
#######################################################################
#
#                 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_bo153_squeezed
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   27.392(6)
_cell_length_b                   35.870(7)
_cell_length_c                   28.337(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.14(3)
_cell_angle_gamma                90
_cell_volume                     27842.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OA O 0.61864(12) 0.42765(8) 0.38675(12)
OB O 0.61704(9) 0.37282(7) 0.35588(9)
N_1 N 0.61791(10) 0.40694(9) 0.35172(13)
C2_1 C 0.61812(11) 0.42439(9) 0.30652(15)
C3_1 C 0.62838(13) 0.46224(11) 0.30520(18)
H3_1 H 0.6334 0.4754 0.3339
C4_1 C 0.63135(15) 0.48097(10) 0.26291(19)
H4_1 H 0.6384 0.5069 0.2629
C5_1 C 0.62440(13) 0.46305(10) 0.22101(18)
H5_1 H 0.6271 0.4764 0.1922
C6_1 C 0.61311(11) 0.42436(8) 0.22046(14)
C7_1 C 0.60879(10) 0.40474(9) 0.26391(13)
C8_1 C 0.60569(11) 0.40412(9) 0.17781(13)
C9_1 C 0.59420(10) 0.36742(8) 0.17945(12)
H9_1 H 0.5896 0.3535 0.1513
C10_1 C 0.58926(10) 0.35045(8) 0.22405(12)
N11_1 N 0.59570(8) 0.36767(7) 0.26426(10)
C_1 C 0.57758(10) 0.30997(8) 0.22646(12)
OB_1 O 0.61257(8) 0.42448(6) 0.13831(10)
O_1 O 0.57380(8) 0.29071(6) 0.19127(8)
CG_1 C 0.60743(14) 0.40561(11) 0.09426(15)
HG1_1 H 0.5729 0.3986 0.0891
HG2_1 H 0.6273 0.3825 0.0944
CD_1 C 0.62441(19) 0.43133(12) 0.05516(18)
HD_1 H 0.6588 0.4389 0.0624
CE1_1 C 0.6246(3) 0.41020(16) 0.00899(19)
HE1A_1 H 0.6453 0.3880 0.0121
HE1B_1 H 0.5912 0.4026 0.0010
HE1C_1 H 0.6375 0.4263 -0.0160
CE2_1 C 0.5933(3) 0.46628(15) 0.0540(2)
HE2A_1 H 0.5947 0.4786 0.0848
HE2B_1 H 0.6057 0.4832 0.0297
HE2C_1 H 0.5594 0.4596 0.0467
N_2 N 0.57224(8) 0.29746(6) 0.27157(9)
H0_2 H 0.5731 0.3146 0.2938
C2_2 C 0.56559(10) 0.26088(7) 0.28700(11)
C3_2 C 0.56765(12) 0.22965(8) 0.25847(13)
H3_2 H 0.5730 0.2325 0.2256
C4_2 C 0.56206(14) 0.19434(8) 0.27708(14)
H4_2 H 0.5629 0.1734 0.2565
C5_2 C 0.55529(13) 0.18877(8) 0.32415(13)
H5_2 H 0.5523 0.1642 0.3362
C6_2 C 0.55277(11) 0.21931(7) 0.35484(12)
C7_2 C 0.55705(10) 0.25640(7) 0.33671(11)
C8_2 C 0.54655(12) 0.21599(7) 0.40468(12)
C9_2 C 0.54330(13) 0.24740(8) 0.43142(12)
H9_2 H 0.5398 0.2454 0.4647
C10_2 C 0.54504(11) 0.28273(7) 0.41012(12)
N11_2 N 0.55214(8) 0.28737(6) 0.36369(9)
C_2 C 0.53633(11) 0.31612(7) 0.43939(13)
OB_2 O 0.54329(10) 0.18123(5) 0.42239(9)
HB_2 H 0.5391 0.1824 0.4517
O_2 O 0.53676(8) 0.31429(5) 0.48302(9)
N_3 N 0.52669(9) 0.34753(6) 0.41477(9)
H0_3 H 0.5247 0.3443 0.3840
C2_3 C 0.51942(11) 0.38418(7) 0.42970(12)
C3_3 C 0.52465(13) 0.39721(8) 0.47477(13)
H3_3 H 0.5314 0.3804 0.4998
C4_3 C 0.52010(16) 0.43546(8) 0.48404(14)
H4_3 H 0.5224 0.4440 0.5157
C5_3 C 0.51240(14) 0.46084(8) 0.44881(13)
H5_3 H 0.5105 0.4867 0.4560
C6_3 C 0.50730(11) 0.44863(8) 0.40210(12)
C7_3 C 0.50812(10) 0.40974(7) 0.39274(11)
C8_3 C 0.50259(12) 0.47235(7) 0.36213(13)
C9_3 C 0.49619(11) 0.45782(8) 0.31834(13)
H9_3 H 0.4932 0.4736 0.2916
C10_3 C 0.49410(10) 0.41880(7) 0.31359(11)
N11_3 N 0.50004(8) 0.39515(6) 0.34907(9)
C_3 C 0.48378(10) 0.40163(8) 0.26655(12)
OB_3 O 0.50589(10) 0.50947(5) 0.37195(9)
O_3 O 0.48692(8) 0.41939(6) 0.22956(8)
CG_3 C 0.51074(15) 0.53506(8) 0.33316(15)
HG1_3 H 0.4803 0.5352 0.3142
HG2_3 H 0.5379 0.5271 0.3125
CD_3 C 0.52045(19) 0.57289(9) 0.35151(16)
HD_3 H 0.5495 0.5716 0.3729
CE1_3 C 0.5318(2) 0.59981(10) 0.31237(18)
HE1A_3 H 0.5381 0.6246 0.3257
HE1B_3 H 0.5608 0.5913 0.2953
HE1C_3 H 0.5040 0.6011 0.2906
CE2_3 C 0.4771(2) 0.58640(10) 0.38022(17)
HE2A_3 H 0.4838 0.6115 0.3923
HE2B_3 H 0.4479 0.5870 0.3601
HE2C_3 H 0.4716 0.5694 0.4068
N_4 N 0.47169(8) 0.36501(6) 0.26892(9)
H0_4 H 0.4690 0.3564 0.2979
C2_4 C 0.46283(10) 0.33875(8) 0.23428(12)
C3_4 C 0.46559(11) 0.34590(9) 0.18590(13)
H3_4 H 0.4726 0.3703 0.1748
C4_4 C 0.45803(12) 0.31710(10) 0.15421(14)
H4_4 H 0.4592 0.3222 0.1213
C5_4 C 0.44877(13) 0.28076(10) 0.16917(14)
H5_4 H 0.4443 0.2614 0.1467
C6_4 C 0.44611(11) 0.27298(9) 0.21783(12)
C7_4 C 0.45157(10) 0.30224(8) 0.25049(12)
C8_4 C 0.43837(12) 0.23673(9) 0.23583(14)
C9_4 C 0.43502(12) 0.23148(9) 0.28401(14)
H9_4 H 0.4307 0.2073 0.2969
C10_4 C 0.43818(10) 0.26285(8) 0.31334(12)
N11_4 N 0.44681(8) 0.29696(6) 0.29835(10)
C_4 C 0.43056(11) 0.25716(8) 0.36485(12)
OB_4 O 0.43528(11) 0.20923(7) 0.20332(10)
O_4 O 0.42748(8) 0.22526(6) 0.38164(8)
CG_4 C 0.4295(6) 0.17156(18) 0.2201(4)
HG1_4 H 0.3971 0.1684 0.2349
HG2_4 H 0.4549 0.1656 0.2438
CD_4 C 0.4344(5) 0.1458(2) 0.1766(3)
HD_4 H 0.4304 0.1196 0.1883
CE1_4 C 0.3911(4) 0.1539(2) 0.1457(4)
HE1A_4 H 0.3610 0.1512 0.1641
HE1B_4 H 0.3934 0.1794 0.1335
HE1C_4 H 0.3905 0.1363 0.1192
CE2_4 C 0.4847(5) 0.1482(3) 0.1554(4)
HE2A_4 H 0.5092 0.1423 0.1795
HE2B_4 H 0.4873 0.1304 0.1293
HE2C_4 H 0.4902 0.1735 0.1436
N_5 N 0.42599(9) 0.28721(6) 0.39173(10)
H0_5 H 0.4271 0.3095 0.3789
C2_5 C 0.41913(12) 0.28331(8) 0.44194(12)
H2A_5 H 0.4474 0.2695 0.4550
H2B_5 H 0.3897 0.2679 0.4474
C7_5 C 0.41376(10) 0.31877(7) 0.46862(13)
C6_5 C 0.41818(11) 0.31695(8) 0.51727(12)
H6_5 H 0.4259 0.2939 0.5320
N11_5 N 0.40389(9) 0.35062(7) 0.44547(10)
C10_5 C 0.39746(11) 0.38144(8) 0.47220(14)
C_5 C 0.38721(12) 0.41769(9) 0.44771(15)
O_5 O 0.38492(11) 0.44680(6) 0.47001(11)
C9_5 C 0.40071(11) 0.38180(8) 0.52084(13)
H9_5 H 0.3958 0.4043 0.5380
C8_5 C 0.41137(11) 0.34847(8) 0.54450(14)
OB_5 O 0.41462(9) 0.34821(6) 0.59165(9)
HB_5 H 0.4211 0.3265 0.6010
N_6 N 0.38068(9) 0.41548(7) 0.40006(12)
H0_6 H 0.3784 0.3928 0.3883
C2_6 C 0.37723(11) 0.44431(9) 0.36780(15)
C3_6 C 0.38113(15) 0.48181(9) 0.37969(19)
H3_6 H 0.3845 0.4892 0.4117
C4_6 C 0.38005(17) 0.50841(11) 0.3435(2)
H4_6 H 0.3816 0.5340 0.3520
C5_6 C 0.37694(17) 0.49989(12) 0.2972(2)
H5_6 H 0.3777 0.5190 0.2740
C6_6 C 0.37252(13) 0.46181(10) 0.28373(17)
C7_6 C 0.37063(11) 0.43423(9) 0.31896(15)
C8_6 C 0.36903(14) 0.45027(12) 0.23559(17)
C9_6 C 0.36204(12) 0.41364(12) 0.22592(15)
H9_6 H 0.3608 0.4052 0.1942
C10_6 C 0.35676(11) 0.38840(10) 0.26294(14)
N11_6 N 0.36225(8) 0.39768(7) 0.30855(11)
C_6 C 0.34395(11) 0.34965(10) 0.25241(14)
O_6 O 0.34292(8) 0.33767(8) 0.21147(10)
N_7 N 0.33169(9) 0.32927(7) 0.29081(10)
H0_7 H 0.3311 0.3416 0.3176
C2_7 C 0.31998(10) 0.29191(9) 0.29393(12)
C3_7 C 0.32036(12) 0.26654(11) 0.25775(14)
H3_7 H 0.3266 0.2747 0.2265
C4_7 C 0.31178(12) 0.22898(11) 0.26633(14)
H4_7 H 0.3111 0.2120 0.2406
C5_7 C 0.30432(12) 0.21601(10) 0.31103(14)
H5_7 H 0.3008 0.1900 0.3164
C6_7 C 0.30180(11) 0.24096(8) 0.34914(12)
C7_7 C 0.30823(10) 0.27970(8) 0.34097(12)
C8_7 C 0.29430(11) 0.22999(8) 0.39693(13)
C9_7 C 0.29041(11) 0.25674(8) 0.43099(13)
H9_7 H 0.2848 0.2498 0.4629
C10_7 C 0.29481(10) 0.29473(8) 0.41876(12)
N11_7 N 0.30360(8) 0.30604(6) 0.37491(10)
C_7 C 0.28744(11) 0.32325(8) 0.45590(14)
OB_7 O 0.29130(9) 0.19328(6) 0.40634(9)
HB_7 H 0.2861 0.1902 0.4353
O_7 O 0.28693(8) 0.31459(6) 0.49787(9)
N_8 N 0.28130(9) 0.35868(7) 0.44029(11)
H0_8 H 0.2840 0.3618 0.4096
C2_8 C 0.27122(12) 0.39099(9) 0.46611(15)
C3_8 C 0.27324(14) 0.39254(10) 0.51485(16)
H3_8 H 0.2816 0.3707 0.5321
C4_8 C 0.26315(16) 0.42575(12) 0.53957(19)
H4_8 H 0.2640 0.4261 0.5731
C5_8 C 0.25215(16) 0.45714(13) 0.5151(2)
H5_8 H 0.2460 0.4796 0.5318
C6_8 C 0.24974(13) 0.45705(10) 0.4662(2)
C7_8 C 0.25944(12) 0.42313(9) 0.44073(16)
C8_8 C 0.23921(17) 0.48890(12) 0.4406(2)
C9_8 C 0.23885(15) 0.48670(10) 0.3919(2)
H9_8 H 0.2328 0.5084 0.3735
C10_8 C 0.24751(12) 0.45223(10) 0.36975(18)
N11_8 N 0.25662(9) 0.42115(7) 0.39282(14)
C_8 C 0.24540(14) 0.45327(14) 0.3185(2)
OB_8 O 0.22825(16) 0.51941(9) 0.4655(2)
O_8 O 0.24629(12) 0.48262(10) 0.29658(16)
CG_8 C 0.2175(4) 0.55310(16) 0.4414(3)
HG1_8 H 0.1942 0.5483 0.4154
HG2_8 H 0.2478 0.5636 0.4277
CD_8 C 0.1949(6) 0.5813(2) 0.4773(5)
HD_8 H 0.1632 0.5720 0.4901
CE1_8 C 0.2330(6) 0.5867(3) 0.5168(5)
HE1A_8 H 0.2376 0.5631 0.5337
HE1B_8 H 0.2641 0.5946 0.5030
HE1C_8 H 0.2215 0.6058 0.5389
CE2_8 C 0.1887(9) 0.6191(3) 0.4516(5)
HE2A_8 H 0.1646 0.6164 0.4262
HE2B_8 H 0.1775 0.6380 0.4740
HE2C_8 H 0.2200 0.6268 0.4382
N_9 N 0.24179(11) 0.41971(12) 0.29529(15)
H0_9 H 0.2412 0.3999 0.3136
C2_9 C 0.23892(17) 0.4124(2) 0.2479(2)
C3_9 C 0.24760(18) 0.4392(2) 0.2139(2)
H3_9 H 0.2552 0.4640 0.2230
C4_9 C 0.2452(2) 0.4297(3) 0.1652(3)
H4_9 H 0.2509 0.4487 0.1425
C5_9 C 0.2349(2) 0.3943(3) 0.1494(3)
H5_9 H 0.2341 0.3882 0.1167
C6_9 C 0.22571(19) 0.3675(3) 0.1847(3)
C7_9 C 0.22773(15) 0.3767(2) 0.2317(2)
C8_9 C 0.2132(2) 0.3308(3) 0.1715(3)
C9_9 C 0.2019(2) 0.3035(3) 0.2061(3)
H9_9 H 0.1929 0.2787 0.1981
C10_9 C 0.20493(16) 0.3159(2) 0.2531(2)
N11_9 N 0.21680(13) 0.35008(15) 0.26702(17)
C_9 C 0.19371(17) 0.28829(17) 0.2889(3)
O_9 O 0.18721(13) 0.25387(12) 0.2844(2)
OB_9 O 0.21213(16) 0.3252(2) 0.1248(2)
CG_9 C 0.1912(4) 0.2948(4) 0.1045(4)
HG1_9 H 0.1584 0.2902 0.1179
HG2_9 H 0.2116 0.2723 0.1097
CD_9 C 0.1874(5) 0.3046(5) 0.0477(4)
HD_9 H 0.1705 0.2836 0.0312
CE1_9 C 0.1587(3) 0.3436(4) 0.0357(4)
HE1A_9 H 0.1255 0.3425 0.0485
HE1B_9 H 0.1763 0.3645 0.0500
HE1C_9 H 0.1571 0.3470 0.0014
CE2_9 C 0.2374(4) 0.3098(6) 0.0263(4)
HE2A_9 H 0.2571 0.2875 0.0320
HE2B_9 H 0.2341 0.3139 -0.0077
HE2C_9 H 0.2533 0.3315 0.0408
C9_10 C 0.16878(13) 0.26884(12) 0.5430(2)
C10_10 C 0.16994(13) 0.22977(10) 0.5428(2)
C11_10 C 0.16916(12) 0.21200(11) 0.4990(2)
H11_10 H 0.1689 0.1855 0.4982
C1_10 C 0.17510(14) 0.20496(12) 0.5836(2)
O1_10 O 0.17724(10) 0.17055(7) 0.58097(15)
N1_10 N 0.17931(14) 0.22098(11) 0.6269(2)
H1_10 H 0.1767 0.2453 0.6303
C8_10 C 0.16900(13) 0.28825(11) 0.5004(2)
H8_10 H 0.1684 0.3147 0.5012
C6_10 C 0.17007(12) 0.27045(10) 0.4568(2)
C2_10 C 0.17542(13) 0.29541(11) 0.4162(2)
O2_10 O 0.17757(11) 0.32942(7) 0.41897(14)
N2_10 N 0.17996(14) 0.27955(11) 0.3722(2)
H2_10 H 0.1776 0.2553 0.3686
C7_10 C 0.16878(13) 0.23140(11) 0.4564(2)
N_11 N 0.24138(11) 0.08099(12) 0.70505(15)
H0_11 H 0.2405 0.1007 0.6865
C2_11 C 0.23880(16) 0.0888(2) 0.7519(2)
C3_11 C 0.24805(17) 0.0611(2) 0.7871(2)
H3_11 H 0.2559 0.0363 0.7782
C4_11 C 0.2454(2) 0.0706(3) 0.8342(3)
H4_11 H 0.2510 0.0516 0.8568
C5_11 C 0.2352(3) 0.1059(3) 0.8506(3)
H5_11 H 0.2345 0.1119 0.8832
C6_11 C 0.22586(19) 0.1327(3) 0.8141(3)
C7_11 C 0.22718(16) 0.1238(2) 0.7685(2)
C8_11 C 0.2137(2) 0.1686(3) 0.8289(3)
C9_11 C 0.2028(2) 0.1954(3) 0.7945(3)
H9_11 H 0.1944 0.2202 0.8030
C10_11 C 0.20472(16) 0.1841(2) 0.7466(2)
N11_11 N 0.21673(13) 0.15039(16) 0.73294(17)
C_11 C 0.19324(19) 0.21209(19) 0.7111(3)
OB_11 O 0.21253(18) 0.1742(3) 0.8757(2)
O_11 O 0.18714(14) 0.24589(12) 0.7155(2)
CG_11 C 0.1904(4) 0.2050(4) 0.8965(4)
HG1_11 H 0.1576 0.2094 0.8828
HG2_11 H 0.2105 0.2277 0.8921
CD_11 C 0.1864(4) 0.1939(4) 0.9534(4)
HD_11 H 0.1709 0.2149 0.9710
CE1_11 C 0.1579(3) 0.1553(4) 0.9655(3)
HE1A_11 H 0.1240 0.1572 0.9548
HE1B_11 H 0.1740 0.1345 0.9494
HE1C_11 H 0.1586 0.1511 0.9997
CE2_11 C 0.2392(5) 0.1880(6) 0.9717(5)
HE2A_11 H 0.2586 0.2104 0.9654
HE2B_11 H 0.2385 0.1832 1.0057
HE2C_11 H 0.2539 0.1666 0.9555
N_12 N 0.28106(9) 0.14102(6) 0.56009(11)
H0_12 H 0.2840 0.1380 0.5908
C2_12 C 0.27069(11) 0.10899(8) 0.53407(14)
C3_12 C 0.27243(14) 0.10712(10) 0.48515(15)
H3_12 H 0.2799 0.1289 0.4675
C4_12 C 0.26344(16) 0.07392(12) 0.46160(19)
H4_12 H 0.2654 0.0733 0.4281
C5_12 C 0.25205(16) 0.04263(14) 0.4851(2)
H5_12 H 0.2455 0.0203 0.4682
C6_12 C 0.24984(13) 0.04281(10) 0.5343(2)
C7_12 C 0.25899(11) 0.07683(9) 0.55923(16)
C8_12 C 0.23920(17) 0.01103(12) 0.5605(3)
C9_12 C 0.23832(15) 0.01349(10) 0.6083(2)
H9_12 H 0.2316 -0.0080 0.6268
C10_12 C 0.24739(13) 0.04788(10) 0.63042(18)
N11_12 N 0.25656(9) 0.07916(7) 0.60752(13)
C_12 C 0.24511(14) 0.04744(14) 0.6816(2)
OB_12 O 0.22861(18) -0.01963(9) 0.5349(2)
O_12 O 0.24586(13) 0.01806(10) 0.70467(16)
CG_12 C 0.2149(4) -0.05263(17) 0.5574(4)
HG1_12 H 0.1890 -0.0472 0.5808
HG2_12 H 0.2433 -0.0631 0.5745
CD_12 C 0.1961(6) -0.0812(2) 0.5218(5)
HD_12 H 0.1625 -0.0756 0.5098
CE1_12 C 0.2324(6) -0.0867(3) 0.4838(5)
HE1A_12 H 0.2200 -0.1051 0.4612
HE1B_12 H 0.2382 -0.0630 0.4676
HE1C_12 H 0.2631 -0.0957 0.4975
CE2_12 C 0.1999(8) -0.1196(3) 0.5484(5)
HE2A_12 H 0.1772 -0.1197 0.5751
HE2B_12 H 0.1916 -0.1398 0.5266
HE2C_12 H 0.2334 -0.1230 0.5600
N_13 N 0.33139(9) 0.17058(7) 0.70925(10)
H0_13 H 0.3306 0.1582 0.6824
C2_13 C 0.31997(10) 0.20812(9) 0.70606(12)
C3_13 C 0.32025(12) 0.23298(11) 0.74221(14)
H3_13 H 0.3261 0.2246 0.7735
C4_13 C 0.31195(13) 0.27105(11) 0.73367(15)
H4_13 H 0.3119 0.2880 0.7594
C5_13 C 0.30394(12) 0.28412(10) 0.68888(14)
H5_13 H 0.2999 0.3101 0.6836
C6_13 C 0.30167(10) 0.25894(8) 0.65066(12)
C7_13 C 0.30794(10) 0.22055(8) 0.65914(12)
C8_13 C 0.29403(11) 0.27003(8) 0.60346(13)
C9_13 C 0.29001(11) 0.24276(8) 0.56897(12)
H9_13 H 0.2844 0.2496 0.5370
C10_13 C 0.29416(11) 0.20541(8) 0.58131(12)
N11_13 N 0.30391(9) 0.19384(7) 0.62519(10)
C_13 C 0.28724(11) 0.17631(8) 0.54400(14)
OB_13 O 0.29106(9) 0.30658(6) 0.59387(9)
HB_13 H 0.2859 0.3096 0.5649
O_13 O 0.28680(8) 0.18520(6) 0.50226(9)
N_14 N 0.38026(9) 0.08475(7) 0.59993(12)
H0_14 H 0.3782 0.1074 0.6117
C2_14 C 0.37656(12) 0.05557(9) 0.63229(15)
C3_14 C 0.38050(14) 0.01819(9) 0.62026(18)
H3_14 H 0.3841 0.0110 0.5882
C4_14 C 0.37906(17) -0.00887(11) 0.6561(2)
H4_14 H 0.3798 -0.0344 0.6474
C5_14 C 0.37663(17) -0.00012(12) 0.7027(2)
H5_14 H 0.3778 -0.0192 0.7259
C6_14 C 0.37230(13) 0.03793(10) 0.71642(18)
C7_14 C 0.37028(11) 0.06573(9) 0.68046(15)
C8_14 C 0.36890(14) 0.04957(13) 0.76391(18)
C9_14 C 0.36200(12) 0.08652(12) 0.77461(16)
H9_14 H 0.3606 0.0950 0.8064
C10_14 C 0.35706(11) 0.11129(10) 0.73651(14)
N11_14 N 0.36191(9) 0.10233(7) 0.69124(12)
C_14 C 0.34367(11) 0.15021(10) 0.74776(14)
OB_14 O 0.37243(14) 0.02229(10) 0.79708(15)
O_14 O 0.34259(8) 0.16210(8) 0.78864(10)
CG_14 C 0.3740(4) 0.0318(2) 0.8446(2)
HG1_14 H 0.3450 0.0473 0.8518
HG2_14 H 0.4033 0.0473 0.8502
CD_14 C 0.3751(7) -0.0002(3) 0.8782(4)
HD_14 H 0.4032 -0.0171 0.8711
CE1_14 C 0.3768(9) 0.0124(3) 0.9287(4)
HE1A_14 H 0.3775 -0.0094 0.9495
HE1B_14 H 0.4062 0.0275 0.9339
HE1C_14 H 0.3478 0.0274 0.9356
CE2_14 C 0.3260(6) -0.0202(3) 0.8688(5)
HE2A_14 H 0.3233 -0.0419 0.8895
HE2B_14 H 0.2990 -0.0030 0.8751
HE2C_14 H 0.3247 -0.0283 0.8358
N_15 N 0.42578(9) 0.21267(6) 0.60842(10)
H0_15 H 0.4272 0.1904 0.6213
C2_15 C 0.41890(12) 0.21664(8) 0.55804(12)
H2A_15 H 0.4472 0.2304 0.5451
H2B_15 H 0.3895 0.2321 0.5525
C7_15 C 0.41337(10) 0.18117(7) 0.53113(13)
C6_15 C 0.41775(11) 0.18307(8) 0.48335(13)
H6_15 H 0.4256 0.2062 0.4688
N11_15 N 0.40294(9) 0.14933(7) 0.55413(10)
C10_15 C 0.39719(11) 0.11857(8) 0.52789(13)
C_15 C 0.38672(13) 0.08258(9) 0.55177(15)
O_15 O 0.38378(10) 0.05331(6) 0.52992(10)
C9_15 C 0.40051(11) 0.11819(8) 0.47916(13)
H9_15 H 0.3959 0.0956 0.4621
C8_15 C 0.41073(11) 0.15123(8) 0.45538(13)
OB_15 O 0.41412(8) 0.15168(6) 0.40810(9)
HB_15 H 0.4203 0.1734 0.3990
N_16 N 0.47158(8) 0.13506(6) 0.73081(9)
H0_16 H 0.4684 0.1436 0.7019
C2_16 C 0.46301(10) 0.16126(9) 0.76574(12)
C3_16 C 0.46561(11) 0.15395(9) 0.81369(12)
H3_16 H 0.4723 0.1294 0.8246
C4_16 C 0.45826(13) 0.18306(10) 0.84586(14)
H4_16 H 0.4594 0.1779 0.8787
C5_16 C 0.44941(13) 0.21895(10) 0.83096(14)
H5_16 H 0.4455 0.2384 0.8534
C6_16 C 0.44622(11) 0.22681(9) 0.78242(13)
C7_16 C 0.45178(10) 0.19796(8) 0.74924(12)
C8_16 C 0.43845(12) 0.26321(9) 0.76410(14)
C9_16 C 0.43463(12) 0.26832(9) 0.71647(13)
H9_16 H 0.4297 0.2925 0.7037
C10_16 C 0.43804(10) 0.23734(8) 0.68684(12)
N11_16 N 0.44669(8) 0.20291(6) 0.70197(10)
C_16 C 0.42989(10) 0.24303(8) 0.63525(12)
O_16 O 0.42732(8) 0.27478(5) 0.61839(8)
N_17 N 0.52637(9) 0.15266(6) 0.58494(9)
H0_17 H 0.5245 0.1559 0.6157
C2_17 C 0.51897(11) 0.11614(7) 0.56999(12)
C3_17 C 0.52434(13) 0.10269(8) 0.52496(13)
H3_17 H 0.5311 0.1195 0.4999
C4_17 C 0.52004(16) 0.06475(9) 0.51534(14)
H4_17 H 0.5225 0.0563 0.4837
C5_17 C 0.51221(14) 0.03904(8) 0.55121(13)
H5_17 H 0.5104 0.0132 0.5442
C6_17 C 0.50703(12) 0.05168(8) 0.59811(12)
C7_17 C 0.50770(10) 0.09014(7) 0.60718(12)
C8_17 C 0.50217(12) 0.02734(7) 0.63744(13)
C9_17 C 0.49603(11) 0.04238(8) 0.68158(13)
H9_17 H 0.4934 0.0267 0.7085
C10_17 C 0.49365(10) 0.08117(7) 0.68641(11)
N11_17 N 0.50003(8) 0.10484(6) 0.65052(9)
C_17 C 0.48415(10) 0.09816(8) 0.73345(12)
OB_17 O 0.50571(10) -0.00925(5) 0.62803(9)
O_17 O 0.48687(8) 0.08049(6) 0.77020(8)
CG_17 C 0.51010(16) -0.03460(8) 0.66670(15)
HG1_17 H 0.4795 -0.0347 0.6853
HG2_17 H 0.5371 -0.0267 0.6877
CD_17 C 0.5201(2) -0.07319(9) 0.64754(17)
HD_17 H 0.5492 -0.0722 0.6264
CE1_17 C 0.5306(2) -0.10031(10) 0.68864(19)
HE1A_17 H 0.5588 -0.0914 0.7067
HE1B_17 H 0.5020 -0.1016 0.7093
HE1C_17 H 0.5375 -0.1252 0.6760
CE2_17 C 0.4767(2) -0.08688(10) 0.61975(17)
HE2A_17 H 0.4835 -0.1119 0.6075
HE2B_17 H 0.4480 -0.0878 0.6403
HE2C_17 H 0.4703 -0.0699 0.5934
N_18 N 0.57223(8) 0.20285(6) 0.72842(9)
H0_18 H 0.5732 0.1857 0.7062
C2_18 C 0.56568(10) 0.23908(7) 0.71301(11)
C3_18 C 0.56726(12) 0.27029(8) 0.74188(13)
H3_18 H 0.5720 0.2674 0.7749
C4_18 C 0.56203(14) 0.30584(8) 0.72285(14)
H4_18 H 0.5631 0.3268 0.7433
C5_18 C 0.55547(13) 0.31145(8) 0.67574(13)
H5_18 H 0.5528 0.3361 0.6637
C6_18 C 0.55266(11) 0.28072(7) 0.64492(12)
C7_18 C 0.55674(10) 0.24371(7) 0.66341(11)
C8_18 C 0.54608(12) 0.28395(7) 0.59530(12)
C9_18 C 0.54252(13) 0.25260(8) 0.56863(12)
H9_18 H 0.5387 0.2545 0.5354
C10_18 C 0.54452(11) 0.21749(7) 0.59015(12)
N11_18 N 0.55174(8) 0.21266(6) 0.63618(9)
C_18 C 0.53590(11) 0.18368(7) 0.56054(12)
OB_18 O 0.54318(10) 0.31885(5) 0.57745(9)
HB_18 H 0.5386 0.3177 0.5482
O_18 O 0.53628(8) 0.18566(5) 0.51723(9)
N_19 N 0.61744(10) 0.09313(9) 0.64817(13)
C2_19 C 0.61770(11) 0.07579(9) 0.69361(15)
C3_19 C 0.62860(13) 0.03784(11) 0.69523(18)
H3_19 H 0.6340 0.0246 0.6667
C4_19 C 0.63164(14) 0.01928(10) 0.7376(2)
H4_19 H 0.6389 -0.0066 0.7376
C5_19 C 0.62457(13) 0.03692(10) 0.77947(17)
H5_19 H 0.6272 0.0236 0.8084
C6_19 C 0.61316(10) 0.07556(8) 0.77938(14)
C7_19 C 0.60883(10) 0.09526(8) 0.73595(13)
C8_19 C 0.60582(10) 0.09597(8) 0.82254(13)
C9_19 C 0.59423(10) 0.13258(8) 0.82048(12)
H9_19 H 0.5896 0.1466 0.8485
C10_19 C 0.58924(10) 0.14934(8) 0.77625(12)
N11_19 N 0.59571(8) 0.13222(6) 0.73548(10)
C_19 C 0.57744(10) 0.19012(8) 0.77359(12)
OB_19 O 0.61263(8) 0.07587(6) 0.86200(10)
O_19 O 0.57386(8) 0.20942(6) 0.80895(8)
CG_19 C 0.60741(14) 0.09451(10) 0.90608(15)
HG1_19 H 0.5728 0.1016 0.9109
HG2_19 H 0.6273 0.1175 0.9063
CD_19 C 0.62390(19) 0.06902(13) 0.94495(18)
HD_19 H 0.6583 0.0615 0.9380
CE1_19 C 0.6242(2) 0.09089(15) 0.99182(18)
HE1A_19 H 0.6349 0.0745 1.0175
HE1B_19 H 0.6466 0.1121 0.9893
HE1C_19 H 0.5912 0.1000 0.9985
CE2_19 C 0.5932(3) 0.03372(15) 0.9460(2)
HE2A_19 H 0.6046 0.0175 0.9716
HE2B_19 H 0.5589 0.0403 0.9513
HE2C_19 H 0.5963 0.0206 0.9158
OA_24 O 0.61690(8) 0.12692(7) 0.64429(9)
OB_24 O 0.61805(12) 0.07294(8) 0.61294(12)
NA_25 N 0.18821(13) 0.30201(12) 0.3345(2)
HA_25 H 0.1902 0.3262 0.3391
NB_25 N 0.18784(13) 0.19840(13) 0.6656(2)
HB_25 H 0.1899 0.1742 0.6611
CG_4 C 0.4266(13) 0.1721(5) 0.2192(10)
HG1_4 H 0.3999 0.1720 0.2427
HG2_4 H 0.4564 0.1621 0.2346
CD_4 C 0.4126(16) 0.1474(7) 0.1774(12)
HD_4 H 0.3783 0.1534 0.1681
CE1_4 C 0.4453(19) 0.1546(9) 0.1353(12)
HE1A_4 H 0.4446 0.1812 0.1275
HE1B_4 H 0.4788 0.1471 0.1430
HE1C_4 H 0.4335 0.1402 0.1082
CE2_4 C 0.416(2) 0.1058(6) 0.1864(13)
HE2A_4 H 0.3958 0.0991 0.2134
HE2B_4 H 0.4050 0.0922 0.1584
HE2C_4 H 0.4503 0.0991 0.1931
OB_6 O 0.3749(6) 0.4748(3) 0.1997(4)
CG_6 C 0.3787(8) 0.4618(4) 0.1513(4)
HG1_6 H 0.3502 0.4460 0.1433
HG2_6 H 0.4087 0.4467 0.1475
CD_6 C 0.3805(9) 0.4958(3) 0.1179(4)
HD_6 H 0.4085 0.5120 0.1275
CE1_6 C 0.3892(15) 0.4824(5) 0.0682(5)
HE1A_6 H 0.4192 0.4676 0.0673
HE1B_6 H 0.3615 0.4671 0.0579
HE1C_6 H 0.3925 0.5040 0.0472
CE2_6 C 0.3336(9) 0.5191(4) 0.1195(7)
HE2A_6 H 0.3280 0.5277 0.1519
HE2B_6 H 0.3369 0.5406 0.0985
HE2C_6 H 0.3059 0.5037 0.1092
OB_6 O 0.3686(10) 0.4813(6) 0.2089(7)
CG_6 C 0.3659(10) 0.4731(7) 0.1597(8)
HG1_6 H 0.3439 0.4516 0.1543
HG2_6 H 0.3987 0.4665 0.1477
CD_6 C 0.3467(10) 0.5069(9) 0.1338(10)
HD_6 H 0.3693 0.5282 0.1402
CE1_6 C 0.2943(11) 0.5191(7) 0.1464(11)
HE1A_6 H 0.2855 0.5411 0.1278
HE1B_6 H 0.2715 0.4988 0.1394
HE1C_6 H 0.2927 0.5252 0.1801
CE2_6 C 0.3487(10) 0.4979(9) 0.0808(9)
HE2A_6 H 0.3365 0.5192 0.0627
HE2B_6 H 0.3825 0.4926 0.0717
HE2C_6 H 0.3284 0.4760 0.0742
CE1_10 C 0.1309(11) 0.3821(4) 0.6297(9)
HE1A_10 H 0.1589 0.3977 0.6212
HE1B_10 H 0.1064 0.3831 0.6045
HE1C_10 H 0.1166 0.3912 0.6592
CD_10 C 0.1482(8) 0.3408(4) 0.6365(8)
HD_10 H 0.1747 0.3383 0.6607
CE2_10 C 0.1021(9) 0.3192(7) 0.6497(10)
HE2A_10 H 0.0908 0.3272 0.6809
HE2B_10 H 0.0765 0.3241 0.6262
HE2C_10 H 0.1093 0.2924 0.6503
CG_10 C 0.1639(11) 0.3271(5) 0.5876(9)
HG1_10 H 0.1401 0.3360 0.5638
HG2_10 H 0.1961 0.3380 0.5798
OB_10 O 0.1671(7) 0.2876(4) 0.5852(6)
CE1_10 C 0.1273(6) 0.3273(3) 0.6630(6)
HE1D_10 H 0.1232 0.3001 0.6626
HE1E_10 H 0.1299 0.3359 0.6957
HE1F_10 H 0.0991 0.3391 0.6478
CD_10 C 0.1738(5) 0.3377(3) 0.6362(4)
HD1_10 H 0.2028 0.3252 0.6508
CE2_10 C 0.1801(6) 0.3795(2) 0.6368(5)
HE2D_10 H 0.1841 0.3880 0.6694
HE2E_10 H 0.2091 0.3863 0.6185
HE2F_10 H 0.1513 0.3913 0.6228
CG_10 C 0.1678(8) 0.3252(4) 0.5850(6)
HG3_10 H 0.1364 0.3343 0.5719
HG4_10 H 0.1948 0.3349 0.5654
OB_10 O 0.1686(3) 0.2857(3) 0.5863(4)
OI_10 O 0.1674(6) 0.2127(3) 0.4143(4)
CJ_10 C 0.1612(6) 0.1735(3) 0.4130(5)
HJ1_10 H 0.1314 0.1669 0.4307
HJ2_10 H 0.1893 0.1616 0.4291
CK_10 C 0.1573(9) 0.1588(4) 0.3652(6)
HK_10 H 0.1904 0.1687 0.3574
CM2_10 C 0.1768(6) 0.1192(2) 0.3649(4)
HM2A_10 H 0.1889 0.1127 0.3964
HM2B_10 H 0.1505 0.1020 0.3560
HM2C_10 H 0.2034 0.1172 0.3420
CM1_10 C 0.1369(13) 0.1762(5) 0.3238(8)
HM1A_10 H 0.1396 0.1592 0.2969
HM1B_10 H 0.1024 0.1821 0.3293
HM1C_10 H 0.1547 0.1993 0.3169
OI_10 O 0.1702(11) 0.2154(5) 0.4133(6)
CJ_10 C 0.1754(11) 0.1752(5) 0.4163(7)
HJ3_10 H 0.1485 0.1639 0.4347
HJ4_10 H 0.2070 0.1682 0.4308
CK_10 C 0.1730(7) 0.1638(6) 0.3646(7)
HK1_10 H 0.1780 0.1362 0.3627
CM2_10 C 0.2115(9) 0.1826(7) 0.3344(9)
HM2D_10 H 0.2082 0.1741 0.3016
HM2E_10 H 0.2072 0.2097 0.3357
HM2F_10 H 0.2441 0.1760 0.3462
CM1_10 C 0.1214(6) 0.1728(4) 0.3460(6)
HM1D_10 H 0.0971 0.1605 0.3659
HM1E_10 H 0.1162 0.1998 0.3468
HM1F_10 H 0.1182 0.1639 0.3135
OB_16 O 0.4361(4) 0.29044(17) 0.7976(3)
CG_16 C 0.4280(5) 0.32792(19) 0.7809(3)
HG1_16 H 0.3949 0.3303 0.7671
HG2_16 H 0.4523 0.3345 0.7564
CD_16 C 0.4334(4) 0.3534(2) 0.8238(3)
HD_16 H 0.4288 0.3794 0.8119
CE1_16 C 0.3891(5) 0.3449(2) 0.8538(4)
HE1A_16 H 0.3595 0.3471 0.8346
HE1B_16 H 0.3916 0.3195 0.8663
HE1C_16 H 0.3876 0.3626 0.8801
CE2_16 C 0.4844(5) 0.3520(3) 0.8449(4)
HE2A_16 H 0.5084 0.3583 0.8205
HE2B_16 H 0.4868 0.3700 0.8708
HE2C_16 H 0.4909 0.3269 0.8569
OB_16 O 0.4333(15) 0.2915(6) 0.7948(10)
CG_16 C 0.435(3) 0.3292(7) 0.7781(13)
HG1_16 H 0.4160 0.3316 0.7486
HG2_16 H 0.4694 0.3363 0.7712
CD_16 C 0.4143(19) 0.3545(7) 0.8160(13)
HD_16 H 0.3794 0.3474 0.8210
CE1_16 C 0.442(3) 0.3491(11) 0.8625(13)
HE1A_16 H 0.4276 0.3656 0.8865
HE1B_16 H 0.4383 0.3232 0.8728
HE1C_16 H 0.4761 0.3551 0.8582
CE2_16 C 0.4159(15) 0.3964(6) 0.8041(12)
HE2A_16 H 0.4018 0.4107 0.8302
HE2B_16 H 0.4499 0.4041 0.7993
HE2C_16 H 0.3971 0.4011 0.7752

#END
