
#######################################################################
#
#                 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_squeeze_sq
_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                   33.581(7)
_cell_length_b                   35.740(7)
_cell_length_c                   37.407(8)
_cell_angle_alpha                118.27(3)
_cell_angle_beta                 94.69(3)
_cell_angle_gamma                103.35(3)
_cell_volume                     37502.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_1 N 0.5611(2) 0.5629(3) 0.1006(2)
C2_1 C 0.5986(3) 0.5976(2) 0.12105(19)
C3_1 C 0.6333(2) 0.5956(3) 0.1031(3)
H3_1 H 0.6584 0.6188 0.1167
C4_1 C 0.6305(2) 0.5588(3) 0.0647(3)
H4_1 H 0.6536 0.5574 0.0527
C5_1 C 0.5930(3) 0.5240(2) 0.04428(19)
H5_1 H 0.5911 0.4994 0.0186
C6_1 C 0.5583(2) 0.5261(2) 0.0622(2)
N1_2 N 0.4404(3) 0.4393(3) 0.0282(3)
C2_2 C 0.4639(4) 0.4276(3) -0.0018(3)
C3_2 C 0.4462(5) 0.3908(4) -0.0403(3)
H3_2 H 0.4627 0.3846 -0.0600
C4_2 C 0.4061(5) 0.3620(4) -0.0525(4)
H4_2 H 0.3957 0.3365 -0.0788
C5_2 C 0.3833(5) 0.3739(4) -0.0233(5)
H5_2 H 0.3557 0.3560 -0.0301
C6_2 C 0.3988(4) 0.4123(4) 0.0176(5)
N1_3 N 0.4098(3) 0.5038(3) 0.1576(4)
C2_3 C 0.3792(4) 0.4734(4) 0.1221(5)
C3_3 C 0.3388(5) 0.4644(5) 0.1258(5)
H3_3 H 0.3182 0.4449 0.1015
C4_3 C 0.3259(5) 0.4818(7) 0.1629(8)
H4_3 H 0.2979 0.4731 0.1641
C5_3 C 0.3570(6) 0.5133(6) 0.1984(6)
H5_3 H 0.3506 0.5279 0.2243
C6_3 C 0.3962(5) 0.5215(4) 0.1938(6)
N1_4 N 0.5084(4) 0.6048(3) 0.2791(3)
C2_4 C 0.4735(6) 0.6087(4) 0.2958(4)
C3_4 C 0.4761(4) 0.6375(4) 0.3359(5)
H3_4 H 0.4514 0.6395 0.3454
C4_4 C 0.5115(5) 0.6626(4) 0.3619(4)
C5_4 C 0.5483(5) 0.6628(4) 0.3490(6)
C6_4 C 0.5454(6) 0.6302(4) 0.3041(4)
C7_4 C 0.5824(5) 0.6278(3) 0.2880(4)
C8_4 C 0.6210(5) 0.6537(3) 0.3109(3)
C9_4 C 0.6256(5) 0.6881(2) 0.3571(3)
H9_4 H 0.6511 0.7081 0.3750
C10_4 C 0.5877(6) 0.6857(4) 0.3688(4)
H10_4 H 0.5905 0.7047 0.3972
F11_4 F 0.57806(16) 0.59745(14) 0.24881(16)
N1_5 N 0.69116(16) 0.61587(17) 0.22862(17)
C2_5 C 0.7162(2) 0.65485(17) 0.26407(16)
C3_5 C 0.7573(2) 0.67409(15) 0.26439(18)
H3_5 H 0.7740 0.7002 0.2881
C4_5 C 0.77342(15) 0.65437(17) 0.2293(2)
C5_5 C 0.74841(14) 0.61540(16) 0.19380(18)
C6_5 C 0.70727(13) 0.59615(14) 0.19348(16)
C7_5 C 0.68225(16) 0.55718(15) 0.15803(17)
C8_5 C 0.6984(2) 0.53745(17) 0.12289(16)
C9_5 C 0.7395(2) 0.5567(2) 0.12321(18)
H9_5 H 0.7503 0.5435 0.0997
C10_5 C 0.76452(18) 0.5957(2) 0.1587(2)
H10_5 H 0.7920 0.6086 0.1589
F11_5 F 0.64402(16) 0.54076(15) 0.15998(14)
N1_6 N 0.60313(19) 0.42809(13) 0.04159(13)
C2_6 C 0.63806(18) 0.43329(18) 0.02486(19)
C3_6 C 0.6376(2) 0.4017(2) -0.0156(2)
H3_6 H 0.6609 0.4052 -0.0268
C4_6 C 0.6021(2) 0.36490(19) -0.03929(15)
C5_6 C 0.5672(2) 0.35970(13) -0.02256(11)
C6_6 C 0.56768(18) 0.39129(12) 0.01788(11)
C7_6 C 0.53275(19) 0.38609(16) 0.03461(14)
C8_6 C 0.49730(19) 0.34930(19) 0.0109(2)
C9_6 C 0.4968(2) 0.31770(15) -0.02953(19)
H9_6 H 0.4731 0.2931 -0.0454
C10_6 C 0.5317(2) 0.32290(13) -0.04626(13)
H10_6 H 0.5314 0.3018 -0.0733
F11_6 F 0.53435(13) 0.41750(13) 0.07322(13)
N1_7 N 0.40991(14) 0.35966(15) 0.08020(15)
C2_7 C 0.3955(2) 0.32761(16) 0.03816(15)
C3_7 C 0.3531(2) 0.30364(15) 0.02226(14)
H3_7 H 0.3434 0.2822 -0.0059
C4_7 C 0.32507(17) 0.31171(15) 0.04839(17)
C5_7 C 0.33948(13) 0.34376(13) 0.09043(16)
C6_7 C 0.38190(12) 0.36773(11) 0.10634(14)
C7_7 C 0.39631(15) 0.39978(13) 0.14837(14)
C8_7 C 0.3683(2) 0.40785(17) 0.17451(15)
C9_7 C 0.32588(18) 0.3839(2) 0.1586(2)
H9_7 H 0.3071 0.3893 0.1761
C10_7 C 0.31147(13) 0.3518(2) 0.1166(2)
H10_7 H 0.2831 0.3358 0.1059
F11_7 F 0.43743(14) 0.41987(14) 0.16183(13)
N1_8 N 0.44422(18) 0.49941(13) 0.28617(13)
C2_8 C 0.40245(16) 0.49160(16) 0.2891(2)
C3_8 C 0.39231(16) 0.5141(2) 0.3275(2)
H3_8 H 0.3644 0.5089 0.3295
C4_8 C 0.4239(2) 0.54444(19) 0.36281(19)
C5_8 C 0.46571(18) 0.55226(12) 0.35983(13)
C6_8 C 0.47585(15) 0.52974(11) 0.32151(12)
C7_8 C 0.51762(16) 0.53755(15) 0.31853(17)
C8_8 C 0.54925(16) 0.56788(17) 0.3539(2)
C9_8 C 0.5391(2) 0.59040(14) 0.39219(18)
H9_8 H 0.5603 0.6107 0.4158
C10_8 C 0.4973(2) 0.58259(13) 0.39518(13)
H10_8 H 0.4906 0.5977 0.4208
F11_8 F 0.52636(13) 0.51497(13) 0.28105(15)
N1_9 N 0.65195(16) 0.56492(16) 0.30996(19)
C2_9 C 0.6608(2) 0.59976(19) 0.35090(19)
C3_9 C 0.7011(2) 0.62964(16) 0.36959(16)
H3_9 H 0.7070 0.6529 0.3970
C4_9 C 0.73258(19) 0.62469(15) 0.34735(18)
C5_9 C 0.72375(15) 0.58985(14) 0.30641(17)
C6_9 C 0.68344(15) 0.55997(12) 0.28772(15)
C7_9 C 0.6746(2) 0.52513(14) 0.24678(16)
C8_9 C 0.7061(3) 0.5202(2) 0.22454(17)
C9_9 C 0.7464(3) 0.5501(2) 0.2432(2)
H9_9 H 0.7675 0.5467 0.2283
C10_9 C 0.75523(17) 0.5849(2) 0.2842(2)
H10_9 H 0.7822 0.6049 0.2967
F11_9 F 0.6393(2) 0.49718(16) 0.22927(18)
N1_10 N 0.6618(4) 0.4070(4) 0.1097(3)
C2_10 C 0.6972(5) 0.4264(3) 0.1131(4)
C3_10 C 0.7235(5) 0.4135(6) 0.0824(6)
H3_10 H 0.7510 0.4285 0.0845
C4_10 C 0.6956(5) 0.3713(4) 0.0478(4)
C5_10 C 0.6592(4) 0.3460(4) 0.0387(5)
C6_10 C 0.6373(5) 0.3667(3) 0.0751(3)
C7_10 C 0.5975(4) 0.3422(5) 0.0676(6)
C8_10 C 0.5752(5) 0.3042(3) 0.0354(3)
C9_10 C 0.5965(4) 0.2819(4) 0.0004(5)
C10_10 C 0.6348(5) 0.3060(4) 0.0062(3)
H10_10 H 0.6477 0.2935 -0.0159
N11_10 N 0.5378(4) 0.2840(4) 0.0320(3)
C12_10 C 0.5159(5) 0.2447(4) -0.0012(4)
C13_10 C 0.5373(6) 0.2212(4) -0.0349(4)
H13_10 H 0.5233 0.1929 -0.0575
C14_10 C 0.5780(4) 0.2424(5) -0.0315(4)
F15_10 F 0.5808(2) 0.3646(2) 0.10181(19)
N1_11 N 0.3775(2) 0.28995(15) 0.13242(15)
C2_11 C 0.3395(2) 0.2850(2) 0.14469(19)
C3_11 C 0.3036(2) 0.2518(2) 0.1163(3)
H3_11 H 0.2782 0.2485 0.1245
C4_11 C 0.30549(19) 0.2235(2) 0.0756(2)
C5_11 C 0.3434(2) 0.22847(14) 0.06329(16)
C6_11 C 0.37940(18) 0.26168(13) 0.09172(15)
C7_11 C 0.41733(19) 0.2666(2) 0.0795(2)
C8_11 C 0.4193(3) 0.2384(2) 0.0388(2)
C9_11 C 0.3833(3) 0.2052(2) 0.01032(17)
H9_11 H 0.3846 0.1862 -0.0169
C10_11 C 0.3453(3) 0.20021(17) 0.02259(16)
H10_11 H 0.3213 0.1780 0.0036
F11_11 F 0.45202(18) 0.29922(18) 0.10739(16)
N1_12 N 0.49121(10) 0.44341(13) 0.32924(15)
C2_12 C 0.50594(12) 0.47338(13) 0.37173(16)
C3_12 C 0.47785(17) 0.48214(13) 0.39773(12)
C4_12 C 0.43502(16) 0.46093(15) 0.38124(12)
C5_12 C 0.42028(10) 0.43096(12) 0.33875(13)
C6_12 C 0.44838(11) 0.42221(10) 0.31275(11)
C7_12 C 0.43365(16) 0.39224(13) 0.27026(11)
C8_12 C 0.39082(17) 0.37104(13) 0.25377(14)
C9_12 C 0.36272(12) 0.37979(15) 0.27978(19)
H9_12 H 0.3341 0.3656 0.2687
C10_12 C 0.37745(10) 0.40976(16) 0.32226(18)
H10_12 H 0.3587 0.4156 0.3397
F11_12 F 0.46127(15) 0.38584(14) 0.24661(14)
N1_13 N 0.69303(17) 0.47268(13) 0.29572(13)
C2_13 C 0.73586(18) 0.48705(17) 0.29823(18)
C3_13 C 0.76243(14) 0.52163(18) 0.3357(2)
H3_13 H 0.7911 0.5312 0.3374
C4_13 C 0.74618(13) 0.54183(14) 0.37061(17)
C5_13 C 0.70335(13) 0.52746(11) 0.36811(13)
C6_13 C 0.67678(13) 0.49288(10) 0.33066(12)
C7_13 C 0.63395(12) 0.47850(14) 0.32815(16)
C8_13 C 0.61770(14) 0.49871(17) 0.3631(2)
C9_13 C 0.64427(18) 0.53328(17) 0.40054(17)
H9_13 H 0.6334 0.5468 0.4239
C10_13 C 0.68710(18) 0.54766(13) 0.40305(13)
H10_13 H 0.7049 0.5708 0.4281
F11_13 F 0.60898(13) 0.44798(12) 0.29217(14)
N1_14 N 0.65382(16) 0.28917(18) 0.10127(18)
C2_14 C 0.6552(2) 0.25469(17) 0.06307(18)
C3_14 C 0.6922(3) 0.25677(19) 0.04887(14)
H3_14 H 0.6931 0.2337 0.0233
C4_14 C 0.7278(2) 0.2933(2) 0.07287(17)
C5_14 C 0.72637(16) 0.32779(18) 0.11106(15)
C6_14 C 0.68939(15) 0.32572(16) 0.12527(14)
C7_14 C 0.6880(2) 0.36020(18) 0.16346(16)
C8_14 C 0.7236(2) 0.39674(16) 0.18746(16)
C9_14 C 0.7605(2) 0.39882(17) 0.1733(2)
H9_14 H 0.7843 0.4233 0.1893
C10_14 C 0.76194(15) 0.3643(2) 0.1351(2)
H10_14 H 0.7867 0.3657 0.1256
F11_14 F 0.65277(16) 0.35741(15) 0.17603(16)
N1_15 N 0.4474(2) 0.18740(18) 0.08633(17)
C2_15 C 0.4064(2) 0.1602(2) 0.0765(2)
C3_15 C 0.39196(19) 0.1192(2) 0.0397(3)
H3_15 H 0.3646 0.1010 0.0331
C4_15 C 0.4184(2) 0.10529(16) 0.0127(2)
C5_15 C 0.45939(19) 0.13245(12) 0.02253(15)
C6_15 C 0.47387(18) 0.17350(12) 0.05934(14)
C7_15 C 0.51483(19) 0.20067(14) 0.06915(17)
C8_15 C 0.54130(19) 0.1868(2) 0.0422(2)
C9_15 C 0.5268(2) 0.1457(2) 0.0053(2)
H9_15 H 0.5445 0.1364 -0.0127
C10_15 C 0.4859(2) 0.11856(17) -0.00446(16)
H10_15 H 0.4762 0.0911 -0.0291
F11_15 F 0.52873(16) 0.24062(16) 0.10576(18)
N1_16 N 0.47784(13) 0.32027(15) 0.2834(2)
C2_16 C 0.47876(19) 0.34453(15) 0.3257(2)
C3_16 C 0.4419(2) 0.34018(18) 0.33975(18)
H3_16 H 0.4425 0.3564 0.3680
C4_16 C 0.40401(19) 0.3116(2) 0.3116(2)
C5_16 C 0.40308(13) 0.28730(16) 0.2693(2)
C6_16 C 0.43999(13) 0.29165(14) 0.25524(18)
C7_16 C 0.4391(2) 0.26739(18) 0.21299(18)
C8_16 C 0.4012(2) 0.23877(18) 0.18479(19)
C9_16 C 0.36431(19) 0.23441(18) 0.1988(2)
H9_16 H 0.3390 0.2153 0.1800
C10_16 C 0.36524(13) 0.25868(19) 0.2411(3)
H10_16 H 0.3405 0.2558 0.2505
F11_16 F 0.47438(17) 0.27227(16) 0.20133(17)
N1_17 N 0.6195(3) 0.38430(16) 0.3292(2)
C2_17 C 0.59226(18) 0.3955(2) 0.3559(3)
C3_17 C 0.6082(3) 0.4255(2) 0.3983(3)
H3_17 H 0.5900 0.4329 0.4162
C4_17 C 0.6514(3) 0.44426(18) 0.4139(2)
H4_17 H 0.6620 0.4643 0.4422
C5_17 C 0.67855(19) 0.4331(2) 0.3872(3)
H5_17 H 0.7074 0.4457 0.3977
C6_17 C 0.6626(3) 0.4031(2) 0.3449(3)
N1_18 N 0.7206(3) 0.3398(5) 0.2486(6)
C2_18 C 0.7457(4) 0.3810(6) 0.2854(6)
C3_18 C 0.7868(5) 0.3941(5) 0.2802(6)
H3_18 H 0.8052 0.4206 0.3023
C4_18 C 0.8019(8) 0.3727(10) 0.2473(9)
H4_18 H 0.8297 0.3845 0.2476
C5_18 C 0.7750(6) 0.3295(7) 0.2090(8)
H5_18 H 0.7847 0.3140 0.1853
C6_18 C 0.7340(5) 0.3154(7) 0.2131(7)
N1_19 N 0.6022(4) 0.2107(3) 0.1696(3)
C2_19 C 0.6361(6) 0.2216(6) 0.1570(6)
C3_19 C 0.6413(6) 0.1943(7) 0.1186(8)
H3_19 H 0.6649 0.2019 0.1091
C4_19 C 0.6097(8) 0.1552(9) 0.0946(6)
H4_19 H 0.6121 0.1358 0.0679
C5_19 C 0.5740(6) 0.1424(4) 0.1079(6)
H5_19 H 0.5530 0.1153 0.0910
C6_19 C 0.5716(5) 0.1717(4) 0.1468(4)
C1_43 C 0.5956(8) 0.7391(6) 0.2109(7)
H1A_43 H 0.5997 0.7659 0.2370
H1B_43 H 0.5661 0.7252 0.1984
H1C_43 H 0.6099 0.7462 0.1927
C2_43 C 0.6512(8) 0.7294(7) 0.2438(6)
H2A_43 H 0.6715 0.7346 0.2288
H2B_43 H 0.6582 0.7113 0.2543
H2C_43 H 0.6512 0.7574 0.2667
C3_43 C 0.5810(6) 0.6869(4) 0.2366(5)
H3A_43 H 0.5626 0.7047 0.2470
H3B_43 H 0.5961 0.6859 0.2589
H3C_43 H 0.5648 0.6572 0.2153
C4_43 C 0.6127(5) 0.7080(4) 0.2181(4)
C5_43 C 0.6236(5) 0.6751(4) 0.1782(6)
O6_43 O 0.6356(4) 0.6907(3) 0.1575(3)
O7_43 O 0.5954(3) 0.6307(3) 0.1585(3)
N8_43 N 0.5196(3) 0.4935(3) 0.0455(2)
H8_43 H 0.5020 0.4982 0.0614
C9_43 C 0.5061(3) 0.4574(3) 0.0103(4)
O10_43 O 0.5290(3) 0.4452(2) -0.0171(2)
C11_43 C 0.3749(5) 0.4219(5) 0.0484(5)
O12_43 O 0.3375(3) 0.4012(3) 0.0417(3)
N13_43 N 0.3962(3) 0.4572(4) 0.0873(4)
H13_43 H 0.4222 0.4703 0.0902
N14_43 N 0.4318(3) 0.5527(4) 0.2273(4)
H14_43 H 0.4562 0.5542 0.2215
C15_43 C 0.4303(6) 0.5797(4) 0.2668(6)
O16_43 O 0.4013(3) 0.5851(3) 0.2850(3)
N17_43 N 0.6530(4) 0.6480(2) 0.2914(3)
H17_43 H 0.6452 0.6235 0.2677
C18_43 C 0.6953(4) 0.6712(4) 0.2992(3)
O19_43 O 0.7142(3) 0.7051(2) 0.3321(2)
N20_43 N 0.6704(2) 0.4975(3) 0.0903(3)
H20_43 H 0.6476 0.4874 0.0963
C21_43 C 0.6739(4) 0.4722(3) 0.0506(3)
O22_43 O 0.7045(3) 0.4795(3) 0.0382(2)
N23_43 N 0.4649(3) 0.3481(2) 0.0301(2)
H23_43 H 0.4695 0.3676 0.0562
C24_43 C 0.4266(4) 0.3192(4) 0.0118(4)
O25_43 O 0.4147(3) 0.2878(2) -0.0236(2)
N26_43 N 0.3903(2) 0.4388(3) 0.2155(3)
H26_43 H 0.4173 0.4467 0.2202
C27_43 C 0.3726(3) 0.4574(3) 0.2485(4)
O28_43 O 0.3350(2) 0.4496(2) 0.2483(2)
N29_43 N 0.5876(3) 0.5718(2) 0.3450(2)
H29_43 H 0.5881 0.5527 0.3201
C30_43 C 0.6256(4) 0.6013(3) 0.3695(3)
O31_43 O 0.63164(18) 0.6299(2) 0.4060(3)
N32_43 N 0.6964(5) 0.4846(3) 0.1853(4)
H32_43 H 0.6707 0.4688 0.1798
C33_43 C 0.7160(4) 0.4622(9) 0.1462(10)
O34_43 O 0.7516(4) 0.4897(3) 0.1612(2)
C35_43 C 0.4728(5) 0.2252(5) -0.0029(5)
O36_43 O 0.4514(3) 0.1901(3) -0.0346(3)
N37_43 N 0.4599(4) 0.2500(3) 0.0319(3)
H37_43 H 0.4778 0.2746 0.0513
C38_43 C 0.3415(4) 0.3125(4) 0.1869(3)
O39_43 O 0.3098(3) 0.3106(2) 0.2003(2)
N40_43 N 0.3798(3) 0.3407(2) 0.2101(2)
H40_43 H 0.3997 0.3403 0.1970
C41_43 C 0.5508(3) 0.4938(3) 0.3854(3)
O42_43 O 0.56555(16) 0.52025(19) 0.4239(2)
N43_43 N 0.5740(2) 0.4840(2) 0.3584(2)
H43_43 H 0.5603 0.4652 0.3331
C44_43 C 0.7477(4) 0.4605(4) 0.2576(4)
O45_43 O 0.7861(2) 0.47521(19) 0.2604(2)
N46_43 N 0.7185(2) 0.4264(2) 0.2257(3)
H46_43 H 0.6933 0.4223 0.2293
C47_43 C 0.6170(4) 0.2178(4) 0.0396(4)
O48_43 O 0.6160(2) 0.1861(3) 0.0071(2)
N49_43 N 0.5822(3) 0.2206(3) 0.0577(2)
H49_43 H 0.5852 0.2450 0.0805
C50_43 C 0.3838(4) 0.1761(4) 0.1097(4)
O51_43 O 0.3476(3) 0.1552(3) 0.1070(2)
N52_43 N 0.4087(3) 0.2182(3) 0.1437(3)
H52_43 H 0.4301 0.2326 0.1393
C53_43 C 0.5195(4) 0.3737(3) 0.3532(5)
O54_43 O 0.5213(2) 0.3962(2) 0.3904(3)
N55_43 N 0.5533(3) 0.3724(2) 0.3353(3)
H55_43 H 0.5488 0.3552 0.3088
N56_43 N 0.6851(3) 0.3875(3) 0.3148(3)
H56_43 H 0.6714 0.3661 0.2903
C57_43 C 0.7268(4) 0.4031(5) 0.3206(7)
O58_43 O 0.7510(2) 0.4335(3) 0.3527(4)
C59_43 C 0.7035(6) 0.2754(5) 0.1807(5)
O60_43 O 0.7218(3) 0.2558(4) 0.1494(4)
N61_43 N 0.6682(4) 0.2604(4) 0.1818(3)
H61_43 H 0.6612 0.2785 0.2036
N62_43 N 0.5396(3) 0.1690(3) 0.1685(3)
H62_43 H 0.5398 0.1940 0.1892
C63_43 C 0.5082(4) 0.1324(4) 0.1614(4)
O64_43 O 0.5094(3) 0.0948(3) 0.1334(3)
C65_43 C 0.4740(4) 0.1366(3) 0.1835(4)
C66_43 C 0.4909(4) 0.1762(4) 0.2287(4)
H66A_43 H 0.5059 0.1676 0.2450
H66B_43 H 0.4678 0.1846 0.2405
H66C_43 H 0.5094 0.2011 0.2287
C67_43 C 0.4409(4) 0.1479(4) 0.1622(4)
H67A_43 H 0.4523 0.1777 0.1673
H67B_43 H 0.4162 0.1459 0.1733
H67C_43 H 0.4336 0.1272 0.1328
C68_43 C 0.4559(4) 0.0955(4) 0.1831(4)
H68A_43 H 0.4265 0.0838 0.1703
H68B_43 H 0.4596 0.1012 0.2112
H68C_43 H 0.4697 0.0741 0.1676
O1_62 O 0.3675(2) 0.3076(2) 0.3256(2)
C2_62 C 0.3659(3) 0.3346(4) 0.3679(4)
H2A_62 H 0.3755 0.3659 0.3763
H2B_62 H 0.3839 0.3297 0.3859
C5_62 C 0.2938(6) 0.3312(6) 0.3435(6)
H5A_62 H 0.3054 0.3616 0.3505
H5B_62 H 0.2657 0.3264 0.3480
H5C_62 H 0.2931 0.3116 0.3148
C4_62 C 0.3060(5) 0.2733(5) 0.3612(5)
H4A_62 H 0.2878 0.2550 0.3340
H4B_62 H 0.2909 0.2717 0.3815
H4C_62 H 0.3297 0.2628 0.3619
C3_62 C 0.3210(4) 0.3215(4) 0.3712(4)
H3_62 H 0.3197 0.3406 0.4001
O1_63 O 0.4083(4) 0.0646(4) -0.0234(4)
C2_63 C 0.3623(6) 0.0555(7) -0.0330(8)
H2A_63 H 0.3550 0.0827 -0.0248
H2B_63 H 0.3485 0.0407 -0.0193
C3_63 C 0.350(4) 0.0243(14) -0.0810(8)
H3_63 H 0.3198 0.0167 -0.0842
C4_63 C 0.3543(6) -0.0211(6) -0.0885(6)
H4A_63 H 0.3808 -0.0162 -0.0724
H4B_63 H 0.3528 -0.0402 -0.1175
H4C_63 H 0.3319 -0.0348 -0.0801
C5_63 C 0.3543(14) 0.0503(15) -0.1046(14)
H5A_63 H 0.3632 0.0818 -0.0850
H5B_63 H 0.3275 0.0420 -0.1222
H5C_63 H 0.3746 0.0431 -0.1215
O1_64 O 0.7657(3) 0.2976(3) 0.0609(3)
C2_64 C 0.7678(5) 0.2603(5) 0.0221(5)
H2A_64 H 0.7455 0.2528 -0.0006
H2B_64 H 0.7657 0.2342 0.0247
C3_64 C 0.8117(7) 0.2780(9) 0.0152(9)
H3_64 H 0.8179 0.3070 0.0168
C4_64 C 0.8101(11) 0.2375(11) -0.0275(10)
H4A_64 H 0.8280 0.2217 -0.0236
H4B_64 H 0.8194 0.2479 -0.0458
H4C_64 H 0.7818 0.2179 -0.0396
C5_64 C 0.8404(8) 0.2756(9) 0.0476(8)
H5A_64 H 0.8403 0.2982 0.0751
H5B_64 H 0.8685 0.2805 0.0433
H5C_64 H 0.8304 0.2467 0.0448
O1_65 O 0.77062(18) 0.57481(19) 0.40761(18)
C2_65 C 0.8150(3) 0.5925(3) 0.4125(3)
H2A_65 H 0.8197 0.6083 0.3974
H2B_65 H 0.8267 0.5679 0.4005
C3_65 C 0.8368(3) 0.6228(3) 0.4562(3)
H3_65 H 0.8323 0.6058 0.4706
C4_65 C 0.8208(4) 0.6634(4) 0.4790(4)
H4A_65 H 0.8294 0.6836 0.4690
H4B_65 H 0.8323 0.6784 0.5084
H4C_65 H 0.7907 0.6534 0.4738
C5_65 C 0.8834(4) 0.6383(4) 0.4595(4)
H5A_65 H 0.8917 0.6139 0.4396
H5B_65 H 0.8982 0.6484 0.4870
H5C_65 H 0.8899 0.6623 0.4539
O1_66 O 0.4072(2) 0.4663(2) 0.4052(2)
C2_66 C 0.4151(4) 0.4974(5) 0.4480(4)
H2A_66 H 0.4172 0.5266 0.4516
H2B_66 H 0.4419 0.4992 0.4616
C3_66 C 0.3814(5) 0.4857(7) 0.4687(6)
H3_66 H 0.3863 0.5134 0.4953
C4_66 C 0.3497(5) 0.4879(9) 0.4403(8)
H4A_66 H 0.3605 0.5143 0.4388
H4B_66 H 0.3245 0.4888 0.4507
H4C_66 H 0.3435 0.4620 0.4130
C5_66 C 0.3805(6) 0.4562(6) 0.4788(6)
H5A_66 H 0.3557 0.4312 0.4625
H5B_66 H 0.3803 0.4687 0.5078
H5C_66 H 0.4050 0.4466 0.4738
O1_67 O 0.2699(3) 0.1895(3) 0.0433(3)
C2_67 C 0.2340(8) 0.1848(8) 0.0564(8)
H8_67 H 0.2298 0.2133 0.0742
H9_67 H 0.2322 0.1677 0.0703
C3_67 C 0.2036(11) 0.1583(9) 0.0124(9)
H3_67 H 0.1765 0.1595 0.0200
C4_67 C 0.2045(9) 0.1128(10) 0.0067(9)
H1_67 H 0.2331 0.1129 0.0111
H2_67 H 0.1898 0.0895 -0.0211
H4_67 H 0.1911 0.1078 0.0264
C5_67 C 0.202(3) 0.1736(16) -0.0199(13)
H5_67 H 0.2252 0.1998 -0.0108
H6_67 H 0.1761 0.1802 -0.0227
H7_67 H 0.2034 0.1502 -0.0463
O1_68 O 0.6008(3) 0.2221(3) -0.0598(3)
C2_68 C 0.5846(3) 0.1741(4) -0.0878(4)
H2A_68 H 0.5598 0.1662 -0.1083
H2B_68 H 0.5775 0.1588 -0.0725
C3_68 C 0.6211(3) 0.1628(4) -0.1083(4)
H3_68 H 0.6249 0.1753 -0.1267
C4_68 C 0.6639(4) 0.1780(4) -0.0783(4)
H4A_68 H 0.6716 0.2095 -0.0589
H4B_68 H 0.6850 0.1717 -0.0941
H4C_68 H 0.6614 0.1621 -0.0634
C5_68 C 0.6062(4) 0.1117(4) -0.1347(4)
H5A_68 H 0.6128 0.0996 -0.1177
H5B_68 H 0.6201 0.1023 -0.1574
H5C_68 H 0.5764 0.1014 -0.1454
O1_69 O 0.7214(3) 0.3556(3) 0.0153(3)
C2_69 C 0.7615(5) 0.3815(5) 0.0210(5)
H2A_69 H 0.7797 0.3875 0.0458
H2B_69 H 0.7611 0.4098 0.0236
C3_69 C 0.7768(10) 0.3536(11) -0.0185(7)
H3_69 H 0.7712 0.3236 -0.0224
C4_69 C 0.7497(9) 0.3486(10) -0.0562(10)
H4A_69 H 0.7208 0.3352 -0.0582
H4B_69 H 0.7580 0.3300 -0.0810
H4C_69 H 0.7534 0.3775 -0.0532
C5_69 C 0.8252(10) 0.3720(12) -0.0128(12)
H5A_69 H 0.8309 0.3916 -0.0238
H5B_69 H 0.8361 0.3476 -0.0273
H5C_69 H 0.8383 0.3881 0.0163
O1_70 O 0.7718(2) 0.6549(3) 0.3659(2)
C2_70 C 0.7807(3) 0.6987(3) 0.4038(3)
H2A_70 H 0.7769 0.6950 0.4275
H2B_70 H 0.7617 0.7141 0.4005
C3_70 C 0.8251(3) 0.7254(4) 0.4109(3)
H3_70 H 0.8429 0.7099 0.4170
C4_70 C 0.8346(4) 0.7702(4) 0.4498(4)
H4A_70 H 0.8088 0.7765 0.4557
H4B_70 H 0.8518 0.7928 0.4458
H4C_70 H 0.8493 0.7699 0.4727
C5_70 C 0.8392(4) 0.7332(4) 0.3816(4)
H5A_70 H 0.8415 0.7061 0.3592
H5B_70 H 0.8663 0.7555 0.3936
H5C_70 H 0.8199 0.7436 0.3711
O1_71 O 0.4153(3) 0.5695(3) 0.4009(3)
C2_71 C 0.3732(5) 0.5660(5) 0.4056(5)
H2A_71 H 0.3702 0.5672 0.4317
H2B_71 H 0.3539 0.5383 0.3828
C3_71 C 0.3652(8) 0.6057(8) 0.4052(8)
H3_71 H 0.3451 0.6147 0.4227
C4_71 C 0.4034(10) 0.6473(10) 0.4208(12)
H4A_71 H 0.4109 0.6495 0.3975
H4B_71 H 0.4266 0.6450 0.4355
H4C_71 H 0.3964 0.6735 0.4392
C5_71 C 0.3448(8) 0.5912(8) 0.3614(8)
H5A_71 H 0.3639 0.5820 0.3435
H5B_71 H 0.3380 0.6156 0.3610
H5C_71 H 0.3197 0.5666 0.3517
O1_72 O 0.2847(3) 0.2905(3) 0.0343(3)
C2_72 C 0.2683(4) 0.2578(5) -0.0112(4)
H2A_72 H 0.2784 0.2713 -0.0272
H2B_72 H 0.2778 0.2319 -0.0191
C3_72 C 0.2212(6) 0.2443(7) -0.0196(7)
H3_72 H 0.2068 0.2253 -0.0095
C4_72 C 0.2031(15) 0.233(6) -0.064(2)
H4A_72 H 0.2004 0.2599 -0.0633
H4B_72 H 0.1760 0.2111 -0.0749
H4C_72 H 0.2217 0.2221 -0.0819
C5_72 C 0.2090(11) 0.2875(10) -0.0097(12)
H5A_72 H 0.2061 0.3023 0.0186
H5B_72 H 0.1828 0.2794 -0.0281
H5C_72 H 0.2305 0.3072 -0.0137
O1_73 O 0.5993(2) 0.3330(2) -0.0798(3)
C2_73 C 0.6310(4) 0.3391(4) -0.0976(4)
H2A_73 H 0.6569 0.3496 -0.0775
H2B_73 H 0.6303 0.3631 -0.1029
C3_73 C 0.6335(7) 0.2985(7) -0.1395(7)
H3_73 H 0.6587 0.3033 -0.1503
C4_73 C 0.6212(7) 0.2561(7) -0.1358(7)
H4A_73 H 0.6461 0.2500 -0.1289
H4B_73 H 0.6041 0.2313 -0.1619
H4C_73 H 0.6057 0.2610 -0.1144
C5_73 C 0.5927(6) 0.2888(7) -0.1662(7)
H5A_73 H 0.5700 0.2798 -0.1551
H5B_73 H 0.5902 0.2653 -0.1940
H5C_73 H 0.5915 0.3152 -0.1667
O1_74 O 0.8147(3) 0.6732(3) 0.2297(3)
C2_74 C 0.8390(4) 0.7134(5) 0.2662(4)
H2A_74 H 0.8280 0.7377 0.2706
H2B_74 H 0.8391 0.7101 0.2904
C3_74 C 0.8776(5) 0.7210(5) 0.2590(5)
H3_74 H 0.8868 0.6944 0.2501
C4_74 C 0.9105(5) 0.7620(5) 0.2956(5)
H4A_74 H 0.8993 0.7866 0.3066
H4B_74 H 0.9352 0.7696 0.2861
H4C_74 H 0.9177 0.7554 0.3169
C5_74 C 0.8798(7) 0.7360(7) 0.2265(6)
H5A_74 H 0.8523 0.7350 0.2160
H5B_74 H 0.8901 0.7163 0.2039
H5C_74 H 0.8984 0.7659 0.2393
O1_75 O 0.5213(2) 0.6945(3) 0.4054(3)
C2_75 C 0.4880(4) 0.6959(5) 0.4235(4)
H2A_75 H 0.4722 0.6664 0.4174
H2B_75 H 0.4695 0.7083 0.4143
C3_75 C 0.5085(6) 0.7270(6) 0.4710(6)
H3_75 H 0.4839 0.7297 0.4833
C4_75 C 0.5285(7) 0.7042(7) 0.4895(7)
H4A_75 H 0.5205 0.6728 0.4697
H4B_75 H 0.5192 0.7089 0.5144
H4C_75 H 0.5585 0.7165 0.4959
C5_75 C 0.5297(4) 0.7722(4) 0.4833(4)
H5A_75 H 0.5300 0.7751 0.4590
H5B_75 H 0.5581 0.7806 0.4979
H5C_75 H 0.5154 0.7914 0.5012
N1_20 N 0.7182(2) 0.3701(2) 0.4213(3)
C2_20 C 0.6961(4) 0.3851(3) 0.4517(4)
C3_20 C 0.7158(4) 0.4238(3) 0.4912(3)
H_20 H 0.7006 0.4348 0.5115
C4_20 C 0.7563(5) 0.4439(4) 0.4984(4)
HA_20 H 0.7696 0.4686 0.5245
C5_20 C 0.7800(3) 0.4298(3) 0.4684(4)
HB_20 H 0.8084 0.4446 0.4737
C6_20 C 0.7583(3) 0.3915(3) 0.4295(3)
N1_21 N 0.7996(2) 0.3268(3) 0.3217(3)
C2_21 C 0.8266(3) 0.3653(4) 0.3543(4)
C3_21 C 0.8675(4) 0.3834(4) 0.3512(5)
H_21 H 0.8868 0.4090 0.3735
C4_21 C 0.8766(4) 0.3602(6) 0.3124(7)
HA_21 H 0.9023 0.3722 0.3083
C5_21 C 0.8501(4) 0.3208(5) 0.2799(4)
HB_21 H 0.8579 0.3055 0.2548
C6_21 C 0.8098(3) 0.3041(4) 0.2862(4)
N1_22 N 0.6826(3) 0.2003(2) 0.2608(2)
C2_22 C 0.7099(4) 0.2098(3) 0.2397(3)
C3_22 C 0.7018(4) 0.1828(4) 0.1969(4)
H_22 H 0.7203 0.1886 0.1816
C4_22 C 0.6648(4) 0.1463(4) 0.1771(3)
HA_22 H 0.6588 0.1283 0.1483
C5_22 C 0.6375(3) 0.1363(3) 0.1983(4)
HB_22 H 0.6133 0.1117 0.1853
C6_22 C 0.6482(4) 0.1653(3) 0.2410(3)
N1_23 N 0.59302(19) 0.16410(18) 0.3341(3)
C2_23 C 0.5671(3) 0.1383(2) 0.2967(3)
C3_23 C 0.5257(3) 0.1143(3) 0.2907(4)
H_23 H 0.5091 0.0961 0.2638
C4_23 C 0.5090(3) 0.1168(3) 0.3229(4)
C5_23 C 0.5361(3) 0.1444(3) 0.3638(3)
C6_23 C 0.5765(3) 0.1667(3) 0.3683(3)
C7_23 C 0.6038(3) 0.1929(2) 0.4082(3)
C8_23 C 0.5904(3) 0.1984(2) 0.4430(3)
C9_23 C 0.5467(3) 0.1759(3) 0.4379(3)
HA_23 H 0.5359 0.1788 0.4609
C10_23 C 0.5215(3) 0.1500(3) 0.3982(4)
HB_23 H 0.4934 0.1358 0.3949
F11_23 F 0.64397(13) 0.21257(13) 0.41107(13)
N1_24 N 0.68746(13) 0.27539(11) 0.54183(11)
C2_24 C 0.64976(12) 0.26601(12) 0.55337(16)
C3_24 C 0.64913(14) 0.28244(15) 0.59518(18)
H_24 H 0.6239 0.2762 0.6029
C4_24 C 0.68619(16) 0.30825(15) 0.62544(13)
C5_24 C 0.72390(14) 0.31763(10) 0.61390(10)
C6_24 C 0.72453(12) 0.30120(9) 0.57210(10)
C7_24 C 0.76223(13) 0.31058(13) 0.56056(14)
C8_24 C 0.79930(12) 0.33638(14) 0.59082(18)
C9_24 C 0.79867(14) 0.35281(12) 0.63263(17)
HA_24 H 0.8235 0.3701 0.6529
C10_24 C 0.76097(16) 0.34343(12) 0.64417(11)
HB_24 H 0.7605 0.3544 0.6721
F11_24 F 0.76226(12) 0.29398(12) 0.52090(14)
N1_25 N 0.89750(11) 0.33823(14) 0.53651(15)
C2_25 C 0.90621(16) 0.37117(15) 0.57822(15)
C3_25 C 0.94670(18) 0.40028(14) 0.59805(14)
H_25 H 0.9525 0.4223 0.6260
C4_25 C 0.97848(14) 0.39645(13) 0.57617(15)
C5_25 C 0.96978(10) 0.36351(11) 0.53446(14)
C6_25 C 0.92929(10) 0.33440(11) 0.51463(13)
C7_25 C 0.92058(13) 0.30146(13) 0.47293(13)
C8_25 C 0.95237(17) 0.29763(16) 0.45104(14)
C9_25 C 0.99286(15) 0.32674(18) 0.47087(18)
HA_25 H 1.0141 0.3242 0.4562
C10_25 C 1.00156(11) 0.35968(16) 0.51258(18)
HB_25 H 1.0287 0.3792 0.5258
F11_25 F 0.88154(14) 0.27284(15) 0.45372(14)
N1_26 N 0.90109(19) 0.18576(17) 0.33888(14)
C2_26 C 0.94010(19) 0.21194(18) 0.3414(2)
C3_26 C 0.95806(18) 0.1987(2) 0.3069(3)
H_26 H 0.9842 0.2162 0.3085
C4_26 C 0.9370(2) 0.1592(3) 0.2699(2)
C5_26 C 0.8980(2) 0.1331(2) 0.26744(14)
C6_26 C 0.88003(17) 0.14632(16) 0.30192(13)
C7_26 C 0.84102(18) 0.12014(18) 0.29944(17)
C8_26 C 0.8200(2) 0.08070(18) 0.2625(2)
C9_26 C 0.8379(3) 0.06743(18) 0.22800(16)
HA_26 H 0.8238 0.0410 0.2033
C10_26 C 0.8769(3) 0.0936(2) 0.23048(13)
HB_26 H 0.8890 0.0847 0.2074
F11_26 F 0.82334(14) 0.13241(14) 0.33247(14)
N1_27 N 0.71541(14) 0.01910(12) 0.28630(13)
C2_27 C 0.71351(17) 0.00329(15) 0.24415(14)
C3_27 C 0.6781(2) -0.02995(16) 0.21479(12)
H_27 H 0.6768 -0.0405 0.1866
C4_27 C 0.64450(18) -0.04737(14) 0.22757(11)
C5_27 C 0.64640(14) -0.03155(10) 0.26972(12)
C6_27 C 0.68185(13) 0.00168(8) 0.29909(11)
C7_27 C 0.68376(14) 0.01750(11) 0.34124(11)
C8_27 C 0.65020(16) 0.00008(13) 0.35402(13)
C9_27 C 0.61475(15) -0.03315(14) 0.32466(17)
HA_27 H 0.5923 -0.0448 0.3332
C10_27 C 0.61284(14) -0.04897(13) 0.28251(16)
HB_27 H 0.5891 -0.0712 0.2629
F11_27 F 0.71679(13) 0.04819(12) 0.36850(13)
N1_28 N 0.68223(13) 0.05938(11) 0.48007(11)
C2_28 C 0.63947(14) 0.03725(11) 0.46406(13)
C3_28 C 0.61300(10) 0.03688(12) 0.49067(18)
H_28 H 0.5844 0.0221 0.4800
C4_28 C 0.62930(10) 0.05864(13) 0.53329(17)
C5_28 C 0.67205(10) 0.08078(10) 0.54930(12)
C6_28 C 0.69852(9) 0.08115(8) 0.52269(11)
C7_28 C 0.74128(9) 0.10328(11) 0.53870(14)
C8_28 C 0.75757(11) 0.12505(11) 0.58132(15)
C9_28 C 0.73111(16) 0.12468(12) 0.60793(12)
HA_28 H 0.7420 0.1392 0.6364
C10_28 C 0.68835(15) 0.10255(13) 0.59192(12)
HB_28 H 0.6706 0.1023 0.6097
F11_28 F 0.76476(12) 0.10394(12) 0.51322(13)
N1_29 N 0.88180(10) 0.17678(11) 0.59986(12)
C2_29 C 0.86740(11) 0.19559(14) 0.63628(14)
C3_29 C 0.89489(14) 0.23063(15) 0.67292(12)
H_29 H 0.8852 0.2432 0.6973
C4_29 C 0.93678(13) 0.24685(12) 0.67314(10)
C5_29 C 0.95118(10) 0.22805(9) 0.63672(11)
C7_29 C 0.92369(10) 0.19301(9) 0.60008(10)
C6_29 C 0.93810(12) 0.17420(12) 0.56366(11)
C8_29 C 0.97999(13) 0.19042(15) 0.56388(14)
C9_29 C 1.00747(10) 0.22546(15) 0.60052(16)
HA_29 H 1.0355 0.2363 0.6007
C10_29 C 0.99307(10) 0.24427(13) 0.63694(14)
HB_29 H 1.0115 0.2677 0.6615
F11_29 F 0.91045(11) 0.14006(12) 0.52878(12)
N1_30 N 0.99483(16) 0.11010(17) 0.44832(14)
C2_30 C 1.0290(2) 0.14778(16) 0.47403(14)
C3_30 C 1.06488(17) 0.15578(16) 0.4594(2)
H_30 H 1.0877 0.1810 0.4766
C4_30 C 1.06667(15) 0.1261(2) 0.4191(2)
C5_30 C 1.03253(17) 0.08842(18) 0.39339(15)
C6_30 C 0.99661(14) 0.08042(14) 0.40800(14)
C7_30 C 0.96248(18) 0.04274(15) 0.38230(19)
C8_30 C 0.9643(3) 0.01306(15) 0.34198(18)
C9_30 C 1.0002(3) 0.0211(2) 0.32736(14)
HA_30 H 1.0014 0.0012 0.3004
C10_30 C 1.0343(3) 0.0587(2) 0.35307(17)
HB_30 H 1.0584 0.0641 0.3433
F11_30 F 0.92831(17) 0.03629(15) 0.39719(15)
C1_44 C 0.5483(3) 0.3512(3) 0.4565(4)
H_44 H 0.5429 0.3678 0.4437
HA_44 H 0.5574 0.3707 0.4861
HB_44 H 0.5231 0.3279 0.4502
C2_44 C 0.5812(3) 0.3314(3) 0.4403(5)
C3_44 C 0.5707(4) 0.3079(4) 0.3908(6)
HC_44 H 0.5457 0.2828 0.3794
HD_44 H 0.5937 0.2980 0.3803
HE_44 H 0.5663 0.3288 0.3829
C4_44 C 0.5873(4) 0.2978(4) 0.4526(6)
HF_44 H 0.5951 0.3123 0.4824
HG_44 H 0.6091 0.2862 0.4408
HH_44 H 0.5616 0.2738 0.4424
C5_44 C 0.6241(4) 0.3684(4) 0.4587(4)
O6_44 O 0.6300(2) 0.4023(3) 0.4899(3)
N7_44 N 0.6539(2) 0.3595(2) 0.4397(3)
HI_44 H 0.6469 0.3346 0.4165
N8_44 N 0.7765(2) 0.3734(2) 0.3965(3)
HJ_44 H 0.7617 0.3477 0.3760
C9_44 C 0.8146(4) 0.3905(4) 0.3916(4)
O10_44 O 0.8406(2) 0.4268(3) 0.4191(3)
C11_44 C 0.7791(4) 0.2613(4) 0.2514(5)
O12_44 O 0.7854(2) 0.2415(3) 0.2170(3)
N13_44 N 0.7428(3) 0.2467(2) 0.2632(2)
HK_44 H 0.7415 0.2634 0.2885
N14_44 N 0.6231(3) 0.1594(2) 0.2674(2)
HL_44 H 0.6361 0.1740 0.2932
C15_44 C 0.5835(4) 0.1359(3) 0.2609(3)
O16_44 O 0.5605(2) 0.1110(2) 0.2245(2)
N17_44 N 0.61936(18) 0.22477(18) 0.4813(3)
HM_44 H 0.6453 0.2329 0.4805
C18_44 C 0.6112(3) 0.2386(3) 0.5191(3)
O19_44 O 0.5779(2) 0.2307(2) 0.5278(2)
N20_44 N 0.8352(2) 0.34186(19) 0.5759(2)
HN_44 H 0.8336 0.3249 0.5498
C21_44 C 0.8738(3) 0.3732(3) 0.6005(4)
O22_44 O 0.88164(19) 0.40032(19) 0.6370(2)
N23_44 N 0.9387(2) 0.2612(2) 0.4104(3)
HO_44 H 0.9139 0.2431 0.4041
C24_44 C 0.9604(5) 0.2513(4) 0.3799(4)
O25_44 O 0.9955(3) 0.2733(3) 0.3815(2)
N26_44 N 0.7803(3) 0.0568(2) 0.2645(2)
HP_44 H 0.7749 0.0653 0.2888
C27_44 C 0.7517(4) 0.0233(3) 0.2325(4)
O28_44 O 0.7512(3) 0.0061(2) 0.1956(2)
N29_44 N 0.6552(2) 0.01945(18) 0.3972(3)
HQ_44 H 0.6798 0.0370 0.4119
C30_44 C 0.6265(4) 0.0139(2) 0.4178(3)
O31_44 O 0.58919(19) -0.00840(18) 0.4027(2)
N32_44 N 0.8003(2) 0.1469(2) 0.5947(2)
HR_44 H 0.8144 0.1404 0.5755
C33_44 C 0.8234(2) 0.1779(3) 0.6348(3)
O34_44 O 0.80908(17) 0.18987(17) 0.66469(19)
N35_44 N 0.9894(2) 0.16679(19) 0.5250(2)
HS_44 H 0.9699 0.1437 0.5058
C36_44 C 1.0268(4) 0.1772(3) 0.5152(3)
O37_44 O 1.05777(19) 0.2085(2) 0.5391(2)
N38_44 N 0.9280(3) -0.0212(3) 0.3194(3)
HT_44 H 0.9061 -0.0180 0.3295
C39_44 C 0.9220(7) -0.0603(6) 0.2823(6)
O40_44 O 0.9491(4) -0.0659(4) 0.2618(3)
O41_44 O 0.8832(4) -0.0868(3) 0.2717(2)
C42_44 C 0.8699(10) -0.1313(5) 0.2295(6)
C43_44 C 0.8745(7) -0.1232(4) 0.1930(4)
HU_44 H 0.8481 -0.1373 0.1732
HV_44 H 0.8953 -0.1356 0.1798
HW_44 H 0.8830 -0.0917 0.2032
C44_44 C 0.8243(8) -0.1498(4) 0.2328(6)
HX_44 H 0.8254 -0.1575 0.2541
HY_44 H 0.8092 -0.1759 0.2066
HZ_44 H 0.8104 -0.1275 0.2396
C45_44 C 0.8958(7) -0.1592(5) 0.2325(5)
H0AA_44 H 0.9247 -0.1411 0.2443
H1AA_44 H 0.8934 -0.1836 0.2052
H2AA_44 H 0.8859 -0.1706 0.2498
O1_54 O 0.4707(2) 0.0945(2) 0.31954(19)
C2_54 C 0.4444(4) 0.0644(4) 0.2767(4)
H_54 H 0.4565 0.0413 0.2603
HA_54 H 0.4413 0.0809 0.2628
C3_54 C 0.4020(4) 0.0444(5) 0.2837(4)
HB_54 H 0.4064 0.0285 0.2982
C4_54 C 0.3733(5) 0.0073(5) 0.2356(5)
HC_54 H 0.3725 0.0219 0.2196
HD_54 H 0.3452 -0.0050 0.2369
HE_54 H 0.3856 -0.0162 0.2225
C5_54 C 0.3815(5) 0.0739(6) 0.3051(5)
HF_54 H 0.3788 0.0741 0.3305
HG_54 H 0.3542 0.0653 0.2884
HH_54 H 0.3972 0.1033 0.3114
O1_55 O 0.68646(19) 0.3250(2) 0.6668(2)
C2_55 C 0.6461(3) 0.3171(4) 0.6794(3)
H_55 H 0.6317 0.2854 0.6667
HA_55 H 0.6278 0.3308 0.6718
C3_55 C 0.6599(5) 0.3402(5) 0.7286(4)
HB_55 H 0.6761 0.3238 0.7352
C4_55 C 0.6865(6) 0.3872(6) 0.7467(6)
HC_55 H 0.7132 0.3876 0.7392
HD_55 H 0.6907 0.4024 0.7765
HE_55 H 0.6729 0.4020 0.7362
C5_55 C 0.6159(5) 0.3325(6) 0.7417(6)
HF_55 H 0.6111 0.3607 0.7578
HG_55 H 0.6164 0.3184 0.7581
HH_55 H 0.5937 0.3137 0.7172
O1_56 O 1.0198(2) 0.4222(2) 0.5933(2)
C2_56 C 1.0303(4) 0.4572(4) 0.6379(4)
H_56 H 1.0318 0.4459 0.6568
HA_56 H 1.0127 0.4766 0.6449
C3_56 C 1.0744(7) 0.478(5) 0.632(6)
HB_56 H 1.0749 0.4532 0.6056
C4_56 C 1.0621(8) 0.5091(9) 0.6174(9)
HC_56 H 1.0664 0.4996 0.5897
HD_56 H 1.0793 0.5394 0.6359
HE_56 H 1.0331 0.5071 0.6174
C5_56 C 1.1170(11) 0.4854(18) 0.6594(16)
HF_56 H 1.1333 0.5163 0.6734
HG_56 H 1.1324 0.4676 0.6416
HH_56 H 1.1113 0.4768 0.6796
O1_57 O 0.9539(3) 0.1442(3) 0.2342(3)
C2_57 C 0.9959(5) 0.1718(5) 0.2359(5)
H_57 H 1.0167 0.1759 0.2581
HA_57 H 0.9946 0.2010 0.2420
C3_57 C 0.9717(9) 0.1295(11) 0.1567(9)
HB_57 H 0.9551 0.1495 0.1638
HC_57 H 0.9549 0.1009 0.1511
HD_57 H 0.9817 0.1262 0.1324
C4_57 C 1.0096(8) 0.1486(8) 0.1935(6)
HE_57 H 1.0141 0.1219 0.1920
C5_57 C 1.0539(8) 0.1772(10) 0.1991(10)
HF_57 H 1.0578 0.2078 0.2196
HG_57 H 1.0575 0.1751 0.1730
HH_57 H 1.0742 0.1667 0.2081
O1_58 O 0.6098(3) -0.0800(3) 0.2008(3)
C2_58 C 0.6000(8) -0.0875(9) 0.1584(7)
H_58 H 0.6034 -0.1166 0.1416
HA_58 H 0.6244 -0.0666 0.1585
C3_58 C 0.5636(11) -0.088(4) 0.1278(19)
HB_58 H 0.5689 -0.0555 0.1447
C4_58 C 0.5348(6) -0.0976(6) 0.1544(6)
HC_58 H 0.5262 -0.1290 0.1445
HD_58 H 0.5105 -0.0883 0.1522
HE_58 H 0.5497 -0.0815 0.1830
C5_58 C 0.547(4) -0.089(7) 0.085(4)
HF_58 H 0.5548 -0.1124 0.0625
HG_58 H 0.5605 -0.0611 0.0876
HH_58 H 0.5175 -0.0957 0.0798
O1_59 O 0.6041(2) 0.0636(2) 0.5605(2)
C2_59 C 0.5596(4) 0.0531(5) 0.5423(5)
H_59 H 0.5465 0.0210 0.5259
HA_59 H 0.5572 0.0654 0.5243
C3_59 C 0.5382(6) 0.0738(6) 0.5782(6)
HB_59 H 0.5534 0.1058 0.5954
C4_59 C 0.5399(4) 0.0545(4) 0.6032(4)
HC_59 H 0.5120 0.0381 0.6012
HD_59 H 0.5522 0.0776 0.6316
HE_59 H 0.5566 0.0347 0.5938
C5_59 C 0.4920(8) 0.0683(8) 0.5603(8)
HF_59 H 0.4917 0.0755 0.5387
HG_59 H 0.4811 0.0880 0.5822
HH_59 H 0.4749 0.0380 0.5492
O1_60 O 0.96423(18) 0.28143(19) 0.70740(19)
C2_60 C 0.9508(3) 0.3054(3) 0.7446(3)
H_60 H 0.9414 0.2863 0.7560
HA_60 H 0.9276 0.3151 0.7388
C3_60 C 0.9893(4) 0.3472(4) 0.7769(4)
HB_60 H 1.0113 0.3360 0.7832
C4_60 C 1.0088(8) 0.3794(8) 0.7618(9)
HC_60 H 1.0358 0.3766 0.7566
HD_60 H 1.0119 0.4095 0.7828
HE_60 H 0.9908 0.3719 0.7365
C5_60 C 0.9695(6) 0.3660(7) 0.8159(6)
HF_60 H 0.9401 0.3605 0.8070
HG_60 H 0.9831 0.3975 0.8334
HH_60 H 0.9733 0.3514 0.8313
O1_61 O 1.1007(2) 0.1331(2) 0.4009(2)
C2_61 C 1.1366(4) 0.1737(4) 0.4269(4)
H_61 H 1.1489 0.1734 0.4512
HA_61 H 1.1275 0.2000 0.4363
C3_61 C 1.1691(4) 0.1743(4) 0.4003(4)
HB_61 H 1.1556 0.1743 0.3760
C4_61 C 1.1815(5) 0.1291(5) 0.3839(5)
HC_61 H 1.1814 0.1207 0.4048
HD_61 H 1.2091 0.1338 0.3783
HE_61 H 1.1616 0.1057 0.3589
C5_61 C 1.2034(5) 0.2154(5) 0.4246(5)
HF_61 H 1.1931 0.2384 0.4438
HG_61 H 1.2154 0.2243 0.4063
HH_61 H 1.2244 0.2109 0.4397
N1_31 N 0.9015(3) -0.0542(2) 0.4221(2)
C2_31 C 0.9428(3) -0.0338(2) 0.4237(3)
C3_31 C 0.9603(3) -0.0527(4) 0.3894(4)
H_31 H 0.9879 -0.0391 0.3905
C4_31 C 0.9365(4) -0.0919(4) 0.3535(3)
HA_31 H 0.9482 -0.1046 0.3305
C5_31 C 0.8953(4) -0.1123(2) 0.3519(2)
HB_31 H 0.8793 -0.1385 0.3278
C6_31 C 0.8778(2) -0.0934(2) 0.3861(3)
N1_32 N 0.9892(2) 0.0777(2) 0.5406(3)
C2_32 C 1.0032(3) 0.1126(3) 0.5792(4)
C3_32 C 1.0445(4) 0.1425(3) 0.5943(4)
H_32 H 1.0537 0.1660 0.6217
C4_32 C 1.0705(4) 0.1353(3) 0.5668(4)
HA_32 H 1.0977 0.1545 0.5750
C5_32 C 1.0556(3) 0.0990(4) 0.5262(4)
HB_32 H 1.0730 0.0942 0.5074
C6_32 C 1.0144(4) 0.0694(3) 0.5133(4)
N1_33 N 0.8639(3) 0.0714(2) 0.5918(2)
C2_33 C 0.9038(4) 0.0973(3) 0.6165(3)
C3_33 C 0.9087(4) 0.1248(3) 0.6603(3)
H_33 H 0.9348 0.1447 0.6771
C4_33 C 0.8745(4) 0.1212(4) 0.6769(3)
HA_33 H 0.8781 0.1361 0.7057
C5_33 C 0.8346(3) 0.0962(3) 0.6527(4)
HB_33 H 0.8109 0.0962 0.6640
C6_33 C 0.8321(4) 0.0706(3) 0.6095(4)
N1_34 N 0.7301(2) -0.0058(2) 0.5129(3)
C2_34 C 0.7205(3) 0.0028(3) 0.5493(4)
C3_34 C 0.6823(4) -0.0119(3) 0.5549(4)
H_34 H 0.6779 -0.0054 0.5812
C4_34 C 0.6501(3) -0.0368(3) 0.5203(6)
C5_34 C 0.6575(4) -0.0473(3) 0.4806(5)
C6_34 C 0.6979(3) -0.0305(2) 0.4783(4)
C7_34 C 0.7061(3) -0.0401(2) 0.4386(4)
C8_34 C 0.6753(3) -0.0656(2) 0.4030(4)
C9_34 C 0.6348(4) -0.0819(3) 0.4064(5)
HA_34 H 0.6135 -0.0992 0.3823
C10_34 C 0.6254(3) -0.0738(3) 0.4422(5)
HB_34 H 0.5978 -0.0852 0.4430
F11_34 F 0.74430(17) -0.02282(14) 0.43725(15)
N1_35 N 0.72663(15) -0.07074(12) 0.30712(14)
C2_35 C 0.68801(15) -0.10337(14) 0.29347(17)
C3_35 C 0.67083(15) -0.13166(13) 0.25107(19)
H_35 H 0.6450 -0.1535 0.2419
C4_35 C 0.69227(16) -0.12731(13) 0.22232(15)
C5_35 C 0.73090(15) -0.09468(10) 0.23597(13)
C6_35 C 0.74808(13) -0.06640(9) 0.27837(12)
C7_35 C 0.78671(14) -0.03377(11) 0.29202(14)
C8_35 C 0.80815(15) -0.02942(14) 0.26328(17)
C9_35 C 0.79097(18) -0.05770(16) 0.22088(16)
HA_35 H 0.8053 -0.0548 0.2016
C10_35 C 0.75235(18) -0.09033(15) 0.20723(13)
HB_35 H 0.7409 -0.1093 0.1789
F11_35 F 0.80144(13) -0.00788(12) 0.33273(13)
N1_36 N 0.91296(13) 0.07721(12) 0.32520(14)
C2_36 C 0.91439(18) 0.04773(13) 0.28469(13)
C3_36 C 0.9498(2) 0.05626(17) 0.26952(11)
H_36 H 0.9507 0.0365 0.2424
C4_36 C 0.98369(18) 0.09429(19) 0.29488(14)
C5_36 C 0.98227(13) 0.12377(14) 0.33540(13)
C6_36 C 0.94690(12) 0.11523(11) 0.35056(11)
C7_36 C 0.94547(15) 0.14471(14) 0.39108(11)
C8_36 C 0.97941(18) 0.18274(13) 0.41644(12)
C9_36 C 1.01478(15) 0.19128(13) 0.40127(17)
HA_36 H 1.0375 0.2167 0.4182
C10_36 C 1.01620(12) 0.16179(16) 0.36076(18)
HB_36 H 1.0399 0.1675 0.3506
F11_36 F 0.91141(12) 0.13476(12) 0.40374(12)
N1_37 N 0.94755(12) 0.25000(11) 0.52628(10)
C2_37 C 0.98976(13) 0.26571(14) 0.52719(13)
C3_37 C 1.01697(11) 0.30060(14) 0.56409(15)
H_37 H 1.0452 0.3111 0.5647
C4_37 C 1.00197(11) 0.31978(12) 0.60008(13)
C5_37 C 0.95976(11) 0.30407(9) 0.59917(10)
C6_37 C 0.93255(10) 0.26918(8) 0.56227(10)
C7_37 C 0.89034(10) 0.25347(11) 0.56136(12)
C8_37 C 0.87534(12) 0.27265(14) 0.59735(15)
C9_37 C 0.90255(15) 0.30754(15) 0.63425(13)
HA_37 H 0.8925 0.3204 0.6583
C10_37 C 0.94476(14) 0.32325(12) 0.63516(10)
HB_37 H 0.9630 0.3466 0.6598
F11_37 F 0.86534(11) 0.21923(12) 0.52622(12)
N1_38 N 0.75066(10) 0.21474(11) 0.56913(14)
C2_38 C 0.76812(11) 0.23690(11) 0.61155(15)
C3_38 C 0.74274(16) 0.23691(12) 0.63910(11)
H_38 H 0.7544 0.2517 0.6675
C4_38 C 0.69990(16) 0.21476(13) 0.62424(12)
C5_38 C 0.68243(10) 0.19260(10) 0.58182(12)
C6_38 C 0.70781(10) 0.19259(8) 0.55426(10)
C7_38 C 0.69034(14) 0.17043(11) 0.51184(11)
C8_38 C 0.64750(15) 0.14828(11) 0.49697(14)
C9_38 C 0.62212(11) 0.14829(12) 0.5245(2)
HA_38 H 0.5935 0.1335 0.5146
C10_38 C 0.63958(10) 0.17045(13) 0.56695(18)
HB_38 H 0.6226 0.1705 0.5854
F11_38 F 0.71515(12) 0.17061(12) 0.48619(12)
N1_39 N 0.62483(13) 0.09461(11) 0.37230(12)
C2_39 C 0.59117(16) 0.07818(14) 0.38560(14)
C3_39 C 0.55483(14) 0.04627(15) 0.35671(18)
H_39 H 0.5323 0.0353 0.3656
C4_39 C 0.55214(13) 0.03079(13) 0.31452(17)
C5_39 C 0.58579(13) 0.04723(10) 0.30121(13)
C6_39 C 0.62214(12) 0.07914(9) 0.33010(12)
C7_39 C 0.65579(13) 0.09558(12) 0.31680(15)
C8_39 C 0.65310(17) 0.08011(16) 0.27461(16)
C9_39 C 0.6168(2) 0.04820(16) 0.24571(13)
HA_39 H 0.6150 0.0378 0.2175
C10_39 C 0.58310(17) 0.03176(13) 0.25902(13)
HB_39 H 0.5588 0.0104 0.2397
F11_39 F 0.69015(13) 0.12500(13) 0.34480(14)
N1_40 N 0.76311(15) 0.15077(17) 0.26216(17)
C2_40 C 0.74108(16) 0.11217(16) 0.2249(2)
C3_40 C 0.7576(2) 0.10012(16) 0.18952(17)
H_40 H 0.7428 0.0743 0.1646
C4_40 C 0.7961(2) 0.1267(2) 0.19141(14)
C5_40 C 0.81808(17) 0.16529(18) 0.22868(16)
C6_40 C 0.80161(14) 0.17733(14) 0.26405(14)
C7_40 C 0.82363(18) 0.21594(15) 0.30132(16)
C8_40 C 0.86213(17) 0.24250(16) 0.3032(2)
C9_40 C 0.87861(15) 0.2305(2) 0.2678(3)
HA_40 H 0.9044 0.2482 0.2691
C10_40 C 0.85658(18) 0.1919(3) 0.2306(2)
HB_40 H 0.8676 0.1838 0.2069
F11_40 F 0.80719(14) 0.22607(15) 0.33377(14)
N1_41 N 0.90296(14) 0.35253(15) 0.41670(17)
C2_41 C 0.93247(19) 0.34681(18) 0.39215(17)
C3_41 C 0.97316(17) 0.3761(2) 0.4086(2)
H_41 H 0.9929 0.3722 0.3922
C4_41 C 0.98434(12) 0.41104(19) 0.4497(2)
C5_41 C 0.95483(13) 0.41677(14) 0.47425(18)
C6_41 C 0.91414(12) 0.38751(14) 0.45775(17)
C7_41 C 0.88462(15) 0.39323(19) 0.4823(2)
C8_41 C 0.8958(2) 0.4282(2) 0.5234(2)
C9_41 C 0.9365(3) 0.45746(18) 0.53985(18)
HA_41 H 0.9440 0.4809 0.5673
C10_41 C 0.96600(19) 0.45174(15) 0.51530(19)
HB_41 H 0.9932 0.4713 0.5263
F11_41 F 0.84596(15) 0.36290(16) 0.46362(18)
C46_45 C 0.7381(6) -0.1833(10) 0.3251(7)
H_45 H 0.7121 -0.2014 0.3251
HA_45 H 0.7511 -0.2019 0.3047
HB_45 H 0.7328 -0.1618 0.3185
C47_45 C 0.7600(5) -0.1178(4) 0.4049(7)
HC_45 H 0.7655 -0.0939 0.3991
HD_45 H 0.7777 -0.1083 0.4311
HE_45 H 0.7311 -0.1260 0.4063
C48_45 C 0.7690(6) -0.1577(4) 0.3706(6)
C49_45 C 0.7659(6) -0.1914(5) 0.3865(8)
HF_45 H 0.7634 -0.1773 0.4150
HG_45 H 0.7906 -0.2007 0.3845
HH_45 H 0.7416 -0.2170 0.3697
C50_45 C 0.8099(6) -0.1508(5) 0.3608(7)
O51_45 O 0.8233(4) -0.1771(3) 0.3318(5)
N52_45 N 0.8389(3) -0.1084(3) 0.3892(3)
HI_45 H 0.8306 -0.0908 0.4102
N53_45 N 0.9614(3) 0.0053(3) 0.4619(2)
HJ_45 H 0.9457 0.0123 0.4796
C54_45 C 1.0009(4) 0.0339(4) 0.4748(4)
O55_45 O 1.0233(3) 0.0271(2) 0.4495(3)
C56_45 C 0.9770(4) 0.1205(3) 0.6080(4)
O57_45 O 0.98918(19) 0.1514(2) 0.6459(2)
N58_45 N 0.9344(2) 0.0936(2) 0.5940(2)
HK_45 H 0.9269 0.0724 0.5683
N59_45 N 0.7941(3) 0.0441(2) 0.5810(2)
HL_45 H 0.7951 0.0344 0.5553
C60_45 C 0.7559(4) 0.0315(3) 0.5881(4)
O61_45 O 0.7487(2) 0.0428(2) 0.6219(3)
N62_45 N 0.6866(2) -0.0728(2) 0.3668(3)
HM_45 H 0.7102 -0.0550 0.3693
C63_45 C 0.6647(4) -0.1059(3) 0.3252(4)
O64_45 O 0.6326(2) -0.13397(19) 0.3159(2)
N65_45 N 0.8469(3) 0.0043(2) 0.2795(2)
HN_45 H 0.8506 0.0245 0.3051
C66_45 C 0.8800(4) 0.0106(3) 0.2615(3)
O67_45 O 0.8768(2) -0.0176(2) 0.2240(2)
N68_45 N 0.97507(18) 0.20942(19) 0.45572(19)
HO_45 H 0.9505 0.2023 0.4602
C69_45 C 1.0033(3) 0.2448(2) 0.4881(2)
O70_45 O 1.03994(19) 0.25962(17) 0.48710(18)
N71_45 N 0.8327(2) 0.25327(18) 0.5930(2)
HP_45 H 0.8179 0.2349 0.5682
C72_45 C 0.8125(3) 0.2611(2) 0.6254(3)
O73_45 O 0.82878(16) 0.28342(17) 0.66144(18)
N74_45 N 0.63364(19) 0.12600(17) 0.4538(2)
HQ_45 H 0.6517 0.1305 0.4401
C75_45 C 0.5942(3) 0.0977(3) 0.4309(3)
O76_45 O 0.56506(19) 0.08686(19) 0.4430(2)
N77_45 N 0.6891(3) 0.0999(2) 0.2657(3)
HR_45 H 0.7069 0.1230 0.2868
C78_45 C 0.7002(4) 0.0872(3) 0.2272(4)
O79_45 O 0.6776(3) 0.0544(2) 0.1944(2)
N80_45 N 0.8823(3) 0.2794(3) 0.3394(3)
HS_45 H 0.8684 0.2845 0.3587
C81_45 C 0.9203(3) 0.3104(4) 0.3518(4)
O82_45 O 0.9439(2) 0.3046(3) 0.3252(3)
N83_45 N 0.8636(3) 0.4291(3) 0.5440(3)
HT_45 H 0.8411 0.4067 0.5315
C84_45 C 0.8645(6) 0.4620(4) 0.5820(5)
O85_45 O 0.8976(3) 0.4950(3) 0.6056(3)
O86_45 O 0.8295(3) 0.4535(3) 0.5942(4)
C87_45 C 0.8219(6) 0.4848(5) 0.6329(7)
C88_45 C 0.7774(5) 0.4564(5) 0.6257(7)
HU_45 H 0.7613 0.4491 0.5996
HV_45 H 0.7647 0.4727 0.6478
HW_45 H 0.7781 0.4294 0.6251
C89_45 C 0.8565(10) 0.4941(7) 0.6684(7)
HX_45 H 0.8550 0.4669 0.6682
HY_45 H 0.8526 0.5155 0.6946
HZ_45 H 0.8835 0.5057 0.6644
C90_45 C 0.8271(6) 0.5294(5) 0.6357(6)
H0AA_45 H 0.8549 0.5408 0.6332
H1AA_45 H 0.8228 0.5501 0.6621
H2AA_45 H 0.8069 0.5257 0.6136
O1_46 O 0.6087(2) -0.0532(2) 0.5206(2)
C2_46 C 0.5996(3) -0.0436(3) 0.5561(3)
H_46 H 0.6080 -0.0113 0.5731
HA_46 H 0.6171 -0.0538 0.5693
C3_46 C 0.5534(3) -0.0619(4) 0.5584(4)
HB_46 H 0.5355 -0.0494 0.5479
C4_46 C 0.5481(4) -0.0511(5) 0.6014(4)
HC_46 H 0.5747 -0.0441 0.6185
HD_46 H 0.5285 -0.0764 0.5998
HE_46 H 0.5376 -0.0259 0.6133
C5_46 C 0.5380(5) -0.1115(5) 0.5320(5)
HF_46 H 0.5212 -0.1199 0.5058
HG_46 H 0.5215 -0.1237 0.5459
HH_46 H 0.5616 -0.1228 0.5272
O1_47 O 0.6818(3) -0.1553(3) 0.1798(3)
C2_47 C 0.6395(5) -0.1915(5) 0.1626(5)
H_47 H 0.6164 -0.1795 0.1628
HA_47 H 0.6360 -0.2073 0.1778
C3_47 C 0.6439(5) -0.2221(5) 0.1171(4)
HB_47 H 0.6177 -0.2469 0.1033
C4_47 C 0.6468(6) -0.1973(6) 0.0915(6)
HC_47 H 0.6190 -0.1993 0.0806
HD_47 H 0.6601 -0.2111 0.0690
HE_47 H 0.6629 -0.1665 0.1095
C5_47 C 0.6783(6) -0.2427(6) 0.1118(6)
HF_47 H 0.6975 -0.2315 0.0990
HG_47 H 0.6667 -0.2745 0.0945
HH_47 H 0.6928 -0.2354 0.1386
O1_48 O 1.0213(2) 0.1024(2) 0.2823(2)
C2_48 C 1.0258(4) 0.0670(5) 0.2409(4)
H_48 H 1.0198 0.0383 0.2392
HA_48 H 1.0069 0.0641 0.2180
C3_48 C 1.0709(5) 0.0837(6) 0.2398(5)
HB_48 H 1.0771 0.1137 0.2436
C4_48 C 1.1004(5) 0.0843(6) 0.2750(5)
HC_48 H 1.1020 0.1098 0.3014
HD_48 H 1.1279 0.0862 0.2694
HE_48 H 1.0893 0.0575 0.2758
C5_48 C 1.0743(7) 0.0494(7) 0.1950(6)
HF_48 H 1.0501 0.0234 0.1826
HG_48 H 1.0991 0.0409 0.1970
HH_48 H 1.0758 0.0630 0.1782
O1_49 O 1.02763(18) 0.3517(2) 0.63650(19)
C2_49 C 1.0728(3) 0.3670(4) 0.6402(3)
H_49 H 1.0791 0.3861 0.6284
HA_49 H 1.0830 0.3417 0.6256
C3_49 C 1.0934(4) 0.3931(4) 0.6870(4)
HB_49 H 1.0805 0.4168 0.7006
C4_49 C 1.0860(6) 0.3647(6) 0.7068(6)
HC_49 H 1.0564 0.3515 0.7023
HD_49 H 1.0979 0.3830 0.7362
HE_49 H 1.0990 0.3416 0.6947
C5_49 C 1.1380(6) 0.4154(8) 0.6865(8)
HF_49 H 1.1478 0.3936 0.6653
HG_49 H 1.1562 0.4275 0.7131
HH_49 H 1.1379 0.4389 0.6808
O1_50 O 0.67480(19) 0.2108(2) 0.6506(2)
C2_50 C 0.6939(3) 0.2215(4) 0.6900(4)
H_50 H 0.7092 0.2531 0.7067
HA_50 H 0.7131 0.2046 0.6882
C3_50 C 0.6570(5) 0.2090(6) 0.7089(5)
HB_50 H 0.6389 0.2280 0.7127
C4_50 C 0.6315(6) 0.1598(6) 0.6807(6)
HC_50 H 0.6269 0.1527 0.6522
HD_50 H 0.6049 0.1544 0.6881
HE_50 H 0.6466 0.1415 0.6841
C5_50 C 0.6789(8) 0.2183(9) 0.7514(7)
HF_50 H 0.7049 0.2115 0.7492
HG_50 H 0.6611 0.2000 0.7597
HH_50 H 0.6843 0.2492 0.7719
O1_51 O 0.5193(2) -0.0028(2) 0.2844(2)
C2_51 C 0.4854(4) -0.0207(4) 0.2972(4)
H_51 H 0.4716 0.0014 0.3119
HA_51 H 0.4949 -0.0308 0.3152
C3_51 C 0.4545(4) -0.0616(4) 0.2551(4)
HB_51 H 0.4453 -0.0502 0.2376
C4_51 C 0.4751(4) -0.0945(5) 0.2321(4)
HC_51 H 0.4918 -0.0849 0.2166
HD_51 H 0.4543 -0.1227 0.2133
HE_51 H 0.4929 -0.0977 0.2512
C5_51 C 0.4167(6) -0.0800(7) 0.2683(7)
HF_51 H 0.4226 -0.1002 0.2766
HG_51 H 0.3927 -0.0957 0.2454
HH_51 H 0.4109 -0.0559 0.2912
O1_52 O 0.8139(3) 0.1131(3) 0.1579(3)
C2_52 C 0.7896(6) 0.0700(6) 0.1197(6)
H_52 H 0.7616 0.0699 0.1107
HA_52 H 0.7876 0.0448 0.1237
C3_52 C 0.8175(8) 0.0704(9) 0.0894(8)
HB_52 H 0.8304 0.0969 0.0878
C4_52 C 0.8420(10) 0.0473(11) 0.1032(11)
HC_52 H 0.8418 0.0199 0.0795
HD_52 H 0.8294 0.0410 0.1227
HE_52 H 0.8704 0.0663 0.1163
C5_52 C 0.7947(11) 0.0230(11) 0.0504(10)
HF_52 H 0.8063 0.0015 0.0518
HG_52 H 0.7985 0.0237 0.0255
HH_52 H 0.7652 0.0149 0.0500
O1_53 O 1.0250(2) 0.4385(2) 0.4686(2)
C2_53 C 1.0574(3) 0.4310(3) 0.4463(3)
H_53 H 1.0550 0.4397 0.4255
HA_53 H 1.0558 0.3997 0.4325
C3_53 C 1.0982(3) 0.4595(4) 0.4786(4)
HB_53 H 1.0992 0.4910 0.4927
C4_53 C 1.1036(5) 0.4450(5) 0.5103(4)
HC_53 H 1.0792 0.4439 0.5219
HD_53 H 1.1279 0.4659 0.5322
HE_53 H 1.1073 0.4159 0.4970
C5_53 C 1.1330(5) 0.4522(6) 0.4515(5)
HF_53 H 1.1220 0.4241 0.4259
HG_53 H 1.1574 0.4522 0.4668
HH_53 H 1.1406 0.4759 0.4455
C1_42 C 0.4200(2) 0.5789(2) 0.1171(3)
C2_42 C 0.3997(3) 0.5522(3) 0.0753(2)
H_42 H 0.4151 0.5467 0.0548
C3_42 C 0.3562(4) 0.5337(3) 0.0642(3)
HA_42 H 0.3426 0.5159 0.0362
C4_42 C 0.3332(2) 0.5420(3) 0.0949(5)
HB_42 H 0.3041 0.5296 0.0874
C5_42 C 0.3536(4) 0.5687(4) 0.1366(4)
HC_42 H 0.3382 0.5742 0.1572
C6_42 C 0.3970(4) 0.5872(3) 0.1477(2)
HD_42 H 0.4107 0.6050 0.1757
C7_42 C 0.4657(4) 0.5988(4) 0.1283(3)
HE_42 H 0.4739 0.5816 0.1022
C8_42 C 0.4853(4) 0.6448(4) 0.1389(5)
HF_42 H 0.4654 0.6548 0.1286
HG_42 H 0.5091 0.6462 0.1264
HH_42 H 0.4944 0.6636 0.1686
O9_42 O 0.4892(2) 0.5900(2) 0.1577(3)
C10_42 C 0.4947(3) 0.5519(3) 0.1445(3)
O11_42 O 0.4739(3) 0.5216(3) 0.1075(3)
N12_42 N 0.5136(3) 0.5435(3) 0.1691(3)
HI_42 H 0.5191 0.5628 0.1953
C13_42 C 0.5270(4) 0.5033(3) 0.1566(3)
HJ_42 H 0.5082 0.4793 0.1305
HK_42 H 0.5549 0.5094 0.1513
C14_42 C 0.5279(3) 0.4884(3) 0.1852(3)
HL_42 H 0.4999 0.4824 0.1905
HM_42 H 0.5464 0.5126 0.2113
C15_42 C 0.5417(3) 0.4470(2) 0.1732(3)
HN_42 H 0.5259 0.4240 0.1453
HO_42 H 0.5710 0.4544 0.1720
C16_42 C 0.5370(3) 0.4274(2) 0.2007(2)
HP_42 H 0.5498 0.4510 0.2292
HQ_42 H 0.5073 0.4161 0.1990
C17_42 C 0.5559(3) 0.3907(3) 0.1906(3)
HR_42 H 0.5861 0.4033 0.1969
HS_42 H 0.5468 0.3697 0.1609
C18_42 C 0.5456(3) 0.3650(2) 0.2130(2)
HT_42 H 0.5468 0.3859 0.2419
HU_42 H 0.5171 0.3450 0.2006
C19_42 C 0.5745(3) 0.3384(3) 0.2114(3)
HV_42 H 0.5737 0.3179 0.1826
HW_42 H 0.6030 0.3584 0.2245
N20_42 N 0.5633(2) 0.3132(2) 0.2324(2)
HX_42 H 0.5381 0.3070 0.2358
C21_42 C 0.5912(3) 0.2997(3) 0.2463(3)
O22_42 O 0.6284(2) 0.30956(19) 0.2458(2)
O23_42 O 0.57394(17) 0.27194(18) 0.2601(2)
C24_42 C 0.6044(3) 0.2566(3) 0.2760(3)
HY_42 H 0.5893 0.2331 0.2805
HZ_42 H 0.6203 0.2440 0.2552
C25_42 C 0.6325(3) 0.2914(3) 0.3137(3)
H0AA_42 H 0.6194 0.3139 0.3289
H1AA_42 H 0.6575 0.3054 0.3079
O26_42 O 0.64380(15) 0.27207(14) 0.33853(17)
C27_42 C 0.6842(3) 0.2716(2) 0.3440(2)
O28_42 O 0.71186(17) 0.29049(16) 0.33496(16)
N29_42 N 0.68745(18) 0.24869(17) 0.36360(18)
H2AA_42 H 0.6653 0.2381 0.3701
C30_42 C 0.7257(2) 0.2409(3) 0.3744(3)
H3AA_42 H 0.7451 0.2462 0.3583
H4AA_42 H 0.7194 0.2097 0.3665
C31_42 C 0.7466(2) 0.2689(2) 0.4190(2)
H5AA_42 H 0.7263 0.2665 0.4354
H6AA_42 H 0.7564 0.2998 0.4261
C32_42 C 0.7841(2) 0.2554(2) 0.4304(2)
H7AA_42 H 0.8005 0.2786 0.4580
H8AA_42 H 0.8020 0.2526 0.4108
C33_42 C 0.7690(2) 0.2106(2) 0.4296(3)
H9AA_42 H 0.7550 0.2148 0.4523
H0BA_42 H 0.7487 0.1887 0.4037
C34_42 C 0.8048(2) 0.1931(2) 0.4335(2)
H1BA_42 H 0.8183 0.1884 0.4104
H2BA_42 H 0.8253 0.2154 0.4590
C35_42 C 0.7914(2) 0.1499(2) 0.4338(3)
H3BA_42 H 0.7667 0.1297 0.4117
H4BA_42 H 0.7837 0.1560 0.4600
C36_42 C 0.8250(2) 0.1268(2) 0.4283(2)
H5BA_42 H 0.8287 0.1156 0.4000
H6BA_42 H 0.8513 0.1487 0.4468
C37_42 C 0.8157(2) 0.0887(3) 0.4366(3)
H7BA_42 H 0.7894 0.0667 0.4181
H8BA_42 H 0.8121 0.0998 0.4650
C38_42 C 0.8505(2) 0.0658(2) 0.4306(2)
H9BA_42 H 0.8540 0.0542 0.4021
H0CA_42 H 0.8769 0.0877 0.4490
C39_42 C 0.8401(3) 0.0280(3) 0.4395(4)
H1CA_42 H 0.8138 0.0063 0.4209
H2CA_42 H 0.8617 0.0133 0.4333
C40_42 C 0.8367(3) 0.0415(3) 0.4821(3)
H3CA_42 H 0.8142 0.0548 0.4881
H4CA_42 H 0.8626 0.0641 0.5010
N41_42 N 0.8283(2) 0.00310(19) 0.4901(2)
H5CA_42 H 0.8027 -0.0131 0.4839
C42_42 C 0.8565(3) -0.0070(3) 0.5053(3)
O43_42 O 0.8933(2) 0.0107(2) 0.5169(2)
O44_42 O 0.83732(15) -0.04163(17) 0.5115(2)
C45_42 C 0.8645(3) -0.0528(3) 0.5362(4)
H6CA_42 H 0.8932 -0.0434 0.5332
C46_42 C 0.8492(3) -0.1057(3) 0.5116(4)
H7CA_42 H 0.8191 -0.1164 0.5042
H8CA_42 H 0.8594 -0.1161 0.5288
H9CA_42 H 0.8599 -0.1166 0.4867
C47_42 C 0.7906(5) -0.0232(4) 0.6493(4)
H0DA_42 H 0.7907 -0.0109 0.6775
C48_42 C 0.7529(4) -0.0480(4) 0.6198(6)
H1DA_42 H 0.7278 -0.0522 0.6283
C49_42 C 0.7528(4) -0.0664(4) 0.5777(5)
H2DA_42 H 0.7276 -0.0830 0.5579
C50_42 C 0.7903(4) -0.0601(3) 0.5650(4)
H3DA_42 H 0.7902 -0.0724 0.5368
C51_42 C 0.8280(4) -0.0353(3) 0.5945(3)
C52_42 C 0.8282(4) -0.0168(3) 0.6366(3)
C53_42 C 0.8659(5) 0.0080(3) 0.6661(3)
H4DA_42 H 0.8660 0.0203 0.6943
C54_42 C 0.9034(4) 0.0143(4) 0.6535(5)
H5DA_42 H 0.9286 0.0309 0.6732
C55_42 C 0.9033(4) -0.0041(4) 0.6113(5)
H6DA_42 H 0.9284 0.0001 0.6029
C56_42 C 0.8656(4) -0.0289(4) 0.5818(4)

#END
