
#######################################################################
#
#                 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_bo112_squeezed
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3'
_symmetry_Int_Tables_number      143
_space_group_name_Hall           'P 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
_cell_length_a                   29.331(4)
_cell_length_b                   29.331(4)
_cell_length_c                   59.183(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     44094.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C10_1 C 0.7102(7) 0.1420(5) 0.6524(3)
H10A_1 H 0.7449 0.1465 0.6537
H10B_1 H 0.6922 0.1302 0.6666
H10C_1 H 0.6909 0.1164 0.6409
C_1 C 0.7141(6) 0.1899(5) 0.6466(3)
O_1 O 0.6711(5) 0.1873(5) 0.6446(2)
N_2 N 0.7598(5) 0.2346(4) 0.6430(2)
H0_2 H 0.7887 0.2342 0.6449
C2_2 C 0.7627(5) 0.2832(4) 0.6359(3)
H2A_2 H 0.7439 0.2774 0.6218
H2B_2 H 0.7453 0.2934 0.6471
C7_2 C 0.8146(4) 0.3246(4) 0.6331(2)
C6_2 C 0.8268(5) 0.3765(4) 0.6370(2)
H6_2 H 0.8006 0.3835 0.6415
N11_2 N 0.8529(4) 0.3151(4) 0.62662(17)
C10_2 C 0.9033(4) 0.3537(5) 0.6237(2)
C_2 C 0.9425(5) 0.3414(6) 0.6194(3)
O_2 O 0.9903(4) 0.3731(4) 0.6177(2)
C9_2 C 0.9163(5) 0.4056(5) 0.6273(2)
H9_2 H 0.9508 0.4326 0.6252
C8_2 C 0.8781(5) 0.4176(4) 0.6340(2)
OB_2 O 0.8937(4) 0.4696(4) 0.63694(17)
HB_2 H 0.8684 0.4724 0.6409
N_4 N 0.9246(5) 0.2867(5) 0.61488(19)
H0_4 H 0.8910 0.2668 0.6144
C2_4 C 0.9517(4) 0.2615(5) 0.6113(2)
C3_4 C 1.0063(5) 0.2854(5) 0.6097(2)
H3_4 H 1.0269 0.3217 0.6112
C4_4 C 1.0307(5) 0.2555(5) 0.6060(2)
H4_4 H 1.0670 0.2722 0.6040
C5_4 C 1.0009(5) 0.2011(5) 0.6052(2)
H5_4 H 1.0173 0.1811 0.6038
C6_4 C 0.9459(5) 0.1765(5) 0.6068(2)
C7_4 C 0.9220(5) 0.2070(4) 0.6090(2)
C8_4 C 0.9151(5) 0.1219(5) 0.6053(3)
C9_4 C 0.8607(5) 0.0987(6) 0.6064(2)
H9_4 H 0.8395 0.0623 0.6063
C10_4 C 0.8383(4) 0.1307(5) 0.6074(2)
N11_4 N 0.8688(4) 0.1837(4) 0.6088(2)
C_4 C 0.7833(4) 0.1113(5) 0.6049(3)
OB_4 O 0.9407(5) 0.0949(5) 0.6034(2)
O_4 O 0.7519(5) 0.0638(4) 0.6091(2)
CG_4 C 0.9083(9) 0.0392(6) 0.6063(3)
HG1_4 H 0.8807 0.0326 0.6170
HG2_4 H 0.9296 0.0257 0.6128
CD_4 C 0.8829(9) 0.0085(7) 0.5848(3)
HD_4 H 0.8535 0.0138 0.5807
CE1_4 C 0.9208(11) 0.0240(8) 0.5648(3)
HE1A_4 H 0.9023 0.0032 0.5518
HE1B_4 H 0.9348 0.0606 0.5614
HE1C_4 H 0.9492 0.0179 0.5685
CE2_4 C 0.8613(13) -0.0506(7) 0.5895(4)
HE2A_4 H 0.8451 -0.0705 0.5761
HE2B_4 H 0.8897 -0.0560 0.5940
HE2C_4 H 0.8357 -0.0620 0.6014
N_5 N 0.7662(4) 0.1438(4) 0.5983(2)
H0_5 H 0.7918 0.1755 0.5966
C2_5 C 0.7204(4) 0.1401(4) 0.59355(19)
C3_5 C 0.6740(5) 0.0937(5) 0.5961(2)
H3_5 H 0.6742 0.0636 0.6008
C4_5 C 0.6268(5) 0.0920(5) 0.5917(3)
H4_5 H 0.5952 0.0605 0.5934
C5_5 C 0.6265(5) 0.1373(5) 0.5847(3)
H5_5 H 0.5946 0.1356 0.5816
C6_5 C 0.6731(4) 0.1848(4) 0.5823(2)
C7_5 C 0.7209(4) 0.1857(4) 0.58612(19)
C8_5 C 0.6765(4) 0.2320(4) 0.5753(2)
C9_5 C 0.7265(4) 0.2766(5) 0.5724(2)
H9_5 H 0.7291 0.3082 0.5679
C10_5 C 0.7721(4) 0.2744(4) 0.5763(2)
N11_5 N 0.7684(4) 0.2290(4) 0.58275(19)
C_5 C 0.8233(4) 0.3183(4) 0.5726(2)
OB_5 O 0.6333(4) 0.2361(4) 0.5714(2)
HB_5 H 0.6068 0.2075 0.5736
O_5 O 0.8287(4) 0.3630(4) 0.57362(17)
N_6 N 0.8639(3) 0.3110(4) 0.56855(18)
H0_6 H 0.8554 0.2784 0.5687
C2_6 C 0.9148(4) 0.3431(5) 0.5644(2)
C3_6 C 0.9401(5) 0.3968(5) 0.5654(2)
H3_6 H 0.9211 0.4135 0.5688
C4_6 C 0.9938(5) 0.4265(5) 0.5615(3)
H4_6 H 1.0100 0.4631 0.5618
C5_6 C 1.0241(5) 0.4032(5) 0.5571(3)
H5_6 H 1.0602 0.4235 0.5546
C6_6 C 0.9985(4) 0.3483(5) 0.5565(2)
C7_6 C 0.9444(4) 0.3183(4) 0.5594(2)
C8_6 C 1.0275(4) 0.3237(5) 0.5511(2)
C9_6 C 1.0007(4) 0.2696(5) 0.5489(2)
H9_6 H 1.0187 0.2522 0.5449
C10_6 C 0.9466(4) 0.2410(4) 0.5525(2)
N11_6 N 0.9194(4) 0.2656(4) 0.55719(18)
C_6 C 0.9161(4) 0.1850(4) 0.5499(3)
OB_6 O 1.0795(3) 0.3560(5) 0.5480(2)
O_6 O 0.9382(4) 0.1585(4) 0.54902(16)
CG_6 C 1.1101(4) 0.3310(6) 0.5445(4)
HG1_6 H 1.0985 0.3093 0.5310
HG2_6 H 1.1068 0.3089 0.5573
CD_6 C 1.1676(5) 0.3757(7) 0.5418(3)
HD_6 H 1.1696 0.3996 0.5298
CE1_6 C 1.1885(7) 0.4065(11) 0.5638(4)
HE1A_6 H 1.1674 0.4219 0.5679
HE1B_6 H 1.1868 0.3833 0.5755
HE1C_6 H 1.2243 0.4339 0.5617
CE2_6 C 1.2009(7) 0.3511(9) 0.5352(4)
HE2A_6 H 1.1876 0.3318 0.5214
HE2B_6 H 1.2368 0.3784 0.5330
HE2C_6 H 1.1992 0.3278 0.5469
N_7 N 0.8634(3) 0.1624(4) 0.54714(19)
H0_7 H 0.8532 0.1851 0.5454
C2_7 C 0.8239(4) 0.1132(4) 0.5464(2)
C3_7 C 0.8286(5) 0.0693(5) 0.5496(2)
H3_7 H 0.8620 0.0740 0.5522
C4_7 C 0.7859(5) 0.0181(5) 0.5492(3)
H4_7 H 0.7909 -0.0108 0.5504
C5_7 C 0.7354(5) 0.0112(5) 0.5468(3)
H5_7 H 0.7062 -0.0225 0.5474
C6_7 C 0.7285(4) 0.0544(4) 0.5434(2)
C7_7 C 0.7730(4) 0.1057(4) 0.5427(2)
C8_7 C 0.6784(4) 0.0475(4) 0.5397(2)
C9_7 C 0.6743(4) 0.0917(4) 0.5349(2)
H9_7 H 0.6414 0.0882 0.5323
C10_7 C 0.7196(4) 0.1417(3) 0.53372(18)
N11_7 N 0.7670(4) 0.1474(4) 0.53782(16)
C_7 C 0.7176(4) 0.1876(3) 0.5269(2)
OB_7 O 0.6376(4) -0.0026(3) 0.5400(2)
O_7 O 0.6738(3) 0.1848(3) 0.52442(16)
CG_7 C 0.5858(5) -0.0105(5) 0.5394(4)
HG1_7 H 0.5792 0.0002 0.5248
HG2_7 H 0.5818 0.0107 0.5510
CD_7 C 0.5467(7) -0.0683(7) 0.5435(9)
N_8 N 0.7622(3) 0.2334(3) 0.52372(19)
H0_8 H 0.7917 0.2344 0.5261
C2_8 C 0.7638(4) 0.2818(3) 0.5165(3)
H2A_8 H 0.7457 0.2757 0.5021
H2B_8 H 0.7453 0.2912 0.5275
C7_8 C 0.8163(3) 0.3245(3) 0.5141(2)
C6_8 C 0.8277(4) 0.3761(3) 0.51787(19)
H6_8 H 0.8004 0.3821 0.5217
N11_8 N 0.8556(3) 0.3151(4) 0.50815(19)
C10_8 C 0.9053(4) 0.3554(4) 0.5061(2)
C_8 C 0.9459(4) 0.3431(4) 0.5004(2)
O_8 O 0.9925(3) 0.3788(3) 0.49928(16)
C9_8 C 0.9178(4) 0.4074(4) 0.5100(2)
H9_8 H 0.9524 0.4346 0.5085
C8_8 C 0.8784(4) 0.4188(4) 0.5161(2)
OB_8 O 0.8911(3) 0.4686(3) 0.51984(18)
HB_8 H 0.8650 0.4694 0.5242
N_9 N 0.9318(4) 0.2929(3) 0.49569(19)
H0_9 H 0.8983 0.2728 0.4945
C2_9 C 0.9575(4) 0.2673(4) 0.4924(2)
C3_9 C 1.0123(4) 0.2916(5) 0.4909(3)
H3_9 H 1.0328 0.3281 0.4915
C4_9 C 1.0361(5) 0.2612(5) 0.4886(2)
H4_9 H 1.0724 0.2778 0.4866
C5_9 C 1.0069(4) 0.2064(5) 0.4891(2)
H5_9 H 1.0237 0.1867 0.4885
C6_9 C 0.9521(4) 0.1813(4) 0.4906(2)
C7_9 C 0.9279(4) 0.2126(4) 0.49103(19)
C8_9 C 0.9203(4) 0.1266(4) 0.4919(2)
C9_9 C 0.8649(4) 0.1029(5) 0.4919(2)
H9_9 H 0.8432 0.0666 0.4927
C10_9 C 0.8438(4) 0.1368(4) 0.4907(2)
N11_9 N 0.8749(4) 0.1885(4) 0.49090(18)
C_9 C 0.7889(4) 0.1166(4) 0.4871(2)
OB_9 O 0.9452(4) 0.0984(4) 0.4919(2)
O_9 O 0.7583(4) 0.0682(3) 0.48928(17)
CG_9 C 0.9138(7) 0.0439(5) 0.4960(3)
HG1_9 H 0.8845 0.0379 0.5056
HG2_9 H 0.9346 0.0318 0.5041
CD_9 C 0.8925(6) 0.0119(5) 0.4748(3)
HD_9 H 0.8641 0.0175 0.4693
CE1_9 C 0.9328(6) 0.0283(5) 0.4559(3)
HE1A_9 H 0.9167 0.0065 0.4429
HE1B_9 H 0.9452 0.0644 0.4520
HE1C_9 H 0.9619 0.0245 0.4608
CE2_9 C 0.8676(8) -0.0467(5) 0.4808(4)
HE2A_9 H 0.8539 -0.0676 0.4674
HE2B_9 H 0.8938 -0.0531 0.4874
HE2C_9 H 0.8396 -0.0561 0.4915
N_10 N 0.7711(4) 0.1489(3) 0.48050(18)
H0_10 H 0.7961 0.1811 0.4792
C2_10 C 0.7245(4) 0.1430(4) 0.47559(19)
C3_10 C 0.6770(4) 0.0956(4) 0.4776(2)
H3_10 H 0.6771 0.0651 0.4819
C4_10 C 0.6295(4) 0.0939(4) 0.4732(2)
H4_10 H 0.5978 0.0625 0.4748
C5_10 C 0.6295(5) 0.1398(4) 0.4663(3)
H5_10 H 0.5977 0.1387 0.4638
C6_10 C 0.6769(4) 0.1871(4) 0.4633(2)
C7_10 C 0.7245(4) 0.1883(4) 0.4672(2)
C8_10 C 0.6795(4) 0.2341(4) 0.4565(2)
C9_10 C 0.7283(4) 0.2789(4) 0.4534(2)
H9_10 H 0.7304 0.3102 0.4487
C10_10 C 0.7737(3) 0.2770(4) 0.4572(2)
N11_10 N 0.7720(4) 0.2323(3) 0.46415(18)
C_10 C 0.8254(3) 0.3212(4) 0.4533(2)
OB_10 O 0.6357(3) 0.2363(3) 0.4515(2)
HB_10 H 0.6096 0.2074 0.4538
O_10 O 0.8333(3) 0.3664(3) 0.45307(16)
N_11 N 0.8646(3) 0.3110(3) 0.4490(2)
H0_11 H 0.8545 0.2781 0.4483
C2_11 C 0.9171(3) 0.3432(3) 0.44556(19)
C3_11 C 0.9452(4) 0.3976(4) 0.4469(2)
H3_11 H 0.9279 0.4162 0.4499
C4_11 C 0.9991(4) 0.4240(4) 0.4437(2)
H4_11 H 1.0180 0.4605 0.4450
C5_11 C 1.0258(4) 0.3974(4) 0.4387(2)
H5_11 H 1.0621 0.4160 0.4367
C6_11 C 0.9983(4) 0.3425(4) 0.4367(2)
C7_11 C 0.9436(3) 0.3157(3) 0.44039(19)
C8_11 C 1.0246(4) 0.3148(4) 0.4321(2)
C9_11 C 0.9958(4) 0.2603(4) 0.4317(2)
H9_11 H 1.0124 0.2409 0.4291
C10_11 C 0.9411(3) 0.2348(3) 0.43538(19)
N11_11 N 0.9166(3) 0.2626(3) 0.43915(19)
C_11 C 0.9083(4) 0.1782(3) 0.4346(2)
O_11 O 0.9286(3) 0.1501(3) 0.43610(17)
OB_11 O 1.0776(3) 0.3431(3) 0.4289(2)
CG_11 C 1.1033(4) 0.3172(5) 0.4204(3)
HG1_11 H 1.0860 0.2991 0.4065
HG2_11 H 1.1001 0.2910 0.4312
CD_11 C 1.1605(4) 0.3544(5) 0.4156(3)
HD_11 H 1.1608 0.3746 0.4024
CE1_11 C 1.1902(6) 0.3956(7) 0.4337(4)
HE1A_11 H 1.2263 0.4174 0.4292
HE1B_11 H 1.1743 0.4171 0.4357
HE1C_11 H 1.1889 0.3785 0.4477
CE2_11 C 1.1888(7) 0.3254(7) 0.4079(4)
HE2A_11 H 1.2252 0.3504 0.4051
HE2B_11 H 1.1863 0.3014 0.4195
HE2C_11 H 1.1727 0.3062 0.3943
N_12 N 0.8558(3) 0.1564(4) 0.4329(2)
H0_12 H 0.8461 0.1797 0.4326
C2_12 C 0.8153(4) 0.1079(4) 0.43157(18)
C3_12 C 0.8180(5) 0.0631(4) 0.4367(2)
H3_12 H 0.8503 0.0661 0.4402
C4_12 C 0.7724(5) 0.0134(4) 0.4365(2)
H4_12 H 0.7749 -0.0163 0.4397
C5_12 C 0.7232(5) 0.0080(5) 0.4314(2)
H5_12 H 0.6929 -0.0250 0.4315
C6_12 C 0.7205(4) 0.0533(4) 0.42640(19)
C7_12 C 0.7663(4) 0.1025(4) 0.42591(18)
C8_12 C 0.6725(4) 0.0502(4) 0.4213(2)
C9_12 C 0.6728(5) 0.0960(4) 0.4150(2)
H9_12 H 0.6416 0.0946 0.4106
C10_12 C 0.7197(4) 0.1440(4) 0.4153(2)
N11_12 N 0.7655(4) 0.1465(4) 0.42092(17)
C_12 C 0.7212(6) 0.1905(5) 0.4083(3)
OB_12 O 0.6298(4) 0.0020(4) 0.42121(19)
O_12 O 0.6808(4) 0.1912(4) 0.40277(19)
CG_12 C 0.5800(5) -0.0016(6) 0.4172(4)
HG1_12 H 0.5766 0.0045 0.4013
HG2_12 H 0.5771 0.0246 0.4261
CD_12 C 0.5370(6) -0.0570(6) 0.4241(4)
HD_12 H 0.5025 -0.0618 0.4199
CE1_12 C 0.5465(8) -0.0960(7) 0.4111(4)
HE1A_12 H 0.5200 -0.1312 0.4151
HE1B_12 H 0.5449 -0.0907 0.3952
HE1C_12 H 0.5806 -0.0907 0.4149
CE2_12 C 0.5395(7) -0.0621(7) 0.4499(3)
HE2A_12 H 0.5332 -0.0366 0.4572
HE2B_12 H 0.5132 -0.0968 0.4545
HE2C_12 H 0.5737 -0.0561 0.4540
OT_14 O 0.7668(4) 0.2339(4) 0.40764(19)
CT_14 C 0.7734(7) 0.2838(5) 0.3999(4)
HT1_14 H 0.8099 0.3104 0.4008
HT2_14 H 0.7616 0.2804 0.3846
HT3_14 H 0.7530 0.2937 0.4093
C10_21 C 0.8723(8) 0.1214(6) 0.1470(3)
H10A_21 H 0.8349 0.1030 0.1446
H10B_21 H 0.8810 0.1457 0.1593
H10C_21 H 0.8897 0.1403 0.1335
C_21 C 0.8887(6) 0.0849(6) 0.1522(3)
O_21 O 0.9358(5) 0.1029(5) 0.1556(2)
N_22 N 0.8541(5) 0.0331(5) 0.1537(2)
H0_22 H 0.8214 0.0217 0.1508
C2_22 C 0.8706(6) -0.0042(5) 0.1602(3)
H2A_22 H 0.8951 -0.0038 0.1490
H2B_22 H 0.8887 0.0061 0.1746
C7_22 C 0.8275(5) -0.0551(5) 0.1619(2)
C6_22 C 0.8346(5) -0.0983(5) 0.1602(2)
H6_22 H 0.8683 -0.0937 0.1590
N11_22 N 0.7787(4) -0.0621(5) 0.1637(2)
C10_22 C 0.7353(4) -0.1098(5) 0.1642(2)
C_22 C 0.6846(5) -0.1159(6) 0.1658(3)
O_22 O 0.6447(4) -0.1590(5) 0.16374(19)
C9_22 C 0.7402(5) -0.1548(6) 0.1628(2)
H9_22 H 0.7105 -0.1881 0.1634
C8_22 C 0.7903(5) -0.1488(5) 0.1605(2)
OB_22 O 0.7937(5) -0.1935(5) 0.1590(2)
HB_22 H 0.8245 -0.1855 0.1573
N_24 N 0.6818(5) -0.0727(6) 0.1726(2)
H0_24 H 0.7124 -0.0457 0.1749
C2_24 C 0.6428(5) -0.0621(5) 0.1764(3)
C3_24 C 0.5908(5) -0.1007(6) 0.1760(3)
H3_24 H 0.5822 -0.1355 0.1736
C4_24 C 0.5504(6) -0.0893(6) 0.1791(2)
H4_24 H 0.5155 -0.1162 0.1793
C5_24 C 0.5628(5) -0.0375(6) 0.1819(3)
H5_24 H 0.5362 -0.0292 0.1836
C6_24 C 0.6154(5) 0.0020(5) 0.1822(2)
C7_24 C 0.6558(5) -0.0101(5) 0.1802(3)
C8_24 C 0.6286(5) 0.0545(5) 0.1846(3)
C9_24 C 0.6815(5) 0.0937(6) 0.1864(3)
H9_24 H 0.6912 0.1290 0.1880
C10_24 C 0.7190(4) 0.0779(5) 0.1857(2)
N11_24 N 0.7065(4) 0.0278(4) 0.1823(2)
C_24 C 0.7729(4) 0.1142(5) 0.1901(3)
OB_24 O 0.5883(5) 0.0644(6) 0.1853(3)
O_24 O 0.7883(5) 0.1615(4) 0.1889(2)
CG_24 C 0.6035(10) 0.1186(9) 0.1893(10)
N_25 N 0.8057(4) 0.0968(5) 0.1960(2)
H0_25 H 0.7905 0.0630 0.1954
C2_25 C 0.8553(4) 0.1179(5) 0.2026(2)
C3_25 C 0.8905(5) 0.1715(5) 0.2018(3)
H3_25 H 0.8785 0.1943 0.1978
C4_25 C 0.9433(5) 0.1919(6) 0.2070(3)
H4_25 H 0.9662 0.2281 0.2070
C5_25 C 0.9616(6) 0.1575(5) 0.2120(3)
H5_25 H 0.9973 0.1708 0.2146
C6_25 C 0.9271(4) 0.1033(5) 0.2133(2)
C7_25 C 0.8734(4) 0.0835(4) 0.2088(2)
C8_25 C 0.9443(4) 0.0682(5) 0.2194(2)
C9_25 C 0.9066(4) 0.0149(5) 0.2207(2)
H9_25 H 0.9169 -0.0095 0.2241
C10_25 C 0.8542(4) -0.0018(4) 0.2168(2)
N11_25 N 0.8373(4) 0.0317(4) 0.21074(19)
C_25 C 0.8140(4) -0.0557(4) 0.2196(3)
OB_25 O 0.9947(4) 0.0839(4) 0.2243(2)
HB_25 H 1.0127 0.1159 0.2228
O_25 O 0.8269(4) -0.0897(4) 0.21961(18)
N_26 N 0.7634(3) -0.0687(4) 0.2220(2)
H0_26 H 0.7600 -0.0413 0.2230
C2_26 C 0.7177(4) -0.1125(5) 0.2232(2)
C3_26 C 0.7107(5) -0.1620(5) 0.2195(2)
H3_26 H 0.7397 -0.1655 0.2162
C4_26 C 0.6605(5) -0.2072(5) 0.2205(3)
H4_26 H 0.6560 -0.2407 0.2188
C5_26 C 0.6172(6) -0.1996(6) 0.2242(3)
H5_26 H 0.5834 -0.2288 0.2241
C6_26 C 0.6234(4) -0.1502(5) 0.2279(2)
C7_26 C 0.6738(4) -0.1068(5) 0.2280(2)
C8_26 C 0.5797(5) -0.1446(5) 0.2325(3)
C9_26 C 0.5886(5) -0.0943(5) 0.2366(3)
H9_26 H 0.5606 -0.0888 0.2395
C10_26 C 0.6396(5) -0.0523(4) 0.2362(3)
N11_26 N 0.6812(4) -0.0589(5) 0.2322(2)
C_26 C 0.6508(5) -0.0001(4) 0.2399(2)
OB_26 O 0.5325(4) -0.1894(5) 0.2318(2)
O_26 O 0.6144(4) 0.0103(4) 0.2396(2)
CG_26 C 0.4869(6) -0.1827(8) 0.2309(4)
HG1_26 H 0.4925 -0.1556 0.2200
HG2_26 H 0.4806 -0.1723 0.2456
CD_26 C 0.4396(6) -0.2358(9) 0.2238(4)
HD_26 H 0.4426 -0.2635 0.2316
CE1_26 C 0.3881(7) -0.2389(13) 0.2316(5)
HE1A_26 H 0.3898 -0.2326 0.2476
HE1B_26 H 0.3834 -0.2129 0.2238
HE1C_26 H 0.3590 -0.2733 0.2284
CE2_26 C 0.4397(8) -0.2456(10) 0.1983(4)
HE2A_26 H 0.4097 -0.2789 0.1945
HE2B_26 H 0.4383 -0.2181 0.1901
HE2C_26 H 0.4714 -0.2458 0.1944
N_27 N 0.7014(4) 0.0383(4) 0.2436(2)
H0_27 H 0.7232 0.0268 0.2443
C2_27 C 0.7238(4) 0.0899(4) 0.2464(2)
C3_27 C 0.6976(6) 0.1178(6) 0.2434(3)
H3_27 H 0.6615 0.1005 0.2410
C4_27 C 0.7276(6) 0.1728(6) 0.2442(3)
H4_27 H 0.7107 0.1921 0.2416
C5_27 C 0.7809(6) 0.1998(7) 0.2487(4)
H5_27 H 0.7993 0.2364 0.2491
C6_27 C 0.8068(5) 0.1716(5) 0.2524(2)
C7_27 C 0.7783(4) 0.1169(5) 0.2515(2)
C8_27 C 0.8610(5) 0.1977(4) 0.2567(2)
C9_27 C 0.8846(6) 0.1665(5) 0.2612(2)
H9_27 H 0.9204 0.1825 0.2643
C10_27 C 0.8540(5) 0.1120(4) 0.2610(2)
N11_27 N 0.8028(4) 0.0894(5) 0.2558(2)
C_27 C 0.8746(5) 0.0788(4) 0.2671(2)
OB_27 O 0.8881(5) 0.2502(4) 0.2558(2)
O_27 O 0.9232(4) 0.0997(4) 0.26993(18)
CG_27 C 0.9434(6) 0.2735(5) 0.2606(4)
HG1_27 H 0.9606 0.2640 0.2490
HG2_27 H 0.9486 0.2613 0.2751
CD_27 C 0.9667(7) 0.3340(6) 0.2610(4)
HD_27 H 0.9503 0.3441 0.2730
CE1_27 C 1.0262(7) 0.3597(7) 0.2647(5)
HE1A_27 H 1.0329 0.3507 0.2794
HE1B_27 H 1.0409 0.3472 0.2534
HE1C_27 H 1.0420 0.3972 0.2635
CE2_27 C 0.9544(11) 0.3474(8) 0.2377(4)
HE2A_27 H 0.9169 0.3309 0.2358
HE2B_27 H 0.9698 0.3849 0.2364
HE2C_27 H 0.9687 0.3349 0.2263
N_28 N 0.8424(4) 0.0273(4) 0.2705(2)
H0_28 H 0.8092 0.0143 0.2685
C2_28 C 0.8620(5) -0.0077(4) 0.2778(3)
H2A_28 H 0.8902 -0.0029 0.2677
H2B_28 H 0.8766 0.0023 0.2929
C7_28 C 0.8228(5) -0.0613(4) 0.2779(2)
C6_28 C 0.8347(5) -0.1007(4) 0.2741(2)
H6_28 H 0.8688 -0.0920 0.2703
N11_28 N 0.7730(4) -0.0744(4) 0.2824(2)
C10_28 C 0.7337(4) -0.1244(5) 0.2833(2)
C_28 C 0.6819(5) -0.1326(5) 0.2863(3)
O_28 O 0.6439(5) -0.1783(5) 0.2857(2)
C9_28 C 0.7444(5) -0.1648(6) 0.2807(2)
H9_28 H 0.7176 -0.1997 0.2820
C8_28 C 0.7956(5) -0.1533(5) 0.2761(2)
OB_28 O 0.8073(4) -0.1919(4) 0.2747(2)
HB_28 H 0.8389 -0.1791 0.2721
N_29 N 0.6752(4) -0.0915(5) 0.2916(2)
H0_29 H 0.7042 -0.0633 0.2948
C2_29 C 0.6332(5) -0.0856(5) 0.2928(2)
C3_29 C 0.5817(5) -0.1271(6) 0.2909(3)
H3_29 H 0.5748 -0.1616 0.2893
C4_29 C 0.5403(6) -0.1159(7) 0.2916(3)
H4_29 H 0.5056 -0.1433 0.2910
C5_29 C 0.5511(6) -0.0639(7) 0.2932(3)
H5_29 H 0.5234 -0.0570 0.2933
C6_29 C 0.6024(5) -0.0223(6) 0.2946(3)
C7_29 C 0.6434(5) -0.0335(5) 0.2950(2)
C8_29 C 0.6131(5) 0.0291(6) 0.2962(3)
C9_29 C 0.6647(5) 0.0701(7) 0.2990(3)
H9_29 H 0.6727 0.1050 0.3000
C10_29 C 0.7041(4) 0.0564(5) 0.3004(2)
N11_29 N 0.6928(4) 0.0064(5) 0.29825(19)
C_29 C 0.7568(4) 0.0936(5) 0.3058(3)
OB_29 O 0.5701(6) 0.0359(8) 0.2966(4)
O_29 O 0.7710(5) 0.1413(5) 0.3053(2)
CG_29 C 0.5825(10) 0.0867(11) 0.2899(8)
N_30 N 0.7910(4) 0.0785(5) 0.3124(2)
H0_30 H 0.7770 0.0448 0.3130
C2_30 C 0.8413(4) 0.1032(4) 0.3183(2)
C3_30 C 0.8751(5) 0.1565(5) 0.3168(3)
H3_30 H 0.8615 0.1779 0.3128
C4_30 C 0.9290(5) 0.1799(5) 0.3209(2)
H4_30 H 0.9507 0.2161 0.3194
C5_30 C 0.9499(5) 0.1485(5) 0.3274(3)
H5_30 H 0.9857 0.1633 0.3303
C6_30 C 0.9158(4) 0.0941(4) 0.32950(19)
C7_30 C 0.8626(4) 0.0713(4) 0.32542(19)
C8_30 C 0.9352(4) 0.0611(4) 0.3361(2)
C9_30 C 0.9004(4) 0.0074(5) 0.3384(2)
H9_30 H 0.9127 -0.0149 0.3428
C10_30 C 0.8467(4) -0.0130(4) 0.3341(2)
N11_30 N 0.8288(4) 0.0194(4) 0.32788(18)
C_30 C 0.8086(4) -0.0670(4) 0.3372(2)
OB_30 O 0.9877(4) 0.0800(4) 0.3397(2)
HB_30 H 1.0039 0.1119 0.3375
O_30 O 0.8231(4) -0.1001(4) 0.33679(17)
N_31 N 0.7575(3) -0.0819(4) 0.3400(2)
H0_31 H 0.7519 -0.0558 0.3410
C2_31 C 0.7139(4) -0.1283(5) 0.3417(3)
C3_31 C 0.7129(5) -0.1755(5) 0.3393(3)
H3_31 H 0.7439 -0.1761 0.3370
C4_31 C 0.6644(5) -0.2228(6) 0.3402(4)
H4_31 H 0.6631 -0.2548 0.3381
C5_31 C 0.6186(6) -0.2214(6) 0.3441(4)
H5_31 H 0.5867 -0.2528 0.3450
C6_31 C 0.6194(4) -0.1741(5) 0.3468(3)
C7_31 C 0.6672(4) -0.1272(5) 0.3458(2)
C8_31 C 0.5727(5) -0.1728(5) 0.3493(3)
C9_31 C 0.5755(5) -0.1248(4) 0.3522(2)
H9_31 H 0.5452 -0.1228 0.3545
C10_31 C 0.6246(5) -0.0797(4) 0.3517(2)
N11_31 N 0.6696(5) -0.0813(5) 0.34845(19)
C_31 C 0.6301(4) -0.0287(4) 0.3538(3)
OB_31 O 0.5272(4) -0.2199(4) 0.3470(3)
O_31 O 0.5886(4) -0.0267(5) 0.3522(2)
N_32 N 0.6763(4) 0.0129(4) 0.3583(2)
H0_32 H 0.6986 0.0037 0.3624
C2_32 C 0.6977(4) 0.0645(4) 0.3582(2)
C3_32 C 0.6705(6) 0.0907(5) 0.3534(3)
H3_32 H 0.6346 0.0718 0.3502
C4_32 C 0.6971(6) 0.1455(6) 0.3534(3)
H4_32 H 0.6784 0.1628 0.3503
C5_32 C 0.7499(6) 0.1747(6) 0.3577(3)
H5_32 H 0.7672 0.2113 0.3570
C6_32 C 0.7778(4) 0.1488(4) 0.3632(2)
C7_32 C 0.7514(4) 0.0942(4) 0.3634(2)
C8_32 C 0.8311(5) 0.1768(4) 0.3690(2)
C9_32 C 0.8565(6) 0.1499(5) 0.3762(2)
H9_32 H 0.8918 0.1680 0.3803
C10_32 C 0.8275(5) 0.0952(5) 0.3769(2)
N11_32 N 0.7772(4) 0.0693(5) 0.3701(2)
C_32 C 0.8518(6) 0.0673(6) 0.3840(3)
OB_32 O 0.8566(5) 0.2297(4) 0.3678(2)
O_32 O 0.8979(4) 0.0850(5) 0.3891(2)
CG_32 C 0.9108(6) 0.2525(7) 0.3730(4)
HG1_32 H 0.9274 0.2386 0.3631
HG2_32 H 0.9154 0.2448 0.3885
CD_32 C 0.9351(15) 0.3119(8) 0.3696(12)
OT_34 O 0.8211(4) 0.0149(5) 0.38484(18)
CT_34 C 0.8413(9) -0.0182(8) 0.3927(3)
HT1_34 H 0.8139 -0.0544 0.3922
HT2_34 H 0.8700 -0.0133 0.3832
HT3_34 H 0.8536 -0.0089 0.4080
C10_41 C 0.1250(8) 0.8757(6) 0.6461(3)
H10A_41 H 0.1623 0.8929 0.6437
H10B_41 H 0.1155 0.8511 0.6584
H10C_41 H 0.1070 0.8572 0.6326
C_41 C 0.1105(6) 0.9134(6) 0.6514(3)
O_41 O 0.0629(5) 0.8966(5) 0.6549(2)
N_42 N 0.1458(5) 0.9644(5) 0.6543(2)
H0_42 H 0.1788 0.9746 0.6529
C2_42 C 0.1303(6) 1.0032(5) 0.6596(3)
H2A_42 H 0.1075 1.0032 0.6477
H2B_42 H 0.1104 0.9934 0.6736
C7_42 C 0.1735(4) 1.0537(5) 0.6618(2)
C6_42 C 0.1662(5) 1.0974(5) 0.6606(3)
H6_42 H 0.1325 1.0924 0.6593
N11_42 N 0.2226(4) 1.0615(5) 0.66336(19)
C10_42 C 0.2645(5) 1.1097(5) 0.6644(3)
C_42 C 0.3153(5) 1.1167(6) 0.6667(3)
O_42 O 0.3560(4) 1.1596(4) 0.6638(2)
C9_42 C 0.2593(5) 1.1546(6) 0.6633(2)
H9_42 H 0.2889 1.1881 0.6638
C8_42 C 0.2096(5) 1.1483(5) 0.6614(2)
OB_42 O 0.2039(5) 1.1916(5) 0.6591(2)
HB_42 H 0.1725 1.1824 0.6587
N_44 N 0.3160(5) 1.0700(5) 0.6730(2)
H0_44 H 0.2855 1.0426 0.6750
C2_44 C 0.3569(5) 1.0627(5) 0.6764(2)
C3_44 C 0.4091(5) 1.1029(6) 0.6761(3)
H3_44 H 0.4174 1.1377 0.6743
C4_44 C 0.4492(6) 1.0908(7) 0.6786(2)
H4_44 H 0.4841 1.1176 0.6779
C5_44 C 0.4375(6) 1.0390(6) 0.6820(2)
H5_44 H 0.4642 1.0311 0.6841
C6_44 C 0.3847(5) 0.9992(5) 0.6824(2)
C7_44 C 0.3445(5) 1.0107(5) 0.6800(2)
C8_44 C 0.3714(6) 0.9470(6) 0.6853(3)
C9_44 C 0.3185(5) 0.9076(6) 0.6870(3)
H9_44 H 0.3091 0.8726 0.6891
C10_44 C 0.2804(4) 0.9226(5) 0.6855(3)
N11_44 N 0.2940(4) 0.9730(5) 0.68206(19)
C_44 C 0.2266(5) 0.8864(5) 0.6900(3)
OB_44 O 0.4117(6) 0.9368(7) 0.6860(3)
O_44 O 0.2103(5) 0.8388(5) 0.6883(3)
CG_44 C 0.4262(16) 0.9380(17) 0.6624(4)
N_45 N 0.1947(4) 0.9045(5) 0.69658(19)
H0_45 H 0.2103 0.9383 0.6972
C2_45 C 0.1442(4) 0.8813(5) 0.7023(2)
C3_45 C 0.1084(6) 0.8281(5) 0.7004(3)
H3_45 H 0.1196 0.8054 0.6953
C4_45 C 0.0560(6) 0.8081(6) 0.7062(3)
H4_45 H 0.0327 0.7721 0.7054
C5_45 C 0.0380(5) 0.8419(5) 0.7130(3)
H5_45 H 0.0028 0.8285 0.7168
C6_45 C 0.0731(4) 0.8956(5) 0.7142(2)
C7_45 C 0.1265(4) 0.9158(4) 0.7090(2)
C8_45 C 0.0558(4) 0.9310(5) 0.7200(2)
C9_45 C 0.0933(4) 0.9845(5) 0.7214(2)
H9_45 H 0.0831 1.0090 0.7249
C10_45 C 0.1458(4) 1.0007(4) 0.7177(2)
N11_45 N 0.1625(4) 0.9677(4) 0.7109(2)
C_45 C 0.1851(4) 1.0546(4) 0.7206(2)
OB_45 O 0.0048(4) 0.9159(4) 0.7236(2)
HB_45 H -0.0132 0.8839 0.7222
O_45 O 0.1736(4) 1.0906(4) 0.71924(17)
N_46 N 0.2360(3) 1.0678(4) 0.72189(19)
H0_46 H 0.2397 1.0405 0.7218
C2_46 C 0.2820(4) 1.1119(5) 0.7232(2)
C3_46 C 0.2890(5) 1.1621(5) 0.7200(2)
H3_46 H 0.2598 1.1656 0.7168
C4_46 C 0.3385(5) 1.2073(6) 0.7214(2)
H4_46 H 0.3426 1.2407 0.7200
C5_46 C 0.3815(6) 1.2004(6) 0.7250(3)
H5_46 H 0.4151 1.2298 0.7251
C6_46 C 0.3759(5) 1.1512(5) 0.7285(2)
C7_46 C 0.3260(4) 1.1072(5) 0.7284(2)
C8_46 C 0.4198(5) 1.1449(5) 0.7318(3)
C9_46 C 0.4113(5) 1.0946(5) 0.7351(3)
H9_46 H 0.4398 1.0895 0.7373
C10_46 C 0.3604(5) 1.0516(4) 0.7351(2)
N11_46 N 0.3189(4) 1.0584(5) 0.73188(19)
C_46 C 0.3500(5) 1.0000(4) 0.7399(3)
OB_46 O 0.4669(4) 1.1901(5) 0.7307(3)
O_46 O 0.3863(4) 0.9896(5) 0.7396(2)
CG_46 C 0.5123(5) 1.1843(7) 0.7301(4)
HG1_46 H 0.5068 1.1564 0.7197
HG2_46 H 0.5192 1.1753 0.7450
CD_46 C 0.5592(6) 1.2371(7) 0.7223(4)
HD_46 H 0.5596 1.2662 0.7306
CE1_46 C 0.6090(7) 1.2343(11) 0.7280(5)
HE1A_46 H 0.6104 1.2295 0.7439
HE1B_46 H 0.6081 1.2052 0.7201
HE1C_46 H 0.6397 1.2664 0.7234
CE2_46 C 0.5558(8) 1.2446(8) 0.6971(3)
HE2A_46 H 0.5853 1.2776 0.6925
HE2B_46 H 0.5563 1.2165 0.6890
HE2C_46 H 0.5237 1.2445 0.6938
N_47 N 0.2997(4) 0.9616(4) 0.7441(2)
H0_47 H 0.2785 0.9737 0.7457
C2_47 C 0.2761(4) 0.9102(4) 0.7462(2)
C3_47 C 0.3026(6) 0.8823(6) 0.7428(3)
H3_47 H 0.3387 0.8996 0.7400
C4_47 C 0.2728(6) 0.8274(6) 0.7436(4)
H4_47 H 0.2897 0.8080 0.7416
C5_47 C 0.2190(6) 0.8010(6) 0.7473(3)
H5_47 H 0.2004 0.7643 0.7472
C6_47 C 0.1924(4) 0.8281(5) 0.7512(2)
C7_47 C 0.2215(4) 0.8834(4) 0.7510(2)
C8_47 C 0.1383(4) 0.8030(4) 0.7553(2)
C9_47 C 0.1151(6) 0.8332(5) 0.7598(3)
H9_47 H 0.0790 0.8169 0.7624
C10_47 C 0.1453(5) 0.8878(4) 0.7605(2)
N11_47 N 0.1966(4) 0.9099(4) 0.75549(19)
C_47 C 0.1246(5) 0.9202(4) 0.7683(2)
O_47 O 0.0758(3) 0.8989(3) 0.77063(18)
OB_47 O 0.1133(11) 0.7498(6) 0.7543(13)
CG_47 C 0.0583(11) 0.7256(11) 0.7589(13)
HG1_47 H 0.0410 0.7337 0.7468
HG2_47 H 0.0528 0.7393 0.7729
CD_47 C 0.0345(11) 0.6660(11) 0.7607(9)
HD_47 H 0.0426 0.6526 0.7470
CE1_47 C 0.0571(16) 0.653(2) 0.7813(12)
HE1A_47 H 0.0420 0.6154 0.7824
HE1B_47 H 0.0946 0.6692 0.7798
HE1C_47 H 0.0488 0.6657 0.7947
CE2_47 C -0.0254(11) 0.6394(15) 0.7637(11)
HE2A_47 H -0.0404 0.6471 0.7508
HE2B_47 H -0.0400 0.6020 0.7648
HE2C_47 H -0.0333 0.6523 0.7771
N_48 N 0.1562(4) 0.9720(4) 0.77096(18)
H0_48 H 0.1893 0.9851 0.7686
C2_48 C 0.1376(5) 1.0074(4) 0.7776(3)
H2A_48 H 0.1102 1.0032 0.7672
H2B_48 H 0.1219 0.9973 0.7925
C7_48 C 0.1767(5) 1.0604(4) 0.77809(19)
C6_48 C 0.1649(5) 1.1003(4) 0.7749(2)
H6_48 H 0.1304 1.0919 0.7720
N11_48 N 0.2264(4) 1.0729(5) 0.7819(2)
C10_48 C 0.2662(4) 1.1235(5) 0.7825(2)
C_48 C 0.3173(5) 1.1318(5) 0.7861(3)
O_48 O 0.3546(5) 1.1782(5) 0.7859(2)
C9_48 C 0.2560(5) 1.1639(6) 0.7799(2)
H9_48 H 0.2832 1.1986 0.7807
C8_48 C 0.2046(5) 1.1529(4) 0.7760(2)
OB_48 O 0.1957(4) 1.1936(4) 0.7736(2)
HB_48 H 0.1641 1.1822 0.7720
N_49 N 0.3245(4) 1.0914(5) 0.7921(2)
H0_49 H 0.2958 1.0634 0.7958
C2_49 C 0.3664(5) 1.0858(6) 0.7936(3)
C3_49 C 0.4183(5) 1.1272(7) 0.7918(3)
H3_49 H 0.4247 1.1613 0.7898
C4_49 C 0.4610(6) 1.1183(8) 0.7930(3)
H4_49 H 0.4954 1.1464 0.7931
C5_49 C 0.4508(6) 1.0665(7) 0.7941(3)
H5_49 H 0.4785 1.0596 0.7939
C6_49 C 0.3993(5) 1.0252(6) 0.7956(3)
C7_49 C 0.3571(5) 1.0346(5) 0.7960(2)
C8_49 C 0.3884(5) 0.9734(6) 0.7972(3)
C9_49 C 0.3372(5) 0.9326(7) 0.7999(3)
H9_49 H 0.3298 0.8979 0.8011
C10_49 C 0.2973(4) 0.9450(5) 0.8006(2)
N11_49 N 0.3081(5) 0.9943(5) 0.7985(2)
C_49 C 0.2445(4) 0.9072(6) 0.8060(3)
OB_49 O 0.4315(6) 0.9679(7) 0.7969(4)
O_49 O 0.2301(5) 0.8597(5) 0.8055(2)
CG_49 C 0.4192(8) 0.9168(9) 0.7894(6)
HG1_49 H 0.3935 0.9051 0.7773
HG2_49 H 0.4045 0.8918 0.8018
CD_49 C 0.4706(11) 0.9204(14) 0.7811(6)
CE1_49 C 0.4802(13) 0.9411(16) 0.7565(7)
HE1A_49 H 0.5121 0.9437 0.7510
HE1B_49 H 0.4512 0.9173 0.7472
HE1C_49 H 0.4832 0.9752 0.7562
N_50 N 0.2105(4) 0.9232(5) 0.8127(2)
H0_50 H 0.2248 0.9568 0.8138
C2_50 C 0.1598(4) 0.8975(4) 0.8179(2)
C3_50 C 0.1268(5) 0.8437(5) 0.8161(2)
H3_50 H 0.1409 0.8229 0.8117
C4_50 C 0.0733(5) 0.8198(5) 0.8207(2)
H4_50 H 0.0517 0.7835 0.8194
C5_50 C 0.0527(5) 0.8513(4) 0.8272(2)
H5_50 H 0.0168 0.8357 0.8300
C6_50 C 0.0841(4) 0.9055(4) 0.8295(2)
C7_50 C 0.1379(4) 0.9285(4) 0.82509(18)
C8_50 C 0.0645(4) 0.9382(4) 0.8359(2)
C9_50 C 0.0989(4) 0.9922(5) 0.8383(2)
H9_50 H 0.0861 1.0143 0.8426
C10_50 C 0.1523(4) 1.0128(4) 0.8343(2)
N11_50 N 0.1697(4) 0.9803(4) 0.82806(19)
C_50 C 0.1911(4) 1.0668(4) 0.8370(2)
OB_50 O 0.0121(3) 0.9196(4) 0.83972(18)
HB_50 H -0.0044 0.8877 0.8378
O_50 O 0.1757(3) 1.0996(3) 0.83647(18)
N_51 N 0.2414(3) 1.0813(4) 0.84058(19)
H0_51 H 0.2463 1.0550 0.8426
C2_51 C 0.2860(4) 1.1278(4) 0.8418(3)
C3_51 C 0.2886(5) 1.1754(5) 0.8393(3)
H3_51 H 0.2574 1.1762 0.8378
C4_51 C 0.3365(5) 1.2230(6) 0.8391(4)
H4_51 H 0.3367 1.2544 0.8365
C5_51 C 0.3837(6) 1.2236(6) 0.8425(4)
H5_51 H 0.4157 1.2551 0.8428
C6_51 C 0.3817(4) 1.1755(5) 0.8455(3)
C7_51 C 0.3338(4) 1.1280(5) 0.8449(2)
C8_51 C 0.4283(4) 1.1743(5) 0.8486(3)
C9_51 C 0.4251(5) 1.1264(4) 0.8520(3)
H9_51 H 0.4555 1.1248 0.8548
C10_51 C 0.3764(4) 1.0804(4) 0.8512(2)
N11_51 N 0.3325(4) 1.0821(5) 0.8476(2)
C_51 C 0.3703(4) 1.0294(4) 0.8550(3)
OB_51 O 0.4733(4) 1.2209(5) 0.8470(3)
O_51 O 0.4112(4) 1.0258(4) 0.8522(3)
CG_51 C 0.5190(6) 1.2179(10) 0.8528(4)
HG1_51 H 0.5494 1.2465 0.8455
HG2_51 H 0.5149 1.1851 0.8471
CD_51 C 0.5289(10) 1.2207(10) 0.8782(5)
HD_51 H 0.5034 1.1872 0.8851
CE1_51 C 0.5847(17) 1.232(3) 0.8835(9)
HE1A_51 H 0.5897 1.2047 0.8769
HE1B_51 H 0.6099 1.2653 0.8773
HE1C_51 H 0.5893 1.2322 0.8995
CE2_51 C 0.5237(10) 1.2650(9) 0.8891(5)
HE2A_51 H 0.5301 1.2658 0.9051
HE2B_51 H 0.5488 1.2981 0.8825
HE2C_51 H 0.4887 1.2590 0.8867
N_52 N 0.3236(4) 0.9877(3) 0.85840(19)
H0_52 H 0.3003 0.9965 0.8611
C2_52 C 0.3027(4) 0.9357(4) 0.8588(2)
C3_52 C 0.3283(6) 0.9082(5) 0.8541(3)
H3_52 H 0.3645 0.9265 0.8517
C4_52 C 0.3007(6) 0.8530(5) 0.8530(3)
H4_52 H 0.3187 0.8356 0.8490
C5_52 C 0.2474(6) 0.8237(6) 0.8576(3)
H5_52 H 0.2297 0.7871 0.8569
C6_52 C 0.2209(4) 0.8507(4) 0.8634(2)
C7_52 C 0.2484(4) 0.9055(4) 0.8639(2)
C8_52 C 0.1678(5) 0.8220(4) 0.8692(2)
C9_52 C 0.1422(6) 0.8497(5) 0.8757(3)
H9_52 H 0.1068 0.8321 0.8797
C10_52 C 0.1718(5) 0.9045(5) 0.8760(2)
N11_52 N 0.2226(4) 0.9306(4) 0.8706(2)
C_52 C 0.1494(6) 0.9341(6) 0.8838(3)
OB_52 O 0.1432(4) 0.7695(4) 0.86814(19)
O_52 O 0.1028(4) 0.9140(5) 0.8896(2)
CG_52 C 0.0881(6) 0.7422(5) 0.8724(3)
HG1_52 H 0.0704 0.7544 0.8622
HG2_52 H 0.0811 0.7481 0.8878
CD_52 C 0.0683(9) 0.6829(6) 0.8684(4)
HD_52 H 0.0931 0.6740 0.8754
CE1_52 C 0.0139(11) 0.6477(9) 0.8783(5)
HE1A_52 H 0.0148 0.6534 0.8943
HE1B_52 H -0.0108 0.6559 0.8714
HE1C_52 H 0.0032 0.6115 0.8754
CE2_52 C 0.0677(11) 0.6745(9) 0.8430(3)
HE2A_52 H 0.1022 0.6970 0.8370
HE2B_52 H 0.0572 0.6385 0.8400
HE2C_52 H 0.0432 0.6828 0.8360
OT_54 O 0.1807(4) 0.9878(5) 0.88546(19)
CT_54 C 0.1552(7) 1.0154(7) 0.8938(3)
HT1_54 H 0.1802 1.0525 0.8943
HT2_54 H 0.1267 1.0092 0.8839
HT3_54 H 0.1418 1.0031 0.9087
C10_61 C 0.2888(6) 0.8585(5) 1.1525(3)
H10A_61 H 0.2536 0.8526 1.1538
H10B_61 H 0.3066 0.8711 1.1667
H10C_61 H 0.3073 0.8842 1.1410
C_61 C 0.2869(5) 0.8111(4) 1.1469(3)
O_61 O 0.3307(4) 0.8139(5) 1.1448(3)
N_62 N 0.2417(4) 0.7657(4) 1.1443(2)
H0_62 H 0.2129 0.7654 1.1473
C2_62 C 0.2379(4) 0.7174(4) 1.1368(3)
H2A_62 H 0.2578 0.7241 1.1228
H2B_62 H 0.2542 0.7060 1.1480
C7_62 C 0.1859(4) 0.6762(4) 1.1330(2)
C6_62 C 0.1740(4) 0.6244(4) 1.1370(2)
H6_62 H 0.2003 0.6175 1.1415
N11_62 N 0.1476(4) 0.6853(4) 1.12615(18)
C10_62 C 0.0971(4) 0.6468(5) 1.1235(2)
C_62 C 0.0584(5) 0.6599(6) 1.1180(2)
O_62 O 0.0101(4) 0.6269(4) 1.11711(18)
C9_62 C 0.0844(5) 0.5954(5) 1.1271(2)
H9_62 H 0.0500 0.5684 1.1247
C8_62 C 0.1225(4) 0.5833(4) 1.13429(19)
OB_62 O 0.1069(4) 0.5320(4) 1.13834(17)
HB_62 H 0.1324 0.5294 1.1422
N_64 N 0.0741(5) 0.7125(5) 1.11485(19)
H0_64 H 0.1076 0.7329 1.1156
C2_64 C 0.0480(5) 0.7383(5) 1.1108(2)
C3_64 C -0.0064(5) 0.7140(5) 1.1093(2)
H3_64 H -0.0268 0.6777 1.1108
C4_64 C -0.0311(5) 0.7436(5) 1.1055(2)
H4_64 H -0.0675 0.7267 1.1041
C5_64 C -0.0016(5) 0.7978(5) 1.1038(2)
H5_64 H -0.0182 0.8175 1.1016
C6_64 C 0.0537(5) 0.8230(5) 1.1053(2)
C7_64 C 0.0784(4) 0.7930(4) 1.1085(2)
C8_64 C 0.0849(5) 0.8777(5) 1.1045(2)
C9_64 C 0.1391(5) 0.9006(6) 1.1058(2)
H9_64 H 0.1604 0.9371 1.1057
C10_64 C 0.1611(4) 0.8684(5) 1.1074(2)
N11_64 N 0.1314(4) 0.8158(4) 1.10885(18)
C_64 C 0.2163(4) 0.8887(5) 1.1051(2)
OB_64 O 0.0601(5) 0.9062(5) 1.1035(2)
O_64 O 0.2478(5) 0.9363(4) 1.1091(2)
CG_64 C 0.0959(9) 0.9614(6) 1.1069(5)
HG1_64 H 0.1191 0.9759 1.0940
HG2_64 H 0.1172 0.9664 1.1202
CD_64 C 0.0649(15) 0.9902(11) 1.1101(6)
CE2_64 C 0.071(3) 1.010(2) 1.1345(7)
HE2A_64 H 0.0519 1.0282 1.1365
HE2B_64 H 0.0581 0.9807 1.1447
HE2C_64 H 0.1079 1.0337 1.1376
N_65 N 0.2347(4) 0.8570(4) 1.09859(19)
H0_65 H 0.2094 0.8251 1.0970
C2_65 C 0.2799(4) 0.8607(4) 1.09393(19)
C3_65 C 0.3264(5) 0.9074(5) 1.0958(2)
H3_65 H 0.3266 0.9380 1.1002
C4_65 C 0.3736(5) 0.9083(5) 1.0911(3)
H4_65 H 0.4054 0.9396 1.0925
C5_65 C 0.3733(5) 0.8626(5) 1.0844(3)
H5_65 H 0.4050 0.8640 1.0813
C6_65 C 0.3264(4) 0.8152(4) 1.0821(2)
C7_65 C 0.2794(4) 0.8151(4) 1.0864(2)
C8_65 C 0.3225(4) 0.7683(4) 1.0751(2)
C9_65 C 0.2730(4) 0.7233(5) 1.0728(2)
H9_65 H 0.2702 0.6914 1.0687
C10_65 C 0.2278(4) 0.7263(4) 1.0768(2)
N11_65 N 0.2316(4) 0.7720(4) 1.08303(19)
C_65 C 0.1770(4) 0.6817(4) 1.0733(2)
OB_65 O 0.3655(3) 0.7636(3) 1.0717(2)
HB_65 H 0.3921 0.7921 1.0739
O_65 O 0.1708(3) 0.6359(3) 1.07406(18)
N_66 N 0.1353(3) 0.6876(4) 1.06926(18)
H0_66 H 0.1432 0.7201 1.0699
C2_66 C 0.0853(4) 0.6560(4) 1.06451(19)
C3_66 C 0.0592(5) 0.6016(5) 1.0654(3)
H3_66 H 0.0780 0.5847 1.0689
C4_66 C 0.0052(5) 0.5717(5) 1.0612(3)
H4_66 H -0.0116 0.5352 1.0613
C5_66 C -0.0230(5) 0.5969(5) 1.0568(3)
H5_66 H -0.0591 0.5772 1.0542
C6_66 C 0.0021(4) 0.6517(5) 1.0563(3)
C7_66 C 0.0564(4) 0.6817(4) 1.0592(2)
C8_66 C -0.0267(4) 0.6771(5) 1.0514(2)
C9_66 C 0.0001(4) 0.7314(5) 1.0490(2)
H9_66 H -0.0181 0.7488 1.0452
C10_66 C 0.0544(4) 0.7596(4) 1.05212(19)
N11_66 N 0.0814(4) 0.7347(4) 1.05695(17)
C_66 C 0.0851(4) 0.8153(4) 1.0490(2)
OB_66 O -0.0788(3) 0.6467(5) 1.0485(2)
O_66 O 0.0628(4) 0.8420(4) 1.04916(17)
CG_66 C -0.1081(5) 0.6728(6) 1.0451(4)
HG1_66 H -0.0974 0.6929 1.0311
HG2_66 H -0.1023 0.6967 1.0575
CD_66 C -0.1659(5) 0.6304(8) 1.0439(5)
HD_66 H -0.1763 0.6212 1.0597
CE1_66 C -0.2030(11) 0.6470(14) 1.0351(9)
HE1A_66 H -0.1964 0.6788 1.0425
HE1B_66 H -0.1980 0.6530 1.0191
HE1C_66 H -0.2386 0.6198 1.0380
CE2_66 C -0.1715(17) 0.5807(15) 1.0337(14)
HE2A_66 H -0.1460 0.5733 1.0404
HE2B_66 H -0.2063 0.5519 1.0366
HE2C_66 H -0.1657 0.5851 1.0177
N_67 N 0.1378(3) 0.8386(4) 1.0472(2)
H0_67 H 0.1483 0.8159 1.0467
C2_67 C 0.1771(4) 0.8872(4) 1.0460(2)
C3_67 C 0.1714(5) 0.9306(5) 1.0489(2)
H3_67 H 0.1376 0.9257 1.0505
C4_67 C 0.2143(5) 0.9817(5) 1.0497(2)
H4_67 H 0.2090 1.0101 1.0518
C5_67 C 0.2653(5) 0.9901(5) 1.0471(3)
H5_67 H 0.2943 1.0239 1.0480
C6_67 C 0.2716(4) 0.9468(4) 1.04334(19)
C7_67 C 0.2284(4) 0.8955(4) 1.0425(2)
C8_67 C 0.3217(4) 0.9531(4) 1.0394(2)
C9_67 C 0.3255(4) 0.9089(3) 1.0349(2)
H9_67 H 0.3587 0.9128 1.0325
C10_67 C 0.2814(3) 0.8586(3) 1.03392(19)
N11_67 N 0.2336(4) 0.8531(4) 1.03811(18)
C_67 C 0.2830(4) 0.8127(3) 1.0268(2)
OB_67 O 0.3631(3) 1.0029(3) 1.0394(2)
O_67 O 0.3259(3) 0.8145(3) 1.02404(17)
CG_67 C 0.4134(5) 1.0071(6) 1.0391(4)
N_68 N 0.2381(3) 0.7670(3) 1.02354(18)
H0_68 H 0.2088 0.7663 1.0259
C2_68 C 0.2361(4) 0.7187(3) 1.0161(3)
H2A_68 H 0.2542 0.7250 1.0018
H2B_68 H 0.2545 0.7090 1.0270
C7_68 C 0.1839(3) 0.6764(3) 1.0137(2)
C6_68 C 0.1731(3) 0.6246(3) 1.01751(19)
H6_68 H 0.2004 0.6186 1.0215
N11_68 N 0.1444(3) 0.6842(3) 1.00768(17)
C10_68 C 0.0943(3) 0.6446(4) 1.0053(2)
C_68 C 0.0544(4) 0.6571(4) 1.0000(2)
O_68 O 0.0078(3) 0.6216(3) 0.9992(2)
C9_68 C 0.0820(4) 0.5929(4) 1.0092(2)
H9_68 H 0.0474 0.5656 1.0077
C8_68 C 0.1220(4) 0.5819(4) 1.0153(2)
OB_68 O 0.1092(3) 0.5322(3) 1.02023(19)
HB_68 H 0.1358 0.5315 1.0240
N_69 N 0.0682(4) 0.7070(3) 0.99515(19)
H0_69 H 0.1017 0.7272 0.9939
C2_69 C 0.0422(4) 0.7324(4) 0.9919(2)
C3_69 C -0.0124(4) 0.7082(5) 0.9905(2)
H3_69 H -0.0326 0.6716 0.9908
C4_69 C -0.0368(5) 0.7382(5) 0.9887(2)
H4_69 H -0.0731 0.7217 0.9870
C5_69 C -0.0070(4) 0.7926(5) 0.9895(2)
H5_69 H -0.0239 0.8123 0.9894
C6_69 C 0.0477(4) 0.8182(4) 0.9906(2)
C7_69 C 0.0722(4) 0.7876(4) 0.9913(2)
C8_69 C 0.0792(4) 0.8730(4) 0.9916(2)
C9_69 C 0.1340(5) 0.8956(5) 0.9916(2)
H9_69 H 0.1555 0.9320 0.9922
C10_69 C 0.1564(4) 0.8630(4) 0.9907(2)
N11_69 N 0.1258(4) 0.8107(4) 0.99101(18)
C_69 C 0.2115(4) 0.8831(4) 0.9876(2)
OB_69 O 0.0544(4) 0.9012(3) 0.9922(2)
O_69 O 0.2421(4) 0.9318(3) 0.98951(17)
CG_69 C 0.0848(6) 0.9558(5) 0.9971(3)
HG1_69 H 0.1129 0.9621 1.0075
HG2_69 H 0.0628 0.9677 1.0042
CD_69 C 0.1080(6) 0.9864(5) 0.9753(3)
CE1_69 C 0.0659(6) 0.9713(5) 0.9569(3)
HE1A_69 H 0.0819 0.9913 0.9435
HE1B_69 H 0.0501 0.9344 0.9536
HE1C_69 H 0.0393 0.9788 0.9621
CE2_69 C 0.1376(17) 1.0457(6) 0.9805(6)
HE2A_69 H 0.1523 1.0652 0.9668
HE2B_69 H 0.1136 1.0555 0.9869
HE2C_69 H 0.1654 1.0536 0.9911
N_70 N 0.2289(3) 0.8510(3) 0.98079(19)
H0_70 H 0.2040 0.8188 0.9798
C2_70 C 0.2757(4) 0.8571(4) 0.97520(19)
C3_70 C 0.3233(4) 0.9040(4) 0.9776(2)
H3_70 H 0.3233 0.9343 0.9822
C4_70 C 0.3704(4) 0.9060(4) 0.9735(2)
H4_70 H 0.4019 0.9374 0.9755
C5_70 C 0.3712(4) 0.8610(4) 0.9662(2)
H5_70 H 0.4032 0.8627 0.9633
C6_70 C 0.3242(4) 0.8135(4) 0.9633(2)
C7_70 C 0.2760(4) 0.8118(4) 0.9673(2)
C8_70 C 0.3217(4) 0.7667(4) 0.9566(2)
C9_70 C 0.2727(4) 0.7215(4) 0.9539(2)
H9_70 H 0.2707 0.6899 0.9498
C10_70 C 0.2273(3) 0.7236(4) 0.9573(2)
N11_70 N 0.2293(4) 0.7680(3) 0.96403(18)
C_70 C 0.1756(3) 0.6801(4) 0.9531(2)
OB_70 O 0.3639(3) 0.7631(3) 0.9504(2)
HB_70 H 0.3906 0.7920 0.9518
O_70 O 0.1682(3) 0.6346(3) 0.95326(16)
N_71 N 0.1356(3) 0.6894(3) 0.94919(19)
H0_71 H 0.1456 0.7224 0.9488
C2_71 C 0.0838(3) 0.6586(3) 0.9458(2)
C3_71 C 0.0556(3) 0.6037(4) 0.9468(2)
H3_71 H 0.0735 0.5855 0.9493
C4_71 C 0.0009(4) 0.5756(4) 0.9443(3)
H4_71 H -0.0174 0.5392 0.9458
C5_71 C -0.0263(4) 0.6025(4) 0.9393(3)
H5_71 H -0.0627 0.5837 0.9375
C6_71 C 0.0012(3) 0.6574(4) 0.9370(2)
C7_71 C 0.0557(3) 0.6845(3) 0.9404(2)
C8_71 C -0.0247(4) 0.6857(4) 0.9325(2)
C9_71 C 0.0049(4) 0.7408(4) 0.9317(2)
H9_71 H -0.0114 0.7604 0.9288
C10_71 C 0.0588(3) 0.7657(3) 0.9354(2)
N11_71 N 0.0831(3) 0.7378(3) 0.9392(2)
C_71 C 0.0917(4) 0.8220(4) 0.9351(2)
OB_71 O -0.0772(3) 0.6571(3) 0.92894(19)
O_71 O 0.0712(3) 0.8505(3) 0.93564(18)
CG_71 C -0.1023(4) 0.6854(5) 0.9211(3)
HG1_71 H -0.0842 0.7057 0.9078
HG2_71 H -0.1003 0.7096 0.9327
CD_71 C -0.1601(5) 0.6468(6) 0.9153(3)
HD_71 H -0.1600 0.6265 0.9022
CE1_71 C -0.1864(7) 0.6079(7) 0.9343(3)
HE1A_71 H -0.1664 0.5910 0.9378
HE1B_71 H -0.1882 0.6261 0.9475
HE1C_71 H -0.2214 0.5819 0.9299
CE2_71 C -0.1876(7) 0.6768(8) 0.9080(4)
HE2A_71 H -0.1681 0.7005 0.8960
HE2B_71 H -0.2225 0.6524 0.9029
HE2C_71 H -0.1894 0.6966 0.9206
N_72 N 0.1437(3) 0.8434(3) 0.9326(2)
H0_72 H 0.1531 0.8201 0.9312
C2_72 C 0.1844(3) 0.8924(4) 0.93162(17)
C3_72 C 0.1814(5) 0.9368(4) 0.9364(2)
H3_72 H 0.1491 0.9340 0.9398
C4_72 C 0.2272(4) 0.9861(5) 0.9361(2)
H4_72 H 0.2248 1.0159 0.9392
C5_72 C 0.2764(5) 0.9918(4) 0.9315(2)
H5_72 H 0.3066 1.0248 0.9318
C6_72 C 0.2790(4) 0.9462(4) 0.92628(19)
C7_72 C 0.2332(4) 0.8974(4) 0.92592(18)
C8_72 C 0.3275(4) 0.9504(4) 0.9209(2)
C9_72 C 0.3276(5) 0.9042(4) 0.9151(2)
H9_72 H 0.3590 0.9054 0.9113
C10_72 C 0.2805(4) 0.8564(4) 0.9149(2)
N11_72 N 0.2350(4) 0.8538(4) 0.92071(18)
C_72 C 0.2800(6) 0.8104(5) 0.9083(3)
OB_72 O 0.3701(4) 0.9984(4) 0.9221(2)
O_72 O 0.3191(5) 0.8078(4) 0.9022(2)
CG_72 C 0.4201(5) 1.0039(8) 0.9174(4)
OT_74 O 0.2353(4) 0.7673(4) 0.9073(2)
CT_74 C 0.2332(10) 0.7205(8) 0.8980(5)
HT1_74 H 0.1976 0.6918 0.8983
HT2_74 H 0.2455 0.7271 0.8826
HT3_74 H 0.2551 0.7116 0.9068
Cl1_92 Cl 0.5366(4) 0.0605(4) 0.36509(17)
Cl2_92 Cl 0.5701(4) 0.1721(4) 0.36178(14)
Cl3_92 Cl 0.5461(3) 0.1204(4) 0.40616(13)
C1_92 C 0.5293(11) 0.1121(6) 0.3767(3)
H1_92 H 0.4925 0.1031 0.3751
Cl1_93 Cl 0.4626(4) 0.9394(4) 0.86552(17)
Cl2_93 Cl 0.4316(4) 0.8269(4) 0.86231(15)
Cl3_93 Cl 0.4534(3) 0.8797(4) 0.90587(13)
C1_93 C 0.4272(8) 0.8761(6) 0.8788(2)
H1_93 H 0.3901 0.8662 0.8802
Cl1_94 Cl -0.05147(18) 0.8324(2) 0.92952(8)
Cl2_94 Cl -0.0219(2) 0.82289(17) 0.88376(8)
Cl3_94 Cl -0.00648(17) 0.92342(16) 0.89980(9)
C1_94 C -0.0060(6) 0.8658(4) 0.90743(19)
H1_94 H 0.0294 0.8754 0.9127
C1_95 C 0.8661(4) -0.1300(5) 0.40761(18)
H1_95 H 0.8754 -0.1561 0.4127
Cl2_95 Cl 0.92330(15) -0.07119(14) 0.39965(9)
Cl1_95 Cl 0.8322(2) -0.11697(16) 0.42961(9)
Cl3_95 Cl 0.82264(17) -0.15445(19) 0.38381(8)
OB_47 O 0.1116(7) 0.7498(5) 0.7554(4)
CG_47 C 0.0569(9) 0.7295(9) 0.7602(10)
HG1_47 H 0.0419 0.7433 0.7495
HG2_47 H 0.0528 0.7401 0.7753
CD_47 C 0.0283(12) 0.6693(10) 0.7587(7)
HD_47 H 0.0393 0.6546 0.7710
CE1_47 C -0.0316(12) 0.6467(17) 0.7593(12)
HE1A_47 H -0.0413 0.6551 0.7736
HE1B_47 H -0.0417 0.6618 0.7473
HE1C_47 H -0.0492 0.6092 0.7575
CE2_47 C 0.0419(16) 0.6551(13) 0.7357(7)
HE2A_47 H 0.0245 0.6175 0.7342
HE2B_47 H 0.0304 0.6694 0.7239
HE2C_47 H 0.0793 0.6695 0.7347

#END
