
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_2_U_15ss
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   22.404
_cell_length_b                   39.025
_cell_length_c                   26.435
_cell_angle_alpha                90
_cell_angle_beta                 112.62
_cell_angle_gamma                90
_cell_volume                     21334.6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl8 Cl 0.89222(17) 0.36130(9) 0.05908(13)
Cl10 Cl 1.01212(16) 0.37497(9) 0.14937(13)
Cl9 Cl 1.01315(17) 0.33724(8) 0.05564(13)
C35 C 0.9687(6) 0.3454(3) 0.0981(5)
H35 H 0.9641 0.3239 0.1154
Cl1 Cl 0.4335(2) 0.19701(10) 0.21120(18)
Cl2 Cl 0.5000 0.13193(13) 0.2500
C42 C 0.5000 0.1753(4) 0.2500
H42 H 0.4852 0.1753 0.2804
Cl1 Cl 0.5665(2) 0.19701(10) 0.28880(18)
H42 H 0.5148 0.1753 0.2196
F101 F 0.8418(3) 0.13383(14) 0.1571(2)
F102 F 0.9549(3) 0.02109(15) 0.1802(2)
F103 F 1.1798(3) 0.04900(15) 0.2362(2)
F100 F 1.0000 0.2033(2) 0.2500
F105 F 1.1652(3) 0.15129(15) 0.2182(2)
O6 O 1.1875(4) -0.0765(2) 0.2288(3)
O9 O 0.5686(4) 0.08647(19) 0.0425(3)
O1 O 0.7362(5) 0.1082(2) -0.0133(3)
O8 O 0.7237(4) -0.0122(2) 0.1079(3)
O10 O 0.7257(4) 0.2440(2) 0.1013(3)
O7 O 0.9669(3) -0.1318(2) 0.1753(3)
O4 O 1.3994(4) 0.1532(2) 0.3137(4)
N5 N 1.1025(5) 0.2106(3) 0.1778(4)
O11 O 0.8864(4) 0.3425(2) 0.1869(3)
N9 N 1.0392(5) -0.0316(2) 0.1982(3)
N13 N 0.8893(5) 0.2359(2) 0.1879(4)
O2 O 0.9734(4) 0.2658(2) 0.1069(3)
N10 N 0.8234(5) 0.0134(2) 0.1418(3)
H10 H 0.8421 0.0329 0.1518
O508 O 0.9418(4) -0.0347(2) 0.0497(3)
N11 N 0.7687(4) 0.0751(3) 0.1252(3)
O3 O 1.2071(4) 0.3013(2) 0.2170(3)
N6 N 1.2901(5) 0.1462(3) 0.2754(4)
H6 H 1.2628 0.1297 0.2694
N4 N 0.9768(5) 0.2079(3) 0.1078(4)
H4 H 1.0017 0.1911 0.1237
N12 N 0.7909(4) 0.1970(2) 0.1363(3)
H12 H 0.8309 0.1923 0.1549
N2 N 0.8459(5) 0.1162(2) 0.0323(3)
H2 H 0.8826 0.1060 0.0465
N506 N 1.0866(6) 0.0410(3) 0.0862(4)
C25 C 1.0577(6) -0.0921(3) 0.1983(4)
H25 H 1.0877 -0.1097 0.2034
C26 C 0.9455(6) 0.2550(3) 0.2195(4)
O5 O 1.4633(5) 0.0234(2) 0.3282(3)
N3 N 0.9048(5) 0.1646(3) 0.0669(4)
C29 C 1.0000 0.3092(4) 0.2500
H29 H 1.0000 0.3331 0.2500
C30 C 0.6337(6) 0.0795(3) 0.0713(4)
C31 C 0.9301(6) -0.0112(3) 0.1705(4)
C32 C 0.8407(5) -0.0500(3) 0.1429(4)
H32 H 0.7965 -0.0541 0.1305
N8 N 1.1666(5) -0.0199(2) 0.2326(3)
H8 H 1.1350 -0.0059 0.2266
N1 N 0.8638(5) 0.0458(3) 0.0306(4)
N509 N 0.9851(6) 0.0195(2) 0.0623(4)
H509 H 0.9750 0.0409 0.0607
C37 C 0.9493(6) -0.0711(3) 0.1723(4)
C38 C 1.0000 0.2385(4) 0.2500
C39 C 1.0782(5) -0.0587(3) 0.2066(4)
C41 C 0.8259(6) 0.3607(3) 0.1616(5)
H41A H 0.7965 0.3550 0.1793
H41B H 0.8055 0.3551 0.1230
C43 C 1.2287(8) -0.0050(3) 0.2517(5)
C44 C 0.7501(6) 0.1687(3) 0.1191(4)
C46 C 1.3001(6) 0.2100(4) 0.2762(5)
H46 H 1.3444 0.2092 0.2967
C47 C 0.7473(7) 0.0377(4) -0.0080(5)
H47 H 0.7062 0.0473 -0.0209
N7 N 1.2964(5) 0.0809(3) 0.2754(3)
C49 C 0.5290(6) 0.0591(3) 0.0200(5)
H49A H 0.5234 0.0456 0.0487
H49B H 0.5484 0.0445 0.0007
C50 C 0.6851(6) 0.1727(3) 0.0922(5)
H50 H 0.6670 0.1944 0.0837
C51 C 0.7383(5) 0.1075(3) 0.1123(4)
C52 C 1.4108(8) 0.0442(4) 0.3132(5)
C53 C 0.8305(6) 0.2886(3) 0.1550(4)
H53 H 0.7919 0.2990 0.1327
C54 C 0.8439(6) 0.3980(3) 0.1693(5)
H54 H 0.8693 0.4038 0.1474
C55 C 0.9737(6) -0.0391(3) 0.1815(4)
C56 C 1.3452(7) -0.0097(3) 0.2885(4)
H56 H 1.3825 -0.0229 0.2990
C57 C 1.2597(7) 0.1789(3) 0.2602(5)
C58 C 1.0785(7) -0.0210(3) 0.0854(5)
H58 H 1.0536 -0.0408 0.0791
C59 C 1.0736(6) 0.2404(4) 0.1602(5)
N505 N 1.1849(6) 0.0676(3) 0.1046(4)
H505 H 1.1645 0.0863 0.1046
C61 C 1.2278(7) 0.1356(4) 0.1156(6)
H61A H 1.1849 0.1316 0.0892
H61B H 1.2278 0.1341 0.1519
H61C H 1.2421 0.1579 0.1101
C62 C 1.0192(8) -0.2235(3) 0.1815(6)
H62A H 1.0520 -0.2226 0.2179
H62B H 0.9964 -0.2449 0.1764
H62C H 1.0390 -0.2217 0.1552
C63 C 0.8821(7) 0.4079(3) 0.2291(6)
H63A H 0.8921 0.4319 0.2313
H63B H 0.8568 0.4030 0.2503
H63C H 0.9216 0.3949 0.2431
C64 C 0.7784(6) 0.1375(3) 0.1293(5)
C65 C 1.0110(6) -0.1605(3) 0.1813(5)
H65A H 1.0455 -0.1602 0.2175
H65B H 1.0301 -0.1591 0.1541
C66 C 1.0054(7) 0.2390(4) 0.1220(6)
C67 C 1.5717(7) -0.0136(4) 0.4039(6)
H67A H 1.5723 -0.0023 0.4363
H67B H 1.5313 -0.0254 0.3865
H67C H 1.6066 -0.0298 0.4136
C68 C 0.8676(7) 0.2219(3) 0.0453(5)
H68 H 0.8753 0.2453 0.0506
C69 C 0.8369(7) 0.2527(3) 0.1589(5)
C70 C 0.9451(6) 0.2912(3) 0.2184(4)
C71 C 1.3534(8) 0.0970(3) 0.2968(5)
C72 C 1.3410(7) 0.1136(4) 0.1492(6)
H72A H 1.3680 0.0962 0.1436
H72B H 1.3565 0.1358 0.1441
H72C H 1.3422 0.1119 0.1859
C73 C 1.1821(7) 0.0068(5) 0.1105(5)
H73 H 1.2269 0.0055 0.1223
C74 C 0.9937(6) -0.0998(3) 0.1825(4)
C75 C 0.7590(5) 0.0136(4) 0.1193(4)
C76 C 1.2027(6) 0.2422(3) 0.2259(5)
C77 C 0.7763(7) 0.2316(3) 0.1277(5)
C78 C 1.1666(6) 0.2116(3) 0.2120(4)
C79 C 1.1975(5) 0.1812(3) 0.2302(4)
C80 C 0.6719(5) 0.1104(3) 0.0858(4)
C81 C 0.6468(6) 0.1443(3) 0.0778(4)
H81 H 0.6022 0.1472 0.0620
C82 C 1.2062(7) 0.3873(3) 0.1575(5)
H82A H 1.2396 0.4042 0.1653
H82B H 1.1929 0.3799 0.1202
H82C H 1.1698 0.3969 0.1632
C83 C 0.9710(7) -0.1932(3) 0.1734(5)
H83 H 0.9508 -0.1945 0.2004
C84 C 1.1021(5) 0.2714(3) 0.1684(5)
H84 H 1.0794 0.2911 0.1523
O504 O 1.2835(5) 0.0490(3) 0.1179(6)
C86 C 0.8644(6) -0.0155(3) 0.1509(4)
C87 C 0.6628(6) 0.0490(3) 0.0830(4)
H87 H 0.6393 0.0287 0.0738
C88 C 0.7279(5) 0.0490(3) 0.1089(4)
C89 C 0.8007(8) 0.0580(3) 0.0103(5)
C90 C 1.2938(7) 0.0459(3) 0.2728(5)
C91 C 1.1436(7) -0.0223(4) 0.1021(5)
H91 H 1.1635 -0.0437 0.1082
C92 C 1.3504(6) 0.0262(3) 0.2919(4)
C93 C 1.2672(7) 0.2402(3) 0.2585(5)
H93 H 1.2901 0.2606 0.2693
C94 C 0.7943(7) 0.1738(4) 0.0047(5)
H94 H 0.7533 0.1654 -0.0162
C95 C 0.7789(7) 0.4186(3) 0.1472(5)
H95A H 0.7881 0.4428 0.1513
H95B H 0.7556 0.4134 0.1092
H95C H 0.7532 0.4124 0.1676
C97 C 1.1798(7) 0.3309(3) 0.1829(5)
H97A H 1.1440 0.3400 0.1908
H97B H 1.1639 0.3246 0.1445
C98 C 0.9136(6) 0.1974(4) 0.0718(5)
C99 C 0.8839(7) 0.3079(3) 0.1858(5)
C100 C 1.1501(6) -0.0533(4) 0.2224(4)
C103 C 1.1672(7) 0.2724(3) 0.2022(5)
C105 C 1.5267(7) 0.0403(3) 0.3491(6)
H10A H 1.5311 0.0544 0.3806
H10B H 1.5312 0.0548 0.3211
C106 C 0.9226(7) -0.1955(3) 0.1185(5)
H10C H 0.8982 -0.2162 0.1146
H10D H 0.8940 -0.1761 0.1115
H10E H 0.9433 -0.1955 0.0927
C107 C 0.8170(8) -0.0110(3) 0.0139(4)
H107 H 0.8236 -0.0346 0.0170
C108 C 1.1482(9) 0.0389(4) 0.0997(4)
C109 C 1.0513(7) 0.0110(4) 0.0784(4)
C111 C 1.2329(7) 0.0296(3) 0.2534(4)
C112 C 0.8479(8) 0.1518(3) 0.0345(5)
C113 C 0.7922(7) 0.0951(4) 0.0103(5)
C114 C 1.4122(7) 0.0794(3) 0.3154(4)
H114 H 1.4513 0.0912 0.3290
C115 C 0.8691(8) 0.0124(4) 0.0304(5)
C117 C 0.8825(6) -0.0763(3) 0.1532(4)
H117 H 0.8665 -0.0986 0.1476
C118 C 1.2861(8) -0.0256(3) 0.2702(5)
H118 H 1.2833 -0.0494 0.2697
C119 C 0.7550(7) 0.0032(4) -0.0072(4)
H119 H 0.7190 -0.0111 -0.0208
C121 C 0.4642(7) 0.0719(3) -0.0194(5)
H121 H 0.4722 0.0868 -0.0459
C125 C 1.2910(6) 0.3429(3) 0.1883(6)
H12X H 1.3232 0.3605 0.1967
H12Y H 1.3077 0.3239 0.2127
H12Z H 1.2796 0.3354 0.1512
C127 C 0.8083(8) 0.2083(4) 0.0097(5)
H127 H 0.7767 0.2235 -0.0117
C129 C 1.3542(9) 0.1350(3) 0.2977(5)
C130 C 1.2316(6) 0.3568(3) 0.1953(5)
H130 H 1.2439 0.3645 0.2332
C507 C 0.9367(7) -0.0034(4) 0.0494(5)
C513 C 0.4186(6) 0.0426(3) -0.0522(5)
H51K H 0.4403 0.0290 -0.0702
H51L H 0.4074 0.0284 -0.0275
H51M H 0.3801 0.0523 -0.0790
C501 C 1.2729(8) 0.1090(4) 0.1090(6)
C512 C 0.4296(7) 0.0929(4) 0.0087(6)
H51D H 0.3888 0.1005 -0.0179
H51E H 0.4225 0.0792 0.0360
H51F H 0.4555 0.1125 0.0258
C502 C 1.2473(10) 0.0728(5) 0.1097(7)
C503 C 1.2713(6) 0.1144(4) 0.0509(5)
H50A H 1.2279 0.1115 0.0246
H50B H 1.2859 0.1372 0.0478
H50C H 1.2991 0.0980 0.0439
C510 C 1.5792(6) 0.0119(4) 0.3658(6)
H510 H 1.6214 0.0230 0.3839
C511 C 1.5785(9) -0.0054(5) 0.3142(7)
H51G H 1.5834 0.0115 0.2898
H51H H 1.6134 -0.0216 0.3236
H51I H 1.5381 -0.0172 0.2965
F101 F 1.1582(3) 0.13383(14) 0.3429(2)
F102 F 1.0451(3) 0.02109(15) 0.3198(2)
F103 F 0.8202(3) 0.04900(15) 0.2638(2)
F105 F 0.8348(3) 0.15129(15) 0.2818(2)
O6 O 0.8125(4) -0.0765(2) 0.2712(3)
O9 O 1.4314(4) 0.08647(19) 0.4575(3)
O1 O 1.2638(5) 0.1082(2) 0.5133(3)
O8 O 1.2763(4) -0.0122(2) 0.3921(3)
O10 O 1.2743(4) 0.2440(2) 0.3987(3)
O7 O 1.0331(3) -0.1318(2) 0.3247(3)
O4 O 0.6006(4) 0.1532(2) 0.1863(4)
N5 N 0.8975(5) 0.2106(3) 0.3222(4)
O11 O 1.1136(4) 0.3425(2) 0.3131(3)
N9 N 0.9608(5) -0.0316(2) 0.3018(3)
N13 N 1.1107(5) 0.2359(2) 0.3121(4)
O2 O 1.0266(4) 0.2658(2) 0.3931(3)
N10 N 1.1766(5) 0.0134(2) 0.3582(3)
H10 H 1.1579 0.0329 0.3482
O508 O 1.0582(4) -0.0347(2) 0.4503(3)
N11 N 1.2313(4) 0.0751(3) 0.3748(3)
O3 O 0.7929(4) 0.3013(2) 0.2830(3)
N6 N 0.7099(5) 0.1462(3) 0.2246(4)
H6 H 0.7372 0.1297 0.2306
N4 N 1.0232(5) 0.2079(3) 0.3922(4)
H4 H 0.9983 0.1911 0.3763
N12 N 1.2091(4) 0.1970(2) 0.3637(3)
H12 H 1.1691 0.1923 0.3451
N2 N 1.1541(5) 0.1162(2) 0.4677(3)
H2 H 1.1174 0.1060 0.4535
N506 N 0.9134(6) 0.0410(3) 0.4138(4)
C25 C 0.9423(6) -0.0921(3) 0.3017(4)
H25 H 0.9123 -0.1097 0.2966
C26 C 1.0545(6) 0.2550(3) 0.2805(4)
O5 O 0.5367(5) 0.0234(2) 0.1718(3)
N3 N 1.0952(5) 0.1646(3) 0.4331(4)
C30 C 1.3663(6) 0.0795(3) 0.4287(4)
C31 C 1.0699(6) -0.0112(3) 0.3295(4)
C32 C 1.1593(5) -0.0500(3) 0.3571(4)
H32 H 1.2035 -0.0541 0.3695
N8 N 0.8334(5) -0.0199(2) 0.2674(3)
H8 H 0.8650 -0.0059 0.2734
N1 N 1.1362(5) 0.0458(3) 0.4694(4)
N509 N 1.0149(6) 0.0195(2) 0.4377(4)
H509 H 1.0250 0.0409 0.4393
C37 C 1.0507(6) -0.0711(3) 0.3277(4)
C39 C 0.9218(5) -0.0587(3) 0.2934(4)
C41 C 1.1741(6) 0.3607(3) 0.3384(5)
H41A H 1.2035 0.3550 0.3207
H41B H 1.1945 0.3551 0.3770
C43 C 0.7713(8) -0.0050(3) 0.2483(5)
C44 C 1.2499(6) 0.1687(3) 0.3809(4)
C46 C 0.6999(6) 0.2100(4) 0.2238(5)
H46 H 0.6556 0.2092 0.2033
C47 C 1.2527(7) 0.0377(4) 0.5080(5)
H47 H 1.2938 0.0473 0.5209
N7 N 0.7036(5) 0.0809(3) 0.2246(3)
C49 C 1.4710(6) 0.0591(3) 0.4800(5)
H49A H 1.4766 0.0456 0.4513
H49B H 1.4516 0.0445 0.4993
C50 C 1.3149(6) 0.1727(3) 0.4078(5)
H50 H 1.3330 0.1944 0.4163
C51 C 1.2617(5) 0.1075(3) 0.3877(4)
C52 C 0.5892(8) 0.0442(4) 0.1868(5)
C53 C 1.1695(6) 0.2886(3) 0.3450(4)
H53 H 1.2081 0.2990 0.3673
C54 C 1.1561(6) 0.3980(3) 0.3307(5)
H54 H 1.1307 0.4038 0.3526
C55 C 1.0263(6) -0.0391(3) 0.3185(4)
C56 C 0.6548(7) -0.0097(3) 0.2115(4)
H56 H 0.6175 -0.0229 0.2010
C57 C 0.7403(7) 0.1789(3) 0.2398(5)
C58 C 0.9215(7) -0.0210(3) 0.4146(5)
H58 H 0.9464 -0.0408 0.4209
C59 C 0.9264(6) 0.2404(4) 0.3398(5)
N505 N 0.8151(6) 0.0676(3) 0.3954(4)
H505 H 0.8355 0.0863 0.3954
C61 C 0.7722(7) 0.1356(4) 0.3844(6)
H61A H 0.8151 0.1316 0.4108
H61B H 0.7722 0.1341 0.3481
H61C H 0.7579 0.1579 0.3899
C62 C 0.9808(8) -0.2235(3) 0.3185(6)
H62A H 0.9480 -0.2226 0.2821
H62B H 1.0036 -0.2449 0.3236
H62C H 0.9610 -0.2217 0.3448
C63 C 1.1179(7) 0.4079(3) 0.2709(6)
H63A H 1.1079 0.4319 0.2687
H63B H 1.1432 0.4030 0.2497
H63C H 1.0784 0.3949 0.2569
C64 C 1.2216(6) 0.1375(3) 0.3707(5)
C65 C 0.9890(6) -0.1605(3) 0.3187(5)
H65A H 0.9545 -0.1602 0.2825
H65B H 0.9699 -0.1591 0.3459
C66 C 0.9946(7) 0.2390(4) 0.3780(6)
C67 C 0.4283(7) -0.0136(4) 0.0961(6)
H67A H 0.4277 -0.0023 0.0637
H67B H 0.4687 -0.0254 0.1135
H67C H 0.3934 -0.0298 0.0864
C68 C 1.1324(7) 0.2219(3) 0.4547(5)
H68 H 1.1247 0.2453 0.4494
C69 C 1.1631(7) 0.2527(3) 0.3411(5)
C70 C 1.0549(6) 0.2912(3) 0.2816(4)
C71 C 0.6466(8) 0.0970(3) 0.2032(5)
C72 C 0.6590(7) 0.1136(4) 0.3508(6)
H72A H 0.6320 0.0962 0.3564
H72B H 0.6435 0.1358 0.3559
H72C H 0.6578 0.1119 0.3141
C73 C 0.8179(7) 0.0068(5) 0.3895(5)
H73 H 0.7731 0.0055 0.3777
C74 C 1.0063(6) -0.0998(3) 0.3175(4)
C75 C 1.2410(5) 0.0136(4) 0.3807(4)
C76 C 0.7973(6) 0.2422(3) 0.2741(5)
C77 C 1.2237(7) 0.2316(3) 0.3723(5)
C78 C 0.8334(6) 0.2116(3) 0.2880(4)
C79 C 0.8025(5) 0.1812(3) 0.2698(4)
C80 C 1.3281(5) 0.1104(3) 0.4142(4)
C81 C 1.3532(6) 0.1443(3) 0.4222(4)
H81 H 1.3978 0.1472 0.4380
C82 C 0.7938(7) 0.3873(3) 0.3425(5)
H82A H 0.7604 0.4042 0.3347
H82B H 0.8071 0.3799 0.3798
H82C H 0.8302 0.3969 0.3368
C83 C 1.0290(7) -0.1932(3) 0.3266(5)
H83 H 1.0492 -0.1945 0.2996
C84 C 0.8979(5) 0.2714(3) 0.3316(5)
H84 H 0.9206 0.2911 0.3477
O504 O 0.7165(5) 0.0490(3) 0.3821(6)
C86 C 1.1356(6) -0.0155(3) 0.3491(4)
C87 C 1.3372(6) 0.0490(3) 0.4170(4)
H87 H 1.3607 0.0287 0.4262
C88 C 1.2721(5) 0.0490(3) 0.3911(4)
C89 C 1.1993(8) 0.0580(3) 0.4897(5)
C90 C 0.7062(7) 0.0459(3) 0.2272(5)
C91 C 0.8564(7) -0.0223(4) 0.3979(5)
H91 H 0.8365 -0.0437 0.3918
C92 C 0.6496(6) 0.0262(3) 0.2081(4)
C93 C 0.7328(7) 0.2402(3) 0.2415(5)
H93 H 0.7099 0.2606 0.2307
C94 C 1.2057(7) 0.1738(4) 0.4953(5)
H94 H 1.2467 0.1654 0.5162
C95 C 1.2211(7) 0.4186(3) 0.3528(5)
H95A H 1.2119 0.4428 0.3487
H95B H 1.2444 0.4134 0.3908
H95C H 1.2468 0.4124 0.3324
C97 C 0.8202(7) 0.3309(3) 0.3171(5)
H97A H 0.8560 0.3400 0.3092
H97B H 0.8361 0.3246 0.3555
C98 C 1.0864(6) 0.1974(4) 0.4282(5)
C99 C 1.1161(7) 0.3079(3) 0.3142(5)
C100 C 0.8499(6) -0.0533(4) 0.2776(4)
C103 C 0.8328(7) 0.2724(3) 0.2978(5)
C105 C 0.4733(7) 0.0403(3) 0.1509(6)
H10A H 0.4689 0.0544 0.1194
H10B H 0.4688 0.0548 0.1789
C106 C 1.0774(7) -0.1955(3) 0.3815(5)
H10C H 1.1018 -0.2162 0.3854
H10D H 1.1060 -0.1761 0.3885
H10E H 1.0567 -0.1955 0.4073
C107 C 1.1830(8) -0.0110(3) 0.4861(4)
H107 H 1.1764 -0.0346 0.4830
C108 C 0.8518(9) 0.0389(4) 0.4003(4)
C109 C 0.9487(7) 0.0110(4) 0.4216(4)
C111 C 0.7671(7) 0.0296(3) 0.2466(4)
C112 C 1.1521(8) 0.1518(3) 0.4655(5)
C113 C 1.2078(7) 0.0951(4) 0.4897(5)
C114 C 0.5878(7) 0.0794(3) 0.1846(4)
H114 H 0.5487 0.0912 0.1710
C115 C 1.1309(8) 0.0124(4) 0.4696(5)
C117 C 1.1175(6) -0.0763(3) 0.3468(4)
H117 H 1.1335 -0.0986 0.3524
C118 C 0.7139(8) -0.0256(3) 0.2298(5)
H118 H 0.7167 -0.0494 0.2303
C119 C 1.2450(7) 0.0032(4) 0.5072(4)
H119 H 1.2810 -0.0111 0.5208
C121 C 1.5358(7) 0.0719(3) 0.5194(5)
H121 H 1.5278 0.0868 0.5459
C125 C 0.7090(6) 0.3429(3) 0.3117(6)
H12X H 0.6768 0.3605 0.3033
H12Y H 0.6923 0.3239 0.2873
H12Z H 0.7204 0.3354 0.3488
C127 C 1.1917(8) 0.2083(4) 0.4903(5)
H127 H 1.2233 0.2235 0.5117
C129 C 0.6458(9) 0.1350(3) 0.2023(5)
C130 C 0.7684(6) 0.3568(3) 0.3047(5)
H130 H 0.7561 0.3645 0.2668
C507 C 1.0633(7) -0.0034(4) 0.4506(5)
C513 C 1.5814(6) 0.0426(3) 0.5522(5)
H51K H 1.5597 0.0290 0.5702
H51L H 1.5926 0.0284 0.5275
H51M H 1.6199 0.0523 0.5790
C501 C 0.7271(8) 0.1090(4) 0.3910(6)
C512 C 1.5704(7) 0.0929(4) 0.4913(6)
H51D H 1.6112 0.1005 0.5179
H51E H 1.5775 0.0792 0.4640
H51F H 1.5445 0.1125 0.4742
C502 C 0.7527(10) 0.0728(5) 0.3903(7)
C503 C 0.7287(6) 0.1144(4) 0.4491(5)
H50A H 0.7721 0.1115 0.4754
H50B H 0.7141 0.1372 0.4522
H50C H 0.7009 0.0980 0.4561
C510 C 0.4208(6) 0.0119(4) 0.1342(6)
H510 H 0.3786 0.0230 0.1161
C511 C 0.4215(9) -0.0054(5) 0.1858(7)
H51G H 0.4166 0.0115 0.2102
H51H H 0.3866 -0.0216 0.1764
H51I H 0.4619 -0.0172 0.2035
O517 O 0.9764(4) 0.0934(2) 0.0616(3)
C4 C 1.0524(5) 0.1254(2) 0.0481(4)
H4A H 1.0977 0.1191 0.0627
H4B H 1.0502 0.1502 0.0504
C40 C 0.8659(8) 0.1830(5) -0.1022(7)
H40 H 0.8324 0.1974 -0.1232
N100 N 1.0536(5) 0.1198(2) 0.1312(5)
H100 H 1.0817 0.1361 0.1407
C101 C 0.9195(10) 0.1965(4) -0.0603(8)
H101 H 0.9202 0.2198 -0.0525
C102 C 1.0249(7) 0.1158(3) -0.0083(6)
H102 H 1.0082 0.0923 -0.0119
C104 C 0.9736(7) 0.1758(4) -0.0288(5)
H104 H 1.0106 0.1857 -0.0030
C116 C 1.0264(8) 0.1125(4) 0.0780(6)
C120 C 1.0151(6) 0.1243(3) 0.2074(5)
H12A H 0.9761 0.1357 0.1831
H12B H 1.0469 0.1417 0.2261
C123 C 1.0396(7) 0.1025(3) 0.1763(6)
H12G H 1.0085 0.0843 0.1603
H12H H 1.0792 0.0919 0.2012
C124 C 0.9701(7) 0.1406(3) -0.0372(5)
C128 C 0.9155(8) 0.1275(3) -0.0789(6)
H128 H 0.9137 0.1040 -0.0852
C500 C 0.8622(8) 0.1477(5) -0.1127(7)
H500 H 0.8267 0.1380 -0.1404
C516 C 1.0000 0.1019(5) 0.2500
H51P H 1.0368 0.0873 0.2692
C920 C 1.0783(6) 0.1178(3) -0.0296(5)
H92A H 1.0617 0.1115 -0.0676
H92B H 1.0948 0.1408 -0.0255
H92C H 1.1125 0.1024 -0.0091
O517 O 1.0236(4) 0.0934(2) 0.4384(3)
C4 C 0.9476(5) 0.1254(2) 0.4519(4)
H4A H 0.9023 0.1191 0.4373
H4B H 0.9498 0.1502 0.4496
C40 C 1.1341(8) 0.1830(5) 0.6022(7)
H40 H 1.1676 0.1974 0.6232
N100 N 0.9464(5) 0.1198(2) 0.3688(5)
H100 H 0.9183 0.1361 0.3593
C101 C 1.0805(10) 0.1965(4) 0.5603(8)
H101 H 1.0798 0.2198 0.5525
C102 C 0.9751(7) 0.1158(3) 0.5083(6)
H102 H 0.9918 0.0923 0.5119
C104 C 1.0264(7) 0.1758(4) 0.5288(5)
H104 H 0.9894 0.1857 0.5030
C116 C 0.9736(8) 0.1125(4) 0.4220(6)
C120 C 0.9849(6) 0.1243(3) 0.2926(5)
H12A H 1.0239 0.1357 0.3169
H12B H 0.9531 0.1417 0.2739
C123 C 0.9604(7) 0.1025(3) 0.3237(6)
H12G H 0.9915 0.0843 0.3397
H12H H 0.9208 0.0919 0.2988
C124 C 1.0299(7) 0.1406(3) 0.5372(5)
C128 C 1.0845(8) 0.1275(3) 0.5789(6)
H128 H 1.0863 0.1040 0.5852
C500 C 1.1378(8) 0.1477(5) 0.6127(7)
H500 H 1.1733 0.1380 0.6404
H51P H 0.9632 0.0873 0.2308
C920 C 0.9217(6) 0.1178(3) 0.5296(5)
H92A H 0.9383 0.1115 0.5676
H92B H 0.9052 0.1408 0.5255
H92C H 0.8875 0.1024 0.5091
C96 C 0.2682(8) 0.2387(4) 0.1121(6)
H96A H 0.2772 0.2184 0.1344
H96B H 0.2941 0.2386 0.0904
H96C H 0.2784 0.2586 0.1352
C122 C 0.0033(12) 0.2983(6) -0.0726(8)
H12C H -0.0034 0.3174 -0.0969
H12D H -0.0121 0.2777 -0.0936
H12E H -0.0198 0.3019 -0.0491
C515 C 0.1701(14) 0.2661(6) 0.0372(9)
H51A H 0.1923 0.2664 0.0121
H51B H 0.1808 0.2874 0.0577
C514 C 0.1018(12) 0.2670(5) 0.0045(9)
H51N H 0.0795 0.2685 0.0294
H51O H 0.0903 0.2451 -0.0141
C940 C 0.1974(11) 0.2393(5) 0.0748(8)
H94A H 0.1887 0.2183 0.0537
H94B H 0.1731 0.2381 0.0982
C666 C 0.0743(16) 0.2947(6) -0.0384(10)
H66A H 0.0882 0.3164 -0.0197
H66B H 0.0958 0.2925 -0.0638

#END
