
#######################################################################
#
#                 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_bo149-squeezed
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
_space_group_name_Hall           'P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   25.286(5)
_cell_length_b                   26.901(5)
_cell_length_c                   27.418(6)
_cell_angle_alpha                108.71(3)
_cell_angle_beta                 107.77(3)
_cell_angle_gamma                109.81(3)
_cell_volume                     14717.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OA_1 O 1.0749(13) 0.7903(13) -0.0064(13)
OB_1 O 1.1176(11) 0.8754(11) -0.0065(10)
N_2 N 1.1183(12) 0.8412(13) 0.0144(10)
C2_2 C 1.1700(10) 0.8644(10) 0.0653(9)
C3_2 C 1.1974(11) 0.8279(11) 0.0706(10)
H3_2 H 1.1770 0.7874 0.0439
C4_2 C 1.2574(11) 0.8557(11) 0.1186(10)
H4_2 H 1.2765 0.8320 0.1210
C5_2 C 1.2914(10) 0.9145(11) 0.1628(9)
H5_2 H 1.3311 0.9307 0.1938
C6_2 C 1.2581(8) 0.9473(9) 0.1549(8)
C7_2 C 1.1996(9) 0.9239(9) 0.1079(8)
C8_2 C 1.2888(8) 1.0060(9) 0.1983(8)
C9_2 C 1.2580(7) 1.0385(8) 0.1930(7)
H9_2 H 1.2775 1.0782 0.2214
C10_2 C 1.1989(8) 1.0146(9) 0.1468(8)
N11_2 N 1.1693(6) 0.9574(7) 0.1044(7)
C_2 C 1.1622(8) 1.0445(9) 0.1419(8)
OB_2 O 1.3469(6) 1.0223(8) 0.2401(7)
O_2 O 1.1900(5) 1.0983(6) 0.1702(6)
CG_2 C 1.3804(8) 1.0837(11) 0.2914(10)
HG1_2 H 1.3581 1.0860 0.3146
HG2_2 H 1.3848 1.1143 0.2792
CD_2 C 1.4463(10) 1.0901(11) 0.3257(12)
HD_2 H 1.4399 1.0518 0.3248
CE1_2 C 1.4857(11) 1.1046(18) 0.2950(11)
HE1A_2 H 1.4640 1.0731 0.2556
HE1B_2 H 1.5263 1.1079 0.3149
HE1C_2 H 1.4917 1.1418 0.2951
CE2_2 C 1.4796(12) 1.138(2) 0.3875(9)
HE2A_2 H 1.4539 1.1281 0.4061
HE2B_2 H 1.4869 1.1756 0.3889
HE2C_2 H 1.5196 1.1399 0.4074
N_3 N 1.0983(6) 1.0099(6) 0.1070(6)
H0_3 H 1.0850 0.9719 0.0929
C2_3 C 1.0527(7) 1.0244(7) 0.0910(7)
C3_3 C 1.0639(8) 1.0836(7) 0.1062(7)
H3_3 H 1.1048 1.1156 0.1310
C4_3 C 1.0149(8) 1.0936(7) 0.0845(8)
H4_3 H 1.0228 1.1329 0.0951
C5_3 C 0.9537(7) 1.0475(7) 0.0473(7)
H5_3 H 0.9213 1.0554 0.0315
C6_3 C 0.9411(7) 0.9883(6) 0.0335(6)
C7_3 C 0.9904(7) 0.9775(6) 0.0558(6)
C8_3 C 0.8781(6) 0.9374(6) -0.0053(6)
C9_3 C 0.8679(7) 0.8806(6) -0.0182(6)
H9_3 H 0.8278 0.8475 -0.0436
C10_3 C 0.9205(7) 0.8741(6) 0.0082(6)
N11_3 N 0.9798(6) 0.9199(6) 0.0430(6)
C_3 C 0.9120(8) 0.8166(7) 0.0028(8)
OB_3 O 0.8306(5) 0.9505(5) -0.0288(5)
HB_3 H 0.7966 0.9194 -0.0498
O_3 O 0.8619(6) 0.7712(6) -0.0354(5)
N_4 N 0.9622(6) 0.8153(5) 0.0384(6)
H0_4 H 0.9939 0.8502 0.0637
C2_4 C 0.9717(8) 0.7700(8) 0.0417(7)
C3_4 C 0.9309(9) 0.7124(8) -0.0011(8)
H3_4 H 0.8926 0.7024 -0.0304
C4_4 C 0.9493(13) 0.6670(11) 0.0007(11)
H4_4 H 0.9240 0.6271 -0.0281
C5_4 C 1.0068(10) 0.6860(10) 0.0476(9)
H5_4 H 1.0174 0.6567 0.0501
C6_4 C 1.0470(9) 0.7416(10) 0.0882(9)
C7_4 C 1.0298(8) 0.7864(9) 0.0878(8)
C8_4 C 1.1057(10) 0.7593(10) 0.1332(9)
C9_4 C 1.1407(9) 0.8209(9) 0.1734(9)
H9_4 H 1.1797 0.8340 0.2037
C10_4 C 1.1231(9) 0.8635(8) 0.1724(8)
N11_4 N 1.0651(7) 0.8449(7) 0.1279(6)
C_4 C 1.1565(9) 0.9266(8) 0.2161(8)
OB_4 O 1.1260(9) 0.7187(8) 0.1384(8)
O_4 O 1.2109(7) 0.9486(8) 0.2504(7)
CG_4 C 1.1894(10) 0.7399(11) 0.1806(12)
HG1_4 H 1.1987 0.7685 0.2185
HG2_4 H 1.2200 0.7593 0.1693
CD_4 C 1.1926(14) 0.6855(15) 0.1826(17)
HD_4 H 1.1795 0.6554 0.1435
CE1_4 C 1.2597(13) 0.703(2) 0.224(2)
HE1A_4 H 1.2603 0.6675 0.2252
HE1B_4 H 1.2722 0.7320 0.2622
HE1C_4 H 1.2886 0.7189 0.2103
CE2_4 C 1.1477(16) 0.6587(19) 0.207(2)
HE2A_4 H 1.1502 0.6245 0.2086
HE2B_4 H 1.1048 0.6467 0.1813
HE2C_4 H 1.1606 0.6885 0.2448
N_5 N 1.1217(6) 0.9550(6) 0.2149(6)
H0_5 H 1.0817 0.9314 0.1922
C2_5 C 1.1369(8) 1.0126(7) 0.2420(7)
C3_5 C 1.1994(8) 1.0560(8) 0.2828(7)
H3_5 H 1.2313 1.0456 0.2921
C4_5 C 1.2121(9) 1.1132(9) 0.3082(8)
H4_5 H 1.2538 1.1426 0.3349
C5_5 C 1.1659(7) 1.1307(7) 0.2965(6)
H5_5 H 1.1776 1.1711 0.3148
C6_5 C 1.1013(7) 1.0880(7) 0.2572(6)
C7_5 C 1.0872(7) 1.0279(7) 0.2302(6)
C8_5 C 1.0512(8) 1.1005(7) 0.2429(7)
C9_5 C 0.9922(8) 1.0540(6) 0.2055(7)
H9_5 H 0.9580 1.0614 0.1957
C10_5 C 0.9814(8) 0.9959(6) 0.1815(7)
N11_5 N 1.0291(7) 0.9838(6) 0.1946(6)
C_5 C 0.9178(8) 0.9431(6) 0.1424(8)
OB_5 O 1.0671(8) 1.1595(6) 0.2706(8)
O_5 O 0.8733(6) 0.9527(5) 0.1240(6)
CG_5 C 1.0199(13) 1.1760(8) 0.2503(16)
HG1_5 H 0.9938 1.1700 0.2697
HG2_5 H 0.9927 1.1486 0.2091
CD_5 C 1.0433(19) 1.2402(11) 0.2588(19)
HD_5 H 1.0130 1.2535 0.2644
CE1_5 C 1.047(3) 1.241(2) 0.204(2)
HE1A_5 H 1.0064 1.2131 0.1705
HE1B_5 H 1.0781 1.2297 0.1990
HE1C_5 H 1.0592 1.2806 0.2080
CE2_5 C 1.108(3) 1.2823(15) 0.311(2)
HE2A_5 H 1.1211 1.3224 0.3168
HE2B_5 H 1.1379 1.2702 0.3058
HE2C_5 H 1.1050 1.2811 0.3453
N_6 N 0.9110(5) 0.8895(4) 0.1340(5)
H0_6 H 0.9446 0.8870 0.1495
C2_6 C 0.8498(5) 0.8342(4) 0.0998(5)
H2A_6 H 0.8302 0.8272 0.0601
H2B_6 H 0.8216 0.8375 0.1164
C7_6 C 0.8620(6) 0.7825(5) 0.1007(6)
C6_6 C 0.8138(6) 0.7254(5) 0.0585(5)
H6_6 H 0.7767 0.7193 0.0309
N11_6 N 0.9160(5) 0.7936(5) 0.1404(5)
C10_6 C 0.9252(6) 0.7482(6) 0.1415(6)
C_6 C 0.9845(7) 0.7616(8) 0.1866(7)
O_6 O 0.9994(6) 0.7220(6) 0.1850(5)
C9_6 C 0.8779(6) 0.6892(6) 0.1007(5)
H9_6 H 0.8836 0.6571 0.1019
C8_6 C 0.8227(7) 0.6789(6) 0.0589(6)
OB_6 O 0.7804(5) 0.6203(4) 0.0191(5)
HB_6 H 0.7482 0.6180 -0.0029
N_7 N 1.0232(7) 0.8177(6) 0.2288(6)
H0_7 H 1.0077 0.8413 0.2262
C2_7 C 1.0805(7) 0.8459(8) 0.2743(7)
C3_7 C 1.1184(9) 0.8225(9) 0.2868(7)
H3_7 H 1.1031 0.7816 0.2649
C4_7 C 1.1816(9) 0.8586(11) 0.3327(8)
H4_7 H 1.2079 0.8420 0.3409
C5_7 C 1.2028(10) 0.9191(11) 0.3648(9)
H5_7 H 1.2446 0.9431 0.3941
C6_7 C 1.1664(8) 0.9450(8) 0.3560(6)
C7_7 C 1.1045(8) 0.9084(7) 0.3113(6)
C8_7 C 1.1893(8) 1.0072(8) 0.3912(7)
C9_7 C 1.1466(6) 1.0296(8) 0.3808(6)
H9_7 H 1.1598 1.0701 0.4020
C10_7 C 1.0832(7) 0.9895(7) 0.3374(7)
N11_7 N 1.0649(6) 0.9320(6) 0.3035(6)
C_7 C 1.0363(7) 1.0081(7) 0.3274(7)
OB_7 O 1.2513(6) 1.0397(8) 0.4330(6)
O_7 O 1.0524(6) 1.0629(6) 0.3495(6)
CG_7 C 1.2793(9) 1.1058(10) 0.4683(11)
HG1_7 H 1.2793 1.1159 0.5056
HG2_7 H 1.2559 1.1212 0.4480
CD_7 C 1.3490(12) 1.1319(14) 0.4764(13)
HD_7 H 1.3741 1.1172 0.4966
CE1_7 C 1.3377(13) 1.1118(14) 0.4107(10)
HE1A_7 H 1.3194 1.0690 0.3900
HE1B_7 H 1.3775 1.1306 0.4107
HE1C_7 H 1.3093 1.1239 0.3920
CE2_7 C 1.3791(14) 1.2004(11) 0.5063(13)
HE2A_7 H 1.4217 1.2176 0.5115
HE2B_7 H 1.3798 1.2143 0.5436
HE2C_7 H 1.3546 1.2121 0.4827
N_8 N 0.9744(6) 0.9674(5) 0.2953(5)
H0_8 H 0.9681 0.9311 0.2828
C2_8 C 0.9200(7) 0.9699(7) 0.2780(5)
C3_8 C 0.9191(8) 1.0239(8) 0.2897(7)
H3_8 H 0.9572 1.0597 0.3101
C4_8 C 0.8616(9) 1.0250(8) 0.2712(8)
H4_8 H 0.8608 1.0611 0.2798
C5_8 C 0.8061(8) 0.9709(7) 0.2398(7)
H5_8 H 0.7675 0.9709 0.2273
C6_8 C 0.8058(7) 0.9158(7) 0.2260(6)
C7_8 C 0.8634(7) 0.9140(7) 0.2463(5)
C8_8 C 0.7508(8) 0.8624(7) 0.1948(8)
C9_8 C 0.7530(8) 0.8076(8) 0.1812(8)
H9_8 H 0.7166 0.7704 0.1568
C10_8 C 0.8122(6) 0.8126(6) 0.2064(6)
N11_8 N 0.8659(5) 0.8640(6) 0.2383(5)
C_8 C 0.8147(6) 0.7583(6) 0.2014(6)
OB_8 O 0.6963(6) 0.8668(5) 0.1837(9)
HB_8 H 0.6654 0.8331 0.1654
O_8 O 0.7703(4) 0.7064(4) 0.1632(4)
N_9 N 0.8688(5) 0.7652(5) 0.2391(5)
H0_9 H 0.8974 0.8019 0.2629
C2_9 C 0.8857(6) 0.7251(7) 0.2462(6)
C3_9 C 0.8503(7) 0.6645(6) 0.2085(6)
H3_9 H 0.8102 0.6478 0.1780
C4_9 C 0.8774(9) 0.6295(8) 0.2183(7)
H4_9 H 0.8546 0.5886 0.1925
C5_9 C 0.9361(8) 0.6512(8) 0.2636(7)
H5_9 H 0.9515 0.6252 0.2680
C6_9 C 0.9710(7) 0.7106(8) 0.3015(7)
C7_9 C 0.9465(5) 0.7475(6) 0.2940(5)
C8_9 C 1.0311(7) 0.7349(8) 0.3483(7)
C9_9 C 1.0611(7) 0.7972(7) 0.3855(6)
H9_9 H 1.1011 0.8155 0.4168
C10_9 C 1.0334(6) 0.8329(6) 0.3775(6)
N11_9 N 0.9767(5) 0.8075(6) 0.3317(5)
C_9 C 1.0628(7) 0.8973(6) 0.4183(6)
OB_9 O 1.0544(7) 0.6964(7) 0.3518(6)
O_9 O 1.1191(5) 0.9270(5) 0.4568(5)
CG_9 C 1.1140(10) 0.7197(10) 0.4018(9)
HG1_9 H 1.1139 0.7418 0.4375
HG2_9 H 1.1492 0.7461 0.3992
CD_9 C 1.1191(14) 0.6630(15) 0.3997(15)
HD_9 H 1.1080 0.6355 0.3602
CE1_9 C 1.1863(12) 0.6829(18) 0.442(2)
HE1A_9 H 1.2150 0.7013 0.4287
HE1B_9 H 1.1894 0.6487 0.4429
HE1C_9 H 1.1971 0.7113 0.4797
CE2_9 C 1.0734(13) 0.6322(14) 0.4203(16)
HE2A_9 H 1.0307 0.6200 0.3944
HE2B_9 H 1.0846 0.6598 0.4589
HE2C_9 H 1.0765 0.5976 0.4204
N_10 N 1.0240(6) 0.9205(6) 0.4166(6)
H0_10 H 0.9847 0.8942 0.3937
C2_10 C 1.0332(6) 0.9757(6) 0.4427(5)
C3_10 C 1.0892(6) 1.0270(7) 0.4784(6)
H3_10 H 1.1265 1.0247 0.4905
C4_10 C 1.0926(8) 1.0819(7) 0.4971(6)
H4_10 H 1.1324 1.1158 0.5203
C5_10 C 1.0411(7) 1.0891(6) 0.4835(6)
H5_10 H 1.0452 1.1272 0.4990
C6_10 C 0.9820(6) 1.0394(6) 0.4464(5)
C7_10 C 0.9772(6) 0.9820(6) 0.4265(5)
C8_10 C 0.9257(8) 1.0422(7) 0.4266(6)
C9_10 C 0.8672(7) 0.9887(7) 0.3907(6)
H9_10 H 0.8291 0.9896 0.3780
C10_10 C 0.8683(6) 0.9348(7) 0.3751(5)
N11_10 N 0.9200(5) 0.9309(5) 0.3905(5)
C_10 C 0.8081(8) 0.8788(8) 0.3376(9)
OB_10 O 0.9314(6) 1.0976(6) 0.4450(6)
O_10 O 0.7575(6) 0.8777(7) 0.3213(8)
CG_10 C 0.8754(9) 1.1008(8) 0.4225(9)
HG1_10 H 0.8466 1.0831 0.4361
HG2_10 H 0.8543 1.0792 0.3803
CD_10 C 0.8941(10) 1.1665(10) 0.4434(9)
HD_10 H 0.9210 1.1877 0.4856
CE1_10 C 0.9319(9) 1.1940(8) 0.4171(9)
HE1A_10 H 0.9429 1.2356 0.4317
HE1B_10 H 0.9069 1.1734 0.3756
HE1C_10 H 0.9699 1.1906 0.4272
CE2_10 C 0.8349(9) 1.1740(11) 0.4313(11)
HE2A_10 H 0.8120 1.1562 0.4488
HE2B_10 H 0.8083 1.1545 0.3901
HE2C_10 H 0.8473 1.2159 0.4475
OT_11 O 0.8124(4) 0.8285(5) 0.3312(5)
CT_11 C 0.7554(7) 0.7702(7) 0.2966(7)
HT1_11 H 0.7665 0.7395 0.2964
HT2_11 H 0.7351 0.7635 0.2575
HT3_11 H 0.7268 0.7693 0.3131
OA_31 O 0.4958(19) 0.3589(16) -0.2250(14)
OB_31 O 0.5042(12) 0.4438(12) -0.1865(10)
N_32 N 0.4799(11) 0.3958(13) -0.2249(9)
C2_32 C 0.4245(9) 0.3785(8) -0.2701(8)
C3_32 C 0.4173(13) 0.3463(12) -0.3249(10)
H3_32 H 0.4498 0.3399 -0.3294
C4_32 C 0.3580(12) 0.3232(11) -0.3742(10)
H4_32 H 0.3535 0.3027 -0.4110
C5_32 C 0.3083(11) 0.3294(9) -0.3707(8)
H5_32 H 0.2705 0.3143 -0.4035
C6_32 C 0.3183(8) 0.3616(7) -0.3119(7)
C7_32 C 0.3752(8) 0.3856(7) -0.2636(7)
C8_32 C 0.2684(7) 0.3669(6) -0.3020(6)
C9_32 C 0.2764(6) 0.3938(6) -0.2479(6)
H9_32 H 0.2430 0.3955 -0.2411
C10_32 C 0.3366(6) 0.4190(5) -0.2021(5)
N11_32 N 0.3859(6) 0.4158(6) -0.2068(6)
C_32 C 0.3505(7) 0.4520(6) -0.1422(5)
OB_32 O 0.2139(6) 0.3423(5) -0.3502(5)
O_32 O 0.3054(4) 0.4480(3) -0.1311(4)
CG_32 C 0.1631(7) 0.3517(7) -0.3497(6)
HG1_32 H 0.1758 0.3941 -0.3351
HG2_32 H 0.1491 0.3385 -0.3247
CD_32 C 0.1088(9) 0.3154(9) -0.4127(8)
HD_32 H 0.1266 0.3210 -0.4389
CE1_32 C 0.0780(11) 0.2495(7) -0.4291(8)
HE1A_32 H 0.1093 0.2365 -0.4251
HE1B_32 H 0.0451 0.2266 -0.4687
HE1C_32 H 0.0600 0.2435 -0.4040
CE2_32 C 0.0614(10) 0.3376(10) -0.4179(10)
HE2A_32 H 0.0822 0.3795 -0.4070
HE2B_32 H 0.0434 0.3320 -0.3927
HE2C_32 H 0.0284 0.3156 -0.4574
N_33 N 0.4118(5) 0.4867(5) -0.1021(5)
H0_33 H 0.4378 0.4850 -0.1159
C2_33 C 0.4405(6) 0.5238(5) -0.0446(5)
C3_33 C 0.4125(6) 0.5261(5) -0.0087(5)
H3_33 H 0.3686 0.5038 -0.0250
C4_33 C 0.4473(6) 0.5601(5) 0.0499(6)
H4_33 H 0.4268 0.5601 0.0729
C5_33 C 0.5136(6) 0.5953(5) 0.0765(5)
H5_33 H 0.5370 0.6186 0.1167
C6_33 C 0.5430(6) 0.5946(5) 0.0417(5)
C7_33 C 0.5078(6) 0.5608(5) -0.0181(5)
C8_33 C 0.6089(6) 0.6257(4) 0.0638(5)
C9_33 C 0.6361(6) 0.6235(5) 0.0268(5)
H9_33 H 0.6799 0.6442 0.0416
C10_33 C 0.5965(7) 0.5897(6) -0.0332(6)
N11_33 N 0.5352(5) 0.5596(4) -0.0548(4)
C_33 C 0.6224(7) 0.5901(7) -0.0742(6)
OB_33 O 0.6446(4) 0.6578(4) 0.1234(4)
HB_33 H 0.6824 0.6739 0.1320
O_33 O 0.6805(5) 0.6058(5) -0.0600(5)
N_34 N 0.5816(6) 0.5708(6) -0.1289(5)
H0_34 H 0.5461 0.5694 -0.1325
C2_34 C 0.5838(7) 0.5524(7) -0.1813(6)
C3_34 C 0.6340(9) 0.5480(9) -0.1876(7)
H3_34 H 0.6706 0.5628 -0.1537
C4_34 C 0.6351(10) 0.5232(10) -0.2406(8)
H4_34 H 0.6706 0.5211 -0.2420
C5_34 C 0.5812(9) 0.5022(10) -0.2900(8)
H5_34 H 0.5794 0.4855 -0.3263
C6_34 C 0.5279(9) 0.5060(9) -0.2854(8)
C7_34 C 0.5298(7) 0.5324(7) -0.2312(7)
C8_34 C 0.4713(9) 0.4793(9) -0.3332(7)
C9_34 C 0.4207(10) 0.4856(10) -0.3233(9)
H9_34 H 0.3818 0.4687 -0.3556
C10_34 C 0.4259(9) 0.5150(9) -0.2695(8)
N11_34 N 0.4807(7) 0.5388(7) -0.2229(7)
C_34 C 0.3739(9) 0.5198(9) -0.2580(9)
OB_34 O 0.4669(8) 0.4458(8) -0.3854(6)
O_34 O 0.3184(7) 0.4938(6) -0.2984(7)
CG_34 C 0.4045(16) 0.411(2) -0.4369(13)
HG1_34 H 0.3928 0.4378 -0.4483
HG2_34 H 0.3728 0.3893 -0.4279
CD_34 C 0.407(2) 0.366(2) -0.4873(13)
HD_34 H 0.4214 0.3857 -0.5089
CE1_34 C 0.338(2) 0.313(3) -0.528(2)
HE1A_34 H 0.3369 0.2844 -0.5604
HE1B_34 H 0.3095 0.3271 -0.5411
HE1C_34 H 0.3246 0.2932 -0.5064
CE2_34 C 0.450(3) 0.343(3) -0.464(2)
HE2A_34 H 0.4524 0.3167 -0.4954
HE2B_34 H 0.4328 0.3212 -0.4458
HE2C_34 H 0.4913 0.3760 -0.4360
N_35 N 0.3860(7) 0.5513(7) -0.2039(7)
H0_35 H 0.4261 0.5694 -0.1811
C2_35 C 0.3561(8) 0.5636(7) -0.1738(8)
C3_35 C 0.2903(9) 0.5359(8) -0.1989(10)
H3_35 H 0.2649 0.5105 -0.2386
C4_35 C 0.2639(10) 0.5482(9) -0.1606(11)
H4_35 H 0.2198 0.5296 -0.1788
C5_35 C 0.2919(9) 0.5828(10) -0.1017(11)
H5_35 H 0.2697 0.5863 -0.0805
C6_35 C 0.3589(8) 0.6124(7) -0.0769(9)
C7_35 C 0.3887(8) 0.6036(6) -0.1120(8)
C8_35 C 0.3956(9) 0.6498(8) -0.0178(9)
C9_35 C 0.4610(7) 0.6791(6) 0.0051(7)
H9_35 H 0.4872 0.7048 0.0447
C10_35 C 0.4857(6) 0.6685(6) -0.0332(8)
N11_35 N 0.4518(7) 0.6307(6) -0.0899(7)
C_35 C 0.5550(7) 0.7031(6) -0.0108(8)
OB_35 O 0.3667(6) 0.6563(6) 0.0163(8)
O_35 O 0.5903(5) 0.7289(5) 0.0403(5)
CG_35 C 0.4056(8) 0.6881(10) 0.0815(8)
HG1_35 H 0.4238 0.7309 0.0949
HG2_35 H 0.4406 0.6794 0.0908
CD_35 C 0.3713(11) 0.6730(13) 0.1164(10)
HD_35 H 0.3483 0.6955 0.1211
CE1_35 C 0.3277(10) 0.6081(11) 0.0894(11)
HE1A_35 H 0.3075 0.6007 0.1127
HE1B_35 H 0.3512 0.5867 0.0869
HE1C_35 H 0.2961 0.5947 0.0511
CE2_35 C 0.4259(13) 0.6931(14) 0.1780(9)
HE2A_35 H 0.4547 0.7352 0.1963
HE2B_35 H 0.4485 0.6711 0.1728
HE2C_35 H 0.4073 0.6849 0.2022
N_36 N 0.5760(4) 0.6998(5) -0.0502(5)
H0_36 H 0.5494 0.6750 -0.0862
C2_36 C 0.6424(4) 0.7364(6) -0.0348(4)
H2A_36 H 0.6699 0.7293 -0.0076
H2B_36 H 0.6544 0.7786 -0.0167
C7_36 C 0.6490(6) 0.7189(5) -0.0906(4)
C6_36 C 0.7063(7) 0.7302(7) -0.0882(7)
H6_36 H 0.7417 0.7461 -0.0530
N11_36 N 0.5981(6) 0.6960(6) -0.1420(5)
C10_36 C 0.6025(6) 0.6841(6) -0.1918(6)
C_36 C 0.5455(8) 0.6622(11) -0.2454(8)
O_36 O 0.5386(8) 0.6348(9) -0.2950(7)
C9_36 C 0.6588(7) 0.6950(8) -0.1912(8)
H9_36 H 0.6620 0.6871 -0.2255
C8_36 C 0.7114(7) 0.7177(7) -0.1398(7)
OB_36 O 0.7653(5) 0.7228(7) -0.1446(5)
HB_36 H 0.7946 0.7365 -0.1124
N_37 N 0.4962(7) 0.6640(8) -0.2385(7)
H0_37 H 0.5044 0.6817 -0.2028
C2_37 C 0.4346(8) 0.6428(9) -0.2778(9)
C3_37 C 0.4099(10) 0.6085(10) -0.3372(9)
H3_37 H 0.4350 0.5999 -0.3535
C4_37 C 0.3465(11) 0.5879(11) -0.3710(11)
H4_37 H 0.3293 0.5645 -0.4109
C5_37 C 0.3062(11) 0.5995(11) -0.3499(10)
H5_37 H 0.2642 0.5856 -0.3751
C6_37 C 0.3301(9) 0.6321(9) -0.2905(9)
C7_37 C 0.3957(8) 0.6560(7) -0.2540(8)
C8_37 C 0.2907(8) 0.6397(8) -0.2665(9)
C9_37 C 0.3214(7) 0.6757(8) -0.2051(9)
H9_37 H 0.2973 0.6832 -0.1869
C10_37 C 0.3851(6) 0.6996(6) -0.1720(7)
N11_37 N 0.4204(6) 0.6872(6) -0.1963(7)
C_37 C 0.4157(8) 0.7364(8) -0.1085(8)
OB_37 O 0.2274(7) 0.6160(9) -0.2969(9)
O_37 O 0.3806(5) 0.7368(5) -0.0864(6)
CG_37 C 0.1880(8) 0.6192(11) -0.2690(11)
HG1_37 H 0.1865 0.6563 -0.2620
HG2_37 H 0.2088 0.6220 -0.2313
CD_37 C 0.1214(12) 0.5694(14) -0.2995(15)
HD_37 H 0.1201 0.5385 -0.2875
CE1_37 C 0.0962(13) 0.542(2) -0.3654(13)
HE1A_37 H 0.0533 0.5096 -0.3843
HE1B_37 H 0.1223 0.5261 -0.3760
HE1C_37 H 0.0970 0.5717 -0.3772
CE2_37 C 0.0784(11) 0.5942(14) -0.2830(13)
HE2A_37 H 0.0355 0.5622 -0.3028
HE2B_37 H 0.0799 0.6247 -0.2944
HE2C_37 H 0.0933 0.6110 -0.2418
N_38 N 0.4794(6) 0.7706(6) -0.0784(7)
H0_38 H 0.4962 0.7663 -0.1014
C2_38 C 0.5239(6) 0.8092(6) -0.0238(7)
C3_38 C 0.5067(8) 0.8181(7) 0.0192(8)
H3_38 H 0.4645 0.7974 0.0106
C4_38 C 0.5534(8) 0.8591(8) 0.0767(9)
H4_38 H 0.5421 0.8673 0.1064
C5_38 C 0.6148(8) 0.8866(8) 0.0887(9)
H5_38 H 0.6457 0.9115 0.1273
C6_38 C 0.6336(7) 0.8786(7) 0.0441(8)
C7_38 C 0.5861(6) 0.8402(6) -0.0124(7)
C8_38 C 0.6971(8) 0.9094(9) 0.0550(9)
C9_38 C 0.7079(7) 0.8979(8) 0.0064(7)
H9_38 H 0.7492 0.9161 0.0117
C10_38 C 0.6585(6) 0.8603(6) -0.0489(7)
N11_38 N 0.5986(5) 0.8308(5) -0.0583(6)
C_38 C 0.6685(7) 0.8527(7) -0.0993(7)
OB_38 O 0.7419(6) 0.9480(10) 0.1104(8)
HB_38 H 0.7769 0.9615 0.1116
O_38 O 0.7196(6) 0.8595(8) -0.0985(7)
N_39 N 0.6173(6) 0.8298(7) -0.1503(6)
H0_39 H 0.5826 0.8218 -0.1477
C2_39 C 0.6095(8) 0.8171(8) -0.2041(7)
C3_39 C 0.6551(8) 0.8169(9) -0.2206(9)
H3_39 H 0.6959 0.8282 -0.1944
C4_39 C 0.6360(11) 0.7983(9) -0.2803(10)
H4_39 H 0.6668 0.7998 -0.2925
C5_39 C 0.5766(11) 0.7784(11) -0.3217(11)
H5_39 H 0.5672 0.7652 -0.3606
C6_39 C 0.5290(10) 0.7783(9) -0.3037(9)
C7_39 C 0.5466(8) 0.7984(8) -0.2458(8)
C8_39 C 0.4658(11) 0.7575(10) -0.3442(10)
C9_39 C 0.4233(10) 0.7619(10) -0.3245(8)
H9_39 H 0.3817 0.7492 -0.3499
C10_39 C 0.4453(8) 0.7865(8) -0.2638(8)
N11_39 N 0.5039(7) 0.8005(7) -0.2280(7)
C_39 C 0.4033(9) 0.7946(9) -0.2418(8)
OB_39 O 0.4527(10) 0.7366(12) -0.4003(9)
O_39 O 0.3455(6) 0.7712(7) -0.2735(6)
CG_39 C 0.3890(12) 0.7222(17) -0.4408(9)
HG1_39 H 0.3846 0.7578 -0.4346
HG2_39 H 0.3555 0.6937 -0.4382
CD_39 C 0.3906(14) 0.6944(16) -0.4985(11)
HD_39 H 0.4056 0.6653 -0.4981
CE1_39 C 0.3261(13) 0.6624(16) -0.5491(10)
HE1A_39 H 0.2979 0.6309 -0.5456
HE1B_39 H 0.3285 0.6456 -0.5845
HE1C_39 H 0.3104 0.6902 -0.5498
CE2_39 C 0.4385(11) 0.7447(14) -0.5020(8)
HE2A_39 H 0.4791 0.7642 -0.4686
HE2B_39 H 0.4242 0.7734 -0.5029
HE2C_39 H 0.4421 0.7280 -0.5367
N_40 N 0.4282(6) 0.8296(6) -0.1861(7)
H0_40 H 0.4690 0.8481 -0.1695
C2_40 C 0.4056(10) 0.8435(7) -0.1487(8)
C3_40 C 0.3422(10) 0.8188(8) -0.1653(10)
H3_40 H 0.3121 0.7931 -0.2040
C4_40 C 0.3241(11) 0.8337(9) -0.1210(11)
H4_40 H 0.2814 0.8187 -0.1304
C5_40 C 0.3710(10) 0.8712(8) -0.0625(10)
H5_40 H 0.3583 0.8798 -0.0338
C6_40 C 0.4344(10) 0.8954(7) -0.0466(9)
C7_40 C 0.4540(9) 0.8843(7) -0.0893(8)
C8_40 C 0.4837(9) 0.9365(7) 0.0118(9)
C9_40 C 0.5439(9) 0.9594(7) 0.0187(9)
H9_40 H 0.5767 0.9848 0.0565
C10_40 C 0.5609(9) 0.9478(8) -0.0268(10)
N11_40 N 0.5156(8) 0.9091(7) -0.0804(8)
C_40 C 0.6200(9) 0.9820(9) -0.0157(10)
OB_40 O 0.4622(7) 0.9451(6) 0.0503(8)
O_40 O 0.6673(9) 1.0173(9) 0.0266(9)
CG_40 C 0.5105(10) 0.9817(10) 0.1098(9)
HG1_40 H 0.5306 1.0234 0.1185
HG2_40 H 0.5426 0.9692 0.1165
CD_40 C 0.4789(13) 0.9744(12) 0.1493(12)
HD_40 H 0.5122 0.9920 0.1891
CE1_40 C 0.4405(16) 1.0067(12) 0.1493(16)
HE1A_40 H 0.4676 1.0484 0.1630
HE1B_40 H 0.4217 1.0027 0.1744
HE1C_40 H 0.4076 0.9896 0.1105
CE2_40 C 0.4381(12) 0.9085(10) 0.1276(14)
HE2A_40 H 0.4637 0.8891 0.1278
HE2B_40 H 0.4051 0.8909 0.0887
HE2C_40 H 0.4194 0.9035 0.1525
OT_41 O 0.6298(6) 0.9582(7) -0.0683(7)
CT_41 C 0.6948(8) 0.9993(9) -0.0504(11)
HT1_41 H 0.7044 0.9874 -0.0821
HT2_41 H 0.7228 0.9987 -0.0180
HT3_41 H 0.7004 1.0391 -0.0391
OA_51 O 0.5150(13) 0.6570(10) 0.2130(9)
OB_51 O 0.4859(5) 0.5639(6) 0.1814(5)
N_52 N 0.5214(10) 0.6153(11) 0.2210(8)
C2_52 C 0.5711(9) 0.6303(8) 0.2677(8)
C3_52 C 0.5811(11) 0.6588(12) 0.3244(8)
H3_52 H 0.5504 0.6668 0.3316
C4_52 C 0.6386(11) 0.6756(12) 0.3713(9)
H4_52 H 0.6423 0.6922 0.4084
C5_52 C 0.6889(10) 0.6698(10) 0.3675(8)
H5_52 H 0.7261 0.6825 0.3997
C6_52 C 0.6792(7) 0.6429(7) 0.3104(7)
C7_52 C 0.6230(7) 0.6223(6) 0.2627(6)
C8_52 C 0.7285(7) 0.6357(7) 0.3005(6)
C9_52 C 0.7205(8) 0.6052(7) 0.2451(6)
H9_52 H 0.7529 0.6000 0.2391
C10_52 C 0.6604(7) 0.5821(5) 0.1981(6)
N11_52 N 0.6149(7) 0.5909(6) 0.2059(5)
C_52 C 0.6455(7) 0.5485(6) 0.1377(6)
OB_52 O 0.7832(5) 0.6629(6) 0.3519(5)
O_52 O 0.6900(5) 0.5525(4) 0.1249(4)
CG_52 C 0.8328(6) 0.6508(7) 0.3439(5)
HG1_52 H 0.8451 0.6662 0.3194
HG2_52 H 0.8183 0.6080 0.3261
CD_52 C 0.8899(8) 0.6837(8) 0.4063(7)
HD_52 H 0.8745 0.6716 0.4315
CE1_52 C 0.9393(8) 0.6649(8) 0.4035(9)
HE1A_52 H 0.9208 0.6223 0.3887
HE1B_52 H 0.9742 0.6848 0.4417
HE1C_52 H 0.9541 0.6758 0.3782
CE2_52 C 0.9146(6) 0.7493(6) 0.4291(6)
HE2A_52 H 0.8812 0.7586 0.4298
HE2B_52 H 0.9294 0.7616 0.4045
HE2C_52 H 0.9490 0.7701 0.4678
N_53 N 0.5861(5) 0.5086(4) 0.0998(4)
H0_53 H 0.5615 0.5033 0.1156
C2_53 C 0.5555(5) 0.4742(4) 0.0419(5)
C3_53 C 0.5833(6) 0.4710(5) 0.0055(6)
H3_53 H 0.6272 0.4918 0.0208
C4_53 C 0.5450(6) 0.4366(5) -0.0540(6)
H4_53 H 0.5641 0.4351 -0.0782
C5_53 C 0.4790(6) 0.4039(6) -0.0791(6)
H5_53 H 0.4548 0.3813 -0.1193
C6_53 C 0.4498(5) 0.4051(4) -0.0443(5)
C7_53 C 0.4873(5) 0.4389(4) 0.0164(5)
C8_53 C 0.3836(6) 0.3735(5) -0.0674(5)
C9_53 C 0.3573(6) 0.3750(5) -0.0305(5)
H9_53 H 0.3135 0.3547 -0.0450
C10_53 C 0.3977(5) 0.4078(4) 0.0298(5)
N11_53 N 0.4611(5) 0.4401(4) 0.0523(5)
C_53 C 0.3735(6) 0.4070(5) 0.0706(5)
OB_53 O 0.3499(4) 0.3412(4) -0.1255(4)
HB_53 H 0.3120 0.3244 -0.1347
O_53 O 0.3161(4) 0.3864(4) 0.0570(4)
N_54 N 0.4172(5) 0.4301(5) 0.1268(4)
H0_54 H 0.4556 0.4428 0.1321
C2_54 C 0.4118(8) 0.4368(6) 0.1757(6)
C3_54 C 0.3586(9) 0.4295(7) 0.1819(8)
H3_54 H 0.3206 0.4170 0.1506
C4_54 C 0.3631(10) 0.4415(8) 0.2372(8)
H4_54 H 0.3268 0.4365 0.2416
C5_54 C 0.4176(10) 0.4600(10) 0.2855(9)
H5_54 H 0.4177 0.4664 0.3210
C6_54 C 0.4726(9) 0.4691(8) 0.2802(7)
C7_54 C 0.4676(8) 0.4557(7) 0.2232(7)
C8_54 C 0.5300(11) 0.4892(10) 0.3265(9)
C9_54 C 0.5839(10) 0.4996(9) 0.3204(7)
H9_54 H 0.6236 0.5178 0.3521
C10_54 C 0.5751(8) 0.4811(7) 0.2638(7)
N11_54 N 0.5219(7) 0.4622(6) 0.2188(6)
C_54 C 0.6295(9) 0.4824(9) 0.2560(8)
OB_54 O 0.5341(10) 0.5005(10) 0.3782(7)
O_54 O 0.6846(6) 0.5132(7) 0.2975(6)
CG_54 C 0.5932(13) 0.5335(17) 0.4308(10)
HG1_54 H 0.6144 0.5756 0.4409
HG2_54 H 0.6215 0.5171 0.4273
CD_54 C 0.5713(19) 0.5247(19) 0.4763(13)
HD_54 H 0.5585 0.5541 0.4921
CE1_54 C 0.6272(19) 0.5293(18) 0.5243(11)
HE1A_54 H 0.6160 0.5251 0.5538
HE1B_54 H 0.6640 0.5676 0.5413
HE1C_54 H 0.6364 0.4979 0.5077
CE2_54 C 0.5160(19) 0.459(2) 0.4446(15)
HE2A_54 H 0.4808 0.4549 0.4139
HE2B_54 H 0.5031 0.4509 0.4719
HE2C_54 H 0.5299 0.4320 0.4286
N_55 N 0.6166(7) 0.4474(6) 0.2021(6)
H0_55 H 0.5764 0.4248 0.1799
C2_55 C 0.6488(8) 0.4384(6) 0.1742(8)
C3_55 C 0.7162(8) 0.4674(7) 0.2047(9)
H3_55 H 0.7390 0.4917 0.2448
C4_55 C 0.7459(9) 0.4565(8) 0.1696(10)
H4_55 H 0.7899 0.4736 0.1877
C5_55 C 0.7131(8) 0.4218(8) 0.1095(10)
H5_55 H 0.7348 0.4178 0.0878
C6_55 C 0.6455(7) 0.3923(6) 0.0819(8)
C7_55 C 0.6151(8) 0.4009(7) 0.1163(8)
C8_55 C 0.6087(7) 0.3537(6) 0.0217(8)
C9_55 C 0.5441(8) 0.3279(7) 0.0023(8)
H9_55 H 0.5186 0.3045 -0.0377
C10_55 C 0.5145(7) 0.3328(6) 0.0343(8)
N11_55 N 0.5498(6) 0.3679(5) 0.0902(6)
C_55 C 0.4460(7) 0.2991(7) 0.0108(8)
OB_55 O 0.6391(8) 0.3463(7) -0.0096(9)
O_55 O 0.4079(5) 0.2660(4) -0.0430(5)
CG_55 C 0.6049(15) 0.3004(13) -0.0716(11)
HG1_55 H 0.5604 0.2786 -0.0821
HG2_55 H 0.6210 0.2721 -0.0756
CD_55 C 0.610(2) 0.3228(14) -0.1136(12)
HD_55 H 0.5720 0.3279 -0.1262
CE1_55 C 0.663(2) 0.3824(12) -0.0910(16)
HE1A_55 H 0.6600 0.3925 -0.1219
HE1B_55 H 0.7022 0.3821 -0.0751
HE1C_55 H 0.6612 0.4117 -0.0611
CE2_55 C 0.6005(12) 0.2762(13) -0.1688(10)
HE2A_55 H 0.6022 0.2922 -0.1953
HE2B_55 H 0.5600 0.2411 -0.1866
HE2C_55 H 0.6335 0.2656 -0.1597
N_56 N 0.4225(4) 0.2999(5) 0.0476(5)
H0_56 H 0.4495 0.3193 0.0839
C2_56 C 0.3553(4) 0.2712(5) 0.0331(5)
H2A_56 H 0.3346 0.2289 0.0056
H2B_56 H 0.3343 0.2898 0.0157
C7_56 C 0.3515(8) 0.2788(6) 0.0895(5)
C6_56 C 0.2923(8) 0.2673(8) 0.0857(8)
H6_56 H 0.2582 0.2546 0.0507
N11_56 N 0.4022(7) 0.2968(6) 0.1366(6)
C10_56 C 0.3962(8) 0.3058(8) 0.1852(8)
C_56 C 0.4533(9) 0.3321(9) 0.2386(9)
O_56 O 0.4550(8) 0.3428(9) 0.2858(7)
C9_56 C 0.3393(9) 0.2947(9) 0.1853(9)
H9_56 H 0.3368 0.3003 0.2197
C8_56 C 0.2854(9) 0.2753(8) 0.1356(9)
OB_56 O 0.2295(7) 0.2672(8) 0.1379(8)
HB_56 H 0.2018 0.2556 0.1054
N_57 N 0.5058(7) 0.3341(8) 0.2325(7)
H0_57 H 0.4999 0.3190 0.1972
C2_57 C 0.5639(9) 0.3559(9) 0.2730(9)
C3_57 C 0.5872(13) 0.3840(11) 0.3318(10)
H3_57 H 0.5594 0.3865 0.3470
C4_57 C 0.6513(12) 0.4091(11) 0.3702(11)
H4_57 H 0.6663 0.4296 0.4101
C5_57 C 0.6923(12) 0.4026(10) 0.3474(10)
H5_57 H 0.7349 0.4181 0.3723
C6_57 C 0.6698(9) 0.3733(8) 0.2876(9)
C7_57 C 0.6056(9) 0.3482(8) 0.2505(9)
C8_57 C 0.7091(8) 0.3650(8) 0.2634(9)
C9_57 C 0.6848(7) 0.3305(7) 0.2023(8)
H9_57 H 0.7116 0.3260 0.1864
C10_57 C 0.6193(8) 0.3034(6) 0.1671(7)
N11_57 N 0.5827(8) 0.3144(7) 0.1924(8)
C_57 C 0.5853(7) 0.2618(7) 0.1059(8)
OB_57 O 0.7703(7) 0.3939(7) 0.3062(7)
O_57 O 0.6124(5) 0.2574(5) 0.0747(6)
CG_57 C 0.8167(9) 0.3903(11) 0.2882(10)
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HG2_57 H 0.7970 0.3521 0.2537
CD_57 C 0.8734(14) 0.396(2) 0.3337(15)
HD_57 H 0.8626 0.3552 0.3268
CE1_57 C 0.9319(13) 0.418(3) 0.3262(19)
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HE1B_57 H 0.9636 0.4134 0.3509
HE1C_57 H 0.9478 0.4602 0.3366
CE2_57 C 0.8844(17) 0.429(3) 0.3942(11)
HE2A_57 H 0.8452 0.4129 0.3960
HE2B_57 H 0.8997 0.4708 0.4054
HE2C_57 H 0.9152 0.4241 0.4202
N_58 N 0.5232(6) 0.2276(5) 0.0802(6)
H0_58 H 0.5084 0.2304 0.1047
C2_58 C 0.4781(7) 0.1902(6) 0.0261(7)
C3_58 C 0.4905(7) 0.1786(6) -0.0200(7)
H3_58 H 0.5322 0.1956 -0.0140
C4_58 C 0.4413(8) 0.1416(7) -0.0756(8)
H4_58 H 0.4506 0.1343 -0.1066
C5_58 C 0.3761(8) 0.1139(7) -0.0877(8)
H5_58 H 0.3430 0.0891 -0.1254
C6_58 C 0.3658(7) 0.1265(6) -0.0397(8)
C7_58 C 0.4152(7) 0.1618(6) 0.0159(8)
C8_58 C 0.3039(7) 0.1034(7) -0.0488(7)
C9_58 C 0.2900(7) 0.1115(7) -0.0023(7)
H9_58 H 0.2486 0.0951 -0.0076
C10_58 C 0.3422(7) 0.1457(6) 0.0524(6)
N11_58 N 0.4027(6) 0.1705(6) 0.0608(7)
C_58 C 0.3347(8) 0.1519(9) 0.1031(7)
OB_58 O 0.2543(6) 0.0771(6) -0.1019(5)
HB_58 H 0.2212 0.0663 -0.0995
O_58 O 0.2823(5) 0.1419(6) 0.1003(5)
N_59 N 0.3858(6) 0.1743(7) 0.1538(6)
H0_59 H 0.4198 0.1778 0.1510
C2_59 C 0.3929(8) 0.1922(7) 0.2087(7)
C3_59 C 0.3535(10) 0.2001(10) 0.2304(10)
H3_59 H 0.3115 0.1851 0.2042
C4_59 C 0.3718(12) 0.2299(11) 0.2904(11)
H4_59 H 0.3422 0.2354 0.3016
C5_59 C 0.4311(11) 0.2506(11) 0.3323(10)
H5_59 H 0.4433 0.2701 0.3718
C6_59 C 0.4725(10) 0.2402(9) 0.3108(9)
C7_59 C 0.4554(8) 0.2136(8) 0.2523(8)
C8_59 C 0.5350(10) 0.2619(9) 0.3517(9)
C9_59 C 0.5751(9) 0.2526(9) 0.3313(9)
H9_59 H 0.6164 0.2655 0.3576
C10_59 C 0.5559(8) 0.2240(7) 0.2715(8)
N11_59 N 0.4971(7) 0.2069(8) 0.2340(7)
C_59 C 0.5989(9) 0.2162(10) 0.2491(9)
OB_59 O 0.5451(10) 0.2870(12) 0.4080(8)
O_59 O 0.6555(7) 0.2445(8) 0.2841(8)
CG_59 C 0.6060(14) 0.3037(15) 0.4531(10)
HG1_59 H 0.6400 0.3234 0.4453
HG2_59 H 0.6069 0.2684 0.4544
CD_59 C 0.6150(18) 0.3482(15) 0.5134(13)
HD_59 H 0.6597 0.3760 0.5418
CE1_59 C 0.577(3) 0.3816(19) 0.495(2)
HE1A_59 H 0.5983 0.4056 0.4804
HE1B_59 H 0.5765 0.4069 0.5284
HE1C_59 H 0.5347 0.3524 0.4654
CE2_59 C 0.580(2) 0.311(2) 0.5354(17)
HE2A_59 H 0.5842 0.3369 0.5717
HE2B_59 H 0.5965 0.2850 0.5408
HE2C_59 H 0.5354 0.2871 0.5075
N_60 N 0.5762(8) 0.1816(7) 0.1939(8)
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C3_60 C 0.6582(9) 0.1906(9) 0.1663(11)
H3_60 H 0.6910 0.2179 0.2038
C4_60 C 0.6693(10) 0.1701(10) 0.1167(11)
H4_60 H 0.7114 0.1875 0.1241
C5_60 C 0.6255(10) 0.1283(9) 0.0601(10)
H5_60 H 0.6366 0.1168 0.0306
C6_60 C 0.5630(9) 0.1047(8) 0.0510(9)
C7_60 C 0.5469(9) 0.1221(8) 0.0957(9)
C8_60 C 0.5127(11) 0.0620(9) -0.0073(10)
C9_60 C 0.4484(10) 0.0368(9) -0.0167(10)
H9_60 H 0.4150 0.0090 -0.0537
C10_60 C 0.4373(9) 0.0543(8) 0.0298(10)
N11_60 N 0.4850(8) 0.0987(8) 0.0847(8)
C_60 C 0.3761(9) 0.0307(10) 0.0248(11)
OB_60 O 0.5300(10) 0.0517(9) -0.0474(10)
O_60 O 0.3337(8) -0.0020(7) -0.0233(8)
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HG2_60 H 0.4686 -0.0300 -0.1153
CD_60 C 0.5098(16) 0.0145(16) -0.1517(14)
HD_60 H 0.5109 0.0498 -0.1555
CE1_60 C 0.5763(13) 0.024(2) -0.1317(18)
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HE1B_60 H 0.5782 -0.0082 -0.1252
HE1C_60 H 0.6043 0.0614 -0.0962
CE2_60 C 0.4648(16) -0.0397(14) -0.2127(10)
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HE2B_60 H 0.4662 -0.0748 -0.2122
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OT_61 O 0.3679(7) 0.0366(7) 0.0646(8)
CT_61 C 0.3085(10) 0.0118(12) 0.0667(11)
HT1_61 H 0.3167 0.0257 0.1065
HT2_61 H 0.2886 -0.0312 0.0472
HT3_61 H 0.2810 0.0244 0.0479
OA_71 O -0.0527(10) 0.2374(9) 0.0299(9)
OB_71 O -0.0752(12) 0.1502(10) 0.0163(10)
N_72 N -0.0917(9) 0.1819(10) 0.0020(8)
C2_72 C -0.1473(10) 0.1577(10) -0.0424(9)
C3_72 C -0.1734(11) 0.1953(11) -0.0439(10)
H3_72 H -0.1505 0.2348 -0.0142
C4_72 C -0.2332(12) 0.1764(13) -0.0886(11)
H4_72 H -0.2480 0.2037 -0.0884
C5_72 C -0.2707(10) 0.1168(10) -0.1332(10)
H5_72 H -0.3110 0.1026 -0.1624
C6_72 C -0.2423(10) 0.0809(10) -0.1300(9)
C7_72 C -0.1831(9) 0.0992(9) -0.0879(9)
C8_72 C -0.2773(8) 0.0209(9) -0.1741(8)
C9_72 C -0.2511(9) -0.0163(9) -0.1732(8)
H9_72 H -0.2753 -0.0565 -0.2013
C10_72 C -0.1908(9) 0.0035(9) -0.1326(8)
N11_72 N -0.1576(9) 0.0618(9) -0.0911(8)
C_72 C -0.1607(8) -0.0342(9) -0.1332(9)
OB_72 O -0.3329(8) 0.0047(8) -0.2152(8)
O_72 O -0.1923(7) -0.0876(8) -0.1648(7)
CG_72 C -0.3631(8) -0.0513(9) -0.2653(7)
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CD_72 C -0.4201(13) -0.0502(13) -0.3090(12)
HD_72 H -0.4397 -0.0324 -0.2882
CE1_72 C -0.4672(11) -0.1109(12) -0.3559(12)
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N_73 N -0.0980(7) -0.0070(7) -0.1052(8)
H_73 H -0.0817 0.0309 -0.0936
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C3_73 C -0.0662(8) -0.0823(7) -0.1055(7)
H3_73 H -0.1077 -0.1135 -0.1296
C4_73 C -0.0165(8) -0.0936(8) -0.0843(7)
H4_73 H -0.0256 -0.1333 -0.0959
C5_73 C 0.0463(8) -0.0485(8) -0.0465(7)
H5_73 H 0.0776 -0.0575 -0.0305
C6_73 C 0.0601(7) 0.0095(7) -0.0336(6)
C7_73 C 0.0107(7) 0.0217(7) -0.0564(6)
C8_73 C 0.1204(8) 0.0582(8) 0.0007(7)
C9_73 C 0.1316(8) 0.1159(8) 0.0123(8)
H9_73 H 0.1726 0.1481 0.0357
C10_73 C 0.0812(7) 0.1254(6) -0.0109(6)
N11_73 N 0.0215(6) 0.0792(6) -0.0449(5)
C_73 C 0.0905(7) 0.1848(7) 0.0004(7)
OB_73 O 0.1653(6) 0.0441(6) 0.0237(7)
HB_73 H 0.2001 0.0744 0.0431
O_73 O 0.1422(6) 0.2326(6) 0.0375(5)
N_74 N 0.0463(6) 0.1914(7) -0.0337(6)
H_74 H 0.0173 0.1574 -0.0633
C2_74 C 0.0334(9) 0.2350(8) -0.0357(8)
C3_74 C 0.0718(10) 0.2976(9) 0.0014(8)
H3_74 H 0.1116 0.3121 0.0314
C4_74 C 0.0523(10) 0.3363(9) -0.0054(9)
H4_74 H 0.0796 0.3770 0.0197
C5_74 C -0.0092(11) 0.3180(10) -0.0500(10)
H5_74 H -0.0230 0.3454 -0.0526
C6_74 C -0.0453(9) 0.2589(9) -0.0873(9)
C7_74 C -0.0251(8) 0.2172(9) -0.0822(8)
C8_74 C -0.1052(10) 0.2357(10) -0.1352(9)
C9_74 C -0.1422(10) 0.1757(10) -0.1761(10)
H9_74 H -0.1816 0.1618 -0.2063
C10_74 C -0.1181(9) 0.1356(9) -0.1708(9)
N11_74 N -0.0618(7) 0.1593(7) -0.1251(7)
C_74 C -0.1507(10) 0.0748(9) -0.2126(9)
OB_74 O -0.1218(9) 0.2788(8) -0.1343(9)
O_74 O -0.2077(7) 0.0532(8) -0.2513(7)
CG_74 C -0.1825(15) 0.2599(15) -0.1802(15)
HG1_74 H -0.2158 0.2307 -0.1781
HG2_74 H -0.1839 0.2408 -0.2175
CD_74 C -0.1942(17) 0.3138(17) -0.1752(16)
HD_74 H -0.1632 0.3423 -0.1806
CE1_74 C -0.2616(13) 0.2913(16) -0.2198(12)
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HE1C_74 H -0.2677 0.2691 -0.2581
CE2_74 C -0.188(2) 0.344(2) -0.1132(12)
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H_75 H -0.0851 0.0594 -0.1907
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C3_75 C -0.2030(10) -0.0626(10) -0.2893(8)
H3_75 H -0.2365 -0.0548 -0.3015
C4_75 C -0.2099(11) -0.1208(11) -0.3113(9)
H4_75 H -0.2509 -0.1516 -0.3385
C5_75 C -0.1660(10) -0.1376(10) -0.2987(9)
H5_75 H -0.1760 -0.1777 -0.3156
C6_75 C -0.1027(9) -0.0908(8) -0.2576(8)
C7_75 C -0.0909(8) -0.0309(8) -0.2329(7)
C8_75 C -0.0536(9) -0.1038(8) -0.2416(7)
C9_75 C 0.0051(8) -0.0537(6) -0.2023(7)
H9_75 H 0.0394 -0.0603 -0.1894
C10_75 C 0.0170(8) 0.0032(6) -0.1814(6)
N11_75 N -0.0316(7) 0.0180(6) -0.1946(6)
C_75 C 0.0806(8) 0.0538(6) -0.1473(8)
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O_75 O 0.1288(6) 0.0503(5) -0.1238(5)
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HD_75 H -0.0439 -0.2648 -0.2878
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N_76 N 0.0865(5) 0.1082(4) -0.1373(5)
H_76 H 0.0528 0.1106 -0.1518
C2_76 C 0.1477(5) 0.1635(4) -0.1027(5)
H2A_76 H 0.1760 0.1601 -0.1192
H2B_76 H 0.1671 0.1698 -0.0633
C7_76 C 0.1378(6) 0.2167(5) -0.1021(5)
C6_76 C 0.1830(7) 0.2745(6) -0.0602(6)
H6_76 H 0.2192 0.2810 -0.0309
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C_76 C 0.0151(7) 0.2390(8) -0.1886(7)
O_76 O 0.0006(6) 0.2786(5) -0.1876(5)
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H9_76 H 0.1125 0.3420 -0.1088
C8_76 C 0.1758(6) 0.3233(7) -0.0605(6)
OB_76 O 0.2182(6) 0.3814(5) -0.0238(5)
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C3_77 C -0.1136(8) 0.1815(9) -0.2872(8)
H3_77 H -0.0967 0.2224 -0.2639
C4_77 C -0.1765(9) 0.1477(10) -0.3324(8)
H4_77 H -0.2001 0.1669 -0.3394
C5_77 C -0.2038(10) 0.0863(10) -0.3669(9)
H5_77 H -0.2458 0.0639 -0.3957
C6_77 C -0.1663(8) 0.0593(9) -0.3571(7)
C7_77 C -0.1029(8) 0.0938(8) -0.3141(7)
C8_77 C -0.1919(8) -0.0013(9) -0.3888(7)
C9_77 C -0.1524(6) -0.0266(8) -0.3811(6)
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C3_78 C 0.0715(8) -0.0285(7) -0.2938(6)
H3_78 H 0.0332 -0.0641 -0.3140
C4_78 C 0.1279(7) -0.0286(7) -0.2758(5)
H4_78 H 0.1262 -0.0657 -0.2847
C5_78 C 0.1871(9) 0.0209(7) -0.2457(9)
H5_78 H 0.2235 0.0170 -0.2339
C6_78 C 0.1919(8) 0.0788(7) -0.2330(7)
C7_78 C 0.1331(7) 0.0785(7) -0.2505(6)
C8_78 C 0.2483(7) 0.1312(7) -0.2066(7)
C9_78 C 0.2442(7) 0.1829(7) -0.1936(6)
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C10_78 C 0.1869(6) 0.1834(6) -0.2132(5)
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H_79 H 0.1025 0.1974 -0.2702
C2_79 C 0.1097(6) 0.2723(6) -0.2506(6)
C3_79 C 0.1417(8) 0.3330(7) -0.2129(7)
H3_79 H 0.1804 0.3495 -0.1806
C4_79 C 0.1177(7) 0.3693(6) -0.2222(7)
H4_79 H 0.1411 0.4104 -0.1971
C5_79 C 0.0590(8) 0.3459(8) -0.2686(7)
H5_79 H 0.0427 0.3712 -0.2734
C6_79 C 0.0248(7) 0.2859(7) -0.3074(6)
C7_79 C 0.0510(7) 0.2488(7) -0.3001(6)
C8_79 C -0.0361(8) 0.2602(9) -0.3545(7)
C9_79 C -0.0663(8) 0.2003(8) -0.3938(7)
H9_79 H -0.1060 0.1821 -0.4255
C10_79 C -0.0344(6) 0.1678(6) -0.3841(6)
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C_79 C -0.0636(7) 0.1032(7) -0.4243(6)
OB_79 O -0.0573(6) 0.2972(6) -0.3595(6)
O_79 O -0.1199(4) 0.0770(5) -0.4597(4)
CG_79 C -0.1133(8) 0.2762(9) -0.4076(10)
HG1_79 H -0.1472 0.2436 -0.4095
HG2_79 H -0.1091 0.2608 -0.4426
CD_79 C -0.1305(10) 0.3266(11) -0.4047(12)
HD_79 H -0.1321 0.3441 -0.3682
CE1_79 C -0.1948(9) 0.2999(11) -0.4559(12)
HE1A_79 H -0.2262 0.2698 -0.4536
HE1B_79 H -0.1931 0.2822 -0.4915
HE1C_79 H -0.2057 0.3310 -0.4550
CE2_79 C -0.0796(11) 0.3754(10) -0.4080(14)
HE2A_79 H -0.0391 0.3924 -0.3754
HE2B_79 H -0.0907 0.4064 -0.4073
HE2C_79 H -0.0776 0.3578 -0.4434
N_80 N -0.0281(5) 0.0774(6) -0.4168(5)
H_80 H 0.0103 0.1024 -0.3899
C2_80 C -0.0378(7) 0.0215(7) -0.4411(6)
C3_80 C -0.0948(7) -0.0287(7) -0.4803(6)
H3_80 H -0.1317 -0.0259 -0.4934
C4_80 C -0.0969(7) -0.0859(7) -0.5012(5)
H4_80 H -0.1362 -0.1199 -0.5272
C5_80 C -0.0447(7) -0.0934(8) -0.4851(6)
H5_80 H -0.0479 -0.1311 -0.5001
C6_80 C 0.0144(6) -0.0413(7) -0.4448(6)
C7_80 C 0.0184(6) 0.0149(7) -0.4236(6)
C8_80 C 0.0714(7) -0.0466(8) -0.4303(6)
C9_80 C 0.1283(7) 0.0062(8) -0.3966(7)
H9_80 H 0.1667 0.0058 -0.3853
C10_80 C 0.1265(7) 0.0610(8) -0.3796(6)
N11_80 N 0.0740(6) 0.0660(6) -0.3913(5)
C_80 C 0.1851(8) 0.1150(9) -0.3476(8)
OB_80 O 0.0663(5) -0.1005(6) -0.4488(4)
O_80 O 0.2383(7) 0.1203(8) -0.3396(8)
CG_80 C 0.1242(7) -0.1062(7) -0.4340(8)
HG1_80 H 0.1542 -0.0800 -0.3932
HG2_80 H 0.1444 -0.0971 -0.4572
CD_80 C 0.0998(10) -0.1708(10) -0.4483(9)
HD_80 H 0.0728 -0.1954 -0.4904
CE1_80 C 0.1530(9) -0.1862(8) -0.4315(9)
HE1A_80 H 0.1352 -0.2278 -0.4410
HE1B_80 H 0.1808 -0.1619 -0.3904
HE1C_80 H 0.1765 -0.1786 -0.4523
CE2_80 C 0.0588(8) -0.1867(9) -0.4185(8)
HE2A_80 H 0.0438 -0.2280 -0.4275
HE2B_80 H 0.0232 -0.1802 -0.4322
HE2C_80 H 0.0837 -0.1616 -0.3772
OT_81 O 0.1834(5) 0.1650(6) -0.3333(5)
CT_81 C 0.2410(6) 0.2158(7) -0.3148(7)
HT1_81 H 0.2356 0.2507 -0.3052
HT2_81 H 0.2529 0.2099 -0.3454
HT3_81 H 0.2737 0.2213 -0.2811

#END
