
#######################################################################
#
#                 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_b144-squeezed
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   19.1113(13)
_cell_length_b                   28.614(2)
_cell_length_c                   35.750(3)
_cell_angle_alpha                71.488(2)
_cell_angle_beta                 81.839(2)
_cell_angle_gamma                75.011(2)
_cell_volume                     17869.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C10_1 C 0.2059(8) 0.7291(5) 0.4395(3)
H10A_1 H 0.1620 0.7519 0.4451
H10B_1 H 0.2123 0.6979 0.4605
H10C_1 H 0.2464 0.7441 0.4374
C_1 C 0.2013(9) 0.7187(5) 0.4000(4)
O_1 O 0.2527(7) 0.6897(5) 0.3861(3)
N_2 N 0.1425(6) 0.7438(3) 0.3815(2)
H0_2 H 0.1101 0.7629 0.3928
C2_2 C 0.1276(4) 0.7418(3) 0.3432(2)
H2A_2 H 0.1732 0.7326 0.3286
H2B_2 H 0.1022 0.7751 0.3282
C7_2 C 0.0824(4) 0.7041(3) 0.3473(2)
C6_2 C 0.0969(5) 0.6568(3) 0.3751(2)
H6_2 H 0.1343 0.6479 0.3918
N11_2 N 0.0310(3) 0.7176(2) 0.32199(14)
C10_2 C -0.0112(4) 0.6858(3) 0.32538(19)
C_2 C -0.0691(4) 0.7027(3) 0.29740(19)
O_2 O -0.1164(3) 0.67931(18) 0.30301(14)
C9_2 C -0.0012(5) 0.6377(3) 0.3530(2)
H9_2 H -0.0317 0.6164 0.3549
C8_2 C 0.0554(5) 0.6231(3) 0.3775(2)
OB_2 O 0.0690(4) 0.5766(3) 0.4047(2)
HB_2 H 0.0408 0.5604 0.4027
N_3 N -0.0680(3) 0.74702(17) 0.26823(13)
H0_3 H -0.0314 0.7596 0.2674
C2_3 C -0.1169(4) 0.7746(2) 0.23981(17)
C3_3 C -0.1807(4) 0.7630(3) 0.2373(2)
H3_3 H -0.1925 0.7340 0.2551
C4_3 C -0.2295(4) 0.7946(3) 0.2079(2)
H4_3 H -0.2729 0.7865 0.2063
C5_3 C -0.2111(3) 0.8372(2) 0.18202(18)
H5_3 H -0.2429 0.8582 0.1629
C6_3 C -0.1470(3) 0.8498(2) 0.18355(17)
C7_3 C -0.0990(3) 0.8179(2) 0.21231(16)
C8_3 C -0.1252(3) 0.8931(2) 0.15648(16)
C9_3 C -0.0603(3) 0.9029(2) 0.16039(15)
H9_3 H -0.0468 0.9320 0.1438
C10_3 C -0.0152(3) 0.8696(2) 0.18890(16)
N11_3 N -0.0338(3) 0.82745(17) 0.21492(12)
C_3 C 0.0559(3) 0.8792(2) 0.19065(15)
OB_3 O -0.17282(18) 0.92217(14) 0.12846(11)
O_3 O 0.0703(2) 0.91997(15) 0.17388(11)
CG_3 C -0.1559(3) 0.9669(2) 0.10209(15)
HG1_3 H -0.1096 0.9585 0.0878
HG2_3 H -0.1514 0.9890 0.1170
CD_3 C -0.2143(3) 0.9946(2) 0.07283(17)
HD_3 H -0.2179 0.9718 0.0580
CE1_3 C -0.2874(3) 1.0100(2) 0.09263(19)
HE1A_3 H -0.3013 0.9806 0.1109
HE1B_3 H -0.2853 1.0331 0.1067
HE1C_3 H -0.3225 1.0262 0.0730
CE2_3 C -0.1914(3) 1.0408(2) 0.04380(17)
HE2A_3 H -0.1445 1.0305 0.0313
HE2B_3 H -0.2262 1.0571 0.0241
HE2C_3 H -0.1890 1.0640 0.0577
N_4 N 0.1044(2) 0.83873(16) 0.21165(12)
H0_4 H 0.0895 0.8112 0.2221
C2_4 C 0.1753(3) 0.8367(2) 0.21815(15)
C3_4 C 0.2052(4) 0.8766(3) 0.2093(2)
H3_4 H 0.1782 0.9087 0.1971
C4_4 C 0.2776(4) 0.8706(3) 0.2183(2)
H4_4 H 0.2981 0.8985 0.2119
C5_4 C 0.3169(4) 0.8234(3) 0.2365(2)
H5_4 H 0.3645 0.8196 0.2420
C6_4 C 0.2881(3) 0.7811(3) 0.24685(16)
C7_4 C 0.2151(3) 0.7884(3) 0.23683(15)
C8_4 C 0.3250(4) 0.7308(3) 0.26653(19)
C9_4 C 0.2921(4) 0.6921(3) 0.27517(18)
H9_4 H 0.3155 0.6596 0.2889
C10_4 C 0.2248(4) 0.7015(2) 0.26356(15)
N11_4 N 0.1846(3) 0.74911(19) 0.24447(12)
C_4 C 0.1886(4) 0.6601(3) 0.26889(19)
OB_4 O 0.3953(3) 0.7261(2) 0.27545(15)
HB_4 H 0.4132 0.6963 0.2865
O_4 O 0.2108(3) 0.61744(19) 0.29386(13)
N_5 N 0.1313(3) 0.66955(18) 0.24765(13)
H0_5 H 0.1223 0.6992 0.2309
C2_5 C 0.0848(4) 0.6406(3) 0.2478(2)
C3_5 C 0.0831(5) 0.5933(3) 0.2760(2)
H3_5 H 0.1173 0.5778 0.2949
C4_5 C 0.0278(6) 0.5711(4) 0.2741(3)
H4_5 H 0.0274 0.5396 0.2923
C5_5 C -0.0251(6) 0.5898(4) 0.2489(3)
H5_5 H -0.0608 0.5724 0.2502
C6_5 C -0.0245(5) 0.6380(3) 0.2198(3)
C7_5 C 0.0316(4) 0.6611(3) 0.2197(2)
C8_5 C -0.0783(5) 0.6608(4) 0.1928(3)
C9_5 C -0.0735(4) 0.7054(3) 0.1647(2)
H9_5 H -0.1082 0.7210 0.1461
C10_5 C -0.0155(4) 0.7275(3) 0.1640(2)
N11_5 N 0.0354(3) 0.70610(19) 0.19094(15)
C_5 C -0.0070(4) 0.7728(3) 0.13542(19)
OB_5 O -0.1341(5) 0.6367(3) 0.1959(3)
O_5 O -0.0570(2) 0.79964(18) 0.11281(12)
CG_5 C -0.1930(7) 0.6664(6) 0.1710(4)
HG1_5 H -0.1802 0.6655 0.1440
HG2_5 H -0.2046 0.7013 0.1714
CD_5 C -0.2576(9) 0.6420(8) 0.1885(6)
HD_5 H -0.2424 0.6057 0.1912
CE1_5 C -0.2977(14) 0.6675(15) 0.1528(7)
HE1A_5 H -0.2711 0.6564 0.1311
HE1B_5 H -0.3445 0.6594 0.1571
HE1C_5 H -0.3038 0.7035 0.1467
CE2_5 C -0.2810(8) 0.6491(7) 0.2284(5)
HE2A_5 H -0.2453 0.6280 0.2467
HE2B_5 H -0.2861 0.6839 0.2268
HE2C_5 H -0.3268 0.6398 0.2372
N_6 N 0.0555(2) 0.78835(16) 0.13267(12)
H0_6 H 0.0862 0.7679 0.1492
C2_6 C 0.0796(3) 0.8301(2) 0.10881(16)
C3_6 C 0.0367(3) 0.8707(2) 0.08306(15)
H3_6 H -0.0107 0.8704 0.0801
C4_6 C 0.0657(4) 0.9120(2) 0.06170(17)
H4_6 H 0.0366 0.9386 0.0440
C5_6 C 0.1345(4) 0.9163(2) 0.06501(16)
H5_6 H 0.1516 0.9448 0.0504
C6_6 C 0.1773(4) 0.8755(2) 0.09154(15)
C7_6 C 0.1512(3) 0.83275(19) 0.11216(14)
C8_6 C 0.2483(4) 0.8757(2) 0.09712(17)
C9_6 C 0.2920(3) 0.8345(2) 0.12096(15)
H9_6 H 0.3389 0.8345 0.1252
C10_6 C 0.2617(3) 0.7920(2) 0.13882(14)
N11_6 N 0.1947(2) 0.79076(15) 0.13542(11)
C_6 C 0.3106(3) 0.7434(2) 0.16093(13)
OB_6 O 0.2712(3) 0.91805(18) 0.07668(14)
O_6 O 0.3716(2) 0.74137(14) 0.16865(10)
CG_6 C 0.3461(5) 0.9187(3) 0.0786(2)
HG1_6 H 0.3773 0.8891 0.0724
HG2_6 H 0.3540 0.9163 0.1054
CD_6 C 0.3671(7) 0.9639(5) 0.0517(5)
HD_6 H 0.3400 0.9931 0.0604
CE1_6 C 0.4525(7) 0.9604(6) 0.0517(5)
HE1A_6 H 0.4649 0.9542 0.0782
HE1B_6 H 0.4798 0.9333 0.0416
HE1C_6 H 0.4637 0.9918 0.0353
CE2_6 C 0.3522(9) 0.9732(8) 0.0115(4)
HE2A_6 H 0.3671 1.0033 -0.0047
HE2B_6 H 0.3785 0.9449 0.0024
HE2C_6 H 0.3011 0.9775 0.0099
N_7 N 0.2826(2) 0.70341(16) 0.16949(11)
H0_7 H 0.2386 0.7080 0.1639
C2_7 C 0.3217(3) 0.65200(17) 0.18778(13)
H2A_7 H 0.3337 0.6489 0.2140
H2B_7 H 0.3666 0.6440 0.1722
C7_7 C 0.2757(3) 0.61562(19) 0.19042(14)
C6_7 C 0.2897(4) 0.5685(2) 0.2181(2)
H6_7 H 0.3280 0.5586 0.2344
N11_7 N 0.2245(2) 0.63051(14) 0.16521(11)
C10_7 C 0.1813(3) 0.5992(2) 0.16767(14)
C_7 C 0.1243(3) 0.6163(2) 0.13887(15)
O_7 O 0.07731(19) 0.59241(13) 0.14301(10)
C9_7 C 0.1886(4) 0.5524(2) 0.19534(18)
H9_7 H 0.1569 0.5318 0.1972
C8_7 C 0.2451(4) 0.5366(3) 0.2205(2)
OB_7 O 0.2509(4) 0.4916(2) 0.2502(2)
HB_7 H 0.2181 0.4783 0.2493
N_8 N 0.12778(19) 0.66069(14) 0.11131(11)
H0_8 H 0.1653 0.6720 0.1113
C2_8 C 0.0791(3) 0.69050(18) 0.08310(14)
C3_8 C 0.0156(3) 0.6806(2) 0.07849(16)
H3_8 H 0.0048 0.6503 0.0943
C4_8 C -0.0346(3) 0.7134(2) 0.05129(17)
H4_8 H -0.0782 0.7056 0.0498
C5_8 C -0.0173(3) 0.7579(2) 0.02673(16)
H5_8 H -0.0497 0.7804 0.0085
C6_8 C 0.0490(3) 0.76911(18) 0.02937(13)
C7_8 C 0.0985(3) 0.73456(18) 0.05699(13)
C8_8 C 0.0691(3) 0.81261(18) 0.00508(14)
C9_8 C 0.1357(3) 0.82150(17) 0.00843(14)
H9_8 H 0.1492 0.8511 -0.0071
C10_8 C 0.1820(2) 0.78452(17) 0.03589(13)
N11_8 N 0.1651(2) 0.74224(13) 0.05980(10)
C_8 C 0.2548(2) 0.79148(18) 0.03738(12)
OB_8 O 0.01979(18) 0.84572(13) -0.01961(10)
O_8 O 0.27235(16) 0.83224(12) 0.02164(9)
CG_8 C 0.0379(3) 0.89259(19) -0.04471(16)
HG1_8 H 0.0761 0.8857 -0.0645
HG2_8 H 0.0547 0.9092 -0.0290
CD_8 C -0.0304(3) 0.9262(2) -0.06440(18)
HD_8 H -0.0473 0.9077 -0.0789
CE1_8 C -0.0906(4) 0.9388(2) -0.0337(2)
HE1A_8 H -0.1331 0.9601 -0.0469
HE1B_8 H -0.1020 0.9081 -0.0162
HE1C_8 H -0.0746 0.9563 -0.0188
CE2_8 C -0.0111(3) 0.9733(2) -0.09416(19)
HE2A_8 H -0.0538 0.9949 -0.1069
HE2B_8 H 0.0079 0.9911 -0.0807
HE2C_8 H 0.0248 0.9636 -0.1137
N_9 N 0.30184(19) 0.74869(13) 0.05703(10)
H0_9 H 0.2841 0.7222 0.0663
C2_9 C 0.3745(2) 0.74134(18) 0.06442(12)
C3_9 C 0.4113(3) 0.7798(2) 0.05482(14)
H3_9 H 0.3896 0.8128 0.0412
C4_9 C 0.4822(3) 0.7674(3) 0.06629(17)
H4_9 H 0.5077 0.7928 0.0601
C5_9 C 0.5163(3) 0.7181(2) 0.08669(16)
H5_9 H 0.5629 0.7112 0.0948
C6_9 C 0.4800(3) 0.6797(2) 0.09469(14)
C7_9 C 0.4086(3) 0.69062(19) 0.08351(12)
C8_9 C 0.5092(3) 0.6283(2) 0.11537(15)
C9_9 C 0.4706(3) 0.5915(2) 0.12172(14)
H9_9 H 0.4903 0.5581 0.1353
C10_9 C 0.4024(2) 0.60522(18) 0.10753(12)
N11_9 N 0.37002(19) 0.65465(15) 0.08877(9)
C_9 C 0.3611(3) 0.56811(19) 0.11044(13)
OB_9 O 0.57732(18) 0.61792(17) 0.12744(12)
HB_9 H 0.5899 0.5876 0.1390
O_9 O 0.37816(18) 0.52348(13) 0.13202(10)
N_10 N 0.3037(2) 0.58478(13) 0.08814(10)
H0_10 H 0.2967 0.6163 0.0749
C2_10 C 0.2536(3) 0.5606(2) 0.08256(16)
C3_10 C 0.2428(3) 0.5144(2) 0.10673(17)
H3_10 H 0.2737 0.4956 0.1268
C4_10 C 0.1847(4) 0.4954(2) 0.1010(2)
H4_10 H 0.1776 0.4641 0.1169
C5_10 C 0.1402(4) 0.5239(3) 0.0720(2)
H5_10 H 0.1010 0.5120 0.0690
C6_10 C 0.1498(3) 0.5709(2) 0.04576(18)
C7_10 C 0.2073(3) 0.5894(2) 0.05039(16)
C8_10 C 0.1024(3) 0.6020(3) 0.0151(2)
C9_10 C 0.1166(3) 0.6481(3) -0.00892(18)
H9_10 H 0.0861 0.6694 -0.0285
C10_10 C 0.1783(3) 0.6607(2) -0.00221(15)
N11_10 N 0.22291(19) 0.63235(16) 0.02660(12)
C_10 C 0.1973(3) 0.7087(2) -0.02860(14)
OB_10 O 0.0466(3) 0.5828(2) 0.01100(15)
O_10 O 0.15101(19) 0.74160(14) -0.04856(10)
CG_10 C -0.0067(5) 0.6162(4) -0.0164(3)
HG1_10 H 0.0174 0.6293 -0.0419
HG2_10 H -0.0321 0.6447 -0.0068
CD_10 C -0.0622(8) 0.5871(6) -0.0207(4)
HD_10 H -0.0779 0.5647 0.0044
CE1_10 C -0.1247(9) 0.6204(7) -0.0464(6)
HE1A_10 H -0.1566 0.6001 -0.0477
HE1B_10 H -0.1512 0.6466 -0.0350
HE1C_10 H -0.1056 0.6355 -0.0725
CE2_10 C -0.0066(8) 0.5575(6) -0.0486(5)
HE2A_10 H 0.0341 0.5358 -0.0341
HE2B_10 H -0.0310 0.5375 -0.0571
HE2C_10 H 0.0101 0.5816 -0.0713
N_11 N 0.2644(2) 0.71343(15) -0.02655(10)
H0_11 H 0.2924 0.6868 -0.0127
C2_11 C 0.2952(3) 0.75393(18) -0.04303(13)
C3_11 C 0.2582(3) 0.8019(2) -0.06414(13)
H3_11 H 0.2104 0.8073 -0.0700
C4_11 C 0.2930(4) 0.8409(2) -0.07617(14)
H4_11 H 0.2673 0.8725 -0.0903
C5_11 C 0.3641(4) 0.83652(19) -0.06875(15)
H5_11 H 0.3856 0.8641 -0.0769
C6_11 C 0.4024(3) 0.78727(18) -0.04792(13)
C7_11 C 0.3697(3) 0.74657(17) -0.03537(12)
C8_11 C 0.4745(3) 0.7781(2) -0.03941(15)
C9_11 C 0.5118(3) 0.72987(18) -0.02192(14)
H9_11 H 0.5608 0.7230 -0.0177
C10_11 C 0.4732(3) 0.69048(17) -0.01036(12)
N11_11 N 0.4038(2) 0.69775(12) -0.01675(9)
C_11 C 0.5125(3) 0.63818(17) 0.00794(13)
OB_11 O 0.5064(3) 0.81882(13) -0.05028(12)
O_11 O 0.57690(18) 0.62711(11) 0.01593(10)
CG_11 C 0.5807(9) 0.8100(7) -0.0392(8)
HG1_11 H 0.6138 0.7884 -0.0532
HG2_11 H 0.5836 0.7932 -0.0110
CD_11 C 0.6030(13) 0.8615(8) -0.0496(6)
HD_11 H 0.5641 0.8871 -0.0417
CE1_11 C 0.6749(14) 0.8555(13) -0.0319(7)
HE1A_11 H 0.6675 0.8474 -0.0036
HE1B_11 H 0.7111 0.8289 -0.0388
HE1C_11 H 0.6909 0.8866 -0.0421
CE2_11 C 0.6156(13) 0.8746(9) -0.0950(5)
HE2A_11 H 0.5710 0.8783 -0.1063
HE2B_11 H 0.6317 0.9057 -0.1051
HE2C_11 H 0.6519 0.8479 -0.1018
CE1_13 C 0.7169(4) 0.5281(4) -0.0006(2)
HE1A_13 H 0.6659 0.5404 -0.0041
HE1B_13 H 0.7397 0.5562 -0.0074
HE1C_13 H 0.7380 0.5070 -0.0173
CD_13 C 0.7285(5) 0.4976(4) 0.0423(3)
HD_13 H 0.7086 0.5202 0.0588
CE2_13 C 0.8082(4) 0.4784(3) 0.0478(2)
HE2A_13 H 0.8155 0.4591 0.0749
HE2B_13 H 0.8292 0.4573 0.0311
HE2C_13 H 0.8309 0.5065 0.0410
CG_13 C 0.6913(4) 0.4533(4) 0.0567(4)
HG1_13 H 0.7069 0.4313 0.0398
HG2_13 H 0.7029 0.4337 0.0835
OB_13 O 0.61466(14) 0.47526(10) 0.05483(8)
C9_13 C 0.5675(2) 0.44355(16) 0.06489(12)
C10_13 C 0.4934(2) 0.46545(15) 0.05918(10)
C11_13 C 0.4452(2) 0.43365(15) 0.07060(11)
H11_13 H 0.3961 0.4477 0.0670
C1_13 C 0.4615(3) 0.51946(16) 0.04020(12)
O1_13 O 0.39844(15) 0.53437(10) 0.02986(8)
N1_13 N 0.50440(19) 0.55181(13) 0.03427(10)
H1_13 H 0.5484 0.5417 0.0412
C8_13 C 0.5895(2) 0.39086(16) 0.08042(11)
H8_13 H 0.6388 0.3764 0.0830
C6_13 C 0.5417(2) 0.35947(15) 0.09200(11)
C2_13 C 0.5758(2) 0.30564(16) 0.10895(11)
O2_13 O 0.64002(15) 0.28858(10) 0.11066(8)
N2_13 N 0.52979(19) 0.27344(13) 0.12273(10)
H2_13 H 0.4837 0.2844 0.1208
C7_13 C 0.4676(2) 0.38208(16) 0.08713(12)
OI_13 O 0.41996(14) 0.35024(10) 0.10004(8)
CJ_13 C 0.3439(2) 0.37319(19) 0.09533(18)
HJ1_13 H 0.3340 0.3860 0.0676
HJ2_13 H 0.3285 0.4008 0.1070
CK_13 C 0.3048(10) 0.3304(7) 0.1171(6)
HK_13 H 0.2534 0.3478 0.1173
CM2_13 C 0.3198(8) 0.3097(6) 0.1605(4)
HM2A_13 H 0.3143 0.3373 0.1713
HM2B_13 H 0.2861 0.2893 0.1744
HM2C_13 H 0.3685 0.2894 0.1633
CM1_13 C 0.3094(14) 0.2962(10) 0.0930(8)
HM1A_13 H 0.2982 0.3158 0.0664
HM1B_13 H 0.3576 0.2753 0.0930
HM1C_13 H 0.2753 0.2752 0.1041
C10_21 C 0.4772(6) 0.2320(5) 0.5923(3)
H10A_21 H 0.5136 0.2189 0.6112
H10B_21 H 0.4534 0.2661 0.5918
H10C_21 H 0.4422 0.2114 0.5995
C_21 C 0.5129(6) 0.2315(4) 0.5514(4)
O_21 O 0.4796(4) 0.2465(3) 0.5197(3)
N_22 N 0.5811(4) 0.2112(3) 0.5485(2)
H0_22 H 0.6012 0.2014 0.5706
C2_22 C 0.6305(4) 0.2016(3) 0.51647(19)
H2A_22 H 0.6029 0.1998 0.4964
H2B_22 H 0.6628 0.1687 0.5260
C7_22 C 0.6759(4) 0.2395(3) 0.49736(19)
C6_22 C 0.6459(4) 0.2906(3) 0.4936(2)
H6_22 H 0.5992 0.3013 0.5041
N11_22 N 0.7436(3) 0.2212(2) 0.48346(14)
C10_22 C 0.7835(4) 0.2563(3) 0.46573(18)
C_22 C 0.8574(4) 0.2379(3) 0.45209(16)
O_22 O 0.9014(3) 0.2656(2) 0.44245(14)
C9_22 C 0.7583(5) 0.3077(3) 0.4601(2)
H9_22 H 0.7876 0.3303 0.4475
C8_22 C 0.6876(6) 0.3245(4) 0.4740(3)
OB_22 O 0.6645(4) 0.3760(2) 0.4681(3)
HB_22 H 0.6232 0.3824 0.4782
N_23 N 0.8770(3) 0.1884(2) 0.45178(12)
H0_23 H 0.8424 0.1726 0.4586
C2_23 C 0.9436(4) 0.1598(3) 0.44226(15)
C3_23 C 1.0052(4) 0.1771(3) 0.43045(17)
H3_23 H 1.0040 0.2109 0.4267
C4_23 C 1.0717(4) 0.1433(3) 0.42385(17)
H4_23 H 1.1135 0.1558 0.4161
C5_23 C 1.0764(4) 0.0942(3) 0.42832(17)
H5_23 H 1.1207 0.0730 0.4239
C6_23 C 1.0128(3) 0.0756(3) 0.43979(14)
C7_23 C 0.9450(3) 0.1087(3) 0.44648(13)
C8_23 C 1.0135(3) 0.0252(3) 0.44434(14)
C9_23 C 0.9504(3) 0.0069(2) 0.45579(12)
H9_23 H 0.9514 -0.0271 0.4604
C10_23 C 0.8844(3) 0.0425(2) 0.46023(13)
N11_23 N 0.8810(2) 0.09133(19) 0.45622(10)
C_23 C 0.8174(3) 0.0263(3) 0.46880(13)
OB_23 O 1.0784(2) -0.0045(2) 0.43578(11)
O_23 O 0.8147(2) -0.01835(17) 0.48134(10)
CG_23 C 1.0836(4) -0.0557(3) 0.4389(2)
HG1_23 H 1.0477 -0.0580 0.4234
HG2_23 H 1.0743 -0.0743 0.4663
CD_23 C 1.1596(4) -0.0786(3) 0.4239(2)
HD_23 H 1.1651 -0.0603 0.3958
CE1_23 C 1.2186(3) -0.0698(3) 0.44433(19)
HE1A_23 H 1.2116 -0.0342 0.4408
HE1B_23 H 1.2155 -0.0875 0.4720
HE1C_23 H 1.2655 -0.0822 0.4329
CE2_23 C 1.1625(4) -0.1324(3) 0.4266(2)
HE2A_23 H 1.2098 -0.1476 0.4173
HE2B_23 H 1.1527 -0.1509 0.4536
HE2C_23 H 1.1267 -0.1332 0.4106
N_24 N 0.7568(2) 0.06475(17) 0.46029(10)
H0_24 H 0.7659 0.0944 0.4514
C2_24 C 0.6849(3) 0.0651(3) 0.46316(14)
C3_24 C 0.6592(4) 0.0226(3) 0.47827(17)
H3_24 H 0.6900 -0.0093 0.4864
C4_24 C 0.5828(4) 0.0293(3) 0.48105(19)
H4_24 H 0.5638 0.0006 0.4912
C5_24 C 0.5349(4) 0.0754(4) 0.46973(18)
H5_24 H 0.4851 0.0775 0.4726
C6_24 C 0.5620(4) 0.1201(3) 0.45355(17)
C7_24 C 0.6378(3) 0.1134(3) 0.45010(15)
C8_24 C 0.5184(4) 0.1686(4) 0.44164(19)
C9_24 C 0.5494(4) 0.2085(3) 0.42581(18)
H9_24 H 0.5215 0.2415 0.4186
C10_24 C 0.6241(3) 0.1984(3) 0.42071(15)
N11_24 N 0.6690(3) 0.1540(2) 0.43251(12)
C_24 C 0.6599(4) 0.2385(3) 0.40071(17)
OB_24 O 0.4451(2) 0.1743(2) 0.44475(13)
HB_24 H 0.4352 0.1466 0.4547
O_24 O 0.6277(3) 0.2842(2) 0.39682(13)
N_25 N 0.7294(3) 0.2276(2) 0.38666(14)
H0_25 H 0.7457 0.1956 0.3903
C2_25 C 0.7795(4) 0.2538(3) 0.36848(18)
C3_25 C 0.7735(5) 0.3053(3) 0.3623(2)
H3_25 H 0.7303 0.3253 0.3695
C4_25 C 0.8324(6) 0.3269(4) 0.3453(2)
H4_25 H 0.8273 0.3611 0.3420
C5_25 C 0.8955(6) 0.3009(4) 0.3336(3)
H5_25 H 0.9332 0.3169 0.3221
C6_25 C 0.9038(5) 0.2495(4) 0.33887(18)
C7_25 C 0.8478(4) 0.2257(3) 0.35449(16)
C8_25 C 0.9690(5) 0.2199(4) 0.32904(19)
C9_25 C 0.9783(4) 0.1684(4) 0.33368(17)
H9_25 H 1.0225 0.1485 0.3275
C10_25 C 0.9151(4) 0.1479(3) 0.34861(14)
N11_25 N 0.8522(3) 0.1759(2) 0.35922(12)
C_25 C 0.9168(4) 0.0940(3) 0.35284(14)
OB_25 O 1.0246(4) 0.2446(3) 0.31644(18)
O_25 O 0.9753(2) 0.0617(2) 0.35189(11)
CG_25 C 1.0936(6) 0.2074(5) 0.3104(3)
HG1_25 H 1.1017 0.1778 0.3334
HG2_25 H 1.0929 0.1968 0.2873
CD_25 C 1.1501(11) 0.2370(11) 0.3048(8)
HD_25 H 1.1396 0.2670 0.2819
CE1_25 C 1.1380(13) 0.2544(12) 0.3435(9)
HE1A_25 H 1.1724 0.2741 0.3426
HE1B_25 H 1.0896 0.2746 0.3451
HE1C_25 H 1.1447 0.2252 0.3663
CE2_25 C 1.2266(12) 0.2048(12) 0.2978(10)
HE2A_25 H 1.2620 0.2245 0.2943
HE2B_25 H 1.2371 0.1754 0.3202
HE2C_25 H 1.2280 0.1945 0.2746
N_26 N 0.8526(3) 0.0803(2) 0.36004(12)
H0_26 H 0.8161 0.1055 0.3592
C2_26 C 0.8329(4) 0.0355(3) 0.36834(14)
C3_26 C 0.8820(4) -0.0107(3) 0.37427(15)
H3_26 H 0.9319 -0.0134 0.3722
C4_26 C 0.8521(5) -0.0532(3) 0.38361(18)
H4_26 H 0.8839 -0.0847 0.3874
C5_26 C 0.7805(4) -0.0513(3) 0.38745(16)
H5_26 H 0.7643 -0.0811 0.3943
C6_26 C 0.7296(4) -0.0039(3) 0.38096(14)
C7_26 C 0.7567(3) 0.0398(3) 0.36990(14)
C8_26 C 0.6517(4) 0.0025(3) 0.38436(14)
C9_26 C 0.6095(3) 0.0500(2) 0.37563(14)
H9_26 H 0.5592 0.0549 0.3778
C10_26 C 0.6414(3) 0.0915(2) 0.36335(12)
N11_26 N 0.7137(2) 0.08764(18) 0.36126(10)
C_26 C 0.5942(3) 0.1428(2) 0.35082(14)
OB_26 O 0.6280(3) -0.04126(18) 0.39542(12)
O_26 O 0.5276(2) 0.14998(14) 0.35577(9)
CG_26 C 0.5504(4) -0.0356(3) 0.40072(19)
HG1_26 H 0.5281 -0.0152 0.3762
HG2_26 H 0.5306 -0.0189 0.4209
CD_26 C 0.5342(5) -0.0892(4) 0.4133(3)
HD_26 H 0.5497 -0.1033 0.3911
CE1_26 C 0.5811(6) -0.1227(4) 0.4479(3)
HE1A_26 H 0.6314 -0.1241 0.4397
HE1B_26 H 0.5685 -0.1086 0.4697
HE1C_26 H 0.5725 -0.1562 0.4560
CE2_26 C 0.4526(5) -0.0816(4) 0.4198(3)
HE2A_26 H 0.4305 -0.0601 0.3959
HE2B_26 H 0.4398 -0.1138 0.4270
HE2C_26 H 0.4357 -0.0662 0.4407
N_27 N 0.6272(2) 0.18110(17) 0.33364(11)
H0_27 H 0.6738 0.1742 0.3301
C2_27 C 0.5884(3) 0.23326(19) 0.32084(14)
H2A_27 H 0.5616 0.2428 0.3435
H2B_27 H 0.5537 0.2369 0.3022
C7_27 C 0.6383(3) 0.2685(2) 0.30158(14)
C6_27 C 0.6163(3) 0.3186(2) 0.29799(18)
H6_27 H 0.5703 0.3314 0.3081
N11_27 N 0.7043(2) 0.24839(15) 0.28757(11)
C10_27 C 0.7491(3) 0.2800(2) 0.26894(14)
C_27 C 0.8199(3) 0.2571(3) 0.25324(14)
O_27 O 0.8676(2) 0.28251(16) 0.24134(10)
C9_27 C 0.7296(3) 0.3300(2) 0.26570(17)
H9_27 H 0.7623 0.3504 0.2541
C8_27 C 0.6618(4) 0.3505(3) 0.2795(2)
OB_27 O 0.6438(3) 0.40141(18) 0.2762(2)
HB_27 H 0.6027 0.4088 0.2863
N_28 N 0.8314(2) 0.20890(17) 0.25519(11)
H0_28 H 0.7939 0.1962 0.2634
C2_28 C 0.8917(3) 0.1756(2) 0.24660(14)
C3_28 C 0.9592(3) 0.1872(3) 0.23497(16)
H3_28 H 0.9642 0.2200 0.2306
C4_28 C 1.0187(4) 0.1500(4) 0.2299(2)
H4_28 H 1.0634 0.1583 0.2217
C5_28 C 1.0136(4) 0.1015(3) 0.23659(18)
H5_28 H 1.0548 0.0770 0.2334
C6_28 C 0.9460(3) 0.0882(3) 0.24843(15)
C7_28 C 0.8847(3) 0.1260(2) 0.25238(14)
C8_28 C 0.9350(4) 0.0380(3) 0.25599(15)
C9_28 C 0.8686(3) 0.0303(2) 0.26507(14)
H9_28 H 0.8619 -0.0023 0.2706
C10_28 C 0.8079(3) 0.0698(2) 0.26664(13)
N11_28 N 0.8158(2) 0.11685(18) 0.26146(10)
C_28 C 0.7344(3) 0.0620(2) 0.27266(13)
OB_28 O 0.9974(3) 0.0049(2) 0.25102(14)
O_28 O 0.7219(2) 0.01997(15) 0.28510(9)
CG_28 C 0.9940(5) -0.0472(3) 0.2580(2)
HG1_28 H 1.0358 -0.0637 0.2443
HG2_28 H 0.9508 -0.0477 0.2469
CD_28 C 0.9924(7) -0.0759(4) 0.2998(3)
HD_28 H 0.9449 -0.0649 0.3127
CE1_28 C 1.0049(8) -0.1328(4) 0.3020(3)
HE1A_28 H 1.0043 -0.1530 0.3292
HE1B_28 H 0.9671 -0.1371 0.2892
HE1C_28 H 1.0511 -0.1433 0.2889
CE2_28 C 1.0531(6) -0.0703(4) 0.3218(3)
HE2A_28 H 1.0497 -0.0897 0.3491
HE2B_28 H 1.0997 -0.0823 0.3099
HE2C_28 H 1.0472 -0.0353 0.3200
N_29 N 0.6812(2) 0.10590(14) 0.26305(10)
H0_29 H 0.6975 0.1329 0.2533
C2_29 C 0.6068(3) 0.1144(2) 0.26617(13)
C3_29 C 0.5685(3) 0.0775(2) 0.28127(14)
H3_29 H 0.5929 0.0437 0.2897
C4_29 C 0.4926(4) 0.0904(3) 0.28402(16)
H4_29 H 0.4670 0.0650 0.2938
C5_29 C 0.4561(4) 0.1392(3) 0.27263(17)
H5_29 H 0.4057 0.1470 0.2762
C6_29 C 0.4927(3) 0.1786(3) 0.25544(14)
C7_29 C 0.5689(3) 0.1656(2) 0.25196(13)
C8_29 C 0.4595(3) 0.2293(3) 0.24227(17)
C9_29 C 0.4992(3) 0.2653(2) 0.22522(15)
H9_29 H 0.4765 0.2995 0.2169
C10_29 C 0.5761(3) 0.2489(2) 0.22066(13)
N11_29 N 0.60953(19) 0.20023(15) 0.23393(10)
C_29 C 0.6218(3) 0.2856(2) 0.20104(13)
OB_29 O 0.3848(2) 0.24194(19) 0.24710(13)
HB_29 H 0.3703 0.2727 0.2383
O_29 O 0.5962(2) 0.33139(13) 0.19192(10)
N_30 N 0.6902(2) 0.26338(14) 0.19127(11)
H0_30 H 0.7007 0.2309 0.2005
C2_30 C 0.7456(3) 0.2831(2) 0.16948(14)
C3_30 C 0.7495(4) 0.3324(2) 0.16098(16)
H3_30 H 0.7118 0.3556 0.1693
C4_30 C 0.8118(4) 0.3477(3) 0.13928(18)
H4_30 H 0.8141 0.3814 0.1332
C5_30 C 0.8689(4) 0.3145(3) 0.12703(17)
H5_30 H 0.9093 0.3256 0.1130
C6_30 C 0.8659(4) 0.2644(3) 0.13568(15)
C7_30 C 0.8048(3) 0.2484(2) 0.15572(13)
C8_30 C 0.9241(4) 0.2277(3) 0.12437(16)
C9_30 C 0.9157(3) 0.1789(3) 0.13316(15)
H9_30 H 0.9528 0.1543 0.1262
C10_30 C 0.8530(3) 0.1667(2) 0.15207(13)
N11_30 N 0.7976(2) 0.20021(18) 0.16353(11)
C_30 C 0.8424(3) 0.1162(2) 0.15924(12)
O_30 O 0.8934(2) 0.08070(16) 0.15494(11)
OB_30 O 0.9818(3) 0.2451(2) 0.10440(13)
CG_30 C 1.0402(4) 0.2064(4) 0.0916(3)
HG1_30 H 1.0563 0.1778 0.1143
HG2_30 H 1.0221 0.1942 0.0733
CD_30 C 1.1000(6) 0.2295(5) 0.0727(4)
HD_30 H 1.0827 0.2599 0.0511
CE1_30 C 1.1316(7) 0.2439(7) 0.1035(5)
HE1A_30 H 1.1715 0.2593 0.0913
HE1B_30 H 1.0948 0.2673 0.1138
HE1C_30 H 1.1485 0.2140 0.1246
CE2_30 C 1.1579(5) 0.1925(4) 0.0567(3)
HE2A_30 H 1.1975 0.2081 0.0442
HE2B_30 H 1.1751 0.1630 0.0780
HE2C_30 H 1.1380 0.1830 0.0378
N_31 N 0.7743(2) 0.10969(17) 0.16984(11)
H0_31 H 0.7431 0.1370 0.1710
C2_31 C 0.7441(3) 0.06768(19) 0.17933(13)
C3_31 C 0.7866(3) 0.0186(2) 0.18793(14)
H3_31 H 0.8371 0.0121 0.1864
C4_31 C 0.7496(4) -0.0205(2) 0.19897(15)
H4_31 H 0.7772 -0.0535 0.2055
C5_31 C 0.6764(4) -0.0137(2) 0.20080(17)
H5_31 H 0.6557 -0.0416 0.2082
C6_31 C 0.6311(4) 0.03599(19) 0.19141(14)
C7_31 C 0.6693(3) 0.07694(18) 0.17985(12)
C8_31 C 0.5567(4) 0.0477(2) 0.19224(18)
C9_31 C 0.5189(3) 0.09822(19) 0.18029(13)
H9_31 H 0.4686 0.1067 0.1801
C10_31 C 0.5582(3) 0.13522(18) 0.16872(13)
N11_31 N 0.6315(2) 0.12740(13) 0.16829(10)
C_31 C 0.5191(3) 0.18776(18) 0.15310(13)
OB_31 O 0.5259(3) 0.00747(17) 0.20367(17)
O_31 O 0.45277(19) 0.20069(12) 0.15212(9)
CG_31 C 0.4462(5) 0.0190(3) 0.2039(4)
HG1_31 H 0.4297 0.0471 0.1810
HG2_31 H 0.4247 0.0284 0.2275
CD_31 C 0.4228(10) -0.0288(6) 0.2030(6)
HD_31 H 0.3697 -0.0207 0.2032
CE1_31 C 0.4536(14) -0.0550(7) 0.1708(7)
HE1A_31 H 0.4397 -0.0322 0.1454
HE1B_31 H 0.5056 -0.0646 0.1708
HE1C_31 H 0.4348 -0.0847 0.1760
CE2_31 C 0.4446(8) -0.0646(6) 0.2434(6)
HE2A_31 H 0.4251 -0.0480 0.2634
HE2B_31 H 0.4258 -0.0943 0.2488
HE2C_31 H 0.4965 -0.0742 0.2436
NNN_41 N 0.47344(18) 0.60378(13) 0.01592(9)
HNN_41 H 0.4289 0.6129 0.0100
NNN_42 N 0.5602(2) 0.22198(13) 0.14014(10)
HNN_42 H 0.6062 0.2122 0.1426
CG_11 C 0.5772(10) 0.8174(9) -0.0454(10)
HG1_11 H 0.6112 0.7975 -0.0606
HG2_11 H 0.5880 0.8039 -0.0178
CD_11 C 0.5780(14) 0.8748(9) -0.0621(9)
HD_11 H 0.5643 0.8908 -0.0894
CE1_11 C 0.5285(12) 0.8982(7) -0.0314(8)
HE1A_11 H 0.4788 0.8998 -0.0344
HE1B_11 H 0.5412 0.8777 -0.0052
HE1C_11 H 0.5348 0.9318 -0.0356
CE2_11 C 0.6551(13) 0.8737(11) -0.0554(13)
HE2A_11 H 0.6881 0.8594 -0.0739
HE2B_11 H 0.6598 0.9076 -0.0593
HE2C_11 H 0.6662 0.8535 -0.0290
CE1_13 C 0.7238(15) 0.5129(11) 0.0717(9)
HE1A_13 H 0.7286 0.4877 0.0971
HE1B_13 H 0.7586 0.5332 0.0680
HE1C_13 H 0.6757 0.5341 0.0706
CD_13 C 0.7372(17) 0.4873(14) 0.0397(10)
HD_13 H 0.7871 0.4669 0.0413
CE2_13 C 0.731(3) 0.5235(18) -0.0019(10)
HE2A_13 H 0.7402 0.5045 -0.0206
HE2B_13 H 0.6830 0.5449 -0.0043
HE2C_13 H 0.7659 0.5440 -0.0070
CG_13 C 0.6873(9) 0.4509(10) 0.0459(12)
HG1_13 H 0.6895 0.4409 0.0221
HG2_13 H 0.7031 0.4207 0.0674
CK_13 C 0.3033(9) 0.3298(7) 0.1116(6)
HK1_13 H 0.3103 0.3140 0.1399
CM2_13 C 0.3302(12) 0.2908(8) 0.0901(7)
HM2D_13 H 0.3044 0.2643 0.1006
HM2E_13 H 0.3224 0.3062 0.0625
HM2F_13 H 0.3811 0.2769 0.0934
CM1_13 C 0.2221(6) 0.3547(5) 0.1055(6)
HM1D_13 H 0.2060 0.3796 0.1195
HM1E_13 H 0.2156 0.3707 0.0778
HM1F_13 H 0.1942 0.3293 0.1153

#END
