
#######################################################################
#
#                 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_q3pn2at_u_tan2pq3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   26.580(6)
_cell_length_b                   31.783(5)
_cell_length_c                   39.824(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.150(3)
_cell_angle_gamma                90
_cell_volume                     29936
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1A C 0.1737(5) 0.3411(5) 0.3564(4)
O1A O 0.1801(4) 0.3429(3) 0.3270(3)
N1A N 0.1937(4) 0.3689(4) 0.3834(3)
H1A H 0.184142 0.364761 0.401586
C2A C 0.2384(5) 0.4076(5) 0.5116(3)
O2A O 0.2442(4) 0.4286(4) 0.5398(3)
N2A N 0.2286(4) 0.3674(4) 0.5075(3)
H2A H 0.226506 0.356272 0.486646
C3A C 0.2476(5) 0.2284(5) 0.4585(3)
N3A N 0.2614(3) 0.2625(3) 0.4423(2)
H3A H 0.260436 0.287493 0.451492
O3A O 0.2450(4) 0.1920(3) 0.4484(3)
N4A N 0.3327(3) 0.3448(2) 0.3827(2)
H4A H 0.330099 0.362388 0.398911
C4A C 0.3564(4) 0.3613(4) 0.3622(3)
O4A O 0.3574(3) 0.3433(2) 0.3349(2)
N5A N 0.4315(3) 0.5179(3) 0.4985(2)
H5A H 0.418337 0.498419 0.508062
C5A C 0.4526(4) 0.5534(4) 0.5201(2)
O5A O 0.4751(3) 0.5826(2) 0.51318(18)
C6A C 0.3383(4) 0.4163(3) 0.6494(3)
N6A N 0.3576(4) 0.4334(3) 0.6251(2)
H6A H 0.356022 0.416024 0.607432
O6A O 0.3324(3) 0.4359(2) 0.6734(2)
C7A C 0.3774(6) 0.1717(5) 0.5247(4)
O7A O 0.3770(5) 0.1349(3) 0.5176(3)
N7A N 0.3907(4) 0.2025(3) 0.5068(3)
H7A H 0.393728 0.227792 0.516443
C8A C 0.5403(5) 0.2330(5) 0.5900(3)
N8A N 0.4304(4) 0.2015(3) 0.3809(2)
H8A H 0.401855 0.204418 0.358230
O8A O 0.5480(4) 0.2694(3) 0.5832(2)
C9A C 0.6887(7) 0.1968(6) 0.6669(4)
O9A O 0.6773(6) 0.1700(4) 0.6842(3)
N9A N 0.6256(4) 0.1849(3) 0.4637(3)
H9A H 0.661129 0.180909 0.468877
C10A C 0.8392(6) 0.3135(4) 0.5116(5)
O10A O 0.8473(5) 0.3134(4) 0.4839(3)
N10A N 0.5542(4) 0.1980(3) 0.5759(2)
H10A H 0.551707 0.173621 0.585481
O11A O 0.9104(4) 0.5712(4) 0.6340(3)
N11A N 0.5204(4) 0.2246(3) 0.6154(2)
H11A H 0.516269 0.197736 0.618789
C11A C 0.8918(6) 0.5354(6) 0.6269(4)
C12A C 0.8597(7) 0.4288(7) 0.8065(4)
O12A O 0.8596(6) 0.4300(5) 0.8380(3)
N12A N 0.4708(4) 0.3300(3) 0.7092(3)
H12A H 0.435958 0.336373 0.704404
N13A N 0.6691(5) 0.3346(4) 0.7855(3)
H13X H 0.699166 0.341506 0.806467
N14A N 0.6937(5) 0.2387(4) 0.6761(3)
H14A H 0.702577 0.255020 0.661804
N15A N 0.8461(5) 0.3453(4) 0.5356(3)
H15A H 0.846491 0.338211 0.557055
N16A N 0.8817(5) 0.5125(4) 0.6513(3)
H16A H 0.871768 0.486488 0.643547
N17A N 0.8506(5) 0.3942(4) 0.7869(4)
H17A H 0.851909 0.396463 0.765292
N18A N 0.8389(5) 0.2588(4) 0.7532(3)
H18A H 0.854052 0.271677 0.740500
N19A N 0.9179(5) 0.2735(4) 0.6724(4)
H19A H 0.921817 0.277377 0.695356
N20A N 0.9771(5) 0.3306(3) 0.7877(3)
H20A H 0.982246 0.312661 0.772738
C13A C 0.8273(10) 0.2154(7) 0.7452(6)
O13A O 0.8132(6) 0.1975(5) 0.7679(4)
C14A C 0.9347(6) 0.3054(3) 0.6592(4)
O14A O 0.9376(6) 0.3087(4) 0.6284(4)
C15A C 0.9730(8) 0.3101(4) 0.8152(5)
O15A O 0.9696(6) 0.3333(4) 0.8401(4)
O1B O 0.0918(4) 0.3218(4) 0.4761(3)
N1B N 0.0875(5) 0.3208(5) 0.4425(4)
O2B O 0.0702(4) 0.3529(4) 0.4211(3)
N2B N 0.1287(3) 0.3094(2) 0.3898(2)
C8B C 0.1427(3) 0.3050(3) 0.3624(2)
C7B C 0.1440(3) 0.2665(3) 0.34507(19)
H7B H 0.156135 0.265167 0.326050
C6B C 0.1270(3) 0.2306(3) 0.35693(19)
C5B C 0.1080(2) 0.2338(2) 0.38495(16)
C4B C 0.0872(3) 0.1995(2) 0.3973(2)
H4B H 0.083949 0.172571 0.386180
C3B C 0.0716(3) 0.2050(3) 0.4254(2)
H3B H 0.055915 0.182033 0.432693
C2B C 0.0782(3) 0.2442(3) 0.44368(19)
H2B H 0.068106 0.247045 0.463572
C1B C 0.0994(3) 0.2783(3) 0.43281(17)
C9B C 0.1121(2) 0.2740(2) 0.40156(14)
N5B N 0.2959(3) 0.3006(3) 0.4097(2)
N3B N 0.2290(3) 0.4096(2) 0.4486(2)
C17B C 0.2413(3) 0.4312(3) 0.47960(19)
C16B C 0.2660(3) 0.4717(3) 0.48753(19)
H16B H 0.275455 0.485172 0.510959
C15B C 0.2758(3) 0.4911(2) 0.4599(2)
C14B C 0.2600(2) 0.4703(2) 0.4248(2)
C13B C 0.2656(3) 0.4884(3) 0.3944(3)
H13B H 0.279435 0.516360 0.396355
C12B C 0.2512(3) 0.4657(4) 0.3621(2)
H12B H 0.253493 0.478656 0.341298
C11B C 0.2331(3) 0.4235(4) 0.35896(18)
H11B H 0.224388 0.408142 0.336509
C10B C 0.2280(3) 0.4045(3) 0.3884(2)
C18B C 0.23883(19) 0.4287(2) 0.42147(17)
N4B N 0.2293(2) 0.2843(2) 0.49422(14)
C26B C 0.2288(2) 0.2440(3) 0.48688(17)
C25B C 0.2191(3) 0.2113(2) 0.5073(2)
H25B H 0.220848 0.182550 0.501325
C24B C 0.2068(3) 0.2227(2) 0.5364(2)
C23B C 0.2034(2) 0.2660(2) 0.54407(14)
C22B C 0.1884(3) 0.2805(3) 0.57172(16)
H22B H 0.178523 0.261010 0.585822
C21B C 0.1879(3) 0.3228(3) 0.57824(17)
H21B H 0.176017 0.332351 0.596082
C20B C 0.2048(3) 0.3525(3) 0.5590(2)
H20B H 0.205223 0.381623 0.564538
C19B C 0.2207(3) 0.3394(2) 0.53223(19)
C27B C 0.21746(16) 0.2955(2) 0.52292(12)
C28B C 0.2762(4) 0.2614(4) 0.4134(3)
C29B C 0.2729(4) 0.2284(4) 0.3909(4)
H29B H 0.261368 0.201429 0.395078
C30B C 0.2866(5) 0.2347(4) 0.3618(3)
H30B H 0.281645 0.212570 0.344533
C31B C 0.3077(4) 0.2735(4) 0.3576(3)
H31B H 0.318893 0.278042 0.338364
C32B C 0.3115(4) 0.3049(3) 0.3827(3)
N6B N 0.3844(3) 0.4176(3) 0.4061(2)
N7B N 0.4094(3) 0.4705(3) 0.4508(2)
C33B C 0.3802(4) 0.4048(3) 0.3736(3)
C34B C 0.3958(4) 0.4268(3) 0.3498(3)
H34B H 0.391996 0.415163 0.326761
C35B C 0.4172(4) 0.4670(4) 0.3616(3)
C36B C 0.4209(4) 0.4838(3) 0.3945(2)
C37B C 0.4406(4) 0.5245(3) 0.4088(3)
H37B H 0.451861 0.543153 0.394805
C38B C 0.4438(4) 0.5374(3) 0.4424(2)
H38B H 0.456288 0.564930 0.451909
C39B C 0.4280(4) 0.5086(3) 0.4622(3)
C40B C 0.4050(4) 0.4579(3) 0.4175(3)
N8B N 0.4203(3) 0.5165(3) 0.5598(2)
N9B N 0.3880(3) 0.4766(3) 0.5946(2)
C41B C 0.4440(4) 0.5514(4) 0.5551(2)
C42B C 0.4580(4) 0.5856(3) 0.5789(3)
H42B H 0.474169 0.609928 0.573922
C43B C 0.4483(4) 0.5844(3) 0.6099(3)
C44B C 0.4235(4) 0.5471(4) 0.6161(3)
C45B C 0.4073(4) 0.5419(4) 0.6451(3)
H45B H 0.410936 0.564624 0.661551
C46B C 0.3867(5) 0.5045(4) 0.6491(3)
H46B H 0.377872 0.500243 0.669487
C47B C 0.3784(4) 0.4723(4) 0.6238(3)
C48B C 0.4096(4) 0.5137(4) 0.5906(3)
N10B N 0.3434(3) 0.3516(3) 0.6189(2)
N11B N 0.3649(4) 0.2294(3) 0.5581(2)
C49B C 0.3317(4) 0.3694(3) 0.6451(3)
C50B C 0.3136(4) 0.3464(4) 0.6685(3)
H50B H 0.304406 0.360279 0.686096
C51B C 0.3099(4) 0.3042(4) 0.6645(3)
C52B C 0.3255(4) 0.2837(4) 0.6391(3)
C53B C 0.3250(4) 0.2407(4) 0.6351(3)
H53B H 0.313605 0.223778 0.650093
C54B C 0.3405(4) 0.2209(4) 0.6100(3)
C55B C 0.3416(5) 0.1768(4) 0.6054(4)
C56B C 0.3556(5) 0.1598(4) 0.5785(3)
H56B H 0.359014 0.130344 0.576078
C57B C 0.3643(5) 0.1891(5) 0.5549(4)
C58B C 0.3518(4) 0.2474(4) 0.5848(3)
C59B C 0.3530(4) 0.2914(4) 0.5879(3)
C60B C 0.3385(4) 0.3089(4) 0.6147(2)
C61B C 0.3666(4) 0.3181(3) 0.5614(2)
H61A H 0.350742 0.346315 0.559446
H61B H 0.350186 0.304988 0.536322
H61C H 0.407724 0.320074 0.571230
C1C C 0.4003(5) 0.2001(4) 0.4749(3)
N1C N 0.5290(5) 0.1915(3) 0.4209(3)
C13C C 0.5830(5) 0.1878(3) 0.4257(4)
C12C C 0.5946(6) 0.1878(4) 0.3944(4)
C11C C 0.5495(7) 0.1925(4) 0.3584(4)
H11C H 0.557209 0.193492 0.337308
C10C C 0.4957(6) 0.1957(4) 0.3524(3)
C9C C 0.4825(5) 0.1966(3) 0.3835(3)
O1C O 0.4673(4) 0.2059(3) 0.2886(2)
C2C C 0.3891(4) 0.1657(4) 0.4527(3)
H2C H 0.375344 0.140906 0.459074
O2C O 0.4055(5) 0.1976(4) 0.3082(2)
N2C N 0.4538(6) 0.2013(5) 0.3132(4)
C3C C 0.3974(5) 0.1659(4) 0.4210(3)
N3C N 0.6518(6) 0.1863(5) 0.3982(5)
O3C O 0.6574(4) 0.1886(4) 0.3691(3)
O4C O 0.6908(5) 0.1807(4) 0.4294(3)
N4C N 0.5696(5) 0.3328(4) 0.7472(3)
C30C C 0.5151(6) 0.3459(4) 0.7408(3)
C31C C 0.5076(6) 0.3737(5) 0.7658(3)
C32C C 0.5561(7) 0.3887(5) 0.7973(4)
H32C H 0.551875 0.406998 0.814654
C33C C 0.6085(6) 0.3776(4) 0.8032(3)
C34C C 0.6185(6) 0.3486(4) 0.7800(3)
C4C C 0.4189(4) 0.2022(4) 0.4117(3)
N5C N 0.4562(6) 0.3884(5) 0.7619(4)
O5C O 0.4108(5) 0.3737(4) 0.7356(3)
C5C C 0.4300(4) 0.2369(4) 0.4338(3)
O6C O 0.4545(5) 0.4103(5) 0.7848(4)
C6C C 0.4214(4) 0.2366(4) 0.4657(3)
H6C H 0.429827 0.260878 0.481237
N6C N 0.6577(6) 0.3968(5) 0.8375(3)
C7C C 0.3829(6) 0.1286(4) 0.3952(4)
H7C1 H 0.417831 0.115234 0.397947
H7C2 H 0.360527 0.137827 0.369026
H7C3 H 0.361010 0.108370 0.401763
O7C O 0.6455(5) 0.4163(6) 0.8588(3)
C8C C 0.4545(5) 0.2765(4) 0.4254(3)
H8C1 H 0.495583 0.276949 0.441273
H8C2 H 0.437621 0.301362 0.430709
H8C3 H 0.446237 0.276532 0.398751
O8C O 0.7053(5) 0.3904(4) 0.8422(3)
C14C C 0.6097(5) 0.1886(5) 0.4933(3)
C19C C 0.5933(6) 0.1547(5) 0.5049(3)
C18C C 0.5734(5) 0.1579(4) 0.5334(3)
H18C H 0.561599 0.133540 0.541669
C17C C 0.5720(5) 0.1971(5) 0.5480(3)
C16C C 0.5916(5) 0.2326(4) 0.5364(3)
H16C H 0.592434 0.259404 0.547249
C15C C 0.6103(5) 0.2281(5) 0.5084(3)
C20C C 0.6265(5) 0.2666(4) 0.4945(3)
H20C H 0.626118 0.290906 0.509569
H20D H 0.599563 0.271330 0.467984
H20E H 0.664565 0.263068 0.496786
C21C C 0.5918(7) 0.1110(4) 0.4880(4)
H21A H 0.561416 0.110104 0.462029
H21C H 0.584837 0.089601 0.503127
H21D H 0.628086 0.105420 0.488090
C22C C 0.5055(4) 0.2520(4) 0.6367(3)
C27C C 0.4905(5) 0.2334(4) 0.6631(3)
H27C H 0.489053 0.203694 0.664969
C26C C 0.4776(4) 0.2596(5) 0.6866(3)
C25C C 0.4805(4) 0.3032(4) 0.6841(3)
C24C C 0.4928(4) 0.3218(4) 0.6561(3)
C23C C 0.5051(4) 0.2959(4) 0.6325(3)
H23C H 0.513113 0.307875 0.613603
C28C C 0.4911(4) 0.3676(4) 0.6506(3)
H28A H 0.457328 0.379147 0.651186
H28B H 0.489918 0.373886 0.626146
H28C H 0.524951 0.380382 0.670802
C29C C 0.4631(5) 0.2408(4) 0.7167(3)
H29A H 0.473787 0.210978 0.720353
H29C H 0.422396 0.243405 0.708389
H29D H 0.483910 0.255895 0.740572
C35C C 0.6763(5) 0.3091(5) 0.7590(4)
C40C C 0.6908(5) 0.3291(5) 0.7332(3)
C39C C 0.6975(5) 0.3030(5) 0.7084(4)
H39C H 0.710721 0.315457 0.692145
C38C C 0.6868(6) 0.2593(5) 0.7044(4)
C37C C 0.6729(5) 0.2412(5) 0.7309(4)
H37C H 0.666466 0.211761 0.730056
C36C C 0.6683(5) 0.2644(5) 0.7578(4)
C41C C 0.6500(7) 0.2457(5) 0.7868(4)
H41A H 0.608608 0.244174 0.775264
H41B H 0.663927 0.263758 0.809178
H41C H 0.665840 0.217376 0.794160
C42C C 0.7001(6) 0.3751(4) 0.7339(4)
H42A H 0.663499 0.389530 0.721748
H42C H 0.721889 0.381601 0.720235
H42D H 0.721002 0.384619 0.760075
N1D N 0.7244(3) 0.2209(2) 0.62534(15)
N2D N 0.7977(3) 0.27990(19) 0.54669(17)
C1D C 0.7048(3) 0.1880(2) 0.63564(16)
C2D C 0.6972(3) 0.1470(2) 0.61983(19)
H2D H 0.681710 0.124889 0.628259
C3D C 0.7132(3) 0.14044(19) 0.59189(19)
C4D C 0.7353(2) 0.17461(17) 0.57914(14)
C5D C 0.7532(2) 0.17012(17) 0.55150(15)
H5D H 0.751029 0.143469 0.540113
C6D C 0.7743(2) 0.20448(18) 0.54060(12)
C7D C 0.7948(3) 0.2016(2) 0.51223(15)
C8D C 0.8159(3) 0.2358(3) 0.50339(16)
H8D H 0.830329 0.234109 0.485587
C9D C 0.8161(3) 0.2749(2) 0.52130(17)
C10D C 0.77790(19) 0.24508(17) 0.55677(13)
C11D C 0.7597(2) 0.24866(17) 0.58468(14)
C12D C 0.73910(18) 0.21425(18) 0.59688(12)
C13D C 0.7641(5) 0.2908(4) 0.6044(4)
H13A H 0.803230 0.295337 0.623559
H13C H 0.739167 0.290605 0.616419
H13D H 0.752765 0.313595 0.585733
N3D N 0.8578(3) 0.4103(2) 0.5603(2)
N4D N 0.8747(3) 0.4730(3) 0.59129(15)
C14D C 0.8528(3) 0.3878(2) 0.5309(2)
C15D C 0.8621(3) 0.4026(3) 0.5013(2)
H15D H 0.858756 0.384419 0.481435
C16D C 0.8762(3) 0.4443(3) 0.50172(16)
H16D H 0.884152 0.455384 0.482488
C17D C 0.8788(2) 0.4703(2) 0.53125(15)
C18D C 0.8889(3) 0.5148(2) 0.5337(2)
C19D C 0.8922(3) 0.5363(2) 0.5643(3)
H19D H 0.899360 0.565683 0.566421
C20D C 0.8849(3) 0.5142(3) 0.5932(2)
C21D C 0.87081(18) 0.4519(2) 0.56079(14)
N5D N 0.8726(3) 0.4879(2) 0.70280(17)
N6D N 0.8679(3) 0.4601(2) 0.7540(2)
C22D C 0.8833(3) 0.5201(3) 0.68584(17)
C23D C 0.9035(3) 0.5592(3) 0.7022(2)
H23D H 0.911205 0.580768 0.688588
C24D C 0.9121(4) 0.5658(2) 0.7385(2)
H24D H 0.927022 0.591668 0.750992
C25D C 0.8982(3) 0.5332(2) 0.75708(17)
C26D C 0.9009(4) 0.5368(3) 0.7938(2)
C27D C 0.8882(4) 0.5027(3) 0.80920(19)
H27D H 0.890368 0.504467 0.833635
C28D C 0.8715(3) 0.4640(3) 0.7883(2)
C29D C 0.87993(19) 0.49407(19) 0.73858(16)
O1D O 1.0041(6) 0.1794(4) 0.7156(4)
O2D O 1.0364(6) 0.2338(5) 0.7497(4)
N11D N 1.00883(18) 0.1989(4) 0.7451(3)
N7D N 0.8425(4) 0.3240(3) 0.7725(2)
C34D C 0.8296(4) 0.2829(3) 0.7777(2)
C33D C 0.8140(4) 0.2739(2) 0.8058(3)
H33D H 0.805231 0.245814 0.809445
C32D C 0.8113(4) 0.3060(3) 0.8287(2)
H32D H 0.800602 0.299785 0.847906
C31D C 0.8241(5) 0.3471(3) 0.8234(3)
H31D H 0.822270 0.368961 0.839047
C30D C 0.8398(4) 0.3561(2) 0.7953(3)
N8D N 0.8668(4) 0.2242(2) 0.7050(2)
C35D C 0.8463(4) 0.2009(3) 0.7232(2)
C36D C 0.8286(4) 0.1586(3) 0.7145(3)
H36D H 0.812597 0.143727 0.728008
C37D C 0.8356(4) 0.1395(2) 0.6856(3)
C38D C 0.8609(3) 0.16246(19) 0.66649(19)
C39D C 0.8723(4) 0.1451(3) 0.6381(2)
H39D H 0.864367 0.116251 0.631459
C40D C 0.8949(4) 0.1697(3) 0.6202(2)
H40D H 0.904138 0.157407 0.601987
C41D C 0.9048(4) 0.2131(3) 0.6282(2)
H41D H 0.919512 0.229730 0.614939
C42D C 0.8932(4) 0.2314(2) 0.6554(2)
C43D C 0.8735(3) 0.20546(19) 0.67648(17)
N9D N 0.9619(4) 0.3401(2) 0.7164(3)
C44D C 0.9590(4) 0.3440(3) 0.6828(2)
C45D C 0.9667(4) 0.3820(3) 0.6672(2)
H45D H 0.962413 0.383121 0.642180
C46D C 0.9807(4) 0.4177(3) 0.6898(2)
C47D C 0.9879(3) 0.4147(2) 0.7274(2)
C48D C 1.0050(4) 0.4486(2) 0.7529(3)
H48D H 1.013676 0.475035 0.745735
C49D C 1.0090(4) 0.4434(3) 0.7882(2)
H49D H 1.022245 0.466108 0.805682
C50D C 0.9938(4) 0.4052(3) 0.7992(2)
H50D H 0.995928 0.402629 0.823585
C51D C 0.9760(4) 0.3715(3) 0.7747(2)
C52D C 0.9755(2) 0.37519(19) 0.73859(19)
N10D N 0.98477(17) 0.2433(2) 0.79705(18)
C53D C 0.9735(2) 0.2641(2) 0.8214(2)
C54D C 0.9541(2) 0.2458(3) 0.8457(2)
H54D H 0.945092 0.262656 0.861941
C55D C 0.9488(2) 0.2024(3) 0.84510(18)
C56D C 0.9638(2) 0.1781(2) 0.82100(17)
C57D C 0.9625(3) 0.1337(2) 0.8199(2)
H57D H 0.952541 0.118413 0.836440
C58D C 0.9758(4) 0.1128(2) 0.7949(3)
H58D H 0.976543 0.082865 0.795198
C59D C 0.9883(3) 0.1346(3) 0.7688(2)
H59D H 0.996231 0.119376 0.751222
C60D C 0.98892(19) 0.1780(3) 0.76857(16)
C61D C 0.97933(15) 0.2006(2) 0.79637(16)
C1_1 C 0.1314(7) 0.1864(4) 0.3101(4)
H1A_1 H 0.167214 0.200576 0.314900
H1B_1 H 0.100619 0.198367 0.286898
O1_1 O 0.1197(4) 0.1926(3) 0.3411(3)
C2_1 C 0.1362(7) 0.1399(4) 0.3056(4)
H2_1 H 0.101925 0.126531 0.305290
C3_1 C 0.1874(7) 0.1214(5) 0.3391(5)
H3A_1 H 0.221976 0.134086 0.340629
H3B_1 H 0.188445 0.090881 0.335835
H3C_1 H 0.184681 0.127288 0.362358
C4_1 C 0.1346(8) 0.1302(5) 0.2676(5)
H4A_1 H 0.137607 0.156438 0.255765
H4B_1 H 0.098856 0.116164 0.251183
H4C_1 H 0.166247 0.111656 0.271432
O1_2 O 0.2864(4) 0.5333(4) 0.4585(3)
C1_2 C 0.2915(6) 0.5596(4) 0.4876(5)
H1A_2 H 0.327495 0.553456 0.510257
H1B_2 H 0.260203 0.553858 0.493914
C2_2 C 0.2903(6) 0.6054(4) 0.4777(4)
H2_2 H 0.252456 0.611320 0.456070
C3_2 C 0.2961(6) 0.6329(5) 0.5105(4)
H3A_2 H 0.268863 0.623820 0.519258
H3B_2 H 0.288712 0.662321 0.502244
H3C_2 H 0.334559 0.630415 0.531210
C4_2 C 0.3347(6) 0.6156(5) 0.4648(5)
H4A_2 H 0.372482 0.612399 0.486120
H4B_2 H 0.329618 0.644585 0.455543
H4C_2 H 0.330577 0.596262 0.444554
O1_3 O 0.1864(8) 0.1979(5) 0.5583(5)
C1_3 C 0.1861(8) 0.1548(5) 0.5469(6)
H1A_3 H 0.225157 0.143703 0.559337
H1B_3 H 0.172703 0.153807 0.519294
C2_3 C 0.1488(7) 0.1273(5) 0.5568(5)
H2_3 H 0.157146 0.097116 0.554099
C4_3 C 0.1621(9) 0.1354(8) 0.5975(5)
H4A_3 H 0.170572 0.165342 0.603277
H4B_3 H 0.194818 0.118546 0.614223
H4C_3 H 0.129343 0.127690 0.601319
C3_3 C 0.0876(7) 0.1367(8) 0.5288(5)
H3A_3 H 0.068301 0.110505 0.517004
H3B_3 H 0.086759 0.156019 0.509389
H3C_3 H 0.068441 0.149798 0.542175
O1_4 O 0.4354(3) 0.4929(2) 0.34206(17)
C1_4 C 0.4357(5) 0.4770(3) 0.3076(3)
H1A_4 H 0.397157 0.468017 0.289206
H1B_4 H 0.461302 0.452445 0.313502
C2_4 C 0.4560(5) 0.5126(3) 0.2912(3)
H2_4 H 0.491814 0.524251 0.311671
C3_4 C 0.4137(6) 0.5460(4) 0.2774(3)
H3A_4 H 0.379497 0.535686 0.255804
H3B_4 H 0.428793 0.570140 0.269543
H3C_4 H 0.404477 0.554670 0.297547
C4_4 C 0.4685(6) 0.4952(4) 0.2597(4)
H4A_4 H 0.493938 0.470993 0.269232
H4B_4 H 0.486410 0.517172 0.251557
H4C_4 H 0.433032 0.486451 0.238262
O1_5 O 0.4596(3) 0.6153(2) 0.63567(17)
C1_5 C 0.4866(5) 0.6524(3) 0.6322(2)
H1A_5 H 0.462103 0.666841 0.608193
H1B_5 H 0.522610 0.644964 0.631892
C2_5 C 0.4980(5) 0.6809(3) 0.6649(3)
H2_5 H 0.517222 0.706505 0.661594
C3_5 C 0.5385(5) 0.6609(4) 0.7011(3)
H3A_5 H 0.520100 0.637115 0.706695
H3B_5 H 0.550230 0.681626 0.721595
H3C_5 H 0.571761 0.650971 0.698950
C4_5 C 0.4449(5) 0.6958(5) 0.6657(4)
H4A_5 H 0.418870 0.707148 0.640957
H4B_5 H 0.454310 0.717808 0.684909
H4C_5 H 0.426977 0.672124 0.671893
O1_6 O 0.2926(3) 0.2776(2) 0.68445(18)
C1_6 C 0.2816(5) 0.2957(3) 0.7138(3)
H1A_6 H 0.249945 0.316029 0.702681
H1B_6 H 0.315537 0.310891 0.732254
C2_6 C 0.2668(5) 0.2607(3) 0.7330(3)
H2_6 H 0.232297 0.246359 0.713573
C4_6 C 0.3138(5) 0.2280(4) 0.7494(4)
H4A_6 H 0.310796 0.208580 0.729447
H4B_6 H 0.310240 0.212167 0.769359
H4C_6 H 0.350616 0.242107 0.760002
C3_6 C 0.2519(6) 0.2796(4) 0.7618(3)
H3A_6 H 0.286170 0.290245 0.783076
H3B_6 H 0.234488 0.258032 0.770776
H3C_6 H 0.225126 0.302749 0.750309
O1_7 O 0.3328(4) 0.1540(2) 0.6317(2)
C1_7 C 0.3448(6) 0.1107(5) 0.6342(3)
H1A_7 H 0.383721 0.106262 0.637590
H1B_7 H 0.318254 0.096532 0.610573
C2_7 C 0.3392(7) 0.0921(5) 0.6670(4)
H2_7 H 0.300775 0.099331 0.664095
C3_7 C 0.3441(11) 0.0442(6) 0.6670(7)
H3A_7 H 0.352535 0.035468 0.646562
H3B_7 H 0.308295 0.031514 0.663329
H3C_7 H 0.374533 0.034868 0.691260
C4_7 C 0.3826(8) 0.1125(6) 0.7030(5)
H4A_7 H 0.418835 0.114504 0.702223
H4B_7 H 0.387289 0.095387 0.724725
H4C_7 H 0.369748 0.140729 0.705355
O1_8 O 0.7102(4) 0.1028(3) 0.5752(3)
C1_8 C 0.6915(9) 0.0670(5) 0.5878(5)
H1A_8 H 0.652697 0.071192 0.584585
H1B_8 H 0.717061 0.061022 0.614685
C2_8 C 0.6932(8) 0.0318(5) 0.5630(5)
H2_8 H 0.664680 0.036274 0.536163
C3_8 C 0.6773(9) -0.0053(6) 0.5802(6)
H3A_8 H 0.709559 -0.013013 0.604153
H3B_8 H 0.666800 -0.029226 0.562801
H3C_8 H 0.645157 0.002433 0.584691
C4_8 C 0.7514(8) 0.0253(7) 0.5665(6)
H4A_8 H 0.755029 0.041114 0.546543
H4B_8 H 0.757388 -0.004696 0.563882
H4C_8 H 0.779734 0.035291 0.591188
O1_9 O 0.7930(6) 0.1612(5) 0.4995(4)
C1_9 C 0.8153(10) 0.1577(5) 0.4726(6)
H1A_9 H 0.855760 0.165647 0.484910
H1B_9 H 0.794899 0.177371 0.451416
C2_9 C 0.8092(9) 0.1136(5) 0.4575(5)
H2_9 H 0.767926 0.106870 0.444699
C3_9 C 0.8369(9) 0.0841(6) 0.4904(5)
H3A_9 H 0.869631 0.070699 0.489733
H3B_9 H 0.809711 0.062385 0.488931
H3C_9 H 0.849278 0.099834 0.513998
C4_9 C 0.8304(9) 0.1105(6) 0.4273(5)
H4A_9 H 0.820708 0.136351 0.412290
H4B_9 H 0.812365 0.086400 0.410779
H4C_9 H 0.871500 0.106663 0.439740
O1_10 O 0.8980(6) 0.5315(5) 0.5053(4)
C1_10 C 0.9159(8) 0.5744(7) 0.5067(5)
H1A_10 H 0.948955 0.580121 0.531309
H1B_10 H 0.885018 0.593714 0.503809
C2_10 C 0.9316(7) 0.5816(5) 0.4753(5)
H2_10 H 0.896835 0.575787 0.451167
C3_10 C 0.9488(8) 0.6267(5) 0.4729(6)
H12_10 H 0.923273 0.638413 0.448106
H13_10 H 0.946863 0.643853 0.492706
H14_10 H 0.987623 0.626883 0.476046
C4_10 C 0.9781(8) 0.5535(5) 0.4753(6)
H4A_10 H 0.988181 0.562514 0.455655
H4B_10 H 0.962641 0.524942 0.469915
H4C_10 H 1.011853 0.553954 0.499885
O1_11 O 0.9248(7) 0.5735(5) 0.8121(4)
C1_11 C 0.9512(9) 0.5669(6) 0.8569(6)
H1A_11 H 0.920940 0.564499 0.864718
H1B_11 H 0.974983 0.541344 0.864895
C2_11 C 0.9862(9) 0.6057(6) 0.8733(5)
H2_11 H 1.020178 0.604394 0.868801
C3_11 C 0.9501(9) 0.6431(7) 0.8516(6)
H3A_11 H 0.931269 0.636511 0.824531
H3B_11 H 0.974307 0.667847 0.855971
H3C_11 H 0.921656 0.648882 0.860135
C4_11 C 1.0059(10) 0.6028(7) 0.9159(5)
H4A_11 H 0.976949 0.588399 0.920448
H4B_11 H 1.011922 0.631145 0.926666
H4C_11 H 1.041327 0.586884 0.927743
O1_12 O 0.8325(6) 0.0915(5) 0.6775(4)
C1_12 C 0.8106(13) 0.0673(7) 0.7022(8)
H1A_12 H 0.837275 0.069335 0.729428
H1B_12 H 0.772774 0.077265 0.697796
C2_12 C 0.8085(10) 0.0237(6) 0.6872(7)
H2_12 H 0.783189 0.023525 0.659337
C3_12 C 0.8677(9) 0.0112(7) 0.6946(7)
H3A_12 H 0.885869 0.036107 0.690519
H3B_12 H 0.868380 -0.011783 0.678389
H3C_12 H 0.888140 0.002507 0.721109
C4_12 C 0.7834(12) -0.0044(8) 0.7064(7)
H4A_12 H 0.776051 0.012194 0.724404
H4B_12 H 0.810127 -0.027073 0.719842
H4C_12 H 0.747951 -0.016617 0.687427
O1_13 O 1.0016(6) 0.4533(4) 0.6818(4)
C1_13 C 1.0150(9) 0.4573(6) 0.6545(6)
H1A_13 H 0.980988 0.451153 0.630508
H1B_13 H 1.043535 0.435480 0.657730
C2_13 C 1.0380(11) 0.4992(6) 0.6506(7)
H2_13 H 1.011985 0.520716 0.652456
C3_13 C 1.0947(12) 0.5069(10) 0.6840(8)
H3A_13 H 1.091631 0.514030 0.706885
H3B_13 H 1.115750 0.528969 0.678636
H3C_13 H 1.114630 0.480000 0.687616
C4_13 C 1.0428(12) 0.5097(9) 0.6153(7)
H4A_13 H 1.070487 0.491027 0.613170
H4B_13 H 1.055054 0.538998 0.616539
H4C_13 H 1.005884 0.505996 0.593291
O1_14 O 0.9388(9) 0.1759(7) 0.8648(6)
C1_14 C 0.9255(11) 0.2016(9) 0.8918(7)
H1A_14 H 0.960816 0.214823 0.910688
H1B_14 H 0.899080 0.224408 0.877490
C2_14 C 0.8999(10) 0.1766(8) 0.9122(7)
H2_14 H 0.885210 0.196548 0.925112
C3_14 C 0.9430(11) 0.1482(9) 0.9413(7)
H6_14 H 0.928877 0.119302 0.935024
H7_14 H 0.979129 0.150672 0.940444
H8_14 H 0.948499 0.155072 0.966773
C4_14 C 0.8539(11) 0.1454(8) 0.8896(7)
H4A_14 H 0.863242 0.131148 0.871384
H4B_14 H 0.817770 0.160221 0.876168
H4C_14 H 0.850716 0.124523 0.906704
C1F C 0.4280(4) 0.3824(3) 0.5065(2)
H1F H 0.441152 0.399674 0.490939
CL1 Cl 0.41297(11) 0.41719(8) 0.53568(6)
CL2 Cl 0.48146(12) 0.34736(8) 0.53308(7)
CL3 Cl 0.36600(11) 0.35571(8) 0.47548(6)
C2F C 0.7998(6) 0.4080(5) 0.6671(4)
H2F H 0.823476 0.430808 0.684395
CL4 Cl 0.7314(3) 0.4194(3) 0.6542(3)
CL5 Cl 0.81377(17) 0.40692(13) 0.62783(11)
CL6 Cl 0.81691(17) 0.36135(12) 0.69211(10)
O1M O 0.6449(6) 0.3178(5) 0.6143(4)
H1M H 0.618181 0.302182 0.600051
C1M C 0.6224(10) 0.3571(6) 0.6202(6)
H1MA H 0.585711 0.362736 0.598532
H1MB H 0.648629 0.380016 0.623025
H1MC H 0.617543 0.355001 0.643146
C2M C 0.6389(17) 0.0442(11) 0.6603(10)
H2MA H 0.672999 0.040602 0.657044
H2MB H 0.605416 0.042854 0.635674
H2MC H 0.636984 0.021658 0.676549
O2M O 0.6398(12) 0.0846(9) 0.6769(8)
H2M H 0.671457 0.096030 0.683505
O5M O 0.5312(5) 0.1318(4) 0.6161(3)
H5M H 0.561010 0.119189 0.630616
C5M C 0.4886(7) 0.1081(5) 0.6089(5)
H5MA H 0.453704 0.123515 0.593313
H5MB H 0.488715 0.099631 0.632597
H5MC H 0.490819 0.083059 0.595312

#END
