#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:08:18 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247609 $
#$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_issue 7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first 1097
_journal_page_last 1100
_journal_paper_doi 10.1039/c9cc07767g
_journal_volume 56
_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_depositor_comments
'Adding full bibliography for 7125657--7125710.cif.'
_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 -0.0098
-15 8 3 1.3696 0.3208
-15 8 4 0.5667 0.1533
-15 8 5 2.8676 0.0988
-15 8 6 -2.2309 -0.0388
-15 8 7 4.2917 -0.0626
-15 8 8 0.7950 -0.0727
-15 8 9 -0.0376 -0.0029
-14 -6 8 -1.0227 0.0025
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10 3 3 -0.5604 -0.0284
10 3 4 0.6841 0.1172
10 3 5 0.3981 -0.0072
10 3 6 2.2549 0.0216
10 3 7 -2.2593 -0.0229
10 4 0 0.5843 0.2999
10 4 1 3.1961 -0.1986
10 4 2 -1.6816 0.0215
10 4 3 -1.0755 -0.1786
10 4 6 -0.3614 -0.0720
10 5 0 0.5079 0.0832
10 5 1 2.9962 -0.2858
10 5 2 -0.6215 -0.1415
10 5 3 0.1525 -0.0270
10 6 0 -3.4297 0.1918
10 6 1 1.7231 0.3209
10 6 2 -1.9884 -0.0042
10 6 3 -1.0842 0.1747
10 6 4 -3.1151 0.0542
10 7 0 -3.1001 -0.0814
10 7 1 2.5029 0.0534
10 7 2 -2.3103 -0.0340
10 7 3 -1.0887 -0.1024
10 7 4 -2.2602 -0.0529
10 8 0 0.5813 0.1251
10 8 1 4.3269 0.1756
10 8 2 2.4182 0.2427
10 8 3 1.6296 0.0839
10 8 4 1.3220 0.1002
10 8 5 -1.5369 -0.0095
10 9 0 -5.0922 -0.4378
10 9 1 2.1868 -0.2883
10 9 2 -1.8784 -0.1465
10 9 3 -1.9122 -0.0440
10 9 4 2.2389 -0.0697
10 10 0 -2.9601 0.0301
10 10 1 2.9809 0.2444
10 10 2 -1.1043 0.1625
11 -12 0 4.7939 0.1307
11 -12 1 -2.1573 0.1146
11 -12 2 1.4214 0.1035
11 -12 3 0.2597 -0.1313
11 -11 0 4.1553 0.0676
11 -11 1 -2.4317 0.0731
11 -11 2 1.6187 0.1875
11 -11 3 0.0423 -0.0708
11 -11 4 -0.0151 0.0673
11 -11 5 0.0022 -0.0566
11 -10 0 0.4193 -0.8673
11 -10 1 2.4062 0.0460
11 -10 2 -3.0562 -0.1844
11 -10 3 0.6531 -0.0235
11 -10 4 1.1726 0.0223
11 -10 5 -3.5680 0.0911
11 -10 6 4.7680 -0.0724
11 -9 0 -0.2053 0.0601
11 -9 1 1.9828 -0.1491
11 -9 2 -2.1491 0.1312
11 -9 3 2.2662 0.1296
11 -9 4 -0.1731 -0.0551
11 -9 5 -1.4372 0.1363
11 -9 6 0.2193 -0.0273
11 -9 7 -2.7371 -0.0241
11 -8 0 -2.1165 0.3161
11 -8 1 3.1434 -0.0014
11 -8 2 -1.4930 0.0929
11 -8 3 0.6780 0.0667
11 -8 4 2.8591 -0.0416
11 -8 5 -1.0277 -0.1008
11 -8 6 0.1170 -0.0171
11 -8 7 0.6023 -0.1566
11 -8 8 -1.6556 -0.0095
11 -7 0 3.8879 0.4326
11 -7 1 0.4998 -0.2955
11 -7 2 -1.7602 0.0045
11 -7 3 0.2262 -0.1428
11 -7 4 1.2112 0.0960
11 -7 5 -2.8850 -0.1111
11 -7 6 -3.4157 0.0504
11 -7 7 0.2665 0.0879
11 -7 8 -1.2242 0.0552
11 -7 9 0.8891 -0.0264
11 -6 0 5.9559 -0.3102
11 -6 1 -1.2782 0.2561
11 -6 2 1.0942 -0.2724
11 -6 3 -0.2831 0.0453
11 -6 4 4.4962 0.0214
11 -6 5 1.5111 -0.0041
11 -6 6 -1.6346 -0.0189
11 -6 7 -0.2210 -0.0257
11 -6 8 3.1305 0.0156
11 -6 9 2.6100 -0.0032
11 -5 0 1.0407 -0.0701
11 -5 1 -1.2118 -0.1486
11 -5 2 -5.9204 -0.0938
11 -5 3 -4.2118 -0.0800
11 -5 4 -1.2493 -0.0521
11 -5 5 0.3496 0.1315
11 -5 6 -2.6724 -0.0428
11 -5 7 -3.5050 0.0617
11 -5 8 -0.6602 0.0424
11 -5 9 -0.3443 -0.0207
11 -4 0 3.7882 0.3410
11 -4 1 3.7603 0.5015
11 -4 2 -1.3202 0.2138
11 -4 3 0.7595 0.1560
11 -4 4 0.2455 0.0359
11 -4 5 2.9534 -0.1006
11 -4 6 0.5985 -0.0420
11 -4 7 0.6853 -0.1760
11 -4 8 -1.5462 -0.1279
11 -4 9 -0.4738 -0.0587
11 -4 10 0.5535 -0.0874
11 -3 0 -1.8259 0.0959
11 -3 1 1.8031 -0.3146
11 -3 2 -3.4512 0.0848
11 -3 3 -1.0457 -0.2205
11 -3 4 -2.7277 0.0263
11 -3 5 1.0513 -0.0501
11 -3 6 -1.4205 0.0807
11 -3 7 -0.5414 0.0127
11 -3 8 -0.8952 0.1988
11 -3 9 -0.9419 -0.1090
11 -3 10 0.1355 0.1715
11 -2 0 3.6333 -0.4002
11 -2 1 3.4437 0.2558
11 -2 2 1.5402 -0.0925
11 -2 3 1.0058 0.1337
11 -2 4 -0.4089 -0.0809
11 -2 5 3.1793 0.0435
11 -2 6 -0.4041 -0.1001
11 -2 7 1.6125 0.0580
11 -2 8 -0.1502 -0.1252
11 -2 9 -0.6757 0.1363
11 -2 10 1.2194 -0.2749
11 -1 0 -2.1247 -0.4678
11 -1 1 3.7038 -0.3942
11 -1 2 -0.2397 -0.1056
11 -1 3 1.2939 0.0067
11 -1 4 -0.0836 -0.0818
11 -1 5 0.2689 0.1855
11 -1 6 1.7332 0.0305
11 -1 7 0.2250 0.0637
11 -1 8 0.0060 -0.0113
11 -1 9 -0.1222 0.1550
11 -1 10 0.9539 -0.3476
11 0 0 -0.8802 0.4198
11 0 1 2.3666 0.3187
11 0 2 -0.9113 0.2165
11 0 3 0.5195 0.2258
11 0 4 -1.8830 0.1423
11 0 5 0.6622 -0.0701
11 0 6 -0.4067 0.0855
11 0 7 -0.4383 -0.0806
11 0 8 -0.5531 -0.0816
11 0 9 -2.1848 0.0979
11 0 10 0.9588 -0.1900
11 1 0 -0.7357 0.4135
11 1 1 1.9142 -0.4188
11 1 2 2.4011 0.0241
11 1 3 -0.6704 -0.1984
11 1 4 -0.4583 -0.0640
11 1 5 -0.1665 -0.1482
11 1 6 0.8247 -0.0465
11 1 7 0.9696 -0.1630
11 1 8 0.7081 0.0786
11 1 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