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data_LQQ(4)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   15.9947(6)
_cell_length_b                   18.9533(7)
_cell_length_c                   29.9230(12)
_cell_angle_alpha                97.740(2)
_cell_angle_beta                 92.316(2)
_cell_angle_gamma                112.924(2)
_cell_volume                     8235.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si01 Si -0.33290(15) 0.56580(17) 0.42123(7)
O18 O 0.7302(2) 0.78133(18) 0.20201(10)
O20 O 0.15855(19) 0.28280(17) -0.06145(9)
O19 O 0.46997(19) 0.39746(17) 0.03760(9)
N13 N 0.2628(2) 0.46327(18) 0.11424(10)
O15 O 0.1431(2) 0.23054(16) 0.05700(9)
O11 O -0.0157(2) 0.47223(18) 0.15137(10)
O1 O -0.0920(2) 0.5411(2) 0.44586(11)
N12 N 0.3948(2) 0.51670(19) 0.18074(10)
H12 H 0.3528 0.5323 0.1738
N7 N 0.3045(2) 0.4999(2) 0.30790(11)
H7 H 0.2507 0.4935 0.2975
O12 O 0.2021(2) 0.69700(18) 0.27523(10)
N11 N 0.3560(2) 0.62503(19) 0.22764(11)
N17 N 0.4738(2) 0.51769(19) 0.06496(10)
H17 H 0.4418 0.5448 0.0633
N18 N 0.3387(2) 0.4985(2) 0.00495(10)
C015 C 0.2909(3) 0.6054(2) 0.35544(13)
N14 N 0.2032(2) 0.56536(19) 0.08929(10)
H14 H 0.2489 0.5736 0.1084
N15 N 0.3575(2) 0.6966(2) 0.10450(11)
H15 H 0.3669 0.6629 0.0853
C018 C 0.1486(3) 0.4872(2) 0.07279(12)
N10 N 0.1862(2) 0.6175(2) 0.20897(11)
H10 H 0.2149 0.6039 0.1881
O14 O 0.4319(2) 0.41273(18) 0.16228(10)
N1 N 0.1096(3) 0.5094(2) 0.43902(12)
O2 O -0.0698(2) 0.4454(2) 0.40188(11)
O3 O 0.2002(2) 0.6998(2) 0.54243(11)
N6 N 0.2013(3) 0.5717(2) 0.33917(11)
O21 O 0.2819(2) 0.7074(2) -0.05252(11)
C026 C 0.1409(3) 0.3544(2) 0.06643(13)
N5 N 0.0248(3) 0.5024(2) 0.30829(11)
H5 H 0.0670 0.4902 0.2972
N2 N 0.2194(3) 0.4438(2) 0.40905(12)
H2 H 0.1689 0.4379 0.3947
C029 C 0.1845(3) 0.4336(2) 0.08494(12)
O7 O -0.0071(2) 0.5915(2) 0.35436(11)
O10 O 0.1862(2) 0.18258(17) 0.19985(10)
N16 N 0.4953(2) 0.65163(18) 0.11447(10)
C033 C 0.1494(3) 0.6070(3) 0.35486(13)
O9 O 0.4043(2) 0.44120(19) 0.30197(10)
C035 C 0.3833(3) 0.4475(2) 0.15754(13)
O17 O 0.4124(2) 0.78318(19) 0.16842(11)
C037 C 0.2637(3) 0.3351(2) 0.10549(13)
H037 H 0.2936 0.3039 0.1122
C038 C 0.3540(3) 0.4349(2) 0.00829(13)
O13 O 0.5491(2) 0.80406(19) 0.31937(11)
N19 N 0.3271(2) 0.6263(2) -0.01816(11)
H19 H 0.3679 0.6267 0.0016
C041 C 0.5653(3) 0.6286(2) 0.11935(13)
C042 C 0.2181(3) 0.3500(3) -0.03841(13)
C043 C 0.2984(3) 0.4139(2) 0.12396(12)
C044 C 0.4215(3) 0.7363(2) 0.13937(14)
C045 C 0.1968(3) 0.4147(3) -0.04111(13)
C046 C 0.4385(3) 0.5971(3) 0.35678(15)
H046 H 0.4756 0.5718 0.3472
C047 C 0.5074(3) 0.6870(3) 0.26970(14)
C048 C 0.2617(3) 0.4884(2) -0.02107(12)
C049 C 0.2996(3) 0.3609(2) -0.01405(13)
H049 H 0.3168 0.3196 -0.0128
O8 O 0.3083(3) 0.7769(2) 0.43161(12)
O555 O 0.5395(3) 0.8604(2) 0.03957(12)
O22 O 0.6310(3) 0.79617(19) 0.05004(12)
C053 C 0.6462(3) 0.6712(3) 0.14862(13)
N3 N 0.1179(3) 0.3287(2) 0.34206(13)
C055 C 0.0567(3) 0.3281(3) 0.03829(14)
H055 H 0.0257 0.2756 0.0266
N9 N 0.0907(3) 0.4577(2) 0.19678(11)
H9 H 0.1338 0.4824 0.2183
C057 C 0.1347(3) 0.3535(2) 0.20498(13)
C058 C 0.5028(3) 0.7161(2) 0.14088(13)
O16 O 0.1259(2) 0.62799(18) 0.05783(11)
N8 N 0.2007(2) 0.4065(2) 0.23702(11)
C061 C 0.6170(3) 0.5235(3) 0.10211(13)
H061 H 0.6069 0.4735 0.0883
C062 C 0.0490(3) 0.5004(3) 0.18040(14)
N20 N 0.5039(3) 0.7418(2) 0.00077(13)
H20 H 0.5024 0.6959 0.0005
C064 C 0.6971(3) 0.5679(3) 0.13028(13)
H064 H 0.7412 0.5480 0.1339
C065 C 0.0222(3) 0.3798(3) 0.02862(14)
H065 H -0.0330 0.3619 0.0105
C066 C 0.0871(3) 0.5862(2) 0.20194(14)
H066 H 0.0654 0.5884 0.2320
C067 C 0.1941(3) 0.6306(3) 0.07929(14)
C068 C 0.5524(3) 0.5536(2) 0.09460(12)
C069 C 0.2609(3) 0.3842(3) 0.25562(13)
C070 C 0.1164(3) 0.4088(3) -0.06584(14)
H070 H 0.0722 0.3604 -0.0785
C071 C 0.7119(3) 0.6404(3) 0.15278(14)
H071 H 0.7663 0.6693 0.1710
C072 C 0.3307(3) 0.4440(3) 0.29035(13)
C073 C 0.4619(3) 0.5678(3) 0.21386(13)
C074 C 0.0528(3) 0.5403(3) 0.45409(15)
C076 C 0.1821(3) 0.2173(3) -0.06871(15)
H07A H 0.1849 0.1980 -0.0405
H07B H 0.2411 0.2314 -0.0804
C077 C 0.1978(3) 0.5434(3) 0.45837(14)
C078 C 0.1260(3) 0.2760(2) 0.19300(13)
C079 C 0.2311(3) 0.6092(3) 0.49358(15)
C080 C 0.2355(3) 0.6665(3) 0.24639(14)
C081 C 0.2499(3) 0.5560(3) -0.03074(13)
C082 C 0.3294(3) 0.6753(3) 0.38734(14)
C083 C 0.1789(3) 0.6760(3) 0.38574(15)
H083 H 0.1386 0.6982 0.3952
N4 N -0.0199(3) 0.3453(2) 0.29717(13)
H4 H 0.0176 0.3780 0.3190
C085 C 0.4379(3) 0.4464(2) 0.03783(12)
C086 C 0.3488(3) 0.5673(2) 0.34038(13)
C087 C 0.6518(3) 0.7415(2) 0.17477(13)
C088 C 0.4411(3) 0.6283(2) 0.23733(13)
C089 C 0.1946(3) 0.2563(3) 0.21353(14)
C090 C 0.0737(3) 0.3789(2) 0.18363(13)
O6 O -0.1334(3) 0.3288(2) 0.24420(14)
C092 C 0.0673(3) 0.4599(3) 0.04517(13)
H092 H 0.0426 0.4943 0.0376
C093 C 0.1841(3) 0.3053(2) 0.07712(13)
O4 O 0.3251(3) 0.3921(2) 0.41185(13)
C095 C 0.0035(3) 0.3275(3) 0.15262(14)
H095 H -0.0374 0.3437 0.1388
C096 C 0.3480(3) 0.5412(3) 0.46048(15)
H096 H 0.3877 0.5192 0.4499
C097 C 0.5807(3) 0.7634(3) 0.17194(14)
H097 H 0.5827 0.8082 0.1899
C098 C 0.2587(4) 0.5102(3) 0.44278(15)
C099 C 0.4820(3) 0.7455(3) 0.29150(14)
C100 C 0.5462(3) 0.5650(3) 0.22400(14)
H100 H 0.5607 0.5258 0.2089
C101 C 0.3945(3) 0.7411(3) 0.28408(15)
H101 H 0.3759 0.7776 0.2995
C103 C 0.3341(3) 0.6781(2) 0.25177(13)
C104 C -0.0057(3) 0.2496(3) 0.14208(14)
H104 H -0.0542 0.2146 0.1217
C105 C 0.1708(3) 0.5483(3) -0.05466(14)
H105 H 0.1617 0.5922 -0.0599
C106 C 0.0786(4) 0.6050(3) 0.48872(15)
H106 H 0.0364 0.6251 0.4982
C107 C 0.0648(4) 0.7135(3) 0.19910(15)
H107 H 0.1302 0.7424 0.2084
C108 C 0.1667(4) 0.6380(3) 0.50822(15)
C109 C 0.1089(4) 0.1561(3) -0.10258(16)
H109 H 0.1070 0.1781 -0.1303
C110 C 0.1830(3) 0.1792(3) 0.06715(15)
H11A H 0.1876 0.1793 0.0996
H11B H 0.2438 0.1955 0.0574
C111 C 0.2698(4) 0.7099(3) 0.40170(15)
C112 C -0.0693(3) 0.4515(3) 0.29306(15)
H112 H -0.1038 0.4489 0.3195
C113 C 0.0495(3) 0.5677(3) 0.33897(14)
C114 C 0.2730(3) 0.7076(2) 0.09753(14)
H114 H 0.2594 0.7270 0.1272
C115 C -0.1129(3) 0.4818(3) 0.25757(17)
H11C H -0.0882 0.5380 0.2649
H11D H -0.0942 0.4687 0.2283
C116 C 0.6085(3) 0.6224(3) 0.25735(15)
H116 H 0.6639 0.6196 0.2649
C117 C 0.1228(4) 0.0978(3) 0.04234(16)
H117 H 0.1193 0.0993 0.0097
C118 C -0.0779(4) 0.3698(3) 0.27578(16)
C119 C 0.2808(4) 0.7682(3) 0.06659(17)
H11E H 0.3440 0.8049 0.0697
H11F H 0.2664 0.7416 0.0354
C120 C 0.0494(3) 0.6322(3) 0.17562(14)
H12A H -0.0158 0.6026 0.1684
H12B H 0.0764 0.6367 0.1471
C121 C 0.5644(4) 0.7996(3) 0.03179(18)
C122 C 0.7388(3) 0.8503(3) 0.23258(15)
H12C H 0.6879 0.8384 0.2509
H12D H 0.7385 0.8902 0.2154
C123 C 0.3432(3) 0.6939(3) -0.03430(15)
C124 C 0.6005(4) 0.9344(3) 0.06701(17)
C125 C 0.2612(3) 0.3100(3) 0.24434(14)
H125 H 0.3063 0.2978 0.2577
C126 C 0.5910(3) 0.6823(3) 0.27913(15)
H126 H 0.6351 0.7202 0.3004
C127 C 0.0598(4) 0.2661(3) 0.31199(16)
C128 C 0.1658(4) 0.0431(3) 0.05101(18)
H12E H 0.2265 0.0617 0.0419
H12F H 0.1302 -0.0074 0.0340
H12G H 0.1684 0.0400 0.0827
C129 C 0.4693(4) 0.7411(3) -0.08176(17)
H12H H 0.4724 0.6907 -0.0889
H12I H 0.4227 0.7424 -0.1030
C130 C -0.0418(4) 0.5025(3) 0.43040(17)
C131 C 0.1368(4) 0.7306(4) 0.56243(19)
H13A H 0.0862 0.6896 0.5724
H13B H 0.1129 0.7529 0.5404
O5 O 0.1461(4) 0.1180(2) 0.32444(14)
C133 C 0.3794(4) 0.6065(3) 0.49469(16)
H133 H 0.4404 0.6275 0.5063
C134 C 0.2505(3) 0.1578(3) 0.22061(16)
H13C H 0.2446 0.1597 0.2528
H13D H 0.3122 0.1922 0.2167
C135 C 0.4221(4) 0.7040(3) 0.40322(15)
H135 H 0.4477 0.7494 0.4243
C136 C 0.1904(5) 0.7921(3) 0.6022(2)
H136 H 0.2444 0.8294 0.5913
C137 C 0.1872(4) 0.3206(3) 0.36393(16)
C138 C 0.2502(4) 0.3891(3) 0.39658(17)
C139 C 0.0347(4) 0.7555(3) 0.16557(18)
H13E H 0.0679 0.7571 0.1394
H13F H 0.0469 0.8075 0.1798
H13G H -0.0295 0.7282 0.1564
C140 C 0.4748(4) 0.6663(3) 0.38820(15)
H140 H 0.5364 0.6867 0.3989
C141 C 0.2319(4) 0.0759(3) 0.19875(18)
H141 H 0.2363 0.0751 0.1661
C142 C 0.0131(4) 0.7124(3) 0.24090(17)
H14A H 0.0328 0.6871 0.2623
H14B H -0.0511 0.6847 0.2322
H14C H 0.0253 0.7647 0.2545
C144 C 0.5604(4) 0.8036(3) -0.0876(2)
H144 H 0.6060 0.8049 -0.0643
C145 C 0.0541(3) 0.2248(3) 0.16084(14)
H145 H 0.0476 0.1738 0.1525
C146 C 0.2013(5) 0.2518(3) 0.35904(18)
H146 H 0.2507 0.2491 0.3751
C147 C 0.3246(4) 0.6395(3) 0.51121(16)
H147 H 0.3475 0.6823 0.5343
C148 C -0.0145(4) 0.2731(3) 0.28766(17)
C149 C 0.1376(4) 0.0205(3) 0.20545(19)
H14D H 0.1275 -0.0310 0.1910
H14E H 0.0932 0.0363 0.1923
H14F H 0.1319 0.0208 0.2373
C150 C 0.4412(3) 0.7510(3) -0.03218(16)
H150 H 0.4430 0.8036 -0.0246
C151 C 0.6161(5) 0.9236(4) 0.11606(18)
H15A H 0.5585 0.9022 0.1281
H15B H 0.6532 0.9729 0.1340
H15C H 0.6465 0.8888 0.1167
C152 C 0.2494(5) 0.8150(3) 0.4466(2)
H15D H 0.1997 0.7804 0.4608
H15E H 0.2238 0.8289 0.4209
C153 C 0.1336(4) 0.0866(3) -0.1145(2)
H15F H 0.0873 0.0480 -0.1364
H15G H 0.1378 0.0651 -0.0876
H15H H 0.1912 0.1028 -0.1270
C154 C 0.1418(5) 0.1893(3) 0.33052(19)
C155 C 0.8271(4) 0.8789(4) 0.26260(18)
H155 H 0.8322 0.9261 0.2826
C156 C 0.0681(4) 0.1936(3) 0.30539(17)
C157 C 0.2238(5) 0.8124(3) 0.0742(2)
H157 H 0.1611 0.7763 0.0762
C158 C 0.1044(3) 0.4744(3) -0.07096(14)
H158 H 0.0499 0.4699 -0.0858
C159 C -0.1810(4) 0.5195(4) 0.42215(19)
H15I H -0.2165 0.4643 0.4204
H15J H -0.1751 0.5312 0.3916
C160 C -0.0636(5) 0.1408(3) 0.2508(2)
H160 H -0.1046 0.0989 0.2305
C161 C -0.0753(4) 0.2107(3) 0.25687(19)
H161 H -0.1232 0.2153 0.2406
C162 C 0.5265(4) 0.8658(3) 0.3431(2)
H16A H 0.4802 0.8451 0.3633
H16B H 0.5032 0.8893 0.3215
C163 C 0.3052(5) 0.0537(4) 0.2180(3)
H16C H 0.3641 0.0913 0.2137
H16D H 0.2976 0.0034 0.2027
H16E H 0.3006 0.0524 0.2498
C164 C 0.5470(5) 0.9830(4) 0.0640(2)
H16F H 0.4916 0.9613 0.0779
H16G H 0.5326 0.9842 0.0327
H16H H 0.5824 1.0349 0.0793
C165 C -0.2164(4) 0.4521(3) 0.25295(18)
H165 H -0.2415 0.3953 0.2491
C166 C 0.0273(4) 0.0720(3) 0.05668(18)
H16I H 0.0020 0.1086 0.0508
H16J H 0.0293 0.0693 0.0885
H16K H -0.0101 0.0217 0.0399
C168 C 0.2236(5) 0.7576(4) 0.6398(2)
H16L H 0.2560 0.7982 0.6647
H16M H 0.2634 0.7343 0.6279
H16N H 0.1720 0.7189 0.6500
C169 C 0.5888(5) 0.7847(4) -0.1335(2)
H16O H 0.6469 0.8241 -0.1370
H16P H 0.5441 0.7824 -0.1567
H16Q H 0.5935 0.7353 -0.1361
C172 C 0.0063(5) 0.1323(3) 0.2739(2)
H172 H 0.0129 0.0854 0.2686
C173 C 0.0153(3) 0.1327(3) -0.08513(19)
H17A H 0.0016 0.1777 -0.0781
H17B H 0.0153 0.1100 -0.0583
H17C H -0.0300 0.0955 -0.1080
C175 C -0.2273(5) 0.5649(5) 0.4480(2)
H17D H -0.1835 0.6184 0.4556
H17E H -0.2413 0.5453 0.4763
C176 C 0.2592(5) 0.8718(4) 0.1193(2)
H17F H 0.2211 0.9001 0.1238
H17G H 0.3208 0.9073 0.1177
H17H H 0.2575 0.8444 0.1443
C177 C 0.6896(4) 0.9675(3) 0.04560(19)
H17I H 0.6771 0.9753 0.0154
H17J H 0.7190 0.9318 0.0444
H17K H 0.7290 1.0162 0.0634
C180 C 0.9092(4) 0.8999(4) 0.2366(2)
H18A H 0.9633 0.9170 0.2573
H18B H 0.9120 0.9408 0.2202
H18C H 0.9049 0.8552 0.2157
C181 C -0.3926(7) 0.4770(5) 0.3951(2)
H18D H -0.3589 0.4632 0.3722
H18E H -0.4493 0.4741 0.3813
H18F H -0.4046 0.4418 0.4166
C182 C 0.5584(5) 0.8845(3) -0.0833(2)
H18G H 0.6176 0.9218 -0.0874
H18H H 0.5423 0.8982 -0.0538
H18I H 0.5142 0.8842 -0.1061
C183 C 0.1317(6) 0.8348(4) 0.6192(3)
H18J H 0.1646 0.8742 0.6446
H18K H 0.0765 0.7987 0.6283
H18L H 0.1169 0.8586 0.5954
C185 C 0.2250(7) 0.8564(5) 0.0337(3)
H18M H 0.1864 0.8843 0.0384
H18N H 0.2030 0.8198 0.0061
H18O H 0.2862 0.8923 0.0317
C186 C -0.3014(5) 0.6318(6) 0.3789(2)
H18P H -0.2661 0.6839 0.3940
H18Q H -0.3558 0.6299 0.3630
H18R H -0.2660 0.6160 0.3578
C189 C 0.6132(7) 0.9257(4) 0.3699(3)
H189 H 0.6582 0.9449 0.3484
C191 C 0.8331(6) 0.8232(6) 0.2920(3)
H19A H 0.8911 0.8454 0.3100
H19B H 0.8272 0.7757 0.2734
H19C H 0.7850 0.8125 0.3115
C192 C -0.3895(6) 0.6004(7) 0.4655(3)
H19D H -0.3501 0.6521 0.4795
H19E H -0.4029 0.5667 0.4879
H19F H -0.4452 0.6005 0.4524
C193 C -0.2477(5) 0.4750(6) 0.2112(3)
H19G H -0.3132 0.4536 0.2072
H19H H -0.2252 0.4554 0.1852
H19I H -0.2248 0.5306 0.2146
C194 C 0.2116(9) 0.1061(5) 0.3551(2)
H19J H 0.2005 0.1185 0.3862
H19K H 0.2729 0.1412 0.3511
C505 C 0.3066(8) 0.8881(6) 0.4806(3)
H505 H 0.3233 0.8689 0.5069
C504 C -0.2521(5) 0.4813(6) 0.2933(3)
H50A H -0.2330 0.4655 0.3197
H50B H -0.3175 0.4602 0.2889
H50C H -0.2288 0.5369 0.2974
C507 C 0.3817(8) 0.9330(9) 0.4689(7)
H50D H 0.4128 0.9748 0.4934
H50E H 0.3702 0.9536 0.4428
H50F H 0.4189 0.9045 0.4616
C506 C 0.2462(9) 0.9277(6) 0.4973(3)
H50G H 0.1937 0.8911 0.5081
H50H H 0.2269 0.9478 0.4729
H50I H 0.2794 0.9696 0.5215
C508 C 0.6540(7) 0.8844(7) 0.4045(4)
H50J H 0.7087 0.9225 0.4216
H50K H 0.6676 0.8443 0.3873
H50L H 0.6096 0.8622 0.4248
C509 C 0.5847(9) 0.9925(6) 0.3886(4)
H50M H 0.6352 1.0330 0.4074
H50N H 0.5342 0.9730 0.4062
H50O H 0.5672 1.0127 0.3638
C500 C 0.2046(17) 0.0225(10) 0.3463(4)
H500 H 0.2070 0.0077 0.3138
C501 C 0.095(2) -0.0307(16) 0.3604(10)
H50P H 0.0826 -0.0851 0.3553
H50Q H 0.0505 -0.0217 0.3419
H50R H 0.0907 -0.0146 0.3918
C502 C 0.312(2) 0.0384(12) 0.3765(6)
H50S H 0.3607 0.0781 0.3651
H50T H 0.3217 -0.0089 0.3722
H50U H 0.3110 0.0545 0.4082
Si01 Si 1.33290(15) 0.43420(17) 0.57877(7)
O18 O 0.2698(2) 0.21867(18) 0.79799(10)
O20 O 0.84145(19) 0.71720(17) 1.06145(9)
O19 O 0.53003(19) 0.60254(17) 0.96240(9)
N13 N 0.7372(2) 0.53673(18) 0.88576(10)
O15 O 0.8569(2) 0.76946(16) 0.94300(9)
O11 O 1.0157(2) 0.52777(18) 0.84863(10)
O1 O 1.0920(2) 0.4589(2) 0.55414(11)
N12 N 0.6052(2) 0.48330(19) 0.81926(10)
H12 H 0.6472 0.4677 0.8262
N7 N 0.6955(2) 0.5001(2) 0.69210(11)
H7 H 0.7493 0.5065 0.7025
O12 O 0.7979(2) 0.30300(18) 0.72477(10)
N11 N 0.6440(2) 0.37497(19) 0.77236(11)
N17 N 0.5262(2) 0.48231(19) 0.93504(10)
H17 H 0.5582 0.4552 0.9367
N18 N 0.6613(2) 0.5015(2) 0.99505(10)
C015 C 0.7091(3) 0.3946(2) 0.64456(13)
N14 N 0.7968(2) 0.43464(19) 0.91071(10)
H14 H 0.7511 0.4264 0.8916
N15 N 0.6425(2) 0.3034(2) 0.89550(11)
H15 H 0.6331 0.3371 0.9147
C018 C 0.8514(3) 0.5128(2) 0.92721(12)
N10 N 0.8138(2) 0.3825(2) 0.79103(11)
H10 H 0.7851 0.3961 0.8119
O14 O 0.5681(2) 0.58727(18) 0.83772(10)
N1 N 0.8904(3) 0.4906(2) 0.56098(12)
O2 O 1.0698(2) 0.5546(2) 0.59812(11)
O3 O 0.7998(2) 0.3002(2) 0.45757(11)
N6 N 0.7987(3) 0.4283(2) 0.66083(11)
O21 O 0.7181(2) 0.2926(2) 1.05252(11)
C026 C 0.8591(3) 0.6456(2) 0.93357(13)
N5 N 0.9752(3) 0.4976(2) 0.69171(11)
H5 H 0.9330 0.5098 0.7028
N2 N 0.7806(3) 0.5562(2) 0.59095(12)
H2 H 0.8311 0.5621 0.6053
C029 C 0.8155(3) 0.5664(2) 0.91506(12)
O7 O 1.0071(2) 0.4085(2) 0.64564(11)
O10 O 0.8138(2) 0.81742(17) 0.80015(10)
N16 N 0.5047(2) 0.34837(18) 0.88553(10)
C033 C 0.8506(3) 0.3930(3) 0.64514(13)
O9 O 0.5957(2) 0.55880(19) 0.69803(10)
C035 C 0.6167(3) 0.5525(2) 0.84246(13)
O17 O 0.5876(2) 0.21682(19) 0.83158(11)
C037 C 0.7363(3) 0.6649(2) 0.89451(13)
H037 H 0.7064 0.6961 0.8878
C038 C 0.6460(3) 0.5651(2) 0.99171(13)
O13 O 0.4509(2) 0.19594(19) 0.68063(11)
N19 N 0.6729(2) 0.3737(2) 1.01816(11)
H19 H 0.6321 0.3733 0.9984
C041 C 0.4347(3) 0.3714(2) 0.88065(13)
C042 C 0.7819(3) 0.6500(3) 1.03841(13)
C043 C 0.7016(3) 0.5861(2) 0.87604(12)
C044 C 0.5785(3) 0.2637(2) 0.86063(14)
C045 C 0.8032(3) 0.5853(3) 1.04111(13)
C046 C 0.5615(3) 0.4029(3) 0.64322(15)
H046 H 0.5244 0.4282 0.6528
C047 C 0.4926(3) 0.3130(3) 0.73030(14)
C048 C 0.7383(3) 0.5116(2) 1.02107(12)
C049 C 0.7004(3) 0.6391(2) 1.01405(13)
H049 H 0.6832 0.6804 1.0128
O8 O 0.6917(3) 0.2231(2) 0.56839(12)
O555 O 0.4605(3) 0.1396(2) 0.96043(12)
O22 O 0.3690(3) 0.20383(19) 0.94996(12)
C053 C 0.3538(3) 0.3288(3) 0.85138(13)
N3 N 0.8821(3) 0.6713(2) 0.65794(13)
C055 C 0.9433(3) 0.6719(3) 0.96171(14)
H055 H 0.9743 0.7244 0.9734
N9 N 0.9093(3) 0.5423(2) 0.80322(11)
H9 H 0.8662 0.5176 0.7817
C057 C 0.8653(3) 0.6465(2) 0.79502(13)
C058 C 0.4972(3) 0.2839(2) 0.85912(13)
O16 O 0.8741(2) 0.37201(18) 0.94217(11)
N8 N 0.7993(2) 0.5935(2) 0.76298(11)
C061 C 0.3830(3) 0.4765(3) 0.89789(13)
H061 H 0.3931 0.5265 0.9117
C062 C 0.9510(3) 0.4996(3) 0.81960(14)
N20 N 0.4961(3) 0.2582(2) 0.99923(13)
H20 H 0.4976 0.3041 0.9995
C064 C 0.3029(3) 0.4321(3) 0.86972(13)
H064 H 0.2588 0.4520 0.8661
C065 C 0.9778(3) 0.6202(3) 0.97138(14)
H065 H 1.0330 0.6381 0.9895
C066 C 0.9129(3) 0.4138(2) 0.79806(14)
H066 H 0.9346 0.4116 0.7680
C067 C 0.8059(3) 0.3694(3) 0.92071(14)
C068 C 0.4476(3) 0.4464(2) 0.90540(12)
C069 C 0.7391(3) 0.6158(3) 0.74438(13)
C070 C 0.8836(3) 0.5912(3) 1.06584(14)
H070 H 0.9278 0.6396 1.0785
C071 C 0.2881(3) 0.3596(3) 0.84722(14)
H071 H 0.2337 0.3307 0.8290
C072 C 0.6693(3) 0.5560(3) 0.70965(13)
C073 C 0.5381(3) 0.4322(3) 0.78614(13)
C074 C 0.9472(3) 0.4597(3) 0.54591(15)
C076 C 0.8179(3) 0.7827(3) 1.06871(15)
H07A H 0.8151 0.8020 1.0405
H07B H 0.7589 0.7686 1.0804
C077 C 0.8022(3) 0.4566(3) 0.54163(14)
C078 C 0.8740(3) 0.7240(2) 0.80700(13)
C079 C 0.7689(3) 0.3908(3) 0.50642(15)
C080 C 0.7645(3) 0.3335(3) 0.75361(14)
C081 C 0.7501(3) 0.4440(3) 1.03074(13)
C082 C 0.6706(3) 0.3247(3) 0.61266(14)
C083 C 0.8211(3) 0.3240(3) 0.61426(15)
H083 H 0.8614 0.3018 0.6048
N4 N 1.0199(3) 0.6547(2) 0.70283(13)
H4 H 0.9824 0.6220 0.6810
C085 C 0.5621(3) 0.5536(2) 0.96217(12)
C086 C 0.6512(3) 0.4327(2) 0.65962(13)
C087 C 0.3482(3) 0.2585(2) 0.82523(13)
C088 C 0.5589(3) 0.3717(2) 0.76267(13)
C089 C 0.8054(3) 0.7437(3) 0.78647(14)
C090 C 0.9263(3) 0.6211(2) 0.81637(13)
O6 O 1.1334(3) 0.6712(2) 0.75580(14)
C092 C 0.9327(3) 0.5401(3) 0.95483(13)
H092 H 0.9574 0.5057 0.9624
C093 C 0.8159(3) 0.6947(2) 0.92288(13)
O4 O 0.6749(3) 0.6079(2) 0.58815(13)
C095 C 0.9965(3) 0.6725(3) 0.84738(14)
H095 H 1.0374 0.6563 0.8612
C096 C 0.6520(3) 0.4588(3) 0.53952(15)
H096 H 0.6123 0.4808 0.5501
C097 C 0.4193(3) 0.2366(3) 0.82806(14)
H097 H 0.4173 0.1918 0.8101
C098 C 0.7413(4) 0.4898(3) 0.55722(15)
C099 C 0.5180(3) 0.2545(3) 0.70850(14)
C100 C 0.4538(3) 0.4350(3) 0.77600(14)
H100 H 0.4393 0.4742 0.7911
C101 C 0.6055(3) 0.2589(3) 0.71592(15)
H101 H 0.6241 0.2224 0.7005
C103 C 0.6659(3) 0.3219(2) 0.74823(13)
C104 C 1.0057(3) 0.7504(3) 0.85792(14)
H104 H 1.0542 0.7854 0.8783
C105 C 0.8292(3) 0.4517(3) 1.05466(14)
H105 H 0.8383 0.4078 1.0599
C106 C 0.9214(4) 0.3950(3) 0.51128(15)
H106 H 0.9636 0.3749 0.5018
C107 C 0.9352(4) 0.2865(3) 0.80090(15)
H107 H 0.8698 0.2576 0.7916
C108 C 0.8333(4) 0.3620(3) 0.49178(15)
C109 C 0.8911(4) 0.8439(3) 1.10258(16)
H109 H 0.8930 0.8219 1.1303
C110 C 0.8170(3) 0.8208(3) 0.93285(15)
H11A H 0.8124 0.8207 0.9004
H11B H 0.7562 0.8045 0.9426
C111 C 0.7302(4) 0.2901(3) 0.59830(15)
C112 C 1.0693(3) 0.5485(3) 0.70694(15)
H112 H 1.1038 0.5511 0.6805
C113 C 0.9505(3) 0.4323(3) 0.66103(14)
C114 C 0.7270(3) 0.2924(2) 0.90247(14)
H114 H 0.7406 0.2730 0.8728
C115 C 1.1129(3) 0.5182(3) 0.74243(17)
H11C H 1.0882 0.4620 0.7351
H11D H 1.0942 0.5313 0.7717
C116 C 0.3915(3) 0.3776(3) 0.74265(15)
H116 H 0.3361 0.3804 0.7351
C117 C 0.8772(4) 0.9022(3) 0.95766(16)
H117 H 0.8807 0.9007 0.9903
C118 C 1.0779(4) 0.6302(3) 0.72422(16)
C119 C 0.7192(4) 0.2318(3) 0.93341(17)
H11E H 0.6560 0.1951 0.9303
H11F H 0.7336 0.2584 0.9646
C120 C 0.9506(3) 0.3678(3) 0.82438(14)
H12A H 1.0158 0.3974 0.8316
H12B H 0.9236 0.3633 0.8529
C121 C 0.4356(4) 0.2004(3) 0.96821(18)
C122 C 0.2612(3) 0.1497(3) 0.76742(15)
H12C H 0.3121 0.1616 0.7491
H12D H 0.2615 0.1098 0.7846
C123 C 0.6568(3) 0.3061(3) 1.03430(15)
C124 C 0.3995(4) 0.0656(3) 0.93299(17)
C125 C 0.7388(3) 0.6900(3) 0.75566(14)
H125 H 0.6937 0.7022 0.7423
C126 C 0.4090(3) 0.3177(3) 0.72087(15)
H126 H 0.3649 0.2798 0.6996
C127 C 0.9402(4) 0.7339(3) 0.68801(16)
C128 C 0.8342(4) 0.9569(3) 0.94899(18)
H12E H 0.7735 0.9383 0.9581
H12F H 0.8698 1.0074 0.9660
H12G H 0.8316 0.9600 0.9173
C129 C 0.5307(4) 0.2589(3) 1.08176(17)
H12H H 0.5276 0.3093 1.0889
H12I H 0.5773 0.2576 1.1030
C130 C 1.0418(4) 0.4975(3) 0.56960(17)
C131 C 0.8632(4) 0.2694(4) 0.43757(19)
H13A H 0.9138 0.3104 0.4276
H13B H 0.8871 0.2471 0.4596
O5 O 0.8539(4) 0.8820(2) 0.67556(14)
C133 C 0.6206(4) 0.3935(3) 0.50531(16)
H133 H 0.5596 0.3725 0.4937
C134 C 0.7495(3) 0.8422(3) 0.77939(16)
H13C H 0.7554 0.8403 0.7472
H13D H 0.6878 0.8078 0.7833
C135 C 0.5779(4) 0.2960(3) 0.59678(15)
H135 H 0.5523 0.2506 0.5757
C136 C 0.8096(5) 0.2079(3) 0.3978(2)
H136 H 0.7556 0.1706 0.4087
C137 C 0.8128(4) 0.6794(3) 0.63607(16)
C138 C 0.7498(4) 0.6109(3) 0.60342(17)
C139 C 0.9653(4) 0.2445(3) 0.83443(18)
H13E H 0.9321 0.2429 0.8606
H13F H 0.9531 0.1925 0.8202
H13G H 1.0295 0.2718 0.8436
C140 C 0.5252(4) 0.3337(3) 0.61180(15)
H140 H 0.4636 0.3133 0.6011
C141 C 0.7681(4) 0.9241(3) 0.80125(18)
H141 H 0.7637 0.9249 0.8339
C142 C 0.9869(4) 0.2876(3) 0.75910(17)
H14A H 0.9672 0.3129 0.7377
H14B H 1.0511 0.3153 0.7678
H14C H 0.9747 0.2353 0.7455
C144 C 0.4396(4) 0.1964(3) 1.0876(2)
H144 H 0.3940 0.1951 1.0643
C145 C 0.9459(3) 0.7752(3) 0.83916(14)
H145 H 0.9524 0.8262 0.8475
C146 C 0.7987(5) 0.7482(3) 0.64096(18)
H146 H 0.7493 0.7509 0.6249
C147 C 0.6754(4) 0.3605(3) 0.48879(16)
H147 H 0.6525 0.3177 0.4657
C148 C 1.0145(4) 0.7269(3) 0.71234(17)
C149 C 0.8624(4) 0.9795(3) 0.79455(19)
H14D H 0.8725 1.0310 0.8090
H14E H 0.9068 0.9637 0.8077
H14F H 0.8681 0.9792 0.7627
C150 C 0.5588(3) 0.2490(3) 1.03218(16)
H150 H 0.5570 0.1964 1.0246
C151 C 0.3839(5) 0.0764(4) 0.88394(18)
H15A H 0.4415 0.0978 0.8719
H15B H 0.3468 0.0271 0.8660
H15C H 0.3535 0.1112 0.8833
C152 C 0.7506(5) 0.1850(3) 0.5534(2)
H15D H 0.8003 0.2196 0.5392
H15E H 0.7762 0.1711 0.5791
C153 C 0.8664(4) 0.9134(3) 1.1145(2)
H15F H 0.9127 0.9520 1.1364
H15G H 0.8622 0.9349 1.0876
H15H H 0.8088 0.8972 1.1270
C154 C 0.8582(5) 0.8107(3) 0.66948(19)
C155 C 0.1729(4) 0.1211(4) 0.73740(18)
H155 H 0.1678 0.0739 0.7174
C156 C 0.9319(4) 0.8064(3) 0.69461(17)
C157 C 0.7762(5) 0.1876(3) 0.9258(2)
H157 H 0.8389 0.2237 0.9238
C158 C 0.8956(3) 0.5256(3) 1.07096(14)
H158 H 0.9501 0.5301 1.0858
C159 C 1.1810(4) 0.4805(4) 0.57785(19)
H15I H 1.2165 0.5357 0.5796
H15J H 1.1751 0.4688 0.6084
C160 C 1.0636(5) 0.8592(3) 0.7492(2)
H160 H 1.1046 0.9011 0.7695
C161 C 1.0753(4) 0.7893(3) 0.74313(19)
H161 H 1.1232 0.7847 0.7594
C162 C 0.4735(4) 0.1342(3) 0.6569(2)
H16A H 0.5198 0.1549 0.6367
H16B H 0.4968 0.1107 0.6785
C163 C 0.6948(5) 0.9463(4) 0.7820(3)
H16C H 0.6359 0.9087 0.7863
H16D H 0.7024 0.9966 0.7973
H16E H 0.6994 0.9476 0.7502
C164 C 0.4530(5) 0.0170(4) 0.9360(2)
H16F H 0.5084 0.0387 0.9221
H16G H 0.4674 0.0158 0.9673
H16H H 0.4176 -0.0349 0.9207
C165 C 1.2164(4) 0.5479(3) 0.74705(18)
H165 H 1.2415 0.6047 0.7509
C166 C 0.9727(4) 0.9280(3) 0.94332(18)
H16I H 0.9980 0.8914 0.9492
H16J H 0.9707 0.9307 0.9115
H16K H 1.0101 0.9783 0.9601
C168 C 0.7764(5) 0.2424(4) 0.3602(2)
H16L H 0.7440 0.2018 0.3353
H16M H 0.7366 0.2657 0.3721
H16N H 0.8280 0.2811 0.3500
C169 C 0.4112(5) 0.2153(4) 1.1335(2)
H16O H 0.3531 0.1759 1.1370
H16P H 0.4559 0.2176 1.1567
H16Q H 0.4065 0.2647 1.1361
C172 C 0.9937(5) 0.8677(3) 0.7261(2)
H172 H 0.9871 0.9146 0.7314
C173 C 0.9847(3) 0.8673(3) 1.08513(19)
H17A H 0.9984 0.8223 1.0781
H17B H 0.9847 0.8900 1.0583
H17C H 1.0300 0.9045 1.1080
C175 C 1.2273(5) 0.4351(5) 0.5520(2)
H17D H 1.1835 0.3816 0.5444
H17E H 1.2413 0.4547 0.5237
C176 C 0.7408(5) 0.1282(4) 0.8807(2)
H17F H 0.7789 0.0999 0.8762
H17G H 0.6792 0.0927 0.8823
H17H H 0.7425 0.1556 0.8557
C177 C 0.3104(4) 0.0325(3) 0.95440(19)
H17I H 0.3229 0.0247 0.9846
H17J H 0.2810 0.0682 0.9556
H17K H 0.2710 -0.0162 0.9366
C180 C 0.0908(4) 0.1001(4) 0.7634(2)
H18A H 0.0367 0.0830 0.7427
H18B H 0.0880 0.0592 0.7798
H18C H 0.0951 0.1448 0.7843
C181 C 1.3926(7) 0.5230(5) 0.6049(2)
H18D H 1.3589 0.5368 0.6278
H18E H 1.4493 0.5259 0.6187
H18F H 1.4046 0.5582 0.5834
C182 C 0.4416(5) 0.1155(3) 1.0833(2)
H18G H 0.3824 0.0782 1.0874
H18H H 0.4577 0.1018 1.0538
H18I H 0.4858 0.1158 1.1061
C183 C 0.8683(6) 0.1652(4) 0.3808(3)
H18J H 0.8354 0.1258 0.3554
H18K H 0.9235 0.2013 0.3717
H18L H 0.8831 0.1414 0.4046
C185 C 0.7750(7) 0.1436(5) 0.9663(3)
H18M H 0.8136 0.1157 0.9616
H18N H 0.7970 0.1802 0.9939
H18O H 0.7138 0.1077 0.9683
C186 C 1.3014(5) 0.3682(6) 0.6211(2)
H18P H 1.2661 0.3161 0.6060
H18Q H 1.3558 0.3701 0.6370
H18R H 1.2660 0.3840 0.6422
C189 C 0.3868(7) 0.0743(4) 0.6301(3)
H189 H 0.3418 0.0551 0.6516
C191 C 0.1669(6) 0.1768(6) 0.7080(3)
H19A H 0.1089 0.1546 0.6900
H19B H 0.1728 0.2243 0.7266
H19C H 0.2150 0.1875 0.6885
C192 C 1.3895(6) 0.3996(7) 0.5345(3)
H19D H 1.3501 0.3479 0.5205
H19E H 1.4029 0.4333 0.5121
H19F H 1.4452 0.3995 0.5476
C193 C 1.2477(5) 0.5250(6) 0.7888(3)
H19G H 1.3132 0.5464 0.7928
H19H H 1.2252 0.5446 0.8148
H19I H 1.2248 0.4694 0.7854
C194 C 0.7884(9) 0.8939(5) 0.6449(2)
H19J H 0.7995 0.8815 0.6138
H19K H 0.7271 0.8588 0.6489
C505 C 0.6934(8) 0.1119(6) 0.5194(3)
H505 H 0.6767 0.1311 0.4931
C504 C 1.2521(5) 0.5187(6) 0.7067(3)
H50A H 1.2330 0.5345 0.6803
H50B H 1.3175 0.5398 0.7111
H50C H 1.2288 0.4631 0.7026
C507 C 0.6183(8) 0.0670(9) 0.5311(7)
H50D H 0.5872 0.0252 0.5066
H50E H 0.6298 0.0464 0.5572
H50F H 0.5811 0.0955 0.5384
C506 C 0.7538(9) 0.0723(6) 0.5027(3)
H50G H 0.8063 0.1089 0.4919
H50H H 0.7731 0.0522 0.5271
H50I H 0.7206 0.0304 0.4785
C508 C 0.3460(7) 0.1156(7) 0.5955(4)
H50J H 0.2913 0.0775 0.5784
H50K H 0.3324 0.1557 0.6127
H50L H 0.3904 0.1378 0.5752
C509 C 0.4153(9) 0.0075(6) 0.6114(4)
H50M H 0.3648 -0.0330 0.5926
H50N H 0.4658 0.0270 0.5938
H50O H 0.4328 -0.0127 0.6362
C500 C 0.7954(17) 0.9775(10) 0.6537(4)
H500 H 0.7930 0.9923 0.6862
C501 C 0.905(2) 1.0307(16) 0.6396(10)
H50P H 0.9174 1.0851 0.6447
H50Q H 0.9495 1.0217 0.6581
H50R H 0.9093 1.0146 0.6082
C502 C 0.688(2) 0.9616(12) 0.6235(6)
H50S H 0.6393 0.9219 0.6349
H50T H 0.6783 1.0089 0.6278
H50U H 0.6890 0.9455 0.5918
O170 O 0.9796(4) 0.7164(4) 0.4097(2)
H120 H 0.9848(19) 0.7553(14) 0.3811(7)
H121 H 0.978(5) 0.749(4) 0.4424(14)
O170 O 0.0204(4) 0.2836(4) 0.5903(2)
H120 H 0.0152(19) 0.2447(14) 0.6189(7)
H121 H 0.022(5) 0.251(4) 0.5576(14)

#END
