#------------------------------------------------------------------------------ #$Date: 2020-01-03 03:50:14 +0200 (Fri, 03 Jan 2020) $ #$Revision: 246445 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125710.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_7125710 loop_ _publ_author_name 'Xu, Ming' 'Wang, Ting' 'Li, Fengyan' 'Xu, Wenjuan' 'Zheng, Yue' 'Xu, Lin' _publ_section_title ; Water-soluble titanium-polyoxomolybdate with external \m3 bridging oxygen coordination on a lacunary Keggin structure ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC07767G _journal_year 2020 _chemical_formula_moiety 'K6 Mo18 O78 P2 Ti2, 10(O)' _chemical_formula_sum 'K6 Mo18 O88 P2 Ti2' _chemical_formula_weight 3527.26 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_primary iterative _audit_creation_date 2019-05-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-11-09 deposited with the CCDC. 2019-12-19 downloaded from the CCDC. ; _cell_angle_alpha 103.174(3) _cell_angle_beta 110.846(3) _cell_angle_gamma 94.834(3) _cell_formula_units_Z 1 _cell_length_a 12.3750(4) _cell_length_b 13.5901(5) _cell_length_c 16.7251(7) _cell_measurement_reflns_used 9864 _cell_measurement_temperature 273 _cell_measurement_theta_max 25.124 _cell_measurement_theta_min 2.583 _cell_volume 2516.86(18) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 273.0 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.829 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_unetI/netI 0.0607 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.829 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 19103 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.829 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.373 _diffrn_reflns_theta_min 3.488 _exptl_absorpt_coefficient_mu 2.690 _exptl_absorpt_correction_T_max 0.68 _exptl_absorpt_correction_T_min 0.53 _exptl_absorpt_process_details ad _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.327 _exptl_crystal_description block _exptl_crystal_F_000 1648 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _refine_diff_density_max 2.753 _refine_diff_density_min -1.313 _refine_diff_density_rms 0.193 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 513 _refine_ls_number_reflns 11489 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0688 _refine_ls_R_factor_gt 0.0515 _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^)+(0.0755P)^2^+9.0024P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1452 _refine_ls_wR_factor_ref 0.1618 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8762 _reflns_number_total 11489 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 190124-2_sq.res created by SHELXL-2014/7 TITL 190124-2 in P-1 #2 REM reset to P-1 #2 CELL 0.71073 12.375 13.5901 16.7251 103.174 110.846 94.834 ZERR 1 0.0004 0.0005 0.0007 0.003 0.003 0.003 LATT 1 SFAC K Mo O P Ti UNIT 6 18 88 2 2 L.S. 5 0 76 PLAN 1 SIZE 0.23 0.18 0.15 TEMP -0.15 ABIN fmap 2 acta OMIT -1 -2 2 OMIT -7 -11 15 OMIT -6 -10 11 OMIT -6 -10 13 OMIT -6 -12 14 REM REM REM WGHT 0.075500 9.002399 FVAR 0.05032 MO1 2 0.575596 0.464267 0.237626 11.00000 0.02347 0.03523 = 0.03914 0.01048 0.00674 0.00248 MO2 2 0.574935 0.239556 0.287897 11.00000 0.02823 0.03830 = 0.04033 0.01446 0.00379 0.01134 MO3 2 0.327590 0.127367 0.336602 11.00000 0.04167 0.03352 = 0.03082 0.01659 0.00584 0.00942 MO4 2 0.108966 0.255813 0.336771 11.00000 0.04177 0.03937 = 0.03072 0.01564 0.01627 0.00878 MO5 2 0.098365 0.499196 0.269840 11.00000 0.03806 0.02993 = 0.03128 0.00882 0.01461 0.01178 MO6 2 0.323513 0.600563 0.219114 11.00000 0.03037 0.02258 = 0.03867 0.00636 0.00848 0.00403 MO7 2 0.281837 0.344557 0.039082 11.00000 0.02706 0.02937 = 0.02407 0.00909 0.00806 0.00542 MO8 2 0.279301 0.122208 0.100005 11.00000 0.03157 0.02310 = 0.02731 0.00538 0.00718 0.00677 MO9 2 0.041858 0.238619 0.090813 11.00000 0.02362 0.02618 = 0.02357 0.00764 0.00393 0.00236 TI1 5 0.086260 0.456508 0.069378 11.00000 0.02732 0.03215 = 0.02799 0.01492 0.00613 0.00797 K1 1 0.674484 0.499801 0.510719 11.00000 0.11051 0.07905 = 0.05996 0.01481 0.01150 0.01212 K2 1 -0.243565 0.126104 -0.150280 11.00000 0.09664 0.03439 = 0.05425 0.00947 -0.00860 0.00690 K3 1 0.200219 -0.107263 -0.144554 11.00000 0.08570 0.10451 = 0.07556 -0.00514 0.03111 -0.00269 P1 4 0.321966 0.353754 0.262353 11.00000 0.02317 0.02108 = 0.02093 0.00509 0.00432 0.00417 O1 3 0.618538 0.331685 0.227195 11.00000 0.03059 0.04090 = 0.05395 0.01609 0.01378 0.00943 O2 3 0.432162 0.383070 0.106745 11.00000 0.02562 0.03332 = 0.03264 0.01011 0.00884 0.00623 O3 3 0.465285 0.556998 0.232050 11.00000 0.02923 0.02512 = 0.04573 0.00895 0.00799 -0.00143 O4 3 0.663725 0.519200 0.347660 11.00000 0.03959 0.05448 = 0.04272 0.00558 0.00304 0.00405 O5 3 0.651948 0.510493 0.183350 11.00000 0.03596 0.05394 = 0.06184 0.02512 0.02164 0.00384 O6 3 0.454227 0.365584 0.283930 11.00000 0.02608 0.03023 = 0.03050 0.00872 0.00529 0.00588 O7 3 0.464310 0.165608 0.316112 11.00000 0.03438 0.04467 = 0.04062 0.02146 0.00611 0.00656 O8 3 0.431756 0.171814 0.154471 11.00000 0.03029 0.03619 = 0.03499 0.00687 0.00944 0.00829 O9 3 0.662657 0.310403 0.394461 11.00000 0.03967 0.06034 = 0.04409 0.01358 0.00070 0.00664 O10 3 0.654892 0.148638 0.264278 11.00000 0.04136 0.05845 = 0.06155 0.02065 0.01144 0.02695 O11 3 0.165759 0.129922 0.319646 11.00000 0.04732 0.04104 = 0.03577 0.01524 0.01247 0.00665 O12 3 0.256114 0.092998 0.190956 11.00000 0.03417 0.02404 = 0.03745 0.01388 0.01113 0.00238 O13 3 0.387573 0.182857 0.449550 11.00000 0.06880 0.05778 = 0.03355 0.01972 0.00560 0.01643 O14 3 0.324083 -0.001446 0.327279 11.00000 0.05642 0.03762 = 0.05206 0.02339 0.01315 0.01549 O15 3 0.290040 0.293556 0.320008 11.00000 0.03920 0.03127 = 0.02886 0.01347 0.01076 0.01163 O16 3 0.088163 0.387426 0.315155 11.00000 0.05587 0.04112 = 0.03528 0.01724 0.02553 0.01592 O17 3 0.047970 0.211544 0.190062 11.00000 0.03634 0.02785 = 0.02953 0.01188 0.01121 0.00095 O18 3 0.186814 0.304540 0.449043 11.00000 0.07073 0.05268 = 0.02915 0.01442 0.02108 0.00901 O19 3 -0.027831 0.208379 0.328655 11.00000 0.05030 0.05523 = 0.05620 0.02746 0.02581 0.00247 O20 3 0.147097 0.569508 0.189116 11.00000 0.03711 0.02959 = 0.03271 0.01075 0.01100 0.01130 O21 3 0.051879 0.385552 0.147141 11.00000 0.02910 0.02593 = 0.02341 0.01022 0.00767 0.00824 O22 3 0.178475 0.592236 0.366947 11.00000 0.05862 0.04277 = 0.03492 0.00614 0.01502 0.00993 O23 3 -0.039427 0.527235 0.241955 11.00000 0.04343 0.05027 = 0.05798 0.01962 0.02326 0.01883 O24 3 0.286142 0.459342 0.278714 11.00000 0.03291 0.02468 = 0.02641 0.00724 0.00573 0.00291 O26 3 0.359658 0.675970 0.324138 11.00000 0.05218 0.03883 = 0.05180 -0.00061 0.01525 0.00315 O27 3 0.320713 0.687132 0.160188 11.00000 0.04781 0.03896 = 0.06638 0.02574 0.02352 0.01185 O28 3 0.270361 0.205461 0.009225 11.00000 0.03344 0.03589 = 0.02514 0.00459 0.00594 0.00621 O29 3 0.098154 0.320339 0.012397 11.00000 0.02609 0.03665 = 0.02190 0.01117 0.00296 0.00762 O30 3 0.254044 0.475246 0.103067 11.00000 0.02441 0.02622 = 0.02686 0.00982 0.00849 0.00353 O31 3 0.269070 0.370985 -0.057861 11.00000 0.04721 0.04695 = 0.03193 0.01831 0.01661 0.00772 O32 3 0.254774 0.291092 0.161795 11.00000 0.02620 0.02360 = 0.01786 0.00420 0.00249 0.00540 O33 3 0.100619 0.129904 0.046238 11.00000 0.03038 0.02104 = 0.03262 0.00652 0.00770 0.00049 O34 3 0.269171 0.005036 0.031239 11.00000 0.05484 0.02555 = 0.03773 -0.00062 0.01670 0.01005 O35 3 -0.103845 0.207006 0.022369 11.00000 0.02655 0.03705 = 0.04182 0.01074 0.00449 0.00028 O36 3 -0.008701 0.027648 -0.137673 11.00000 0.09843 0.05598 = 0.04408 0.00848 0.01321 -0.01530 O37 3 0.187290 -0.310885 -0.189805 11.00000 0.06916 0.08904 = 0.13101 0.03996 0.05760 0.03096 O39 3 0.506552 0.610575 0.469135 11.00000 0.09564 O45 3 -0.077778 0.466649 0.016610 11.00000 0.03074 0.06531 = 0.06069 0.04687 0.01425 0.01530 O38 3 0.340114 0.253218 0.614124 11.00000 0.21513 0.10244 = 0.11030 0.02489 0.05018 0.04702 O40 3 -0.107650 0.639184 0.396435 11.00000 0.14843 O41 3 -0.160915 0.688537 0.242690 11.00000 0.04293 0.04258 = 0.02400 0.00170 -0.00099 0.01604 O42 3 0.052627 0.747906 0.169700 11.00000 0.13575 0.06831 = 0.04989 0.00447 0.01247 0.03622 O43 3 -0.245827 0.404616 0.058457 11.00000 0.04146 0.05379 = 0.06410 0.02852 0.03870 0.01996 O44 3 -0.047952 0.070394 -0.296467 11.00000 0.16497 0.08669 = 0.09974 0.01070 0.05897 -0.01468 HKLF 4 REM 190124-2 in P-1 #2 REM R1 = 0.0515 for 8762 Fo > 4sig(Fo) and 0.0688 for all 11489 data REM 513 parameters refined using 0 restraints END WGHT 0.0755 9.0088 REM Highest difference peak 2.753, deepest hole -1.313, 1-sigma level 0.193 Q1 1 -0.4716 0.0613 -0.2191 11.00000 0.05 2.75 REM The information below was added by Olex2. REM REM R1 = 0.0515 for 8762 Fo > 4sig(Fo) and 0.0688 for all 19110 data REM n/a parameters refined using n/a restraints REM Highest difference peak 2.75, deepest hole -1.31 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0688 REM R1_gt = 0.0515 REM wR_ref = 0.1618 REM GOOF = 1.040 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 19110 REM Reflections_gt = 8762 REM Parameters = n/a REM Hole = -1.31 REM Peak = 2.75 REM Flack = n/a ; _cod_data_source_file c9cc07767g2.cif _cod_data_source_block 190124-2_sq _cod_original_cell_volume 2516.86(17) _cod_database_code 7125710 _shelx_shelxl_version_number 2014/7 _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 0.688 _shelx_estimated_absorpt_t_min 0.577 _olex2_refinement_description ; ; _shelx_fab_file ; -16 4 13 0.2422 -0.1464 -16 5 3 1.2468 0.0061 -16 5 4 -2.2444 0.0340 -16 5 5 2.1869 -0.0772 -16 5 6 0.8227 0.0754 -16 5 7 -0.5809 -0.0379 -16 5 8 0.4936 0.0538 -16 5 9 1.3715 0.0795 -16 5 10 -2.2493 0.0106 -16 5 11 3.0500 0.1308 -16 5 12 0.2397 0.1978 -16 6 2 2.0025 0.1681 -16 6 3 0.1176 0.0422 -16 6 4 -1.6221 0.0490 -16 6 5 1.4511 0.0810 -16 6 6 -0.0140 -0.0208 -16 6 7 -0.8181 0.0274 -16 6 8 -1.0263 -0.0312 -16 6 9 -1.3227 0.0293 -16 6 10 -2.0144 -0.0571 -16 6 11 -0.9315 -0.0547 -16 7 3 -2.1093 0.0881 -16 7 4 -1.3238 -0.1086 -16 7 5 -0.5138 0.0180 -16 7 6 1.0259 -0.0336 -16 7 7 1.4539 0.0666 -16 7 8 0.4775 -0.1739 -15 -4 12 -0.9966 -0.0770 -15 -4 13 4.2425 -0.0638 -15 -4 14 2.1553 -0.0622 -15 -4 15 1.8079 -0.0348 -15 -2 5 1.9642 -0.1424 -15 -2 6 -0.3042 0.1036 -15 -2 7 2.6912 0.0474 -15 -2 8 0.4872 0.0422 -15 -2 9 -0.7106 0.0640 -15 -2 10 3.7291 0.0090 -15 -2 11 -2.8830 0.0930 -15 -2 12 5.9988 0.0776 -15 -1 3 1.4529 0.2003 -15 -1 4 -3.2466 -0.0802 -15 -1 5 1.0751 -0.0219 -15 -1 6 -3.6387 -0.1855 -15 -1 7 -0.5019 -0.0194 -15 -1 8 0.2254 -0.0694 -15 -1 9 -3.9532 0.0431 -15 -1 10 1.9666 -0.0583 -15 -1 11 -4.3134 0.1030 -15 -1 12 3.6519 -0.0655 -15 -1 13 -3.0580 -0.0096 -15 0 1 2.1366 -0.0652 -15 0 2 0.2972 -0.1821 -15 0 3 1.0238 0.0086 -15 0 4 -1.0459 0.0416 -15 0 5 0.6645 0.0045 -15 0 6 0.0580 -0.0323 -15 0 7 -0.3368 -0.0450 -15 0 8 1.9267 -0.0872 -15 0 9 -2.6935 0.0101 -15 0 10 2.9468 -0.0598 -15 0 11 -2.7127 -0.0218 -15 0 12 2.5297 -0.0053 -15 0 13 -1.8756 -0.0571 -15 0 14 1.9072 0.0211 -15 1 1 2.2400 -0.1697 -15 1 2 -0.6460 -0.2235 -15 1 3 0.1337 -0.0193 -15 1 4 -1.3953 -0.0622 -15 1 5 -2.8270 0.1684 -15 1 6 -0.5927 -0.0236 -15 1 7 -1.9883 0.0055 -15 1 8 1.8462 0.0226 -15 1 9 -2.8533 -0.0451 -15 1 10 0.1283 -0.0356 -15 1 11 -0.1443 0.0429 -15 1 12 -0.7736 -0.0474 -15 1 13 -1.2655 -0.0155 -15 1 14 -2.3767 0.0046 -15 1 15 -1.4269 0.0677 -15 2 1 4.3304 -0.1134 -15 2 2 0.9929 0.2847 -15 2 3 2.5316 -0.2204 -15 2 4 3.7336 0.2149 -15 2 5 -0.4155 -0.0810 -15 2 6 0.3642 0.1654 -15 2 7 0.1533 -0.1213 -15 2 8 1.1832 -0.0118 -15 2 9 0.3212 -0.1865 -15 2 10 -0.5893 -0.0602 -15 2 11 1.5581 -0.0939 -15 2 12 0.9469 -0.0271 -15 2 13 1.2722 0.0039 -15 2 14 -0.9389 0.0394 -15 2 15 -0.6210 0.0316 -15 2 16 -1.0481 0.0300 -15 3 1 -2.4145 0.1971 -15 3 2 0.1043 -0.0389 -15 3 3 -0.1660 0.0722 -15 3 4 0.6158 -0.1265 -15 3 5 1.1154 -0.0452 -15 3 6 0.1735 0.0577 -15 3 7 -1.0524 0.0323 -15 3 8 0.1411 0.1090 -15 3 9 0.7797 0.0563 -15 3 10 -3.0049 0.0257 -15 3 11 0.6146 0.0614 -15 3 12 0.8088 -0.0204 -15 3 13 0.2621 0.0652 -15 3 14 0.6241 -0.0146 -15 3 15 1.8626 0.0022 -15 3 16 1.6432 0.2058 -15 4 1 -3.4274 0.4815 -15 4 2 2.1989 -0.0646 -15 4 3 -1.8078 0.1977 -15 4 4 0.4312 0.1253 -15 4 5 -1.3259 0.0518 -15 4 6 0.4681 -0.0634 -15 4 7 -1.6109 0.0715 -15 4 8 0.0004 0.0034 -15 4 9 0.5383 0.0014 -15 4 10 -1.6880 0.0820 -15 4 11 -0.2179 -0.0295 -15 4 12 1.5064 0.1092 -15 4 13 0.1008 0.0378 -15 4 14 -0.0213 0.1702 -15 4 15 -0.4519 -0.0145 -15 5 1 -5.1582 -0.0076 -15 5 2 1.1610 -0.3330 -15 5 3 -2.2873 -0.0693 -15 5 4 1.6122 -0.1363 -15 5 5 -3.8649 0.0898 -15 5 6 3.5229 -0.0249 -15 5 7 -2.3609 0.0750 -15 5 8 -0.0776 -0.0523 -15 5 9 1.4851 0.0208 -15 5 10 -2.3692 -0.0493 -15 5 11 -1.8042 -0.1485 -15 5 12 -0.1862 -0.0992 -15 5 13 -0.0003 -0.1925 -15 6 1 -3.8507 -0.3005 -15 6 2 0.8201 0.3447 -15 6 3 -1.0283 -0.2448 -15 6 4 -0.7703 0.0170 -15 6 5 -1.3223 -0.0958 -15 6 6 0.8845 0.0584 -15 6 7 0.9837 -0.0040 -15 6 8 0.3954 0.0566 -15 6 9 3.8172 0.0135 -15 6 10 0.9048 0.0577 -15 6 11 1.5555 0.0360 -15 6 12 0.6799 -0.0544 -15 7 1 -2.3616 -0.0905 -15 7 2 3.0761 0.2121 -15 7 3 1.1834 0.0721 -15 7 4 0.6354 0.0940 -15 7 5 0.1632 -0.0581 -15 7 6 -3.1372 -0.0478 -15 7 7 2.2659 0.1140 -15 7 8 -3.2280 0.0203 -15 7 9 -0.1266 0.1058 -15 7 10 0.4345 0.1106 -15 7 11 1.2929 0.1411 -15 8 1 -2.3644 0.2568 -15 8 2 0.0168 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9 -1.5492 -0.1096 11 2 0 -2.2964 -0.0777 11 2 1 -1.4645 0.2012 11 2 2 1.2011 -0.0616 11 2 3 0.4935 -0.0537 11 2 4 -2.6939 0.1115 11 2 5 -0.9151 0.1054 11 2 6 -1.1251 -0.0007 11 2 7 0.3560 0.1659 11 3 0 -0.3267 -0.2948 11 3 1 -0.0502 -0.0451 11 3 2 1.2064 -0.1566 11 3 3 2.6248 -0.0559 11 3 4 -2.1071 -0.0950 11 3 5 -0.8403 0.0125 11 3 6 -1.2940 -0.0184 11 4 0 -4.2640 0.0922 11 4 4 -0.8041 0.0004 11 4 5 1.6352 0.1407 11 4 6 0.6175 -0.0320 11 5 0 -2.2444 0.2857 11 5 1 -0.6394 -0.0285 11 5 5 -0.1253 -0.0479 11 6 0 0.5691 -0.3315 11 6 1 2.6604 -0.0160 11 6 2 -2.6107 -0.1415 11 7 0 0.1319 -0.2636 11 7 1 3.7771 0.0660 11 7 2 -2.7011 -0.0346 11 7 3 3.1214 0.0663 11 8 0 -0.9301 -0.1340 11 8 1 -0.7103 -0.1554 11 8 2 -3.2817 -0.0883 11 8 3 0.8521 -0.1563 11 9 0 -0.7660 0.4582 12 -11 0 0.4260 0.0013 12 -11 1 -0.1287 -0.1468 12 -11 2 1.0119 -0.0958 12 -11 3 -0.0516 0.0690 12 -10 0 -2.2546 0.1973 12 -10 1 1.5985 0.1433 12 -10 2 1.1287 0.1590 12 -10 3 0.1124 -0.1270 12 -10 4 0.5032 0.0793 12 -9 0 -0.1926 0.0480 12 -9 1 -2.1912 -0.3278 12 -9 2 0.6494 -0.0627 12 -9 3 0.3693 -0.1693 12 -9 4 -1.7410 -0.0074 12 -9 5 2.0153 -0.0232 12 -8 0 -3.7453 -0.0804 12 -8 1 0.9021 0.0698 12 -8 2 -0.2146 -0.1493 12 -8 3 0.7752 0.2090 12 -8 4 -2.6214 -0.0718 12 -8 5 3.0895 0.0870 12 -8 6 -3.1669 0.2222 12 -7 0 -4.3111 0.1801 12 -7 1 1.5539 0.0709 12 -7 2 -1.9482 -0.0374 12 -7 3 2.3443 0.0598 12 -7 4 -2.3506 -0.0551 12 -7 5 5.9923 0.0284 12 -7 6 -2.3656 -0.1298 12 -7 7 3.9117 0.0240 12 -6 0 -2.0425 0.0076 12 -6 1 -0.4304 0.2966 12 -6 2 0.2016 0.0874 12 -6 3 -0.2315 -0.0725 12 -6 4 -5.2683 0.0428 12 -6 5 2.8051 -0.0207 12 -6 6 -1.9548 0.0383 12 -6 7 1.6932 0.0538 12 -6 8 -4.5107 -0.1051 12 -5 0 0.3940 0.1781 12 -5 1 2.3393 -0.2752 12 -5 2 4.9432 0.3298 12 -5 3 3.8088 -0.1529 12 -5 4 -1.0792 -0.0835 12 -5 5 1.9373 0.0213 12 -5 6 1.2697 -0.0462 12 -5 7 3.0557 0.0232 12 -5 8 0.8458 0.0107 12 -4 0 -2.3970 -0.5395 12 -4 1 -3.0999 -0.1664 12 -4 2 -0.2885 -0.2065 12 -4 3 0.5476 0.0461 12 -4 4 -1.9565 -0.0044 12 -4 5 -1.7829 -0.0009 12 -4 6 -1.9683 0.1206 12 -4 7 1.4107 0.1893 12 -4 8 0.3792 -0.0554 12 -3 0 0.0777 0.1626 12 -3 1 0.3151 0.1378 12 -3 2 1.5677 0.0510 12 -3 3 2.6506 0.1784 12 -3 4 1.6302 0.0460 12 -3 5 0.3704 -0.0304 12 -3 6 1.1078 -0.0295 12 -3 7 1.1410 -0.1704 12 -3 8 0.9882 0.0501 12 -3 9 0.9634 -0.2115 12 -2 0 -0.4780 -0.2528 12 -2 1 -4.4686 0.2041 12 -2 2 -1.8568 -0.1191 12 -2 3 0.0400 -0.0115 12 -2 4 -2.0189 0.0738 12 -2 5 0.0432 0.0443 12 -2 6 -2.6422 -0.0344 12 -2 7 0.4143 0.1084 12 -2 8 0.4219 0.0538 12 -2 9 -1.3019 -0.0492 12 -1 0 1.6091 0.4933 12 -1 1 -1.2927 -0.1209 12 -1 2 -0.8711 0.2755 12 -1 3 -0.1457 -0.1159 12 -1 4 1.0922 -0.0255 12 -1 5 -1.3176 -0.0786 12 -1 6 -0.1122 -0.0443 12 -1 7 -0.7136 -0.1646 12 -1 8 1.6582 0.0617 12 0 0 0.4927 -0.4334 12 0 1 -0.0211 -0.3247 12 0 2 -1.8398 -0.3412 12 0 3 1.3563 -0.1911 12 0 4 -0.1828 -0.0509 12 0 5 -0.2643 -0.0632 12 0 6 0.5542 0.0968 12 0 7 -1.9555 0.0559 12 1 0 0.9400 0.4401 12 1 1 -2.1235 0.1587 12 1 2 -0.3673 0.0434 12 1 3 -0.7626 0.2868 12 1 4 1.9869 -0.0076 12 1 5 -1.2942 0.0482 12 1 6 0.2988 0.0737 12 2 0 2.2016 -0.1865 12 2 1 0.7311 0.1431 12 2 2 -1.5433 -0.0834 12 2 3 0.6432 -0.0211 12 2 4 2.2791 -0.0311 12 2 5 1.3130 0.0373 12 3 1 0.9921 0.1091 12 3 2 -2.9347 0.2152 12 3 3 -0.4405 -0.1067 12 3 4 1.0199 0.1991 12 3 5 2.1517 -0.0741 12 4 3 -1.9828 -0.0507 12 4 4 -0.9656 -0.1377 12 4 5 -0.1990 0.0537 12 5 0 0.9281 0.0148 12 5 4 1.9819 -0.0496 12 6 0 -1.8837 -0.0485 12 6 1 1.1697 0.2682 12 7 0 -5.3743 0.0495 12 7 1 1.4161 0.0734 13 -10 0 0.4217 -0.4094 13 -10 1 -1.2267 0.0338 13 -10 2 -2.5761 -0.0598 13 -9 0 6.3627 0.3392 13 -9 1 -2.1309 0.1382 13 -9 2 -1.3494 0.3044 13 -9 3 2.8814 -0.0841 13 -8 0 3.4318 0.1332 13 -8 1 -1.0231 -0.1502 13 -8 2 -2.5990 -0.0077 13 -8 3 1.4315 -0.1291 13 -8 4 -2.1386 0.0933 13 -7 0 3.0773 0.0108 13 -7 1 2.7087 0.0042 13 -7 2 -2.6350 -0.0331 13 -7 3 1.6073 0.0325 13 -7 4 -3.9280 0.0396 13 -7 5 2.1487 0.0369 13 -6 0 0.2697 -0.6298 13 -6 1 1.7611 0.1687 13 -6 2 -1.5785 -0.2331 13 -6 3 3.4581 0.0894 13 -6 4 -1.9638 0.0063 13 -6 5 3.6174 -0.1047 13 -6 6 -4.1268 -0.0466 13 -5 0 -1.5008 0.2531 13 -5 1 -2.1512 -0.0596 13 -5 2 -3.6349 0.1161 13 -5 3 -0.4193 0.1773 13 -5 4 -2.2866 0.0239 13 -5 5 1.3820 0.1113 13 -5 6 -3.1215 -0.0006 13 -4 0 3.0482 0.2202 13 -4 1 2.0491 -0.0098 13 -4 2 -0.4404 0.0674 13 -4 3 1.5683 -0.1152 13 -4 4 0.6632 0.0539 13 -4 5 1.9989 -0.1094 13 -4 6 1.2163 -0.0018 13 -4 7 -1.3550 -0.1217 13 -3 0 -1.5236 0.0182 13 -3 1 0.7621 -0.1786 13 -3 2 -2.9376 -0.1408 13 -3 3 -2.4017 -0.0333 13 -3 4 0.2995 -0.0701 13 -3 5 -4.2185 -0.0613 13 -3 6 2.2073 0.2514 13 -3 7 -2.6125 -0.0738 13 -2 0 1.4212 -0.4048 13 -2 1 4.8513 0.1868 13 -2 2 -0.0218 -0.2205 13 -2 3 1.1211 0.1032 13 -2 4 1.0923 -0.1581 13 -2 5 0.3706 0.1049 13 -2 6 1.6260 -0.2242 13 -2 7 -0.0946 0.0852 13 -1 0 -2.1822 0.1153 13 -1 1 1.4508 -0.1716 13 -1 2 1.1804 0.0633 13 -1 3 -2.1811 0.0276 13 -1 4 1.0860 0.0059 13 -1 5 -0.9940 0.1535 13 0 0 -2.5976 0.4717 13 0 1 2.1525 0.2143 13 0 2 0.6021 0.4613 13 0 3 0.4885 -0.0290 13 0 4 -0.6134 0.1967 13 0 5 0.3288 -0.0800 13 1 0 -0.1406 -0.0259 13 1 1 -1.7235 -0.2597 13 1 2 3.7796 -0.1809 13 1 3 -1.9422 -0.1165 13 1 4 0.1978 0.0017 13 1 5 -0.2751 -0.0695 13 2 0 0.4807 -0.3021 13 2 1 -3.2050 0.3005 13 2 2 2.9919 -0.1249 13 2 3 -1.6561 0.1598 13 2 4 -1.2228 -0.2674 13 2 5 -1.9314 0.3523 13 3 0 2.4661 -0.3235 13 3 1 -1.6069 -0.1282 13 3 2 1.9926 0.0466 13 3 3 0.6046 -0.0952 13 3 4 -1.7687 -0.0211 13 4 1 1.2186 -0.0107 13 4 2 -0.4919 0.1943 13 4 3 3.3480 0.0506 13 5 2 -0.5881 0.2016 13 5 3 1.8019 -0.0308 14 -9 0 0.3390 -0.2424 14 -8 0 -1.5781 -0.0031 14 -8 1 2.3307 0.2109 14 -8 2 1.3061 -0.0020 14 -7 0 -3.2273 0.0238 14 -7 1 -1.1833 0.0273 14 -7 2 1.7046 0.0179 14 -7 3 0.9135 -0.0043 14 -6 0 -0.3415 -0.0009 14 -6 1 -2.8214 0.0594 14 -6 2 2.4067 0.0835 14 -6 3 -1.1954 -0.1074 14 -6 4 -0.4152 0.1030 14 -5 0 4.0238 -0.0349 14 -5 1 -3.7329 -0.2612 14 -5 2 5.1108 -0.1610 14 -5 3 -0.0687 -0.0819 14 -5 4 -0.4321 -0.2447 14 -5 5 2.2682 -0.0376 14 -4 0 2.3857 0.0290 14 -4 1 -5.0796 0.0027 14 -4 2 0.1754 0.1177 14 -4 3 0.5128 0.0648 14 -4 4 -2.6925 0.1011 14 -4 5 0.5745 -0.1102 14 -3 0 2.9282 0.1967 14 -3 1 0.2807 0.1060 14 -3 2 0.5255 -0.0103 14 -3 3 2.0380 0.0205 14 -3 4 2.8117 0.2723 14 -3 5 -0.4374 -0.3630 14 -2 0 -2.2400 0.1010 14 -2 1 0.4555 0.2114 14 -2 2 -3.7929 0.0468 14 -2 3 1.0249 -0.0199 14 -1 0 1.3663 0.0796 14 -1 1 -0.4027 -0.0745 14 -1 2 0.1229 -0.0455 14 -1 3 0.1548 0.0103 14 0 0 -0.8634 -0.3441 14 0 1 0.4113 -0.2466 14 0 2 -3.0229 -0.2198 14 0 3 1.5691 -0.0913 14 0 4 -0.6514 -0.0783 14 1 0 0.5832 0.1843 14 1 1 -0.5188 0.2862 14 1 2 -2.0444 0.1067 14 1 3 1.2099 0.0301 14 2 0 1.8483 -0.2380 14 2 1 0.4202 0.0225 14 2 2 -1.9858 -0.1144 14 2 3 0.7891 0.1906 14 3 0 2.7962 0.1742 14 3 1 -0.4159 -0.0108 14 3 2 -0.5523 0.0218 14 4 0 -0.2230 -0.1762 15 -7 0 5.8896 -0.2783 15 -7 1 -1.6413 0.2009 15 -6 0 3.6750 -0.2727 15 -6 1 -0.3826 0.2024 15 -6 2 -1.2275 -0.0823 15 -5 0 3.2671 0.3464 15 -5 1 -1.2308 0.1306 15 -5 2 0.1518 0.0681 15 -4 0 2.3693 0.2836 15 -4 1 2.5488 -0.3286 15 -4 2 -0.0380 -0.0504 15 -2 0 -6.9654 -0.5162 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag Mo1 Mo 0.57560(5) 0.46427(5) 0.23763(5) 0.03431(17) Uani 1 1 d Mo2 Mo 0.57494(6) 0.23956(6) 0.28790(5) 0.03737(17) Uani 1 1 d Mo3 Mo 0.32759(6) 0.12737(5) 0.33660(4) 0.03616(17) Uani 1 1 d Mo4 Mo 0.10897(6) 0.25581(6) 0.33677(4) 0.03550(17) Uani 1 1 d Mo5 Mo 0.09836(6) 0.49920(5) 0.26984(4) 0.03233(16) Uani 1 1 d Mo6 Mo 0.32351(5) 0.60056(5) 0.21911(5) 0.03236(16) Uani 1 1 d Mo7 Mo 0.28184(5) 0.34456(5) 0.03908(4) 0.02704(15) Uani 1 1 d Mo8 Mo 0.27930(5) 0.12221(5) 0.10000(4) 0.02870(15) Uani 1 1 d Mo9 Mo 0.04186(5) 0.23862(5) 0.09081(4) 0.02595(14) Uani 1 1 d Ti1 Ti 0.08626(11) 0.45651(10) 0.06938(9) 0.0291(3) Uani 1 1 d K1 K 0.6745(3) 0.4998(2) 0.51072(19) 0.0904(9) Uani 1 1 d K2 K -0.2436(2) 0.12610(16) -0.15028(16) 0.0734(8) Uani 1 1 d K3 K 0.2002(3) -0.1073(3) -0.1446(2) 0.0952(10) Uani 1 1 d P1 P 0.32197(14) 0.35375(13) 0.26235(11) 0.0231(3) Uani 1 1 d O1 O 0.6185(4) 0.3317(4) 0.2272(4) 0.0418(13) Uani 1 1 d O2 O 0.4322(4) 0.3831(4) 0.1067(3) 0.0310(11) Uani 1 1 d O3 O 0.4653(4) 0.5570(4) 0.2321(4) 0.0358(12) Uani 1 1 d O4 O 0.6637(5) 0.5192(5) 0.3477(4) 0.0510(16) Uani 1 1 d O5 O 0.6519(5) 0.5105(5) 0.1833(4) 0.0485(15) Uani 1 1 d O6 O 0.4542(4) 0.3656(4) 0.2839(3) 0.0305(11) Uani 1 1 d O7 O 0.4643(4) 0.1656(4) 0.3161(4) 0.0406(13) Uani 1 1 d O8 O 0.4318(4) 0.1718(4) 0.1545(3) 0.0351(12) Uani 1 1 d O9 O 0.6627(5) 0.3104(5) 0.3945(4) 0.0528(16) Uani 1 1 d O10 O 0.6549(5) 0.1486(5) 0.2643(4) 0.0544(16) Uani 1 1 d O11 O 0.1658(5) 0.1299(4) 0.3196(4) 0.0417(13) Uani 1 1 d O12 O 0.2561(4) 0.0930(4) 0.1910(3) 0.0319(11) Uani 1 1 d O13 O 0.3876(6) 0.1829(5) 0.4496(4) 0.0559(17) Uani 1 1 d O14 O 0.3241(5) -0.0014(5) 0.3273(4) 0.0486(15) Uani 1 1 d O15 O 0.2900(4) 0.2936(4) 0.3200(3) 0.0326(11) Uani 1 1 d O16 O 0.0882(5) 0.3874(4) 0.3152(4) 0.0402(13) Uani 1 1 d O17 O 0.0480(4) 0.2115(4) 0.1901(3) 0.0313(11) Uani 1 1 d O18 O 0.1868(6) 0.3045(5) 0.4490(4) 0.0499(15) Uani 1 1 d O19 O -0.0278(5) 0.2084(5) 0.3287(4) 0.0507(16) Uani 1 1 d O20 O 0.1471(4) 0.5695(4) 0.1891(3) 0.0331(11) Uani 1 1 d O21 O 0.0519(4) 0.3856(4) 0.1471(3) 0.0261(10) Uani 1 1 d O22 O 0.1785(5) 0.5922(5) 0.3669(4) 0.0471(14) Uani 1 1 d O23 O -0.0394(5) 0.5272(5) 0.2420(4) 0.0480(15) Uani 1 1 d O24 O 0.2861(4) 0.4593(4) 0.2787(3) 0.0298(11) Uani 1 1 d O26 O 0.3597(5) 0.6760(5) 0.3241(4) 0.0517(16) Uani 1 1 d O27 O 0.3207(5) 0.6871(5) 0.1602(4) 0.0484(15) Uani 1 1 d O28 O 0.2704(4) 0.2055(4) 0.0092(3) 0.0337(11) Uani 1 1 d O29 O 0.0982(4) 0.3203(4) 0.0124(3) 0.0294(11) Uani 1 1 d O30 O 0.2540(4) 0.4752(4) 0.1031(3) 0.0259(10) Uani 1 1 d O31 O 0.2691(5) 0.3710(4) -0.0579(4) 0.0404(13) Uani 1 1 d O32 O 0.2548(4) 0.2911(3) 0.1618(3) 0.0245(10) Uani 1 1 d O33 O 0.1006(4) 0.1299(4) 0.0462(3) 0.0297(11) Uani 1 1 d O34 O 0.2692(5) 0.0050(4) 0.0312(4) 0.0412(13) Uani 1 1 d O35 O -0.1038(4) 0.2070(4) 0.0224(4) 0.0380(12) Uani 1 1 d O36 O -0.0087(7) 0.0276(6) -0.1377(5) 0.073(2) Uani 1 1 d O37 O 0.1873(7) -0.3109(7) -0.1898(7) 0.088(3) Uani 1 1 d O39 O 0.5066(8) 0.6106(7) 0.4691(6) 0.096(3) Uiso 1 1 d O45 O -0.0778(4) 0.4666(5) 0.0166(4) 0.0476(15) Uani 1 1 d O38 O 0.3401(13) 0.2532(9) 0.6141(8) 0.146(5) Uani 1 1 d O40 O -0.1076(11) 0.6392(11) 0.3964(9) 0.148(5) Uiso 1 1 d O41 O -0.1609(5) 0.6885(4) 0.2427(3) 0.0413(13) Uani 1 1 d O42 O 0.0526(9) 0.7479(7) 0.1697(5) 0.092(3) Uani 1 1 d O43 O -0.2458(5) 0.4046(5) 0.0585(4) 0.0450(14) Uani 1 1 d O44 O -0.0480(11) 0.0704(8) -0.2965(7) 0.120(4) Uani 1 1 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0235(3) 0.0352(4) 0.0391(4) 0.0105(3) 0.0067(3) 0.0025(3) Mo2 0.0282(3) 0.0383(4) 0.0403(4) 0.0145(3) 0.0038(3) 0.0113(3) Mo3 0.0417(4) 0.0335(4) 0.0308(4) 0.0166(3) 0.0058(3) 0.0094(3) Mo4 0.0418(4) 0.0394(4) 0.0307(4) 0.0156(3) 0.0163(3) 0.0088(3) Mo5 0.0381(3) 0.0299(3) 0.0313(3) 0.0088(3) 0.0146(3) 0.0118(3) Mo6 0.0304(3) 0.0226(3) 0.0387(4) 0.0064(3) 0.0085(3) 0.0040(3) Mo7 0.0271(3) 0.0294(3) 0.0241(3) 0.0091(2) 0.0081(2) 0.0054(2) Mo8 0.0316(3) 0.0231(3) 0.0273(3) 0.0054(2) 0.0072(2) 0.0068(2) Mo9 0.0236(3) 0.0262(3) 0.0236(3) 0.0076(2) 0.0039(2) 0.0024(2) Ti1 0.0273(6) 0.0321(7) 0.0280(7) 0.0149(5) 0.0061(5) 0.0080(5) K1 0.111(2) 0.0791(19) 0.0600(17) 0.0148(14) 0.0115(15) 0.0121(17) K2 0.0966(18) 0.0344(11) 0.0542(14) 0.0095(10) -0.0086(12) 0.0069(11) K3 0.0857(19) 0.105(2) 0.0756(19) -0.0051(17) 0.0311(15) -0.0027(18) P1 0.0232(8) 0.0211(8) 0.0209(8) 0.0051(6) 0.0043(6) 0.0042(7) O1 0.031(3) 0.041(3) 0.054(4) 0.016(3) 0.014(2) 0.009(2) O2 0.026(2) 0.033(3) 0.033(3) 0.010(2) 0.009(2) 0.006(2) O3 0.029(3) 0.025(3) 0.046(3) 0.009(2) 0.008(2) -0.001(2) O4 0.040(3) 0.054(4) 0.043(3) 0.006(3) 0.003(3) 0.004(3) O5 0.036(3) 0.054(4) 0.062(4) 0.025(3) 0.022(3) 0.004(3) O6 0.026(2) 0.030(3) 0.031(3) 0.009(2) 0.005(2) 0.006(2) O7 0.034(3) 0.045(3) 0.041(3) 0.021(3) 0.006(2) 0.007(2) O8 0.030(3) 0.036(3) 0.035(3) 0.007(2) 0.009(2) 0.008(2) O9 0.040(3) 0.060(4) 0.044(4) 0.014(3) 0.001(3) 0.007(3) O10 0.041(3) 0.058(4) 0.062(4) 0.021(3) 0.011(3) 0.027(3) O11 0.047(3) 0.041(3) 0.036(3) 0.015(2) 0.012(2) 0.007(3) O12 0.034(3) 0.024(2) 0.037(3) 0.014(2) 0.011(2) 0.002(2) O13 0.069(4) 0.058(4) 0.034(3) 0.020(3) 0.006(3) 0.016(3) O14 0.056(4) 0.038(3) 0.052(4) 0.023(3) 0.013(3) 0.015(3) O15 0.039(3) 0.031(3) 0.029(3) 0.013(2) 0.011(2) 0.012(2) O16 0.056(3) 0.041(3) 0.035(3) 0.017(2) 0.026(3) 0.016(3) O17 0.036(3) 0.028(3) 0.030(3) 0.012(2) 0.011(2) 0.001(2) O18 0.071(4) 0.053(4) 0.029(3) 0.014(3) 0.021(3) 0.009(3) O19 0.050(3) 0.055(4) 0.056(4) 0.027(3) 0.026(3) 0.002(3) O20 0.037(3) 0.030(3) 0.033(3) 0.011(2) 0.011(2) 0.011(2) O21 0.029(2) 0.026(2) 0.023(2) 0.0102(19) 0.0077(19) 0.008(2) O22 0.059(4) 0.043(3) 0.035(3) 0.006(3) 0.015(3) 0.010(3) O23 0.043(3) 0.050(4) 0.058(4) 0.020(3) 0.023(3) 0.019(3) O24 0.033(2) 0.025(2) 0.026(3) 0.007(2) 0.006(2) 0.003(2) O26 0.052(3) 0.039(3) 0.052(4) -0.001(3) 0.015(3) 0.003(3) O27 0.048(3) 0.039(3) 0.066(4) 0.026(3) 0.024(3) 0.012(3) O28 0.033(3) 0.036(3) 0.025(3) 0.005(2) 0.006(2) 0.006(2) O29 0.026(2) 0.037(3) 0.022(2) 0.011(2) 0.0030(19) 0.008(2) O30 0.024(2) 0.026(2) 0.027(2) 0.0098(19) 0.0085(19) 0.0035(19) O31 0.047(3) 0.047(3) 0.032(3) 0.018(3) 0.017(2) 0.008(3) O32 0.026(2) 0.024(2) 0.018(2) 0.0042(18) 0.0025(18) 0.0054(19) O33 0.030(2) 0.021(2) 0.033(3) 0.007(2) 0.008(2) 0.000(2) O34 0.055(3) 0.026(3) 0.038(3) -0.001(2) 0.017(3) 0.010(2) O35 0.027(2) 0.037(3) 0.042(3) 0.011(2) 0.004(2) 0.000(2) O36 0.098(6) 0.056(4) 0.044(4) 0.008(3) 0.013(4) -0.015(4) O37 0.069(5) 0.089(6) 0.131(8) 0.040(6) 0.058(5) 0.031(5) O45 0.031(3) 0.065(4) 0.061(4) 0.047(3) 0.014(3) 0.015(3) O38 0.215(14) 0.102(9) 0.110(9) 0.025(7) 0.050(9) 0.047(9) O41 0.043(3) 0.043(3) 0.024(3) 0.002(2) -0.001(2) 0.016(3) O42 0.136(8) 0.068(5) 0.050(5) 0.004(4) 0.012(5) 0.036(5) O43 0.041(3) 0.054(4) 0.064(4) 0.029(3) 0.039(3) 0.020(3) O44 0.165(10) 0.087(7) 0.100(8) 0.011(6) 0.059(7) -0.015(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Ti Ti 0.2776 0.4457 '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 O1 Mo1 O2 82.3(2) . . O1 Mo1 O3 153.7(2) . . O1 Mo1 O6 72.8(2) . . O2 Mo1 O6 79.58(17) . . O3 Mo1 O2 79.5(2) . . O3 Mo1 O6 85.4(2) . . O4 Mo1 O1 97.9(3) . . O4 Mo1 O2 167.3(2) . . O4 Mo1 O3 95.8(3) . . O4 Mo1 O6 88.3(2) . . O5 Mo1 O1 98.4(3) . . O5 Mo1 O2 89.3(2) . . O5 Mo1 O3 100.2(3) . . O5 Mo1 O4 103.2(3) . . O5 Mo1 O6 166.5(2) . . O1 Mo2 O6 72.5(2) . . O1 Mo2 O8 82.0(2) . . O7 Mo2 O1 152.6(2) . . O7 Mo2 O6 85.1(2) . . O7 Mo2 O8 78.4(2) . . O8 Mo2 O6 79.17(18) . . O9 Mo2 O1 97.1(3) . . O9 Mo2 O6 87.7(3) . . O9 Mo2 O7 97.4(3) . . O9 Mo2 O8 166.5(3) . . O10 Mo2 O1 96.9(3) . . O10 Mo2 O6 165.9(3) . . O10 Mo2 O7 102.1(3) . . O10 Mo2 O8 90.2(3) . . O10 Mo2 O9 103.3(3) . . O7 Mo3 K2 90.75(18) . 2 O7 Mo3 O11 152.2(2) . . O7 Mo3 O12 78.7(2) . . O7 Mo3 O15 83.7(2) . . O11 Mo3 K2 91.97(18) . 2 O11 Mo3 O12 82.7(2) . . O11 Mo3 O15 72.7(2) . . O12 Mo3 K2 47.65(13) . 2 O12 Mo3 O15 79.98(18) . . O13 Mo3 K2 145.2(2) . 2 O13 Mo3 O7 96.2(3) . . O13 Mo3 O11 97.2(3) . . O13 Mo3 O12 166.9(3) . . O13 Mo3 O14 103.4(3) . . O13 Mo3 O15 87.5(3) . . O14 Mo3 K2 41.9(2) . 2 O14 Mo3 O7 102.6(3) . . O14 Mo3 O11 97.9(3) . . O14 Mo3 O12 89.6(2) . . O14 Mo3 O15 166.6(2) . . O15 Mo3 K2 127.24(12) . 2 K1 Mo4 K3 152.21(8) 2_666 2 O11 Mo4 K1 118.81(17) . 2_666 O11 Mo4 K3 87.88(17) . 2 O11 Mo4 O15 73.4(2) . . O11 Mo4 O16 152.2(2) . . O11 Mo4 O17 80.9(2) . . O15 Mo4 K1 61.01(13) . 2_666 O15 Mo4 K3 126.91(13) . 2 O16 Mo4 K1 58.67(18) . 2_666 O16 Mo4 K3 94.27(18) . 2 O16 Mo4 O15 83.3(2) . . O16 Mo4 O17 80.1(2) . . O17 Mo4 K1 123.96(13) . 2_666 O17 Mo4 K3 48.24(13) . 2 O17 Mo4 O15 79.46(17) . . O18 Mo4 K1 44.1(2) . 2_666 O18 Mo4 K3 145.9(2) . 2 O18 Mo4 O11 98.6(3) . . O18 Mo4 O15 86.8(2) . . O18 Mo4 O16 95.0(3) . . O18 Mo4 O17 165.8(2) . . O19 Mo4 K1 131.0(2) . 2_666 O19 Mo4 K3 42.2(2) . 2 O19 Mo4 O11 98.6(3) . . O19 Mo4 O15 167.9(3) . . O19 Mo4 O16 101.5(3) . . O19 Mo4 O17 90.3(2) . . O19 Mo4 O18 103.7(3) . . Ti1 Mo5 K1 135.29(6) . 2_666 O16 Mo5 Ti1 118.32(17) . . O16 Mo5 K1 60.36(18) . 2_666 O16 Mo5 O20 150.9(2) . . O16 Mo5 O21 84.3(2) . . O16 Mo5 O24 84.1(2) . . O20 Mo5 Ti1 38.73(14) . . O20 Mo5 K1 119.02(15) . 2_666 O20 Mo5 O21 73.79(19) . . O20 Mo5 O24 73.22(18) . . O21 Mo5 Ti1 35.23(12) . . O21 Mo5 K1 126.35(14) . 2_666 O21 Mo5 O24 78.65(17) . . O22 Mo5 Ti1 133.9(2) . . O22 Mo5 K1 45.6(2) . 2_666 O22 Mo5 O16 99.5(3) . . O22 Mo5 O20 96.0(2) . . O22 Mo5 O21 161.9(2) . . O22 Mo5 O24 84.1(2) . . O23 Mo5 Ti1 93.3(2) . . O23 Mo5 K1 131.4(2) . 2_666 O23 Mo5 O16 103.1(3) . . O23 Mo5 O20 96.9(3) . . O23 Mo5 O21 92.9(2) . . O23 Mo5 O22 103.4(3) . . O23 Mo5 O24 168.4(2) . . O24 Mo5 Ti1 75.22(12) . . O24 Mo5 K1 60.07(13) . 2_666 O3 Mo6 Ti1 118.55(16) . . O3 Mo6 O20 150.7(2) . . O3 Mo6 O24 84.4(2) . . O3 Mo6 O30 84.3(2) . . O20 Mo6 Ti1 38.91(14) . . O20 Mo6 O24 72.23(18) . . O20 Mo6 O30 74.08(19) . . O24 Mo6 Ti1 74.83(11) . . O26 Mo6 Ti1 134.1(2) . . O26 Mo6 O3 99.4(3) . . O26 Mo6 O20 95.9(3) . . O26 Mo6 O24 85.1(2) . . O26 Mo6 O30 162.5(2) . . O27 Mo6 Ti1 92.9(2) . . O27 Mo6 O3 103.2(3) . . O27 Mo6 O20 97.4(2) . . O27 Mo6 O24 167.7(2) . . O27 Mo6 O26 103.0(3) . . O27 Mo6 O30 92.7(3) . . O30 Mo6 Ti1 35.42(12) . . O30 Mo6 O24 78.24(17) . . O2 Mo7 Ti1 124.52(17) . . O2 Mo7 O28 100.5(2) . . O2 Mo7 O29 155.3(2) . . O2 Mo7 O30 88.6(2) . . O2 Mo7 O32 87.77(19) . . O28 Mo7 Ti1 124.18(16) . . O28 Mo7 O29 87.9(2) . . O28 Mo7 O30 153.3(2) . . O28 Mo7 O32 74.64(19) . . O29 Mo7 Ti1 37.84(14) . . O29 Mo7 O32 71.89(16) . . O30 Mo7 Ti1 36.98(13) . . O30 Mo7 O29 74.60(18) . . O30 Mo7 O32 80.78(17) . . O31 Mo7 Ti1 97.1(2) . . O31 Mo7 O2 104.6(2) . . O31 Mo7 O28 101.9(3) . . O31 Mo7 O29 96.2(2) . . O31 Mo7 O30 99.9(2) . . O31 Mo7 O32 167.6(2) . . O32 Mo7 Ti1 75.92(11) . . O8 Mo8 K2 104.49(18) . 2 O8 Mo8 O28 89.2(2) . . O8 Mo8 O32 85.4(2) . . O8 Mo8 O33 155.8(2) . . O12 Mo8 K2 49.61(17) . 2 O12 Mo8 O8 97.8(2) . . O12 Mo8 O28 155.6(2) . . O12 Mo8 O32 85.1(2) . . O12 Mo8 O33 87.8(2) . . O28 Mo8 K2 150.26(14) . 2 O28 Mo8 O32 72.11(18) . . O28 Mo8 O33 76.94(19) . . O32 Mo8 K2 134.23(12) . 2 O33 Mo8 K2 97.06(14) . 2 O33 Mo8 O32 71.61(17) . . O34 Mo8 K2 54.5(2) . 2 O34 Mo8 O8 105.0(3) . . O34 Mo8 O12 104.0(3) . . O34 Mo8 O28 96.7(2) . . O34 Mo8 O32 164.9(2) . . O34 Mo8 O33 96.4(2) . . Ti1 Mo9 K3 130.73(6) . 2 O17 Mo9 Ti1 124.93(16) . . O17 Mo9 K3 49.98(16) . 2 O17 Mo9 O21 89.1(2) . . O17 Mo9 O29 155.0(2) . . O17 Mo9 O32 86.97(19) . . O17 Mo9 O33 99.3(2) . . O21 Mo9 Ti1 37.00(13) . . O21 Mo9 K3 102.39(14) . 2 O21 Mo9 O29 74.69(19) . . O21 Mo9 O32 80.57(17) . . O29 Mo9 Ti1 37.97(14) . . O29 Mo9 K3 151.46(13) . 2 O29 Mo9 O32 71.86(16) . . O32 Mo9 Ti1 76.13(11) . . O32 Mo9 K3 136.38(12) . 2 O33 Mo9 Ti1 124.56(15) . . O33 Mo9 K3 102.39(15) . 2 O33 Mo9 O21 153.30(19) . . O33 Mo9 O29 88.1(2) . . O33 Mo9 O32 74.68(18) . . O35 Mo9 Ti1 97.08(19) . . O35 Mo9 K3 55.24(19) . 2 O35 Mo9 O17 104.8(2) . . O35 Mo9 O21 99.9(2) . . O35 Mo9 O29 96.8(2) . . O35 Mo9 O32 168.2(2) . . O35 Mo9 O33 102.2(2) . . Mo6 Ti1 Mo5 65.12(3) . . Mo7 Ti1 Mo5 113.39(4) . . Mo7 Ti1 Mo6 76.58(3) . . Mo9 Ti1 Mo5 76.51(3) . . Mo9 Ti1 Mo6 114.08(4) . . Mo9 Ti1 Mo7 72.33(3) . . Ti1 Ti1 Mo5 122.01(7) 2_565 . Ti1 Ti1 Mo6 120.52(7) 2_565 . Ti1 Ti1 Mo7 124.21(7) 2_565 . Ti1 Ti1 Mo9 125.16(6) 2_565 . O20 Ti1 Mo5 38.21(14) . . O20 Ti1 Mo6 38.36(14) . . O20 Ti1 Mo7 112.67(15) . . O20 Ti1 Mo9 112.70(15) . . O20 Ti1 Ti1 106.64(16) . 2_565 O21 Ti1 Mo5 39.48(14) . . O21 Ti1 Mo6 95.40(14) . . O21 Ti1 Mo7 99.06(15) . . O21 Ti1 Mo9 38.21(14) . . O21 Ti1 Ti1 127.47(15) . 2_565 O21 Ti1 O20 77.5(2) . . O21 Ti1 O30 106.4(2) . . O21 Ti1 O45 90.1(2) . . O21 Ti1 O45 164.6(2) . 2_565 O29 Ti1 Mo5 117.09(15) . . O29 Ti1 Mo6 116.98(14) . . O29 Ti1 Mo7 42.94(14) . . O29 Ti1 Mo9 43.48(14) . . O29 Ti1 Ti1 109.35(15) . 2_565 O29 Ti1 O20 144.0(2) . . O29 Ti1 O21 81.4(2) . . O29 Ti1 O30 80.9(2) . . O29 Ti1 O45 104.7(3) . 2_565 O29 Ti1 O45 105.8(2) . . O30 Ti1 Mo5 94.94(14) . . O30 Ti1 Mo6 39.51(14) . . O30 Ti1 Mo7 38.20(14) . . O30 Ti1 Mo9 99.27(15) . . O30 Ti1 Ti1 125.86(16) . 2_565 O30 Ti1 O20 77.6(2) . . O30 Ti1 O45 88.6(2) . 2_565 O30 Ti1 O45 163.1(2) . . O45 Ti1 Mo5 95.58(19) . . O45 Ti1 Mo5 138.1(2) 2_565 . O45 Ti1 Mo6 137.2(2) . . O45 Ti1 Mo6 94.28(18) 2_565 . O45 Ti1 Mo7 144.3(2) . . O45 Ti1 Mo7 94.77(18) 2_565 . O45 Ti1 Mo9 144.0(2) 2_565 . O45 Ti1 Mo9 96.04(18) . . O45 Ti1 Ti1 37.42(16) . 2_565 O45 Ti1 Ti1 37.31(15) 2_565 2_565 O45 Ti1 O20 103.3(3) 2_565 . O45 Ti1 O20 103.0(3) . . O45 Ti1 O45 74.7(2) . 2_565 Mo4 K1 P1 55.66(5) 2_666 2_666 Mo5 K1 Mo4 59.11(5) 2_666 2_666 Mo5 K1 P1 55.85(5) 2_666 2_666 O4 K1 Mo4 100.03(15) . 2_666 O4 K1 Mo5 138.73(17) . 2_666 O4 K1 P1 144.01(18) . 2_666 O4 K1 O9 68.0(2) . . O4 K1 O15 121.67(19) . 2_666 O4 K1 O16 118.01(19) . 2_666 O4 K1 O18 75.66(18) . 2_666 O4 K1 O22 132.4(2) . 2_666 O4 K1 O24 165.18(19) . 2_666 O9 K1 Mo4 141.16(17) . 2_666 O9 K1 Mo5 104.77(15) . 2_666 O9 K1 P1 147.83(17) . 2_666 O9 K1 O15 169.53(19) . 2_666 O9 K1 O16 121.79(19) . 2_666 O9 K1 O18 130.7(2) . 2_666 O9 K1 O22 80.07(19) . 2_666 O9 K1 O24 125.87(19) . 2_666 O15 K1 Mo4 38.18(9) 2_666 2_666 O15 K1 Mo5 65.50(10) 2_666 2_666 O15 K1 P1 23.25(9) 2_666 2_666 O16 K1 Mo4 30.35(10) 2_666 2_666 O16 K1 Mo5 29.80(10) 2_666 2_666 O16 K1 P1 55.55(10) 2_666 2_666 O16 K1 O15 51.56(14) 2_666 2_666 O16 K1 O24 52.16(13) 2_666 2_666 O18 K1 Mo4 24.81(11) 2_666 2_666 O18 K1 Mo5 81.57(14) 2_666 2_666 O18 K1 P1 75.74(13) 2_666 2_666 O18 K1 O15 53.92(15) 2_666 2_666 O18 K1 O16 51.77(16) 2_666 2_666 O18 K1 O24 89.96(15) 2_666 2_666 O22 K1 Mo4 83.10(14) 2_666 2_666 O22 K1 Mo5 25.64(12) 2_666 2_666 O22 K1 P1 75.49(13) 2_666 2_666 O22 K1 O15 89.76(16) 2_666 2_666 O22 K1 O16 52.77(16) 2_666 2_666 O22 K1 O18 102.9(2) 2_666 2_666 O22 K1 O24 53.80(15) 2_666 2_666 O24 K1 Mo4 66.02(9) 2_666 2_666 O24 K1 Mo5 39.12(9) 2_666 2_666 O24 K1 P1 23.13(9) 2_666 2_666 O24 K1 O15 44.12(13) 2_666 2_666 O39 K1 Mo4 130.7(2) 2_666 2_666 O39 K1 Mo4 89.4(2) . 2_666 O39 K1 Mo5 131.5(2) . 2_666 O39 K1 Mo5 94.9(2) 2_666 2_666 O39 K1 P1 75.0(2) 2_666 2_666 O39 K1 P1 76.2(2) . 2_666 O39 K1 O4 122.6(2) 2_666 . O39 K1 O4 77.7(3) . . O39 K1 O9 121.3(3) . . O39 K1 O9 82.3(2) 2_666 . O39 K1 O15 67.3(2) . 2_666 O39 K1 O15 94.3(2) 2_666 2_666 O39 K1 O16 116.1(2) . 2_666 O39 K1 O16 119.4(2) 2_666 2_666 O39 K1 O18 79.8(3) . 2_666 O39 K1 O18 146.6(3) 2_666 2_666 O39 K1 O22 84.9(3) 2_666 2_666 O39 K1 O22 149.8(3) . 2_666 O39 K1 O24 68.3(2) 2_666 2_666 O39 K1 O24 96.5(2) . 2_666 O39 K1 O39 78.0(3) . 2_666 Mo3 K2 K3 118.17(7) 2 2 Mo8 K2 Mo3 59.92(4) 2 2 Mo8 K2 K3 58.29(6) 2 2 O12 K2 Mo3 34.30(10) 2 2 O12 K2 Mo8 27.89(10) 2 2 O12 K2 K3 85.20(12) 2 2 O12 K2 O34 55.01(14) 2 2 O12 K2 O36 59.56(16) 2 . O12 K2 O42 118.3(2) 2 2_565 O14 K2 Mo3 24.00(12) 2 2 O14 K2 Mo8 83.36(13) 2 2 O14 K2 K3 140.99(14) 2 2 O14 K2 O12 58.30(16) 2 2 O14 K2 O34 109.20(17) 2 2 O14 K2 O36 81.47(18) 2 . O14 K2 O42 92.8(2) 2 2_565 O27 K2 Mo3 128.54(15) 2_565 2 O27 K2 Mo8 148.44(16) 2_565 2 O27 K2 K3 103.95(16) 2_565 2 O27 K2 O12 157.62(18) 2_565 2 O27 K2 O14 106.1(2) 2_565 2 O27 K2 O34 127.54(19) 2_565 2 O27 K2 O36 138.64(19) 2_565 . O27 K2 O42 75.6(2) 2_565 2_565 O34 K2 Mo3 86.57(11) 2 2 O34 K2 Mo8 27.21(10) 2 2 O34 K2 K3 31.81(11) 2 2 O34 K2 O36 84.54(17) 2 . O35 K2 Mo3 140.18(15) . 2 O35 K2 Mo8 87.49(13) . 2 O35 K2 K3 38.11(12) . 2 O35 K2 O12 107.71(17) . 2 O35 K2 O14 159.4(2) . 2 O35 K2 O27 91.26(19) . 2_565 O35 K2 O34 66.08(16) . 2 O35 K2 O36 78.14(17) . . O35 K2 O42 80.66(19) . 2_565 O36 K2 Mo3 70.61(13) . 2 O36 K2 Mo8 71.74(13) . 2 O36 K2 K3 92.03(14) . 2 O42 K2 Mo3 105.51(17) 2_565 2 O42 K2 Mo8 134.92(19) 2_565 2 O42 K2 K3 118.53(16) 2_565 2 O42 K2 O34 138.0(2) 2_565 2 O42 K2 O36 63.3(2) 2_565 . Mo4 K3 K2 114.30(8) 2 2 Mo9 K3 Mo4 58.64(4) 2 2 Mo9 K3 K2 55.74(5) 2 2 O10 K3 Mo4 95.38(13) 2_655 2 O10 K3 Mo9 142.05(16) 2_655 2 O10 K3 K2 136.49(15) 2_655 2 O10 K3 O35 141.9(2) 2_655 2 O10 K3 O36 135.4(2) 2_655 . O17 K3 Mo4 33.06(10) 2 2 O17 K3 Mo9 26.45(10) 2 2 O17 K3 K2 81.96(12) 2 2 O17 K3 O10 126.13(18) 2 2_655 O17 K3 O35 52.45(14) 2 2 O17 K3 O36 58.70(16) 2 . O19 K3 Mo4 22.70(11) 2 2 O19 K3 Mo9 80.72(12) 2 2 O19 K3 K2 135.61(14) 2 2 O19 K3 O10 73.45(17) 2 2_655 O19 K3 O17 55.71(15) 2 2 O19 K3 O35 104.27(16) 2 2 O19 K3 O36 82.71(19) 2 . O34 K3 Mo4 134.11(15) . 2 O34 K3 Mo9 81.21(14) . 2 O34 K3 K2 35.33(13) . 2 O34 K3 O10 130.42(19) . 2_655 O34 K3 O17 102.90(17) . 2 O34 K3 O19 154.9(2) . 2 O34 K3 O35 63.04(16) . 2 O34 K3 O36 73.96(18) . . O35 K3 Mo4 83.45(11) 2 2 O35 K3 Mo9 26.14(9) 2 2 O35 K3 K2 31.34(10) 2 2 O35 K3 O36 80.00(17) 2 . O36 K3 Mo4 69.86(13) . 2 O36 K3 Mo9 65.50(13) . 2 O36 K3 K2 86.30(14) . 2 O37 K3 Mo4 67.3(2) . 2 O37 K3 Mo9 69.92(18) . 2 O37 K3 K2 87.8(2) . 2 O37 K3 O10 74.7(2) . 2_655 O37 K3 O17 70.8(2) . 2 O37 K3 O19 67.6(3) . 2 O37 K3 O34 121.4(3) . . O37 K3 O35 69.7(2) . 2 O37 K3 O36 129.5(2) . . O6 P1 K1 100.1(2) . 2_666 O6 P1 O24 110.4(3) . . O6 P1 O32 108.3(3) . . O15 P1 K1 60.7(2) . 2_666 O15 P1 O6 109.8(3) . . O15 P1 O24 109.8(3) . . O15 P1 O32 108.4(3) . . O24 P1 K1 57.40(19) . 2_666 O24 P1 O32 110.0(3) . . O32 P1 K1 151.56(19) . 2_666 Mo1 O1 Mo2 121.1(3) . . Mo7 O2 Mo1 150.2(3) . . Mo6 O3 Mo1 158.6(3) . . Mo1 O4 K1 137.5(3) . . Mo2 O6 Mo1 90.03(16) . . P1 O6 Mo1 130.7(3) . . P1 O6 Mo2 129.8(3) . . Mo2 O7 Mo3 161.2(3) . . Mo8 O8 Mo2 143.1(3) . . Mo2 O9 K1 137.3(3) . . Mo2 O10 K3 135.9(3) . 2_655 Mo4 O11 Mo3 121.6(3) . . Mo3 O12 K2 98.04(18) . 2 Mo8 O12 Mo3 144.0(3) . . Mo8 O12 K2 102.5(2) . 2 Mo3 O14 K2 114.1(3) . 2 Mo3 O15 K1 124.70(18) . 2_666 Mo4 O15 Mo3 88.59(17) . . Mo4 O15 K1 80.81(15) . 2_666 P1 O15 Mo3 129.2(3) . . P1 O15 Mo4 130.8(3) . . P1 O15 K1 96.0(2) . 2_666 Mo4 O16 K1 91.0(2) . 2_666 Mo5 O16 Mo4 159.6(3) . . Mo5 O16 K1 89.8(2) . 2_666 Mo4 O17 K3 98.69(17) . 2 Mo9 O17 Mo4 150.9(3) . . Mo9 O17 K3 103.6(2) . 2 Mo4 O18 K1 111.1(3) . 2_666 Mo4 O19 K3 115.1(3) . 2 Mo5 O20 Ti1 103.1(2) . . Mo6 O20 Mo5 115.7(2) . . Mo6 O20 Ti1 102.7(2) . . Mo9 O21 Mo5 144.9(2) . . Ti1 O21 Mo5 105.3(2) . . Ti1 O21 Mo9 104.8(2) . . Mo5 O22 K1 108.8(3) . 2_666 Mo5 O24 Mo6 91.42(17) . . Mo5 O24 K1 80.81(15) . 2_666 Mo6 O24 K1 121.14(18) . 2_666 P1 O24 Mo5 128.6(3) . . P1 O24 Mo6 128.0(3) . . P1 O24 K1 99.5(2) . 2_666 Mo6 O27 K2 138.6(3) . 2_565 Mo7 O28 Mo8 121.9(3) . . Mo7 O29 Mo9 116.8(2) . . Ti1 O29 Mo7 99.2(2) . . Ti1 O29 Mo9 98.6(2) . . Mo7 O30 Mo6 145.2(2) . . Ti1 O30 Mo6 105.1(2) . . Ti1 O30 Mo7 104.8(2) . . Mo8 O32 Mo7 89.57(15) . . Mo8 O32 Mo9 90.56(15) . . Mo9 O32 Mo7 96.77(15) . . P1 O32 Mo7 123.1(2) . . P1 O32 Mo8 124.0(3) . . P1 O32 Mo9 123.6(2) . . Mo9 O33 Mo8 121.8(2) . . Mo8 O34 K2 98.2(2) . 2 Mo8 O34 K3 144.6(3) . . K3 O34 K2 112.86(19) . 2 Mo9 O35 K2 140.4(3) . . Mo9 O35 K3 98.6(2) . 2 K2 O35 K3 110.54(17) . 2 K2 O36 K3 170.8(2) . . K1 O39 K1 102.1(3) . 2_666 Ti1 O45 Ti1 105.3(2) . 2_565 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mo1 O1 1.909(6) . Mo1 O2 2.228(5) . Mo1 O3 1.927(5) . Mo1 O4 1.715(6) . Mo1 O5 1.698(5) . Mo1 O6 2.370(5) . Mo2 O1 1.935(6) . Mo2 O6 2.363(5) . Mo2 O7 1.884(5) . Mo2 O8 2.223(5) . Mo2 O9 1.717(6) . Mo2 O10 1.710(6) . Mo3 K2 3.854(2) 2 Mo3 O7 1.896(5) . Mo3 O11 1.925(6) . Mo3 O12 2.194(5) . Mo3 O13 1.717(6) . Mo3 O14 1.717(6) . Mo3 O15 2.401(5) . Mo4 K1 3.807(3) 2_666 Mo4 K3 4.004(3) 2 Mo4 O11 1.904(6) . Mo4 O15 2.384(5) . Mo4 O16 1.924(6) . Mo4 O17 2.210(5) . Mo4 O18 1.712(6) . Mo4 O19 1.707(6) . Mo5 Ti1 3.2158(14) . Mo5 K1 3.742(3) 2_666 Mo5 O16 1.860(5) . Mo5 O20 2.042(5) . Mo5 O21 2.120(5) . Mo5 O22 1.711(6) . Mo5 O23 1.701(6) . Mo5 O24 2.391(5) . Mo6 Ti1 3.2075(14) . Mo6 O3 1.854(5) . Mo6 O20 2.041(5) . Mo6 O24 2.437(5) . Mo6 O26 1.697(6) . Mo6 O27 1.693(6) . Mo6 O30 2.113(5) . Mo7 Ti1 3.0937(15) . Mo7 O2 1.756(5) . Mo7 O28 1.821(5) . Mo7 O29 2.135(5) . Mo7 O30 1.979(5) . Mo7 O31 1.696(5) . Mo7 O32 2.445(5) . Mo8 K2 3.687(2) 2 Mo8 O8 1.768(5) . Mo8 O12 1.767(5) . Mo8 O28 2.069(5) . Mo8 O32 2.385(5) . Mo8 O33 2.092(5) . Mo8 O34 1.704(5) . Mo9 Ti1 3.0901(15) . Mo9 K3 3.836(3) 2 Mo9 O17 1.758(5) . Mo9 O21 1.977(5) . Mo9 O29 2.150(5) . Mo9 O32 2.435(4) . Mo9 O33 1.825(5) . Mo9 O35 1.709(5) . Ti1 Ti1 3.081(3) 2_565 Ti1 O20 2.065(5) . Ti1 O21 1.923(5) . Ti1 O29 1.923(5) . Ti1 O30 1.925(4) . Ti1 O45 1.940(5) 2_565 Ti1 O45 1.936(5) . K1 Mo4 3.807(3) 2_666 K1 Mo5 3.742(3) 2_666 K1 P1 3.846(3) 2_666 K1 O4 2.757(7) . K1 O9 2.807(7) . K1 O15 3.373(6) 2_666 K1 O16 3.252(6) 2_666 K1 O18 2.839(7) 2_666 K1 O22 2.822(7) 2_666 K1 O24 3.285(6) 2_666 K1 O39 2.754(9) 2_666 K1 O39 2.654(10) . K2 Mo3 3.854(2) 2 K2 Mo8 3.687(2) 2 K2 K3 4.836(4) 2 K2 O12 2.877(5) 2 K2 O14 2.821(7) 2 K2 O27 2.805(6) 2_565 K2 O34 3.035(6) 2 K2 O35 2.686(6) . K2 O36 3.260(9) . K2 O42 2.956(11) 2_565 K3 Mo4 4.004(3) 2 K3 Mo9 3.836(3) 2 K3 K2 4.836(4) 2 K3 O10 3.123(7) 2_655 K3 O17 3.022(6) 2 K3 O19 2.970(7) 2 K3 O34 2.766(6) . K3 O35 3.188(6) 2 K3 O36 3.313(10) . K3 O37 2.672(10) . P1 K1 3.846(3) 2_666 P1 O6 1.531(5) . P1 O15 1.527(5) . P1 O24 1.531(5) . P1 O32 1.574(4) . O10 K3 3.123(7) 2_655 O12 K2 2.877(5) 2 O14 K2 2.821(7) 2 O15 K1 3.373(6) 2_666 O16 K1 3.252(6) 2_666 O17 K3 3.022(6) 2 O18 K1 2.839(7) 2_666 O19 K3 2.970(7) 2 O22 K1 2.822(7) 2_666 O24 K1 3.285(6) 2_666 O27 K2 2.805(6) 2_565 O34 K2 3.035(6) 2 O35 K3 3.188(6) 2 O39 K1 2.754(9) 2_666 O45 Ti1 1.940(5) 2_565 O42 K2 2.956(11) 2_565