#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007109.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_2007109 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 327 _journal_page_last 329 _publ_section_title ; A Dihydrate Complex of Molybdosilicic Acid and Hexamethylphosphoramide, [{(CH~3~)~2~N}~3~PO]~5~[H~4~SiMo~12~O~40~].2H~2~O ; loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chinnakali, Kandasamy' 'Yip, Boon-Chuan' 'Niu, Jing-Yang' 'Wang, Jing-Ping' 'You, Xiao-Zeng' _chemical_formula_moiety 'C30 H94 Mo12 N15 O47 P5 Si' _chemical_formula_sum 'C30 H94 Mo12 N15 O47 P5 Si' _chemical_formula_iupac '(C6 H18 N3 O P)5 [H4 Si Mo12 O40], 2H2 O' _chemical_formula_weight 2755.41 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.8490(10) _cell_length_b 13.9400(10) _cell_length_c 22.024(2) _cell_angle_alpha 95.770(10) _cell_angle_beta 99.450(10) _cell_angle_gamma 91.510(10) _cell_volume 4168.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.192 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .044 _refine_ls_wR_factor_obs .116 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Si1 .73691(9) 1.24752(8) .79332(5) .0248(2) Uani d . 1 . Si Mo1 .88274(3) 1.45773(3) .78512(2) .04004(11) Uani d . 1 . Mo Mo2 .91330(3) 1.36104(3) .91792(2) .03565(11) Uani d . 1 . Mo Mo3 .76120(4) 1.14862(3) .93362(2) .03886(11) Uani d . 1 . Mo Mo4 .72163(4) 1.33989(4) .64608(2) .04588(13) Uani d . 1 . Mo Mo5 .64332(4) 1.38103(3) .91428(2) .03941(11) Uani d . 1 . Mo Mo6 .60620(4) 1.03295(3) .80092(2) .04030(12) Uani d . 1 . Mo Mo7 .99069(3) 1.24488(4) .79565(2) .04347(12) Uani d . 1 . Mo Mo8 .81350(4) 1.12186(4) .66441(2) .04571(13) Uani d . 1 . Mo Mo9 .61298(4) 1.46197(3) .77478(2) .04083(12) Uani d . 1 . Mo Mo10 .48491(3) 1.26600(3) .79712(2) .03826(11) Uani d . 1 . Mo Mo11 .57373(4) 1.15265(4) .65701(2) .04227(12) Uani d . 1 . Mo Mo12 .85021(4) 1.02484(3) .81842(2) .04491(13) Uani d . 1 . Mo O1 1.1068(3) 1.2170(3) .7914(2) .0571(11) Uani d . 1 . O O2 .7127(4) 1.4099(3) .5879(2) .0630(12) Uani d . 1 . O O3 .8734(4) 1.0613(3) .6137(2) .0661(13) Uani d . 1 . O O4 .9229(3) 1.2007(3) .7162(2) .0420(8) Uani d . 1 . O O5 .8626(3) 1.2351(2) .93715(15) .0353(7) Uani d . 1 . O O6 .8241(3) 1.4020(3) .7032(2) .0413(8) Uani d . 1 . O O7 .7791(3) 1.3964(2) .92463(14) .0332(7) Uani d . 1 . O O8 .8425(2) 1.3046(2) .81560(14) .0286(7) Uani d . 1 . O O9 .6831(3) 1.0844(3) .6287(2) .0447(9) Uani d . 1 . O O10 .5096(3) 1.2203(2) .7144(2) .0390(8) Uani d . 1 . O O11 .5903(3) 1.0563(2) .7212(2) .0422(9) Uani d . 1 . O O12 .6723(3) 1.2437(2) .93332(15) .0371(8) Uani d . 1 . O O13 .7555(2) 1.4885(2) .79657(15) .0340(7) Uani d . 1 . O O14 1.0131(2) 1.2971(3) .8848(2) .0397(8) Uani d . 1 . O O15 .9261(3) 1.4676(2) .8737(2) .0370(8) Uani d . 1 . O O16 .9420(3) 1.1264(2) .8224(2) .0398(8) Uani d . 1 . O O17 .7194(3) .9617(2) .8007(2) .0414(8) Uani d . 1 . O O18 .5115(3) 1.3224(2) .8800(2) .0372(8) Uani d . 1 . O O19 .6015(3) 1.2562(3) .6164(2) .0455(9) Uani d . 1 . O O20 .9917(3) 1.3759(3) .7773(2) .0402(8) Uani d . 1 . O O21 .8424(3) 1.0433(2) .9014(2) .0397(8) Uani d . 1 . O O22 .6467(3) 1.0492(2) .8982(2) .0372(8) Uani d . 1 . O O23 .5298(3) 1.1446(2) .8186(2) .0376(8) Uani d . 1 . O O24 .6507(2) 1.3154(2) .81328(14) .0266(6) Uani d . 1 . O O25 .7181(2) 1.2230(2) .71835(14) .0310(7) Uani d . 1 . O O26 .8212(3) 1.0449(3) .7279(2) .0431(9) Uani d . 1 . O O27 .5245(3) .9431(3) .8020(2) .0578(11) Uani d . 1 . O O28 .5755(3) 1.5721(3) .7601(2) .0527(10) Uani d . 1 . O O29 .7941(3) 1.2406(3) .6193(2) .0463(9) Uani d . 1 . O O30 .9719(3) 1.4020(3) .9885(2) .0476(9) Uani d . 1 . O O31 .6168(3) 1.4825(2) .8673(2) .0382(8) Uani d . 1 . O O32 .6201(3) 1.4277(3) .9835(2) .0535(10) Uani d . 1 . O O33 .3628(3) 1.2486(3) .7876(2) .0510(10) Uani d . 1 . O O34 .7347(2) 1.1483(2) .82672(14) .0281(7) Uani d . 1 . O O35 .6359(3) 1.4082(2) .6997(2) .0398(8) Uani d . 1 . O O36 .4912(3) 1.3948(3) .7703(2) .0396(8) Uani d . 1 . O O37 .4807(3) 1.0949(3) .6071(2) .0549(11) Uani d . 1 . O O38 .7735(4) 1.1166(3) 1.0063(2) .0563(11) Uani d . 1 . O O39 .9299(3) 1.5625(3) .7702(2) .0540(10) Uani d . 1 . O O40 .9177(4) .9272(3) .8144(2) .0636(12) Uani d . 1 . O P1 .73479(10) .82014(9) .97459(6) .0362(3) Uani d . 1 . P O1A .6593(3) .8845(3) .9500(2) .0452(9) Uani d . 1 . O N1A .7703(4) .7466(4) .9233(2) .0549(13) Uani d . 1 . N N2A .8283(4) .8637(4) 1.0240(3) .065(2) Uani d . 1 . N N3A .6698(4) .7507(4) 1.0213(2) .0531(13) Uani d . 1 . N C1A .8398(9) .6712(8) .9381(6) .092(3) Uani d . 1 . C C2A .7282(11) .7454(7) .8568(4) .094(3) Uani d . 1 . C C3A .9209(7) .8854(9) 1.0049(7) .113(5) Uani d . 1 . C C4A .8165(8) .9195(6) 1.0824(4) .105(4) Uani d . 1 . C H4AA .7541(8) .9024(6) 1.0929(4) .157 Uiso calc R 1 . H H4AB .8198(8) .9872(6) 1.0777(4) .157 Uiso calc R 1 . H H4AC .8678(8) .9054(6) 1.1148(4) .157 Uiso calc R 1 . H C5A .7275(6) .6914(5) 1.0666(4) .079(2) Uani d . 1 . C H5AA .7775(6) .7317(5) 1.0933(4) .118 Uiso calc R 1 . H H5AB .7572(6) .6405(5) 1.0445(4) .118 Uiso calc R 1 . H H5AC .6845(6) .6640(5) 1.0910(4) .118 Uiso calc R 1 . H C6A .5923(5) .6869(6) .9802(4) .081(2) Uani d . 1 . C H6AA .5549(5) .7240(6) .9510(4) .122 Uiso calc R 1 . H H6AB .5498(5) .6595(6) 1.0048(4) .122 Uiso calc R 1 . H H6AC .6225(5) .6360(6) .9584(4) .122 Uiso calc R 1 . H P2 .18691(13) .86895(13) .65525(8) .0571(4) Uani d . 1 . P O1B .2244(4) .7718(3) .6671(2) .0616(12) Uani d . 1 . O N1B .0830(6) .8795(8) .6766(5) .129(4) Uani d . 1 . N N2B .1896(5) .8841(5) .5846(3) .075(2) Uani d . 1 . N N3B .2500(7) .9616(5) .6971(3) .096(3) Uani d . 1 . N C1B .0555(12) .9816(10) .7074(6) .192(8) Uani d . 1 . C H1BA .1134(12) 1.0232(10) .7184(6) .288 Uiso calc R 1 . H H1BB .0282(12) .9727(10) .7439(6) .288 Uiso calc R 1 . H H1BC .0083(12) 1.0103(10) .6785(6) .288 Uiso calc R 1 . H C2B .0086(7) .8013(10) .6552(6) .145(5) Uani d . 1 . C H2BA .0389(7) .7460(10) .6382(6) .217 Uiso calc R 1 . H H2BB -.0408(7) .8221(10) .6240(6) .217 Uiso calc R 1 . H H2BC -.0209(7) .7846(10) .6895(6) .217 Uiso calc R 1 . H C3B .2439(8) .8289(9) .5453(4) .130(4) Uani d . 1 . C H3BA .2765(8) .7797(9) .5674(4) .196 Uiso calc R 1 . H H3BB .2916(8) .8703(9) .5326(4) .196 Uiso calc R 1 . H H3BC .2002(8) .7994(9) .5095(4) .196 Uiso calc R 1 . H C4B .1344(12) .9638(8) .5576(5) .160(6) Uani d . 1 . C H4BA .1006(12) .9961(8) .5880(5) .240 Uiso calc R 1 . H H4BB .0877(12) .9380(8) .5222(5) .240 Uiso calc R 1 . H H4BC .1791(12) 1.0088(8) .5453(5) .240 Uiso calc R 1 . H C5B .3342(10) 1.0095(10) .6769(6) .158(6) Uani d . 1 . C H5BA .3250(10) 1.0033(10) .6325(6) .238 Uiso calc R 1 . H H5BB .3935(10) .9797(10) .6927(6) .238 Uiso calc R 1 . H H5BC .3386(10) 1.0767(10) .6923(6) .238 Uiso calc R 1 . H C6B .2699(11) .9745(9) .7629(5) .150(5) Uani d . 1 . C H6BA .2175(11) .9448(9) .7789(5) .225 Uiso calc R 1 . H H6BB .2754(11) 1.0422(9) .7769(5) .225 Uiso calc R 1 . H H6BC .3302(11) .9453(9) .7772(5) .225 Uiso calc R 1 . H P3 .16579(14) .37902(13) .57223(7) .0536(4) Uani d . 1 . P O1C .1761(4) .3575(4) .5057(2) .083(2) Uani d . 1 . O N1C .1023(6) .4731(6) .5795(3) .093(2) Uani d . 1 . N N2C .2715(5) .3965(5) .6180(3) .082(2) Uani d . 1 . N N3C .1095(7) .2867(6) .5909(4) .116(3) Uani d . 1 . N C1C .1219(12) .5568(7) .5497(6) .166(7) Uani d . 1 . C H1CA .1634(12) .5402(7) .5196(6) .250 Uiso calc R 1 . H H1CB .1541(12) .6066(7) .5800(6) .250 Uiso calc R 1 . H H1CC .0614(12) .5794(7) .5294(6) .250 Uiso calc R 1 . H C2C .0387(8) .4875(11) .6274(5) .165(7) Uani d . 1 . C H2CA .0300(8) .4278(11) .6446(5) .248 Uiso calc R 1 . H H2CB -.0239(8) .5083(11) .6091(5) .248 Uiso calc R 1 . H H2CC .0689(8) .5356(11) .6597(5) .248 Uiso calc R 1 . H C3C .2991(8) .4802(8) .6617(5) .122(4) Uani d . 1 . C H3CA .2454(8) .5226(8) .6603(5) .184 Uiso calc R 1 . H H3CB .3549(8) .5133(8) .6514(5) .184 Uiso calc R 1 . H H3CC .3154(8) .4607(8) .7026(5) .184 Uiso calc R 1 . H C4C .3481(9) .3257(9) .6157(4) .143(5) Uani d . 1 . C H4CA .3241(9) .2722(9) .5856(4) .215 Uiso calc R 1 . H H4CB .3654(9) .3031(9) .6557(4) .215 Uiso calc R 1 . H H4CC .4049(9) .3557(9) .6044(4) .215 Uiso calc R 1 . H C5C .0235(11) .2401(10) .5492(8) .193(8) Uani d . 1 . C H5CA .0166(11) .2665(10) .5101(8) .289 Uiso calc R 1 . H H5CB -.0341(11) .2515(10) .5673(8) .289 Uiso calc R 1 . H H5CC .0321(11) .1719(10) .5428(8) .289 Uiso calc R 1 . H C6C .1324(14) .2553(11) .6538(6) .204(8) Uani d . 1 . C H6CA .1897(14) .2908(11) .6763(6) .305 Uiso calc R 1 . H H6CB .1443(14) .1876(11) .6507(6) .305 Uiso calc R 1 . H H6CC .0781(14) .2672(11) .6751(6) .305 Uiso calc R 1 . H P4 .36465(12) .28669(11) .42420(7) .0470(3) Uani d . 1 . P O1D .3272(4) .3603(3) .4682(2) .0759(15) Uani d . 1 . O N1D .4730(4) .3267(5) .4167(3) .071(2) Uani d . 1 . N N2D .2892(4) .2729(4) .3602(2) .0603(14) Uani d . 1 . N N3D .3761(5) .1822(4) .4501(3) .0648(15) Uani d . 1 . N C1D .5446(8) .3677(9) .4712(6) .145(5) Uani d . 1 . C H1DA .5126(8) .3765(9) .5068(6) .217 Uiso calc R 1 . H H1DB .5706(8) .4289(9) .4633(6) .217 Uiso calc R 1 . H H1DC .5969(8) .3244(9) .4789(6) .217 Uiso calc R 1 . H C2D .5085(9) .3087(14) .3590(5) .212(9) Uani d . 1 . C H2DA .4558(9) .2823(14) .3273(5) .318 Uiso calc R 1 . H H2DB .5598(9) .2637(14) .3634(5) .318 Uiso calc R 1 . H H2DC .5336(9) .3681(14) .3478(5) .318 Uiso calc R 1 . H C3D .2836(8) .1864(7) .3150(4) .104(3) Uani d . 1 . C H3DA .3161(8) .1349(7) .3346(4) .156 Uiso calc R 1 . H H3DB .3148(8) .2010(7) .2810(4) .156 Uiso calc R 1 . H H3DC .2161(8) .1671(7) .2999(4) .156 Uiso calc R 1 . H C4D .2411(7) .3566(6) .3345(4) .093(3) Uani d . 1 . C H4DA .2474(7) .4100(6) .3662(4) .139 Uiso calc R 1 . H H4DB .1729(7) .3401(6) .3198(4) .139 Uiso calc R 1 . H H4DC .2716(7) .3740(6) .3009(4) .139 Uiso calc R 1 . H C5D .4618(8) .1270(7) .4546(5) .111(3) Uani d . 1 . C H5DA .5139(8) .1630(7) .4423(5) .167 Uiso calc R 1 . H H5DB .4481(8) .0676(7) .4280(5) .167 Uiso calc R 1 . H H5DC .4809(8) .1131(7) .4966(5) .167 Uiso calc R 1 . H C6D .2945(8) .1324(6) .4680(4) .102(3) Uani d . 1 . C H6DA .2388(8) .1724(6) .4642(4) .152 Uiso calc R 1 . H H6DB .3116(8) .1186(6) .5101(4) .152 Uiso calc R 1 . H H6DC .2787(8) .0732(6) .4415(4) .152 Uiso calc R 1 . H P5 .23516(10) .66532(10) .80931(6) .0376(3) Uani d . 1 . P O1E .1922(3) .6637(3) .7409(2) .0550(11) Uani d . 1 . O N1E .2687(4) .5582(3) .8230(2) .0482(11) Uani d . 1 . N N2E .1543(4) .6973(4) .8501(2) .0529(12) Uani d . 1 . N N3E .3300(4) .7385(3) .8257(2) .0477(11) Uani d . 1 . N C1E .1967(8) .4762(6) .8064(6) .092(3) Uani d . 1 . C C2E .3592(5) .5372(5) .8619(3) .062(2) Uani d . 1 . C H2EA .4018(5) .5941(5) .8705(3) .093 Uiso calc R 1 . H H2EB .3907(5) .4864(5) .8410(3) .093 Uiso calc R 1 . H H2EC .3448(5) .5173(5) .9001(3) .093 Uiso calc R 1 . H C3E .1388(8) .6572(7) .9061(4) .071(2) Uani d . 1 . C C4E .0852(7) .7718(7) .8327(5) .078(2) Uani d . 1 . C C5E .3558(6) .8033(6) .8833(4) .082(2) Uani d . 1 . C H5EA .3016(6) .8047(6) .9055(4) .123 Uiso calc R 1 . H H5EB .3705(6) .8671(6) .8736(4) .123 Uiso calc R 1 . H H5EC .4120(6) .7803(6) .9083(4) .123 Uiso calc R 1 . H C6E .4071(6) .7304(6) .7878(5) .066(2) Uani d . 1 . C O1W .5692(9) .8857(7) 1.0808(5) .174(6) Uani d . 1 . O O2W .5186(17) .0320(10) .0099(10) .129(6) Uani d P .50 . O H1AA .880(9) .674(8) .899(5) .15(4) Uiso d . 1 . H H1AB .813(7) .611(7) .912(4) .11(4) Uiso d . 1 . H H1AC .893(8) .700(7) .969(5) .13(4) Uiso d . 1 . H H2AA .700(6) .685(6) .841(4) .08(3) Uiso d . 1 . H H2AB .674(5) .790(5) .852(3) .06(2) Uiso d . 1 . H H2AC .794(11) .766(10) .841(7) .21(7) Uiso d . 1 . H H3AA .928(5) .944(5) 1.011(3) .05(2) Uiso d . 1 . H H3AB .919(5) .847(5) .958(3) .06(2) Uiso d . 1 . H H3AC .975(7) .859(6) 1.026(4) .10(3) Uiso d . 1 . H H1EA .223(5) .418(6) .787(3) .07(2) Uiso d . 1 . H H1EB .136(7) .499(6) .782(4) .11(3) Uiso d . 1 . H H1EC .177(5) .460(5) .837(3) .05(2) Uiso d . 1 . H H3EA .072(5) .608(5) .892(3) .07(2) Uiso d . 1 . H H3EB .187(6) .623(6) .916(4) .08(3) Uiso d . 1 . H H3EC .120(6) .696(6) .942(4) .10(3) Uiso d . 1 . H H4EA .012(7) .767(6) .839(4) .10(3) Uiso d . 1 . H H4EB .110(6) .821(6) .861(4) .08(3) Uiso d . 1 . H H4EC .091(7) .795(6) .796(4) .10(3) Uiso d . 1 . H H6EA .417(5) .794(5) .765(3) .08(2) Uiso d . 1 . H H6EB .462(6) .746(5) .808(3) .06(2) Uiso d . 1 . H H6EC .404(7) .678(7) .759(5) .13(4) Uiso d . 1 . H H1WA .521(4) .851(4) 1.042(2) .011(12) Uiso d . 1 . H H2WA .551(7) .938(6) 1.066(4) .09(3) Uiso d . 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 .0265(6) .0227(6) .0242(5) .0024(5) .0009(5) .0032(4) Mo1 .0384(2) .0363(2) .0447(2) -.0073(2) -.0011(2) .0162(2) Mo2 .0383(2) .0353(2) .0299(2) -.0075(2) -.0028(2) .0031(2) Mo3 .0570(3) .0299(2) .0280(2) -.0086(2) .0014(2) .0073(2) Mo4 .0666(3) .0419(3) .0277(2) -.0002(2) .0006(2) .0097(2) Mo5 .0427(3) .0427(2) .0318(2) .0077(2) .0068(2) -.0036(2) Mo6 .0456(3) .0276(2) .0441(2) -.0085(2) -.0037(2) .0072(2) Mo7 .0301(2) .0478(3) .0523(3) .0064(2) .0076(2) .0017(2) Mo8 .0529(3) .0510(3) .0334(2) .0131(2) .0108(2) -.0032(2) Mo9 .0434(3) .0289(2) .0535(3) .0106(2) .0106(2) .0140(2) Mo10 .0285(2) .0391(2) .0462(3) -.0001(2) .0050(2) .0021(2) Mo11 .0441(3) .0476(3) .0300(2) -.0027(2) -.0053(2) -.0011(2) Mo12 .0529(3) .0322(2) .0527(3) .0170(2) .0116(2) .0108(2) O1 .036(2) .079(3) .058(3) .012(2) .010(2) .005(2) O2 .096(4) .057(3) .036(2) -.003(2) .000(2) .019(2) O3 .078(3) .071(3) .050(2) .018(3) .023(2) -.011(2) O4 .041(2) .048(2) .038(2) .005(2) .010(2) .002(2) O5 .042(2) .027(2) .034(2) .0029(15) -.0021(15) .0059(13) O6 .045(2) .048(2) .033(2) .000(2) .008(2) .010(2) O7 .039(2) .027(2) .032(2) -.0008(14) .0032(14) .0025(13) O8 .030(2) .028(2) .028(2) .0013(13) .0018(13) .0064(12) O9 .055(2) .042(2) .033(2) .004(2) .001(2) -.008(2) O10 .037(2) .038(2) .038(2) -.001(2) -.0030(15) .0033(15) O11 .050(2) .031(2) .042(2) -.003(2) -.003(2) -.0018(15) O12 .046(2) .033(2) .033(2) -.005(2) .009(2) .0056(14) O13 .036(2) .027(2) .038(2) .0010(14) .0045(15) .0049(13) O14 .027(2) .046(2) .044(2) .004(2) .0007(15) .005(2) O15 .039(2) .030(2) .039(2) -.0039(15) -.0036(15) .0076(14) O16 .037(2) .037(2) .046(2) .012(2) .003(2) .007(2) O17 .050(2) .024(2) .047(2) .003(2) .000(2) -.0017(14) O18 .036(2) .039(2) .038(2) .002(2) .0106(15) .0025(15) O19 .056(2) .049(2) .027(2) .004(2) -.007(2) .003(2) O20 .032(2) .044(2) .047(2) -.001(2) .008(2) .015(2) O21 .051(2) .029(2) .038(2) .005(2) -.001(2) .0094(14) O22 .046(2) .028(2) .040(2) .0000(15) .007(2) .0117(14) O23 .037(2) .032(2) .044(2) -.0026(15) .006(2) .0088(15) O24 .024(2) .0257(15) .029(2) .0020(12) .0032(12) .0043(12) O25 .038(2) .029(2) .0246(15) .0028(14) .0027(13) .0014(12) O26 .053(2) .035(2) .040(2) .007(2) .008(2) -.004(2) O27 .054(3) .037(2) .079(3) -.016(2) -.001(2) .013(2) O28 .056(3) .036(2) .070(3) .016(2) .012(2) .018(2) O29 .059(2) .053(2) .029(2) .001(2) .013(2) .004(2) O30 .054(2) .046(2) .037(2) -.013(2) -.008(2) .002(2) O31 .045(2) .029(2) .042(2) .006(2) .008(2) .0032(14) O32 .064(3) .058(2) .040(2) .006(2) .019(2) -.010(2) O33 .033(2) .060(3) .058(2) -.003(2) .003(2) .007(2) O34 .032(2) .0193(14) .031(2) .0017(13) .0009(13) .0012(12) O35 .044(2) .036(2) .037(2) .005(2) -.002(2) .0097(15) O36 .032(2) .040(2) .046(2) .008(2) .003(2) .009(2) O37 .052(2) .060(3) .044(2) -.008(2) -.009(2) -.004(2) O38 .093(3) .041(2) .035(2) -.003(2) .007(2) .015(2) O39 .051(2) .047(2) .064(3) -.012(2) .002(2) .022(2) O40 .080(3) .040(2) .076(3) .030(2) .021(3) .011(2) P1 .0358(7) .0298(6) .0428(7) -.0002(5) .0019(6) .0118(5) O1A .047(2) .034(2) .057(2) .008(2) .007(2) .017(2) N1A .069(4) .048(3) .054(3) .018(3) .019(3) .014(2) N2A .062(4) .053(3) .073(4) -.015(3) -.020(3) .021(3) N3A .053(3) .047(3) .067(3) -.001(2) .014(3) .035(2) C1A .092(7) .076(6) .120(9) .048(6) .037(7) .023(6) C2A .157(11) .065(5) .054(4) .019(7) .009(6) -.008(4) C3A .052(5) .095(8) .184(14) -.025(5) -.028(7) .063(9) C4A .158(9) .061(5) .068(5) -.009(5) -.052(6) -.003(4) C5A .094(6) .070(5) .078(5) .002(4) .008(4) .046(4) C6A .054(4) .069(5) .125(7) -.012(4) .009(4) .042(5) P2 .0556(10) .0636(10) .0612(10) .0142(8) .0202(8) .0306(8) O1B .076(3) .062(3) .052(2) .016(2) .016(2) .020(2) N1B .060(5) .173(9) .184(9) .036(5) .056(5) .097(8) N2B .105(5) .074(4) .051(3) .006(4) .016(3) .025(3) N3B .168(8) .054(4) .072(4) .005(4) .035(5) .009(3) C1B .264(19) .181(14) .173(13) .150(14) .120(13) .056(11) C2B .051(6) .229(15) .156(11) -.024(7) .001(6) .068(10) C3B .120(9) .224(14) .063(5) .017(9) .040(6) .047(7) C4B .259(18) .120(9) .106(8) .021(10) .004(10) .074(7) C5B .153(12) .157(12) .152(12) -.071(10) .002(10) .011(9) C6B .224(16) .124(10) .093(8) -.035(10) .020(9) -.012(7) P3 .0622(10) .0575(10) .0448(8) .0094(8) .0168(7) .0084(7) O1C .089(4) .116(4) .042(2) .007(3) .013(2) -.004(3) N1C .091(5) .090(5) .085(5) .030(4) -.011(4) -.018(4) N2C .088(5) .101(5) .050(3) .036(4) -.006(3) .001(3) N3C .133(8) .104(6) .118(7) -.032(6) .031(6) .040(5) C1C .261(18) .065(6) .141(10) .010(9) -.061(11) .013(7) C2C .106(9) .253(16) .116(9) .078(10) .004(7) -.083(10) C3C .086(7) .119(9) .141(10) -.004(6) -.015(7) -.028(7) C4C .161(11) .179(11) .075(6) .113(10) -.030(6) -.005(7) C5C .163(14) .160(13) .238(18) -.093(11) -.024(13) .058(12) C6C .31(2) .203(15) .115(10) -.055(15) .056(12) .088(10) P4 .0585(9) .0443(8) .0401(7) .0022(7) .0151(7) .0024(6) O1D .100(4) .058(3) .071(3) .007(3) .031(3) -.015(2) N1D .058(4) .091(5) .065(4) -.001(3) .015(3) .012(3) N2D .082(4) .048(3) .048(3) .004(3) .001(3) .008(2) N3D .086(4) .054(3) .059(3) .006(3) .018(3) .014(3) C1D .083(7) .179(12) .150(10) -.040(8) .011(7) -.062(9) C2D .098(9) .47(3) .094(8) -.016(13) .030(7) .117(13) C3D .133(9) .095(7) .068(5) .014(6) -.014(5) -.022(5) C4D .099(7) .081(6) .096(6) .005(5) -.005(5) .035(5) C5D .122(9) .096(7) .120(8) .044(7) .016(7) .034(6) C6D .138(9) .066(5) .108(7) -.020(6) .037(7) .019(5) P5 .0382(7) .0361(7) .0391(7) -.0006(6) .0070(6) .0070(5) O1E .062(3) .059(3) .041(2) -.007(2) .002(2) .006(2) N1E .048(3) .038(2) .056(3) .002(2) .000(2) .007(2) N2E .052(3) .056(3) .055(3) .007(2) .017(2) .013(2) N3E .047(3) .038(2) .058(3) .000(2) .013(2) -.002(2) C1E .094(7) .046(4) .128(9) -.024(5) -.020(7) .038(5) C2E .062(4) .056(4) .067(4) .007(3) .001(3) .013(3) C3E .081(6) .087(6) .053(4) -.005(5) .032(4) .006(4) C4E .066(5) .076(6) .098(7) .032(5) .028(5) .012(5) C5E .059(5) .089(6) .088(6) -.007(4) .007(4) -.027(5) C6E .052(4) .053(4) .098(6) -.014(3) .036(4) -.005(4) O1W .236(13) .128(8) .225(12) .097(9) .174(11) .098(8) O2W .157(18) .104(15) .138(15) -.001(13) .049(13) .033(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 O8 . 1.624(3) ? Si1 O25 . 1.628(3) ? Si1 O24 . 1.632(3) ? Si1 O34 . 1.632(3) ? Mo1 O39 . 1.668(4) ? Mo1 O13 . 1.875(3) yes Mo1 O6 . 1.929(4) yes Mo1 O15 . 1.935(3) yes Mo1 O20 . 1.935(4) yes Mo1 O8 . 2.380(3) ? Mo2 O30 . 1.669(3) ? Mo2 O14 . 1.871(4) yes Mo2 O15 . 1.876(3) yes Mo2 O7 . 1.960(3) yes Mo2 O5 . 1.984(3) yes Mo2 O8 . 2.353(3) ? Mo3 O38 . 1.687(4) ? Mo3 O5 . 1.814(3) yes Mo3 O12 . 1.832(4) yes Mo3 O21 . 2.016(4) yes Mo3 O22 . 2.074(4) yes Mo3 O34 . 2.322(3) ? Mo4 O2 . 1.677(4) ? Mo4 O29 . 1.836(4) yes Mo4 O6 . 1.865(4) yes Mo4 O19 . 1.985(4) yes Mo4 O35 . 2.001(4) yes Mo4 O25 . 2.394(3) ? Mo5 O32 . 1.680(4) ? Mo5 O31 . 1.845(3) yes Mo5 O7 . 1.861(3) yes Mo5 O18 . 1.979(4) yes Mo5 O12 . 2.037(3) yes Mo5 O24 . 2.338(3) ? Mo6 O27 . 1.671(4) ? Mo6 O11 . 1.796(4) yes Mo6 O17 . 1.879(4) yes Mo6 O23 . 1.947(3) yes Mo6 O22 . 2.112(3) yes Mo6 O34 . 2.326(3) ? Mo7 O1 . 1.679(4) ? Mo7 O4 . 1.881(4) yes Mo7 O20 . 1.910(4) yes Mo7 O16 . 1.949(4) yes Mo7 O14 . 1.995(4) yes Mo7 O8 . 2.326(3) ? Mo8 O3 . 1.674(4) ? Mo8 O26 . 1.837(4) yes Mo8 O9 . 1.884(4) yes Mo8 O4 . 1.973(4) yes Mo8 O29 . 2.016(4) yes Mo8 O25 . 2.329(3) ? Mo9 O28 . 1.679(4) ? Mo9 O35 . 1.825(4) yes Mo9 O36 . 1.890(4) yes Mo9 O13 . 1.969(3) yes Mo9 O31 . 2.020(3) yes Mo9 O24 . 2.329(3) ? Mo10 O33 . 1.678(4) ? Mo10 O18 . 1.887(3) yes Mo10 O23 . 1.896(3) yes Mo10 O36 . 1.950(4) yes Mo10 O10 . 1.956(4) yes Mo10 O24 . 2.339(3) ? Mo11 O37 . 1.680(4) ? Mo11 O19 . 1.837(4) yes Mo11 O10 . 1.857(4) yes Mo11 O9 . 1.964(4) yes Mo11 O11 . 2.037(4) yes Mo11 O25 . 2.351(3) ? Mo12 O40 . 1.674(4) ? Mo12 O21 . 1.841(4) yes Mo12 O16 . 1.863(4) yes Mo12 O17 . 1.955(4) yes Mo12 O26 . 2.017(4) yes Mo12 O34 . 2.394(3) ? P1 O1A . 1.467(4) yes P1 N1A . 1.595(5) yes P1 N2A . 1.610(5) yes P1 N3A . 1.806(5) yes N1A C1A . 1.468(9) ? N1A C2A . 1.484(10) ? N2A C3A . 1.447(13) ? N2A C4A . 1.471(10) ? N3A C6A . 1.494(9) ? N3A C5A . 1.503(8) ? P2 O1B . 1.495(5) yes P2 N1B . 1.592(7) ? P2 N2B . 1.598(6) ? P2 N3B . 1.648(8) ? N1B C2B . 1.466(14) ? N1B C1B . 1.597(15) ? N2B C3B . 1.419(11) ? N2B C4B . 1.482(12) ? N3B C6B . 1.422(12) ? N3B C5B . 1.481(13) ? P3 O1C . 1.497(5) yes P3 N1C . 1.608(7) ? P3 N3C . 1.610(8) ? P3 N2C . 1.633(7) ? N1C C1C . 1.436(13) ? N1C C2C . 1.483(13) ? N2C C3C . 1.437(11) ? N2C C4C . 1.470(10) ? N3C C5C . 1.471(14) ? N3C C6C . 1.481(13) ? P4 O1D . 1.501(5) yes P4 N2D . 1.603(5) ? P4 N3D . 1.619(6) ? P4 N1D . 1.626(6) ? N1D C2D . 1.439(12) ? N1D C1D . 1.480(11) ? N2D C4D . 1.474(9) ? N2D C3D . 1.477(9) ? N3D C5D . 1.427(10) ? N3D C6D . 1.440(10) ? P5 O1E . 1.524(4) yes P5 N2E . 1.592(5) ? P5 N3E . 1.611(5) ? P5 N1E . 1.618(5) ? N1E C2E . 1.452(8) ? N1E C1E . 1.472(9) ? N2E C3E . 1.450(9) ? N2E C4E . 1.467(9) ? N3E C6E . 1.459(8) ? N3E C5E . 1.468(8) ? O2W O2W 2_655 1.04(3) ? _cod_database_code 2007109