 1 d . U . . . H15 H 0.793301 0.310229 0.790022 0.072 Uiso 1 1 calc R . . . . C16 C 0.7121(12) 0.2439(7) 0.7743(3) 0.058(2) Uani 1 1 d . U . . . H16 H 0.717564 0.207958 0.760736 0.069 Uiso 1 1 calc R . . . . C17 C 0.6444(12) 0.2781(7) 0.7635(3) 0.056(2) Uani 1 1 d . U . . . H17 H 0.633690 0.309968 0.779239 0.067 Uiso 1 1 calc R . . . . C18 C 0.6614(12) 0.3100(7) 0.7323(3) 0.058(2) Uani 1 1 d . U . . . H18 H 0.671140 0.277978 0.716574 0.070 Uiso 1 1 calc R . . . . C19 C 0.7379(12) 0.3439(7) 0.7352(3) 0.055(2) Uani 1 1 d . U . . . H19 H 0.750041 0.363452 0.714954 0.066 Uiso 1 1 calc R . . . . C20 C 0.8972(11) 0.4448(7) 0.7637(4) 0.057(2) Uani 1 1 d . U . . . H20A H 0.936734 0.455249 0.780075 0.068 Uiso 1 1 calc R . . . . H20B H 0.895429 0.400628 0.761913 0.068 Uiso 1 1 calc R . . . . C21 C 0.8118(10) 0.4683(7) 0.7728(3) 0.050(2) Uani 1 1 d . U . . . H21 H 0.798719 0.453829 0.794115 0.060 Uiso 1 1 calc R . . . . C22 C 0.7460(11) 0.4504(6) 0.7521(3) 0.0499(19) Uani 1 1 d . U . . . H22 H 0.762188 0.456662 0.730046 0.060 Uiso 1 1 calc R . . . . C23 C 0.6676(11) 0.4833(6) 0.7592(3) 0.050(2) Uani 1 1 d . U . . . H23 H 0.649774 0.470700 0.780348 0.060 Uiso 1 1 calc R . . . . C24 C 0.6808(10) 0.5507(6) 0.7601(3) 0.046(2) Uani 1 1 d . U . . . H24 H 0.697669 0.563605 0.738923 0.056 Uiso 1 1 calc R . . . . C25 C 0.7526(10) 0.5633(7) 0.7821(3) 0.049(2) Uani 1 1 d . U . . . H25 H 0.764393 0.607241 0.782334 0.059 Uiso 1 1 calc R . . . . C26 C 0.3241(13) 0.1869(8) 0.8578(4) 0.068(3) Uani 1 1 d . U . . . H26 H 0.339025 0.229764 0.861346 0.082 Uiso 1 1 calc R . . . . C27 C 0.2514(15) 0.1863(9) 0.8385(4) 0.077(3) Uani 1 1 d . U . . . H27 H 0.241046 0.144488 0.831258 0.092 Uiso 1 1 calc R . . . . C28 C 0.1781(13) 0.2081(8) 0.8569(4) 0.075(3) Uani 1 1 d D U . . . H28 H 0.184166 0.252241 0.859885 0.090 Uiso 1 1 calc R . . . . C29 C 0.0962(14) 0.1970(8) 0.8394(5) 0.083(3) Uani 1 1 d D U . . . H29A H 0.049813 0.212639 0.851617 0.099 Uiso 1 1 calc R . . . . H29B H 0.096789 0.217446 0.819114 0.099 Uiso 1 1 calc R . . . . C30 C 0.2478(15) 0.2029(9) 0.7825(4) 0.075(2) Uani 1 1 d . U . . . H30 H 0.234881 0.159204 0.783755 0.090 Uiso 1 1 calc R . . . . C31 C 0.3297(15) 0.2110(9) 0.7651(4) 0.076(2) Uani 1 1 d . U . . . H31 H 0.320999 0.195390 0.743738 0.091 Uiso 1 1 calc R . . . . C32 C 0.3450(14) 0.2762(8) 0.7621(4) 0.071(2) Uani 1 1 d . U . . . H32 H 0.354564 0.292724 0.783270 0.085 Uiso 1 1 calc R . . . . C33 C 0.2750(13) 0.3091(8) 0.7483(4) 0.069(2) Uani 1 1 d . U . . . H33 H 0.269863 0.298147 0.725982 0.082 Uiso 1 1 calc R . . . . C34 C 0.1913(14) 0.2939(8) 0.7657(4) 0.074(3) Uani 1 1 d . U . . . H34 H 0.197032 0.310471 0.787097 0.088 Uiso 1 1 calc R . . . . C35 C 0.1116(15) 0.3204(10) 0.7527(4) 0.080(3) Uani 1 1 d . U . . . H35A H 0.065346 0.310375 0.766397 0.096 Uiso 1 1 calc R . . . . H35B H 0.115967 0.364558 0.751321 0.096 Uiso 1 1 calc R . . . . C36 C 0.3626(13) 0.4460(8) 0.7234(3) 0.061(3) Uani 1 1 d . U . . . H36 H 0.362055 0.473482 0.705159 0.073 Uiso 1 1 calc R . . . . C37 C 0.2809(13) 0.4100(8) 0.7243(3) 0.063(2) Uani 1 1 d . U . . . H37 H 0.275981 0.384377 0.705438 0.076 Uiso 1 1 calc R . . . . C38 C 0.8614(12) 0.0243(8) 0.7474(4) 0.067(3) Uani 1 1 d D U . . . H38A H 0.908810 -0.002326 0.750786 0.081 Uiso 1 1 calc R . . . . H38B H 0.868789 0.043445 0.726970 0.081 Uiso 1 1 calc R . . . . C39 C 0.7873(11) -0.0138(7) 0.7458(4) 0.058(3) Uani 1 1 d D U . . . H39 H 0.791322 -0.040159 0.727198 0.070 Uiso 1 1 calc R . . . . C40 C 0.7058(11) 0.0219(7) 0.7442(3) 0.054(2) Uani 1 1 d . U . . . H40 H 0.705238 0.054087 0.760302 0.065 Uiso 1 1 calc R . . . . C41 C 0.6302(11) -0.0166(7) 0.7471(4) 0.056(3) Uani 1 1 d . U . . . H41 H 0.626497 -0.043909 0.728810 0.067 Uiso 1 1 calc R . . . . C42 C 0.7147(11) 0.1085(7) 0.7098(3) 0.0545(19) Uani 1 1 d . U . . . H42 H 0.717751 0.128148 0.730570 0.065 Uiso 1 1 calc R . . . . C43 C 0.7977(10) 0.0895(7) 0.6639(3) 0.050(2) Uani 1 1 d . U . . . H43 H 0.795848 0.045300 0.667489 0.060 Uiso 1 1 calc R . . . . C44 C 0.8750(11) 0.1047(7) 0.6501(4) 0.053(2) Uani 1 1 d . U . . . C45 C 0.7209(9) 0.1084(6) 0.6437(3) 0.0441(18) Uani 1 1 d . U . . . H45 H 0.727324 0.150426 0.636177 0.053 Uiso 1 1 calc R . . . . C46 C 0.6444(10) 0.1023(6) 0.6611(3) 0.044(2) Uani 1 1 d . U . . . H46 H 0.633264 0.058859 0.664803 0.053 Uiso 1 1 calc R . . . . C47 C 0.6452(11) 0.1351(6) 0.6921(3) 0.050(2) Uani 1 1 d . U . . . H47 H 0.653888 0.178991 0.688883 0.060 Uiso 1 1 calc R . . . . C48 C 0.7350(8) 0.0914(5) 0.5884(3) 0.0351(17) Uani 1 1 d . U . . . H48 H 0.739939 0.135928 0.590068 0.042 Uiso 1 1 calc R . . . . C49 C 0.8951(9) -0.0147(7) 0.5666(4) 0.052(2) Uani 1 1 d . U . . . C50 C 0.8109(8) 0.0045(6) 0.5753(3) 0.0381(19) Uani 1 1 d . U . . . H50 H 0.798433 -0.012080 0.596192 0.046 Uiso 1 1 calc R . . . . C51 C 0.7439(8) -0.0166(5) 0.5529(3) 0.0356(17) Uani 1 1 d . U . . . H51 H 0.757206 -0.003880 0.531315 0.043 Uiso 1 1 calc R . . . . C52 C 0.6620(7) 0.0077(5) 0.5623(3) 0.0325(18) Uani 1 1 d . U . . . H52 H 0.645155 -0.011398 0.582223 0.039 Uiso 1 1 calc R . . . . C53 C 0.6661(7) 0.0770(5) 0.5668(3) 0.0316(18) Uani 1 1 d . U . . . H53 H 0.675831 0.096768 0.546404 0.038 Uiso 1 1 calc R . . . . C54 C 0.7543(8) -0.1161(6) 0.5280(3) 0.0410(18) Uani 1 1 d . U . . . H54 H 0.760100 -0.090372 0.509166 0.049 Uiso 1 1 calc R . . . . C55 C 0.9052(10) -0.2191(7) 0.5599(4) 0.053(2) Uani 1 1 d . U . . . C56 C 0.8268(9) -0.1868(6) 0.5612(4) 0.047(2) Uani 1 1 d . U . . . H56 H 0.824386 -0.160692 0.579967 0.056 Uiso 1 1 calc R . . . . C57 C 0.7539(9) -0.2292(6) 0.5603(4) 0.0467(18) Uani 1 1 d . U . . . H57 H 0.763907 -0.261668 0.544835 0.056 Uiso 1 1 calc R . . . . C58 C 0.6746(9) -0.1961(6) 0.5523(4) 0.045(2) Uani 1 1 d . U . . . H58 H 0.659178 -0.170056 0.570169 0.054 Uiso 1 1 calc R . . . . C59 C 0.6843(8) -0.1576(6) 0.5243(4) 0.043(2) Uani 1 1 d . U . . . H59 H 0.697330 -0.184785 0.506543 0.051 Uiso 1 1 calc R . . . . C60 C 0.7546(10) -0.3138(6) 0.5945(4) 0.051(2) Uani 1 1 d . U . . . H60 H 0.762642 -0.335078 0.574429 0.061 Uiso 1 1 calc R . . . . C61 C 0.6847(9) -0.3416(6) 0.6115(4) 0.047(2) Uani 1 1 d . U . . . H61 H 0.697224 -0.384998 0.614673 0.057 Uiso 1 1 calc R . . . . C62 C 0.1157(9) 0.0612(7) 0.6535(4) 0.050(2) Uani 1 1 d . U . . . H62A H 0.076319 0.043664 0.638696 0.060 Uiso 1 1 calc R . . . . H62B H 0.114108 0.036997 0.672630 0.060 Uiso 1 1 calc R . . . . C63 C 0.1990(8) 0.0583(6) 0.6400(3) 0.042(2) Uani 1 1 d . U . . . H63 H 0.212229 0.015436 0.635569 0.051 Uiso 1 1 calc R . . . . C64 C 0.2672(8) 0.0845(6) 0.6617(3) 0.0397(19) Uani 1 1 d . U . . . H64 H 0.250541 0.125095 0.669174 0.048 Uiso 1 1 calc R . . . . C65 C 0.3487(8) 0.0882(6) 0.6467(3) 0.037(2) Uani 1 1 d . U . . . H65 H 0.368903 0.046561 0.643105 0.045 Uiso 1 1 calc R . . . . C66 C 0.3399(8) 0.1195(6) 0.6152(3) 0.0383(19) Uani 1 1 d . U . . . H66 H 0.323171 0.161944 0.619009 0.046 Uiso 1 1 calc R . . . . C67 C 0.2740(8) 0.0899(6) 0.5954(3) 0.0408(18) Uani 1 1 d . U . . . H67 H 0.268305 0.112374 0.575557 0.049 Uiso 1 1 calc R . . . . C68 C 0.2262(8) -0.0369(6) 0.5559(4) 0.048(2) Uani 1 1 d . U . . . H68 H 0.225270 -0.066317 0.573352 0.057 Uiso 1 1 calc R . . . . C69 C 0.2968(8) 0.0095(6) 0.5585(3) 0.0406(18) Uani 1 1 d . U . . . H69 H 0.287572 0.043453 0.543817 0.049 Uiso 1 1 calc R . . . . C70 C 0.3766(8) -0.0204(5) 0.5517(3) 0.037(2) Uani 1 1 d . U . . . H70 H 0.387884 -0.051525 0.567753 0.044 Uiso 1 1 calc R . . . . C71 C 0.3775(8) -0.0487(5) 0.5201(3) 0.036(2) Uani 1 1 d . U . . . H71 H 0.367336 -0.017419 0.504001 0.044 Uiso 1 1 calc R . . . . Cs1 Cs 0.52106(4) 0.53632(3) 0.58920(2) 0.03286(16) Uani 1 1 d . . . . . Cs2 Cs 0.03011(5) 0.49961(4) 0.53604(2) 0.0436(2) Uani 1 1 d . . . . . Cs3 Cs 0.51573(5) 0.38802(4) 0.66035(2) 0.04137(19) Uani 1 1 d . . . . . Cs4 Cs 0.52411(14) 0.23699(9) 0.59796(5) 0.0594(5) Uani 0.5 1 d . . P A 1 Cs5 Cs 1.02751(13) 0.28159(10) 0.55199(6) 0.0653(6) Uani 0.5 1 d . . P . . Mo1 Mo 0.29161(5) 0.31097(4) 0.64006(2) 0.01853(17) Uani 1 1 d . . . . . Mo2 Mo 0.82097(5) 0.38286(4) 0.52854(2) 0.02032(18) Uani 1 1 d . . . . . Mo3 Mo 0.26666(5) 0.26021(3) 0.56791(2) 0.01622(16) Uani 1 1 d . . . . . Mo4 Mo 0.73721(5) 0.46907(4) 0.64316(2) 0.02349(19) Uani 1 1 d . . . . . Mo5 Mo 0.32788(5) 0.47221(4) 0.63174(2) 0.01739(17) Uani 1 1 d . . . . . Mo6 Mo 0.26471(5) 0.50721(4) 0.56051(2) 0.01881(17) Uani 1 1 d . . . . . Mo7 Mo 0.23261(5) 0.37967(4) 0.52117(2) 0.01651(16) Uani 1 1 d . . . . . Mo8 Mo 0.79226(5) 0.26109(4) 0.57418(2) 0.02109(18) Uani 1 1 d . . . . . Mo9 Mo 0.77749(5) 0.50776(4) 0.56943(2) 0.02247(19) Uani 1 1 d . . . . . Mo10 Mo 0.71211(5) 0.30569(4) 0.64159(2) 0.02341(19) Uani 1 1 d . . . . . Na1 Na 0.3989(5) 0.3693(4) 0.45653(17) 0.074(2) Uani 1 1 d . . . . . O1 O 0.3872(5) 0.2792(3) 0.64519(17) 0.0280(14) Uani 1 1 d . U . . . O2 O 0.6761(6) 0.3626(4) 0.95700(19) 0.0364(16) Uani 1 1 d . U . . . O3 O 0.1431(5) 0.3552(3) 0.50551(17) 0.0266(15) Uani 1 1 d . U . . . O4 O 0.8683(14) 0.2890(10) 0.9812(5) 0.057(3) Uani 0.5 1 d . U P B 1 O5 O 0.7614(7) 0.2126(4) 0.9450(2) 0.0490(17) Uani 1 1 d . U . . . O6 O 0.8680(5) 0.2128(3) 0.5842(2) 0.0342(16) Uani 1 1 d . U . . . O7 O 0.5876(4) 0.4083(3) 0.55913(17) 0.0258(14) Uani 1 1 d . U . . . O8 O 0.6718(7) 0.2057(4) 0.9034(2) 0.0474(16) Uani 1 1 d . U . . . O9 O 0.2421(5) 0.2906(4) 0.67341(17) 0.0315(16) Uani 1 1 d . U . . . O10 O 0.5482(7) 0.1726(4) 0.9416(2) 0.0461(18) Uani 1 1 d . U . . . O11 O 0.8596(4) 0.4258(3) 0.63401(17) 0.0249(14) Uani 1 1 d . U . . . O12 O 0.5466(6) 0.2868(4) 0.9759(2) 0.0465(18) Uani 1 1 d . U . . . O13 O 0.7035(4) 0.4390(3) 0.59257(15) 0.0206(12) Uani 1 1 d . U . . . O14 O 0.8732(15) 0.1120(10) 0.8825(6) 0.067(3) Uani 0.5 1 d D U P C 2 O15 O 0.7737(8) 0.1523(5) 0.8317(3) 0.0633(18) Uani 1 1 d . U . . . O16 O 0.2858(4) 0.3061(3) 0.53166(15) 0.0192(12) Uani 1 1 d . U . . . O17 O 0.3489(4) 0.2141(3) 0.56415(16) 0.0195(13) Uani 1 1 d . U . . . O18 O 0.5617(9) 0.1508(5) 0.8054(3) 0.0663(19) Uani 1 1 d . U . . . O19 O 0.7623(5) 0.4562(3) 0.53393(17) 0.0254(13) Uani 1 1 d . U . . . O20 O 0.5442(8) 0.1513(4) 0.8719(2) 0.0579(19) Uani 1 1 d . U . . . O21 O 0.4170(4) 0.4240(3) 0.60123(15) 0.0168(12) Uani 1 1 d . U . . . O22 O 0.6976(8) 0.2237(4) 0.8048(2) 0.0564(17) Uani 1 1 d . U . . . O23 O 0.7179(5) 0.2493(3) 0.60775(18) 0.0312(14) Uani 1 1 d . U . . . O24 O 0.8748(11) 0.1934(7) 0.7557(4) 0.091(3) Uani 1 1 d . U . . . O25 O 0.8059(8) 0.3070(5) 0.7437(2) 0.0564(18) Uani 1 1 d . U . . . O26 O 0.7859(5) 0.2776(4) 0.66598(19) 0.0355(16) Uani 1 1 d . U . . . O27 O 0.7401(5) 0.2224(3) 0.54741(19) 0.0322(16) Uani 1 1 d . U . . . O28 O 0.5980(8) 0.3438(5) 0.7218(2) 0.0540(17) Uani 1 1 d . U . . . O29 O 0.8148(4) 0.3330(3) 0.60856(17) 0.0231(13) Uani 1 1 d . U . . . O30 O 0.5715(9) 0.2428(5) 0.7610(3) 0.0660(18) Uani 1 1 d . U . . . O31 O 0.7790(5) 0.4962(4) 0.67633(19) 0.0385(17) Uani 1 1 d . U . . . O32 O 0.7257(7) 0.3890(4) 0.7576(2) 0.0496(16) Uani 1 1 d . U . . . O33 O 0.8611(4) 0.4234(3) 0.57659(16) 0.0217(13) Uani 1 1 d . U . . . O34 O 0.9240(8) 0.4699(5) 0.7348(3) 0.062(2) Uani 1 1 d . U . . . O35 O 0.8231(7) 0.5320(4) 0.7738(2) 0.0472(18) Uani 1 1 d . U . . . O36 O 0.1896(5) 0.5587(3) 0.56731(18) 0.0276(15) Uani 1 1 d . U . . . O37 O 0.3322(4) 0.5225(3) 0.59553(16) 0.0202(12) Uani 1 1 d . U . . . O38 O 0.6116(7) 0.5839(5) 0.7683(2) 0.052(2) Uani 1 1 d . U . . . O39 O 0.7875(5) 0.5220(3) 0.61321(17) 0.0268(14) Uani 1 1 d . U . . . O40 O 0.6035(8) 0.4675(5) 0.7381(2) 0.0559(19) Uani 1 1 d . U . . . O41 O 0.9610(5) 0.3604(3) 0.60704(19) 0.0298(15) Uani 1 1 d . U . . . O42 O 0.3922(10) 0.1589(5) 0.8409(3) 0.073(2) Uani 1 1 d . U . . . O43 O 0.7164(4) 0.3467(3) 0.55888(16) 0.0214(13) Uani 1 1 d . U . . . O44 O 0.0883(12) 0.1337(7) 0.8353(4) 0.097(3) Uani 1 1 d D U . . . O45 O 0.9115(5) 0.4069(3) 0.51359(18) 0.0283(15) Uani 1 1 d . U . . . O46 O 0.2623(9) 0.2245(5) 0.8122(3) 0.072(2) Uani 1 1 d . U . . . O47 O 0.3260(5) 0.5394(3) 0.53339(19) 0.0307(15) Uani 1 1 d . U . . . O48 O 0.3934(10) 0.1786(6) 0.7775(3) 0.079(2) Uani 1 1 d . U . . . O49 O 0.0804(4) 0.4190(3) 0.59339(17) 0.0218(14) Uani 1 1 d . U . . . O50 O 0.4160(9) 0.2895(6) 0.7436(3) 0.071(2) Uani 1 1 d . U . . . O51 O 0.8597(4) 0.3115(3) 0.54775(18) 0.0254(13) Uani 1 1 d . U . . . O52 O 0.2835(8) 0.3738(5) 0.7511(2) 0.0632(19) Uani 1 1 d . U . . . O53 O 0.3191(4) 0.3935(3) 0.64775(15) 0.0228(13) Uani 1 1 d . U . . . O54 O 0.0991(11) 0.2965(7) 0.7237(3) 0.091(3) Uani 1 1 d . U . . . O55 O 0.1822(10) 0.2325(6) 0.7692(3) 0.081(2) Uani 1 1 d . U . . . O56 O 0.1823(4) 0.3485(3) 0.56865(15) 0.0168(12) Uani 1 1 d . U . . . O57 O 0.3356(4) 0.3322(3) 0.59032(15) 0.0173(12) Uani 1 1 d . U . . . O58 O 0.4281(8) 0.4075(5) 0.7209(2) 0.0589(19) Uani 1 1 d . U . . . O59 O 0.1729(4) 0.3558(3) 0.62630(16) 0.0211(13) Uani 1 1 d . U . . . O60 O 0.8640(10) 0.0678(6) 0.7691(3) 0.079(2) Uani 1 1 d D U . . . O61 O 0.6397(5) 0.4974(4) 0.64379(18) 0.0319(15) Uani 1 1 d . U . . . O62 O 0.5577(8) 0.0164(5) 0.7497(3) 0.062(2) Uani 1 1 d . U . . . O63 O 0.3350(4) 0.4181(3) 0.55226(15) 0.0174(12) Uani 1 1 d . U . . . O64 O 0.7024(7) 0.0480(4) 0.7138(2) 0.0511(17) Uani 1 1 d . U . . . O65 O 0.7912(8) 0.1198(5) 0.6931(2) 0.0575(17) Uani 1 1 d . U . . . O66 O 0.2283(4) 0.4428(3) 0.59682(15) 0.0187(12) Uani 1 1 d . U . . . O67 O 0.1974(4) 0.4568(3) 0.53542(16) 0.0210(12) Uani 1 1 d . U . . . O68 O 0.8957(13) 0.1659(9) 0.6437(5) 0.048(3) Uani 0.5 1 d . U P D 1 O69 O 0.2902(5) 0.3980(3) 0.48994(17) 0.0267(14) Uani 1 1 d . U . . . O70 O 0.7179(6) 0.0681(4) 0.61819(19) 0.0356(14) Uani 1 1 d . U . . . O71 O 0.1855(4) 0.2173(3) 0.55651(18) 0.0263(15) Uani 1 1 d . U . . . O72 O 0.5766(6) 0.1281(4) 0.6430(2) 0.0464(16) Uani 1 1 d . U . . . O73 O 0.4587(4) 0.3526(3) 0.55796(16) 0.0223(13) Uani 1 1 d . U . . . O74 O 0.5685(8) 0.1243(5) 0.7091(2) 0.0568(18) Uani 1 1 d . U . . . O75 O 0.8088(5) 0.0685(4) 0.5773(2) 0.0368(15) Uani 1 1 d . U . . . O76 O 0.6229(5) 0.2790(4) 0.65804(18) 0.0341(16) Uani 1 1 d . U . . . O77 O 0.2443(4) 0.2542(3) 0.61141(15) 0.0193(12) Uani 1 1 d . U . . . O78 O 0.9583(11) 0.0074(8) 0.5828(5) 0.043(3) Uani 0.5 1 d . U P E 1 O79 O 0.2512(5) 0.5060(3) 0.65217(17) 0.0268(14) Uani 1 1 d . U . . . O80 O 0.7373(6) -0.0798(4) 0.5545(2) 0.0389(15) Uani 1 1 d . U . . . O81 O 0.8609(5) 0.5477(3) 0.5593(2) 0.0314(16) Uani 1 1 d . U . . . O82 O 0.6020(5) -0.0064(4) 0.53863(19) 0.0311(14) Uani 1 1 d . U . . . O83 O 0.6266(4) 0.3472(3) 0.60543(15) 0.0203(13) Uani 1 1 d . U . . . O84 O 0.5917(5) 0.0969(4) 0.57920(18) 0.0314(14) Uani 1 1 d . U . . . O85 O 0.8285(6) -0.1505(4) 0.5330(2) 0.0445(16) Uani 1 1 d . U . . . O86 O 0.6979(5) 0.5540(3) 0.56069(19) 0.0317(16) Uani 1 1 d . U . . . O87 O 0.9079(12) -0.2689(8) 0.5389(5) 0.044(3) Uani 0.5 1 d . U P F 1 O88 O 0.7358(6) -0.2542(4) 0.5889(2) 0.0457(17) Uani 1 1 d . U . . . O89 O 0.6099(6) -0.2404(4) 0.5474(3) 0.0516(19) Uani 1 1 d . U . . . O90 O 0.6130(6) -0.1249(4) 0.5161(2) 0.0462(17) Uani 1 1 d . U . . . O91 O 0.8294(7) -0.3189(5) 0.6132(3) 0.054(2) Uani 1 1 d . U . . . O92 O 0.0922(7) 0.1203(6) 0.6603(3) 0.064(2) Uani 1 1 d . U . . . O93 O 0.2766(5) 0.0449(4) 0.6877(2) 0.0381(16) Uani 1 1 d . U . . . O94 O 0.4040(6) 0.1174(5) 0.6657(2) 0.0482(17) Uani 1 1 d . U . . . O95 O 0.4172(6) 0.1203(4) 0.5999(2) 0.0440(16) Uani 1 1 d . U . . . O96 O 0.1986(6) 0.0906(4) 0.6112(2) 0.0407(15) Uani 1 1 d . U . . . O97 O 0.3015(5) 0.0310(4) 0.5890(2) 0.0392(15) Uani 1 1 d . U . . . O98 O 0.2310(6) -0.0652(4) 0.5256(2) 0.0459(18) Uani 1 1 d . U . . . O99 O 0.4417(5) 0.0255(4) 0.5523(2) 0.0397(16) Uani 1 1 d . U . . . O100 O 0.4508(5) -0.0791(4) 0.5134(2) 0.0380(17) Uani 1 1 d . U . . . O101 O 0.6119(7) -0.3372(4) 0.5921(3) 0.053(2) Uani 1 1 d . U . . . O102 O 0.7710(5) 0.3561(4) 0.49744(18) 0.0323(16) Uani 1 1 d . U . . . O103 O 0.4140(4) 0.4974(3) 0.65034(16) 0.0238(14) Uani 1 1 d . U . . . O104 O 0.7134(5) 0.3875(3) 0.65383(16) 0.0266(13) Uani 1 1 d . U . . . O105 O 0.2158(8) 0.4481(5) 0.7263(2) 0.059(2) Uani 1 1 d . U . . . O5W O 0.5086(5) 0.1499(4) 0.53285(19) 0.0344(16) Uani 1 1 d . U . . . O3W O 0.4163(5) 0.2746(4) 0.4954(2) 0.0381(17) Uani 1 1 d . U . . . O2W O 0.4834(7) 0.3986(5) 0.4977(3) 0.058(2) Uani 1 1 d . U . . . P1 P 0.65842(14) 0.38404(12) 0.57932(5) 0.0170(5) Uani 1 1 d . . . . . P2 P 0.87525(14) 0.38671(12) 0.60611(6) 0.0198(5) Uani 1 1 d . . . . . P3 P 0.16601(14) 0.39117(10) 0.59648(5) 0.0149(4) Uani 1 1 d . . . . . P4 P 0.38742(13) 0.38236(11) 0.57543(5) 0.0142(4) Uani 1 1 d . . . . . Cs6 Cs 0.0562(3) 0.2389(2) 0.62347(17) 0.0843(17) Uani 0.25 1 d . . P A . Cs7 Cs 0.1043(3) 0.2138(2) 0.49348(12) 0.0732(12) Uani 0.25 1 d . U P A . Na2 Na 0.4819(3) 0.2506(2) 0.54435(11) 0.0375(10) Uani 1 1 d . . . . . Na3 Na 0.4879(5) 0.2020(4) 0.64351(19) 0.0277(18) Uani 0.5 1 d . . P A 2 O1W O 0.5271(13) 0.3700(9) 0.4275(4) 0.049(4) Uani 0.5 1 d . U P . . O106 O 0.9046(16) 0.1744(11) 0.8612(5) 0.064(3) Uani 0.5 1 d . U P C 1 O107 O 0.9313(15) 0.0920(10) 0.6718(5) 0.060(3) Uani 0.5 1 d . U P D 2 O108 O 0.9612(15) -0.1754(10) 0.5593(6) 0.062(3) Uani 0.5 1 d . U P F 2 O109 O 0.9316(14) 0.0178(9) 0.5518(5) 0.055(3) Uani 0.5 1 d . U P E 2 O110 O 0.8988(15) 0.2679(10) 0.9407(6) 0.063(3) Uani 0.5 1 d . U P B 2 C72 C 0.1411(10) -0.0043(7) 0.5507(4) 0.059(2) Uani 1 1 d D U . . . O111 O 0.0893(13) -0.0563(9) 0.5578(6) 0.062(3) Uani 0.5 1 d D U P G 2 O112 O 0.1461(13) 0.0396(9) 0.5243(5) 0.055(3) Uani 0.5 1 d D U P G 1 O4W O 0.4855(8) 0.2242(5) 0.6962(2) 0.059(2) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.041(5) 0.034(4) 0.036(4) -0.008(4) -0.007(4) 0.004(4) C2 0.061(5) 0.044(4) 0.060(5) -0.002(4) -0.001(4) 0.008(4) C3 0.055(4) 0.035(4) 0.046(4) -0.002(3) -0.003(4) 0.010(4) C4 0.059(4) 0.033(4) 0.038(4) 0.002(3) -0.001(4) 0.006(3) C5 0.053(4) 0.032(4) 0.034(4) -0.002(4) 0.003(4) 0.008(4) C6 0.061(4) 0.033(4) 0.036(4) 0.005(4) 0.002(4) 0.007(4) C7 0.070(4) 0.034(3) 0.043(4) 0.007(3) 0.004(4) 0.006(3) C8 0.079(5) 0.054(4) 0.055(4) 0.008(4) 0.010(4) 0.010(4) C9 0.082(4) 0.042(4) 0.048(4) 0.007(4) 0.012(4) 0.004(4) C10 0.081(4) 0.039(3) 0.044(3) 0.003(3) 0.011(3) 0.000(3) C11 0.088(5) 0.035(4) 0.045(4) 0.008(4) 0.013(4) -0.003(4) C12 0.093(4) 0.036(4) 0.047(4) 0.004(4) 0.012(4) -0.003(4) C13 0.095(4) 0.042(4) 0.046(4) 0.005(3) 0.014(4) -0.002(4) C14 0.101(5) 0.057(5) 0.053(5) 0.013(5) 0.012(5) 0.000(5) C15 0.093(5) 0.045(4) 0.042(4) 0.012(4) 0.010(4) -0.002(4) C16 0.096(4) 0.040(4) 0.038(4) 0.006(3) 0.010(4) -0.005(4) C17 0.092(4) 0.040(4) 0.036(4) 0.005(4) 0.007(4) -0.011(4) C18 0.094(4) 0.043(4) 0.037(4) 0.004(4) 0.003(4) -0.011(4) C19 0.087(4) 0.043(4) 0.035(3) 0.006(3) 0.007(4) -0.008(4) C20 0.079(5) 0.050(5) 0.041(4) -0.002(4) 0.001(4) -0.004(4) C21 0.072(5) 0.043(4) 0.036(4) -0.001(4) 0.002(4) -0.008(4) C22 0.074(4) 0.039(4) 0.036(4) 0.004(3) 0.002(4) -0.012(4) C23 0.072(4) 0.042(4) 0.037(4) 0.005(4) 0.000(4) -0.013(4) C24 0.069(5) 0.035(4) 0.036(4) 0.008(4) -0.003(4) -0.011(4) C25 0.068(5) 0.039(4) 0.041(4) 0.007(4) 0.002(4) -0.011(4) C26 0.104(6) 0.047(5) 0.055(5) -0.005(5) 0.012(5) -0.023(5) C27 0.112(5) 0.057(5) 0.061(5) 0.002(4) 0.009(5) -0.025(5) C28 0.110(6) 0.053(5) 0.061(5) 0.004(5) 0.004(5) -0.026(5) C29 0.117(6) 0.066(6) 0.065(6) 0.004(5) 0.002(6) -0.029(6) C30 0.111(5) 0.057(4) 0.055(4) -0.002(4) 0.005(4) -0.028(4) C31 0.116(5) 0.059(4) 0.051(4) -0.005(4) 0.008(4) -0.023(4) C32 0.110(5) 0.057(4) 0.047(4) -0.006(4) 0.009(4) -0.024(4) C33 0.106(4) 0.059(4) 0.040(4) -0.006(4) 0.006(4) -0.029(4) C34 0.109(5) 0.062(5) 0.050(5) 0.003(4) 0.000(5) -0.029(5) C35 0.112(6) 0.072(5) 0.056(5) 0.001(5) 0.002(5) -0.028(5) C36 0.098(6) 0.056(5) 0.028(4) -0.009(4) 0.011(5) -0.026(5) C37 0.101(5) 0.056(5) 0.032(4) -0.010(4) 0.006(4) -0.027(5) C38 0.087(5) 0.061(5) 0.054(5) -0.001(5) -0.012(5) 0.004(5) C39 0.079(5) 0.053(5) 0.043(5) 0.002(4) -0.005(5) 0.008(5) C40 0.080(5) 0.049(4) 0.035(4) -0.002(4) -0.009(4) 0.009(4) C41 0.080(6) 0.051(5) 0.037(5) 0.003(4) 0.005(5) 0.013(5) C42 0.077(4) 0.045(4) 0.041(3) -0.001(3) -0.007(4) 0.002(4) C43 0.065(4) 0.042(4) 0.042(4) 0.004(4) -0.010(4) -0.002(4) C44 0.066(5) 0.044(4) 0.049(4) 0.002(4) -0.013(4) -0.004(4) C45 0.061(4) 0.036(3) 0.036(3) 0.003(3) -0.006(3) -0.003(3) C46 0.063(4) 0.035(4) 0.035(4) 0.006(3) -0.003(4) 0.004(4) C47 0.073(4) 0.038(4) 0.039(4) 0.004(4) -0.006(4) 0.005(4) C48 0.041(3) 0.026(3) 0.038(3) 0.004(3) 0.000(3) -0.002(3) C49 0.045(4) 0.043(4) 0.067(4) -0.003(4) 0.004(4) 0.005(4) C50 0.038(4) 0.030(4) 0.046(4) 0.003(3) 0.001(3) 0.002(3) C51 0.035(3) 0.028(3) 0.044(3) 0.002(3) 0.007(3) 0.000(3) C52 0.034(4) 0.026(3) 0.038(4) 0.005(3) 0.001(3) -0.002(3) C53 0.036(4) 0.027(3) 0.032(4) 0.004(3) -0.002(3) 0.000(3) C54 0.040(4) 0.030(3) 0.052(4) -0.005(3) 0.013(3) -0.001(3) C55 0.054(4) 0.040(4) 0.064(5) -0.006(4) 0.015(4) 0.005(4) C56 0.050(4) 0.031(4) 0.059(4) -0.005(4) 0.017(4) 0.002(4) C57 0.049(4) 0.031(3) 0.060(4) -0.009(3) 0.014(3) 0.000(3) C58 0.047(4) 0.027(4) 0.060(4) -0.007(4) 0.015(4) 0.004(4) C59 0.039(4) 0.032(4) 0.057(4) -0.005(4) 0.013(4) 0.001(3) C60 0.058(4) 0.032(4) 0.062(4) -0.006(4) 0.012(4) 0.003(4) C61 0.053(5) 0.026(4) 0.062(5) -0.011(4) 0.013(5) -0.001(4) C62 0.043(5) 0.054(5) 0.053(5) 0.008(5) -0.002(4) -0.001(4) C63 0.035(4) 0.043(4) 0.048(4) 0.006(4) -0.002(4) -0.002(4) C64 0.037(4) 0.037(4) 0.045(4) 0.002(4) 0.000(4) 0.000(4) C65 0.036(4) 0.034(4) 0.041(4) 0.008(4) -0.003(4) -0.001(4) C66 0.033(4) 0.035(4) 0.047(4) 0.012(4) 0.000(4) -0.004(4) C67 0.038(3) 0.036(3) 0.048(4) 0.009(3) -0.002(3) -0.001(3) C68 0.037(4) 0.040(4) 0.066(4) 0.001(4) -0.002(4) -0.003(4) C69 0.032(3) 0.035(3) 0.055(4) 0.005(3) -0.004(3) -0.005(3) C70 0.031(4) 0.028(4) 0.050(4) 0.009(4) -0.002(4) -0.006(4) C71 0.031(4) 0.028(4) 0.050(5) 0.011(4) -0.005(4) -0.007(4) Cs1 0.0262(3) 0.0297(3) 0.0426(4) -0.0004(3) 0.0060(3) -0.0021(3) Cs2 0.0253(3) 0.0539(5) 0.0515(5) 0.0104(4) -0.0046(3) 0.0060(4) Cs3 0.0285(4) 0.0661(5) 0.0296(4) 0.0028(3) 0.0034(3) 0.0127(4) Cs4 0.0670(12) 0.0475(10) 0.0635(12) 0.0009(9) -0.0117(10) -0.0013(9) Cs5 0.0458(10) 0.0664(12) 0.0837(15) -0.0153(11) -0.0029(10) -0.0007(10) Mo1 0.0203(4) 0.0201(4) 0.0152(4) 0.0017(3) 0.0012(3) 0.0033(3) Mo2 0.0264(4) 0.0158(4) 0.0187(4) -0.0012(3) 0.0113(3) -0.0022(3) Mo3 0.0154(4) 0.0131(4) 0.0201(4) 0.0000(3) -0.0008(3) -0.0002(3) Mo4 0.0202(4) 0.0297(4) 0.0206(4) -0.0068(3) 0.0022(3) 0.0040(4) Mo5 0.0152(4) 0.0189(4) 0.0180(4) -0.0051(3) 0.0001(3) 0.0000(3) Mo6 0.0203(4) 0.0137(4) 0.0224(4) 0.0011(3) -0.0033(3) -0.0023(3) Mo7 0.0164(4) 0.0162(4) 0.0170(4) -0.0003(3) -0.0046(3) -0.0003(3) Mo8 0.0231(4) 0.0158(4) 0.0243(4) 0.0000(3) 0.0084(3) -0.0037(3) Mo9 0.0220(4) 0.0166(4) 0.0288(4) -0.0044(3) 0.0117(3) -0.0017(3) Mo10 0.0195(4) 0.0327(5) 0.0180(4) 0.0055(3) 0.0053(3) 0.0010(4) Na1 0.058(4) 0.101(6) 0.064(4) -0.009(4) -0.004(3) 0.021(4) O1 0.032(3) 0.030(3) 0.021(3) 0.001(3) -0.002(3) 0.007(3) O2 0.046(4) 0.031(3) 0.032(3) -0.002(3) -0.011(3) 0.005(3) O3 0.028(3) 0.026(3) 0.026(3) 0.001(3) -0.005(3) 0.002(3) O4 0.059(6) 0.051(6) 0.060(6) 0.004(5) -0.011(5) 0.003(5) O5 0.061(4) 0.036(3) 0.049(3) 0.003(3) -0.003(3) 0.008(3) O6 0.032(3) 0.023(3) 0.048(4) 0.006(3) 0.010(3) -0.003(3) O7 0.023(3) 0.029(3) 0.025(3) 0.004(3) -0.001(3) -0.005(3) O8 0.072(4) 0.031(3) 0.039(3) 0.005(3) 0.009(3) 0.007(3) O9 0.041(4) 0.035(4) 0.018(3) 0.003(3) 0.006(3) 0.002(3) O10 0.066(4) 0.034(3) 0.039(3) -0.001(3) 0.008(3) 0.000(3) O11 0.019(3) 0.026(3) 0.030(3) -0.006(3) 0.002(3) 0.007(3) O12 0.059(4) 0.041(4) 0.040(4) -0.009(3) 0.005(3) 0.004(3) O13 0.021(3) 0.022(3) 0.018(3) -0.002(2) 0.002(2) -0.001(2) O14 0.071(4) 0.066(4) 0.064(4) 0.002(3) 0.003(3) 0.000(3) O15 0.092(4) 0.050(3) 0.049(3) 0.007(3) 0.013(3) 0.004(3) O16 0.021(3) 0.018(3) 0.018(3) 0.000(2) 0.000(2) 0.000(2) O17 0.017(3) 0.018(3) 0.024(3) 0.001(2) 0.000(2) -0.001(2) O18 0.104(4) 0.046(3) 0.049(4) 0.003(3) 0.006(4) -0.012(4) O19 0.028(3) 0.023(3) 0.026(3) 0.001(2) 0.010(3) -0.001(3) O20 0.089(4) 0.040(3) 0.045(4) 0.002(3) 0.009(4) -0.012(4) O21 0.017(3) 0.017(3) 0.016(3) -0.006(2) -0.004(2) 0.001(2) O22 0.093(4) 0.037(3) 0.040(3) 0.005(3) 0.015(3) -0.001(3) O23 0.035(3) 0.027(3) 0.031(3) 0.010(3) 0.007(3) -0.002(3) O24 0.116(6) 0.069(5) 0.086(6) 0.006(5) 0.009(5) 0.004(5) O25 0.088(4) 0.043(3) 0.039(3) 0.009(3) 0.012(3) -0.007(3) O26 0.040(3) 0.035(3) 0.032(3) 0.010(3) 0.000(3) 0.002(3) O27 0.038(4) 0.024(3) 0.035(3) -0.006(3) 0.003(3) -0.008(3) O28 0.080(4) 0.045(3) 0.037(3) 0.002(3) 0.000(3) -0.014(3) O29 0.021(3) 0.022(3) 0.026(3) 0.003(2) 0.004(2) -0.004(2) O30 0.101(4) 0.049(3) 0.048(3) 0.005(3) 0.006(3) -0.015(3) O31 0.037(4) 0.047(4) 0.032(4) -0.010(3) -0.003(3) 0.002(3) O32 0.080(4) 0.037(3) 0.032(3) 0.002(3) 0.003(3) -0.010(3) O33 0.019(3) 0.021(3) 0.025(3) -0.004(2) 0.005(2) 0.000(2) O34 0.072(5) 0.061(5) 0.054(5) -0.006(4) 0.016(4) -0.002(4) O35 0.067(4) 0.037(3) 0.038(3) -0.004(3) 0.008(3) -0.011(3) O36 0.028(3) 0.018(3) 0.037(4) -0.002(3) -0.001(3) 0.005(3) O37 0.019(3) 0.017(3) 0.024(3) -0.002(2) 0.000(2) -0.002(2) O38 0.065(5) 0.045(4) 0.046(4) 0.008(4) -0.011(4) -0.011(4) O39 0.027(3) 0.023(3) 0.030(3) -0.004(3) 0.002(3) -0.005(3) O40 0.080(4) 0.045(4) 0.043(3) 0.004(3) -0.008(3) -0.017(3) O41 0.021(3) 0.029(3) 0.040(4) 0.001(3) 0.009(3) 0.001(3) O42 0.110(5) 0.052(4) 0.056(4) -0.005(4) 0.016(4) -0.012(4) O43 0.021(3) 0.022(3) 0.021(3) 0.000(2) 0.009(2) 0.002(2) O44 0.124(7) 0.082(6) 0.084(6) -0.001(6) 0.004(6) -0.031(6) O45 0.029(3) 0.021(3) 0.035(4) -0.003(3) 0.019(3) -0.002(3) O46 0.110(4) 0.054(4) 0.051(4) 0.000(3) 0.009(4) -0.028(4) O47 0.030(3) 0.027(3) 0.035(3) 0.011(3) 0.003(3) -0.006(3) O48 0.117(4) 0.062(4) 0.058(4) -0.007(4) 0.011(4) -0.017(4) O49 0.016(3) 0.019(3) 0.031(3) 0.003(3) 0.001(3) 0.003(2) O50 0.106(4) 0.060(4) 0.046(4) -0.004(3) 0.019(4) -0.017(4) O51 0.023(3) 0.019(3) 0.034(3) -0.002(3) 0.012(3) 0.003(2) O52 0.101(4) 0.056(4) 0.032(3) -0.004(3) 0.006(3) -0.031(4) O53 0.024(3) 0.025(3) 0.019(3) -0.002(2) 0.000(2) 0.001(2) O54 0.114(7) 0.096(7) 0.063(6) 0.005(6) -0.013(6) -0.026(6) O55 0.118(5) 0.068(4) 0.059(4) 0.003(4) 0.003(4) -0.033(4) O56 0.017(3) 0.016(3) 0.017(3) -0.003(2) -0.005(2) 0.000(2) O57 0.015(3) 0.018(3) 0.019(3) -0.001(2) 0.002(2) 0.000(2) O58 0.083(4) 0.057(4) 0.036(3) -0.010(3) 0.015(3) -0.021(4) O59 0.019(3) 0.021(3) 0.023(3) 0.001(2) 0.000(2) 0.000(2) O60 0.103(5) 0.068(4) 0.067(4) -0.004(4) -0.007(4) 0.004(4) O61 0.033(3) 0.035(3) 0.028(3) 0.002(3) 0.005(3) 0.010(3) O62 0.080(5) 0.055(5) 0.051(4) 0.007(4) 0.006(4) 0.020(4) O63 0.019(3) 0.014(2) 0.019(3) -0.001(2) -0.001(2) 0.000(2) O64 0.078(4) 0.041(3) 0.034(3) 0.003(3) -0.007(3) 0.007(3) O65 0.078(3) 0.049(3) 0.046(3) 0.001(3) -0.017(3) -0.004(3) O66 0.016(3) 0.018(3) 0.022(3) -0.001(2) 0.000(2) 0.003(2) O67 0.021(3) 0.015(3) 0.026(3) -0.001(2) 0.000(2) 0.003(2) O68 0.050(6) 0.044(6) 0.051(6) 0.005(5) -0.006(5) -0.005(5) O69 0.029(3) 0.027(3) 0.024(3) 0.001(3) 0.000(3) -0.003(3) O70 0.048(3) 0.027(3) 0.032(3) 0.001(3) -0.007(3) -0.004(3) O71 0.021(3) 0.024(3) 0.034(3) 0.000(3) -0.003(3) -0.006(3) O72 0.062(3) 0.040(3) 0.037(3) 0.007(3) -0.003(3) 0.007(3) O73 0.020(3) 0.024(3) 0.024(3) -0.008(2) 0.006(2) -0.001(2) O74 0.082(4) 0.048(3) 0.040(3) 0.005(3) -0.002(3) 0.004(3) O75 0.037(3) 0.028(3) 0.045(3) 0.005(3) 0.001(3) 0.001(3) O76 0.036(3) 0.040(3) 0.026(3) 0.010(3) 0.006(3) -0.001(3) O77 0.022(3) 0.016(3) 0.020(3) 0.002(2) 0.003(2) 0.000(2) O78 0.034(5) 0.038(5) 0.057(6) 0.000(5) 0.001(5) 0.006(5) O79 0.027(3) 0.027(3) 0.026(3) -0.008(3) 0.001(3) 0.003(3) O80 0.042(3) 0.027(3) 0.048(3) 0.001(3) 0.011(3) 0.000(3) O81 0.033(4) 0.020(3) 0.041(4) -0.003(3) 0.011(3) 0.000(3) O82 0.030(3) 0.028(3) 0.035(3) -0.004(3) 0.001(3) 0.000(3) O83 0.022(3) 0.022(3) 0.017(3) 0.001(2) 0.005(2) -0.002(2) O84 0.035(3) 0.029(3) 0.030(3) 0.002(3) 0.001(3) 0.004(3) O85 0.041(3) 0.034(3) 0.058(3) -0.003(3) 0.015(3) 0.001(3) O86 0.032(4) 0.022(3) 0.040(4) -0.002(3) 0.011(3) 0.007(3) O87 0.045(5) 0.032(5) 0.055(5) -0.008(5) 0.018(5) 0.004(4) O88 0.053(4) 0.028(3) 0.057(4) -0.006(3) 0.017(3) 0.005(3) O89 0.046(4) 0.034(3) 0.075(4) 0.000(3) 0.013(4) -0.007(3) O90 0.040(3) 0.037(3) 0.062(4) -0.008(3) 0.009(3) -0.004(3) O91 0.061(4) 0.042(4) 0.060(4) -0.007(4) 0.014(4) 0.011(4) O92 0.050(5) 0.071(5) 0.071(5) -0.005(5) 0.006(4) 0.008(4) O93 0.039(4) 0.036(3) 0.040(3) 0.003(3) 0.003(3) 0.005(3) O94 0.051(4) 0.048(3) 0.046(3) 0.003(3) -0.002(3) -0.009(3) O95 0.044(3) 0.041(3) 0.048(3) 0.008(3) 0.000(3) -0.004(3) O96 0.036(3) 0.038(3) 0.047(3) 0.009(3) 0.002(3) 0.004(3) O97 0.035(3) 0.032(3) 0.051(3) 0.005(3) -0.003(3) -0.001(3) O98 0.035(3) 0.036(3) 0.067(4) 0.006(3) -0.009(3) -0.004(3) O99 0.035(3) 0.032(3) 0.052(4) 0.001(3) -0.001(3) -0.010(3) O100 0.032(3) 0.031(3) 0.051(4) 0.003(3) 0.010(3) 0.002(3) O101 0.064(4) 0.033(4) 0.061(4) 0.000(4) 0.016(4) -0.005(4) O102 0.040(4) 0.026(3) 0.031(3) -0.004(3) 0.007(3) 0.000(3) O103 0.018(3) 0.028(3) 0.025(3) -0.009(3) -0.003(3) 0.000(3) O104 0.027(3) 0.031(3) 0.022(3) -0.001(3) 0.001(2) 0.002(3) O105 0.088(5) 0.056(4) 0.032(4) 0.000(3) -0.009(4) -0.022(4) O5W 0.035(4) 0.036(4) 0.032(3) 0.003(3) -0.003(3) -0.001(3) O3W 0.032(4) 0.046(4) 0.036(4) -0.006(3) 0.001(3) -0.004(3) O2W 0.060(5) 0.062(4) 0.052(4) 0.001(4) 0.004(4) -0.005(4) P1 0.0115(11) 0.0232(12) 0.0165(11) 0.0016(10) 0.0036(9) -0.0021(10) P2 0.0109(11) 0.0239(12) 0.0246(12) -0.0045(10) 0.0011(9) -0.0013(10) P3 0.0109(10) 0.0139(11) 0.0199(11) -0.0003(9) 0.0012(9) -0.0009(9) P4 0.0101(10) 0.0170(11) 0.0154(11) -0.0034(9) -0.0010(8) -0.0020(9) Cs6 0.045(2) 0.069(3) 0.138(5) 0.030(3) 0.001(3) -0.009(2) Cs7 0.0682(16) 0.0770(16) 0.0744(16) -0.0123(13) 0.0004(12) 0.0012(12) Na2 0.036(3) 0.041(3) 0.035(2) -0.002(2) 0.001(2) -0.003(2) Na3 0.028(4) 0.031(4) 0.024(4) 0.005(3) 0.003(3) 0.013(4) O1W 0.058(9) 0.052(9) 0.037(8) 0.002(7) 0.021(8) 0.009(8) O106 0.075(6) 0.063(6) 0.053(6) 0.013(6) 0.014(6) 0.004(6) O107 0.072(6) 0.055(6) 0.055(6) 0.001(5) -0.007(5) -0.001(5) O108 0.061(6) 0.052(5) 0.073(6) -0.007(5) 0.012(6) 0.004(5) O109 0.053(6) 0.045(6) 0.067(6) 0.003(6) 0.007(6) 0.014(6) O110 0.067(6) 0.054(6) 0.067(6) -0.002(5) -0.001(6) 0.002(5) C72 0.049(5) 0.048(5) 0.080(5) -0.001(5) -0.003(5) -0.010(4) O111 0.053(6) 0.055(6) 0.079(6) 0.001(6) -0.001(6) -0.007(6) O112 0.046(5) 0.044(5) 0.075(6) 0.004(5) -0.006(5) -0.007(5) O4W 0.078(4) 0.054(4) 0.043(4) 0.005(3) -0.001(4) -0.001(4) 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' Cs Cs -0.3680 2.1192 '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 O2 C1 C71 106.8(10) . 3_656 ? O2 C1 O98 112.4(11) . 3_656 ? O98 C1 C71 110.1(10) 3_656 3_656 ? O4 C2 C3 114.9(17) . . ? O110 C2 C3 107.4(16) . . ? C4 C3 C2 115.8(12) . . ? O5 C3 C2 107.0(11) . . ? O5 C3 C4 110.2(12) . . ? C5 C4 C3 113.0(12) . . ? O2 C4 C3 108.9(11) . . ? O2 C4 C5 106.6(11) . . ? C4 C5 C6 110.0(12) . . ? O12 C5 C4 111.2(11) . . ? O12 C5 C6 110.8(11) . . ? C7 C6 C5 111.0(12) . . ? O10 C6 C5 110.9(11) . . ? O10 C6 C7 108.7(11) . . ? O5 C7 C6 108.3(12) . . ? O5 C7 O8 112.2(12) . . ? O8 C7 C6 105.0(12) . . ? O14 C8 C9 125.9(18) . . ? O106 C8 C9 105.4(16) . . ? C8 C9 C10 111.7(13) . . ? O15 C9 C8 107.1(13) . . ? O15 C9 C10 112.5(14) . . ? C11 C10 C9 113.0(13) . . ? C11 C10 O8 106.9(14) . . ? O8 C10 C9 111.8(13) . . ? C10 C11 C12 112.6(15) . . ? O20 C11 C10 111.4(13) . . ? O20 C11 C12 107.9(13) . . ? C13 C12 C11 106.6(14) . . ? O18 C12 C11 113.3(14) . . ? O18 C12 C13 108.0(13) . . ? O15 C13 C12 111.1(13) . . ? O22 C13 C12 110.5(14) . . ? O22 C13 O15 110.7(14) . . ? C15 C14 O24 110.7(17) . . ? C14 C15 C16 115.8(14) . . ? O25 C15 C14 106.7(14) . . ? O25 C15 C16 109.3(14) . . ? C17 C16 C15 114.4(13) . . ? O22 C16 C15 108.4(14) . . ? O22 C16 C17 110.2(15) . . ? C16 C17 C18 113.0(15) . . ? C16 C17 O30 112.4(13) . . ? O30 C17 C18 109.5(13) . . ? C19 C18 C17 108.3(14) . . ? O28 C18 C17 114.0(15) . . ? O28 C18 C19 113.3(13) . . ? O25 C19 C18 113.0(13) . . ? O32 C19 C18 107.8(14) . . ? O32 C19 O25 110.2(13) . . ? O34 C20 C21 111.5(13) . . ? C22 C21 C20 114.9(13) . . ? O35 C21 C20 103.0(13) . . ? O35 C21 C22 112.6(13) . . ? C21 C22 C23 111.8(12) . . ? O32 C22 C21 109.5(12) . . ? O32 C22 C23 103.5(12) . . ? C22 C23 C24 111.3(13) . . ? O40 C23 C22 111.9(12) . . ? O40 C23 C24 111.3(12) . . ? C23 C24 C25 107.8(12) . . ? O38 C24 C23 114.5(13) . . ? O38 C24 C25 111.5(12) . . ? O35 C25 C24 112.4(12) . . ? O35 C25 O93 111.3(11) . 3_656 ? O93 C25 C24 104.6(11) 3_656 . ? C27 C26 C61 115.5(16) . 3_656 ? C27 C26 O42 109.4(15) . . ? O42 C26 C61 109.7(15) . 3_656 ? C26 C27 C28 110.2(16) . . ? O46 C27 C26 110.3(16) . . ? O46 C27 C28 108.8(18) . . ? C27 C28 C29 112.2(17) . . ? O91 C28 C27 114.0(17) 3_656 . ? O91 C28 C29 107.2(15) 3_656 . ? O44 C29 C28 107.1(17) . . ? O46 C30 C31 105.0(17) . . ? O55 C30 C31 114.5(16) . . ? O55 C30 O46 110.5(18) . . ? C32 C31 C30 107.8(18) . . ? O48 C31 C30 114.0(16) . . ? O48 C31 C32 114.9(19) . . ? C31 C32 C33 112.9(18) . . ? O50 C32 C31 112.8(17) . . ? O50 C32 C33 107.4(14) . . ? C32 C33 C34 111.6(15) . . ? O52 C33 C32 112.4(15) . . ? O52 C33 C34 104.7(15) . . ? C35 C34 C33 118.1(15) . . ? O55 C34 C33 110.7(18) . . ? O55 C34 C35 109.1(17) . . ? O54 C35 C34 108.1(19) . . ? C41 C36 C37 109.1(13) 3_656 . ? O58 C36 C37 110.4(14) . . ? O58 C36 C41 110.2(15) . 3_656 ? O52 C37 C36 106.8(15) . . ? O105 C37 C36 110.5(14) . . ? O105 C37 O52 109.2(14) . . ? O60 C38 C39 118.0(16) . . ? C38 C39 C40 114.3(14) . . ? O105 C39 C38 108.7(14) 3_646 . ? O105 C39 C40 107.4(13) 3_646 . ? C41 C40 C39 114.2(13) . . ? O64 C40 C39 106.3(13) . . ? O64 C40 C41 105.8(13) . . ? C40 C41 C36 108.3(15) . 3_646 ? O62 C41 C36 106.5(13) . 3_646 ? O62 C41 C40 113.8(13) . . ? O64 C42 C47 109.9(14) . . ? O64 C42 O65 110.9(13) . . ? O65 C42 C47 109.3(12) . . ? C44 C43 C45 114.1(12) . . ? O65 C43 C44 108.6(13) . . ? O65 C43 C45 107.4(12) . . ? O68 C44 C43 120.7(16) . . ? O107 C44 C43 105.3(16) . . ? C46 C45 C43 111.9(11) . . ? O70 C45 C43 106.5(11) . . ? O70 C45 C46 108.0(11) . . ? C45 C46 C47 113.4(13) . . ? C45 C46 O72 109.5(11) . . ? O72 C46 C47 106.6(11) . . ? C42 C47 C46 105.5(12) . . ? O74 C47 C42 109.2(12) . . ? O74 C47 C46 110.6(13) . . ? O70 C48 C53 109.7(10) . . ? O75 C48 C53 110.9(10) . . ? O75 C48 O70 110.5(10) . . ? O78 C49 C50 118.5(14) . . ? O109 C49 C50 116.5(16) . . ? C49 C50 C51 114.5(12) . . ? O75 C50 C49 108.9(11) . . ? O75 C50 C51 109.1(10) . . ? C52 C51 C50 110.9(10) . . ? O80 C51 C50 109.2(10) . . ? O80 C51 C52 106.0(10) . . ? C51 C52 C53 110.6(10) . . ? O82 C52 C51 109.6(10) . . ? O82 C52 C53 109.3(9) . . ? C48 C53 C52 108.8(10) . . ? O84 C53 C48 110.3(10) . . ? O84 C53 C52 108.9(9) . . ? O80 C54 C59 106.8(10) . . ? O80 C54 O85 109.8(11) . . ? O85 C54 C59 109.5(10) . . ? O87 C55 C56 115.5(15) . . ? O108 C55 C56 104.0(15) . . ? C55 C56 C57 112.3(11) . . ? O85 C56 C55 102.8(11) . . ? O85 C56 C57 109.6(13) . . ? C56 C57 C58 111.9(11) . . ? O88 C57 C56 113.1(13) . . ? O88 C57 C58 102.3(11) . . ? C59 C58 C57 111.6(11) . . ? O89 C58 C57 108.8(10) . . ? O89 C58 C59 110.4(12) . . ? C54 C59 C58 110.8(13) . . ? O90 C59 C54 109.9(11) . . ? O90 C59 C58 114.1(11) . . ? O88 C60 C61 108.3(12) . . ? O88 C60 O91 110.7(12) . . ? O91 C60 C61 109.8(13) . . ? C26 C61 C60 109.7(14) 3_646 . ? O101 C61 C26 113.9(13) . 3_646 ? O101 C61 C60 108.5(13) . . ? O92 C62 C63 112.1(13) . . ? C62 C63 C64 113.7(12) . . ? O96 C63 C62 108.3(11) . . ? O96 C63 C64 109.5(10) . . ? C65 C64 C63 113.5(11) . . ? O93 C64 C63 108.3(10) . . ? O93 C64 C65 106.1(10) . . ? C64 C65 C66 109.1(10) . . ? O94 C65 C64 110.9(11) . . ? O94 C65 C66 111.9(10) . . ? C67 C66 C65 111.4(10) . . ? O95 C66 C65 109.4(10) . . ? O95 C66 C67 112.0(11) . . ? O96 C67 C66 110.1(11) . . ? O96 C67 O97 112.6(10) . . ? O97 C67 C66 106.6(10) . . ? C69 C68 C72 111.0(11) . . ? O98 C68 C69 108.1(11) . . ? O98 C68 C72 96.8(11) . . ? C70 C69 C68 109.9(11) . . ? O97 C69 C68 109.4(11) . . ? O97 C69 C70 106.7(11) . . ? C69 C70 C71 111.9(11) . . ? O99 C70 C69 108.6(10) . . ? O99 C70 C71 107.5(10) . . ? C70 C71 C1 105.6(10) . 3_646 ? O100 C71 C1 108.9(10) . 3_646 ? O100 C71 C70 113.4(10) . . ? Mo5 Cs1 P1 100.94(4) . . ? O7 Cs1 Mo5 97.75(13) . . ? O7 Cs1 O10 134.7(2) . 3_656 ? O7 Cs1 O13 41.00(16) . . ? O7 Cs1 P1 20.96(13) . . ? O10 Cs1 Mo5 103.41(17) 3_656 . ? O10 Cs1 O13 141.8(2) 3_656 . ? O10 Cs1 P1 148.97(16) 3_656 . ? O13 Cs1 Mo5 114.79(11) . . ? O13 Cs1 P1 22.05(11) . . ? O20 Cs1 Mo5 77.3(2) 3_656 . ? O20 Cs1 O7 171.7(2) 3_656 . ? O20 Cs1 O10 53.5(2) 3_656 3_656 ? O20 Cs1 O13 135.2(2) 3_656 . ? O20 Cs1 O103 67.5(2) 3_656 . ? O20 Cs1 P1 152.8(2) 3_656 . ? O21 Cs1 Mo5 34.69(12) . . ? O21 Cs1 O7 63.12(17) . . ? O21 Cs1 O10 126.2(2) . 3_656 ? O21 Cs1 O13 87.91(16) . . ? O21 Cs1 O20 111.9(2) . 3_656 ? O21 Cs1 O37 49.82(17) . . ? O21 Cs1 O61 89.5(2) . . ? O21 Cs1 O86 132.32(18) . . ? O21 Cs1 O101 166.4(2) . 1_565 ? O21 Cs1 O103 49.70(17) . . ? O21 Cs1 P1 69.33(12) . . ? O37 Cs1 Mo5 28.91(13) . . ? O37 Cs1 O7 105.95(18) . . ? O37 Cs1 O10 78.3(2) . 3_656 ? O37 Cs1 O13 137.73(16) . . ? O37 Cs1 O20 72.9(3) . 3_656 ? O37 Cs1 O61 120.97(19) . . ? O37 Cs1 O86 162.1(2) . . ? O37 Cs1 O101 123.1(2) . 1_565 ? O37 Cs1 O103 51.30(17) . . ? O37 Cs1 P1 118.15(13) . . ? O61 Cs1 Mo5 92.65(15) . . ? O61 Cs1 O7 81.65(19) . . ? O61 Cs1 O10 135.8(2) . 3_656 ? O61 Cs1 O13 46.81(17) . . ? O61 Cs1 O20 91.9(3) . 3_656 ? O61 Cs1 O101 85.8(3) . 1_565 ? O61 Cs1 O103 69.99(19) . . ? O61 Cs1 P1 60.97(15) . . ? O86 Cs1 Mo5 164.22(14) . . ? O86 Cs1 O7 69.82(18) . . ? O86 Cs1 O10 92.3(2) . 3_656 ? O86 Cs1 O13 49.45(18) . . ? O86 Cs1 O20 113.8(3) . 3_656 ? O86 Cs1 O61 76.3(2) . . ? O86 Cs1 O101 58.7(2) . 1_565 ? O86 Cs1 O103 146.3(2) . . ? O86 Cs1 P1 63.94(14) . . ? O101 Cs1 Mo5 132.74(19) 1_565 . ? O101 Cs1 O7 128.5(2) 1_565 . ? O101 Cs1 O10 53.1(3) 1_565 3_656 ? O101 Cs1 O13 98.1(2) 1_565 . ? O101 Cs1 O20 55.6(3) 1_565 3_656 ? O101 Cs1 O103 116.8(2) 1_565 . ? O101 Cs1 P1 118.7(2) 1_565 . ? O103 Cs1 Mo5 25.63(12) . . ? O103 Cs1 O7 105.23(18) . . ? O103 Cs1 O10 111.1(2) . 3_656 ? O103 Cs1 O13 104.17(17) . . ? O103 Cs1 P1 99.10(13) . . ? C71 Cs2 Mo6 145.4(2) 4_456 . ? C71 Cs2 Mo7 127.9(2) 4_456 . ? C71 Cs2 O33 86.5(2) 4_456 1_455 ? C71 Cs2 P3 161.6(2) 4_456 . ? Mo6 Cs2 Mo7 47.489(18) . . ? Mo6 Cs2 P3 49.36(3) . . ? O33 Cs2 Mo6 128.05(12) 1_455 . ? O33 Cs2 Mo7 111.24(11) 1_455 . ? O33 Cs2 P3 80.64(12) 1_455 . ? O36 Cs2 C71 135.3(2) . 4_456 ? O36 Cs2 Mo6 24.58(13) . . ? O36 Cs2 Mo7 72.06(13) . . ? O36 Cs2 O33 126.69(18) . 1_455 ? O36 Cs2 O82 95.6(2) . 4_456 ? O36 Cs2 P3 62.92(13) . . ? O45 Cs2 C71 63.1(3) 1_455 4_456 ? O45 Cs2 Mo6 137.67(15) 1_455 . ? O45 Cs2 Mo7 91.30(14) 1_455 . ? O45 Cs2 O33 49.45(18) 1_455 1_455 ? O45 Cs2 O36 160.5(2) 1_455 . ? O45 Cs2 O49 91.8(2) 1_455 . ? O45 Cs2 O81 76.5(2) 1_455 1_455 ? O45 Cs2 O82 87.06(19) 1_455 4_456 ? O45 Cs2 O100 84.2(2) 1_455 4_456 ? O45 Cs2 P3 98.50(16) 1_455 . ? O49 Cs2 C71 150.1(2) . 4_456 ? O49 Cs2 Mo6 64.30(12) . . ? O49 Cs2 Mo7 64.18(12) . . ? O49 Cs2 O33 64.09(17) . 1_455 ? O49 Cs2 O36 72.14(19) . . ? O49 Cs2 O82 132.01(18) . 4_456 ? O49 Cs2 P3 18.07(13) . . ? O67 Cs2 C71 137.7(2) . 4_456 ? O67 Cs2 Mo6 26.72(14) . . ? O67 Cs2 Mo7 21.17(13) . . ? O67 Cs2 O33 124.13(18) . 1_455 ? O67 Cs2 O36 51.16(19) . . ? O67 Cs2 O45 112.5(2) . 1_455 ? O67 Cs2 O49 64.85(18) . . ? O67 Cs2 O81 161.8(2) . 1_455 ? O67 Cs2 O82 71.47(19) . 4_456 ? O67 Cs2 O100 125.8(2) . 4_456 ? O67 Cs2 P3 46.80(14) . . ? O81 Cs2 C71 60.3(3) 1_455 4_456 ? O81 Cs2 Mo6 138.75(16) 1_455 . ? O81 Cs2 Mo7 160.06(14) 1_455 . ? O81 Cs2 O33 48.91(18) 1_455 1_455 ? O81 Cs2 O36 116.3(2) 1_455 . ? O81 Cs2 O49 100.0(2) 1_455 . ? O81 Cs2 O82 126.0(2) 1_455 4_456 ? O81 Cs2 P3 117.80(16) 1_455 . ? O82 Cs2 C71 66.3(2) 4_456 4_456 ? O82 Cs2 Mo6 85.22(13) 4_456 . ? O82 Cs2 Mo7 67.89(13) 4_456 . ? O82 Cs2 O33 136.27(17) 4_456 1_455 ? O82 Cs2 P3 115.30(14) 4_456 . ? O100 Cs2 C71 22.1(2) 4_456 4_456 ? O100 Cs2 Mo6 124.64(16) 4_456 . ? O100 Cs2 Mo7 125.56(18) 4_456 . ? O100 Cs2 O33 106.2(2) 4_456 1_455 ? O100 Cs2 O36 113.5(2) 4_456 . ? O100 Cs2 O49 169.4(2) 4_456 . ? O100 Cs2 O81 69.5(2) 4_456 1_455 ? O100 Cs2 O82 57.7(2) 4_456 4_456 ? O100 Cs2 P3 172.54(18) 4_456 . ? P3 Cs2 Mo7 47.70(3) . . ? Mo10 Cs3 Mo5 148.68(3) . . ? O1 Cs3 Mo5 77.35(13) . . ? O1 Cs3 Mo10 98.28(13) . . ? O21 Cs3 Mo5 36.02(12) . . ? O21 Cs3 Mo10 112.86(12) . . ? O21 Cs3 O1 72.22(18) . . ? O21 Cs3 O28 173.8(2) . . ? O21 Cs3 O53 49.08(17) . . ? O21 Cs3 O61 87.18(19) . . ? O21 Cs3 O104 116.44(18) . . ? O28 Cs3 Mo5 140.9(2) . . ? O28 Cs3 Mo10 70.4(2) . . ? O28 Cs3 O1 102.3(2) . . ? O28 Cs3 O53 125.2(2) . . ? O28 Cs3 O61 98.8(2) . . ? O28 Cs3 O104 69.2(3) . . ? O53 Cs3 Mo5 29.76(13) . . ? O53 Cs3 Mo10 144.94(12) . . ? O53 Cs3 O1 50.33(18) . . ? O58 Cs3 Mo5 80.0(3) . . ? O58 Cs3 Mo10 131.2(3) . . ? O58 Cs3 O1 88.5(2) . . ? O58 Cs3 O21 115.2(3) . . ? O58 Cs3 O28 61.0(3) . . ? O58 Cs3 O53 70.7(3) . . ? O58 Cs3 O61 112.3(2) . . ? O58 Cs3 O83 167.9(3) . . ? O58 Cs3 O104 123.4(3) . . ? O61 Cs3 Mo5 93.65(14) . . ? O61 Cs3 Mo10 77.65(14) . . ? O61 Cs3 O1 155.74(19) . . ? O61 Cs3 O53 123.40(19) . . ? O76 Cs3 Mo5 149.41(17) . . ? O76 Cs3 Mo10 26.38(16) . . ? O76 Cs3 O1 76.7(2) . . ? O76 Cs3 O21 118.9(2) . . ? O76 Cs3 O28 61.5(3) . . ? O76 Cs3 O53 127.0(2) . . ? O76 Cs3 O58 115.1(3) . . ? O76 Cs3 O61 103.6(2) . . ? O76 Cs3 O83 53.01(19) . . ? O76 Cs3 O104 53.9(2) . . ? O83 Cs3 Mo5 111.52(13) . . ? O83 Cs3 Mo10 37.16(13) . . ? O83 Cs3 O1 90.35(18) . . ? O83 Cs3 O21 75.84(18) . . ? O83 Cs3 O28 107.6(3) . . ? O83 Cs3 O53 117.23(18) . . ? O83 Cs3 O61 71.84(19) . . ? O83 Cs3 O104 49.73(18) . . ? O103 Cs3 Mo5 25.81(13) . . ? O103 Cs3 Mo10 146.95(14) . . ? O103 Cs3 O1 102.53(19) . . ? O103 Cs3 O21 51.93(18) . . ? O103 Cs3 O28 128.3(2) . . ? O103 Cs3 O53 52.79(18) . . ? O103 Cs3 O58 75.1(3) . . ? O103 Cs3 O61 72.80(19) . . ? O103 Cs3 O76 169.7(2) . . ? O103 Cs3 O83 116.92(19) . . ? O103 Cs3 O104 123.1(2) . . ? O104 Cs3 Mo5 141.10(14) . . ? O104 Cs3 Mo10 30.05(14) . . ? O104 Cs3 O1 128.30(19) . . ? O104 Cs3 O53 165.32(17) . . ? O104 Cs3 O61 50.34(19) . . ? O1 Cs4 O17 73.29(19) . . ? O1 Cs4 O23 126.0(2) . . ? O1 Cs4 O57 46.30(17) . . ? O1 Cs4 O72 91.4(2) . . ? O1 Cs4 O73 82.81(18) . . ? O1 Cs4 O76 75.5(2) . . ? O1 Cs4 O84 130.8(2) . . ? O1 Cs4 O5W 130.0(2) . . ? O17 Cs4 O57 47.65(16) . . ? O17 Cs4 O73 66.43(17) . . ? O17 Cs4 O84 92.07(19) . . ? O17 Cs4 O5W 58.58(19) . . ? O23 Cs4 O17 160.3(2) . . ? O23 Cs4 O57 140.73(18) . . ? O23 Cs4 O72 73.8(2) . . ? O23 Cs4 O73 108.93(19) . . ? O23 Cs4 O84 77.8(2) . . ? O23 Cs4 O5W 103.3(2) . . ? O72 Cs4 O17 112.8(2) . . ? O72 Cs4 O57 134.1(2) . . ? O72 Cs4 O73 174.1(2) . . ? O72 Cs4 O84 50.8(2) . . ? O72 Cs4 O5W 95.0(2) . . ? O73 Cs4 O57 40.79(16) . . ? O73 Cs4 O84 134.41(19) . . ? O73 Cs4 O5W 89.37(19) . . ? O76 Cs4 O17 148.7(2) . . ? O76 Cs4 O23 50.8(2) . . ? O76 Cs4 O57 108.76(19) . . ? O76 Cs4 O72 66.2(2) . . ? O76 Cs4 O73 111.2(2) . . ? O76 Cs4 O84 107.2(2) . . ? O76 Cs4 O5W 150.3(2) . . ? O83 Cs4 O1 94.8(2) . . ? O83 Cs4 O17 132.12(19) . . ? O83 Cs4 O23 50.3(2) . . ? O83 Cs4 O57 90.40(17) . . ? O83 Cs4 O72 113.8(2) . . ? O83 Cs4 O73 66.13(18) . . ? O83 Cs4 O76 52.3(2) . . ? O83 Cs4 O84 126.5(2) . . ? O83 Cs4 O95 172.3(2) . . ? O83 Cs4 O5W 126.5(2) . . ? O84 Cs4 O57 139.67(18) . . ? O84 Cs4 O5W 46.39(19) . . ? O95 Cs4 O1 80.5(2) . . ? O95 Cs4 O17 52.5(2) . . ? O95 Cs4 O23 128.2(2) . . ? O95 Cs4 O57 90.7(2) . . ? O95 Cs4 O72 60.6(3) . . ? O95 Cs4 O73 118.9(2) . . ? O95 Cs4 O76 120.2(2) . . ? O95 Cs4 O84 55.2(2) . . ? O95 Cs4 O5W 60.7(2) . . ? O5W Cs4 O57 100.78(18) . . ? Na2 Cs4 O1 111.93(19) . . ? Na2 Cs4 O17 48.99(17) . . ? Na2 Cs4 O23 113.3(2) . . ? Na2 Cs4 O57 67.24(16) . . ? Na2 Cs4 O72 137.9(2) . . ? Na2 Cs4 O73 46.30(17) . . ? Na2 Cs4 O76 151.5(2) . . ? Na2 Cs4 O83 99.18(19) . . ? Na2 Cs4 O84 88.88(19) . . ? Na2 Cs4 O95 88.3(2) . . ? Na2 Cs4 O5W 43.07(18) . . ? O3 Cs5 O6 163.4(2) 1_655 . ? O3 Cs5 O45 69.07(18) 1_655 . ? O3 Cs5 O49 74.78(18) 1_655 1_655 ? O3 Cs5 Cs6 130.96(17) 1_655 1_655 ? O3 Cs5 O1W 130.9(4) 1_655 4_556 ? O6 Cs5 O45 97.44(19) . . ? O6 Cs5 O49 111.57(19) . 1_655 ? O6 Cs5 O1W 56.5(4) . 4_556 ? O41 Cs5 O3 113.0(2) . 1_655 ? O41 Cs5 O6 70.7(2) . . ? O41 Cs5 O45 75.19(19) . . ? O41 Cs5 O49 40.97(18) . 1_655 ? O41 Cs5 Cs6 59.91(19) . 1_655 ? O41 Cs5 Cs7 174.09(19) . 1_655 ? O41 Cs5 O1W 110.3(4) . 4_556 ? O49 Cs5 O45 73.32(17) 1_655 . ? O51 Cs5 O3 114.3(2) . 1_655 ? O51 Cs5 O6 51.3(2) . . ? O51 Cs5 O41 65.3(2) . . ? O51 Cs5 O45 46.15(19) . . ? O51 Cs5 O49 93.68(19) . 1_655 ? O51 Cs5 O56 135.4(2) . 1_655 ? O51 Cs5 O71 164.7(2) . 1_655 ? O51 Cs5 O3W 57.8(2) . 4_556 ? O51 Cs5 Cs6 105.63(19) . 1_655 ? O51 Cs5 Cs7 116.2(2) . 1_655 ? O51 Cs5 O1W 104.0(4) . 4_556 ? O56 Cs5 O3 53.36(19) 1_655 1_655 ? O56 Cs5 O6 141.6(2) 1_655 . ? O56 Cs5 O41 80.56(19) 1_655 . ? O56 Cs5 O45 99.33(18) 1_655 . ? O56 Cs5 O49 43.27(16) 1_655 1_655 ? O56 Cs5 Cs6 78.37(16) 1_655 1_655 ? O56 Cs5 Cs7 95.23(17) 1_655 1_655 ? O56 Cs5 O1W 114.7(3) 1_655 4_556 ? O71 Cs5 O3 76.9(2) 1_655 1_655 ? O71 Cs5 O6 115.7(2) 1_655 . ? O71 Cs5 O41 121.4(2) 1_655 . ? O71 Cs5 O45 146.0(2) 1_655 . ? O71 Cs5 O49 99.56(18) 1_655 1_655 ? O71 Cs5 O56 59.43(19) 1_655 1_655 ? O71 Cs5 O3W 111.8(2) 1_655 4_556 ? O71 Cs5 Cs6 70.78(19) 1_655 1_655 ? O71 Cs5 Cs7 58.75(18) 1_655 1_655 ? O71 Cs5 O1W 61.1(4) 1_655 4_556 ? O3W Cs5 O3 98.3(2) 4_556 1_655 ? O3W Cs5 O6 67.6(2) 4_556 . ? O3W Cs5 O41 122.4(2) 4_556 . ? O3W Cs5 O45 72.8(2) 4_556 . ? O3W Cs5 O49 145.6(2) 4_556 1_655 ? O3W Cs5 O56 150.7(2) 4_556 1_655 ? O3W Cs5 Cs6 127.5(2) 4_556 1_655 ? O3W Cs5 Cs7 60.3(2) 4_556 1_655 ? O3W Cs5 O1W 76.6(3) 4_556 4_556 ? Cs6 Cs5 O6 65.43(18) 1_655 . ? Cs6 Cs5 O45 134.91(17) 1_655 . ? Cs6 Cs5 O49 75.37(16) 1_655 1_655 ? Cs6 Cs5 O1W 58.6(3) 1_655 4_556 ? Cs7 Cs5 O3 61.07(17) 1_655 1_655 ? Cs7 Cs5 O6 114.83(19) 1_655 . ? Cs7 Cs5 O45 101.58(16) 1_655 . ? Cs7 Cs5 O49 133.58(16) 1_655 1_655 ? Cs7 Cs5 Cs6 123.51(16) 1_655 1_655 ? Cs7 Cs5 O1W 75.2(4) 1_655 4_556 ? O1W Cs5 O45 146.0(3) 4_556 . ? O1W Cs5 O49 133.5(3) 4_556 1_655 ? Cs3 Mo1 Cs6 176.56(10) . . ? O1 Mo1 Cs3 48.9(3) . . ? O1 Mo1 O53 99.1(3) . . ? O1 Mo1 O57 85.4(3) . . ? O1 Mo1 O59 171.6(3) . . ? O1 Mo1 O77 100.2(3) . . ? O1 Mo1 Cs6 133.5(3) . . ? O9 Mo1 Cs3 110.5(3) . . ? O9 Mo1 O1 102.2(4) . . ? O9 Mo1 O53 102.6(3) . . ? O9 Mo1 O57 168.9(3) . . ? O9 Mo1 O59 86.1(3) . . ? O9 Mo1 O77 100.1(3) . . ? O9 Mo1 Cs6 67.1(3) . . ? O53 Mo1 Cs3 50.2(2) . . ? O53 Mo1 O57 83.8(3) . . ? O53 Mo1 O59 79.9(3) . . ? O53 Mo1 O77 146.2(3) . . ? O53 Mo1 Cs6 127.2(2) . . ? O57 Mo1 Cs3 80.55(16) . . ? O57 Mo1 Cs6 101.76(19) . . ? O59 Mo1 Cs3 129.25(18) . . ? O59 Mo1 O57 86.2(2) . . ? O59 Mo1 Cs6 48.86(19) . . ? O77 Mo1 Cs3 139.6(2) . . ? O77 Mo1 O57 70.4(3) . . ? O77 Mo1 O59 77.1(3) . . ? O77 Mo1 Cs6 43.8(2) . . ? Cs5 Mo2 Cs2 70.48(4) . 1_655 ? Cs5 Mo2 Cs7 117.01(8) . 4_556 ? O19 Mo2 Cs2 82.7(2) . 1_655 ? O19 Mo2 Cs5 146.8(2) . . ? O19 Mo2 O33 72.8(3) . . ? O19 Mo2 O43 81.8(3) . . ? O19 Mo2 Cs7 92.4(2) . 4_556 ? O33 Mo2 Cs2 58.76(17) . 1_655 ? O33 Mo2 Cs5 76.61(17) . . ? O33 Mo2 Cs7 128.51(18) . 4_556 ? O43 Mo2 Cs2 139.40(18) . 1_655 ? O43 Mo2 Cs5 105.91(18) . . ? O43 Mo2 O33 80.8(2) . . ? O43 Mo2 Cs7 47.93(19) . 4_556 ? O45 Mo2 Cs2 31.5(3) . 1_655 ? O45 Mo2 Cs5 63.8(3) . . ? O45 Mo2 O19 102.4(3) . . ? O45 Mo2 O33 88.3(3) . . ? O45 Mo2 O43 166.7(3) . . ? O45 Mo2 O51 97.9(3) . . ? O45 Mo2 Cs7 143.1(3) . 4_556 ? O51 Mo2 Cs2 101.9(2) . 1_655 ? O51 Mo2 Cs5 34.4(2) . . ? O51 Mo2 O19 146.1(3) . . ? O51 Mo2 O33 81.0(3) . . ? O51 Mo2 O43 73.0(3) . . ? O51 Mo2 Cs7 87.3(2) . 4_556 ? O102 Mo2 Cs2 131.3(3) . 1_655 ? O102 Mo2 Cs5 113.2(3) . . ? O102 Mo2 O19 99.0(4) . . ? O102 Mo2 O33 167.1(3) . . ? O102 Mo2 O43 88.2(3) . . ? O102 Mo2 O45 103.5(4) . . ? O102 Mo2 O51 102.3(4) . . ? O102 Mo2 Cs7 40.2(3) . 4_556 ? Cs7 Mo2 Cs2 169.58(8) 4_556 1_655 ? Cs5 Mo3 Cs4 172.90(5) 1_455 . ? Cs5 Mo3 Cs6 46.64(9) 1_455 . ? Cs5 Mo3 Cs7 45.19(8) 1_455 . ? O16 Mo3 Cs4 98.5(2) . . ? O16 Mo3 Cs5 87.5(2) . 1_455 ? O16 Mo3 O56 70.4(3) . . ? O16 Mo3 O57 83.4(3) . . ? O16 Mo3 O77 151.4(3) . . ? O16 Mo3 Cs6 131.6(2) . . ? O16 Mo3 Cs7 67.3(2) . . ? O16 Mo3 Na2 69.2(2) . . ? O17 Mo3 Cs4 37.5(2) . . ? O17 Mo3 Cs5 146.0(2) . 1_455 ? O17 Mo3 O16 96.7(3) . . ? O17 Mo3 O56 161.8(3) . . ? O17 Mo3 O57 94.4(3) . . ? O17 Mo3 O71 104.5(3) . . ? O17 Mo3 O77 101.7(3) . . ? O17 Mo3 Cs6 129.1(2) . . ? O17 Mo3 Cs7 105.8(2) . . ? O17 Mo3 Na2 34.9(2) . . ? O56 Mo3 Cs4 129.55(15) . . ? O56 Mo3 Cs5 48.94(16) . 1_455 ? O56 Mo3 Cs6 67.43(17) . . ? O56 Mo3 Cs7 81.47(17) . . ? O56 Mo3 Na2 127.03(18) . . ? O57 Mo3 Cs4 57.73(17) . . ? O57 Mo3 Cs5 119.58(17) . 1_455 ? O57 Mo3 O56 72.0(2) . . ? O57 Mo3 Cs6 104.62(19) . . ? O57 Mo3 Cs7 145.78(19) . . ? O57 Mo3 Na2 70.73(19) . . ? O71 Mo3 Cs4 139.2(3) . . ? O71 Mo3 Cs5 42.0(3) . 1_455 ? O71 Mo3 O16 101.1(3) . . ? O71 Mo3 O56 90.9(3) . . ? O71 Mo3 O57 159.8(3) . . ? O71 Mo3 O77 95.4(3) . . ? O71 Mo3 Cs6 57.8(3) . . ? O71 Mo3 Cs7 33.8(3) . . ? O71 Mo3 Na2 129.3(3) . . ? O77 Mo3 Cs4 83.5(2) . . ? O77 Mo3 Cs5 89.4(2) . 1_455 ? O77 Mo3 O56 86.2(3) . . ? O77 Mo3 O57 73.5(3) . . ? O77 Mo3 Cs6 44.0(2) . . ? O77 Mo3 Cs7 126.7(2) . . ? O77 Mo3 Na2 116.7(2) . . ? Cs6 Mo3 Cs4 126.51(9) . . ? Cs6 Mo3 Cs7 83.86(12) . . ? Cs7 Mo3 Cs4 141.06(8) . . ? Na2 Mo3 Cs4 33.24(8) . . ? Na2 Mo3 Cs5 153.82(9) . 1_455 ? Na2 Mo3 Cs6 158.87(11) . . ? Na2 Mo3 Cs7 111.86(10) . . ? Cs3 Mo4 Cs1 63.021(19) . . ? O11 Mo4 Cs1 138.62(19) . . ? O11 Mo4 Cs3 128.7(2) . . ? O11 Mo4 O13 85.6(3) . . ? O13 Mo4 Cs1 55.17(17) . . ? O13 Mo4 Cs3 80.55(17) . . ? O31 Mo4 Cs1 129.5(3) . . ? O31 Mo4 Cs3 111.0(3) . . ? O31 Mo4 O11 86.7(3) . . ? O31 Mo4 O13 168.4(4) . . ? O31 Mo4 O39 100.1(4) . . ? O31 Mo4 O61 103.3(4) . . ? O31 Mo4 O104 102.5(4) . . ? O39 Mo4 Cs1 77.6(2) . . ? O39 Mo4 Cs3 139.7(2) . . ? O39 Mo4 O11 76.4(3) . . ? O39 Mo4 O13 69.7(3) . . ? O61 Mo4 Cs1 32.2(3) . . ? O61 Mo4 Cs3 48.7(3) . . ? O61 Mo4 O11 170.0(3) . . ? O61 Mo4 O13 84.4(3) . . ? O61 Mo4 O39 100.5(4) . . ? O61 Mo4 O104 99.0(4) . . ? O104 Mo4 Cs1 106.3(2) . . ? O104 Mo4 Cs3 50.3(2) . . ? O104 Mo4 O11 79.5(3) . . ? O104 Mo4 O13 84.5(3) . . ? O104 Mo4 O39 145.7(3) . . ? Cs3 Mo5 Cs1 71.36(2) . . ? O21 Mo5 Cs1 51.28(17) . . ? O21 Mo5 Cs3 55.15(17) . . ? O21 Mo5 O66 86.6(2) . . ? O37 Mo5 Cs1 51.6(2) . . ? O37 Mo5 Cs3 121.4(2) . . ? O37 Mo5 O21 77.1(3) . . ? O37 Mo5 O66 70.2(3) . . ? O53 Mo5 Cs1 124.7(2) . . ? O53 Mo5 Cs3 59.1(2) . . ? O53 Mo5 O21 79.6(3) . . ? O53 Mo5 O37 147.1(3) . . ? O53 Mo5 O66 85.5(3) . . ? O66 Mo5 Cs1 111.46(17) . . ? O66 Mo5 Cs3 129.83(16) . . ? O79 Mo5 Cs1 132.3(3) . . ? O79 Mo5 Cs3 130.0(3) . . ? O79 Mo5 O21 173.3(3) . . ? O79 Mo5 O37 101.0(3) . . ? O79 Mo5 O53 99.4(3) . . ? O79 Mo5 O66 86.8(3) . . ? O79 Mo5 O103 102.6(3) . . ? O103 Mo5 Cs1 55.8(2) . . ? O103 Mo5 Cs3 49.2(2) . . ? O103 Mo5 O21 84.1(3) . . ? O103 Mo5 O37 99.2(3) . . ? O103 Mo5 O53 101.2(3) . . ? O103 Mo5 O66 167.3(3) . . ? Cs2 Mo6 Cs1 173.91(3) . . ? O36 Mo6 Cs1 122.5(3) . . ? O36 Mo6 Cs2 51.7(3) . . ? O36 Mo6 O37 99.3(3) . . ? O36 Mo6 O63 163.3(3) . . ? O36 Mo6 O66 96.9(3) . . ? O36 Mo6 O67 94.4(3) . . ? O37 Mo6 Cs1 36.9(2) . . ? O37 Mo6 Cs2 141.0(2) . . ? O37 Mo6 O63 89.3(3) . . ? O37 Mo6 O66 73.1(3) . . ? O37 Mo6 O67 152.9(3) . . ? O47 Mo6 Cs1 64.6(3) . . ? O47 Mo6 Cs2 113.8(3) . . ? O47 Mo6 O36 105.1(4) . . ? O47 Mo6 O37 97.4(3) . . ? O47 Mo6 O63 87.9(3) . . ? O47 Mo6 O66 157.3(3) . . ? O47 Mo6 O67 101.4(4) . . ? O63 Mo6 Cs1 72.46(16) . . ? O63 Mo6 Cs2 113.58(17) . . ? O66 Mo6 Cs1 98.80(17) . . ? O66 Mo6 Cs2 84.27(17) . . ? O66 Mo6 O63 71.7(2) . . ? O67 Mo6 Cs1 142.4(2) . . ? O67 Mo6 Cs2 43.0(2) . . ? O67 Mo6 O63 72.3(3) . . ? O67 Mo6 O66 82.2(3) . . ? Cs2 Mo7 Cs7 101.16(7) . . ? Cs5 Mo7 Cs2 70.24(4) 1_455 . ? Cs5 Mo7 Cs7 43.42(8) 1_455 . ? O3 Mo7 Cs2 66.1(3) . . ? O3 Mo7 Cs5 43.6(3) . 1_455 ? O3 Mo7 O16 102.2(3) . . ? O3 Mo7 O56 87.1(3) . . ? O3 Mo7 O63 166.6(3) . . ? O3 Mo7 O67 99.0(3) . . ? O3 Mo7 Cs7 38.3(3) . . ? O16 Mo7 Cs2 148.0(2) . . ? O16 Mo7 Cs5 81.0(2) . 1_455 ? O16 Mo7 O56 72.2(3) . . ? O16 Mo7 O63 81.4(3) . . ? O16 Mo7 O67 146.2(3) . . ? O16 Mo7 Cs7 64.1(2) . . ? O56 Mo7 Cs2 77.33(16) . . ? O56 Mo7 Cs5 44.19(16) . 1_455 ? O56 Mo7 Cs7 79.60(17) . . ? O63 Mo7 Cs2 103.98(16) . . ? O63 Mo7 Cs5 125.82(17) . 1_455 ? O63 Mo7 O56 81.6(2) . . ? O63 Mo7 Cs7 144.29(18) . . ? O67 Mo7 Cs2 33.2(2) . . ? O67 Mo7 Cs5 97.1(2) . 1_455 ? O67 Mo7 O56 83.0(3) . . ? O67 Mo7 O63 72.5(3) . . ? O67 Mo7 Cs7 134.0(2) . . ? O69 Mo7 Cs2 113.4(3) . . ? O69 Mo7 Cs5 144.8(3) . 1_455 ? O69 Mo7 O3 103.9(4) . . ? O69 Mo7 O16 98.2(3) . . ? O69 Mo7 O56 166.9(3) . . ? O69 Mo7 O63 88.3(3) . . ? O69 Mo7 O67 101.9(3) . . ? O69 Mo7 Cs7 104.5(3) . . ? Cs5 Mo8 Cs7 120.97(8) . 4_556 ? Na1 Mo8 Cs5 62.69(12) 4_556 . ? Na1 Mo8 Cs7 101.59(14) 4_556 4_556 ? O6 Mo8 Cs5 55.2(3) . . ? O6 Mo8 Na1 40.2(3) . 4_556 ? O6 Mo8 O23 100.7(4) . . ? O6 Mo8 O29 99.6(4) . . ? O6 Mo8 O43 164.5(3) . . ? O6 Mo8 O51 95.7(3) . . ? O6 Mo8 Cs7 141.4(3) . 4_556 ? O23 Mo8 Cs5 144.3(3) . . ? O23 Mo8 Na1 118.2(3) . 4_556 ? O23 Mo8 O29 72.4(3) . . ? O23 Mo8 O43 89.3(3) . . ? O23 Mo8 O51 152.4(3) . . ? O23 Mo8 Cs7 94.4(3) . 4_556 ? O27 Mo8 Cs5 112.6(3) . . ? O27 Mo8 Na1 65.3(3) . 4_556 ? O27 Mo8 O6 102.8(4) . . ? O27 Mo8 O23 97.3(4) . . ? O27 Mo8 O29 156.8(4) . . ? O27 Mo8 O43 87.4(3) . . ? O27 Mo8 O51 100.5(4) . . ? O27 Mo8 Cs7 39.7(3) . 4_556 ? O29 Mo8 Cs5 85.28(19) . . ? O29 Mo8 Na1 137.9(2) . 4_556 ? O29 Mo8 O43 72.0(3) . . ? O29 Mo8 Cs7 118.8(2) . 4_556 ? O43 Mo8 Cs5 110.27(17) . . ? O43 Mo8 Na1 142.4(2) . 4_556 ? O43 Mo8 Cs7 47.74(19) . 4_556 ? O51 Mo8 Cs5 41.1(2) . . ? O51 Mo8 Na1 88.6(2) . 4_556 ? O51 Mo8 O29 83.1(3) . . ? O51 Mo8 O43 70.7(3) . . ? O51 Mo8 Cs7 86.1(2) . 4_556 ? Cs1 Mo9 Cs2 170.21(3) . 1_655 ? O13 Mo9 Cs1 58.54(18) . . ? O13 Mo9 Cs2 129.89(18) . 1_655 ? O13 Mo9 O33 72.6(2) . . ? O19 Mo9 Cs1 96.8(2) . . ? O19 Mo9 Cs2 80.5(2) . 1_655 ? O19 Mo9 O13 82.8(3) . . ? O19 Mo9 O33 72.7(3) . . ? O33 Mo9 Cs1 131.08(17) . . ? O33 Mo9 Cs2 57.30(17) . 1_655 ? O39 Mo9 Cs1 82.2(2) . . ? O39 Mo9 Cs2 104.5(2) . 1_655 ? O39 Mo9 O13 73.4(3) . . ? O39 Mo9 O19 152.7(3) . . ? O39 Mo9 O33 87.3(3) . . ? O81 Mo9 Cs1 139.3(3) . . ? O81 Mo9 Cs2 34.2(3) . 1_655 ? O81 Mo9 O13 158.9(3) . . ? O81 Mo9 O19 102.2(3) . . ? O81 Mo9 O33 89.1(3) . . ? O81 Mo9 O39 95.7(4) . . ? O81 Mo9 O86 104.1(4) . . ? O86 Mo9 Cs1 38.1(3) . . ? O86 Mo9 Cs2 132.4(3) . 1_655 ? O86 Mo9 O13 95.8(3) . . ? O86 Mo9 O19 94.9(4) . . ? O86 Mo9 O33 163.8(3) . . ? O86 Mo9 O39 100.6(4) . . ? Cs3 Mo10 Cs4 68.01(4) . . ? O23 Mo10 Cs3 121.3(3) . . ? O23 Mo10 Cs4 54.6(3) . . ? O23 Mo10 O29 70.4(3) . . ? O23 Mo10 O83 77.1(3) . . ? O26 Mo10 Cs3 129.9(3) . . ? O26 Mo10 Cs4 134.7(3) . . ? O26 Mo10 O23 101.1(4) . . ? O26 Mo10 O29 87.8(3) . . ? O26 Mo10 O76 102.5(4) . . ? O26 Mo10 O83 173.0(3) . . ? O26 Mo10 O104 99.8(4) . . ? O29 Mo10 Cs3 128.89(18) . . ? O29 Mo10 Cs4 112.42(19) . . ? O29 Mo10 O83 85.2(2) . . ? O76 Mo10 Cs3 50.4(3) . . ? O76 Mo10 Cs4 53.1(3) . . ? O76 Mo10 O23 97.4(4) . . ? O76 Mo10 O29 165.5(3) . . ? O76 Mo10 O83 84.4(3) . . ? O76 Mo10 O104 103.1(4) . . ? O83 Mo10 Cs3 55.40(17) . . ? O83 Mo10 Cs4 49.51(17) . . ? O104 Mo10 Cs3 59.0(2) . . ? O104 Mo10 Cs4 121.2(2) . . ? O104 Mo10 O23 146.7(3) . . ? O104 Mo10 O29 84.8(3) . . ? O104 Mo10 O83 79.0(3) . . ? Cs5 Na1 Cs6 41.22(10) 4_456 4_556 ? Cs5 Na1 Cs7 44.52(11) 4_456 4_556 ? Mo8 Na1 Cs5 63.02(14) 4_456 4_456 ? Mo8 Na1 Cs6 66.79(13) 4_456 4_556 ? Mo8 Na1 Cs7 102.1(2) 4_456 4_556 ? O6 Na1 Cs5 56.2(2) 4_456 4_456 ? O6 Na1 Mo8 25.1(2) 4_456 4_456 ? O6 Na1 O3W 83.7(4) 4_456 . ? O6 Na1 Cs6 44.1(2) 4_456 4_556 ? O6 Na1 Cs7 100.7(3) 4_456 4_556 ? O6 Na1 O109 129.2(6) 4_456 4_456 ? O69 Na1 Cs5 132.7(4) . 4_456 ? O69 Na1 Mo8 94.4(3) . 4_456 ? O69 Na1 O6 117.1(4) . 4_456 ? O69 Na1 O75 76.3(3) . 4_456 ? O69 Na1 O3W 85.0(4) . . ? O69 Na1 Cs6 161.1(4) . 4_556 ? O69 Na1 Cs7 112.8(3) . 4_556 ? O69 Na1 O1W 162.1(7) . . ? O69 Na1 O109 88.7(6) . 4_456 ? O75 Na1 Cs5 136.7(3) 4_456 4_456 ? O75 Na1 Mo8 86.9(3) 4_456 4_456 ? O75 Na1 O6 83.1(3) 4_456 4_456 ? O75 Na1 O3W 148.9(4) 4_456 . ? O75 Na1 Cs6 99.8(3) 4_456 4_556 ? O75 Na1 Cs7 166.3(4) 4_456 4_556 ? O75 Na1 O109 60.2(6) 4_456 4_456 ? O3W Na1 Cs5 49.1(2) . 4_456 ? O3W Na1 Mo8 69.8(3) . 4_456 ? O3W Na1 Cs6 89.9(3) . 4_556 ? O3W Na1 Cs7 44.7(2) . 4_556 ? O2W Na1 Cs5 89.6(3) . 4_456 ? O2W Na1 Mo8 141.4(4) . 4_456 ? O2W Na1 O6 145.8(5) . 4_456 ? O2W Na1 O69 84.7(4) . . ? O2W Na1 O75 129.6(5) . 4_456 ? O2W Na1 O3W 71.7(4) . . ? O2W Na1 Cs6 111.0(4) . 4_556 ? O2W Na1 Cs7 45.2(3) . 4_556 ? O2W Na1 O1W 83.1(6) . . ? O2W Na1 O109 73.3(6) . 4_456 ? Cs7 Na1 Cs6 74.90(14) 4_556 4_556 ? O1W Na1 Cs5 60.3(5) . 4_456 ? O1W Na1 Mo8 103.3(5) . 4_456 ? O1W Na1 O6 79.9(6) . 4_456 ? O1W Na1 O75 101.8(6) . 4_456 ? O1W Na1 O3W 103.5(6) . . ? O1W Na1 Cs6 36.6(5) . 4_556 ? O1W Na1 Cs7 66.3(5) . 4_556 ? O1W Na1 O109 75.3(7) . 4_456 ? O109 Na1 O3W 144.8(6) 4_456 . ? Cs4 O1 Cs3 83.9(2) . . ? Mo1 O1 Cs3 107.7(3) . . ? Mo1 O1 Cs4 132.6(3) . . ? Mo1 O1 Na3 156.3(5) . . ? Na3 O1 Cs3 95.5(3) . . ? C1 O2 C4 121.1(10) . . ? Cs5 O3 Cs7 59.33(17) 1_455 . ? Mo7 O3 Cs5 115.0(3) . 1_455 ? Mo7 O3 Cs7 122.7(3) . . ? C7 O5 C3 112.9(11) . . ? Cs5 O6 Cs6 56.37(17) . 1_655 ? Mo8 O6 Cs5 100.1(3) . . ? Mo8 O6 Na1 114.7(5) . 4_556 ? Mo8 O6 Cs6 130.5(4) . 1_655 ? Na1 O6 Cs5 83.6(3) 4_556 . ? Na1 O6 Cs6 105.6(3) 4_556 1_655 ? Cs1 O7 Cs7 159.0(3) . 4_556 ? P1 O7 Cs1 109.0(4) . . ? P1 O7 Cs7 92.0(3) . 4_556 ? C7 O8 C10 119.5(11) . . ? C6 O10 Cs1 142.1(7) . 3_646 ? P2 O11 Mo4 122.5(4) . . ? Mo4 O13 Cs1 93.4(2) . . ? Mo9 O13 Cs1 91.0(2) . . ? Mo9 O13 Mo4 95.4(3) . . ? P1 O13 Cs1 93.7(3) . . ? P1 O13 Mo4 133.2(4) . . ? P1 O13 Mo9 130.6(4) . . ? C9 O15 C13 111.3(12) . . ? Mo3 O16 Mo7 125.7(4) . . ? Mo3 O17 Cs4 124.0(3) . . ? Mo3 O17 Na2 122.0(3) . . ? Na2 O17 Cs4 47.87(17) . . ? Mo2 O19 Mo9 122.8(4) . . ? C11 O20 Cs1 141.1(9) . 3_646 ? Cs1 O21 Cs3 93.46(17) . . ? Mo5 O21 Cs1 94.0(2) . . ? Mo5 O21 Cs3 88.8(2) . . ? P4 O21 Cs1 123.2(3) . . ? P4 O21 Cs3 127.1(3) . . ? P4 O21 Mo5 120.9(4) . . ? C13 O22 C16 119.8(12) . . ? Mo8 O23 Cs4 122.8(4) . . ? Mo8 O23 Mo10 121.1(4) . . ? Mo10 O23 Cs4 96.1(3) . . ? C19 O25 C15 112.7(12) . . ? Mo8 O27 Cs7 120.6(4) . 4_556 ? C18 O28 Cs3 141.6(9) . . ? Mo8 O29 Mo10 95.9(3) . . ? P2 O29 Mo8 128.1(4) . . ? P2 O29 Mo10 135.6(4) . . ? C19 O32 C22 122.6(11) . . ? Mo2 O33 Cs2 88.1(2) . 1_655 ? Mo9 O33 Cs2 90.3(2) . 1_655 ? Mo9 O33 Mo2 91.6(3) . . ? P2 O33 Cs2 121.8(3) . 1_655 ? P2 O33 Mo2 124.8(4) . . ? P2 O33 Mo9 128.7(4) . . ? C25 O35 C21 113.3(12) . . ? Mo6 O36 Cs2 103.7(3) . . ? Mo5 O37 Cs1 99.5(3) . . ? Mo6 O37 Cs1 121.6(3) . . ? Mo6 O37 Mo5 121.3(3) . . ? Mo9 O39 Mo4 121.4(4) . . ? Cs5 O41 Cs6 61.8(2) . 1_655 ? P2 O41 Cs5 120.9(4) . . ? P2 O41 Cs6 141.3(4) . 1_655 ? Mo2 O43 Mo8 92.9(2) . . ? Mo2 O43 Cs7 99.9(2) . 4_556 ? Mo8 O43 Cs7 99.1(2) . 4_556 ? P1 O43 Mo2 126.5(4) . . ? P1 O43 Mo8 126.7(4) . . ? P1 O43 Cs7 106.1(3) . 4_556 ? Cs2 O45 Cs5 92.4(2) 1_655 . ? Mo2 O45 Cs2 131.2(4) . 1_655 ? Mo2 O45 Cs5 92.2(3) . . ? C30 O46 C27 120.4(14) . . ? Cs2 O49 Cs5 91.78(18) . 1_455 ? P3 O49 Cs2 122.2(4) . . ? P3 O49 Cs5 85.4(3) . 1_455 ? Mo2 O51 Cs5 123.3(3) . . ? Mo2 O51 Mo8 123.3(4) . . ? Mo8 O51 Cs5 112.1(3) . . ? C37 O52 C33 119.8(12) . . ? Mo1 O53 Cs3 102.9(3) . . ? Mo5 O53 Cs3 91.2(3) . . ? Mo5 O53 Mo1 147.4(4) . . ? C34 O55 C30 115.6(17) . . ? Mo3 O56 Cs5 94.3(2) . 1_455 ? Mo7 O56 Cs5 103.6(2) . 1_455 ? Mo7 O56 Mo3 91.7(2) . . ? P3 O56 Cs5 109.9(3) . 1_455 ? P3 O56 Mo3 127.6(4) . . ? P3 O56 Mo7 124.1(4) . . ? Mo1 O57 Cs4 93.4(2) . . ? Mo3 O57 Cs4 92.8(2) . . ? Mo3 O57 Mo1 95.7(2) . . ? P4 O57 Cs4 89.7(3) . . ? P4 O57 Mo1 134.9(4) . . ? P4 O57 Mo3 129.1(4) . . ? C36 O58 Cs3 121.9(9) . . ? Mo1 O59 Cs6 99.3(2) . . ? P3 O59 Mo1 121.1(4) . . ? P3 O59 Cs6 110.1(4) . . ? Cs1 O61 Cs3 89.2(2) . . ? Mo4 O61 Cs1 131.1(4) . . ? Mo4 O61 Cs3 108.0(4) . . ? Mo7 O63 Mo6 92.7(2) . . ? P4 O63 Mo6 128.2(4) . . ? P4 O63 Mo7 126.2(4) . . ? C42 O64 C40 120.4(11) . . ? C43 O65 C42 114.5(12) . . ? Mo6 O66 Mo5 95.0(2) . . ? P3 O66 Mo5 133.2(4) . . ? P3 O66 Mo6 131.2(4) . . ? Mo6 O67 Cs2 110.2(3) . . ? Mo6 O67 Mo7 122.4(4) . . ? Mo7 O67 Cs2 125.6(3) . . ? C44 O68 Cs6 136.7(14) . 1_655 ? Mo7 O69 Na1 146.5(5) . . ? C48 O70 C45 117.7(9) . . ? Cs5 O71 Cs6 58.50(17) 1_455 . ? Cs5 O71 Cs7 64.55(19) 1_455 . ? Mo3 O71 Cs5 115.3(3) . 1_455 ? Mo3 O71 Cs6 98.7(3) . . ? Mo3 O71 Cs7 127.9(4) . . ? Cs7 O71 Cs6 117.7(3) . . ? C46 O72 Cs4 144.5(8) . . ? C46 O72 Na3 141.6(8) . . ? Cs4 O73 Cs7 77.56(18) . 4_556 ? P4 O73 Cs4 109.1(3) . . ? P4 O73 Cs7 170.8(4) . 4_556 ? P4 O73 Na2 130.8(4) . . ? Na2 O73 Cs4 47.73(18) . . ? Na2 O73 Cs7 49.09(19) . 4_556 ? C48 O75 C50 114.0(9) . . ? C48 O75 Na1 120.7(7) . 4_556 ? C50 O75 Na1 120.3(8) . 4_556 ? Cs3 O76 Cs4 88.2(2) . . ? Mo10 O76 Cs3 103.2(3) . . ? Mo10 O76 Cs4 101.2(3) . . ? Mo10 O76 Na3 140.1(5) . . ? Na3 O76 Cs3 92.3(3) . . ? Mo1 O77 Cs6 111.0(3) . . ? Mo3 O77 Mo1 120.3(3) . . ? Mo3 O77 Cs6 110.9(3) . . ? C51 O80 C54 120.6(10) . . ? Mo9 O81 Cs2 128.2(4) . 1_655 ? C52 O82 Cs2 152.0(7) . 4_556 ? Cs4 O83 Cs3 89.70(18) . . ? Mo10 O83 Cs3 87.4(2) . . ? Mo10 O83 Cs4 94.9(2) . . ? P1 O83 Cs3 128.1(4) . . ? P1 O83 Cs4 124.5(4) . . ? P1 O83 Mo10 121.7(4) . . ? C53 O84 Cs4 131.5(6) . . ? C54 O85 C56 113.7(10) . . ? Mo9 O86 Cs1 122.5(4) . . ? C60 O88 C57 119.6(11) . . ? C28 O91 C60 113.1(12) 3_646 . ? C62 O92 Cs6 137.2(10) . . ? C64 O93 C25 119.5(10) . 3_646 ? C65 O94 Na3 118.9(8) . . ? C66 O95 Cs4 121.2(8) . . ? C66 O95 Na3 93.6(8) . . ? C67 O96 C63 114.1(10) . . ? C69 O97 C67 118.8(10) . . ? C1 O98 C68 113.6(10) 3_646 . ? C71 O100 Cs2 103.1(7) . 4_556 ? C61 O101 Cs1 110.1(7) . 1_545 ? Mo2 O102 Cs7 119.7(4) . 4_556 ? Cs3 O103 Cs1 91.97(18) . . ? Mo5 O103 Cs1 98.5(3) . . ? Mo5 O103 Cs3 105.0(3) . . ? Mo4 O104 Cs3 102.7(3) . . ? Mo10 O104 Cs3 90.9(3) . . ? Mo10 O104 Mo4 147.9(4) . . ? C37 O105 C39 115.9(12) . 3_656 ? Cs4 O5W Cs7 75.45(19) . 4_556 ? Na2 O5W Cs4 45.26(19) . . ? Na2 O5W Cs7 48.6(2) . 4_556 ? Cs5 O3W Cs7 62.8(2) 4_456 4_556 ? Na1 O3W Cs5 88.0(3) . 4_456 ? Na1 O3W Cs7 97.7(3) . 4_556 ? Na2 O3W Cs5 103.4(3) . 4_456 ? Na2 O3W Na1 139.1(4) . . ? Na2 O3W Cs7 56.6(2) . 4_556 ? Na1 O2W Cs7 103.6(4) . 4_556 ? Cs1 P1 Cs3 65.84(4) . . ? Cs4 P1 Cs1 110.71(6) . . ? Cs4 P1 Cs3 63.12(5) . . ? O7 P1 Cs1 50.0(3) . . ? O7 P1 Cs3 92.6(3) . . ? O7 P1 Cs4 89.3(3) . . ? O7 P1 Cs7 64.8(3) . 4_556 ? O13 P1 Cs1 64.3(3) . . ? O13 P1 Cs3 86.6(3) . . ? O13 P1 Cs4 146.5(3) . . ? O13 P1 O7 106.9(4) . . ? O13 P1 O43 110.3(4) . . ? O13 P1 Cs7 147.9(3) . 4_556 ? O43 P1 Cs1 147.8(3) . . ? O43 P1 Cs3 146.1(3) . . ? O43 P1 Cs4 90.6(3) . . ? O43 P1 O7 109.2(4) . . ? O43 P1 Cs7 51.7(3) . 4_556 ? O83 P1 Cs1 100.7(3) . . ? O83 P1 Cs3 35.7(3) . . ? O83 P1 Cs4 37.7(3) . . ? O83 P1 O7 110.9(4) . . ? O83 P1 O13 108.9(4) . . ? O83 P1 O43 110.5(4) . . ? O83 P1 Cs7 102.8(3) . 4_556 ? Cs7 P1 Cs1 114.82(10) 4_556 . ? Cs7 P1 Cs3 123.50(10) 4_556 . ? Cs7 P1 Cs4 65.48(10) 4_556 . ? O11 P2 Cs5 151.6(3) . . ? O11 P2 O29 106.3(4) . . ? O11 P2 O33 109.3(4) . . ? O11 P2 O41 111.0(4) . . ? O29 P2 Cs5 89.2(3) . . ? O33 P2 Cs5 85.6(3) . . ? O33 P2 O29 111.7(4) . . ? O41 P2 Cs5 40.7(3) . . ? O41 P2 O29 106.8(4) . . ? O41 P2 O33 111.6(4) . . ? Cs5 P3 Cs2 75.07(6) 1_455 . ? Cs5 P3 Cs6 49.02(11) 1_455 . ? O49 P3 Cs2 39.7(3) . . ? O49 P3 Cs5 71.1(3) . 1_455 ? O49 P3 O56 109.6(4) . . ? O49 P3 Cs6 87.6(3) . . ? O56 P3 Cs2 87.9(2) . . ? O56 P3 Cs5 47.7(2) . 1_455 ? O56 P3 Cs6 77.5(3) . . ? O59 P3 Cs2 150.3(3) . . ? O59 P3 Cs5 97.9(3) . 1_455 ? O59 P3 O49 110.6(4) . . ? O59 P3 O56 109.0(4) . . ? O59 P3 O66 109.4(4) . . ? O59 P3 Cs6 49.2(3) . . ? O66 P3 Cs2 85.8(3) . . ? O66 P3 Cs5 150.6(3) . 1_455 ? O66 P3 O49 107.6(4) . . ? O66 P3 O56 110.6(4) . . ? O66 P3 Cs6 158.0(3) . . ? Cs6 P3 Cs2 115.48(10) . . ? Cs1 P4 Cs3 65.50(4) . . ? Cs4 P4 Cs1 109.76(6) . . ? Cs4 P4 Cs3 62.72(5) . . ? O21 P4 Cs1 38.7(3) . . ? O21 P4 Cs3 36.2(3) . . ? O21 P4 Cs4 97.8(3) . . ? O21 P4 O57 108.1(4) . . ? O21 P4 O63 109.6(4) . . ? O21 P4 O73 112.2(4) . . ? O57 P4 Cs1 146.8(3) . . ? O57 P4 Cs3 86.2(3) . . ? O57 P4 Cs4 68.0(3) . . ? O63 P4 Cs1 87.7(3) . . ? O63 P4 Cs3 145.6(3) . . ? O63 P4 Cs4 151.2(3) . . ? O63 P4 O57 109.8(4) . . ? O73 P4 Cs1 91.5(3) . . ? O73 P4 Cs3 93.5(3) . . ? O73 P4 Cs4 49.9(3) . . ? O73 P4 O57 108.0(4) . . ? O73 P4 O63 109.1(4) . . ? Cs5 Cs6 Mo1 100.38(13) 1_455 . ? Cs5 Cs6 Mo3 63.11(11) 1_455 . ? Cs5 Cs6 O6 58.20(17) 1_455 1_455 ? Cs5 Cs6 O71 50.72(16) 1_455 . ? Cs5 Cs6 P3 62.82(10) 1_455 . ? Cs5 Cs6 O1W 64.2(4) 1_455 4_456 ? Mo3 Cs6 Mo1 46.49(5) . . ? O6 Cs6 Mo1 158.2(2) 1_455 . ? O6 Cs6 Mo3 116.9(2) 1_455 . ? O6 Cs6 O71 96.0(2) 1_455 . ? O6 Cs6 P3 112.74(19) 1_455 . ? O41 Cs6 Cs5 58.27(18) 1_455 1_455 ? O41 Cs6 Mo1 99.19(19) 1_455 . ? O41 Cs6 Mo3 100.14(19) 1_455 . ? O41 Cs6 O6 67.1(2) 1_455 1_455 ? O41 Cs6 O59 67.4(2) 1_455 . ? O41 Cs6 O68 95.1(4) 1_455 1_455 ? O41 Cs6 O71 102.7(2) 1_455 . ? O41 Cs6 P3 55.89(16) 1_455 . ? O41 Cs6 O1W 113.7(4) 1_455 4_456 ? O59 Cs6 Cs5 83.44(18) . 1_455 ? O59 Cs6 Mo1 31.83(13) . . ? O59 Cs6 Mo3 56.55(15) . . ? O59 Cs6 O6 131.3(2) . 1_455 ? O59 Cs6 O71 78.0(2) . . ? O59 Cs6 P3 20.75(13) . . ? O59 Cs6 O1W 134.5(4) . 4_456 ? O68 Cs6 Cs5 106.7(4) 1_455 1_455 ? O68 Cs6 Mo1 152.9(4) 1_455 . ? O68 Cs6 Mo3 151.5(4) 1_455 . ? O68 Cs6 O6 48.7(4) 1_455 1_455 ? O68 Cs6 O59 151.8(5) 1_455 . ? O68 Cs6 O71 129.0(4) 1_455 . ? O68 Cs6 P3 150.9(4) 1_455 . ? O68 Cs6 O1W 72.1(5) 1_455 4_456 ? O71 Cs6 Mo1 69.70(14) . . ? O71 Cs6 Mo3 23.57(12) . . ? O71 Cs6 P3 67.54(15) . . ? O77 Cs6 Cs5 87.29(19) . 1_455 ? O77 Cs6 Mo1 25.19(13) . . ? O77 Cs6 Mo3 25.10(13) . . ? O77 Cs6 O6 141.8(3) . 1_455 ? O77 Cs6 O41 110.4(2) . 1_455 ? O77 Cs6 O59 48.64(19) . . ? O77 Cs6 O68 154.5(4) . 1_455 ? O77 Cs6 O71 46.22(18) . . ? O77 Cs6 P3 54.61(14) . . ? O77 Cs6 O1W 96.4(4) . 4_456 ? O92 Cs6 Cs5 138.7(3) . 1_455 ? O92 Cs6 Mo1 93.6(3) . . ? O92 Cs6 Mo3 103.3(2) . . ? O92 Cs6 O6 105.5(3) . 1_455 ? O92 Cs6 O41 156.1(3) . 1_455 ? O92 Cs6 O59 123.2(3) . . ? O92 Cs6 O68 65.8(4) . 1_455 ? O92 Cs6 O71 100.6(3) . . ? O92 Cs6 O77 89.5(3) . . ? O92 Cs6 P3 140.8(3) . . ? O92 Cs6 O1W 75.4(4) . 4_456 ? P3 Cs6 Mo1 47.23(6) . . ? P3 Cs6 Mo3 51.30(7) . . ? O1W Cs6 Mo1 121.4(4) 4_456 . ? O1W Cs6 Mo3 79.8(4) 4_456 . ? O1W Cs6 O6 55.9(4) 4_456 1_455 ? O1W Cs6 O71 57.0(4) 4_456 . ? O1W Cs6 P3 119.4(4) 4_456 . ? Cs5 Cs7 O3 59.60(17) 1_455 . ? Cs5 Cs7 O7 146.7(2) 1_455 4_456 ? Cs5 Cs7 O43 168.2(2) 1_455 4_456 ? Cs5 Cs7 O73 115.07(19) 1_455 4_456 ? Cs5 Cs7 O5W 71.35(17) 1_455 4_456 ? Cs5 Cs7 O2W 91.9(2) 1_455 4_456 ? O3 Cs7 O7 149.1(3) . 4_456 ? O3 Cs7 O73 129.0(2) . 4_456 ? O3 Cs7 O5W 47.1(2) . 4_456 ? O7 Cs7 O73 40.14(17) 4_456 4_456 ? O7 Cs7 O5W 114.2(2) 4_456 4_456 ? O27 Cs7 Cs5 120.1(2) 4_456 1_455 ? O27 Cs7 O3 61.2(2) 4_456 . ? O27 Cs7 O7 92.4(2) 4_456 4_456 ? O27 Cs7 O43 52.8(2) 4_456 4_456 ? O27 Cs7 O73 107.9(2) 4_456 4_456 ? O27 Cs7 O5W 75.6(2) 4_456 4_456 ? O27 Cs7 O2W 147.8(3) 4_456 4_456 ? O43 Cs7 O3 114.0(2) 4_456 . ? O43 Cs7 O7 43.33(18) 4_456 4_456 ? O43 Cs7 O73 76.71(19) 4_456 4_456 ? O43 Cs7 O5W 112.4(2) 4_456 4_456 ? O43 Cs7 O2W 96.2(3) 4_456 4_456 ? O71 Cs7 Cs5 56.71(18) . 1_455 ? O71 Cs7 O3 75.3(2) . . ? O71 Cs7 O7 128.9(3) . 4_456 ? O71 Cs7 O27 100.4(3) . 4_456 ? O71 Cs7 O43 113.1(2) . 4_456 ? O71 Cs7 O73 149.4(3) . 4_456 ? O71 Cs7 O102 61.5(2) . 4_456 ? O71 Cs7 O5W 116.9(2) . 4_456 ? O71 Cs7 O3W 107.0(3) . 4_456 ? O71 Cs7 O2W 100.6(3) . 4_456 ? O73 Cs7 O5W 82.2(2) 4_456 4_456 ? O102 Cs7 Cs5 118.2(2) 4_456 1_455 ? O102 Cs7 O3 106.7(2) 4_456 . ? O102 Cs7 O7 76.7(2) 4_456 4_456 ? O102 Cs7 O27 71.7(2) 4_456 4_456 ? O102 Cs7 O43 52.2(2) 4_456 4_456 ? O102 Cs7 O73 116.6(2) 4_456 4_456 ? O102 Cs7 O5W 145.9(3) 4_456 4_456 ? O102 Cs7 O2W 97.6(3) 4_456 4_456 ? O3W Cs7 Cs5 56.86(19) 4_456 1_455 ? O3W Cs7 O3 95.0(3) 4_456 . ? O3W Cs7 O7 94.9(2) 4_456 4_456 ? O3W Cs7 O27 137.5(3) 4_456 4_456 ? O3W Cs7 O43 134.9(3) 4_456 4_456 ? O3W Cs7 O73 58.2(2) 4_456 4_456 ? O3W Cs7 O102 150.5(3) 4_456 4_456 ? O3W Cs7 O5W 63.3(2) 4_456 4_456 ? O3W Cs7 O2W 56.0(3) 4_456 4_456 ? O2W Cs7 O3 148.8(3) 4_456 . ? O2W Cs7 O7 55.4(2) 4_456 4_456 ? O2W Cs7 O73 48.8(2) 4_456 4_456 ? O2W Cs7 O5W 115.3(3) 4_456 4_456 ? Na2 Cs7 Cs5 92.71(18) 4_456 1_455 ? Na2 Cs7 O3 87.5(2) 4_456 . ? Na2 Cs7 O7 77.4(2) 4_456 4_456 ? Na2 Cs7 O27 93.0(2) 4_456 4_456 ? Na2 Cs7 O43 97.0(2) 4_456 4_456 ? Na2 Cs7 O71 149.3(3) 4_456 . ? Na2 Cs7 O73 41.67(17) 4_456 4_456 ? Na2 Cs7 O102 149.1(3) 4_456 4_456 ? Na2 Cs7 O5W 40.52(19) 4_456 4_456 ? Na2 Cs7 O3W 48.6(2) 4_456 4_456 ? Na2 Cs7 O2W 81.0(3) 4_456 4_456 ? Cs4 Na2 Cs5 148.45(19) . 4_456 ? Cs4 Na2 Mo3 90.94(15) . . ? Cs4 Na2 O17 83.1(2) . . ? Cs4 Na2 Cs7 113.6(2) . 4_556 ? Mo3 Na2 Cs5 116.45(13) . 4_456 ? O17 Na2 Cs5 115.7(2) . 4_456 ? O17 Na2 Mo3 23.12(16) . . ? O17 Na2 Cs7 163.0(3) . 4_556 ? O73 Na2 Cs4 86.0(2) . . ? O73 Na2 Cs5 115.3(2) . 4_456 ? O73 Na2 Mo3 73.9(2) . . ? O73 Na2 O17 95.1(3) . . ? O73 Na2 O3W 86.2(3) . . ? O73 Na2 Cs7 89.2(3) . 4_556 ? O5W Na2 Cs4 91.7(3) . . ? O5W Na2 Cs5 66.5(2) . 4_456 ? O5W Na2 Mo3 107.1(3) . . ? O5W Na2 O17 85.6(3) . . ? O5W Na2 O73 177.4(4) . . ? O5W Na2 O3W 96.3(3) . . ? O5W Na2 Cs7 90.8(3) . 4_556 ? O3W Na2 Cs4 168.4(3) . . ? O3W Na2 Cs5 43.1(2) . 4_456 ? O3W Na2 Mo3 78.7(2) . . ? O3W Na2 O17 89.1(3) . . ? O3W Na2 Cs7 74.8(3) . 4_556 ? Cs7 Na2 Cs5 48.23(13) 4_556 4_456 ? Cs7 Na2 Mo3 149.4(2) 4_556 . ? O1 Na3 Cs3 50.4(3) . . ? O1 Na3 O76 95.5(4) . . ? O1 Na3 O94 98.7(4) . . ? O1 Na3 O95 101.5(4) . . ? O72 Na3 Cs3 131.7(4) . . ? O72 Na3 O1 177.4(6) . . ? O72 Na3 O76 86.6(4) . . ? O72 Na3 O94 78.7(4) . . ? O72 Na3 O95 77.5(4) . . ? O72 Na3 O4W 100.4(5) . . ? O76 Na3 Cs3 45.1(2) . . ? O94 Na3 Cs3 136.5(4) . . ? O94 Na3 O76 141.6(4) . . ? O94 Na3 O95 63.5(4) . . ? O95 Na3 Cs3 141.2(3) . . ? O95 Na3 O76 146.7(4) . . ? O4W Na3 Cs3 68.0(3) . . ? O4W Na3 O1 78.8(4) . . ? O4W Na3 O76 70.9(4) . . ? O4W Na3 O94 77.2(4) . . ? O4W Na3 O95 140.4(5) . . ? Na1 O1W Cs5 82.3(6) . 4_456 ? Na1 O1W Cs6 117.4(8) . 4_556 ? Cs6 O1W Cs5 57.3(3) 4_556 4_456 ? C49 O109 Na1 125.8(16) . 4_556 ? O111 C72 C68 96.7(14) . . ? O112 C72 C68 111.0(14) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C71 1.562(16) 3_656 ? C1 O2 1.404(14) . ? C1 O98 1.417(16) 3_656 ? C2 C3 1.59(2) . ? C2 O4 1.32(3) . ? C2 O110 1.31(3) . ? C3 C4 1.49(2) . ? C3 O5 1.473(16) . ? C4 C5 1.48(2) . ? C4 O2 1.424(15) . ? C5 C6 1.561(17) . ? C5 O12 1.422(16) . ? C6 C7 1.52(2) . ? C6 O10 1.444(18) . ? C7 O5 1.388(19) . ? C7 O8 1.417(17) . ? C8 C9 1.523(19) . ? C8 O14 1.35(2) . ? C8 O106 1.36(3) . ? C9 C10 1.52(2) . ? C9 O15 1.428(19) . ? C10 C11 1.44(3) . ? C10 O8 1.445(18) . ? C11 C12 1.54(2) . ? C11 O20 1.42(2) . ? C12 C13 1.530(19) . ? C12 O18 1.40(2) . ? C13 O15 1.45(2) . ? C13 O22 1.387(18) . ? C14 C15 1.47(3) . ? C14 O24 1.48(2) . ? C15 C16 1.56(3) . ? C15 O25 1.465(17) . ? C16 C17 1.42(3) . ? C16 O22 1.414(17) . ? C17 C18 1.55(2) . ? C17 O30 1.44(2) . ? C18 C19 1.47(2) . ? C18 O28 1.36(2) . ? C19 O25 1.44(2) . ? C19 O32 1.409(18) . ? C20 C21 1.55(2) . ? C20 O34 1.439(19) . ? C21 C22 1.46(2) . ? C21 O35 1.436(17) . ? C22 C23 1.51(2) . ? C22 O32 1.432(16) . ? C23 C24 1.520(19) . ? C23 O40 1.439(19) . ? C24 C25 1.54(2) . ? C24 O38 1.40(2) . ? C25 O35 1.399(19) . ? C25 O93 1.452(16) 3_656 ? C26 C27 1.46(3) . ? C26 C61 1.48(2) 3_656 ? C26 O42 1.47(2) . ? C27 C28 1.52(3) . ? C27 O46 1.43(2) . ? C28 C29 1.56(2) . ? C28 O91 1.43(2) 3_656 ? C29 O44 1.431(19) . ? C30 C31 1.55(3) . ? C30 O46 1.39(2) . ? C30 O55 1.39(3) . ? C31 C32 1.48(3) . ? C31 O48 1.38(3) . ? C32 C33 1.49(3) . ? C32 O50 1.44(2) . ? C33 C34 1.60(3) . ? C33 O52 1.46(2) . ? C34 C35 1.54(3) . ? C34 O55 1.39(2) . ? C35 O54 1.38(2) . ? C36 C37 1.56(2) . ? C36 C41 1.53(2) 3_656 ? C36 O58 1.38(2) . ? C37 O52 1.414(19) . ? C37 O105 1.37(2) . ? C38 C39 1.48(2) . ? C38 O60 1.351(17) . ? C39 C40 1.56(2) . ? C39 O105 1.478(18) 3_646 ? C40 C41 1.51(3) . ? C40 O64 1.439(17) . ? C41 O62 1.40(2) . ? C42 C47 1.50(2) . ? C42 O64 1.379(18) . ? C42 O65 1.47(2) . ? C43 C44 1.44(2) . ? C43 C45 1.59(2) . ? C43 O65 1.440(18) . ? C44 O68 1.44(2) . ? C44 O107 1.35(3) . ? C45 C46 1.47(2) . ? C45 O70 1.426(15) . ? C46 C47 1.53(2) . ? C46 O72 1.478(17) . ? C47 O74 1.48(2) . ? C48 C53 1.503(17) . ? C48 O70 1.417(15) . ? C48 O75 1.399(15) . ? C49 C50 1.494(19) . ? C49 O78 1.35(2) . ? C49 O109 1.14(3) . ? C50 C51 1.538(18) . ? C50 O75 1.432(15) . ? C51 C52 1.505(17) . ? C51 O80 1.418(14) . ? C52 C53 1.561(16) . ? C52 O82 1.456(14) . ? C53 O84 1.405(15) . ? C54 C59 1.484(18) . ? C54 O80 1.433(15) . ? C54 O85 1.457(16) . ? C55 C56 1.48(2) . ? C55 O87 1.44(2) . ? C55 O108 1.34(3) . ? C56 C57 1.53(2) . ? C56 O85 1.465(18) . ? C57 C58 1.54(2) . ? C57 O88 1.391(18) . ? C58 C59 1.50(2) . ? C58 O89 1.466(17) . ? C59 O90 1.424(17) . ? C60 C61 1.50(2) . ? C60 O88 1.389(17) . ? C60 O91 1.47(2) . ? C61 O101 1.46(2) . ? C62 C63 1.49(2) . ? C62 O92 1.41(2) . ? C63 C64 1.574(19) . ? C63 O96 1.439(16) . ? C64 C65 1.489(18) . ? C64 O93 1.438(16) . ? C65 C66 1.541(17) . ? C65 O94 1.385(16) . ? C66 C67 1.530(19) . ? C66 O95 1.429(16) . ? C67 O96 1.412(16) . ? C67 O97 1.418(16) . ? C68 C69 1.559(18) . ? C68 O98 1.459(19) . ? C68 C72 1.59(2) . ? C69 C70 1.498(18) . ? C69 O97 1.408(17) . ? C70 C71 1.509(19) . ? C70 O99 1.479(14) . ? C71 O100 1.411(15) . ? Cs1 Mo5 3.9348(11) . ? Cs1 O7 3.325(8) . ? Cs1 O10 3.510(9) 3_656 ? Cs1 O13 3.703(7) . ? Cs1 O20 3.253(10) 3_656 ? Cs1 O21 3.078(7) . ? Cs1 O37 3.126(7) . ? Cs1 O61 3.182(8) . ? Cs1 O86 3.177(8) . ? Cs1 O101 3.196(10) 1_565 ? Cs1 O103 3.292(7) . ? Cs1 P1 4.102(3) . ? Cs2 Mo6 3.9960(11) . ? Cs2 Mo7 4.3161(11) . ? Cs2 O33 3.697(7) 1_455 ? Cs2 O36 3.228(8) . ? Cs2 O45 3.003(8) 1_455 ? Cs2 O49 3.175(7) . ? Cs2 O67 2.907(7) . ? Cs2 O81 3.142(8) 1_455 ? Cs2 O82 3.443(8) 4_456 ? Cs2 O100 3.069(9) 4_456 ? Cs2 P3 4.204(2) . ? Cs3 Mo5 3.8169(11) . ? Cs3 Mo10 3.7977(12) . ? Cs3 O1 3.283(8) . ? Cs3 O21 3.133(6) . ? Cs3 O28 3.141(11) . ? Cs3 O53 3.275(7) . ? Cs3 O58 3.020(10) . ? Cs3 O61 3.258(9) . ? Cs3 O76 3.006(9) . ? Cs3 O83 3.129(7) . ? Cs3 O103 2.990(7) . ? Cs3 O104 3.256(7) . ? Cs4 O1 3.180(8) . ? Cs4 O17 3.266(7) . ? Cs4 O23 3.219(9) . ? Cs4 O57 3.767(7) . ? Cs4 O72 3.232(9) . ? Cs4 O73 3.289(8) . ? Cs4 O76 3.204(9) . ? Cs4 O83 2.998(7) . ? Cs4 O84 3.417(8) . ? Cs4 O95 3.142(10) . ? Cs4 O5W 3.433(8) . ? Cs4 Na2 2.440(5) . ? Cs5 O3 3.216(8) 1_655 ? Cs5 O6 3.338(8) . ? Cs5 O41 3.156(8) . ? Cs5 O45 3.770(8) . ? Cs5 O49 3.658(7) 1_655 ? Cs5 O51 2.839(8) . ? Cs5 O56 3.034(7) 1_655 ? Cs5 O71 2.969(8) 1_655 ? Cs5 O3W 3.019(9) 4_556 ? Cs5 Cs6 3.271(7) 1_655 ? Cs5 Cs7 3.208(6) 1_655 ? Cs5 O1W 3.500(19) 4_556 ? Mo1 O1 1.736(8) . ? Mo1 O9 1.717(7) . ? Mo1 O53 1.927(7) . ? Mo1 O57 2.319(7) . ? Mo1 O59 2.269(7) . ? Mo1 O77 1.935(7) . ? Mo1 Cs6 4.245(5) . ? Mo2 O19 1.914(7) . ? Mo2 O33 2.361(7) . ? Mo2 O43 2.307(7) . ? Mo2 O45 1.707(7) . ? Mo2 O51 1.906(7) . ? Mo2 O102 1.686(8) . ? Mo2 Cs7 4.267(5) 4_556 ? Mo3 O16 1.900(7) . ? Mo3 O17 1.705(7) . ? Mo3 O56 2.408(6) . ? Mo3 O57 2.192(7) . ? Mo3 O71 1.713(7) . ? Mo3 O77 1.923(7) . ? Mo3 Cs6 4.234(6) . ? Mo3 Cs7 4.307(5) . ? Mo3 Na2 3.682(5) . ? Mo4 O11 2.263(7) . ? Mo4 O13 2.355(7) . ? Mo4 O31 1.702(8) . ? Mo4 O39 1.938(8) . ? Mo4 O61 1.720(8) . ? Mo4 O104 1.920(8) . ? Mo5 O21 2.245(7) . ? Mo5 O37 1.929(7) . ? Mo5 O53 1.895(7) . ? Mo5 O66 2.321(7) . ? Mo5 O79 1.712(7) . ? Mo5 O103 1.721(7) . ? Mo6 O36 1.711(7) . ? Mo6 O37 1.907(7) . ? Mo6 O47 1.704(7) . ? Mo6 O63 2.327(6) . ? Mo6 O66 2.212(7) . ? Mo6 O67 1.915(7) . ? Mo7 O3 1.707(8) . ? Mo7 O16 1.915(7) . ? Mo7 O56 2.321(7) . ? Mo7 O63 2.316(7) . ? Mo7 O67 1.918(7) . ? Mo7 O69 1.699(7) . ? Mo7 Cs7 4.427(5) . ? Mo8 Na1 3.648(9) 4_556 ? Mo8 O6 1.701(8) . ? Mo8 O23 1.915(8) . ? Mo8 O27 1.680(8) . ? Mo8 O29 2.220(7) . ? Mo8 O43 2.375(7) . ? Mo8 O51 1.950(7) . ? Mo8 Cs7 4.289(5) 4_556 ? Mo9 O13 2.199(7) . ? Mo9 O19 1.935(7) . ? Mo9 O33 2.352(7) . ? Mo9 O39 1.928(8) . ? Mo9 O81 1.692(8) . ? Mo9 O86 1.707(8) . ? Mo10 O23 1.934(8) . ? Mo10 O26 1.725(8) . ? Mo10 O29 2.292(7) . ? Mo10 O76 1.733(8) . ? Mo10 O83 2.296(7) . ? Mo10 O104 1.902(8) . ? Na1 O6 2.592(12) 4_456 ? Na1 O69 2.385(11) . ? Na1 O75 2.502(11) 4_456 ? Na1 O3W 2.718(13) . ? Na1 O2W 2.350(14) . ? Na1 Cs6 4.947(10) 4_556 ? Na1 Cs7 4.413(9) 4_556 ? Na1 O1W 2.45(2) . ? Na1 O109 2.60(2) 4_456 ? O1 Na3 2.388(11) . ? O3 Cs7 3.264(9) . ? O6 Cs6 3.572(10) 1_655 ? O7 P1 1.552(8) . ? O7 Cs7 3.563(9) 4_556 ? O11 P2 1.512(7) . ? O13 P1 1.543(7) . ? O17 Na2 2.482(8) . ? O21 P4 1.532(7) . ? O27 Cs7 3.183(10) 4_556 ? O29 P2 1.560(7) . ? O33 P2 1.535(8) . ? O41 P2 1.525(8) . ? O41 Cs6 3.211(9) 1_655 ? O43 P1 1.544(7) . ? O43 Cs7 3.215(9) 4_556 ? O49 P3 1.541(7) . ? O56 P3 1.559(7) . ? O57 P4 1.547(7) . ? O59 P3 1.518(7) . ? O59 Cs6 3.240(8) . ? O63 P4 1.544(7) . ? O66 P3 1.540(7) . ? O68 Cs6 3.22(2) 1_655 ? O71 Cs6 3.623(10) . ? O71 Cs7 3.037(9) . ? O72 Na3 2.202(12) . ? O73 P4 1.543(7) . ? O73 Cs7 3.586(8) 4_556 ? O73 Na2 2.384(8) . ? O76 Na3 2.874(13) . ? O77 Cs6 3.148(8) . ? O83 P1 1.492(7) . ? O92 Cs6 3.147(14) . ? O94 Na3 2.527(13) . ? O95 Na3 2.869(13) . ? O102 Cs7 3.173(10) 4_556 ? O5W Cs7 3.610(10) 4_556 ? O5W Na2 2.346(10) . ? O3W Cs7 3.132(10) 4_556 ? O3W Na2 2.434(10) . ? O2W Cs7 3.221(13) 4_556 ? P1 Cs7 3.935(6) 4_556 ? P3 Cs6 4.022(5) . ? Cs6 O1W 3.32(2) 4_456 ? Cs7 Na2 2.710(7) 4_456 ? Na3 O4W 2.332(13) . ? C72 O111 1.47(2) . ? C72 O112 1.51(2) . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.947(18) 2 0.053(18) 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 -0.676 0.115 0.149 487.2 81.9 ? 2 0.052 -0.051 0.305 15.7 11.4 ? 3 0.025 -0.082 0.491 50.6 16.8 ? 4 -0.274 -0.115 0.649 487.2 81.8 ? 5 0.000 -0.240 0.750 462.1 204.6 ? 6 -0.955 0.385 0.851 487.2 86.4 ? 7 -0.025 0.418 0.009 50.6 16.4 ? 8 -0.052 0.449 0.195 15.7 11.5 ? 9 -0.861 0.615 0.351 487.2 86.3 ? 10 0.500 -0.307 0.250 462.1 208.7 ? 11 0.475 0.082 0.991 50.6 15.2 ? 12 0.448 0.051 0.805 15.7 11.6 ? 13 0.525 0.582 0.509 50.6 15.6 ? 14 0.552 0.551 0.695 15.7 11.3 ?