Identification code | DC152 |
Empirical formula | C20H40O8Ti |
Formula weight | 360.18 |
Temperature/K | N/A |
Crystal system | triclinic |
Space group | P-1 |
a/Å | 17.125(5) |
b/Å | 24.491(6) |
c/Å | 28.844(8) |
α/° | 89.890(7) |
β/° | 80.815(6) |
γ/° | 89.601(8) |
Volume/Å3 | 11942(5) |
Z | 21 |
ρcalcmg/mm3 | 1.0517 |
m/mm‑1 | 0.257 |
F(000) | 3939.7 |
Crystal size/mm3 | N/A × N/A × N/A |
Radiation | Mo Kα (λ = 0.71073) |
2Θ range for data collection | 2.2 to 41.88° |
Index ranges | -15 ≤ h ≤ 17, -21 ≤ k ≤ 23, -28 ≤ l ≤ 28 |
Reflections collected | 46548 |
Independent reflections | 15614 [Rint = 0.0824, Rsigma = 0.0991] |
Data/restraints/parameters | 15614/0/1079 |
Goodness-of-fit on F2 | 2.582 |
Final R indexes [I>=2σ (I)] | R1 = 0.2463, wR2 = 0.5804 |
Final R indexes [all data] | R1 = 0.3080, wR2 = 0.6206 |
Largest diff. peak/hole / e Å-3 | 3.71/-1.57 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
Ti1 | 368(3) | 8039(3) | 4114.1(17) | 21.4(15) |
Ti2 | -4659(3) | 6949(3) | 9109.4(17) | 18.1(15) |
Ti3 | -3632(3) | 8065(3) | 9404.7(16) | 14.7(14) |
Ti4 | 1411(3) | 6912(3) | 4403.6(17) | 21.5(15) |
Ti5 | 1843(3) | 7483(3) | 3306.0(16) | 15.5(14) |
Ti6 | -3197(3) | 7509(3) | 8297.9(16) | 13.9(14) |
O1 | 1870(11) | 7821(10) | 2638(6) | 18(5) |
O2 | -2194(11) | 7881(10) | 7924(6) | 20(5) |
O3 | -3163(11) | 7159(9) | 7630(6) | 16(5) |
O5 | -102(11) | 8724(10) | 3859(6) | 21(5) |
O6 | -176(12) | 6105(10) | 7207(6) | 24(5) |
O7 | 2619(11) | 8034(10) | 3448(6) | 21(5) |
O8 | -5092(12) | 6244(11) | 8851(6) | 29(5) |
O9 | 4602(12) | 10015(10) | 4016(6) | 26(5) |
O10 | 1188(11) | 6955(10) | 3031(6) | 20(5) |
O11 | 3641(11) | 8491(10) | 624(6) | 21(5) |
O12 | 544(11) | 6448(12) | 4273(6) | 22(5) |
O13 | -1369(11) | 6504(10) | 5613(6) | 21(5) |
O14 | -867(12) | 4979(10) | 2486(6) | 26(5) |
O15 | -3170(10) | 7945(9) | 8802(5) | 8(4) |
O16 | 722(11) | 7497(10) | 4450(6) | 25(5) |
O18 | -488(11) | 7662(10) | 3857(6) | 18(5) |
O19 | 2861(11) | 7122(10) | 2922(6) | 16(5) |
O20 | -3932(11) | 8216(10) | 10117(6) | 20(5) |
O21 | -2726(11) | 7665(10) | 9608(6) | 20(5) |
O22 | 2307(12) | 7269(11) | 4608(6) | 29(5) |
O24 | -2428(11) | 6948(9) | 8443(5) | 13(5) |
O26 | -5149(11) | 8865(10) | 12219(6) | 21(5) |
O27 | -340(12) | 4975(11) | 8982(7) | 35(6) |
O28 | 968(11) | 8578(10) | 4401(6) | 21(5) |
O29 | -5503(11) | 7338(9) | 8851(5) | 12(4) |
O30 | 5059(11) | 6422(10) | 1049(6) | 24(5) |
O31 | -526(12) | 8235(10) | 4646(6) | 25(5) |
O32 | -5867(12) | 10041(10) | 7477(6) | 27(5) |
O33 | 400(12) | 6449(10) | 9888(6) | 25(5) |
O34 | -4291(11) | 7495(10) | 9450(6) | 19(5) |
C35 | 999(16) | 6630(14) | 5937(8) | 5(6) |
O36 | -3890(10) | 8036(9) | 8035(6) | 14(5) |
C37 | -2747(15) | 7173(14) | 6818(8) | 5(6) |
O38 | -3103(12) | 9039(11) | 6326(6) | 30(5) |
O39 | -7595(13) | 9786(12) | 8906(7) | 41(6) |
O40 | -7349(13) | 4407(11) | 8315(7) | 36(6) |
O41 | 1848(11) | 7008(10) | 3807(6) | 18(5) |
O42 | 29(13) | 8580(12) | 6072(7) | 42(6) |
C43 | 3877(16) | 7094(14) | 2299(8) | 11(7) |
O44 | -8087(13) | 5953(12) | 11336(7) | 40(6) |
C46 | 3219(17) | 8253(17) | 980(9) | 19(7) |
O47 | 2001(13) | 6173(13) | 4434(7) | 33(6) |
O48 | 5386(14) | 8570(13) | 4923(7) | 45(6) |
O49 | -4519(10) | 8560(9) | 9282(5) | 13(5) |
C50 | 572(17) | 6338(15) | 2562(9) | 14(7) |
C51 | -335(17) | 8333(16) | 6465(9) | 15(7) |
C52 | 2285(16) | 7798(15) | 1815(8) | 7(7) |
C53 | -6380(19) | 6299(16) | 10413(10) | 26(8) |
C54 | 2928(19) | 8635(19) | 1362(10) | 36(9) |
O55 | -3084(12) | 8810(11) | 9432(6) | 29(5) |
O56 | -5562(12) | 6775(10) | 9651(6) | 25(5) |
C57 | -4685(17) | 9073(15) | 9378(9) | 15(7) |
O58 | -2588(14) | 6521(13) | 2568(8) | 47(7) |
C59 | -58(17) | 5709(16) | 2126(9) | 17(7) |
C60 | 4200(17) | 9577(15) | 3852(9) | 14(7) |
C61 | 3463(18) | 9432(16) | 3983(9) | 17(7) |
O63 | 3176(12) | 9891(10) | 5538(6) | 26(5) |
C64 | 4702(16) | 7239(14) | 1521(9) | 13(7) |
C65 | 4685(16) | 6697(15) | 1462(8) | 10(7) |
C66 | 1463(15) | 7087(14) | 2226(8) | 8(7) |
O67 | -7636(14) | 8488(13) | 7597(8) | 51(7) |
O68 | -1274(16) | 10873(14) | 10079(9) | 61(8) |
C69 | -1960(16) | 7341(14) | 6014(9) | 15(7) |
C70 | -6373(17) | 9969(16) | 9155(9) | 19(7) |
C71 | -1853(16) | 6755(14) | 5988(8) | 10(7) |
O72 | 1101(11) | 6773(10) | 5103(6) | 25(5) |
C73 | 4435(18) | 8812(17) | 3315(10) | 24(8) |
C74 | 235(18) | 6033(17) | 2992(10) | 24(8) |
C75 | 3300(20) | 7689(19) | 4988(11) | 38(9) |
C76 | -1152(17) | 7883(16) | 7293(9) | 17(7) |
C77 | -6671(18) | 7641(16) | 8594(9) | 19(7) |
C78 | -6313(16) | 6822(14) | 9669(8) | 7(7) |
C79 | -1691(18) | 7373(16) | 9953(9) | 23(8) |
C80 | -705(18) | 8674(18) | 6801(10) | 33(9) |
C81 | -1688(18) | 6831(16) | 8233(9) | 19(8) |
O82 | -2311(13) | 10611(12) | 3287(7) | 45(6) |
C83 | -3936(15) | 8176(14) | 7604(8) | 7(7) |
C84 | -6222(19) | 7906(16) | 8247(9) | 21(8) |
C85 | 3016(17) | 7710(17) | 1032(9) | 19(8) |
C86 | 888(17) | 9123(15) | 4483(9) | 16(7) |
C87 | 1492(16) | 9344(14) | 4778(8) | 10(7) |
C89 | 2590(18) | 9682(16) | 5304(9) | 21(8) |
C90 | -5698(18) | 4817(17) | 8865(9) | 23(8) |
C91 | 3659(17) | 8646(15) | 3441(9) | 14(7) |
C92 | 3564(18) | 7952(17) | 4587(10) | 24(8) |
C93 | 2533(17) | 7487(16) | 1441(9) | 22(8) |
C94 | -382(17) | 5431(15) | 2525(9) | 16(7) |
C95 | 207(17) | 6274(15) | 6776(9) | 14(7) |
C96 | 4686(19) | 8314(17) | 4930(10) | 25(8) |
C97 | -691(18) | 9600(16) | 3818(9) | 24(8) |
C98 | 3316(18) | 8176(15) | 3256(9) | 15(7) |
C99 | 3937(17) | 6559(16) | 2214(10) | 22(8) |
C100 | 1417(18) | 6882(16) | 5469(10) | 23(8) |
C101 | -2620(18) | 8840(16) | 5911(9) | 22(8) |
C102 | -5954(16) | 8855(16) | 9155(9) | 17(7) |
C103 | 859(18) | 6586(17) | 6774(10) | 24(8) |
C104 | -221(19) | 5721(16) | 8485(9) | 24(8) |
C107 | -317(19) | 7769(18) | 6516(10) | 29(8) |
C108 | -7623(19) | 6161(17) | 10920(10) | 27(8) |
C109 | 5445(18) | 6798(17) | 684(10) | 28(9) |
C110 | -258(17) | 5626(15) | 2985(9) | 19(7) |
C111 | 1982(16) | 8964(16) | 4955(9) | 20(7) |
C112 | 4161(19) | 10268(17) | 4435(10) | 33(9) |
C113 | -2539(18) | 6624(16) | 6777(10) | 24(8) |
C114 | -5737(17) | 5363(16) | 8848(9) | 16(7) |
C115 | -1416(17) | 7029(15) | 9569(9) | 16(7) |
C116 | -2399(18) | 10670(18) | 9777(10) | 31(8) |
C117 | -2140(20) | 9500(20) | 9838(11) | 46(10) |
C118 | -5088(18) | 9349(16) | 7128(10) | 28(9) |
C119 | -1190(20) | 10520(20) | 3651(11) | 46(10) |
C120 | 4752(19) | 9265(15) | 3503(9) | 21(8) |
C121 | 2562(17) | 7360(15) | 5018(9) | 18(7) |
C122 | 1270(19) | 6791(16) | 6349(9) | 25(8) |
C123 | -3560(19) | 8126(16) | 10460(10) | 26(8) |
C124 | 3140(20) | 8977(16) | 3795(10) | 26(8) |
C125 | 1521(17) | 9866(15) | 4877(9) | 16(7) |
C127 | -6639(19) | 7065(16) | 9317(9) | 20(8) |
C128 | -2950(18) | 10265(16) | 9659(9) | 21(8) |
C129 | -6868(19) | 4769(17) | 8488(10) | 26(8) |
C130 | -135(17) | 9237(15) | 4000(9) | 15(7) |
C131 | 1121(16) | 6805(15) | 2608(9) | 15(7) |
C132 | -3581(17) | 7907(16) | 7212(10) | 24(8) |
C133 | -780(20) | 5767(19) | 7205(11) | 39(9) |
C134 | -1643(18) | 7974(15) | 4328(9) | 21(8) |
C135 | -4983(17) | 8896(16) | 11341(9) | 19(8) |
C136 | -3000(20) | 8563(16) | 5628(10) | 28(8) |
C138 | -2770(20) | 7146(19) | 3246(11) | 44(10) |
C139 | 3465(17) | 7367(15) | 2716(9) | 10(7) |
C140 | -781(19) | 5428(16) | 8835(9) | 22(8) |
C141 | -1280(16) | 8166(13) | 4660(8) | 6(7) |
C142 | -6346(19) | 10224(19) | 7886(11) | 35(9) |
C144 | -1147(18) | 8438(17) | 7224(10) | 23(8) |
C145 | -1340(20) | 8730(16) | 5403(10) | 27(8) |
C146 | -4120(17) | 9417(16) | 9517(9) | 23(8) |
C147 | -1000(20) | 6848(19) | 5235(11) | 45(10) |
C148 | -1831(19) | 6023(17) | 8764(10) | 25(8) |
C149 | 1884(15) | 7591(14) | 2236(8) | 7(7) |
C150 | -6813(16) | 6585(14) | 10115(8) | 10(7) |
C151 | -2398(17) | 7537(16) | 6426(9) | 22(8) |
C153 | 4319(17) | 7487(16) | 1932(9) | 24(8) |
C154 | -3976(18) | 8350(15) | 10917(9) | 18(7) |
C155 | -6277(17) | 7287(15) | 8936(8) | 12(7) |
C156 | -2103(16) | 6385(16) | 6363(9) | 19(7) |
C157 | -55(18) | 6089(16) | 6358(9) | 24(8) |
C159 | 2152(19) | 7138(17) | 5441(10) | 29(9) |
C160 | -4450(17) | 8648(15) | 7567(9) | 14(7) |
C162 | 426(17) | 6141(15) | 2147(9) | 18(7) |
C163 | -1372(17) | 6343(15) | 8414(9) | 15(7) |
C164 | -2849(18) | 7886(16) | 10408(10) | 22(8) |
C165 | -2702(17) | 9365(16) | 6638(9) | 21(8) |
C167 | -2583(18) | 8347(16) | 5206(10) | 25(8) |
C168 | 365(18) | 9414(17) | 4324(10) | 31(9) |
C169 | 4331(16) | 6355(16) | 1810(9) | 18(7) |
C170 | 726(19) | 6203(18) | 9464(10) | 30(8) |
C171 | -6799(18) | 6096(16) | 10838(10) | 24(8) |
C172 | -640(17) | 10174(15) | 3839(9) | 20(8) |
C173 | -1170(18) | 7068(15) | 3229(9) | 20(8) |
C174 | -1808(18) | 8410(15) | 5096(9) | 20(8) |
C175 | -5700(20) | 9815(18) | 9268(10) | 35(9) |
C176 | -7510(20) | 7577(17) | 8601(11) | 34(9) |
C177 | -2828(18) | 9663(17) | 9682(10) | 24(8) |
C178 | -6332(16) | 5667(16) | 8636(9) | 19(7) |
C179 | -790(20) | 4710(20) | 9374(13) | 60(12) |
C180 | 2101(19) | 10071(18) | 5135(10) | 37(9) |
C182 | -6260(20) | 4489(19) | 8689(11) | 41(9) |
C183 | 2470(18) | 8358(18) | 1791(10) | 27(8) |
C184 | -5803(18) | 9246(17) | 12235(10) | 23(8) |
C185 | 4450(20) | 8018(19) | 5329(11) | 35(9) |
C186 | -6896(19) | 5327(17) | 8475(9) | 25(8) |
C187 | -554(19) | 6210(17) | 8288(10) | 30(8) |
C188 | -8020(20) | 6404(18) | 10640(10) | 35(9) |
C189 | 381(18) | 6334(16) | 5942(9) | 20(8) |
C190 | -1580(20) | 9870(20) | 9978(12) | 50(11) |
C191 | -5432(18) | 9272(16) | 9274(9) | 19(7) |
C192 | -7600(19) | 6638(17) | 10225(10) | 27(8) |
C193 | -3151(16) | 7386(14) | 7235(8) | 11(7) |
C194 | -1648(19) | 7385(17) | 3599(10) | 30(9) |
C195 | -6874(19) | 9581(17) | 9029(10) | 30(8) |
C196 | -1313(19) | 4794(17) | 2897(10) | 33(9) |
C198 | -4806(18) | 8913(16) | 7989(10) | 26(8) |
C199 | -1220(18) | 7681(15) | 3916(9) | 17(7) |
C200 | -1770(20) | 10230(20) | 3455(11) | 40(10) |
C202 | -1730(20) | 10430(20) | 9945(12) | 49(10) |
C204 | -1477(19) | 5551(15) | 8956(10) | 20(8) |
C205 | -2458(17) | 7625(15) | 10001(9) | 16(7) |
C207 | -1579(17) | 7627(15) | 7713(8) | 13(7) |
C208 | -559(18) | 6981(16) | 10306(9) | 20(8) |
C209 | -7850(20) | 7854(19) | 8272(11) | 45(10) |
C210 | -1250(20) | 7272(18) | 10351(11) | 35(9) |
C211 | -1316(19) | 7126(16) | 7887(9) | 23(8) |
C214 | -3708(19) | 8201(17) | 11347(10) | 30(9) |
C215 | 3769(18) | 7882(16) | 2878(10) | 24(8) |
C216 | -5275(18) | 9373(16) | 7969(10) | 25(8) |
C217 | -3337(17) | 9299(15) | 9537(9) | 14(7) |
C218 | -1782(18) | 8929(16) | 5837(10) | 24(8) |
C219 | 2540(20) | 9116(18) | 5195(10) | 34(9) |
C221 | -4634(16) | 8664(14) | 10956(9) | 11(7) |
C222 | -4745(17) | 8720(15) | 11772(9) | 14(7) |
C224 | 3690(20) | 7730(20) | 5398(13) | 53(11) |
C227 | -7690(20) | 5639(19) | 11648(11) | 44(10) |
C229 | -6720(20) | 8987(18) | 9023(10) | 38(9) |
C231 | -4568(18) | 8877(17) | 7137(10) | 26(8) |
C234 | -5404(16) | 9532(14) | 7540(8) | 11(7) |
C235 | -740(20) | 7540(20) | 6935(13) | 60(12) |
C239 | -2900(20) | 10320(20) | 3046(13) | 56(11) |
C244 | -2320(20) | 6816(18) | 2930(11) | 33(9) |
C246 | -2458(19) | 7401(17) | 3592(10) | 31(9) |
C248 | -1520(20) | 6790(18) | 2915(11) | 36(9) |
C251 | -298(19) | 6698(17) | 9889(10) | 27(8) |
C253 | -6570(20) | 8218(17) | 7917(10) | 31(9) |
C254 | -7880(20) | 4700(20) | 8038(12) | 55(11) |
C255 | 460(20) | 8270(20) | 5696(12) | 45(10) |
C256 | 5720(20) | 8820(20) | 4475(12) | 58(11) |
C257 | -728(17) | 6739(15) | 9538(9) | 19(8) |
C258 | -4123(17) | 8402(15) | 11763(9) | 20(8) |
C259 | -1334(19) | 9338(18) | 3620(10) | 33(9) |
C262 | -8160(20) | 9370(20) | 8747(12) | 52(11) |
C263 | 3700(30) | 9560(20) | 5708(15) | 77(14) |
C264 | -1850(20) | 9678(19) | 3450(11) | 37(9) |
C266 | 4270(20) | 8255(18) | 4567(12) | 40(10) |
C267 | -7310(20) | 8222(19) | 7910(11) | 39(10) |
O269 | 1029(11) | 7926(10) | 3574(6) | 19(5) |
C291 | -500(30) | 10680(30) | 10162(17) | 91(15) |
C307 | 4000(20) | 8157(16) | 234(10) | 33(9) |
O23 | 8194(12) | 5084(11) | 502(7) | 32(6) |
O4 | -4006(11) | 6387(11) | 9384(6) | 18(5) |
O17 | -4039(10) | 7043(9) | 8564(5) | 14(4) |
C2 | -4638(17) | 5571(17) | 9328(9) | 25(8) |
C1 | -2969(16) | 6035(16) | 9924(9) | 18(7) |
O1a | -2589(14) | 5255(13) | 3926(8) | 49(7) |
C8 | -3510(17) | 5671(16) | 9771(9) | 15(7) |
C16 | -2393(18) | 5828(16) | 10163(9) | 23(8) |
C4 | -2858(17) | 4914(17) | 10138(9) | 25(8) |
C10 | 890(18) | 5541(16) | 4527(10) | 27(8) |
O1b | 3762(17) | 4100(16) | 5086(9) | 72(9) |
C11 | -4097(16) | 5880(16) | 9480(8) | 8(7) |
C6 | -2350(20) | 5285(19) | 10267(11) | 36(9) |
C5 | -3461(18) | 5128(16) | 9862(9) | 23(8) |
C13 | -1390(20) | 5060(20) | 4152(11) | 44(10) |
C32 | 2950(30) | 5450(20) | 4864(14) | 73(13) |
C21 | 375(17) | 5961(18) | 4364(9) | 17(7) |
C17 | -649(18) | 5217(17) | 4277(10) | 26(8) |
C3 | 2080(20) | 4737(19) | 4648(11) | 39(9) |
C33 | -3220(30) | 5590(30) | 3790(19) | 102(19) |
C44 | 3290(30) | 4520(30) | 4952(15) | 77(14) |
C7 | -5159(18) | 5764(17) | 9022(10) | 23(8) |
C42 | -3470(30) | 6590(30) | 2530(19) | 105(18) |
C9 | 2210(20) | 5280(20) | 4666(12) | 46(10) |
C49 | 3450(20) | 5060(20) | 4997(13) | 58(12) |
C72 | -8470(30) | 8420(30) | 7536(16) | 86(15) |
C12 | -900(16) | 6128(15) | 4150(8) | 14(7) |
C14 | 2620(20) | 4320(20) | 4793(12) | 51(11) |
C15 | -1836(19) | 5447(18) | 4020(10) | 31(9) |
C18 | -432(19) | 5752(18) | 4273(10) | 27(8) |
C62 | 4520(30) | 4310(30) | 5213(16) | 89(15) |
C19 | 1692(19) | 5707(18) | 4534(10) | 23(8) |
C1a | -1670(20) | 5990(20) | 4027(11) | 42(10) |
C1c | -1260(30) | 5450(20) | 10664(15) | 76(14) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
Ti1 | Ti4 | 3.450(9) | C77 | C84 | 1.33(5) | |
Ti1 | Ti5 | 3.429(7) | C77 | C155 | 1.54(4) | |
Ti1 | O5 | 2.04(2) | C77 | C176 | 1.45(4) | |
Ti1 | O16 | 1.80(2) | C78 | C127 | 1.37(4) | |
Ti1 | O18 | 1.98(2) | C78 | C150 | 1.54(4) | |
Ti1 | O28 | 1.94(2) | C79 | C115 | 1.41(4) | |
Ti1 | O31 | 2.041(19) | C79 | C205 | 1.44(4) | |
Ti1 | O269 | 1.794(18) | C79 | C210 | 1.49(4) | |
Ti2 | Ti3 | 3.442(9) | C80 | C144 | 1.45(5) | |
Ti2 | Ti6 | 3.435(9) | C81 | C163 | 1.44(5) | |
Ti2 | O8 | 2.07(3) | C81 | C211 | 1.31(5) | |
Ti2 | O29 | 1.967(17) | O82 | C200 | 1.45(4) | |
Ti2 | O34 | 1.83(2) | O82 | C239 | 1.51(5) | |
Ti2 | O56 | 2.06(2) | C83 | C132 | 1.36(4) | |
Ti2 | O4 | 2.01(2) | C83 | C160 | 1.46(4) | |
Ti2 | O17 | 1.768(19) | C84 | C253 | 1.42(5) | |
Ti3 | Ti6 | 3.441(6) | C85 | C93 | 1.44(5) | |
Ti3 | O15 | 1.814(16) | C86 | C87 | 1.54(4) | |
Ti3 | O20 | 2.068(17) | C86 | C168 | 1.28(4) | |
Ti3 | O21 | 1.995(18) | C87 | C111 | 1.40(4) | |
Ti3 | O34 | 1.79(2) | C87 | C125 | 1.31(5) | |
Ti3 | O49 | 2.011(18) | C89 | C180 | 1.40(5) | |
Ti3 | O55 | 2.07(3) | C89 | C219 | 1.43(5) | |
Ti4 | Ti5 | 3.431(8) | C90 | C114 | 1.34(5) | |
Ti4 | O12 | 1.96(3) | C90 | C182 | 1.41(5) | |
Ti4 | O16 | 1.84(2) | C91 | C98 | 1.44(5) | |
Ti4 | O22 | 1.94(2) | C91 | C124 | 1.48(4) | |
Ti4 | O41 | 1.780(19) | C92 | C266 | 1.42(5) | |
Ti4 | O47 | 2.08(3) | C94 | C110 | 1.46(4) | |
Ti4 | O72 | 2.03(2) | C95 | C103 | 1.36(5) | |
Ti5 | O1 | 2.09(2) | C95 | C157 | 1.43(4) | |
Ti5 | O7 | 1.99(2) | C96 | C185 | 1.37(6) | |
Ti5 | O10 | 1.97(2) | C96 | C266 | 1.36(4) | |
Ti5 | O19 | 2.100(18) | C97 | C130 | 1.46(4) | |
Ti5 | O41 | 1.85(2) | C97 | C172 | 1.41(5) | |
Ti5 | O269 | 1.832(19) | C97 | C259 | 1.47(5) | |
Ti6 | O2 | 2.09(2) | C98 | C215 | 1.43(4) | |
Ti6 | O3 | 2.103(16) | C99 | C169 | 1.34(4) | |
Ti6 | O15 | 1.813(16) | C100 | C159 | 1.40(5) | |
Ti6 | O24 | 1.987(19) | C101 | C136 | 1.31(4) | |
Ti6 | O36 | 1.977(18) | C101 | C218 | 1.43(4) | |
Ti6 | O17 | 1.91(2) | C102 | C191 | 1.44(5) | |
O1 | C149 | 1.29(3) | C102 | C229 | 1.46(4) | |
O2 | C207 | 1.29(3) | C103 | C122 | 1.41(5) | |
O3 | C193 | 1.26(3) | C104 | C140 | 1.47(5) | |
O5 | C130 | 1.32(4) | C104 | C187 | 1.47(5) | |
O6 | C95 | 1.37(4) | C107 | C235 | 1.42(6) | |
O6 | C133 | 1.32(5) | C108 | C171 | 1.40(4) | |
O7 | C98 | 1.28(4) | C108 | C188 | 1.28(4) | |
O8 | C7 | 1.27(4) | C111 | C219 | 1.33(4) | |
O9 | C60 | 1.40(4) | C113 | C156 | 1.43(4) | |
O9 | C112 | 1.46(3) | C114 | C178 | 1.47(4) | |
O10 | C131 | 1.30(3) | C114 | C7 | 1.54(5) | |
O11 | C46 | 1.30(4) | C115 | C257 | 1.36(4) | |
O11 | C307 | 1.44(3) | C116 | C128 | 1.45(5) | |
O12 | C21 | 1.25(4) | C116 | C202 | 1.43(5) | |
O13 | C71 | 1.39(3) | C117 | C177 | 1.38(4) | |
O13 | C147 | 1.44(5) | C117 | C190 | 1.44(6) | |
O14 | C94 | 1.41(4) | C118 | C231 | 1.46(5) | |
O14 | C196 | 1.38(4) | C118 | C234 | 1.30(4) | |
O18 | C199 | 1.24(3) | C119 | C172 | 1.43(5) | |
O19 | C139 | 1.26(4) | C119 | C200 | 1.41(6) | |
O20 | C123 | 1.28(3) | C121 | C159 | 1.42(5) | |
O21 | C205 | 1.29(3) | C123 | C154 | 1.50(4) | |
O22 | C121 | 1.34(3) | C123 | C164 | 1.34(4) | |
O24 | C81 | 1.34(3) | C125 | C180 | 1.43(4) | |
O26 | C184 | 1.45(3) | C127 | C155 | 1.29(5) | |
O26 | C222 | 1.41(3) | C128 | C177 | 1.49(5) | |
O27 | C140 | 1.44(4) | C129 | C182 | 1.44(5) | |
O27 | C179 | 1.42(5) | C129 | C186 | 1.37(5) | |
O28 | C86 | 1.36(4) | C130 | C168 | 1.44(4) | |
O29 | C155 | 1.32(3) | C132 | C193 | 1.48(5) | |
O30 | C65 | 1.43(3) | C134 | C141 | 1.31(4) | |
O30 | C109 | 1.48(4) | C134 | C199 | 1.47(4) | |
O31 | C141 | 1.30(3) | C135 | C221 | 1.30(3) | |
O32 | C142 | 1.40(3) | C135 | C222 | 1.44(4) | |
O32 | C234 | 1.50(4) | C136 | C167 | 1.41(4) | |
O33 | C170 | 1.40(3) | C138 | C244 | 1.36(4) | |
O33 | C251 | 1.34(3) | C138 | C246 | 1.36(5) | |
C35 | C100 | 1.55(5) | C139 | C215 | 1.47(5) | |
C35 | C122 | 1.40(4) | C140 | C204 | 1.22(3) | |
C35 | C189 | 1.29(5) | C141 | C174 | 1.54(4) | |
O36 | C83 | 1.30(3) | C145 | C174 | 1.50(5) | |
C37 | C113 | 1.39(5) | C145 | C218 | 1.44(4) | |
C37 | C151 | 1.49(5) | C146 | C217 | 1.38(4) | |
C37 | C193 | 1.39(3) | C148 | C163 | 1.42(5) | |
O38 | C101 | 1.43(3) | C148 | C204 | 1.45(5) | |
O38 | C165 | 1.46(4) | C150 | C192 | 1.34(4) | |
O39 | C195 | 1.43(4) | C154 | C214 | 1.43(4) | |
O39 | C262 | 1.53(5) | C154 | C221 | 1.35(4) | |
O40 | C129 | 1.36(4) | C157 | C189 | 1.44(5) | |
O40 | C254 | 1.49(4) | C160 | C198 | 1.43(4) | |
O42 | C51 | 1.35(4) | C160 | C231 | 1.40(4) | |
O42 | C255 | 1.42(4) | C163 | C187 | 1.42(4) | |
C43 | C99 | 1.33(5) | C164 | C205 | 1.41(4) | |
C43 | C139 | 1.46(4) | C167 | C174 | 1.32(4) | |
C43 | C153 | 1.54(5) | C173 | C194 | 1.46(4) | |
O44 | C108 | 1.42(4) | C173 | C248 | 1.35(5) | |
O44 | C227 | 1.43(4) | C175 | C191 | 1.40(5) | |
C46 | C54 | 1.47(4) | C176 | C209 | 1.36(5) | |
C46 | C85 | 1.38(5) | C177 | C217 | 1.36(5) | |
O47 | C19 | 1.27(4) | C178 | C186 | 1.41(5) | |
O48 | C96 | 1.35(4) | C185 | C224 | 1.47(6) | |
O48 | C256 | 1.46(5) | C188 | C192 | 1.42(5) | |
O49 | C57 | 1.31(4) | C190 | C202 | 1.39(6) | |
C50 | C74 | 1.48(5) | C194 | C199 | 1.46(5) | |
C50 | C131 | 1.51(5) | C194 | C246 | 1.39(4) | |
C50 | C162 | 1.35(4) | C195 | C229 | 1.48(6) | |
C51 | C80 | 1.36(4) | C198 | C216 | 1.38(5) | |
C51 | C107 | 1.39(5) | C200 | C264 | 1.37(6) | |
C52 | C93 | 1.33(4) | C207 | C211 | 1.42(5) | |
C52 | C149 | 1.40(4) | C208 | C210 | 1.36(4) | |
C52 | C183 | 1.41(5) | C208 | C251 | 1.40(4) | |
C53 | C150 | 1.41(4) | C209 | C267 | 1.57(6) | |
C53 | C171 | 1.41(5) | C214 | C258 | 1.38(4) | |
C54 | C183 | 1.52(5) | C216 | C234 | 1.35(4) | |
O55 | C217 | 1.29(4) | C222 | C258 | 1.31(4) | |
O56 | C78 | 1.28(3) | C244 | C248 | 1.37(4) | |
C57 | C146 | 1.40(5) | C251 | C257 | 1.35(4) | |
C57 | C191 | 1.44(4) | C253 | C267 | 1.28(4) | |
O58 | C244 | 1.41(4) | C259 | C264 | 1.36(5) | |
O58 | C42 | 1.55(5) | O23 | C61 | 1.33(4) | |
C59 | C94 | 1.38(5) | O23 | C1c1 | 1.44(5) | |
C59 | C162 | 1.36(5) | O4 | C11 | 1.28(4) | |
C60 | C61 | 1.31(4) | C2 | C11 | 1.33(5) | |
C60 | C120 | 1.48(4) | C2 | C7 | 1.43(4) | |
C61 | C124 | 1.40(5) | C1 | C8 | 1.41(5) | |
O63 | C89 | 1.40(4) | C1 | C16 | 1.38(4) | |
O63 | C263 | 1.35(4) | O1a | C33 | 1.45(5) | |
C64 | C65 | 1.34(4) | O1a | C15 | 1.44(4) | |
C64 | C153 | 1.40(4) | C8 | C11 | 1.49(4) | |
C65 | C169 | 1.37(5) | C8 | C5 | 1.36(5) | |
C66 | C131 | 1.35(5) | C16 | C6 | 1.37(5) | |
C66 | C149 | 1.44(4) | C4 | C6 | 1.35(5) | |
O67 | C267 | 1.30(4) | C4 | C5 | 1.49(4) | |
O67 | C72 | 1.47(5) | C10 | C21 | 1.47(5) | |
O68 | C202 | 1.44(6) | C10 | C19 | 1.44(5) | |
O68 | C291 | 1.46(5) | O1b | C44 | 1.39(6) | |
C69 | C71 | 1.45(5) | O1b | C62 | 1.50(6) | |
C69 | C151 | 1.39(4) | C13 | C17 | 1.43(5) | |
C70 | C175 | 1.31(4) | C13 | C15 | 1.31(5) | |
C70 | C195 | 1.37(5) | C32 | C9 | 1.52(6) | |
C71 | C156 | 1.42(5) | C32 | C49 | 1.38(6) | |
O72 | C100 | 1.29(3) | C21 | C18 | 1.54(5) | |
C73 | C91 | 1.38(5) | C17 | C18 | 1.36(5) | |
C73 | C120 | 1.39(5) | C3 | C9 | 1.36(6) | |
C74 | C110 | 1.31(5) | C3 | C14 | 1.47(5) | |
C75 | C92 | 1.34(5) | C44 | C49 | 1.36(7) | |
C75 | C121 | 1.49(5) | C44 | C14 | 1.40(6) | |
C75 | C224 | 1.46(5) | C9 | C19 | 1.45(5) | |
C76 | C144 | 1.37(5) | C12 | C18 | 1.30(4) | |
C76 | C207 | 1.45(5) | C12 | C1a | 1.47(5) | |
C76 | C235 | 1.42(5) | C15 | C1a | 1.36(6) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
Ti5 | Ti1 | Ti4 | 59.84(16) | C144 | C80 | C51 | 119(4) | |
O5 | Ti1 | Ti4 | 170.9(6) | C163 | C81 | O24 | 113(3) | |
O5 | Ti1 | Ti5 | 111.5(6) | C211 | C81 | O24 | 122(3) | |
O16 | Ti1 | Ti4 | 18.8(6) | C211 | C81 | C163 | 125(3) | |
O16 | Ti1 | Ti5 | 78.6(6) | C239 | O82 | C200 | 111(3) | |
O16 | Ti1 | O5 | 168.7(8) | C132 | C83 | O36 | 125(3) | |
O18 | Ti1 | Ti4 | 99.1(7) | C160 | C83 | O36 | 114(2) | |
O18 | Ti1 | Ti5 | 94.0(5) | C160 | C83 | C132 | 121(2) | |
O18 | Ti1 | O5 | 83.9(9) | C253 | C84 | C77 | 121(3) | |
O18 | Ti1 | O16 | 100.8(10) | C93 | C85 | C46 | 124(3) | |
O28 | Ti1 | Ti4 | 96.4(6) | C87 | C86 | O28 | 113(2) | |
O28 | Ti1 | Ti5 | 100.2(6) | C168 | C86 | O28 | 122(3) | |
O28 | Ti1 | O5 | 81.9(9) | C168 | C86 | C87 | 125(3) | |
O28 | Ti1 | O16 | 91.5(9) | C111 | C87 | C86 | 117(3) | |
O28 | Ti1 | O18 | 162.9(8) | C125 | C87 | C86 | 121(2) | |
O31 | Ti1 | Ti4 | 110.9(7) | C125 | C87 | C111 | 121(3) | |
O31 | Ti1 | Ti5 | 169.8(8) | C180 | C89 | O63 | 116(3) | |
O31 | Ti1 | O5 | 77.9(9) | C219 | C89 | O63 | 123(3) | |
O31 | Ti1 | O16 | 92.4(9) | C219 | C89 | C180 | 121(3) | |
O31 | Ti1 | O18 | 83.1(8) | C182 | C90 | C114 | 121(3) | |
O31 | Ti1 | O28 | 84.6(8) | C98 | C91 | C73 | 125(3) | |
O269 | Ti1 | Ti4 | 79.1(7) | C124 | C91 | C73 | 118(3) | |
O269 | Ti1 | Ti5 | 19.2(7) | C124 | C91 | C98 | 117(3) | |
O269 | Ti1 | O5 | 92.4(9) | C266 | C92 | C75 | 118(3) | |
O269 | Ti1 | O16 | 97.8(9) | C85 | C93 | C52 | 121(4) | |
O269 | Ti1 | O18 | 90.3(8) | C59 | C94 | O14 | 119(2) | |
O269 | Ti1 | O28 | 99.8(9) | C110 | C94 | O14 | 121(3) | |
O269 | Ti1 | O31 | 168.7(8) | C110 | C94 | C59 | 120(4) | |
Ti6 | Ti2 | Ti3 | 60.06(17) | C103 | C95 | O6 | 117(2) | |
O8 | Ti2 | Ti3 | 169.7(6) | C157 | C95 | O6 | 120(3) | |
O8 | Ti2 | Ti6 | 110.9(6) | C157 | C95 | C103 | 123(3) | |
O29 | Ti2 | Ti3 | 98.4(7) | C185 | C96 | O48 | 114(3) | |
O29 | Ti2 | Ti6 | 92.8(6) | C266 | C96 | O48 | 128(3) | |
O29 | Ti2 | O8 | 86.4(8) | C266 | C96 | C185 | 118(4) | |
O34 | Ti2 | Ti3 | 18.2(7) | C172 | C97 | C130 | 123(3) | |
O34 | Ti2 | Ti6 | 78.1(7) | C259 | C97 | C130 | 116(3) | |
O34 | Ti2 | O8 | 168.3(10) | C259 | C97 | C172 | 121(3) | |
O34 | Ti2 | O29 | 100.8(9) | C91 | C98 | O7 | 118(2) | |
O56 | Ti2 | Ti3 | 109.3(6) | C215 | C98 | O7 | 123(3) | |
O56 | Ti2 | Ti6 | 168.1(7) | C215 | C98 | C91 | 119(3) | |
O56 | Ti2 | O8 | 80.1(9) | C169 | C99 | C43 | 122(4) | |
O56 | Ti2 | O29 | 83.1(8) | O72 | C100 | C35 | 116(3) | |
O56 | Ti2 | O34 | 91.6(9) | C159 | C100 | C35 | 121(2) | |
O4 | Ti2 | Ti3 | 96.2(7) | C159 | C100 | O72 | 123(3) | |
O4 | Ti2 | Ti6 | 98.7(6) | C136 | C101 | O38 | 115(3) | |
O4 | Ti2 | O8 | 80.0(9) | C218 | C101 | O38 | 120(2) | |
O4 | Ti2 | O29 | 164.6(10) | C218 | C101 | C136 | 125(3) | |
O4 | Ti2 | O34 | 91.5(9) | C229 | C102 | C191 | 122(3) | |
O4 | Ti2 | O56 | 87.5(8) | C122 | C103 | C95 | 120(3) | |
O17 | Ti2 | Ti3 | 81.7(7) | C187 | C104 | C140 | 114(3) | |
O17 | Ti2 | Ti6 | 21.7(7) | C235 | C107 | C51 | 118(3) | |
O17 | Ti2 | O8 | 89.4(9) | C171 | C108 | O44 | 121(3) | |
O17 | Ti2 | O29 | 88.4(8) | C188 | C108 | O44 | 115(3) | |
O17 | Ti2 | O34 | 99.8(10) | C188 | C108 | C171 | 124(3) | |
O17 | Ti2 | O56 | 166.9(8) | C94 | C110 | C74 | 117(3) | |
O17 | Ti2 | O4 | 98.5(8) | C219 | C111 | C87 | 122(4) | |
Ti6 | Ti3 | Ti2 | 59.87(16) | C156 | C113 | C37 | 124(3) | |
O15 | Ti3 | Ti2 | 78.3(7) | C178 | C114 | C90 | 124(3) | |
O15 | Ti3 | Ti6 | 18.4(7) | C7 | C114 | C90 | 126(3) | |
O20 | Ti3 | Ti2 | 109.4(7) | C7 | C114 | C178 | 110(3) | |
O20 | Ti3 | Ti6 | 166.9(8) | C257 | C115 | C79 | 122(2) | |
O20 | Ti3 | O15 | 168.7(8) | C202 | C116 | C128 | 112(4) | |
O21 | Ti3 | Ti2 | 97.9(7) | C190 | C117 | C177 | 124(4) | |
O21 | Ti3 | Ti6 | 91.0(5) | C234 | C118 | C231 | 115(3) | |
O21 | Ti3 | O15 | 87.8(7) | C200 | C119 | C172 | 113(4) | |
O21 | Ti3 | O20 | 82.9(7) | C73 | C120 | C60 | 115(3) | |
O34 | Ti3 | Ti2 | 18.6(5) | C75 | C121 | O22 | 116(3) | |
O34 | Ti3 | Ti6 | 78.4(6) | C159 | C121 | O22 | 120(3) | |
O34 | Ti3 | O15 | 96.7(9) | C159 | C121 | C75 | 124(3) | |
O34 | Ti3 | O20 | 90.8(9) | C103 | C122 | C35 | 117(3) | |
O34 | Ti3 | O21 | 96.2(9) | C154 | C123 | O20 | 113(2) | |
O49 | Ti3 | Ti2 | 90.2(6) | C164 | C123 | O20 | 123(3) | |
O49 | Ti3 | Ti6 | 97.5(5) | C164 | C123 | C154 | 124(2) | |
O49 | Ti3 | O15 | 98.8(7) | C91 | C124 | C61 | 118(3) | |
O49 | Ti3 | O20 | 89.7(7) | C180 | C125 | C87 | 121(3) | |
O49 | Ti3 | O21 | 170.5(8) | C155 | C127 | C78 | 128(3) | |
O49 | Ti3 | O34 | 89.8(9) | C177 | C128 | C116 | 125(3) | |
O55 | Ti3 | Ti2 | 166.1(5) | C182 | C129 | O40 | 111(4) | |
O55 | Ti3 | Ti6 | 110.7(6) | C186 | C129 | O40 | 128(3) | |
O55 | Ti3 | O15 | 92.7(9) | C186 | C129 | C182 | 121(3) | |
O55 | Ti3 | O20 | 81.2(9) | C97 | C130 | O5 | 118(2) | |
O55 | Ti3 | O21 | 92.3(9) | C168 | C130 | O5 | 120(3) | |
O55 | Ti3 | O34 | 167.5(8) | C168 | C130 | C97 | 123(3) | |
O55 | Ti3 | O49 | 80.7(9) | C50 | C131 | O10 | 117(3) | |
Ti5 | Ti4 | Ti1 | 59.77(16) | C66 | C131 | O10 | 122(3) | |
O12 | Ti4 | Ti1 | 89.0(7) | C66 | C131 | C50 | 121(2) | |
O12 | Ti4 | Ti5 | 96.9(6) | C193 | C132 | C83 | 122(3) | |
O16 | Ti4 | Ti1 | 18.4(6) | C199 | C134 | C141 | 122(3) | |
O16 | Ti4 | Ti5 | 78.0(7) | C222 | C135 | C221 | 117(3) | |
O16 | Ti4 | O12 | 88.3(10) | C167 | C136 | C101 | 120(3) | |
O22 | Ti4 | Ti1 | 100.1(8) | C246 | C138 | C244 | 121(3) | |
O22 | Ti4 | Ti5 | 91.7(7) | C43 | C139 | O19 | 115(3) | |
O22 | Ti4 | O12 | 169.8(11) | C215 | C139 | O19 | 125(2) | |
O22 | Ti4 | O16 | 98.8(10) | C215 | C139 | C43 | 120(3) | |
O41 | Ti4 | Ti1 | 79.2(6) | C104 | C140 | O27 | 105(2) | |
O41 | Ti4 | Ti5 | 19.6(7) | C204 | C140 | O27 | 129(4) | |
O41 | Ti4 | O12 | 96.1(9) | C204 | C140 | C104 | 125(3) | |
O41 | Ti4 | O16 | 97.6(9) | C134 | C141 | O31 | 128(2) | |
O41 | Ti4 | O22 | 90.1(9) | C174 | C141 | O31 | 115(2) | |
O47 | Ti4 | Ti1 | 167.4(5) | C174 | C141 | C134 | 117(2) | |
O47 | Ti4 | Ti5 | 111.0(6) | C80 | C144 | C76 | 121(3) | |
O47 | Ti4 | O12 | 83.6(11) | C218 | C145 | C174 | 116(3) | |
O47 | Ti4 | O16 | 168.5(12) | C217 | C146 | C57 | 128(3) | |
O47 | Ti4 | O22 | 88.3(10) | C204 | C148 | C163 | 120(3) | |
O47 | Ti4 | O41 | 91.5(9) | C52 | C149 | O1 | 124(3) | |
O72 | Ti4 | Ti1 | 108.1(6) | C66 | C149 | O1 | 118(2) | |
O72 | Ti4 | Ti5 | 165.5(7) | C66 | C149 | C52 | 118(2) | |
O72 | Ti4 | O12 | 90.4(9) | C78 | C150 | C53 | 115(2) | |
O72 | Ti4 | O16 | 89.7(8) | C192 | C150 | C53 | 121(3) | |
O72 | Ti4 | O22 | 82.4(9) | C192 | C150 | C78 | 125(2) | |
O72 | Ti4 | O41 | 170.3(8) | C69 | C151 | C37 | 123(3) | |
O72 | Ti4 | O47 | 82.2(9) | C64 | C153 | C43 | 115(3) | |
Ti4 | Ti5 | Ti1 | 60.40(16) | C214 | C154 | C123 | 120(3) | |
O1 | Ti5 | Ti1 | 112.2(5) | C221 | C154 | C123 | 123(2) | |
O1 | Ti5 | Ti4 | 168.9(6) | C221 | C154 | C214 | 117(2) | |
O7 | Ti5 | Ti1 | 92.0(5) | C77 | C155 | O29 | 111(3) | |
O7 | Ti5 | Ti4 | 98.1(6) | C127 | C155 | O29 | 122(2) | |
O7 | Ti5 | O1 | 90.2(9) | C127 | C155 | C77 | 125(3) | |
O10 | Ti5 | Ti1 | 97.4(5) | C113 | C156 | C71 | 115(3) | |
O10 | Ti5 | Ti4 | 92.8(7) | C189 | C157 | C95 | 112(3) | |
O10 | Ti5 | O1 | 79.6(9) | C121 | C159 | C100 | 123(3) | |
O10 | Ti5 | O7 | 168.2(8) | C198 | C160 | C83 | 118(2) | |
O19 | Ti5 | Ti1 | 169.0(5) | C231 | C160 | C83 | 123(2) | |
O19 | Ti5 | Ti4 | 110.9(6) | C231 | C160 | C198 | 118(3) | |
O19 | Ti5 | O1 | 77.5(7) | C59 | C162 | C50 | 121(3) | |
O19 | Ti5 | O7 | 82.4(8) | C148 | C163 | C81 | 121(3) | |
O19 | Ti5 | O10 | 89.5(8) | C187 | C163 | C81 | 120(3) | |
O41 | Ti5 | Ti1 | 79.1(6) | C187 | C163 | C148 | 118(3) | |
O41 | Ti5 | Ti4 | 18.8(5) | C205 | C164 | C123 | 126(2) | |
O41 | Ti5 | O1 | 164.5(9) | C174 | C167 | C136 | 121(3) | |
O41 | Ti5 | O7 | 100.4(9) | C130 | C168 | C86 | 126(4) | |
O41 | Ti5 | O10 | 88.5(10) | C99 | C169 | C65 | 121(4) | |
O41 | Ti5 | O19 | 92.6(8) | C108 | C171 | C53 | 118(3) | |
O269 | Ti5 | Ti1 | 18.8(6) | C119 | C172 | C97 | 122(3) | |
O269 | Ti5 | Ti4 | 79.2(7) | C248 | C173 | C194 | 120(3) | |
O269 | Ti5 | O1 | 93.5(8) | C145 | C174 | C141 | 113(3) | |
O269 | Ti5 | O7 | 90.0(9) | C167 | C174 | C141 | 126(3) | |
O269 | Ti5 | O10 | 96.6(8) | C167 | C174 | C145 | 122(3) | |
O269 | Ti5 | O19 | 168.1(11) | C191 | C175 | C70 | 125(4) | |
O269 | Ti5 | O41 | 97.8(9) | C209 | C176 | C77 | 118(4) | |
Ti3 | Ti6 | Ti2 | 60.07(17) | C128 | C177 | C117 | 115(3) | |
O2 | Ti6 | Ti2 | 168.2(5) | C217 | C177 | C117 | 122(4) | |
O2 | Ti6 | Ti3 | 110.1(5) | C217 | C177 | C128 | 122(3) | |
O3 | Ti6 | Ti2 | 111.7(7) | C186 | C178 | C114 | 113(4) | |
O3 | Ti6 | Ti3 | 169.2(5) | C125 | C180 | C89 | 116(4) | |
O3 | Ti6 | O2 | 78.9(8) | C129 | C182 | C90 | 117(4) | |
O15 | Ti6 | Ti2 | 78.5(7) | C54 | C183 | C52 | 124(3) | |
O15 | Ti6 | Ti3 | 18.4(7) | C224 | C185 | C96 | 121(3) | |
O15 | Ti6 | O2 | 91.7(8) | C178 | C186 | C129 | 124(3) | |
O15 | Ti6 | O3 | 167.6(10) | C163 | C187 | C104 | 120(4) | |
O24 | Ti6 | Ti2 | 90.8(6) | C192 | C188 | C108 | 118(3) | |
O24 | Ti6 | Ti3 | 97.4(5) | C157 | C189 | C35 | 124(3) | |
O24 | Ti6 | O2 | 83.9(8) | C202 | C190 | C117 | 117(4) | |
O24 | Ti6 | O3 | 89.4(7) | C102 | C191 | C57 | 115(3) | |
O24 | Ti6 | O15 | 97.7(7) | C175 | C191 | C57 | 128(3) | |
O36 | Ti6 | Ti2 | 96.1(6) | C175 | C191 | C102 | 117(3) | |
O36 | Ti6 | Ti3 | 92.6(5) | C188 | C192 | C150 | 121(3) | |
O36 | Ti6 | O2 | 90.6(9) | C37 | C193 | O3 | 123(3) | |
O36 | Ti6 | O3 | 81.0(7) | C132 | C193 | O3 | 119(2) | |
O36 | Ti6 | O15 | 91.1(7) | C132 | C193 | C37 | 118(3) | |
O36 | Ti6 | O24 | 169.7(7) | C199 | C194 | C173 | 117(3) | |
O17 | Ti6 | Ti2 | 20.1(5) | C246 | C194 | C173 | 116(3) | |
O17 | Ti6 | Ti3 | 80.1(5) | C246 | C194 | C199 | 127(3) | |
O17 | Ti6 | O2 | 168.3(8) | C70 | C195 | O39 | 115(3) | |
O17 | Ti6 | O3 | 91.7(8) | C229 | C195 | O39 | 120(3) | |
O17 | Ti6 | O15 | 98.5(8) | C229 | C195 | C70 | 125(3) | |
O17 | Ti6 | O24 | 89.1(9) | C216 | C198 | C160 | 120(3) | |
O17 | Ti6 | O36 | 94.8(8) | C134 | C199 | O18 | 119(2) | |
C149 | O1 | Ti5 | 131(2) | C194 | C199 | O18 | 120(2) | |
C207 | O2 | Ti6 | 125(2) | C194 | C199 | C134 | 121(3) | |
C193 | O3 | Ti6 | 130(2) | C119 | C200 | O82 | 110(4) | |
C130 | O5 | Ti1 | 132.0(15) | C264 | C200 | O82 | 124(3) | |
C133 | O6 | C95 | 116(2) | C264 | C200 | C119 | 126(3) | |
C98 | O7 | Ti5 | 135.0(18) | C116 | C202 | O68 | 106(4) | |
C7 | O8 | Ti2 | 130.4(17) | C190 | C202 | O68 | 128(3) | |
C112 | O9 | C60 | 113(2) | C190 | C202 | C116 | 126(4) | |
C131 | O10 | Ti5 | 135(2) | C148 | C204 | C140 | 122(4) | |
C307 | O11 | C46 | 118(3) | C79 | C205 | O21 | 113(2) | |
C21 | O12 | Ti4 | 132.7(17) | C164 | C205 | O21 | 121(2) | |
C147 | O13 | C71 | 118(3) | C164 | C205 | C79 | 125(2) | |
C196 | O14 | C94 | 117(2) | C76 | C207 | O2 | 117(3) | |
Ti6 | O15 | Ti3 | 143.2(13) | C211 | C207 | O2 | 122(3) | |
Ti4 | O16 | Ti1 | 142.8(11) | C211 | C207 | C76 | 121(3) | |
C199 | O18 | Ti1 | 136.7(18) | C251 | C208 | C210 | 119(2) | |
C139 | O19 | Ti5 | 127(2) | C267 | C209 | C176 | 119(3) | |
C123 | O20 | Ti3 | 131.6(18) | C208 | C210 | C79 | 123(3) | |
C205 | O21 | Ti3 | 133.9(17) | C207 | C211 | C81 | 127(3) | |
C121 | O22 | Ti4 | 137(2) | C258 | C214 | C154 | 118(3) | |
C81 | O24 | Ti6 | 131.0(19) | C139 | C215 | C98 | 120(3) | |
C222 | O26 | C184 | 117(2) | C234 | C216 | C198 | 117(3) | |
C179 | O27 | C140 | 110(2) | C146 | C217 | O55 | 118(3) | |
C86 | O28 | Ti1 | 134.4(16) | C177 | C217 | O55 | 118(3) | |
C155 | O29 | Ti2 | 131(2) | C177 | C217 | C146 | 123(3) | |
C109 | O30 | C65 | 113(3) | C145 | C218 | C101 | 116(3) | |
C141 | O31 | Ti1 | 128.0(15) | C111 | C219 | C89 | 118(3) | |
C234 | O32 | C142 | 114(2) | C154 | C221 | C135 | 125(2) | |
C251 | O33 | C170 | 115(2) | C135 | C222 | O26 | 124(2) | |
Ti3 | O34 | Ti2 | 143.2(11) | C258 | C222 | O26 | 116(2) | |
C122 | C35 | C100 | 117(3) | C258 | C222 | C135 | 120(2) | |
C189 | C35 | C100 | 120(2) | C185 | C224 | C75 | 116(4) | |
C189 | C35 | C122 | 122(3) | C195 | C229 | C102 | 112(3) | |
C83 | O36 | Ti6 | 131.8(16) | C160 | C231 | C118 | 120(3) | |
C151 | C37 | C113 | 117(3) | C118 | C234 | O32 | 109(2) | |
C193 | C37 | C113 | 121(3) | C216 | C234 | O32 | 121(2) | |
C193 | C37 | C151 | 121(3) | C216 | C234 | C118 | 129(3) | |
C165 | O38 | C101 | 116(2) | C107 | C235 | C76 | 121(5) | |
C262 | O39 | C195 | 117(3) | C138 | C244 | O58 | 126(3) | |
C254 | O40 | C129 | 110(3) | C248 | C244 | O58 | 113(3) | |
Ti5 | O41 | Ti4 | 141.7(11) | C248 | C244 | C138 | 120(3) | |
C255 | O42 | C51 | 121(3) | C194 | C246 | C138 | 121(3) | |
C139 | C43 | C99 | 128(3) | C244 | C248 | C173 | 121(3) | |
C153 | C43 | C99 | 118(3) | C208 | C251 | O33 | 113(2) | |
C153 | C43 | C139 | 114(3) | C257 | C251 | O33 | 129(3) | |
C227 | O44 | C108 | 118(2) | C257 | C251 | C208 | 118(3) | |
C54 | C46 | O11 | 113(4) | C267 | C253 | C84 | 122(4) | |
C85 | C46 | O11 | 128(3) | C251 | C257 | C115 | 124(3) | |
C85 | C46 | C54 | 119(3) | C222 | C258 | C214 | 122(3) | |
C19 | O47 | Ti4 | 127.0(19) | C264 | C259 | C97 | 116(4) | |
C256 | O48 | C96 | 115(3) | C259 | C264 | C200 | 122(4) | |
C57 | O49 | Ti3 | 133.0(17) | C96 | C266 | C92 | 125(4) | |
C131 | C50 | C74 | 118(2) | C209 | C267 | O67 | 119(3) | |
C162 | C50 | C74 | 117(4) | C253 | C267 | O67 | 123(4) | |
C162 | C50 | C131 | 124(3) | C253 | C267 | C209 | 118(3) | |
C80 | C51 | O42 | 115(4) | Ti5 | O269 | Ti1 | 142.0(12) | |
C107 | C51 | O42 | 121(3) | C1c1 | O23 | C61 | 119(4) | |
C107 | C51 | C80 | 123(3) | C11 | O4 | Ti2 | 133.8(17) | |
C149 | C52 | C93 | 123(4) | Ti6 | O17 | Ti2 | 138.2(11) | |
C183 | C52 | C93 | 118(3) | C7 | C2 | C11 | 124(4) | |
C183 | C52 | C149 | 118(3) | C16 | C1 | C8 | 119(4) | |
C171 | C53 | C150 | 118(3) | C15 | O1a | C33 | 126(4) | |
C183 | C54 | C46 | 113(4) | C11 | C8 | C1 | 120(4) | |
C217 | O55 | Ti3 | 134(2) | C5 | C8 | C1 | 120(3) | |
C78 | O56 | Ti2 | 129.7(16) | C5 | C8 | C11 | 120(3) | |
C146 | C57 | O49 | 121(3) | C6 | C16 | C1 | 122(3) | |
C191 | C57 | O49 | 116(3) | C5 | C4 | C6 | 116(4) | |
C191 | C57 | C146 | 122(3) | C19 | C10 | C21 | 115(4) | |
C42 | O58 | C244 | 116(3) | C62 | O1b | C44 | 111(5) | |
C162 | C59 | C94 | 121(3) | C2 | C11 | O4 | 124(3) | |
C61 | C60 | O9 | 128(3) | C8 | C11 | O4 | 112(3) | |
C120 | C60 | O9 | 109(3) | C8 | C11 | C2 | 124(4) | |
C120 | C60 | C61 | 123(3) | C16 | C6 | O232 | 122(3) | |
C124 | C61 | C60 | 122(3) | C4 | C6 | O232 | 115(4) | |
C263 | O63 | C89 | 122(3) | C4 | C6 | C16 | 123(3) | |
C153 | C64 | C65 | 121(3) | C4 | C5 | C8 | 121(3) | |
C64 | C65 | O30 | 124(3) | C15 | C13 | C17 | 117(4) | |
C169 | C65 | O30 | 114(3) | C49 | C32 | C9 | 120(5) | |
C169 | C65 | C64 | 122(3) | C10 | C21 | O12 | 127(3) | |
C149 | C66 | C131 | 125(3) | C18 | C21 | O12 | 118(3) | |
C72 | O67 | C267 | 123(4) | C18 | C21 | C10 | 115(4) | |
C291 | O68 | C202 | 110(4) | C18 | C17 | C13 | 121(3) | |
C151 | C69 | C71 | 116(3) | C14 | C3 | C9 | 123(3) | |
C195 | C70 | C175 | 119(4) | C49 | C44 | O1b | 124(4) | |
C69 | C71 | O13 | 122(3) | C14 | C44 | O1b | 112(5) | |
C156 | C71 | O13 | 112(3) | C14 | C44 | C49 | 124(5) | |
C156 | C71 | C69 | 125(3) | C114 | C7 | O8 | 119(3) | |
C100 | O72 | Ti4 | 135(2) | C2 | C7 | O8 | 121(3) | |
C120 | C73 | C91 | 124(3) | C2 | C7 | C114 | 119(4) | |
C110 | C74 | C50 | 123(3) | C3 | C9 | C32 | 116(4) | |
C121 | C75 | C92 | 119(3) | C19 | C9 | C32 | 119(4) | |
C224 | C75 | C92 | 122(4) | C19 | C9 | C3 | 125(3) | |
C224 | C75 | C121 | 119(4) | C44 | C49 | C32 | 121(4) | |
C207 | C76 | C144 | 123(3) | C1a | C12 | C18 | 121(4) | |
C235 | C76 | C144 | 119(3) | C44 | C14 | C3 | 116(5) | |
C235 | C76 | C207 | 118(4) | C13 | C15 | O1a | 113(4) | |
C155 | C77 | C84 | 120(3) | C1a | C15 | O1a | 121(3) | |
C176 | C77 | C84 | 121(3) | C1a | C15 | C13 | 125(4) | |
C176 | C77 | C155 | 118(3) | C17 | C18 | C21 | 125(3) | |
C127 | C78 | O56 | 122(3) | C12 | C18 | C21 | 115(4) | |
C150 | C78 | O56 | 115(2) | C12 | C18 | C17 | 120(3) | |
C150 | C78 | C127 | 123(2) | C10 | C19 | O47 | 128(3) | |
C205 | C79 | C115 | 121(2) | C9 | C19 | O47 | 117(3) | |
C210 | C79 | C115 | 111(3) | C9 | C19 | C10 | 115(4) | |
C210 | C79 | C205 | 124(2) | C15 | C1a | C12 | 115(3) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H259 | -1385(19) | 8961(18) | 3613(10) | 40(10) |
H264 | -2270(20) | 9530(19) | 3325(11) | 44(11) |
H119 | -1170(20) | 10900(20) | 3658(11) | 55(12) |
H172 | -240(17) | 10329(15) | 3977(9) | 24(9) |
H246 | -2789(19) | 7588(17) | 3827(10) | 37(11) |
H138 | -3300(20) | 7199(19) | 3226(11) | 52(12) |
H248 | -1210(20) | 6580(18) | 2686(11) | 43(11) |
H173 | -623(18) | 7056(15) | 3209(9) | 24(9) |
H125 | 1158(17) | 10106(15) | 4778(9) | 19(9) |
H180 | 2152(19) | 10443(18) | 5188(10) | 45(11) |
H219 | 2900(20) | 8862(18) | 5288(10) | 40(11) |
H111 | 1911(16) | 8594(16) | 4904(9) | 24(9) |
H167 | -2855(18) | 8158(16) | 5003(10) | 30(10) |
H136 | -3540(20) | 8509(16) | 5706(10) | 33(10) |
H218 | -1535(18) | 9106(16) | 6058(10) | 29(10) |
H145 | -810(20) | 8796(16) | 5317(10) | 32(10) |
H12 | -741(16) | 6490(15) | 4141(8) | 17(8) |
H1a | -2030(20) | 6260(20) | 3958(11) | 51(12) |
H13 | -1540(20) | 4700(20) | 4164(11) | 53(12) |
H17 | -309(18) | 4951(17) | 4363(10) | 31(10) |
H224 | 3480(20) | 7580(20) | 5687(13) | 64(13) |
H185 | 4770(20) | 7999(19) | 5559(11) | 42(11) |
H266 | 4460(20) | 8428(18) | 4285(12) | 48(11) |
H92 | 3296(18) | 7936(17) | 4331(10) | 28(10) |
H3 | 1620(20) | 4620(19) | 4540(11) | 47(11) |
H14 | 2510(20) | 3950(20) | 4779(12) | 61(13) |
H49 | 3900(20) | 5160(20) | 5119(13) | 69(14) |
H32 | 3060(30) | 5820(20) | 4896(14) | 87(16) |
H189 | 203(18) | 6274(16) | 5659(9) | 24(9) |
H157 | -461(18) | 5840(16) | 6354(9) | 29(9) |
H103 | 1034(18) | 6665(17) | 7056(10) | 29(10) |
H122 | 1701(19) | 7022(16) | 6342(9) | 30(10) |
H183 | 2301(18) | 8571(18) | 2055(10) | 33(10) |
H54 | 3016(19) | 9010(19) | 1343(10) | 44(11) |
H85 | 3202(17) | 7473(17) | 787(9) | 23(9) |
H93 | 2393(17) | 7121(16) | 1445(9) | 27(9) |
H124 | 2610(20) | 8885(16) | 3889(10) | 31(10) |
H61 | 3145(18) | 9639(16) | 4210(9) | 20(9) |
H120 | 5277(19) | 9366(15) | 3415(9) | 26(9) |
H73 | 4763(18) | 8607(17) | 3092(10) | 29(10) |
H162 | 663(17) | 6305(15) | 1870(9) | 21(9) |
H59 | -173(17) | 5598(16) | 1837(9) | 20(9) |
H110 | -516(17) | 5470(15) | 3261(9) | 23(9) |
H74 | 378(18) | 6135(17) | 3277(10) | 29(10) |
H153 | 4331(17) | 7862(16) | 1981(9) | 29(9) |
H64 | 4974(16) | 7454(14) | 1284(9) | 16(8) |
H169 | 4365(16) | 5979(16) | 1766(9) | 22(9) |
H99 | 3698(17) | 6319(16) | 2443(10) | 26(9) |
H178 | -6337(16) | 6045(16) | 8610(9) | 23(9) |
H186 | -7309(19) | 5492(17) | 8353(9) | 30(10) |
H182 | -6240(20) | 4110(19) | 8703(11) | 49(11) |
H90 | -5294(18) | 4651(17) | 8996(9) | 28(10) |
H176 | -7810(20) | 7354(17) | 8821(11) | 40(11) |
H209 | -8390(20) | 7824(19) | 8264(11) | 54(12) |
H253 | -6240(20) | 8428(17) | 7698(10) | 38(10) |
H84 | -5674(19) | 7885(16) | 8220(9) | 25(9) |
H192 | -7876(19) | 6832(17) | 10025(10) | 32(10) |
H188 | -8570(20) | 6427(18) | 10706(10) | 42(11) |
H171 | -6537(18) | 5924(16) | 11058(10) | 29(10) |
H53 | -5837(19) | 6246(16) | 10333(10) | 31(10) |
H5 | -3806(18) | 4887(16) | 9751(9) | 28(9) |
H4 | -2831(17) | 4547(17) | 10216(9) | 30(10) |
H16 | -2025(18) | 6066(16) | 10255(9) | 27(9) |
H1 | -2998(16) | 6407(16) | 9864(9) | 22(9) |
H221 | -4857(16) | 8719(14) | 10686(9) | 13(9) |
H135 | -5370(17) | 9164(16) | 11336(9) | 23(9) |
H258 | -3957(17) | 8309(15) | 12045(9) | 24(9) |
H214 | -3268(19) | 7976(17) | 11346(10) | 36(10) |
H210 | -1460(20) | 7414(18) | 10644(11) | 42(11) |
H208 | -266(18) | 6971(16) | 10551(9) | 24(9) |
H257 | -545(17) | 6557(15) | 9258(9) | 22(9) |
H115 | -1715(17) | 7000(15) | 9327(9) | 19(9) |
H175 | -5370(20) | 10085(18) | 9352(10) | 42(11) |
H70 | -6514(17) | 10336(16) | 9159(9) | 22(9) |
H229 | -7070(20) | 8728(18) | 8945(10) | 46(11) |
H102 | -5797(16) | 8491(16) | 9162(9) | 20(9) |
H128 | -3412(18) | 10390(16) | 9562(9) | 25(9) |
H116 | -2470(18) | 11044(18) | 9747(10) | 37(10) |
H190 | -1130(20) | 9750(20) | 10086(12) | 60(13) |
H117 | -2040(20) | 9130(20) | 9853(11) | 55(12) |
H235 | -750(20) | 7160(20) | 6976(13) | 73(14) |
H107 | -37(19) | 7548(18) | 6284(10) | 35(10) |
H80 | -676(18) | 9050(18) | 6761(10) | 40(10) |
H144 | -1428(18) | 8665(17) | 7451(10) | 28(9) |
H151 | -2477(17) | 7912(16) | 6460(9) | 27(9) |
H69 | -1748(16) | 7571(14) | 5769(9) | 18(8) |
H156 | -1990(16) | 6013(16) | 6340(9) | 23(9) |
H113 | -2693(18) | 6398(16) | 7034(10) | 28(9) |
H187 | -228(19) | 6433(17) | 8080(10) | 36(10) |
H104 | 300(19) | 5608(16) | 8395(9) | 29(10) |
H204 | -1789(19) | 5336(15) | 9177(10) | 24(9) |
H148 | -2357(19) | 6115(17) | 8871(10) | 30(10) |
H231 | -4313(18) | 8728(17) | 6856(10) | 32(10) |
H118 | -5188(18) | 9508(16) | 6850(10) | 33(10) |
H216 | -5492(18) | 9562(16) | 8239(10) | 30(10) |
H198 | -4722(18) | 8777(16) | 8278(10) | 31(10) |
H66 | 1421(15) | 6943(14) | 1932(8) | 9(8) |
H10a | 5560(80) | 6610(20) | 390(16) | 42(13) |
H10b | 5100(40) | 7100(40) | 650(40) | 42(13) |
H10c | 5930(50) | 6930(50) | 770(30) | 42(13) |
H11a | 3800(100) | 10530(60) | 4345(10) | 50(13) |
H11b | 3870(100) | 9990(20) | 4630(40) | 50(13) |
H11c | 4520(20) | 10440(80) | 4610(40) | 50(13) |
H127 | -7189(19) | 7072(16) | 9357(9) | 24(9) |
H132 | -3611(17) | 8057(16) | 6919(10) | 29(10) |
H134 | -2187(18) | 8025(15) | 4353(9) | 25(9) |
H14a | -6630(100) | 10550(50) | 7820(20) | 52(14) |
H14b | -6720(90) | 9940(30) | 8000(40) | 52(14) |
H14c | -6020(20) | 10310(100) | 8120(30) | 52(14) |
H146 | -4291(17) | 9768(16) | 9606(9) | 27(9) |
H14d | -840(100) | 6630(20) | 4960(20) | 67(15) |
H14e | -1380(40) | 7120(50) | 5170(50) | 67(15) |
H14f | -550(70) | 7020(60) | 5330(30) | 67(15) |
H159 | 2380(19) | 7164(17) | 5712(10) | 34(10) |
H164 | -2586(18) | 7892(16) | 10666(10) | 26(10) |
H16a | -2460(80) | 9680(40) | 6470(19) | 32(12) |
H16b | -3080(20) | 9490(60) | 6900(30) | 32(12) |
H16c | -2300(70) | 9150(20) | 6750(50) | 32(12) |
H168 | 303(18) | 9773(17) | 4429(10) | 37(10) |
H17a | 700(110) | 6450(30) | 9210(14) | 45(13) |
H17b | 1270(40) | 6110(90) | 9470(30) | 45(13) |
H17c | 430(80) | 5880(40) | 9420(30) | 45(13) |
H17d | -1140(100) | 4450(70) | 9266(13) | 90(18) |
H17e | -440(30) | 4520(80) | 9550(50) | 90(18) |
H17f | -1100(110) | 4980(20) | 9570(40) | 90(18) |
H18a | -5630(30) | 9560(30) | 12050(50) | 34(12) |
H18b | -6230(40) | 9070(20) | 12110(60) | 34(12) |
H18c | -5980(80) | 9350(70) | 12555(12) | 34(12) |
H19a | -1710(70) | 4550(60) | 2823(10) | 49(13) |
H19b | -980(30) | 4600(70) | 3080(30) | 49(13) |
H19c | -1560(80) | 5099(17) | 3070(30) | 49(13) |
H211 | -829(19) | 6993(16) | 7741(9) | 27(10) |
H21a | 3861(18) | 8126(16) | 2610(10) | 29(10) |
H21b | 4281(18) | 7803(16) | 2967(10) | 29(10) |
H22a | -7580(120) | 5280(30) | 11520(40) | 66(15) |
H22b | -7200(70) | 5810(50) | 11680(60) | 66(15) |
H22c | -8020(60) | 5610(80) | 11950(30) | 66(15) |
H23a | -2730(80) | 10320(90) | 2713(13) | 85(17) |
H23b | -2960(100) | 9950(40) | 3160(60) | 85(17) |
H23c | -3410(40) | 10500(60) | 3110(70) | 85(17) |
H25d | -7610(60) | 4770(100) | 7730(30) | 82(17) |
H25e | -8350(70) | 4490(50) | 8020(80) | 82(17) |
H25f | -8040(120) | 5050(50) | 8190(50) | 82(17) |
H25g | 510(120) | 8480(30) | 5410(20) | 67(15) |
H25h | 970(60) | 8180(100) | 5770(40) | 67(15) |
H25i | 180(80) | 7940(40) | 5660(50) | 67(15) |
H25a | 5830(130) | 8540(20) | 4240(20) | 86(17) |
H25b | 5350(60) | 9080(70) | 4380(40) | 86(17) |
H25c | 6200(80) | 9000(80) | 4510(20) | 86(17) |
H26d | -8010(80) | 9300(70) | 8417(19) | 78(16) |
H26e | -8130(90) | 9030(40) | 8920(50) | 78(16) |
H26f | -8690(30) | 9510(40) | 8810(70) | 78(16) |
H26a | 3940(150) | 9320(100) | 5470(40) | 120(20) |
H26b | 4100(100) | 9780(30) | 5810(100) | 120(20) |
H26c | 3430(40) | 9360(90) | 5970(80) | 120(20) |
H29a | -340(110) | 10370(100) | 9960(90) | 140(20) |
H29b | -120(60) | 10960(50) | 10100(140) | 140(20) |
H29c | -540(60) | 10560(150) | 10480(40) | 140(20) |
H30a | 4300(100) | 8380(20) | 0(30) | 49(13) |
H30b | 4340(100) | 7890(60) | 342(16) | 49(13) |
H30c | 3590(20) | 7980(70) | 100(50) | 49(13) |
H2 | -4680(17) | 5209(17) | 9425(9) | 30(10) |
H10d | 658(18) | 5430(16) | 4842(10) | 32(10) |
H10e | 899(18) | 5224(16) | 4325(10) | 32(10) |
H33a | -3010(50) | 5810(130) | 3530(110) | 150(30) |
H33b | -3620(120) | 5360(30) | 3700(150) | 150(30) |
H33c | -3440(190) | 5820(150) | 4050(60) | 150(30) |
H42a | -3640(80) | 6290(120) | 2350(140) | 160(30) |
H42b | -3780(40) | 6590(170) | 2840(20) | 160(30) |
H42c | -3550(50) | 6930(110) | 2380(140) | 160(30) |
H72a | -8590(70) | 8660(90) | 7290(90) | 130(20) |
H72b | -8550(50) | 8050(30) | 7450(120) | 130(20) |
H72c | -8810(30) | 8500(150) | 7820(40) | 130(20) |
H62a | 4610(100) | 4680(50) | 5090(100) | 130(20) |
H62b | 4480(80) | 4320(130) | 5548(16) | 130(20) |
H62c | 4950(40) | 4080(80) | 5080(100) | 130(20) |
H1ca | -1080(130) | 5720(70) | 10420(40) | 110(20) |
H1cb | -1510(60) | 5630(90) | 10940(60) | 110(20) |
H1cc | -810(80) | 5250(30) | 10730(90) | 110(20) |
Experimental
Single crystals of C20H40O8Ti [DC152] were [. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at N/A K during data collection. Using Olex2 [1], the structure was solved with the ShelXS [2] structure solution program using Direct Methods and refined with the olex2.refine [3] refinement package using Gauss-Newton minimisation.
Crystal structure determination of [DC152]
Crystal Data for C20H40O8Ti (M =360.18): triclinic, space group P-1 (no. 2), a = 17.125(5) Å, b = 24.491(6) Å, c = 28.844(8) Å, α = 89.890(7)°, β = 80.815(6)°, γ = 89.601(8)°, V = 11942(5) Å3, Z = 21, T = N/A K, μ(Mo Kα) = 0.257 mm-1, Dcalc = 1.0517 g/mm3, 46548 reflections measured (2.2 ≤ 2Θ ≤ 41.88), 15614 unique (Rint = 0.0824, Rsigma = 0.0991) which were used in all calculations. The final R1 was 0.2463 (I>=2u(I)) and wR2 was 0.6206 (all data).
Refinement model description
Number of restraints - 0, number of constraints - 310.
Details:
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
3.a Secondary CH2 refined with riding coordinates:
C215(H21a,H21b), C10(H10d,H10e)
3.b Aromatic/amide H refined with riding coordinates:
C259(H259), C264(H264), C119(H119), C172(H172), C246(H246), C138(H138),
C248(H248), C173(H173), C125(H125), C180(H180), C219(H219), C111(H111),
C167(H167), C136(H136), C218(H218), C145(H145), C12(H12), C1a(H1a), C13(H13),
C17(H17), C224(H224), C185(H185), C266(H266), C92(H92), C3(H3), C14(H14),
C49(H49), C32(H32), C189(H189), C157(H157), C103(H103), C122(H122), C183(H183),
C54(H54), C85(H85), C93(H93), C124(H124), C61(H61), C120(H120), C73(H73),
C162(H162), C59(H59), C110(H110), C74(H74), C153(H153), C64(H64), C169(H169),
C99(H99), C178(H178), C186(H186), C182(H182), C90(H90), C176(H176), C209(H209),
C253(H253), C84(H84), C192(H192), C188(H188), C171(H171), C53(H53), C5(H5),
C4(H4), C16(H16), C1(H1), C221(H221), C135(H135), C258(H258), C214(H214),
C210(H210), C208(H208), C257(H257), C115(H115), C175(H175), C70(H70),
C229(H229), C102(H102), C128(H128), C116(H116), C190(H190), C117(H117),
C235(H235), C107(H107), C80(H80), C144(H144), C151(H151), C69(H69), C156(H156),
C113(H113), C187(H187), C104(H104), C204(H204), C148(H148), C231(H231),
C118(H118), C216(H216), C198(H198), C66(H66), C127(H127), C132(H132),
C134(H134), C146(H146), C159(H159), C164(H164), C168(H168), C211(H211), C2(H2)
3.c Idealised Me refined as rotating group:
C109(H10a,H10b,H10c), C112(H11a,H11b,H11c), C142(H14a,H14b,H14c), C147(H14d,
H14e,H14f), C165(H16a,H16b,H16c), C170(H17a,H17b,H17c), C179(H17d,H17e,H17f),
C184(H18a,H18b,H18c), C196(H19a,H19b,H19c), C227(H22a,H22b,H22c), C239(H23a,
H23b,H23c), C254(H25d,H25e,H25f), C255(H25g,H25h,H25i), C256(H25a,H25b,H25c),
C262(H26d,H26e,H26f), C263(H26a,H26b,H26c), C291(H29a,H29b,H29c), C307(H30a,
H30b,H30c), C33(H33a,H33b,H33c), C42(H42a,H42b,H42c), C72(H72a,H72b,H72c),
C62(H62a,H62b,H62c), C1c(H1ca,H1cb,H1cc)
This report has been created with Olex2, compiled on 2013.11.15 svn.r2834 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.