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data_eb172
_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                   23.634(2)
_cell_length_b                   37.289(4)
_cell_length_c                   29.467(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.432(6)
_cell_angle_gamma                90.00
_cell_volume                     24173.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.592(3) 0.475(2) 0.034(3)
H1 H 0.5958 0.4537 0.0525
C2 C 0.609(3) 0.474(2) -0.005(3)
H2 H 0.6224 0.4519 -0.0142
C3 C 0.606(3) 0.505(2) -0.034(3)
H3 H 0.6176 0.5038 -0.0611
C4 C 0.586(3) 0.536(2) -0.021(3)
C5 C 0.568(3) 0.5386(19) 0.020(3)
C6 C 0.571(3) 0.5055(19) 0.047(3)
N7 N 0.583(3) 0.5668(19) -0.053(3)
O8 O 0.599(3) 0.5619(14) -0.087(2)
O9 O 0.565(3) 0.5957(15) -0.046(2)
N10 N 0.550(2) 0.5704(15) 0.033(2)
C11 C 0.530(3) 0.570(2) 0.069(3)
C12 C 0.528(3) 0.5397(19) 0.097(3)
H12 H 0.5129 0.5413 0.1222
C13 C 0.549(3) 0.508(2) 0.086(3)
O14 O 0.553(2) 0.4764(13) 0.110(2)
C15 C 0.536(4) 0.476(2) 0.153(3)
H15A H 0.4927 0.4818 0.1442
H15B H 0.5605 0.4944 0.1769
C16 C 0.550(4) 0.440(2) 0.174(4)
H16 H 0.5294 0.4221 0.1476
C17 C 0.526(4) 0.435(2) 0.214(3)
H17A H 0.5315 0.4097 0.2248
H17B H 0.4820 0.4403 0.2011
H17 H 0.5469 0.4507 0.2409
C18 C 0.618(4) 0.432(3) 0.192(3)
H18A H 0.6256 0.4076 0.2041
H18B H 0.6390 0.4489 0.2186
H18C H 0.6325 0.4356 0.1653
C19 C 0.511(3) 0.605(2) 0.083(3)
O20 O 0.482(2) 0.6064(13) 0.110(2)
N21 N 0.530(2) 0.6329(14) 0.064(2)
H21 H 0.5530 0.6278 0.0472
C22 C 0.518(3) 0.6694(19) 0.069(3)
C23 C 0.480(3) 0.682(2) 0.089(3)
H23 H 0.4602 0.6662 0.1038
C24 C 0.468(3) 0.720(2) 0.088(3)
H24 H 0.4400 0.7289 0.1023
C25 C 0.496(3) 0.743(2) 0.068(3)
H25 H 0.4878 0.7679 0.0678
C26 C 0.537(3) 0.7305(18) 0.047(2)
C27 C 0.550(3) 0.6930(18) 0.048(2)
N28 N 0.590(2) 0.6790(13) 0.0296(19)
C29 C 0.618(3) 0.7017(17) 0.011(2)
C30 C 0.610(3) 0.7387(17) 0.008(2)
H30 H 0.6314 0.7533 -0.0067
C31 C 0.569(3) 0.7539(19) 0.026(3)
O32 O 0.556(2) 0.7887(11) 0.0260(17)
C33 C 0.586(3) 0.8125(17) 0.005(3)
H33A H 0.5761 0.8064 -0.0299
H33B H 0.6306 0.8103 0.0219
C34 C 0.566(3) 0.8504(17) 0.009(3)
H34 H 0.5212 0.8519 -0.0072
C35 C 0.584(4) 0.8617(19) 0.063(3)
H35A H 0.5677 0.8858 0.0639
H35B H 0.6281 0.8619 0.0785
H35C H 0.5664 0.8447 0.0792
C36 C 0.596(3) 0.8756(18) -0.017(3)
H36A H 0.5826 0.9003 -0.0152
H36B H 0.5834 0.8684 -0.0513
H36C H 0.6402 0.8741 -0.0015
C37 C 0.665(3) 0.6873(19) -0.008(3)
O38 O 0.692(2) 0.7077(13) -0.026(2)
N39 N 0.675(2) 0.6516(14) -0.0034(19)
H39 H 0.6532 0.6399 0.0103
C40 C 0.715(3) 0.6309(18) -0.017(3)
N41 N 0.716(2) 0.5966(14) -0.0050(19)
C42 C 0.752(3) 0.5749(17) -0.017(2)
C43 C 0.787(3) 0.5860(18) -0.045(2)
H43 H 0.8105 0.5694 -0.0548
C44 C 0.785(3) 0.6215(19) -0.056(2)
H44 H 0.8098 0.6301 -0.0732
C45 C 0.748(3) 0.6451(17) -0.044(2)
H45 H 0.7445 0.6696 -0.0537
N46 N 0.752(2) 0.5385(13) -0.0034(19)
H46 H 0.7492 0.5338 0.0249
C47 C 0.757(3) 0.5103(19) -0.031(2)
O48 O 0.764(2) 0.5127(12) -0.0693(17)
C49 C 0.754(3) 0.4740(18) -0.009(3)
N50 N 0.759(2) 0.4711(14) 0.037(2)
C51 C 0.758(3) 0.4377(18) 0.054(3)
C52 C 0.753(4) 0.4075(19) 0.027(3)
H52 H 0.7534 0.3845 0.0404
C53 C 0.748(4) 0.411(2) -0.021(3)
H53 H 0.7434 0.3900 -0.0408
C54 C 0.749(3) 0.4450(19) -0.039(3)
H54 H 0.7472 0.4482 -0.0718
C55 C 0.762(3) 0.434(2) 0.106(3)
O56 O 0.763(3) 0.4042(13) 0.1235(18)
N57 N 0.763(2) 0.4654(13) 0.1294(19)
H57A H 0.7609 0.4851 0.1124
C58 C 0.767(3) 0.4699(17) 0.177(2)
N59 N 0.770(2) 0.5047(14) 0.1902(19)
C60 C 0.773(3) 0.5129(17) 0.235(2)
C61 C 0.776(3) 0.487(2) 0.269(3)
H61 H 0.7789 0.4931 0.3012
C62 C 0.773(4) 0.452(2) 0.255(3)
H62 H 0.7743 0.4336 0.2779
C63 C 0.770(3) 0.4417(19) 0.210(3)
H63 H 0.7694 0.4172 0.2006
N64 N 0.780(2) 0.5493(13) 0.2452(18)
H64 H 0.7966 0.5618 0.2281
C65 C 0.764(3) 0.5679(18) 0.278(2)
O66 O 0.741(2) 0.5555(11) 0.3054(16)
C67 C 0.777(3) 0.6079(17) 0.277(2)
N68 N 0.809(2) 0.6169(13) 0.2511(18)
C69 C 0.820(3) 0.6536(17) 0.248(2)
C70 C 0.795(3) 0.6800(17) 0.271(2)
C71 C 0.762(3) 0.6672(19) 0.301(2)
C72 C 0.753(3) 0.6315(18) 0.303(2)
H72 H 0.7304 0.6224 0.3213
O73 O 0.7428(19) 0.6930(11) 0.3234(16)
C74 C 0.719(3) 0.6818(18) 0.359(3)
H74A H 0.7490 0.6668 0.3844
H74B H 0.6815 0.6674 0.3439
C75 C 0.704(3) 0.7152(19) 0.383(3)
H75 H 0.6709 0.7285 0.3576
C76 C 0.681(4) 0.702(2) 0.422(3)
H76A H 0.6471 0.6859 0.4074
H76B H 0.6675 0.7231 0.4358
H76C H 0.7139 0.6901 0.4478
C77 C 0.757(4) 0.740(2) 0.403(3)
H77A H 0.7715 0.7467 0.3776
H77B H 0.7894 0.7274 0.4295
H77C H 0.7442 0.7611 0.4165
C78 C 0.806(3) 0.7158(17) 0.267(2)
H78 H 0.7904 0.7333 0.2822
C79 C 0.840(3) 0.7266(17) 0.240(2)
C80 C 0.869(3) 0.7007(16) 0.220(2)
C81 C 0.858(3) 0.6639(16) 0.224(2)
C82 C 0.888(3) 0.6361(15) 0.203(2)
H82A H 0.8933 0.6454 0.1737
H82B H 0.8632 0.6144 0.1949
H82C H 0.9285 0.6302 0.2274
N83 N 0.905(2) 0.7104(13) 0.1944(18)
C84 C 0.914(3) 0.7444(18) 0.190(2)
C85 C 0.889(3) 0.7732(17) 0.210(2)
H85 H 0.8981 0.7975 0.2050
C86 C 0.854(3) 0.7643(17) 0.235(3)
O87 O 0.828(2) 0.7869(11) 0.2563(16)
C88 C 0.844(3) 0.8242(17) 0.259(3)
H88A H 0.8354 0.8340 0.2261
H88B H 0.8878 0.8272 0.2785
C89 C 0.806(4) 0.843(2) 0.283(3)
H89 H 0.8185 0.8692 0.2865
C90 C 0.738(4) 0.841(2) 0.253(3)
H90A H 0.7157 0.8543 0.2698
H90B H 0.7255 0.8162 0.2487
H90C H 0.7305 0.8523 0.2211
C91 C 0.818(4) 0.829(2) 0.335(3)
H91A H 0.7931 0.8424 0.3495
H91B H 0.8610 0.8319 0.3553
H91C H 0.8071 0.8035 0.3332
C92 C 0.953(3) 0.7543(19) 0.161(2)
O93 O 0.963(2) 0.7848(12) 0.1522(17)
N94 N 0.977(2) 0.7240(14) 0.1487(18)
H94 H 0.9668 0.7038 0.1594
C95 C 1.014(3) 0.7206(18) 0.121(2)
N96 N 1.029(2) 0.6856(15) 0.1183(19)
C97 C 1.063(3) 0.6781(19) 0.092(2)
C98 C 1.084(3) 0.704(2) 0.069(3)
H98 H 1.1088 0.6977 0.0504
C99 C 1.069(3) 0.740(2) 0.073(3)
H99 H 1.0820 0.7583 0.0568
C100 C 1.034(3) 0.7486(19) 0.100(2)
H100 H 1.0238 0.7728 0.1041
N101 N 1.075(2) 0.6417(15) 0.092(2)
H101 H 1.0636 0.6281 0.1113
C102 C 1.103(3) 0.624(2) 0.064(3)
O103 O 1.126(2) 0.6392(14) 0.0388(18)
C104 C 1.099(3) 0.584(2) 0.066(3)
N106 N 1.083(3) 0.5670(18) 0.101(2)
C106 C 1.078(3) 0.532(2) 0.099(4)
C107 C 1.086(4) 0.512(2) 0.060(4)
H107 H 1.0801 0.4868 0.0589
C108 C 1.101(5) 0.528(3) 0.026(4)
H108 H 1.1058 0.5149 0.0006
C109 C 1.111(3) 0.565(2) 0.029(3)
H109 H 1.1243 0.5769 0.0068
C110 C 1.069(3) 0.512(3) 0.140(4)
O111 O 1.059(3) 0.4789(16) 0.137(3)
N112 N 1.073(3) 0.5308(18) 0.181(3)
H112 H 1.0739 0.5542 0.1781
C113 C 1.076(3) 0.518(2) 0.225(4)
N114 N 1.078(2) 0.5428(18) 0.258(3)
C115 C 1.084(4) 0.532(3) 0.304(4)
C116 C 1.090(4) 0.495(3) 0.316(4)
H116 H 1.0961 0.4873 0.3477
C117 C 1.088(5) 0.473(3) 0.281(5)
H117 H 1.0913 0.4479 0.2895
C118 C 1.081(4) 0.482(3) 0.235(4)
H118 H 1.0789 0.4641 0.2106
N119 N 1.082(3) 0.560(2) 0.334(3)
H119 H 1.0869 0.5818 0.3241
C120 C 1.075(4) 0.558(4) 0.376(4)
O121 O 1.069(4) 0.529(2) 0.395(3)
C122 C 1.076(4) 0.592(4) 0.403(3)
N123 N 1.102(3) 0.622(2) 0.391(2)
C124 C 1.099(4) 0.652(3) 0.413(3)
C125 C 1.067(4) 0.656(4) 0.445(3)
C126 C 1.043(5) 0.623(5) 0.458(4)
C127 C 1.049(4) 0.593(4) 0.436(4)
H127 H 1.0331 0.5715 0.4443
O128 O 1.016(3) 0.629(3) 0.492(2)
C129 C 1.001(5) 0.596(5) 0.514(4)
H12A H 1.0393 0.5843 0.5341
H12B H 0.9783 0.5796 0.4873
C130 C 0.964(6) 0.604(5) 0.544(4)
H130 H 0.9254 0.6153 0.5226
C131 C 1.001(8) 0.633(6) 0.584(6)
H13F H 0.9745 0.6413 0.6013
H13D H 1.0122 0.6530 0.5684
H13E H 1.0371 0.6216 0.6076
C132 C 0.948(6) 0.568(5) 0.566(5)
H13A H 0.9220 0.5736 0.5844
H13B H 0.9858 0.5567 0.5881
H13C H 0.9271 0.5513 0.5396
C133 C 1.063(5) 0.688(4) 0.465(4)
H133 H 1.0427 0.6897 0.4878
C134 C 1.089(4) 0.720(3) 0.453(3)
H134 H 1.0823 0.7428 0.4636
C135 C 1.125(4) 0.716(3) 0.423(3)
H135 H 1.1452 0.7366 0.4163
C136 C 1.131(4) 0.682(3) 0.405(3)
N137 N 1.169(3) 0.6747(17) 0.379(2)
H137 H 1.1704 0.6522 0.3702
C138 C 1.202(3) 0.698(2) 0.365(3)
O139 O 1.202(2) 0.7314(15) 0.3689(19)
C140 C 1.244(3) 0.682(2) 0.341(3)
N141 N 1.248(2) 0.6458(14) 0.3435(19)
C142 C 1.284(3) 0.6304(18) 0.322(2)
C143 C 1.316(3) 0.6504(18) 0.298(2)
C144 C 1.310(3) 0.6891(19) 0.298(3)
C145 C 1.275(3) 0.704(2) 0.321(3)
H145 H 1.2712 0.7294 0.3227
O146 O 1.342(2) 0.7070(12) 0.2765(18)
C147 C 1.343(4) 0.7456(19) 0.279(3)
H14B H 1.3572 0.7538 0.3128
H14C H 1.3021 0.7553 0.2609
C148 C 1.386(5) 0.758(2) 0.255(3)
H148 H 1.4254 0.7451 0.2694
C149 C 1.397(5) 0.799(2) 0.267(4)
H14D H 1.4115 0.8032 0.3019
H14E H 1.3593 0.8126 0.2507
H14F H 1.4281 0.8081 0.2543
C150 C 1.360(5) 0.753(3) 0.201(3)
H15G H 1.3896 0.7593 0.1868
H15H H 1.3231 0.7673 0.1868
H15I H 1.3489 0.7272 0.1942
C151 C 1.352(3) 0.6328(19) 0.276(2)
H151 H 1.3719 0.6466 0.2594
C152 C 1.358(3) 0.5968(19) 0.278(3)
H152 H 1.3822 0.5854 0.2621
C153 C 1.330(3) 0.5761(18) 0.304(2)
H153 H 1.3360 0.5509 0.3069
C154 C 1.293(3) 0.5926(18) 0.323(2)
N155 N 1.262(3) 0.5692(15) 0.348(2)
O156 O 1.209(2) 0.5752(12) 0.3409(18)
O157 O 1.292(2) 0.5443(11) 0.3722(16)
C201 C 0.640(3) 0.629(2) 0.180(3)
H201 H 0.6185 0.6415 0.1966
C202 C 0.637(3) 0.592(2) 0.179(2)
H202 H 0.6150 0.5797 0.1949
C203 C 0.668(3) 0.5727(18) 0.153(2)
H203 H 0.6635 0.5474 0.1502
C204 C 0.703(3) 0.5906(18) 0.133(2)
C205 C 0.709(3) 0.6287(18) 0.134(2)
C206 C 0.675(3) 0.6476(18) 0.158(2)
N207 N 0.735(3) 0.5686(15) 0.108(2)
O208 O 0.788(2) 0.5759(12) 0.1154(17)
O209 O 0.707(2) 0.5434(11) 0.0829(16)
N210 N 0.744(2) 0.6454(14) 0.113(2)
C211 C 0.747(3) 0.6812(19) 0.116(3)
C212 C 0.715(3) 0.7024(18) 0.137(2)
H212 H 0.7176 0.7278 0.1366
C213 C 0.679(3) 0.6863(19) 0.159(3)
O214 O 0.644(2) 0.7021(13) 0.1803(18)
C215 C 0.641(4) 0.741(2) 0.177(3)
H21G H 0.6279 0.7485 0.1427
H21H H 0.6807 0.7515 0.1958
C216 C 0.593(4) 0.751(2) 0.199(3)
H216 H 0.5547 0.7381 0.1813
C217 C 0.614(5) 0.743(2) 0.254(3)
H21A H 0.5815 0.7493 0.2656
H21B H 0.6506 0.7567 0.2716
H21C H 0.6228 0.7172 0.2589
C218 C 0.581(5) 0.793(2) 0.189(4)
H21D H 0.5495 0.8005 0.2012
H21E H 0.5670 0.7973 0.1538
H21F H 0.6184 0.8062 0.2056
C219 C 0.788(4) 0.699(2) 0.095(3)
O220 O 0.789(2) 0.7314(14) 0.0919(18)
N221 N 0.822(3) 0.6768(15) 0.081(2)
H22A H 0.8220 0.6543 0.0897
C222 C 0.858(3) 0.684(2) 0.054(2)
C223 C 0.861(3) 0.717(2) 0.034(3)
H223 H 0.8407 0.7372 0.0412
C224 C 0.894(4) 0.720(2) 0.004(3)
H224 H 0.8984 0.7435 -0.0081
C225 C 0.922(3) 0.693(2) -0.010(3)
H225 H 0.9410 0.6959 -0.0324
C226 C 0.920(3) 0.659(2) 0.011(3)
C227 C 0.890(3) 0.654(2) 0.044(2)
N228 N 0.890(2) 0.6223(16) 0.068(2)
C229 C 0.916(3) 0.595(2) 0.055(2)
C230 C 0.942(3) 0.595(2) 0.019(2)
H230 H 0.9574 0.5742 0.0103
C231 C 0.943(3) 0.628(2) -0.003(3)
O232 O 0.968(2) 0.6324(13) -0.0376(18)
C233 C 0.984(3) 0.603(2) -0.060(3)
H23A H 0.9477 0.5920 -0.0844
H23B H 1.0061 0.5850 -0.0357
C234 C 1.026(4) 0.618(2) -0.086(3)
H234 H 1.0606 0.6313 -0.0611
C235 C 1.051(4) 0.589(2) -0.106(3)
H23C H 1.0786 0.5990 -0.1201
H23D H 1.0173 0.5767 -0.1307
H23E H 1.0724 0.5725 -0.0795
C236 C 0.991(5) 0.645(3) -0.126(4)
H23F H 0.9748 0.6642 -0.1113
H23G H 0.9571 0.6324 -0.1505
H23H H 1.0181 0.6550 -0.1407
C237 C 0.919(3) 0.560(2) 0.081(3)
O238 O 0.926(2) 0.5316(14) 0.0632(17)
N239 N 0.914(2) 0.5631(14) 0.126(2)
H239 H 0.9093 0.5850 0.1345
C240 C 0.917(3) 0.5351(19) 0.160(3)
N241 N 0.920(2) 0.5473(14) 0.203(2)
C242 C 0.923(3) 0.5220(19) 0.237(3)
C243 C 0.923(3) 0.4860(19) 0.229(3)
H243 H 0.9248 0.4692 0.2534
C244 C 0.919(3) 0.475(2) 0.182(3)
H244 H 0.9197 0.4499 0.1751
C245 C 0.916(3) 0.4996(19) 0.148(3)
H245 H 0.9127 0.4924 0.1160
N246 N 0.923(2) 0.5366(14) 0.280(2)
H246 H 0.9216 0.5602 0.2823
C247 C 0.925(3) 0.517(2) 0.321(3)
O248 O 0.937(2) 0.4854(14) 0.3270(18)
C249 C 0.904(3) 0.537(2) 0.357(3)
N250 N 0.904(2) 0.5731(15) 0.3574(19)
C251 C 0.882(3) 0.589(2) 0.388(3)
C252 C 0.860(3) 0.570(2) 0.419(3)
H252 H 0.8432 0.5825 0.4397
C253 C 0.862(4) 0.533(2) 0.419(3)
H253 H 0.8474 0.5196 0.4396
C254 C 0.884(4) 0.516(2) 0.387(3)
H254 H 0.8864 0.4910 0.3863
C255 C 0.884(3) 0.629(2) 0.393(3)
O256 O 0.862(2) 0.6443(13) 0.4187(18)
N257 N 0.914(2) 0.6454(15) 0.367(2)
H257 H 0.9266 0.6313 0.3489
C258 C 0.927(3) 0.6824(18) 0.366(2)
N259 N 0.961(2) 0.6883(14) 0.3401(19)
C260 C 0.977(3) 0.7221(19) 0.336(2)
C261 C 0.955(3) 0.7511(18) 0.356(2)
H261 H 0.9644 0.7752 0.3503
C262 C 0.922(3) 0.743(2) 0.383(3)
H262 H 0.9090 0.7623 0.3994
C263 C 0.905(3) 0.7083(19) 0.388(2)
H263 H 0.8803 0.7026 0.4063
N264 N 1.014(2) 0.7256(13) 0.3088(18)
H264 H 1.0246 0.7052 0.2992
C265 C 1.036(3) 0.7552(19) 0.295(2)
O266 O 1.0252(19) 0.7864(12) 0.3026(16)
C267 C 1.077(3) 0.7463(18) 0.266(2)
N268 N 1.086(2) 0.7118(14) 0.2630(17)
C269 C 1.123(3) 0.7027(17) 0.238(2)
C270 C 1.148(3) 0.7287(16) 0.215(2)
C271 C 1.134(3) 0.7659(18) 0.220(2)
C272 C 1.098(3) 0.7743(17) 0.245(2)
H272 H 1.0878 0.7985 0.2486
O273 O 1.159(2) 0.7891(11) 0.1980(17)
C274 C 1.140(4) 0.8259(17) 0.194(3)
H27A H 1.1483 0.8362 0.2264
H27B H 1.0956 0.8273 0.1750
C275 C 1.173(4) 0.846(2) 0.168(3)
H275 H 1.1571 0.8715 0.1632
C276 C 1.166(5) 0.830(2) 0.120(3)
H27C H 1.1903 0.8441 0.1050
H27D H 1.1229 0.8315 0.0979
H27E H 1.1793 0.8054 0.1239
C277 C 1.238(5) 0.847(3) 0.200(4)
H27F H 1.2609 0.8605 0.1844
H27G H 1.2531 0.8225 0.2068
H27H H 1.2418 0.8588 0.2312
C278 C 1.183(3) 0.7183(17) 0.189(2)
H278 H 1.1987 0.7359 0.1733
C279 C 1.195(3) 0.6825(17) 0.185(2)
C280 C 1.172(3) 0.6559(17) 0.208(2)
C281 C 1.134(3) 0.6657(16) 0.234(2)
C282 C 1.105(3) 0.6377(16) 0.255(2)
H28F H 1.0676 0.6288 0.2292
H28G H 1.0941 0.6483 0.2811
H28C H 1.1329 0.6177 0.2677
N283 N 1.183(2) 0.6198(14) 0.2056(18)
C284 C 1.215(3) 0.6113(17) 0.178(2)
C285 C 1.237(3) 0.6349(17) 0.152(2)
H286 H 1.2587 0.6262 0.1325
C286 C 1.228(3) 0.6697(18) 0.155(2)
O287 O 1.2452(19) 0.6965(11) 0.1314(15)
C288 C 1.267(3) 0.6856(18) 0.094(3)
H28A H 1.2355 0.6710 0.0697
H28B H 1.3037 0.6705 0.1089
C289 C 1.283(3) 0.7185(18) 0.070(3)
H289 H 1.3162 0.7320 0.0945
C290 C 1.229(3) 0.743(2) 0.050(3)
H29A H 1.2167 0.7508 0.0768
H29B H 1.1951 0.7300 0.0258
H29C H 1.2397 0.7638 0.0348
C291 C 1.306(3) 0.7052(19) 0.031(3)
H29D H 1.3179 0.7257 0.0155
H29E H 1.2732 0.6919 0.0056
H29F H 1.3406 0.6893 0.0455
C292 C 1.229(3) 0.5716(17) 0.177(2)
O293 O 1.253(2) 0.5599(12) 0.1496(17)
N294 N 1.213(2) 0.5512(13) 0.2090(18)
H294 H 1.1950 0.5625 0.2258
C295 C 1.223(3) 0.5153(17) 0.218(2)
N296 N 1.230(2) 0.5060(14) 0.264(2)
C297 C 1.239(3) 0.4717(19) 0.276(3)
C298 C 1.241(3) 0.4446(19) 0.244(3)
H298 H 1.2481 0.4203 0.2540
C299 C 1.233(3) 0.4543(19) 0.196(3)
H299 H 1.2344 0.4368 0.1732
C300 C 1.222(3) 0.4906(18) 0.183(3)
H300 H 1.2147 0.4981 0.1503
N301 N 1.244(3) 0.4653(15) 0.324(2)
H301 H 1.2499 0.4841 0.3430
C302 C 1.240(3) 0.433(2) 0.344(3)
O303 O 1.240(3) 0.4038(13) 0.3253(19)
C304 C 1.238(3) 0.436(2) 0.395(3)
N305 N 1.237(2) 0.4685(13) 0.413(2)
C306 C 1.231(3) 0.4698(19) 0.456(3)
C307 C 1.228(3) 0.439(2) 0.482(3)
H307 H 1.2267 0.4405 0.5137
C308 C 1.228(4) 0.406(2) 0.463(3)
H308 H 1.2230 0.3851 0.4793
C309 C 1.235(3) 0.4033(18) 0.419(3)
H309 H 1.2380 0.3807 0.4050
C310 C 1.229(3) 0.506(2) 0.480(3)
O311 O 1.219(3) 0.5072(13) 0.517(2)
N212 N 1.238(2) 0.5350(14) 0.4556(19)
H312 H 1.2438 0.5313 0.4283
C313 C 1.237(3) 0.5711(19) 0.471(2)
N314 N 1.275(2) 0.5930(14) 0.4592(18)
C315 C 1.277(3) 0.6270(17) 0.473(2)
C316 C 1.244(3) 0.6408(19) 0.500(2)
H316 H 1.2477 0.6650 0.5104
C317 C 1.205(3) 0.6167(19) 0.510(2)
H317 H 1.1800 0.6250 0.5272
C318 C 1.201(3) 0.5819(19) 0.496(2)
H318 H 1.1754 0.5654 0.5041
N319 N 1.318(2) 0.6476(13) 0.4605(19)
H319 H 1.3382 0.6360 0.4455
C320 C 1.331(3) 0.6836(18) 0.468(3)
O321 O 1.308(2) 0.7031(12) 0.4892(19)
C322 C 1.375(3) 0.6959(17) 0.446(2)
N323 N 1.401(2) 0.6722(13) 0.4271(18)
C324 C 1.439(3) 0.6844(18) 0.405(2)
C325 C 1.453(3) 0.7210(17) 0.402(2)
C326 C 1.423(3) 0.7458(19) 0.424(3)
C327 C 1.385(3) 0.7333(17) 0.446(3)
H327 H 1.3660 0.7492 0.4610
O328 O 1.439(2) 0.7806(12) 0.4232(18)
C329 C 1.410(3) 0.8066(17) 0.444(3)
H32A H 1.4178 0.8005 0.4783
H32B H 1.3655 0.8062 0.4257
C330 C 1.434(4) 0.8433(19) 0.441(3)
H330 H 1.4789 0.8435 0.4608
C331 C 1.403(4) 0.8699(19) 0.462(4)
H33C H 1.4108 0.8635 0.4960
H33D H 1.3597 0.8697 0.4432
H33E H 1.4197 0.8939 0.4608
C332 C 1.425(5) 0.853(3) 0.390(4)
H33F H 1.4483 0.8364 0.3770
H33G H 1.4402 0.8776 0.3887
H33H H 1.3822 0.8517 0.3693
C333 C 1.492(3) 0.732(2) 0.378(3)
H333 H 1.5007 0.7562 0.3761
C334 C 1.516(3) 0.706(2) 0.358(3)
H334 H 1.5421 0.7130 0.3418
C335 C 1.505(3) 0.6692(19) 0.361(2)
H335 H 1.5225 0.6519 0.3469
C336 C 1.468(3) 0.6587(18) 0.385(2)
N337 N 1.457(2) 0.6224(14) 0.3942(19)
H337 H 1.4335 0.6197 0.4113
C338 C 1.476(3) 0.5914(19) 0.381(3)
O339 O 1.503(2) 0.5888(13) 0.3533(18)
C340 C 1.459(3) 0.5589(19) 0.405(3)
N341 N 1.442(2) 0.5664(14) 0.441(2)
C342 C 1.427(3) 0.5369(18) 0.464(3)
C343 C 1.427(3) 0.5017(18) 0.448(3)
C344 C 1.448(3) 0.496(2) 0.408(3)
C345 C 1.463(3) 0.5247(18) 0.386(3)
H345 H 1.4769 0.5218 0.3597
O346 O 1.449(2) 0.4614(13) 0.3955(19)
C347 C 1.469(4) 0.454(2) 0.356(3)
H34A H 1.5121 0.4606 0.3650
H34B H 1.4444 0.4675 0.3265
C348 C 1.461(4) 0.413(2) 0.346(3)
H348 H 1.4811 0.3999 0.3774
C349 C 1.391(4) 0.404(2) 0.325(3)
H34C H 1.3861 0.3779 0.3196
H34D H 1.3714 0.4166 0.2945
H34E H 1.3727 0.4110 0.3487
C350 C 1.491(5) 0.403(2) 0.309(3)
H35F H 1.5342 0.4088 0.3230
H35G H 1.4713 0.4162 0.2789
H35H H 1.4859 0.3771 0.3027
C351 C 1.409(3) 0.473(2) 0.472(3)
H351 H 1.4083 0.4495 0.4605
C352 C 1.392(4) 0.479(2) 0.509(3)
H352 H 1.3800 0.4597 0.5242
C353 C 1.392(3) 0.514(2) 0.527(3)
H353 H 1.3803 0.5179 0.5539
C354 C 1.410(3) 0.542(2) 0.505(3)
N355 N 1.413(3) 0.5770(17) 0.529(2)
O356 O 1.386(3) 0.5805(14) 0.5564(19)
O357 O 1.445(3) 0.5997(14) 0.521(2)
Cl1 Cl 0.9038(10) 0.8751(6) 0.1788(9)
C901 C 0.981(4) 0.870(3) 0.205(4)
H90D H 0.9910 0.8453 0.1980
H90E H 1.0000 0.8866 0.1889
C902 C 1.010(4) 0.875(5) 0.256(5)
H90F H 1.0044 0.8535 0.2731
H90G H 0.9903 0.8956 0.2658
Cl2 Cl 1.0903(10) 0.8843(6) 0.2717(9)
Cl3 Cl 0.4499(11) 0.5164(7) 0.2525(9)
C903 C 0.375(3) 0.509(2) 0.214(3)
H90H H 0.3599 0.4866 0.2242
H90I H 0.3493 0.5290 0.2172
C904 C 0.369(3) 0.505(2) 0.161(3)
H90J H 0.3256 0.5014 0.1406
H90K H 0.3922 0.4843 0.1576
Cl4 Cl 0.3956(11) 0.5444(6) 0.1394(9)
Cl5 Cl 0.2517(11) 0.8123(6) 0.3274(9)
C905 C 0.237(4) 0.815(2) 0.383(3)
H90L H 0.2520 0.7926 0.4025
H90M H 0.2593 0.8354 0.4028
C906 C 0.171(4) 0.819(3) 0.371(3)
H90N H 0.1489 0.7983 0.3506
H90O H 0.1563 0.8411 0.3517
Cl6 Cl 0.1552(11) 0.8207(7) 0.4252(10)
Cl7 Cl 0.5772(14) 0.6337(12) 0.2738(11)
C93 C 0.502(4) 0.616(3) 0.247(4)
C94 C 0.460(7) 0.630(5) 0.205(6)
Cl8 Cl 0.442(4) 0.6750(16) 0.203(3)
Cl9 Cl 0.8033(17) 0.4323(8) 0.3843(11)
C909 C 0.740(6) 0.455(3) 0.381(4)
H90P H 0.7494 0.4706 0.4103
H90Q H 0.7261 0.4701 0.3520
C910 C 0.689(6) 0.430(5) 0.380(5)
H91D H 0.6563 0.4443 0.3849
H91E H 0.7041 0.4123 0.4061
Cl10 Cl 0.660(2) 0.4081(19) 0.321(2)
Cl11 Cl 0.3497(13) 0.4022(8) 0.1762(11)
C811 C 0.392(6) 0.371(3) 0.156(5)
H81A H 0.3843 0.3746 0.1213
H81B H 0.4364 0.3748 0.1746
C812 C 0.377(7) 0.334(3) 0.164(6)
H81C H 0.3335 0.3298 0.1437
H81D H 0.3814 0.3313 0.1987
Cl12 Cl 0.4235(19) 0.3039(10) 0.1491(17)
Cl13 Cl 0.3109(18) 0.4037(9) 0.5971(13)
C813 C 0.323(8) 0.445(4) 0.614(5)
H81E H 0.3284 0.4594 0.5874
H81F H 0.2872 0.4547 0.6196
C814 C 0.380(7) 0.452(4) 0.661(6)
H81G H 0.4158 0.4388 0.6591
H81H H 0.3725 0.4424 0.6901
Cl14 Cl 0.3942(17) 0.5000(11) 0.6669(17)
Cl15 Cl 0.2621(18) 0.3073(10) 0.3811(19)
C815 C 0.248(6) 0.308(4) 0.435(5)
H81I H 0.2598 0.2851 0.4529
H81J H 0.2703 0.3279 0.4565
C816 C 0.175(7) 0.314(7) 0.418(6)
H81K H 0.1528 0.2940 0.3977
H81L H 0.1631 0.3367 0.3990
Cl16 Cl 0.158(3) 0.3173(13) 0.474(2)
O500 O 0.391(7) 0.797(4) 0.097(5)
C500 C 0.446(10) 0.809(5) 0.137(7)
O501 O 0.423(10) 0.828(3) 0.096(8)
C501 C 0.370(13) 0.838(7) 0.109(10)
C94' C 0.480(7) 0.630(9) 0.194(6)
Cl8' Cl 0.405(3) 0.645(2) 0.177(2)

#END
