
#######################################################################
#
#                 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_platon2_sq
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   28.125(6)
_cell_length_b                   30.271(6)
_cell_length_c                   35.821(7)
_cell_angle_alpha                69.22(3)
_cell_angle_beta                 80.81(3)
_cell_angle_gamma                88.35(3)
_cell_volume                     28134.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.6310(7) -0.1736(4) 0.1891(4)
H1 H 0.6112 -0.1575 0.1738
O2 O 0.6404(6) -0.2429(6) 0.2391(5)
O3 O 0.5310(7) -0.2549(6) 0.3380(6)
O7 O 0.8369(5) -0.0546(5) 0.2344(4)
O8 O 0.6834(5) 0.2293(4) 0.0632(3)
O14 O 0.6066(4) 0.0352(4) 0.0949(3)
O15 O 0.3630(10) -0.0989(9) 0.1854(7)
N15 N 0.5683(6) -0.0280(6) 0.0901(5)
H15 H 0.5664 -0.0583 0.0981
C15 C 0.6000(8) -0.0093(7) 0.0993(6)
C20 C 0.402(2) -0.0906(11) 0.1726(10)
C21 C 0.5537(10) -0.2194(19) 0.3147(16)
N21 N 0.4439(6) -0.1059(5) 0.1908(4)
H21 H 0.4713 -0.0926 0.1778
C23 C 0.6604(7) 0.1924(8) 0.0894(8)
C24 C 0.3919(11) 0.1062(10) 0.2233(8)
C25 C 0.4673(7) -0.0903(6) 0.4395(6)
N27 N 0.6711(7) 0.1545(5) 0.1152(4)
H27 H 0.6492 0.1348 0.1317
O27 O 0.5152(5) -0.0898(3) 0.4414(4)
C27 C 0.5777(8) -0.1030(6) 0.4742(5)
H27A H 0.5771 -0.0698 0.4698
H27B H 0.5922 -0.1193 0.4977
H27C H 0.5962 -0.1077 0.4510
N26 N 0.7512(6) -0.0562(6) 0.2319(5)
H26 H 0.7308 -0.0402 0.2173
O26 O 0.4292(5) -0.1128(4) 0.4563(4)
C26 C 0.4984(7) -0.1051(5) 0.5131(5)
H26A H 0.5056 -0.0720 0.5056
H26B H 0.4644 -0.1101 0.5155
H26C H 0.5087 -0.1222 0.5385
N31 N 0.4366(8) 0.1124(6) 0.2131(6)
H31 H 0.4566 0.0972 0.2286
C58 C 0.6133(8) -0.2172(12) 0.2184(11)
O19 O 0.3563(6) 0.1234(5) 0.2089(4)
N22 N 0.5355(7) -0.1802(6) 0.2840(6)
H22 H 0.5538 -0.1561 0.2691
C22 C 0.7989(11) -0.0371(5) 0.2246(6)
N35 N 0.4668(7) -0.0553(7) 0.4030(6)
H35 H 0.4945 -0.0446 0.3889
C35 C 0.5250(8) -0.1227(6) 0.4807(5)
C39 C 0.5176(5) -0.1723(5) 0.4878(4)
H39A H 0.5248 -0.1909 0.5140
H39B H 0.4847 -0.1782 0.4865
H39C H 0.5385 -0.1806 0.4675
C1_27 C 0.4749(5) -0.1887(4) 0.1493(3)
C2_27 C 0.4278(6) -0.1987(5) 0.1471(4)
H2_27 H 0.4139 -0.1807 0.1248
C3_27 C 0.4013(4) -0.2354(6) 0.1781(5)
H3_27 H 0.3698 -0.2420 0.1766
C4_27 C 0.4221(4) -0.2621(4) 0.2115(5)
H4_27 H 0.4044 -0.2867 0.2323
C5_27 C 0.4692(4) -0.2522(3) 0.2138(3)
C6_27 C 0.4957(4) -0.2155(3) 0.1827(3)
N7_27 N 0.5428(4) -0.2056(3) 0.1849(4)
C8_27 C 0.5636(4) -0.2324(4) 0.2183(4)
C9_27 C 0.5371(5) -0.2691(4) 0.2494(3)
H9_27 H 0.5510 -0.2870 0.2717
C10_27 C 0.4900(5) -0.2790(3) 0.2471(3)
O11_27 O 0.4635(6) -0.3177(5) 0.2832(5)
N16_27 N 0.4935(8) -0.1493(6) 0.1122(8)
O17_27 O 0.5281(6) -0.1277(4) 0.1198(4)
O18_27 O 0.4893(8) -0.1459(6) 0.0792(5)
C1_28 C 0.6766(5) -0.1540(3) 0.1822(2)
C2_28 C 0.7171(6) -0.1767(3) 0.1967(2)
H2_28 H 0.7146 -0.2081 0.2141
C3_28 C 0.7614(5) -0.1525(5) 0.1853(3)
H3_28 H 0.7885 -0.1677 0.1950
C4_28 C 0.7652(4) -0.1056(5) 0.1593(3)
H4_28 H 0.7948 -0.0894 0.1516
C5_28 C 0.7247(3) -0.0829(3) 0.1447(2)
C6_28 C 0.6804(3) -0.1071(3) 0.15616(19)
N7_28 N 0.6399(3) -0.0844(4) 0.1416(3)
C8_28 C 0.6436(4) -0.0375(4) 0.1156(3)
C9_28 C 0.6879(5) -0.0134(3) 0.1041(2)
H9_28 H 0.6905 0.0180 0.0867
C10_28 C 0.7284(4) -0.0360(3) 0.1187(3)
O11_28 O 0.7753(4) -0.0192(4) 0.1078(3)
C1_29 C 0.5336(4) -0.0003(4) 0.0660(4)
C2_29 C 0.5471(5) 0.0339(4) 0.0279(4)
H2_29 H 0.5796 0.0414 0.0177
C3_29 C 0.5122(6) 0.0568(3) 0.0050(3)
H3_29 H 0.5212 0.0796 -0.0204
C4_29 C 0.4637(5) 0.0455(3) 0.0203(3)
H4_29 H 0.4403 0.0608 0.0050
C5_29 C 0.4501(4) 0.0113(3) 0.0584(3)
C6_29 C 0.4851(4) -0.0116(3) 0.0812(3)
N7_29 N 0.4716(5) -0.0458(3) 0.1193(3)
C8_29 C 0.4231(5) -0.0571(3) 0.1345(3)
C9_29 C 0.3881(4) -0.0342(4) 0.1117(4)
H9_29 H 0.3556 -0.0418 0.1219
C10_29 C 0.4016(4) 0.0000(4) 0.0736(4)
O11_29 O 0.3726(4) 0.0211(3) 0.0470(3)
C1_30 C 0.4430(6) -0.1407(3) 0.2283(3)
C2_30 C 0.4024(4) -0.1673(5) 0.2519(5)
H2_30 H 0.3729 -0.1623 0.2427
C3_30 C 0.4058(5) -0.2015(4) 0.2894(5)
H3_30 H 0.3786 -0.2193 0.3052
C4_30 C 0.4498(7) -0.2090(4) 0.3033(3)
H4_30 H 0.4521 -0.2319 0.3284
C5_30 C 0.4905(5) -0.1824(5) 0.2796(4)
N6_30 N 0.4871(5) -0.1482(4) 0.2422(4)
N1_31 N 0.6252(6) -0.1657(8) 0.2888(6)
C2_31 C 0.6029(10) -0.2066(6) 0.3149(5)
C3_31 C 0.6360(7) -0.2401(6) 0.3406(5)
H3_31 H 0.6244 -0.2699 0.3581
C4_31 C 0.6833(9) -0.2266(8) 0.3380(6)
C5_31 C 0.7065(13) -0.1853(8) 0.3114(6)
C6_31 C 0.6720(12) -0.1535(7) 0.2870(5)
N7_31 N 0.6950(8) -0.1104(6) 0.2617(5)
C8_31 C 0.7367(14) -0.0977(11) 0.2605(8)
C9_31 C 0.7715(8) -0.1299(11) 0.2818(9)
H9_31 H 0.8042 -0.1222 0.2778
C10_31 C 0.7518(9) -0.1720(8) 0.3081(6)
H10_31 H 0.7712 -0.1927 0.3247
O11_31 O 0.7131(4) -0.2581(4) 0.3662(3)
N1_32 N 0.7589(5) 0.0330(3) 0.1846(2)
C2_32 C 0.8013(6) 0.0110(3) 0.1951(3)
C3_32 C 0.8455(5) 0.0341(5) 0.1767(4)
H3_32 H 0.8739 0.0194 0.1837
C4_32 C 0.8472(3) 0.0793(5) 0.1477(4)
C5_32 C 0.8048(3) 0.1014(3) 0.1371(2)
C6_32 C 0.7606(3) 0.0782(3) 0.1556(2)
N7_32 N 0.7182(3) 0.1003(4) 0.1450(3)
C8_32 C 0.7199(4) 0.1455(4) 0.1161(3)
C9_32 C 0.7641(5) 0.1686(3) 0.0976(3)
H9_32 H 0.7653 0.1989 0.0782
C10_32 C 0.8066(4) 0.1466(3) 0.1082(3)
H10_32 H 0.8361 0.1621 0.0958
O11_32 O 0.8896(5) 0.1088(4) 0.1249(4)
N1_33 N 0.5791(4) 0.1722(3) 0.1277(3)
C2_33 C 0.6065(4) 0.2017(4) 0.0922(4)
C3_33 C 0.5840(5) 0.2332(3) 0.0620(3)
H3_33 H 0.6023 0.2530 0.0383
C4_33 C 0.5340(5) 0.2351(3) 0.0674(3)
C5_33 C 0.5066(4) 0.2056(2) 0.1029(3)
C6_33 C 0.5291(4) 0.1741(2) 0.1330(2)
N7_33 N 0.5017(5) 0.1445(3) 0.1685(3)
C8_33 C 0.4517(5) 0.1464(4) 0.1739(3)
C9_33 C 0.4292(4) 0.1779(4) 0.1437(4)
H9_33 H 0.3958 0.1792 0.1472
C10_33 C 0.4566(4) 0.2075(4) 0.1082(4)
H10_33 H 0.4415 0.2285 0.0880
O11_33 O 0.5077(5) 0.2688(5) 0.0410(4)
N1_34 N 0.4107(4) 0.0503(3) 0.2881(3)
C2_34 C 0.3734(6) 0.0666(3) 0.2659(3)
C3_34 C 0.3269(5) 0.0481(4) 0.2819(4)
H3_34 H 0.3019 0.0590 0.2671
C4_34 C 0.3176(3) 0.0133(4) 0.3202(4)
C5_34 C 0.3548(3) -0.0030(3) 0.3424(3)
C6_34 C 0.4014(3) 0.0155(3) 0.3263(3)
N7_34 N 0.4386(3) -0.0009(4) 0.3485(4)
C8_34 C 0.4293(5) -0.0357(4) 0.3868(4)
C9_34 C 0.3828(6) -0.0542(3) 0.4028(3)
H9_34 H 0.3765 -0.0774 0.4284
C10_34 C 0.3455(5) -0.0378(4) 0.3806(3)
H10_34 H 0.3143 -0.0502 0.3913
O11_34 O 0.2705(5) -0.0040(4) 0.3304(4)
C1_47 C 0.4903(10) -0.3409(10) 0.3118(8)
H1A_47 H 0.5214 -0.3245 0.3052
H1B_47 H 0.4747 -0.3395 0.3375
C2_47 C 0.4966(12) -0.3794(11) 0.3155(8)
H2_47 H 0.5290 -0.3789 0.3005
C3_47 C 0.5013(8) -0.4100(8) 0.3597(7)
H3A_47 H 0.5065 -0.4422 0.3617
H3B_47 H 0.5280 -0.3983 0.3675
H3C_47 H 0.4722 -0.4085 0.3773
C4_47 C 0.4652(8) -0.4091(7) 0.2998(6)
H4A_47 H 0.4770 -0.4406 0.3063
H4B_47 H 0.4322 -0.4103 0.3124
H4C_47 H 0.4673 -0.3945 0.2710
C1_48 C 0.7864(5) 0.0309(5) 0.0726(4)
H1A_48 H 0.7748 0.0320 0.0481
H1B_48 H 0.7730 0.0565 0.0808
C2_48 C 0.8397(6) 0.0313(6) 0.0677(5)
H2_48 H 0.8533 0.0282 0.0920
C3_48 C 0.8605(6) -0.0002(6) 0.0453(5)
H3A_48 H 0.8950 0.0008 0.0426
H3B_48 H 0.8486 -0.0321 0.0600
H3C_48 H 0.8512 0.0104 0.0189
C4_48 C 0.8457(8) 0.0798(8) 0.0348(7)
H4A_48 H 0.8794 0.0882 0.0263
H4B_48 H 0.8317 0.0793 0.0122
H4C_48 H 0.8299 0.1026 0.0451
C1_49 C 0.3191(5) 0.0159(5) 0.0587(4)
H1A_49 H 0.3082 0.0266 0.0811
H1B_49 H 0.3083 -0.0167 0.0662
C2_49 C 0.3004(7) 0.0483(7) 0.0194(5)
H2_49 H 0.3096 0.0817 0.0115
C3_49 C 0.3091(5) 0.0303(5) -0.0156(4)
H3A_49 H 0.3422 0.0363 -0.0282
H3B_49 H 0.3019 -0.0031 -0.0056
H3C_49 H 0.2886 0.0463 -0.0350
C4_49 C 0.2501(10) 0.0379(9) 0.0366(8)
H4A_49 H 0.2426 0.0487 0.0590
H4B_49 H 0.2306 0.0538 0.0164
H4C_49 H 0.2439 0.0045 0.0457
C1_50 C 0.6853(5) -0.3003(4) 0.3993(4)
H1A_50 H 0.6597 -0.2902 0.4158
H1B_50 H 0.6719 -0.3210 0.3880
C2_50 C 0.7239(7) -0.3236(6) 0.4227(5)
H2_50 H 0.7526 -0.3278 0.4049
C3_50 C 0.7053(6) -0.3701(6) 0.4548(5)
H3A_50 H 0.7306 -0.3847 0.4697
H3B_50 H 0.6787 -0.3646 0.4729
H3C_50 H 0.6948 -0.3905 0.4423
C4_50 C 0.7355(8) -0.2913(7) 0.4458(6)
H4A_50 H 0.7605 -0.3050 0.4615
H4B_50 H 0.7462 -0.2606 0.4268
H4C_50 H 0.7071 -0.2884 0.4635
C1_51 C 0.9327(7) 0.0905(6) 0.1348(5)
H1A_51 H 0.9576 0.1054 0.1119
H1B_51 H 0.9316 0.0571 0.1387
C2_51 C 0.9471(8) 0.0951(7) 0.1698(6)
H2_51 H 0.9253 0.0778 0.1948
C3_51 C 0.9994(9) 0.0845(9) 0.1734(8)
H3A_51 H 1.0065 0.0883 0.1975
H3B_51 H 1.0053 0.0526 0.1748
H3C_51 H 1.0196 0.1059 0.1502
C4_51 C 0.9514(7) 0.1540(6) 0.1617(6)
H4A_51 H 0.9611 0.1582 0.1847
H4B_51 H 0.9749 0.1690 0.1381
H4C_51 H 0.9207 0.1678 0.1575
C1_52 C 0.5424(8) 0.2936(7) 0.0064(7)
H1A_52 H 0.5724 0.2770 0.0087
H1B_52 H 0.5483 0.3248 0.0069
C2_52 C 0.528(3) 0.299(2) -0.0349(16)
H2_52 H 0.5555 0.3051 -0.0569
C3_52 C 0.484(3) 0.274(2) -0.041(2)
H3A_52 H 0.4929 0.2436 -0.0419
H3B_52 H 0.4583 0.2697 -0.0182
H3C_52 H 0.4728 0.2928 -0.0653
C4_52 C 0.5019(16) 0.3432(14) -0.0342(13)
H4A_52 H 0.4876 0.3565 -0.0583
H4B_52 H 0.4771 0.3352 -0.0109
H4C_52 H 0.5242 0.3659 -0.0330
C1_53 C 0.2338(7) 0.0129(7) 0.3065(6)
H1A_53 H 0.2433 0.0129 0.2792
H1B_53 H 0.2242 0.0443 0.3054
C2_53 C 0.1941(12) -0.0251(12) 0.3312(10)
H2_53 H 0.1756 -0.0243 0.3566
C3_53 C 0.171(2) -0.013(2) 0.2931(15)
H3A_53 H 0.1563 0.0175 0.2876
H3B_53 H 0.1947 -0.0120 0.2706
H3C_53 H 0.1462 -0.0364 0.2972
C4_53 C 0.2102(10) -0.0729(9) 0.3267(8)
H4A_53 H 0.2275 -0.0901 0.3482
H4B_53 H 0.1824 -0.0912 0.3279
H4C_53 H 0.2308 -0.0668 0.3012
O1 O 0.6296(4) 0.2594(4) 0.2558(3)
C4A C 0.6673(8) 0.1367(7) -0.0428(7)
H4A1 H 0.6655 0.1028 -0.0332
H4A2 H 0.6361 0.1489 -0.0477
H4A3 H 0.6899 0.1482 -0.0675
C1A C 0.6843(10) 0.1533(10) -0.0102(7)
N3 N 0.6030(5) 0.1942(5) 0.3108(4)
H3 H 0.5771 0.1830 0.3275
N4 N 0.5012(7) 0.0660(5) 0.4024(4)
H4 H 0.5067 0.0901 0.3803
O5 O 0.3715(6) 0.1812(6) 0.2767(5)
C6 C 0.5982(9) 0.2375(9) 0.2791(6)
C8 C 0.5351(9) 0.0435(6) 0.4184(7)
C9 C 0.4003(11) 0.1597(8) 0.2971(7)
C11 C 0.6325(10) 0.2395(9) 0.1728(7)
O11 O 0.5379(4) 0.0103(4) 0.4458(4)
O16 O 0.6250(4) 0.2734(4) 0.1420(4)
N18 N 0.4475(7) 0.1645(5) 0.2832(5)
H18 H 0.4671 0.1463 0.2973
N24 N 0.5937(7) 0.2148(5) 0.1973(5)
H24 H 0.6020 0.1876 0.2125
C28 C 0.7837(11) 0.0113(8) 0.2984(7)
O32 O 0.8256(5) 0.0172(6) 0.2924(5)
O33 O 0.3155(6) 0.0085(6) 0.2054(5)
N33 N 0.5570(7) -0.1127(6) 0.3513(5)
H33 H 0.5483 -0.0870 0.3343
C34 C 0.3609(11) 0.0181(8) 0.1916(7)
N34 N 0.3980(5) -0.0079(5) 0.2139(5)
H34 H 0.4276 -0.0009 0.2026
O36 O 0.5795(6) 0.1805(5) -0.0127(4)
N36 N 0.5635(6) 0.1241(5) 0.0516(5)
H36 H 0.5756 0.1031 0.0706
C38 C 0.5953(13) 0.1529(13) 0.0174(7)
O38 O 0.6371(6) 0.1394(6) 0.0225(6)
O31 O 0.5289(7) -0.1850(5) 0.3904(6)
C2A C 0.7238(7) 0.1204(7) 0.0078(6)
H2A1 H 0.7121 0.0882 0.0176
H2A2 H 0.7516 0.1244 -0.0127
H2A3 H 0.7325 0.1279 0.0297
N30 N 0.7535(6) 0.0420(6) 0.2833(4)
H30 H 0.7238 0.0344 0.2932
C30 C 0.5270(10) -0.1505(10) 0.3714(8)
C3A C 0.6854(8) 0.2004(7) -0.0270(6)
H3A1 H 0.6549 0.2107 -0.0354
H3A2 H 0.6915 0.2139 -0.0076
H3A3 H 0.7105 0.2105 -0.0501
C1_19 C 0.4351(5) 0.2290(3) 0.3491(3)
C2_19 C 0.3880(5) 0.2442(5) 0.3506(4)
H2_19 H 0.3649 0.2288 0.3728
C3_19 C 0.3754(4) 0.2824(5) 0.3188(5)
H3_19 H 0.3439 0.2926 0.3197
C4_19 C 0.4100(5) 0.3055(4) 0.2855(4)
H4_19 H 0.4016 0.3311 0.2642
C5_19 C 0.4572(4) 0.2902(2) 0.2840(3)
C6_19 C 0.4697(4) 0.2520(2) 0.3158(2)
N7_19 N 0.5168(5) 0.2368(4) 0.3143(4)
C8_19 C 0.5514(4) 0.2598(5) 0.2811(5)
C9_19 C 0.5389(5) 0.2980(5) 0.2492(4)
H9_19 H 0.5620 0.3134 0.2270
C10_19 C 0.4917(6) 0.3133(3) 0.2507(3)
O11_19 O 0.4801(4) 0.3501(4) 0.2233(4)
N16_19 N 0.4428(9) 0.1902(6) 0.3903(7)
O17_19 O 0.4108(8) 0.1819(7) 0.4186(5)
O18_19 O 0.4824(6) 0.1697(6) 0.3877(5)
C1_20 C 0.6416(5) 0.1685(3) 0.3184(3)
C2_20 C 0.6871(6) 0.1873(3) 0.2984(3)
H2_20 H 0.6904 0.2179 0.2794
C3_20 C 0.7276(4) 0.1603(5) 0.3066(3)
H3_20 H 0.7580 0.1729 0.2932
C4_20 C 0.7226(3) 0.1146(4) 0.3349(3)
H4_20 H 0.7497 0.0966 0.3404
C5_20 C 0.6771(3) 0.0958(3) 0.3549(2)
C6_20 C 0.6366(3) 0.1228(3) 0.3467(2)
N7_20 N 0.5912(3) 0.1040(4) 0.3667(3)
C8_20 C 0.5862(4) 0.0583(4) 0.3950(3)
C9_20 C 0.6267(5) 0.0314(3) 0.4033(2)
H9_20 H 0.6234 0.0008 0.4222
C10_20 C 0.6721(4) 0.0501(3) 0.3832(3)
O11_20 O 0.7128(3) 0.0261(3) 0.3909(3)
C1_21 C 0.4504(4) 0.0500(4) 0.4229(4)
C2_21 C 0.4378(6) 0.0177(3) 0.4620(4)
H2_21 H 0.4616 0.0039 0.4774
C3_21 C 0.3895(6) 0.0061(3) 0.4781(3)
H3_21 H 0.3810 -0.0154 0.5043
C4_21 C 0.3539(5) 0.0268(3) 0.4551(3)
H4_21 H 0.3216 0.0190 0.4659
C5_21 C 0.3666(3) 0.0590(3) 0.4160(3)
C6_21 C 0.4149(3) 0.0706(2) 0.3999(3)
N7_21 N 0.4275(4) 0.1028(3) 0.3608(3)
C8_21 C 0.3919(5) 0.1235(3) 0.3378(3)
C9_21 C 0.3437(5) 0.1119(4) 0.3539(4)
H9_21 H 0.3199 0.1257 0.3385
C10_21 C 0.3310(3) 0.0796(4) 0.3930(4)
O11_21 O 0.2834(6) 0.0636(5) 0.4109(4)
C1_22 C 0.4650(7) 0.1983(5) 0.2462(4)
C2_22 C 0.4448(5) 0.2329(6) 0.2163(7)
H2_22 H 0.4118 0.2374 0.2198
C3_22 C 0.4740(8) 0.2608(4) 0.1811(5)
H3_22 H 0.4605 0.2840 0.1610
C4_22 C 0.5234(8) 0.2542(4) 0.1758(3)
H4_22 H 0.5430 0.2729 0.1523
C5_22 C 0.5436(5) 0.2196(6) 0.2058(5)
N6_22 N 0.5144(7) 0.1916(4) 0.2410(4)
N1_23 N 0.6742(6) 0.1755(8) 0.2038(6)
C2_23 C 0.6737(9) 0.2167(10) 0.1782(7)
C3_23 C 0.7189(10) 0.2446(5) 0.1544(5)
H3_23 H 0.7178 0.2745 0.1349
C4_23 C 0.7611(7) 0.2243(7) 0.1627(5)
C5_23 C 0.7626(11) 0.1786(6) 0.1931(6)
C6_23 C 0.7141(13) 0.1558(9) 0.2132(6)
N7_23 N 0.7195(7) 0.1098(7) 0.2421(4)
C8_23 C 0.7627(11) 0.0889(9) 0.2508(8)
C9_23 C 0.8056(7) 0.1131(8) 0.2325(5)
H9_23 H 0.8345 0.0997 0.2395
C10_23 C 0.8054(8) 0.1581(9) 0.2031(7)
H10_23 H 0.8344 0.1744 0.1902
O11_23 O 0.8070(5) 0.2475(4) 0.1410(4)
N1_24 N 0.7079(5) -0.0344(3) 0.3186(2)
C2_24 C 0.7561(5) -0.0312(4) 0.3222(3)
C3_24 C 0.7770(4) -0.0689(5) 0.3490(3)
H3_24 H 0.8092 -0.0667 0.3514
C4_24 C 0.7498(4) -0.1098(4) 0.3721(3)
C5_24 C 0.7016(4) -0.1131(3) 0.36842(19)
C6_24 C 0.6807(4) -0.0754(2) 0.34167(18)
N7_24 N 0.6326(4) -0.0786(4) 0.3380(3)
C8_24 C 0.6054(4) -0.1196(5) 0.3611(4)
C9_24 C 0.6263(5) -0.1573(4) 0.3879(3)
H9_24 H 0.6081 -0.1847 0.4033
C10_24 C 0.6744(5) -0.1540(3) 0.3915(2)
H10_24 H 0.6884 -0.1793 0.4094
O11_24 O 0.7678(4) -0.1489(4) 0.3963(4)
N1_25 N 0.4796(3) -0.0978(3) 0.3177(3)
C2_25 C 0.4817(5) -0.1316(4) 0.3556(4)
C3_25 C 0.4399(6) -0.1553(3) 0.3798(3)
H3_25 H 0.4413 -0.1780 0.4052
C4_25 C 0.3959(5) -0.1451(3) 0.3662(3)
C5_25 C 0.3937(3) -0.1112(3) 0.3283(3)
C6_25 C 0.4356(3) -0.0876(2) 0.3041(2)
N7_25 N 0.4334(4) -0.0537(3) 0.2662(2)
C8_25 C 0.3894(5) -0.0435(3) 0.2525(3)
C9_25 C 0.3475(4) -0.0672(4) 0.2767(4)
H9_25 H 0.3181 -0.0603 0.2675
C10_25 C 0.3497(3) -0.1010(4) 0.3146(4)
H10_25 H 0.3217 -0.1169 0.3308
O11_25 O 0.3497(5) -0.1614(4) 0.3858(4)
N1_26 N 0.4253(6) 0.0556(3) 0.1430(3)
C2_26 C 0.3757(6) 0.0502(4) 0.1554(3)
C3_26 C 0.3449(5) 0.0784(5) 0.1306(5)
H3_26 H 0.3117 0.0748 0.1389
C4_26 C 0.3636(4) 0.1120(4) 0.0934(4)
C5_26 C 0.4132(4) 0.1174(3) 0.0810(3)
C6_26 C 0.4440(4) 0.0892(2) 0.1058(3)
N7_26 N 0.4936(4) 0.0946(3) 0.0933(3)
C8_26 C 0.5124(5) 0.1282(4) 0.0561(4)
C9_26 C 0.4815(6) 0.1563(3) 0.0314(3)
H9_26 H 0.4941 0.1788 0.0065
C10_26 C 0.4320(6) 0.1509(3) 0.0438(3)
H10_26 H 0.4113 0.1698 0.0272
O11_26 O 0.3352(6) 0.1422(5) 0.0663(4)
C1_54 C 0.5177(5) 0.3796(5) 0.1899(4)
H1A_54 H 0.5401 0.3939 0.2007
H1B_54 H 0.5357 0.3603 0.1764
C2_54 C 0.4935(7) 0.4155(7) 0.1621(6)
C3X_54 C 0.4693(10) 0.3986(10) 0.1405(9)
H3X1_54 H 0.4537 0.4240 0.1224
H3X2_54 H 0.4913 0.3841 0.1252
H3X3_54 H 0.4455 0.3755 0.1585
C3Y_54 C 0.4548(14) 0.4527(13) 0.1788(11)
H3Y1_54 H 0.4705 0.4658 0.1945
H3Y2_54 H 0.4460 0.4778 0.1559
H3Y3_54 H 0.4263 0.4351 0.1952
C5_54 C 0.5348(6) 0.4525(6) 0.1299(5)
H5A_54 H 0.5531 0.4656 0.1442
H5B_54 H 0.5558 0.4362 0.1156
H5C_54 H 0.5197 0.4775 0.1110
C1_55 C 0.7105(6) -0.0222(6) 0.4282(5)
H1A_55 H 0.6868 -0.0211 0.4507
H1B_55 H 0.7022 -0.0484 0.4207
C2_55 C 0.7550(9) -0.0267(8) 0.4382(7)
H2_55 H 0.7762 -0.0276 0.4140
C3_55 C 0.7534(8) -0.0789(7) 0.4695(7)
H3A_55 H 0.7839 -0.0858 0.4787
H3B_55 H 0.7286 -0.0822 0.4922
H3C_55 H 0.7465 -0.1006 0.4568
C4_55 C 0.7769(7) 0.0068(6) 0.4494(6)
H4A_55 H 0.8084 -0.0033 0.4552
H4B_55 H 0.7796 0.0368 0.4276
H4C_55 H 0.7576 0.0098 0.4730
C1_56 C 0.2455(9) 0.0816(9) 0.3865(8)
H1A_56 H 0.2525 0.0779 0.3604
H1B_56 H 0.2387 0.1143 0.3829
C2_56 C 0.2033(10) 0.0457(10) 0.4167(9)
H2_56 H 0.2071 0.0115 0.4245
C3_56 C 0.1778(13) 0.0666(12) 0.4476(10)
H3A_56 H 0.1944 0.0580 0.4704
H3B_56 H 0.1778 0.1004 0.4353
H3C_56 H 0.1451 0.0544 0.4563
C4_56 C 0.1616(10) 0.0709(10) 0.3912(8)
H4A_56 H 0.1659 0.0651 0.3662
H4B_56 H 0.1307 0.0583 0.4066
H4C_56 H 0.1633 0.1043 0.3856
C1_57 C 0.8067(6) 0.2929(5) 0.1046(5)
H1A_57 H 0.7910 0.2880 0.0842
H1B_57 H 0.7909 0.3179 0.1125
C2_57 C 0.8547(6) 0.3029(5) 0.0914(5)
H2_57 H 0.8703 0.3073 0.1125
C3_57 C 0.8541(7) 0.3493(6) 0.0563(5)
H3A_57 H 0.8866 0.3603 0.0441
H3B_57 H 0.8375 0.3446 0.0365
H3C_57 H 0.8379 0.3724 0.0660
C4_57 C 0.8833(5) 0.2710(5) 0.0732(4)
H4A_57 H 0.9163 0.2821 0.0652
H4B_57 H 0.8815 0.2395 0.0927
H4C_57 H 0.8705 0.2711 0.0499
C1_58 C 0.8233(7) -0.1442(6) 0.3988(6)
H1A_58 H 0.8283 -0.1220 0.4119
H1B_58 H 0.8426 -0.1337 0.3721
C2_58 C 0.8372(7) -0.1973(7) 0.4257(6)
H2_58 H 0.8263 -0.2200 0.4147
C3_58 C 0.8081(8) -0.2048(7) 0.4666(6)
H3A_58 H 0.7744 -0.2031 0.4645
H3B_58 H 0.8144 -0.2354 0.4851
H3C_58 H 0.8168 -0.1808 0.4762
C4_58 C 0.8936(8) -0.1990(8) 0.4235(7)
H4A_58 H 0.9086 -0.1938 0.3962
H4B_58 H 0.9045 -0.1748 0.4320
H4C_58 H 0.9021 -0.2294 0.4409
C1_59 C 0.3544(7) -0.1965(7) 0.4302(7)
H1A_59 H 0.3819 -0.2164 0.4290
H1B_59 H 0.3595 -0.1785 0.4469
C2_59 C 0.3091(12) -0.2269(16) 0.448(4)
H2_59 H 0.3124 -0.2416 0.4769
C3_59 C 0.2725(8) -0.1864(11) 0.4484(11)
H3A_59 H 0.2406 -0.2000 0.4594
H3B_59 H 0.2817 -0.1698 0.4646
H3C_59 H 0.2730 -0.1648 0.4212
C4_59 C 0.3349(19) -0.2634(13) 0.4287(18)
H4A_59 H 0.3137 -0.2902 0.4349
H4B_59 H 0.3424 -0.2480 0.3998
H4C_59 H 0.3641 -0.2737 0.4395
C1_60 C 0.2837(8) 0.1419(7) 0.0805(7)
H1A_60 H 0.2779 0.1413 0.1081
H1B_60 H 0.2680 0.1142 0.0797
C2_60 C 0.2618(13) 0.1928(13) 0.0486(10)
H2_60 H 0.2273 0.1987 0.0531
C3_60 C 0.283(2) 0.1769(18) 0.0126(15)
H3A_60 H 0.2643 0.1500 0.0139
H3B_60 H 0.2808 0.2023 -0.0125
H3C_60 H 0.3156 0.1686 0.0140
C4_60 C 0.3014(13) 0.2376(11) 0.0360(11)
H4A_60 H 0.2949 0.2534 0.0552
H4B_60 H 0.3334 0.2258 0.0360
H4C_60 H 0.2985 0.2596 0.0095
C1 C 0.7928(9) 0.7350(7) 0.2814(8)
N6 N 0.7833(5) 0.6841(4) 0.3152(4)
H6 H 0.8051 0.6707 0.3295
N7 N 0.8532(7) 0.5564(6) 0.4089(6)
H7 H 0.8544 0.5832 0.3893
N8 N 0.9407(8) 0.6567(6) 0.2862(4)
H8 H 0.9153 0.6400 0.2999
N9 N 0.8272(6) 0.7081(5) 0.1979(4)
H9 H 0.8084 0.6853 0.2144
N10 N 0.6443(6) 0.5411(6) 0.2860(4)
H10 H 0.6706 0.5342 0.2959
N11 N 0.8216(5) 0.3838(6) 0.3504(5)
H11 H 0.8356 0.4106 0.3358
N13 N 1.0306(6) 0.4850(5) 0.2106(4)
H13 H 1.0067 0.4964 0.1982
N16 N 0.9210(6) 0.6233(5) 0.0528(5)
H16 H 0.9002 0.6073 0.0732
C17 C 0.8123(11) 0.5350(8) 0.4221(8)
O17 O 0.7774(7) 0.7548(7) 0.2578(5)
O21 O 0.7991(5) 0.5002(4) 0.4538(4)
C32 C 0.8492(13) 0.3442(9) 0.3652(10)
C33 C 1.0787(12) 0.5044(8) 0.1920(7)
C37 C 0.9052(17) 0.6462(13) 0.0177(16)
O37 O 1.0236(6) 0.6722(6) 0.2806(5)
C42 C 0.8225(9) 0.6454(6) -0.0083(6)
O42 O 0.9260(9) 0.6790(7) -0.0108(6)
C44 C 0.8228(9) 0.7026(8) -0.0275(8)
H44A H 0.8011 0.7123 -0.0469
H44B H 0.8128 0.7149 -0.0064
H44C H 0.8548 0.7144 -0.0407
C48 C 0.8570(8) 0.6266(8) -0.0427(7)
H48A H 0.8398 0.6297 -0.0645
H48B H 0.8864 0.6454 -0.0530
H48C H 0.8644 0.5941 -0.0300
C29 C 0.9842(11) 0.6520(8) 0.2993(8)
C31 C 0.8083(11) 0.7415(11) 0.1592(15)
C45 C 0.7723(8) 0.6209(9) 0.0048(7)
H45A H 0.7549 0.6308 -0.0177
H45B H 0.7757 0.5872 0.0137
H45C H 0.7549 0.6293 0.0265
O140 O 0.9247(5) 0.6485(4) 0.4217(5)
O35 O 0.8171(8) 0.7725(6) 0.1423(6)
O41 O 0.8366(5) 0.3118(5) 0.3908(4)
O46 O 0.8570(6) 0.6367(3) 0.0200(3)
O30 O 1.1159(7) 0.4962(7) 0.2042(6)
O40 O 0.5685(6) 0.5157(4) 0.2956(4)
C100 C 0.6080(8) 0.5083(8) 0.3008(6)
C1_1 C 0.9333(5) 0.7137(4) 0.3622(3)
C2_1 C 0.9788(5) 0.7289(5) 0.3641(4)
H2_1 H 0.9937 0.7133 0.3864
C3_1 C 1.0019(4) 0.7673(5) 0.3325(5)
H3_1 H 1.0323 0.7775 0.3337
C4_1 C 0.9797(4) 0.7906(4) 0.2992(4)
H4_1 H 0.9952 0.8163 0.2781
C5_1 C 0.9342(4) 0.7754(3) 0.2974(3)
C6_1 C 0.9110(4) 0.7369(3) 0.3289(2)
N7_1 N 0.8656(4) 0.7217(3) 0.3271(3)
C8_1 C 0.8433(4) 0.7449(4) 0.2937(4)
C9_1 C 0.8665(5) 0.7834(4) 0.2622(3)
H9_1 H 0.8516 0.7989 0.2399
C10_1 C 0.9120(5) 0.7986(3) 0.2640(3)
O11_1 O 0.9360(4) 0.8369(4) 0.2355(3)
N16_1 N 0.9028(10) 0.6763(11) 0.3982(7)
O17_1 O 0.8637(8) 0.6850(6) 0.4096(5)
C1_2 C 0.7383(4) 0.6611(3) 0.3214(2)
C2_2 C 0.6991(5) 0.6801(3) 0.3026(2)
H2_2 H 0.7018 0.7101 0.2826
C3_2 C 0.6557(4) 0.6544(4) 0.3135(3)
H3_2 H 0.6294 0.6671 0.3009
C4_2 C 0.6516(3) 0.6097(4) 0.3434(3)
H4_2 H 0.6226 0.5925 0.3507
C5_2 C 0.6908(3) 0.5906(3) 0.3622(2)
C6_2 C 0.7342(3) 0.6164(3) 0.3513(2)
N7_2 N 0.7734(3) 0.5973(4) 0.3701(3)
C8_2 C 0.7693(4) 0.5526(4) 0.3999(3)
C9_2 C 0.7260(5) 0.5269(3) 0.4109(2)
H9_2 H 0.7232 0.4969 0.4309
C10_2 C 0.6867(4) 0.5459(3) 0.3920(3)
O11_2 O 0.6428(4) 0.5213(4) 0.4004(3)
C1_3 C 0.8945(3) 0.5413(4) 0.4225(4)
C2_3 C 0.8948(5) 0.5072(4) 0.4606(4)
H2_3 H 0.8658 0.4943 0.4771
C3_3 C 0.9383(7) 0.4923(3) 0.4740(3)
H3_3 H 0.9385 0.4695 0.4995
C4_3 C 0.9815(5) 0.5116(3) 0.4493(3)
H4_3 H 1.0106 0.5016 0.4582
C5_3 C 0.9812(3) 0.5457(3) 0.4112(3)
C6_3 C 0.9377(3) 0.5606(3) 0.3978(3)
N7_3 N 0.9374(5) 0.5947(3) 0.3597(3)
C8_3 C 0.9806(6) 0.6140(3) 0.3350(3)
C9_3 C 1.0241(5) 0.5991(4) 0.3484(4)
H9_3 H 1.0530 0.6120 0.3318
C10_3 C 1.0244(3) 0.5649(4) 0.3864(4)
O11_3 O 1.0662(6) 0.5490(4) 0.4024(4)
C1_4 C 0.9418(6) 0.6926(4) 0.2471(4)
C2_4 C 0.9703(4) 0.7287(5) 0.2172(5)
H2_4 H 1.0017 0.7340 0.2201
C3_4 C 0.9519(6) 0.7570(3) 0.1831(4)
H3_4 H 0.9710 0.7812 0.1631
C4_4 C 0.9050(6) 0.7492(4) 0.1787(3)
H4_4 H 0.8927 0.7681 0.1559
C5_4 C 0.8765(4) 0.7130(4) 0.2086(4)
N6_4 N 0.8949(5) 0.6847(3) 0.2428(3)
N1_5 N 0.7454(6) 0.6714(5) 0.2087(5)
C2_5 C 0.7607(12) 0.7154(8) 0.1784(5)
C3_5 C 0.7170(9) 0.7368(5) 0.1567(5)
H3_5 H 0.7228 0.7657 0.1356
C4_5 C 0.6745(7) 0.7194(8) 0.1644(6)
C5_5 C 0.6622(9) 0.6779(8) 0.1956(7)
C6_5 C 0.6970(11) 0.6512(8) 0.2169(6)
N7_5 N 0.6843(8) 0.6082(6) 0.2481(5)
C8_5 C 0.6424(10) 0.5857(9) 0.2558(8)
C9_5 C 0.6091(10) 0.6116(10) 0.2348(8)
H9_5 H 0.5777 0.5994 0.2403
C10_5 C 0.6196(9) 0.6541(9) 0.2065(7)
H10_5 H 0.5948 0.6689 0.1928
O11_5 O 0.6384(4) 0.7406(4) 0.1428(3)
N1_6 N 0.6772(4) 0.4609(3) 0.3224(2)
C2_6 C 0.6271(4) 0.4619(4) 0.3287(3)
C3_6 C 0.6002(4) 0.4229(5) 0.3565(3)
H3_6 H 0.5668 0.4236 0.3607
C4_6 C 0.6234(4) 0.3830(4) 0.3780(3)
C5_6 C 0.6734(4) 0.3820(3) 0.37165(18)
C6_6 C 0.7003(4) 0.4209(2) 0.34386(17)
N7_6 N 0.7503(4) 0.4200(3) 0.3375(3)
C8_6 C 0.7734(4) 0.3800(4) 0.3590(3)
C9_6 C 0.7465(6) 0.3410(3) 0.3868(3)
H9_6 H 0.7620 0.3143 0.4012
C10_6 C 0.6965(6) 0.3420(3) 0.3931(2)
H10_6 H 0.6785 0.3160 0.4117
O11_6 O 0.5941(4) 0.3476(4) 0.3976(3)
N1_7 N 0.9109(3) 0.3936(4) 0.3176(3)
C2_7 C 0.8970(4) 0.3585(4) 0.3551(4)
C3_7 C 0.9316(5) 0.3330(3) 0.3770(3)
H3_7 H 0.9223 0.3096 0.4021
C4_7 C 0.9803(5) 0.3426(3) 0.3613(3)
C5_7 C 0.9942(3) 0.3776(3) 0.3237(3)
C6_7 C 0.9595(3) 0.4032(2) 0.3019(3)
N7_7 N 0.9735(4) 0.4382(3) 0.2643(3)
C8_7 C 1.0221(5) 0.4478(3) 0.2486(3)
C9_7 C 1.0568(4) 0.4223(4) 0.2705(4)
H9_7 H 1.0893 0.4287 0.2600
C10_7 C 1.0428(3) 0.3872(4) 0.3080(4)
H10_7 H 1.0660 0.3701 0.3227
O11_7 O 1.0213(5) 0.3189(4) 0.3796(4)
N1_8 N 1.0230(5) 0.5495(3) 0.1438(3)
C2_8 C 1.0682(6) 0.5429(4) 0.1556(4)
C3_8 C 1.1076(5) 0.5701(5) 0.1303(5)
H3_8 H 1.1379 0.5657 0.1382
C4_8 C 1.1018(4) 0.6040(4) 0.0932(4)
C5_8 C 1.0566(4) 0.6105(3) 0.0815(3)
C6_8 C 1.0172(4) 0.5833(2) 0.1067(3)
N7_8 N 0.9720(4) 0.5899(3) 0.0950(3)
C8_8 C 0.9662(5) 0.6237(4) 0.0579(4)
C9_8 C 1.0056(6) 0.6510(3) 0.0326(3)
H9_8 H 1.0017 0.6736 0.0078
C10_8 C 1.0508(5) 0.6444(3) 0.0444(3)
H10_8 H 1.0772 0.6626 0.0275
O11_8 O 1.1355(6) 0.6356(5) 0.0690(4)
C1_61 C 0.9103(6) 0.8671(6) 0.1999(5)
H1A_61 H 0.8983 0.8469 0.1875
H1B_61 H 0.8832 0.8826 0.2099
C2_61 C 0.9460(7) 0.9041(7) 0.1687(6)
H2_61 H 0.9553 0.9228 0.1840
C3_61 C 0.9953(9) 0.8834(10) 0.1553(9)
H3A_61 H 1.0064 0.8613 0.1787
H3B_61 H 0.9905 0.8675 0.1372
H3C_61 H 1.0188 0.9087 0.1419
C4_61 C 0.9233(6) 0.9384(5) 0.1372(5)
H4A_61 H 0.9473 0.9607 0.1185
H4B_61 H 0.9083 0.9223 0.1231
H4C_61 H 0.8993 0.9547 0.1492
C1_63 C 1.1077(8) 0.5674(9) 0.3754(8)
H1A_63 H 1.1128 0.6006 0.3707
H1B_63 H 1.1074 0.5632 0.3499
C2_63 C 1.1456(13) 0.5368(10) 0.3986(9)
H2_63 H 1.1402 0.5024 0.4105
C3_63 C 1.1952(10) 0.5573(17) 0.3716(14)
H3A_63 H 1.2209 0.5398 0.3843
H3B_63 H 1.1962 0.5548 0.3455
H3C_63 H 1.1988 0.5899 0.3685
C4_63 C 1.1564(10) 0.5636(10) 0.4257(8)
H4A_63 H 1.1801 0.5472 0.4417
H4B_63 H 1.1685 0.5949 0.4091
H4C_63 H 1.1274 0.5655 0.4432
C1_64 C 0.6347(6) 0.4768(5) 0.4312(5)
H1A_64 H 0.6442 0.4773 0.4559
H1B_64 H 0.6527 0.4529 0.4232
C2_64 C 0.5832(8) 0.4670(7) 0.4371(7)
H2_64 H 0.5736 0.4658 0.4123
C3_64 C 0.5758(8) 0.4148(7) 0.4732(6)
H3A_64 H 0.5423 0.4052 0.4793
H3B_64 H 0.5945 0.3922 0.4645
H3C_64 H 0.5861 0.4165 0.4970
C4_64 C 0.5488(7) 0.5017(7) 0.4542(6)
H4A_64 H 0.5157 0.4925 0.4570
H4B_64 H 0.5561 0.4996 0.4800
H4C_64 H 0.5543 0.5337 0.4356
C1_65 C 0.6508(6) 0.7897(5) 0.1040(5)
H1A_65 H 0.6639 0.8138 0.1118
H1B_65 H 0.6737 0.7846 0.0827
C2_65 C 0.6057(6) 0.8025(5) 0.0913(5)
H2_65 H 0.5807 0.8061 0.1124
C3_65 C 0.5918(5) 0.7686(5) 0.0719(4)
H3A_65 H 0.5612 0.7769 0.0631
H3B_65 H 0.6158 0.7705 0.0490
H3C_65 H 0.5897 0.7369 0.0912
C4_65 C 0.6193(7) 0.8473(7) 0.0559(6)
H4A_65 H 0.5911 0.8599 0.0443
H4B_65 H 0.6329 0.8699 0.0646
H4C_65 H 0.6426 0.8407 0.0359
C1_66 C 0.5428(6) 0.3466(6) 0.3997(5)
H1A_66 H 0.5349 0.3555 0.3727
H1B_66 H 0.5287 0.3692 0.4115
C2_66 C 0.5218(6) 0.2970(6) 0.4254(5)
H2_66 H 0.5317 0.2849 0.4522
C3_66 C 0.5359(7) 0.2642(6) 0.4006(5)
H3A_66 H 0.5698 0.2588 0.3989
H3B_66 H 0.5183 0.2346 0.4137
H3C_66 H 0.5282 0.2791 0.3738
C4_66 C 0.4681(6) 0.3049(6) 0.4276(5)
H4A_66 H 0.4508 0.2756 0.4433
H4B_66 H 0.4594 0.3279 0.4401
H4C_66 H 0.4601 0.3161 0.4008
C1_67 C 1.0060(6) 0.2806(6) 0.4235(5)
H1A_67 H 0.9967 0.2954 0.4434
H1B_67 H 0.9796 0.2603 0.4241
C2_67 C 1.0535(7) 0.2520(7) 0.4311(6)
H2_67 H 1.0720 0.2420 0.4100
C3_67 C 1.0734(11) 0.2912(9) 0.4427(9)
H3A_67 H 1.1050 0.2833 0.4496
H3B_67 H 1.0753 0.3206 0.4203
H3C_67 H 1.0525 0.2942 0.4655
C4_67 C 1.0381(9) 0.2139(9) 0.4777(8)
H4A_67 H 1.0243 0.1857 0.4768
H4B_67 H 1.0662 0.2061 0.4906
H4C_67 H 1.0150 0.2277 0.4927
C1_68 C 1.1799(11) 0.6356(9) 0.0777(8)
H1A_68 H 1.1921 0.6041 0.0820
H1B_68 H 1.1771 0.6405 0.1033
C2_68 C 1.2193(12) 0.6720(14) 0.0468(11)
H2_68 H 1.2235 0.6676 0.0207
C3_68 C 1.2694(12) 0.6665(11) 0.0627(10)
H3A_68 H 1.2825 0.6366 0.0635
H3B_68 H 1.2913 0.6916 0.0448
H3C_68 H 1.2646 0.6679 0.0894
C4_68 C 1.1939(13) 0.7162(13) 0.0437(11)
H4A_68 H 1.2138 0.7427 0.0253
H4B_68 H 1.1642 0.7157 0.0338
H4C_68 H 1.1872 0.7190 0.0699
C2 C -0.1308(9) 0.4865(6) 0.0991(5)
N2 N -0.0909(6) 0.4697(6) 0.0909(5)
H2 H -0.0868 0.4399 0.1020
C4 C -0.1793(8) 0.2843(9) 0.2112(6)
O4 O 0.0736(5) 0.3911(6) 0.1820(4)
C5 C 0.0345(12) 0.3998(6) 0.1709(6)
N5 N -0.0355(8) 0.3459(8) 0.1075(7)
O6 O -0.0171(7) 0.3458(6) 0.0738(7)
O9 O 0.0709(9) 0.6149(10) 0.2090(9)
C10 C -0.1620(6) 0.2729(10) 0.3160(8)
N12 N -0.1904(5) 0.3267(5) 0.1875(4)
H12 H -0.1651 0.3432 0.1733
O12 O -0.0639(6) 0.3713(4) 0.1168(4)
O13 O -0.2134(4) 0.2580(4) 0.2368(4)
N17 N -0.0076(6) 0.3839(5) 0.1880(4)
H17 H -0.0313 0.3954 0.1754
C18 C -0.3848(15) 0.4602(14) 0.2279(8)
O18 O -0.1360(3) 0.5352(4) 0.0960(3)
O20 O -0.1491(6) 0.2381(4) 0.3383(5)
N20 N -0.1316(5) 0.3133(4) 0.2838(4)
H20 H -0.1460 0.3372 0.2693
O23 O -0.2042(7) 0.7254(5) 0.0619(5)
N23 N -0.3359(6) 0.4443(4) 0.2351(4)
H23 H -0.3108 0.4627 0.2242
O24 O -0.0981(5) 0.3803(5) 0.4613(4)
N25 N -0.2138(6) 0.6545(5) 0.1166(4)
H25 H -0.1975 0.6365 0.1343
O28 O -0.1725(8) 0.3995(7) 0.4441(7)
N28 N -0.0101(6) 0.6046(4) 0.2124(4)
H28 H -0.0329 0.5864 0.2292
C36 C -0.1886(11) 0.6964(9) 0.0880(9)
C43 C -0.120(2) 0.4054(11) 0.4367(13)
C51 C -0.2021(11) 0.3703(8) 0.4828(8)
C52 C -0.1935(7) 0.3864(7) 0.5148(6)
H52A H -0.2008 0.4193 0.5077
H52B H -0.2138 0.3684 0.5396
H52C H -0.1603 0.3823 0.5183
C53 C -0.2513(6) 0.3831(6) 0.4736(5)
H53A H -0.2560 0.4159 0.4697
H53B H -0.2552 0.3777 0.4494
H53C H -0.2747 0.3641 0.4957
N29 N -0.1058(6) 0.4391(5) 0.4007(5)
H29 H -0.1285 0.4533 0.3879
O47 O -0.0504(5) 0.1816(4) 0.2723(4)
O22 O -0.4245(7) 0.4453(8) 0.2376(8)
C41 C 0.0394(16) 0.6030(12) 0.2183(11)
C55 C -0.1934(9) 0.3249(9) 0.4886(6)
H55A H -0.2002 0.3179 0.4658
H55B H -0.1602 0.3191 0.4914
H55C H -0.2136 0.3052 0.5127
C1_11 C -0.0171(3) 0.3068(3) 0.1426(3)
C2_11 C 0.0310(3) 0.2945(3) 0.1389(3)
H2_11 H 0.0528 0.3119 0.1163
C3_11 C 0.0465(3) 0.2562(3) 0.1690(4)
H3_11 H 0.0786 0.2479 0.1666
C4_11 C 0.0140(3) 0.2302(3) 0.2028(3)
H4_11 H 0.0243 0.2045 0.2229
C5_11 C -0.0341(3) 0.2425(2) 0.2064(3)
C6_11 C -0.0496(3) 0.2809(2) 0.1763(2)
N7_11 N -0.0976(3) 0.2932(2) 0.1800(2)
C8_11 C -0.1302(3) 0.26724(19) 0.21378(19)
C9_11 C -0.1147(4) 0.2289(2) 0.2439(2)
H9_11 H -0.1365 0.2115 0.2665
C10_11 C -0.0666(4) 0.2166(2) 0.2402(3)
C1_12 C -0.2311(3) 0.3507(2) 0.17996(16)
C2_12 C -0.2753(3) 0.3266(3) 0.1956(2)
H2_12 H -0.2766 0.2950 0.2125
C3_12 C -0.3176(3) 0.3496(3) 0.1860(3)
H3_12 H -0.3472 0.3335 0.1965
C4_12 C -0.3157(3) 0.3968(3) 0.1608(2)
H4_12 H -0.3440 0.4122 0.1544
C5_12 C -0.2715(3) 0.4209(3) 0.1451(2)
C6_12 C -0.2292(3) 0.3979(2) 0.15472(16)
N7_12 N -0.1850(3) 0.4220(2) 0.13907(16)
C8_12 C -0.1831(3) 0.4692(2) 0.1138(2)
C9_12 C -0.2254(4) 0.4922(2) 0.1042(2)
H9_12 H -0.2241 0.5238 0.0874
C10_12 C -0.2696(3) 0.4681(3) 0.1199(2)
O11_12 O -0.3092(4) 0.4882(4) 0.1083(3)
C1_13 C -0.0536(3) 0.4979(3) 0.0645(3)
C2_13 C -0.0529(4) 0.5337(3) 0.0270(3)
H2_13 H -0.0814 0.5428 0.0168
C3_13 C -0.0094(5) 0.5560(3) 0.0050(2)
H3_13 H -0.0089 0.5800 -0.0201
C4_13 C 0.0333(4) 0.5424(3) 0.0203(3)
H4_13 H 0.0623 0.5573 0.0055
C5_13 C 0.0325(3) 0.5066(3) 0.0577(3)
C6_13 C -0.0109(3) 0.4844(2) 0.0798(2)
N7_13 N -0.0117(4) 0.4486(3) 0.1172(2)
C8_13 C 0.0310(5) 0.4350(3) 0.1325(3)
C9_13 C 0.0744(4) 0.4573(4) 0.1104(4)
H9_13 H 0.1030 0.4482 0.1206
C10_13 C 0.0752(3) 0.4931(4) 0.0730(4)
O11_13 O 0.1171(4) 0.5202(4) 0.0438(3)
C1_14 C -0.01720(19) 0.3505(2) 0.2243(2)
C2_14 C 0.01447(19) 0.3204(2) 0.2467(2)
H2_14 H 0.0472 0.3227 0.2366
C3_14 C -0.0028(2) 0.2867(2) 0.2843(2)
H3_14 H 0.0183 0.2666 0.2993
C4_14 C -0.0518(2) 0.28319(19) 0.29944(19)
H4_14 H -0.0634 0.2607 0.3246
C5_14 C -0.08350(19) 0.31330(16) 0.27701(16)
N6_14 N -0.06619(19) 0.34695(18) 0.23944(17)
N1_15 N -0.22814(19) 0.32884(15) 0.29173(12)
C2_15 C -0.2184(2) 0.28476(15) 0.31852(13)
C3_15 C -0.2560(2) 0.25398(18) 0.34274(17)
H3_15 H -0.2495 0.2245 0.3607
C4_15 C -0.3035(2) 0.2673(2) 0.34016(18)
C5_15 C -0.31322(19) 0.3114(2) 0.31337(17)
C6_15 C -0.27557(19) 0.34216(18) 0.28915(14)
N7_15 N -0.28533(19) 0.3862(2) 0.26235(17)
C8_15 C -0.3328(2) 0.3996(2) 0.2598(2)
C9_15 C -0.37042(19) 0.3688(3) 0.2840(2)
H9_15 H -0.4021 0.3777 0.2823
C10_15 C -0.36065(19) 0.3247(3) 0.3108(2)
H10_15 H -0.3858 0.3041 0.3270
O11_15 O -0.3356(3) 0.2371(3) 0.3683(3)
N1_16 N -0.3299(5) 0.5311(3) 0.1886(2)
C2_16 C -0.3766(5) 0.5121(3) 0.1981(3)
C3_16 C -0.4125(4) 0.5376(5) 0.1778(4)
H3_16 H -0.4437 0.5249 0.1841
C4_16 C -0.4017(4) 0.5819(4) 0.1481(3)
C5_16 C -0.3550(4) 0.6008(3) 0.1387(2)
C6_16 C -0.3191(4) 0.5754(3) 0.1590(2)
N7_16 N -0.2723(4) 0.5943(4) 0.1495(3)
C8_16 C -0.2615(4) 0.6386(4) 0.1198(3)
C9_16 C -0.2975(6) 0.6641(3) 0.0996(3)
H9_16 H -0.2902 0.6937 0.0797
C10_16 C -0.3442(5) 0.6452(3) 0.1090(2)
H10_16 H -0.3682 0.6622 0.0954
O11_16 O -0.4397(6) 0.6108(5) 0.1287(5)
N1_17 N -0.1268(4) 0.6641(3) 0.1318(3)
C2_17 C -0.1419(4) 0.6943(4) 0.0967(4)
C3_17 C -0.1094(5) 0.7267(3) 0.0669(3)
H3_17 H -0.1195 0.7469 0.0434
C4_17 C -0.0617(5) 0.7287(3) 0.0722(2)
C5_17 C -0.0466(4) 0.6985(2) 0.1073(2)
C6_17 C -0.0791(4) 0.6661(2) 0.1371(2)
N7_17 N -0.0639(4) 0.6359(2) 0.1722(2)
C8_17 C -0.0163(5) 0.6380(3) 0.1775(3)
C9_17 C 0.0162(4) 0.6703(4) 0.1477(4)
H9_17 H 0.0481 0.6717 0.1512
C10_17 C 0.0011(4) 0.7006(3) 0.1126(3)
H10_17 H 0.0229 0.7222 0.0927
O11_17 O -0.0277(5) 0.7625(4) 0.0436(4)
N1_18 N -0.0135(5) 0.5428(3) 0.2860(3)
C2_18 C 0.0313(6) 0.5594(4) 0.2629(3)
C3_18 C 0.0730(5) 0.5393(5) 0.2770(4)
H3_18 H 0.1030 0.5504 0.2616
C4_18 C 0.0700(4) 0.5026(5) 0.3141(4)
C5_18 C 0.0251(4) 0.4859(3) 0.3372(3)
C6_18 C -0.0166(4) 0.5060(3) 0.3231(3)
N7_18 N -0.0614(4) 0.4894(4) 0.3461(4)
C8_18 C -0.0645(5) 0.4527(4) 0.3832(4)
C9_18 C -0.0228(6) 0.4326(3) 0.3973(3)
H9_18 H -0.0248 0.4080 0.4222
C10_18 C 0.0221(5) 0.4492(3) 0.3743(4)
H10_18 H 0.0500 0.4357 0.3837
O11_18 O 0.1080(6) 0.4810(5) 0.3267(5)
C1_69 C -0.0813(8) 0.1582(7) 0.3075(6)
H1A_69 H -0.1021 0.1809 0.3147
H1B_69 H -0.0624 0.1443 0.3291
C2_69 C -0.1102(9) 0.1221(9) 0.3051(8)
H2_69 H -0.1330 0.1322 0.2858
C3_69 C -0.0743(7) 0.0832(7) 0.3003(6)
H3A_69 H -0.0919 0.0575 0.2984
H3B_69 H -0.0512 0.0965 0.2762
H3C_69 H -0.0580 0.0718 0.3233
C4_69 C -0.1320(7) 0.0909(6) 0.3503(6)
H4A_69 H -0.1521 0.0658 0.3502
H4B_69 H -0.1063 0.0778 0.3651
H4C_69 H -0.1509 0.1103 0.3628
C1_70 C -0.3076(6) 0.5383(6) 0.0723(5)
H1A_70 H -0.3016 0.5641 0.0813
H1B_70 H -0.2832 0.5395 0.0495
C2_70 C -0.3566(6) 0.5396(5) 0.0621(5)
H2_70 H -0.3819 0.5385 0.0847
C3_70 C -0.3645(6) 0.5029(6) 0.0437(5)
H3A_70 H -0.3966 0.5049 0.0375
H3B_70 H -0.3417 0.5086 0.0194
H3C_70 H -0.3601 0.4719 0.0626
C4_70 C -0.3507(6) 0.5881(6) 0.0284(5)
H4A_70 H -0.3802 0.5957 0.0174
H4B_70 H -0.3434 0.6115 0.0392
H4C_70 H -0.3250 0.5876 0.0075
C1_71 C 0.1630(5) 0.5090(5) 0.0583(4)
H1A_71 H 0.1696 0.4757 0.0650
H1B_71 H 0.1642 0.5178 0.0816
C2_71 C 0.1975(5) 0.5392(5) 0.0220(5)
H2_71 H 0.1896 0.5724 0.0167
C3_71 C 0.2455(8) 0.5307(8) 0.0369(7)
H3A_71 H 0.2429 0.5359 0.0621
H3B_71 H 0.2546 0.4987 0.0408
H3C_71 H 0.2696 0.5521 0.0173
C4_71 C 0.2031(6) 0.5308(5) -0.0168(5)
H4A_71 H 0.2264 0.5531 -0.0364
H4B_71 H 0.2139 0.4993 -0.0127
H4C_71 H 0.1727 0.5345 -0.0263
C1_72 C -0.3192(6) 0.1922(5) 0.4017(5)
H1A_72 H -0.3029 0.1705 0.3897
H1B_72 H -0.2978 0.2009 0.4168
C2_72 C -0.3669(6) 0.1698(5) 0.4291(5)
H2_72 H -0.3936 0.1670 0.4155
C3_72 C -0.3477(6) 0.1252(6) 0.4545(5)
H3A_72 H -0.3735 0.1063 0.4740
H3B_72 H -0.3331 0.1082 0.4377
H3C_72 H -0.3240 0.1322 0.4683
C4_72 C -0.3761(7) 0.1994(7) 0.4584(6)
H4A_72 H -0.3888 0.2295 0.4444
H4B_72 H -0.3988 0.1823 0.4819
H4C_72 H -0.3463 0.2042 0.4664
C1_73 C -0.4843(7) 0.5931(7) 0.1529(7)
H1A_73 H -0.4757 0.5662 0.1750
H1B_73 H -0.4997 0.5797 0.1368
C2_73 C -0.5057(6) 0.6639(5) 0.1653(6)
H2A_73 H -0.5299 0.6801 0.1772
H2B_73 H -0.4772 0.6617 0.1773
H2C_73 H -0.4982 0.6810 0.1367
C3_73 C -0.5249(10) 0.6135(9) 0.1728(12)
H3_73 H -0.5132 0.6008 0.1988
C4_73 C -0.5689(7) 0.5772(8) 0.1887(7)
H4A_73 H -0.5954 0.5901 0.2016
H4B_73 H -0.5785 0.5711 0.1664
H4C_73 H -0.5598 0.5482 0.2079
C1_74 C -0.0424(7) 0.7953(7) 0.0051(6)
H1A_74 H -0.0571 0.8236 0.0079
H1B_74 H -0.0631 0.7799 -0.0061
C2_74 C -0.0013(19) 0.8571(12) -0.0266(18)
H2A_74 H 0.0264 0.8764 -0.0425
H2B_74 H -0.0282 0.8654 -0.0409
H2C_74 H -0.0089 0.8621 -0.0013
C3_74 C 0.0098(13) 0.8046(17) -0.0184(17)
H3_74 H 0.0329 0.7943 0.0005
C4_74 C 0.0160(18) 0.7761(18) -0.0476(14)
H4A_74 H 0.0227 0.7439 -0.0328
H4B_74 H -0.0131 0.7771 -0.0586
H4C_74 H 0.0422 0.7898 -0.0691
C1_75 C 0.1574(8) 0.4883(7) 0.3007(6)
H1A_75 H 0.1558 0.4790 0.2776
H1B_75 H 0.1666 0.5217 0.2905
C2_75 C 0.1946(11) 0.4606(10) 0.3236(10)
H2_75 H 0.1946 0.4634 0.3500
C3_75 C 0.2414(13) 0.4796(14) 0.2927(12)
H3A_75 H 0.2686 0.4641 0.3043
H3B_75 H 0.2395 0.4735 0.2685
H3C_75 H 0.2450 0.5131 0.2864
C4_75 C 0.1803(10) 0.4115(10) 0.3252(9)
H4A_75 H 0.2016 0.3886 0.3395
H4B_75 H 0.1478 0.4036 0.3390
H4C_75 H 0.1826 0.4114 0.2982
O34 O 0.5228(2) 0.9568(2) 0.24381(18)
O43 O 0.8361(3) 0.4056(3) 0.2281(3)
O44 O 0.8920(2) 0.4513(2) 0.24415(19)
O25 O 0.9262(3) 0.4885(3) 0.1718(3)
O29 O 0.5868(3) 0.9119(3) 0.2256(3)
O39 O 0.5113(3) 0.9903(3) 0.1725(3)
C1_9 C 0.8308(9) 0.5263(6) 0.3240(6)
O1_9 O 0.8709(5) 0.5455(4) 0.3154(3)
C2_9 C 0.7942(6) 0.5414(5) 0.2980(4)
H2A_9 H 0.7912 0.5754 0.2891
H2B_9 H 0.7632 0.5266 0.3123
O2_9 O 0.8210(5) 0.4890(4) 0.3555(3)
H2_9 H 0.8226 0.4953 0.3757
C3_9 C 0.8115(7) 0.5256(6) 0.2610(5)
O3_9 O 0.8557(5) 0.5984(4) 0.2234(3)
H1D_9 H 0.8525 0.6074 0.1995
C4_9 C 0.8598(9) 0.5526(8) 0.2371(6)
O4_9 O 0.8959(5) 0.5310(4) 0.2342(3)
C5_9 C 0.7760(6) 0.5363(5) 0.2296(5)
H5A_9 H 0.7468 0.5169 0.2420
H5B_9 H 0.7671 0.5692 0.2221
O5_9 O 0.8201(5) 0.4759(3) 0.2757(3)
H1B_9 H 0.8347 0.4684 0.2572
C6_9 C 0.7984(9) 0.5265(7) 0.1918(7)
O6_9 O 0.8284(5) 0.5505(4) 0.1667(3)
O7_9 O 0.7735(4) 0.4858(4) 0.1933(4)
H1C_9 H 0.7911 0.4631 0.1990
C1_10 C 0.5533(9) 1.0278(10) 0.3215(8)
O1_10 O 0.5172(5) 1.0552(4) 0.3106(3)
H1A_10 H 0.4922 1.0428 0.3254
C2_10 C 0.5993(6) 1.0500(5) 0.2922(5)
H2A_10 H 0.6278 1.0400 0.3047
H2B_10 H 0.5986 1.0843 0.2821
O2_10 O 0.5517(5) 0.9973(4) 0.3534(3)
C3_10 C 0.5972(6) 1.0301(6) 0.2580(5)
O3_10 O 0.5857(5) 0.9802(3) 0.2746(3)
H5_10 H 0.5650 0.9743 0.2632
C4_10 C 0.5587(8) 1.0606(8) 0.2339(5)
O4_10 O 0.5197(4) 1.0384(4) 0.2324(3)
H14_10 H 0.5254 1.0277 0.2141
C5_10 C 0.6443(7) 1.0432(6) 0.2263(6)
H5A_10 H 0.6499 1.0772 0.2162
H5B_10 H 0.6714 1.0286 0.2393
O5_10 O 0.5638(4) 1.1054(4) 0.2172(3)
C6_10 C 0.6414(7) 1.0274(6) 0.1918(6)
O6_10 O 0.6165(4) 1.0532(3) 0.1627(3)
O7_10 O 0.6613(4) 0.9917(4) 0.1890(4)
H19_10 H 0.6472 0.9813 0.1753

#END
