
#######################################################################
#
#                 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_sq1_sq
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   24.910(5)
_cell_length_b                   40.930(8)
_cell_length_c                   92.610(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     94422
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1_1 N 0.4169(4) 0.2162(2) 0.51059(10)
C2_1 C 0.4499(3) 0.1894(3) 0.50795(12)
C3_1 C 0.4279(5) 0.1602(2) 0.50317(13)
H3_1 H 0.4500 0.1423 0.5014
C4_1 C 0.3728(5) 0.1576(2) 0.50104(12)
H4_1 H 0.3580 0.1381 0.4978
C5_1 C 0.3398(4) 0.1843(3) 0.50369(12)
H5_1 H 0.3029 0.1826 0.5023
C6_1 C 0.3618(4) 0.2136(2) 0.50846(12)
N1_2 N 0.2927(3) 0.3021(3) 0.51713(10)
C2_2 C 0.2591(5) 0.27585(19) 0.51418(10)
C3_2 C 0.2038(5) 0.2801(2) 0.51421(12)
H3_2 H 0.1813 0.2625 0.5122
C4_2 C 0.1820(3) 0.3106(3) 0.51719(13)
H4_2 H 0.1449 0.3134 0.5172
C5_2 C 0.2156(4) 0.3369(2) 0.52014(11)
H5_2 H 0.2010 0.3573 0.5221
C6_2 C 0.2709(4) 0.3327(2) 0.52010(11)
N1_3 N 0.4529(5) 0.36126(18) 0.53021(10)
C2_3 C 0.4035(4) 0.3749(2) 0.52672(11)
C3_3 C 0.3984(4) 0.4086(3) 0.52542(13)
H3_3 H 0.3653 0.4177 0.5231
C4_3 C 0.4427(5) 0.42864(18) 0.52759(13)
H4_3 H 0.4393 0.4512 0.5267
C5_3 C 0.4921(4) 0.4150(2) 0.53107(12)
H5_3 H 0.5218 0.4284 0.5325
C6_3 C 0.4972(4) 0.3813(2) 0.53238(10)
N1_4 N 0.6119(3) 0.3207(2) 0.54622(9)
C2_4 C 0.6286(3) 0.3525(2) 0.54339(9)
C3_4 C 0.6818(4) 0.36131(18) 0.54576(10)
H3_4 H 0.6930 0.3826 0.5439
C4_4 C 0.7182(3) 0.3384(2) 0.55094(11)
C5_4 C 0.7014(2) 0.30665(19) 0.55377(8)
C6_4 C 0.6483(2) 0.29779(18) 0.55141(7)
C7_4 C 0.6315(3) 0.26604(19) 0.55424(10)
C8_4 C 0.6679(4) 0.24313(18) 0.55942(11)
C9_4 C 0.7211(4) 0.2520(2) 0.56178(12)
H9_4 H 0.7454 0.2367 0.5653
C10_4 C 0.7378(3) 0.2837(2) 0.55896(12)
H10_4 H 0.7734 0.2897 0.5605
F11_4 F 0.5792(3) 0.25955(18) 0.55320(10)
N1_5 N 0.5850(4) 0.15985(16) 0.56595(9)
C2_5 C 0.6405(4) 0.1570(2) 0.56717(11)
C3_5 C 0.6633(3) 0.1271(3) 0.57070(12)
H3_5 H 0.7004 0.1252 0.5715
C4_5 C 0.6308(3) 0.1000(2) 0.57302(11)
C5_5 C 0.5754(3) 0.10284(15) 0.57180(8)
C6_5 C 0.5525(3) 0.13276(14) 0.56826(6)
C7_5 C 0.4971(3) 0.13560(18) 0.56705(9)
C8_5 C 0.4645(3) 0.1085(2) 0.56936(11)
C9_5 C 0.4874(3) 0.07859(19) 0.57289(12)
H9_5 H 0.4657 0.0605 0.5744
C10_5 C 0.5428(4) 0.07575(15) 0.57411(11)
H10_5 H 0.5582 0.0557 0.5765
F11_5 F 0.4747(4) 0.1656(2) 0.56502(10)
N1_6 N 0.3073(2) 0.13899(14) 0.57301(8)
C2_6 C 0.3123(3) 0.10621(15) 0.56931(9)
C3_6 C 0.2667(3) 0.08740(13) 0.56700(10)
H3_6 H 0.2700 0.0655 0.5645
C4_6 C 0.2160(3) 0.10136(14) 0.56837(10)
C5_6 C 0.2111(2) 0.13413(13) 0.57207(7)
C6_6 C 0.2567(2) 0.15295(12) 0.57438(6)
C7_6 C 0.2518(2) 0.18573(12) 0.57808(8)
C8_6 C 0.2012(3) 0.19969(14) 0.57946(9)
C9_6 C 0.1555(2) 0.18087(18) 0.57714(10)
H9_6 H 0.1217 0.1902 0.5781
C10_6 C 0.1605(2) 0.14810(18) 0.57345(10)
H10_6 H 0.1299 0.1355 0.5719
F11_6 F 0.2962(3) 0.20301(19) 0.57949(9)
N1_7 N 0.2244(2) 0.29535(12) 0.58930(8)
C2_7 C 0.1704(2) 0.28784(13) 0.58737(9)
C3_7 C 0.13162(18) 0.31186(16) 0.58926(9)
H3_7 H 0.0955 0.3068 0.5880
C4_7 C 0.14674(15) 0.34339(15) 0.59308(9)
C5_7 C 0.20069(16) 0.35090(11) 0.59501(6)
C6_7 C 0.23951(16) 0.32688(11) 0.59312(5)
C7_7 C 0.29345(16) 0.33439(14) 0.59506(8)
C8_7 C 0.30857(17) 0.36591(15) 0.59888(9)
C9_7 C 0.2698(2) 0.38993(13) 0.60076(9)
H9_7 H 0.2799 0.4110 0.6033
C10_7 C 0.2158(2) 0.38242(12) 0.59883(8)
H10_7 H 0.1898 0.3985 0.6001
F11_7 F 0.3286(3) 0.31153(16) 0.59252(8)
N1_8 N 0.46987(16) 0.36912(13) 0.60846(7)
C2_8 C 0.44717(18) 0.39914(15) 0.60501(8)
C3_8 C 0.4786(2) 0.42719(13) 0.60505(8)
H3_8 H 0.4635 0.4473 0.6027
C4_8 C 0.5328(2) 0.42521(11) 0.60855(9)
C5_8 C 0.55550(16) 0.39519(11) 0.61201(6)
C6_8 C 0.52404(16) 0.36714(10) 0.61196(5)
C7_8 C 0.5467(2) 0.33712(11) 0.61542(8)
C8_8 C 0.6009(2) 0.33514(14) 0.61892(8)
C9_8 C 0.63236(18) 0.36319(17) 0.61896(9)
H9_8 H 0.6686 0.3619 0.6213
C10_8 C 0.60967(17) 0.39321(15) 0.61551(9)
H10_8 H 0.6307 0.4120 0.6155
F11_8 F 0.5166(3) 0.31054(15) 0.61535(8)
N1_9 N 0.6212(3) 0.24254(14) 0.63160(8)
C2_9 C 0.6687(3) 0.26029(15) 0.63172(9)
C3_9 C 0.7160(3) 0.2457(2) 0.63640(11)
H3_9 H 0.7478 0.2576 0.6365
C4_9 C 0.7157(2) 0.2133(2) 0.64096(11)
C5_9 C 0.6682(2) 0.19558(15) 0.64083(8)
C6_9 C 0.6209(2) 0.21018(13) 0.63615(6)
C7_9 C 0.5733(2) 0.19243(17) 0.63603(9)
C8_9 C 0.5730(3) 0.16008(17) 0.64058(10)
C9_9 C 0.6203(4) 0.14547(15) 0.64526(11)
H9_9 H 0.6201 0.1238 0.6483
C10_9 C 0.6679(3) 0.16322(16) 0.64539(11)
H10_9 H 0.6995 0.1534 0.6485
F11_9 F 0.5281(3) 0.2085(2) 0.63238(9)
O1_10 O 0.7689(8) 0.3441(5) 0.55393(18)
C3_10 C 0.8765(12) 0.3647(6) 0.5522(3)
H5L_10 H 0.8665 0.3678 0.5423
H5M_10 H 0.8712 0.3422 0.5548
H5N_10 H 0.9136 0.3703 0.5535
C4_10 C 0.8439(10) 0.3851(6) 0.5613(3)
H5O_10 H 0.8426 0.3836 0.5718
C5_10 C 0.8720(18) 0.4148(7) 0.5523(5)
H5I_10 H 0.9071 0.4082 0.5492
H5J_10 H 0.8751 0.4337 0.5584
H5K_10 H 0.8504 0.4201 0.5440
C6_10 C 0.7969(11) 0.3757(7) 0.5511(3)
H5P_10 H 0.7704 0.3931 0.5515
H5Q_10 H 0.8106 0.3751 0.5413
O1_11 O 0.6529(6) 0.0695(4) 0.57675(14)
C2_11 C 0.7052(14) 0.0641(7) 0.5764(3)
H5R_11 H 0.7233 0.0780 0.5834
H5S_11 H 0.7193 0.0688 0.5669
C3_11 C 0.7143(10) 0.0266(5) 0.5803(2)
H5T_11 H 0.6958 0.0203 0.5892
C4_11 C 0.6940(14) 0.0071(8) 0.5670(3)
H5U_11 H 0.6564 0.0113 0.5656
H5V_11 H 0.6993 -0.0159 0.5687
H5W_11 H 0.7136 0.0137 0.5586
C5_11 C 0.7758(12) 0.0247(17) 0.5818(7)
H5X_11 H 0.7921 0.0276 0.5725
H5Y_11 H 0.7857 0.0037 0.5856
H5Z_11 H 0.7879 0.0415 0.5882
O1_12 O 0.1725(5) 0.0835(3) 0.56546(12)
C2_12 C 0.1793(11) 0.0522(7) 0.5565(3)
C3_12 C 0.118(2) 0.059(4) 0.5563(18)
C4_12 C 0.182(3) 0.0415(17) 0.5411(8)
O1_13 O 0.1089(4) 0.3674(2) 0.59591(9)
C2_13 C 0.0526(6) 0.3599(4) 0.59302(17)
H67_13 H 0.0389 0.3448 0.6002
H68_13 H 0.0488 0.3500 0.5836
C3_13 C 0.0227(8) 0.3910(6) 0.5936(2)
H66_13 H 0.0295 0.4012 0.6030
C4_13 C -0.0405(8) 0.3835(6) 0.5924(2)
H63_13 H -0.0472 0.3701 0.5841
H64_13 H -0.0598 0.4037 0.5915
H65_13 H -0.0522 0.3722 0.6010
C5_13 C 0.0450(11) 0.4135(6) 0.5818(3)
H60_13 H 0.0808 0.4201 0.5843
H61_13 H 0.0225 0.4325 0.5810
H62_13 H 0.0455 0.4021 0.5728
O1_14 O 0.5670(7) 0.4503(4) 0.60792(16)
C2_14 C 0.5355(12) 0.4852(7) 0.6037(3)
O1_15 O 0.7593(7) 0.1971(4) 0.64505(16)
C1_15 C 0.8092(13) 0.2197(9) 0.6473(4)
C1_16 C 0.5979(17) 0.2195(7) 0.5238(4)
C2_16 C 0.5994(7) 0.1862(6) 0.5158(3)
C3_16 C 0.6462(8) 0.1786(6) 0.50589(19)
C4_16 C 0.5447(8) 0.1790(5) 0.5091(2)
O5_16 O 0.5363(6) 0.1513(3) 0.50339(13)
N6_16 N 0.5056(6) 0.1982(3) 0.5109(2)
H6_16 H 0.5122 0.2176 0.5141
N7_16 N 0.3315(7) 0.2411(3) 0.51116(16)
H7_16 H 0.3500 0.2580 0.5135
C8_16 C 0.2760(10) 0.2464(6) 0.51085(16)
O9_16 O 0.2474(7) 0.2216(3) 0.50691(16)
C10_16 C 0.3143(17) 0.3578(6) 0.52381(16)
O11_16 O 0.2927(6) 0.3858(4) 0.52456(14)
N12_16 N 0.3613(5) 0.3533(4) 0.52603(19)
H12_16 H 0.3700 0.3332 0.5274
N13_16 N 0.5467(7) 0.3624(3) 0.53591(15)
H13_16 H 0.5432 0.3415 0.5365
C14_16 C 0.5938(6) 0.3739(4) 0.53823(17)
O15_16 O 0.6039(6) 0.4035(3) 0.53523(12)
N16_16 N 0.6458(6) 0.2123(4) 0.56219(15)
H16_16 H 0.6113 0.2108 0.5623
C17_16 C 0.6760(10) 0.1832(6) 0.5649(2)
O18_16 O 0.7241(7) 0.1818(3) 0.5649(2)
N19_16 N 0.4052(7) 0.1167(3) 0.57022(15)
H19_16 H 0.3955 0.1366 0.5717
C20_16 C 0.3684(6) 0.0940(3) 0.56878(15)
O21_16 O 0.3714(7) 0.0651(4) 0.56715(15)
N22_16 N 0.2016(5) 0.2325(3) 0.58302(11)
H22_16 H 0.2327 0.2410 0.5846
C23_16 C 0.1601(5) 0.2526(4) 0.58434(14)
O24_16 O 0.1131(4) 0.2460(3) 0.58245(12)
N25_16 N 0.3639(4) 0.3708(2) 0.60041(12)
H25_16 H 0.3837 0.3536 0.6007
C26_16 C 0.3912(6) 0.4018(4) 0.60163(14)
O27_16 O 0.3665(4) 0.4257(2) 0.59968(10)
N28_16 N 0.6191(5) 0.3032(2) 0.62352(12)
H28_16 H 0.5935 0.2892 0.6243
C29_16 C 0.6667(4) 0.2912(3) 0.62678(16)
O30_16 O 0.7066(4) 0.3107(2) 0.62632(11)
N31_16 N 0.5186(5) 0.1452(3) 0.64035(15)
H31_16 H 0.4943 0.1556 0.6356
C32_16 C 0.5029(9) 0.1160(5) 0.6470(2)
O33_16 O 0.5407(6) 0.0959(3) 0.65128(16)
O34_16 O 0.4540(7) 0.1123(3) 0.64454(14)
C35_16 C 0.4202(10) 0.0819(3) 0.6499(2)
C36_16 C 0.4412(7) 0.0517(5) 0.6424(3)
H6F_16 H 0.4330 0.0530 0.6322
H6G_16 H 0.4245 0.0327 0.6464
H6H_16 H 0.4794 0.0504 0.6436
C37_16 C 0.3602(6) 0.0866(5) 0.6449(3)
H6I_16 H 0.3392 0.0948 0.6528
H6J_16 H 0.3460 0.0659 0.6418
H6K_16 H 0.3590 0.1018 0.6370
C39_16 C 0.4353(15) 0.0812(5) 0.6667(3)
H69_16 H 0.4713 0.0890 0.6680
H6D_16 H 0.4328 0.0591 0.6702
H6E_16 H 0.4109 0.0948 0.6720
C1_17 C 0.5041(6) 0.3838(3) 0.47796(15)
C2_17 C 0.4584(6) 0.4032(3) 0.47674(19)
H2_17 H 0.4420 0.4114 0.4850
C3_17 C 0.4374(5) 0.4102(4) 0.4632(2)
H3_17 H 0.4068 0.4231 0.4624
C4_17 C 0.4619(8) 0.3978(4) 0.45086(17)
H4_17 H 0.4478 0.4025 0.4418
C5_17 C 0.5076(7) 0.3785(3) 0.45209(16)
H5_17 H 0.5240 0.3703 0.4438
C6_17 C 0.5287(4) 0.3715(3) 0.4656(2)
H6_17 H 0.5592 0.3586 0.4664
C7_17 C 0.5798(4) 0.3992(4) 0.49459(16)
C8_17 C 0.5712(6) 0.4312(4) 0.49913(16)
H8_17 H 0.5364 0.4388 0.5005
C9_17 C 0.6146(8) 0.4517(3) 0.5017(2)
H9_17 H 0.6089 0.4731 0.5047
C10_17 C 0.6666(7) 0.4403(4) 0.4996(2)
H10_17 H 0.6957 0.4541 0.5013
C11_17 C 0.6752(4) 0.4084(5) 0.4951(2)
H11_17 H 0.7100 0.4007 0.4938
C12_17 C 0.6318(5) 0.3878(4) 0.49258(18)
H12_17 H 0.6375 0.3665 0.4895
C13_17 C 0.5261(9) 0.3788(4) 0.49372(18)
H13_17 H 0.5001 0.3867 0.5008
C14_17 C 0.5354(8) 0.3429(4) 0.4955(2)
H14A_17 H 0.5496 0.3382 0.5050
H14B_17 H 0.5605 0.3350 0.4883
C15_17 C 0.4773(10) 0.3261(6) 0.4934(2)
H15A_17 H 0.4668 0.3262 0.4833
H15B_17 H 0.4501 0.3374 0.4990
C16_17 C 0.4863(9) 0.2873(7) 0.4995(3)
H16A_17 H 0.4525 0.2758 0.4986
H16B_17 H 0.5118 0.2765 0.4931
O17_17 O 0.5022(5) 0.2842(3) 0.51190(14)
C18_17 C 0.469(3) 0.2857(7) 0.5225(3)
O19_17 O 0.4172(5) 0.2906(3) 0.52026(15)
N20_17 N 0.4904(6) 0.2822(3) 0.53588(14)
H20_17 H 0.5246 0.2835 0.5370
C21_17 C 0.4538(6) 0.2759(3) 0.54886(17)
H21A_17 H 0.4733 0.2824 0.5575
H21B_17 H 0.4233 0.2905 0.5480
C22_17 C 0.4328(5) 0.2429(3) 0.55142(16)
H22A_17 H 0.4055 0.2383 0.5442
H22B_17 H 0.4617 0.2273 0.5500
C23_17 C 0.4106(8) 0.2377(4) 0.56519(17)
H23A_17 H 0.3957 0.2158 0.5649
H23B_17 H 0.3801 0.2524 0.5658
C24_17 C 0.4370(6) 0.2402(3) 0.57903(13)
H24A_17 H 0.4571 0.2606 0.5788
H24B_17 H 0.4634 0.2228 0.5793
C25_17 C 0.4074(7) 0.2393(4) 0.59389(16)
H25A_17 H 0.3831 0.2578 0.5943
H25B_17 H 0.3858 0.2197 0.5943
C26_17 C 0.4423(6) 0.2402(3) 0.60692(13)
H26A_17 H 0.4703 0.2563 0.6055
H26B_17 H 0.4594 0.2190 0.6081
C27_17 C 0.4107(4) 0.2485(3) 0.62076(13)
H27A_17 H 0.3783 0.2354 0.6208
H27B_17 H 0.4322 0.2418 0.6290
C28_17 C 0.3959(5) 0.2812(3) 0.62281(12)
H28A_17 H 0.3748 0.2882 0.6146
H28B_17 H 0.4281 0.2944 0.6231
N29_17 N 0.3645(5) 0.2873(3) 0.63619(14)
H29_17 H 0.3302 0.2853 0.6355
C30_17 C 0.3817(7) 0.2949(4) 0.6481(2)
O31_17 O 0.4352(4) 0.3029(2) 0.64954(12)
O32_17 O 0.3522(4) 0.2967(2) 0.65918(15)
C34_17 C 0.3682(8) 0.3455(4) 0.67321(14)
H34A_17 H 0.4054 0.3513 0.6714
H34B_17 H 0.3465 0.3555 0.6657
O35_17 O 0.3522(4) 0.3586(3) 0.68711(12)
C36_17 C 0.3905(6) 0.3581(3) 0.69777(19)
O37_17 O 0.4389(4) 0.3515(3) 0.69468(12)
N38_17 N 0.3749(6) 0.3668(3) 0.70958(16)
H38_17 H 0.3406 0.3693 0.7102
C39_17 C 0.4007(7) 0.3730(3) 0.7216(2)
H39A_17 H 0.4340 0.3607 0.7216
H39B_17 H 0.3793 0.3651 0.7296
C40_17 C 0.4147(8) 0.4108(4) 0.72452(18)
H40A_17 H 0.4376 0.4189 0.7168
H40B_17 H 0.3818 0.4236 0.7245
C41_17 C 0.4437(10) 0.4151(6) 0.7393(3)
H41A_17 H 0.4730 0.3995 0.7397
H41B_17 H 0.4594 0.4368 0.7395
C42_17 C 0.4104(15) 0.4109(7) 0.7525(2)
H42A_17 H 0.3780 0.4234 0.7507
H42B_17 H 0.3996 0.3882 0.7525
C43_17 C 0.3617(8) 0.3044(4) 0.6722(2)
H43A_17 H 0.3945 0.2939 0.6755
H43B_17 H 0.3325 0.2972 0.6784
C9_87 C 0.2901(9) 0.3740(6) 1.0285(3)
H9_87 H 0.3143 0.3840 1.0214
C10_87 C 0.3176(15) 0.3402(7) 1.0275(3)
H10A_87 H 0.2850 0.3278 1.0292
H10B_87 H 0.3338 0.3414 1.0370
C11_87 C 0.3518(9) 0.3099(5) 1.0224(2)
H11A_87 H 0.3898 0.3145 1.0233
H11B_87 H 0.3435 0.2909 1.0283
O12_87 O 0.3367(5) 0.3036(2) 1.00642(16)
C13_87 C 0.3704(10) 0.3046(4) 0.9961(2)
O14_87 O 0.4207(5) 0.3124(2) 0.99658(14)
N15_87 N 0.3476(4) 0.3007(3) 0.98303(18)
H15_87 H 0.3131 0.3019 0.9827
C16_87 C 0.3757(6) 0.2947(3) 0.96925(14)
H16A_87 H 0.4064 0.3092 0.9686
H16B_87 H 0.3517 0.2999 0.9613
C17_87 C 0.3945(7) 0.2599(3) 0.96767(16)
H17A_87 H 0.4171 0.2542 0.9758
H17B_87 H 0.3638 0.2454 0.9676
C18_87 C 0.4256(6) 0.2560(4) 0.95381(18)
H18A_87 H 0.4453 0.2356 0.9543
H18B_87 H 0.4518 0.2735 0.9532
C19_87 C 0.3913(5) 0.2561(3) 0.93946(14)
H19A_87 H 0.3703 0.2362 0.9389
H19B_87 H 0.3666 0.2745 0.9396
C20_87 C 0.4270(9) 0.2586(4) 0.92671(16)
H20A_87 H 0.4536 0.2413 0.9270
H20B_87 H 0.4458 0.2794 0.9269
C21_87 C 0.3931(6) 0.2559(5) 0.9122(2)
H21A_87 H 0.3794 0.2338 0.9112
H21B_87 H 0.3627 0.2706 0.9127
C22_87 C 0.4266(7) 0.2641(4) 0.89934(19)
H22A_87 H 0.4588 0.2508 0.8998
H22B_87 H 0.4069 0.2572 0.8909
C23_87 C 0.4427(7) 0.2962(4) 0.89699(17)
H23A_87 H 0.4106 0.3095 0.8970
H23B_87 H 0.4638 0.3027 0.9053
N24_87 N 0.4714(6) 0.3047(3) 0.88499(16)
H24_87 H 0.5056 0.3073 0.8857
C25_87 C 0.4460(8) 0.3094(3) 0.8713(2)
O26_87 O 0.4012(6) 0.3140(4) 0.86903(17)
O27_87 O 0.4882(6) 0.3128(4) 0.86100(12)
C28_87 C 0.4767(8) 0.3212(5) 0.84657(18)
H28A_87 H 0.4486 0.3072 0.8429
H28B_87 H 0.5084 0.3182 0.8407
C29_87 C 0.4594(7) 0.3553(7) 0.84584(19)
H29A_87 H 0.4782 0.3682 0.8530
H29B_87 H 0.4212 0.3569 0.8477
O30_87 O 0.4723(4) 0.3677(3) 0.83059(14)
C31_87 C 0.4419(11) 0.3693(4) 0.82183(19)
O32_87 O 0.3845(5) 0.3625(3) 0.82479(16)
C34_87 C 0.4157(11) 0.3768(4) 0.7969(3)
H34A_87 H 0.3791 0.3712 0.7995
H34B_87 H 0.4272 0.3625 0.7892
C35_87 C 0.4182(8) 0.4124(4) 0.7919(2)
H35A_87 H 0.4017 0.4259 0.7993
H35B_87 H 0.4556 0.4187 0.7913
C36_87 C 0.3946(7) 0.4193(4) 0.7792(2)
H36A_87 H 0.3822 0.4417 0.7799
H36B_87 H 0.3626 0.4058 0.7788
N52_87 N 0.4517(7) 0.3722(4) 0.8099(3)
H52_87 H 0.4854 0.3718 0.8079
C37_87 C 0.4213(8) 0.4164(5) 0.7644(3)
H37A_87 H 0.4397 0.4372 0.7636
H37B_87 H 0.4494 0.4006 0.7663
C40_87 C 0.2497(6) 0.4024(5) 1.0280(2)
C41_87 C 0.2041(8) 0.3982(5) 1.0365(2)
H41_87 H 0.2017 0.3805 1.0427
C42_87 C 0.1622(7) 0.4206(6) 1.0356(3)
H42_87 H 0.1318 0.4178 1.0413
C43_87 C 0.1659(7) 0.4471(5) 1.0263(3)
H43_87 H 0.1379 0.4621 1.0257
C44_87 C 0.2115(8) 0.4513(6) 1.0178(3)
H44_87 H 0.2139 0.4690 1.0116
C45_87 C 0.2534(7) 0.4289(7) 1.0187(3)
H45_87 H 0.2838 0.4317 1.0130
C46_87 C 0.3192(7) 0.3890(6) 1.0415(2)
C47_87 C 0.3123(6) 0.3792(4) 1.0557(2)
H47_87 H 0.2871 0.3633 1.0580
C48_87 C 0.3431(6) 0.3933(4) 1.0666(2)
H48_87 H 0.3385 0.3868 1.0761
C49_87 C 0.3807(6) 0.4172(4) 1.0632(3)
H49_87 H 0.4013 0.4267 1.0705
C50_87 C 0.3875(7) 0.4270(5) 1.0489(3)
H50_87 H 0.4127 0.4430 1.0467
C51_87 C 0.3568(8) 0.4129(7) 1.0381(2)
H51_87 H 0.3614 0.4194 1.0285
N1_18 N 0.7421(6) 0.6463(5) 0.32504(14)
C2_18 C 0.7744(9) 0.6193(4) 0.32779(13)
C3_18 C 0.8300(8) 0.6225(5) 0.32766(15)
H3_18 H 0.8516 0.6044 0.3295
C4_18 C 0.8532(6) 0.6527(7) 0.32477(16)
H4_18 H 0.8904 0.6548 0.3247
C5_18 C 0.8209(9) 0.6796(5) 0.32201(16)
H5_18 H 0.8365 0.6998 0.3201
C6_18 C 0.7654(9) 0.6765(4) 0.32215(16)
N1_19 N 0.5958(8) 0.7067(3) 0.31649(12)
C1_19 C 0.5529(6) 0.7283(4) 0.31542(13)
C2_19 C 0.5621(8) 0.7618(4) 0.31565(16)
H2_19 H 0.5334 0.7763 0.3149
C3_19 C 0.6141(9) 0.7737(3) 0.31695(16)
H3_19 H 0.6203 0.7961 0.3171
C4_19 C 0.6570(7) 0.7521(4) 0.31802(15)
H4_19 H 0.6918 0.7601 0.3189
C5_19 C 0.6478(7) 0.7186(4) 0.31779(13)
N1_20 N 0.4189(4) 0.6735(2) 0.30643(11)
C2_20 C 0.4070(5) 0.7054(2) 0.31042(11)
C3_20 C 0.3538(6) 0.7153(2) 0.31160(12)
H3_20 H 0.3458 0.7367 0.3143
C4_20 C 0.3126(5) 0.6933(3) 0.30878(12)
C5_20 C 0.3245(4) 0.6614(2) 0.30479(9)
C6_20 C 0.3777(4) 0.6515(2) 0.30361(7)
C7_20 C 0.3897(4) 0.6196(2) 0.29962(11)
C8_20 C 0.3485(5) 0.5976(2) 0.29680(11)
C9_20 C 0.2953(5) 0.6075(3) 0.29797(13)
H9_20 H 0.2677 0.5928 0.2961
C10_20 C 0.2833(4) 0.6394(3) 0.30197(13)
H10_20 H 0.2477 0.6460 0.3028
F11_20 F 0.4367(4) 0.6100(2) 0.29819(10)
N1_21 N 0.4157(3) 0.51055(16) 0.28553(8)
C2_21 C 0.3602(3) 0.5081(2) 0.28655(9)
C3_21 C 0.3351(2) 0.4782(2) 0.28411(10)
H3_21 H 0.2980 0.4765 0.2848
C4_21 C 0.3656(3) 0.4509(2) 0.28066(10)
C5_21 C 0.4211(2) 0.45336(15) 0.27964(7)
C6_21 C 0.4462(2) 0.48321(15) 0.28207(6)
C7_21 C 0.5017(2) 0.48571(18) 0.28105(8)
C8_21 C 0.5322(2) 0.4584(2) 0.27759(9)
C9_21 C 0.5072(3) 0.42852(19) 0.27516(10)
H9_21 H 0.5276 0.4102 0.2728
C10_21 C 0.4516(3) 0.42602(16) 0.27618(11)
H10_21 H 0.4349 0.4060 0.2745
F11_21 F 0.5257(3) 0.51327(18) 0.28321(8)
N1_22 N 0.68875(18) 0.48501(17) 0.27115(9)
C2_22 C 0.6831(2) 0.45239(17) 0.27503(10)
C3_22 C 0.7282(3) 0.43286(14) 0.27679(11)
H3_22 H 0.7244 0.4110 0.2794
C4_22 C 0.7791(3) 0.44595(14) 0.27466(11)
C5_22 C 0.78481(19) 0.47857(13) 0.27077(8)
C6_22 C 0.73963(18) 0.49810(13) 0.26902(6)
C7_22 C 0.7453(2) 0.53071(13) 0.26513(8)
C8_22 C 0.7962(3) 0.54380(14) 0.26300(9)
C9_22 C 0.8414(2) 0.52428(19) 0.26476(10)
H9_22 H 0.8754 0.5330 0.2633
C10_22 C 0.83569(18) 0.49166(18) 0.26865(11)
H10_22 H 0.8659 0.4786 0.2698
F11_22 F 0.7010(3) 0.54835(16) 0.26325(8)
N1_23 N 0.7758(2) 0.63971(11) 0.25290(8)
C2_23 C 0.8293(2) 0.63076(13) 0.25442(8)
C3_23 C 0.86956(17) 0.65397(16) 0.25271(9)
H3_23 H 0.9054 0.6480 0.2537
C4_23 C 0.85626(14) 0.68614(15) 0.24948(8)
C5_23 C 0.80273(15) 0.69509(11) 0.24796(5)
C6_23 C 0.76249(15) 0.67187(11) 0.24968(5)
C7_23 C 0.70896(14) 0.68082(13) 0.24816(8)
C8_23 C 0.69566(18) 0.71299(14) 0.24493(8)
C9_23 C 0.7359(2) 0.73620(12) 0.24322(8)
H9_23 H 0.7270 0.7577 0.2411
C10_23 C 0.7894(2) 0.72725(11) 0.24474(8)
H10_23 H 0.8163 0.7428 0.2436
F11_23 F 0.6704(2) 0.65714(16) 0.25053(9)
N1_24 N 0.53400(17) 0.71819(17) 0.23959(7)
C2_24 C 0.55812(17) 0.74756(19) 0.24342(8)
C3_24 C 0.5267(2) 0.77496(17) 0.24610(9)
H3_24 H 0.5428 0.7946 0.2487
C4_24 C 0.4712(2) 0.77298(14) 0.24496(9)
C5_24 C 0.44703(17) 0.74361(13) 0.24112(6)
C6_24 C 0.47846(18) 0.71621(13) 0.23844(5)
C7_24 C 0.4543(2) 0.68684(13) 0.23461(8)
C8_24 C 0.3988(3) 0.68487(16) 0.23346(8)
C9_24 C 0.36738(19) 0.71226(18) 0.23615(9)
H9_24 H 0.3302 0.7109 0.2354
C10_24 C 0.39149(17) 0.74164(16) 0.23998(9)
H10_24 H 0.3705 0.7600 0.2418
F11_24 F 0.4855(3) 0.6603(2) 0.23287(9)
N1_25 N 0.3735(2) 0.59157(17) 0.22126(8)
C2_25 C 0.3260(3) 0.60876(16) 0.22334(9)
C3_25 C 0.2769(3) 0.59361(18) 0.22085(10)
H3_25 H 0.2452 0.6051 0.2222
C4_25 C 0.2754(2) 0.56127(18) 0.21629(11)
C5_25 C 0.3229(2) 0.54408(16) 0.21421(7)
C6_25 C 0.3719(2) 0.55923(17) 0.21670(6)
C7_25 C 0.4194(2) 0.5420(2) 0.21462(9)
C8_25 C 0.4179(3) 0.5097(2) 0.21006(9)
C9_25 C 0.3688(4) 0.49455(18) 0.20757(10)
H9_25 H 0.3677 0.4729 0.2045
C10_25 C 0.3213(3) 0.51174(16) 0.20965(10)
H10_25 H 0.2884 0.5016 0.2080
F11_25 F 0.4635(3) 0.55583(18) 0.21701(9)
O1_27 O 0.3457(8) 0.4208(5) 0.27806(17)
C2_27 C 0.2698(9) 0.3782(6) 0.2774(3)
H1I_27 H 0.2826 0.3652 0.2692
C3_27 C 0.295(7) 0.3741(18) 0.2925(10)
H1J_27 H 0.3032 0.3952 0.2965
H1K_27 H 0.3277 0.3616 0.2917
H1L_27 H 0.2705 0.3629 0.2987
C4_27 C 0.2092(9) 0.3808(6) 0.2807(3)
H1M_27 H 0.2037 0.3796 0.2910
H1N_27 H 0.1905 0.3631 0.2761
H1O_27 H 0.1957 0.4012 0.2772
C5_27 C 0.2914(14) 0.4144(7) 0.2799(4)
H1G_27 H 0.2716 0.4287 0.2735
H1H_27 H 0.2820 0.4205 0.2897
O1_28 O 0.8260(6) 0.4294(4) 0.27684(14)
C2_28 C 0.8238(10) 0.3954(6) 0.2807(3)
H15_28 H 0.8039 0.3829 0.2735
H16_28 H 0.8075 0.3923 0.2901
C3_28 C 0.8854(15) 0.3853(7) 0.2808(3)
H17_28 H 0.9051 0.3950 0.2727
C4_28 C 0.8920(11) 0.3464(6) 0.2813(3)
H18_28 H 0.9027 0.3397 0.2908
H19_28 H 0.9189 0.3398 0.2744
H1C_28 H 0.8584 0.3362 0.2789
C5_28 C 0.887(3) 0.4073(11) 0.2943(5)
H1D_28 H 0.8595 0.4239 0.2935
H1E_28 H 0.9213 0.4175 0.2951
H1F_28 H 0.8801 0.3944 0.3028
O1_29 O 0.8927(4) 0.7097(3) 0.24882(10)
C2_29 C 0.9512(7) 0.7015(5) 0.25317(19)
H6_29 H 0.9525 0.6901 0.2623
H7_29 H 0.9688 0.6883 0.2459
C3_29 C 0.9767(6) 0.7350(4) 0.25429(16)
H8_29 H 0.9712 0.7473 0.2453
C4_29 C 0.9620(14) 0.7505(9) 0.2644(4)
H12_29 H 0.9236 0.7523 0.2642
H13_29 H 0.9776 0.7720 0.2640
H14_29 H 0.9730 0.7399 0.2731
C5_29 C 1.0362(8) 0.7296(7) 0.2570(3)
H9_29 H 1.0438 0.7324 0.2671
H10_29 H 1.0567 0.7451 0.2515
H11_29 H 1.0458 0.7078 0.2541
O1_30 O 0.4395(5) 0.7988(3) 0.24886(11)
C2_30 C 0.4667(9) 0.8299(6) 0.2542(2)
H2A_30 H 0.4906 0.8254 0.2622
H2B_30 H 0.4866 0.8405 0.2465
C3_30 C 0.4202(9) 0.8496(5) 0.2588(2)
H3_30 H 0.4015 0.8392 0.2669
C4_30 C 0.3849(18) 0.8576(11) 0.2480(5)
H1_30 H 0.3892 0.8803 0.2455
H4_30 H 0.3489 0.8539 0.2513
H5_30 H 0.3920 0.8444 0.2397
C5_30 C 0.4484(10) 0.8814(6) 0.2637(3)
H5A_30 H 0.4790 0.8760 0.2695
H5B_30 H 0.4238 0.8943 0.2693
H5C_30 H 0.4598 0.8935 0.2554
O1_31 O 0.2225(8) 0.5468(5) 0.21479(19)
C1_31 C 0.1808(16) 0.5645(10) 0.2186(4)
H1A_31 H 0.1757 0.5834 0.2124
H1B_31 H 0.1819 0.5712 0.2286
C2_31 C 0.139(3) 0.537(3) 0.2157(16)
H2_31 H 0.1495 0.5194 0.2221
C3_31 C 0.136(4) 0.522(3) 0.2006(10)
H3A_31 H 0.1135 0.5023 0.2010
H3B_31 H 0.1709 0.5157 0.1974
H3C_31 H 0.1200 0.5369 0.1939
C4_31 C 0.079(2) 0.5428(13) 0.2188(5)
H4A_31 H 0.0707 0.5353 0.2284
H4B_31 H 0.0579 0.5308 0.2119
H4C_31 H 0.0709 0.5656 0.2180
C1_32 C 0.7415(7) 0.6999(6) 0.3203(2)
O1_32 O 0.7771(6) 0.5645(4) 0.33400(16)
N1_32 N 0.6924(9) 0.5855(5) 0.33241(17)
H1_32 H 0.6742 0.6029 0.3306
O2_32 O 0.7531(15) 0.7288(7) 0.3176(3)
C2_32 C 0.7542(15) 0.5897(9) 0.3322(3)
N2_32 N 0.5265(7) 0.5484(4) 0.33795(17)
H2_32 H 0.5221 0.5689 0.3362
N3_32 N 0.6869(10) 0.6978(5) 0.31913(18)
H3_32 H 0.6757 0.6780 0.3193
O3_32 O 0.4848(7) 0.5028(6) 0.3461(2)
N4_32 N 0.4984(9) 0.7130(4) 0.31329(15)
H4_32 H 0.4994 0.6926 0.3110
C4_32 C 0.4205(10) 0.5394(6) 0.3373(3)
O6_32 O 0.4417(9) 0.7563(3) 0.31851(16)
C6_32 C 0.3900(11) 0.5320(7) 0.3490(2)
H6A_32 H 0.4128 0.5245 0.3566
H6B_32 H 0.3648 0.5152 0.3465
H6C_32 H 0.3710 0.5512 0.3521
N7_32 N 0.3606(4) 0.5663(5) 0.29192(15)
H7_32 H 0.3937 0.5647 0.2894
C7_32 C 0.4283(11) 0.5778(7) 0.3361(5)
H7A_32 H 0.4070 0.5884 0.3434
H7B_32 H 0.4171 0.5851 0.3267
H7C_32 H 0.4654 0.5831 0.3376
C8_32 C 0.3330(8) 0.5360(6) 0.2899(2)
O9_32 O 0.2819(4) 0.5358(5) 0.29172(17)
N10_32 N 0.5903(6) 0.4638(3) 0.27652(13)
H10_32 H 0.6013 0.4837 0.2764
C11_32 C 0.6256(7) 0.4417(5) 0.27579(18)
O12_32 O 0.6228(4) 0.4101(2) 0.27830(13)
N13_32 N 0.8017(6) 0.5787(3) 0.25943(15)
H13_32 H 0.7718 0.5888 0.2582
C14_32 C 0.8432(7) 0.5967(3) 0.25785(14)
O15_32 O 0.8895(4) 0.5882(2) 0.25972(12)
N16_32 N 0.6408(3) 0.7178(2) 0.24355(11)
H16_32 H 0.6208 0.7009 0.2424
C17_32 C 0.6164(7) 0.7480(5) 0.24391(14)
O18_32 O 0.6390(4) 0.7744(3) 0.24602(12)
N19_32 N 0.3805(4) 0.6528(2) 0.23010(11)
H19_32 H 0.4052 0.6382 0.2296
C20_32 C 0.3295(5) 0.6415(3) 0.22760(16)
O21_32 O 0.2881(3) 0.6581(3) 0.23018(11)
N22_32 N 0.4660(6) 0.4938(3) 0.20887(13)
H22_32 H 0.4917 0.5045 0.2129
C23_32 C 0.4840(15) 0.4642(4) 0.20271(19)
O24_32 O 0.4477(6) 0.4464(4) 0.19830(17)
O25_32 O 0.5322(6) 0.4586(4) 0.20278(17)
C26_32 C 0.5585(11) 0.4299(4) 0.19502(18)
C27_32 C 0.5359(6) 0.4011(4) 0.2044(2)
H27A_32 H 0.5197 0.3851 0.1982
H27B_32 H 0.5094 0.4094 0.2110
H27C_32 H 0.5646 0.3912 0.2097
C28_32 C 0.5500(10) 0.4245(5) 0.1805(2)
H28A_32 H 0.5122 0.4253 0.1785
H28B_32 H 0.5639 0.4035 0.1779
H28C_32 H 0.5680 0.4411 0.1750
C29_32 C 0.6214(9) 0.4367(6) 0.1996(4)
H29A_32 H 0.6445 0.4226 0.1941
H29B_32 H 0.6259 0.4323 0.2097
H29C_32 H 0.6303 0.4590 0.1977
C30_32 C 0.4139(10) 0.5277(7) 0.3246(4)
H30A_32 H 0.4253 0.5053 0.3244
H30B_32 H 0.4350 0.5400 0.3178
H30C_32 H 0.3767 0.5290 0.3219
C31_32 C 0.4816(8) 0.5323(6) 0.3393(3)
C32_32 C 0.4515(9) 0.7245(9) 0.3143(3)
N1_90 N 0.6094(4) 0.5648(2) 0.33448(11)
C2_90 C 0.6646(4) 0.5596(3) 0.33489(14)
C3_90 C 0.6846(4) 0.5296(4) 0.33941(17)
H3_90 H 0.7215 0.5260 0.3397
C4_90 C 0.6495(6) 0.5048(3) 0.34351(18)
H4_90 H 0.6630 0.4847 0.3465
C5_90 C 0.5944(6) 0.5101(3) 0.34311(18)
H5_90 H 0.5710 0.4935 0.3459
C6_90 C 0.5744(4) 0.5401(3) 0.33859(14)
O1_92 O 0.2679(10) 0.6999(6) 0.3094(2)
C2_92 C 0.255(2) 0.7338(12) 0.3152(5)
H1W_92 H 0.2654 0.7488 0.3076
H1X_92 H 0.2804 0.7374 0.3230
C3_92 C 0.161(3) 0.7187(17) 0.3176(7)
H1S_92 H 0.1648 0.7120 0.3077
H1T_92 H 0.1253 0.7265 0.3192
H1U_92 H 0.1682 0.7005 0.3238
C4_92 C 0.190(2) 0.7825(14) 0.3174(6)
H1P_92 H 0.2169 0.7959 0.3217
H1Q_92 H 0.1552 0.7883 0.3213
H1R_92 H 0.1897 0.7857 0.3072
C5_92 C 0.201(3) 0.7463(13) 0.3208(14)
H1V_92 H 0.2054 0.7458 0.3313
N1_33 N 0.4402(4) 0.2307(3) 0.66532(11)
C2_33 C 0.4103(4) 0.2029(4) 0.66824(12)
C3_33 C 0.4359(8) 0.1741(3) 0.67220(15)
H3_33 H 0.4159 0.1554 0.6741
C4_33 C 0.4916(8) 0.1732(3) 0.67325(14)
H4_33 H 0.5088 0.1539 0.6759
C5_33 C 0.5215(5) 0.2011(4) 0.67033(13)
H5_33 H 0.5588 0.2004 0.6710
C6_33 C 0.4959(4) 0.2298(3) 0.66637(12)
N1_34 N 0.5537(3) 0.3218(3) 0.65712(9)
C2_34 C 0.5920(4) 0.2987(3) 0.66105(11)
C3_34 C 0.6458(3) 0.3075(3) 0.66177(12)
H3_34 H 0.6714 0.2921 0.6644
C4_34 C 0.6614(3) 0.3393(4) 0.65856(12)
H4_34 H 0.6974 0.3451 0.6590
C5_34 C 0.6231(4) 0.3623(3) 0.65463(11)
H5_34 H 0.6335 0.3836 0.6525
C6_34 C 0.5692(4) 0.3536(3) 0.65391(10)
N1_35 N 0.3906(3) 0.37125(15) 0.64093(9)
C2_35 C 0.4374(3) 0.3890(2) 0.64325(11)
C3_35 C 0.4361(3) 0.4230(2) 0.64285(11)
H3_35 H 0.4674 0.4349 0.6444
C4_35 C 0.3881(4) 0.43913(15) 0.64014(11)
H4_35 H 0.3872 0.4618 0.6399
C5_35 C 0.3413(3) 0.4214(2) 0.63782(10)
H5_35 H 0.3092 0.4322 0.6360
C6_35 C 0.3426(3) 0.3874(2) 0.63821(9)
N1_36 N 0.2327(2) 0.31754(13) 0.62931(7)
C2_36 C 0.2123(3) 0.34815(12) 0.63280(8)
C3_36 C 0.1572(3) 0.35319(12) 0.63311(9)
H3_36 H 0.1435 0.3737 0.6354
C4_36 C 0.1224(2) 0.32762(15) 0.62994(9)
C5_36 C 0.14280(17) 0.29701(12) 0.62645(7)
C6_36 C 0.19797(17) 0.29197(11) 0.62614(5)
C7_36 C 0.2184(2) 0.26136(12) 0.62265(7)
C8_36 C 0.1836(3) 0.23579(11) 0.61947(8)
C9_36 C 0.1284(3) 0.24083(14) 0.61979(9)
H9_36 H 0.1052 0.2237 0.6177
C10_36 C 0.10802(19) 0.27144(16) 0.62328(10)
H10_36 H 0.0711 0.2748 0.6235
F11_36 F 0.2718(3) 0.25708(15) 0.62205(8)
N1_37 N 0.2746(3) 0.15582(12) 0.61180(7)
C2_37 C 0.2199(2) 0.14911(17) 0.61179(8)
C3_37 C 0.2019(2) 0.11755(19) 0.60908(9)
H3_37 H 0.1653 0.1131 0.6091
C4_37 C 0.2386(2) 0.09271(15) 0.60638(9)
C5_37 C 0.2933(2) 0.09942(11) 0.60639(6)
C6_37 C 0.3113(2) 0.13097(11) 0.60910(5)
C7_37 C 0.3660(2) 0.13768(15) 0.60911(8)
C8_37 C 0.4027(2) 0.11284(19) 0.60640(9)
C9_37 C 0.3847(3) 0.08129(17) 0.60369(9)
H9_37 H 0.4092 0.0647 0.6019
C10_37 C 0.3300(3) 0.07458(12) 0.60368(9)
H10_37 H 0.3179 0.0535 0.6019
F11_37 F 0.3827(3) 0.16812(17) 0.61207(9)
N1_38 N 0.5511(2) 0.15298(16) 0.60325(8)
C2_38 C 0.5508(3) 0.12054(16) 0.60770(8)
C3_38 C 0.5985(4) 0.10524(14) 0.61152(10)
H3_38 H 0.5982 0.0835 0.6145
C4_38 C 0.6466(3) 0.12237(17) 0.61091(10)
C5_38 C 0.6470(2) 0.15481(16) 0.60647(7)
C6_38 C 0.5993(2) 0.17012(13) 0.60264(6)
C7_38 C 0.5996(3) 0.20255(14) 0.59820(8)
C8_38 C 0.6478(3) 0.21969(16) 0.59758(9)
C9_38 C 0.6955(3) 0.2044(2) 0.60141(10)
H9_38 H 0.7277 0.2158 0.6010
C10_38 C 0.6951(2) 0.1719(2) 0.60585(11)
H10_38 H 0.7271 0.1617 0.6084
F11_38 F 0.5553(3) 0.21667(18) 0.59474(8)
N1_39 N 0.6062(2) 0.31230(11) 0.58570(7)
C2_39 C 0.6596(2) 0.30855(14) 0.58970(8)
C3_39 C 0.69442(19) 0.33505(18) 0.58908(9)
H3_39 H 0.7302 0.3325 0.5918
C4_39 C 0.67580(18) 0.36531(16) 0.58446(9)
C5_39 C 0.62238(18) 0.36906(12) 0.58046(6)
C6_39 C 0.58757(17) 0.34256(11) 0.58108(5)
C7_39 C 0.53414(18) 0.34631(16) 0.57707(8)
C8_39 C 0.5155(2) 0.37657(18) 0.57245(8)
C9_39 C 0.5503(3) 0.40308(15) 0.57183(8)
H9_39 H 0.5379 0.4233 0.5687
C10_39 C 0.6038(3) 0.39932(12) 0.57584(8)
H10_39 H 0.6271 0.4171 0.5754
F11_39 F 0.5023(3) 0.31945(18) 0.57795(9)
N1_40 N 0.35685(19) 0.36594(15) 0.56190(8)
C2_40 C 0.3717(2) 0.39795(17) 0.56490(8)
C3_40 C 0.3327(3) 0.42206(14) 0.56621(9)
H3_40 H 0.3427 0.4435 0.5682
C4_40 C 0.2788(3) 0.41415(13) 0.56451(9)
C5_40 C 0.26395(19) 0.38213(13) 0.56151(6)
C6_40 C 0.30295(19) 0.35803(12) 0.56020(5)
C7_40 C 0.2881(3) 0.32601(13) 0.55720(8)
C8_40 C 0.2342(3) 0.31810(16) 0.55550(8)
C9_40 C 0.1952(2) 0.3422(2) 0.55680(9)
H9_40 H 0.1591 0.3369 0.5557
C10_40 C 0.21005(19) 0.37422(18) 0.55981(9)
H10_40 H 0.1840 0.3903 0.5607
F11_40 F 0.3277(3) 0.30283(17) 0.55610(8)
N1_41 N 0.2320(3) 0.22244(16) 0.54431(9)
C2_41 C 0.1812(3) 0.23592(15) 0.54598(10)
C3_41 C 0.1359(3) 0.21668(18) 0.54389(11)
H3_41 H 0.1018 0.2257 0.5450
C4_41 C 0.1414(2) 0.18397(18) 0.54014(11)
C5_41 C 0.1922(3) 0.17050(14) 0.53847(8)
C6_41 C 0.2375(2) 0.18973(16) 0.54056(7)
C7_41 C 0.2884(3) 0.1763(2) 0.53889(10)
C8_41 C 0.2939(4) 0.1435(2) 0.53514(11)
C9_41 C 0.2486(4) 0.12431(18) 0.53306(12)
H9_41 H 0.2523 0.1024 0.5305
C10_41 C 0.1977(4) 0.13779(15) 0.53472(11)
H10_41 H 0.1674 0.1249 0.5333
F11_41 F 0.3327(4) 0.1954(2) 0.54132(10)
O1_51 O 0.0665(5) 0.3310(3) 0.62966(11)
C2_51 C 0.0441(7) 0.3642(5) 0.63415(19)
H2A_51 H 0.0524 0.3811 0.6271
H2B_51 H 0.0569 0.3709 0.6436
C3_51 C -0.0169(8) 0.3555(5) 0.6343(2)
H3_51 H -0.0269 0.3482 0.6246
C4_51 C -0.0324(10) 0.3325(6) 0.6438(2)
H4A_51 H -0.0639 0.3216 0.6402
H4B_51 H -0.0404 0.3425 0.6529
H4C_51 H -0.0041 0.3168 0.6450
C5_51 C -0.0430(9) 0.3889(5) 0.6369(2)
H5A_51 H -0.0393 0.4021 0.6284
H5B_51 H -0.0258 0.3995 0.6449
H5C_51 H -0.0805 0.3860 0.6390
O1_52 O 0.2254(4) 0.0618(3) 0.60336(10)
C2_52 C 0.1652(6) 0.0542(4) 0.60227(16)
H2A_52 H 0.1468 0.0598 0.6111
H2B_52 H 0.1489 0.0660 0.5943
C3_52 C 0.1637(6) 0.0172(4) 0.59962(17)
H3_52 H 0.1836 0.0120 0.5908
C4_52 C 0.1854(9) -0.0012(5) 0.6116(2)
H4A_52 H 0.1771 -0.0240 0.6104
H4B_52 H 0.1699 0.0065 0.6205
H4C_52 H 0.2237 0.0016 0.6119
C5_52 C 0.1034(7) 0.0096(6) 0.5974(2)
H5A_52 H 0.0873 0.0263 0.5916
H5B_52 H 0.0858 0.0087 0.6066
H5C_52 H 0.0997 -0.0111 0.5926
O1_53 O 0.6957(6) 0.1081(4) 0.61457(14)
C2_53 C 0.6962(9) 0.0759(6) 0.6207(2)
H2A_53 H 0.6791 0.0610 0.6140
H2B_53 H 0.6748 0.0761 0.6295
C3_53 C 0.7514(13) 0.0629(8) 0.6243(4)
H3_53 H 0.7729 0.0639 0.6155
C4_53 C 0.7625(14) 0.0294(8) 0.6315(3)
H4A_53 H 0.7475 0.0123 0.6257
H4B_53 H 0.7465 0.0289 0.6409
H4C_53 H 0.8006 0.0262 0.6324
C5_53 C 0.7769(16) 0.0858(9) 0.6351(4)
H5A_53 H 0.7970 0.0734 0.6420
H5B_53 H 0.7494 0.0980 0.6400
H5C_53 H 0.8005 0.1006 0.6301
O1_54 O 0.7071(4) 0.3922(3) 0.58521(11)
C2_54 C 0.7592(8) 0.3908(4) 0.59326(19)
H2A_54 H 0.7852 0.3771 0.5884
H2B_54 H 0.7543 0.3830 0.6031
C3_54 C 0.7763(9) 0.4284(5) 0.5929(2)
H3_54 H 0.7782 0.4372 0.5831
C4_54 C 0.8320(13) 0.4251(10) 0.6001(4)
C5_54 C 0.7372(11) 0.4473(7) 0.6027(3)
H5A_54 H 0.7407 0.4703 0.6009
H5B_54 H 0.7454 0.4429 0.6126
H5C_54 H 0.7011 0.4406 0.6006
O1_55 O 0.2409(4) 0.4366(3) 0.56618(10)
C2_55 C 0.2512(6) 0.4692(4) 0.57020(15)
H2A_55 H 0.2664 0.4812 0.5622
H2B_55 H 0.2764 0.4699 0.5782
C3_55 C 0.1970(8) 0.4841(6) 0.5747(2)
H3_55 H 0.2062 0.5067 0.5771
C4_55 C 0.1761(7) 0.4744(4) 0.58557(17)
H4A_55 H 0.1395 0.4818 0.5859
H4B_55 H 0.1952 0.4826 0.5938
H4C_55 H 0.1767 0.4509 0.5857
C5_55 C 0.1608(8) 0.4874(5) 0.56157(18)
H5A_55 H 0.1823 0.4874 0.5530
H5B_55 H 0.1412 0.5076 0.5622
H5C_55 H 0.1361 0.4695 0.5613
O1_56 O 0.0965(4) 0.1616(3) 0.53980(10)
C2_56 C 0.0437(8) 0.1746(5) 0.5434(2)
H2A_56 H 0.0307 0.1879 0.5355
H2B_56 H 0.0465 0.1883 0.5519
C3_56 C 0.0044(13) 0.1475(7) 0.5463(3)
H3_56 H 0.0219 0.1319 0.5528
C4_56 C -0.0374(12) 0.1600(7) 0.5532(3)
H4A_56 H -0.0565 0.1745 0.5469
H4B_56 H -0.0251 0.1719 0.5616
H4C_56 H -0.0608 0.1427 0.5563
C5_56 C -0.0038(11) 0.1306(7) 0.5320(3)
H5A_56 H -0.0165 0.1461 0.5250
H5B_56 H -0.0297 0.1135 0.5331
H5C_56 H 0.0297 0.1215 0.5288
C1_64 C 0.2595(9) 0.2023(7) 0.6622(5)
C5_64 C 0.3091(10) 0.1839(6) 0.6672(2)
O6_64 O 0.3265(6) 0.1574(4) 0.67302(17)
N7_64 N 0.3520(6) 0.2084(4) 0.66736(19)
H7_64 H 0.3419 0.2284 0.6668
N8_64 N 0.5221(5) 0.2602(3) 0.66312(11)
H8_64 H 0.5016 0.2756 0.6601
C9_64 C 0.5749(8) 0.2677(6) 0.66422(19)
O10_64 O 0.6100(5) 0.2455(4) 0.66767(15)
C11_64 C 0.5294(5) 0.3791(6) 0.64960(14)
O12_64 O 0.5452(4) 0.4086(3) 0.64857(12)
N13_64 N 0.4819(4) 0.3679(3) 0.64744(15)
H13_64 H 0.4762 0.3473 0.6485
N14_64 N 0.2984(5) 0.3672(3) 0.63585(12)
H14_64 H 0.3064 0.3472 0.6340
C15_64 C 0.2488(7) 0.3733(4) 0.63597(14)
O16_64 O 0.2319(4) 0.4015(3) 0.63831(10)
N17_64 N 0.2114(5) 0.2067(3) 0.61589(13)
H17_64 H 0.2456 0.2073 0.6146
C18_64 C 0.1822(5) 0.1748(3) 0.61436(15)
O19_64 O 0.1370(4) 0.1706(2) 0.61613(13)
N20_64 N 0.4570(6) 0.1223(3) 0.60611(12)
H20_64 H 0.4636 0.1422 0.6039
C21_64 C 0.5002(5) 0.1028(4) 0.60902(16)
O22_64 O 0.5000(4) 0.0741(3) 0.61091(12)
N23_64 N 0.6417(4) 0.2529(3) 0.59429(14)
H23_64 H 0.6088 0.2585 0.5929
C24_64 C 0.6750(9) 0.2768(5) 0.5930(2)
O25_64 O 0.7260(3) 0.2723(2) 0.59758(12)
N26_64 N 0.4584(5) 0.3773(3) 0.56883(10)
H26_64 H 0.4435 0.3588 0.5669
C27_64 C 0.4268(7) 0.4038(5) 0.56815(16)
O28_64 O 0.4457(5) 0.4303(4) 0.56825(12)
N29_64 N 0.2268(4) 0.2853(3) 0.55154(12)
H29_64 H 0.2551 0.2739 0.5499
C30_64 C 0.1742(7) 0.2687(4) 0.54995(15)
O31_64 O 0.1315(6) 0.2843(3) 0.55113(12)
N32_64 N 0.3489(6) 0.1315(3) 0.53506(15)
H32_64 H 0.3723 0.1429 0.5396
O34_64 O 0.3381(6) 0.0817(4) 0.52393(17)
O35_64 O 0.4188(5) 0.0999(3) 0.53154(13)
C36_64 C 0.4294(7) 0.0453(8) 0.5330(4)
H36A_64 H 0.4035 0.0353 0.5267
H36B_64 H 0.4127 0.0507 0.5420
H36C_64 H 0.4585 0.0305 0.5346
C37_64 C 0.3661(10) 0.1054(6) 0.52881(19)
C38_64 C 0.4484(9) 0.0730(5) 0.5267(2)
C39_64 C 0.5088(8) 0.0772(6) 0.5329(3)
H39A_64 H 0.5297 0.0583 0.5305
H39B_64 H 0.5075 0.0794 0.5433
H39C_64 H 0.5251 0.0963 0.5288
C40_64 C 0.4532(8) 0.0708(5) 0.5108(3)
H40A_64 H 0.4182 0.0725 0.5065
H40B_64 H 0.4689 0.0501 0.5083
H40C_64 H 0.4756 0.0881 0.5074
C41_64 C 0.237(2) 0.1977(16) 0.6772(5)
C42_64 C 0.247(3) 0.2376(10) 0.6593(7)
N1_42 N 0.4510(4) 0.4211(3) 0.68272(10)
C2_42 C 0.4225(4) 0.4487(3) 0.67841(13)
C3_42 C 0.4498(7) 0.4770(3) 0.67455(14)
H3_42 H 0.4308 0.4954 0.6717
C4_42 C 0.5056(7) 0.4777(3) 0.67501(14)
H4_42 H 0.5239 0.4966 0.6724
C5_42 C 0.5340(4) 0.4502(4) 0.67932(13)
H5_42 H 0.5713 0.4507 0.6796
C6_42 C 0.5067(4) 0.4219(3) 0.68318(10)
N1_43 N 0.5579(3) 0.3282(3) 0.69544(11)
C2_43 C 0.5971(4) 0.3517(3) 0.69308(11)
C3_43 C 0.6511(3) 0.3435(3) 0.69417(12)
H3_43 H 0.6773 0.3592 0.6926
C4_43 C 0.6658(3) 0.3117(3) 0.69760(13)
H4_43 H 0.7020 0.3061 0.6983
C5_43 C 0.6266(5) 0.2881(3) 0.69996(13)
H5_43 H 0.6365 0.2668 0.7023
C6_43 C 0.5726(4) 0.2964(3) 0.69888(12)
N1_44 N 0.3901(4) 0.28548(16) 0.70532(9)
C2_44 C 0.3408(3) 0.2699(2) 0.70676(9)
C3_44 C 0.3382(3) 0.2360(2) 0.70678(11)
H3_44 H 0.3052 0.2256 0.7077
C4_44 C 0.3848(4) 0.21763(16) 0.70535(12)
H4_44 H 0.3830 0.1949 0.7054
C5_44 C 0.4341(4) 0.2332(2) 0.70390(11)
H5_44 H 0.4653 0.2209 0.7029
C6_44 C 0.4368(3) 0.2671(2) 0.70388(9)
N1_45 N 0.22999(19) 0.33918(15) 0.71379(8)
C2_45 C 0.2080(3) 0.30884(14) 0.71055(9)
C3_45 C 0.1526(3) 0.30487(13) 0.71029(10)
H3_45 H 0.1378 0.2846 0.7081
C4_45 C 0.1192(2) 0.33123(15) 0.71327(9)
C5_45 C 0.14119(17) 0.36156(13) 0.71651(6)
C6_45 C 0.19660(17) 0.36554(13) 0.71677(5)
C7_45 C 0.2186(2) 0.39587(14) 0.72001(8)
C8_45 C 0.1852(3) 0.42223(13) 0.72299(9)
C9_45 C 0.1298(3) 0.41826(14) 0.72272(10)
H9_45 H 0.1075 0.4359 0.7247
C10_45 C 0.1078(2) 0.38792(16) 0.71948(9)
H10_45 H 0.0707 0.3853 0.7193
F11_45 F 0.2692(3) 0.40057(17) 0.72003(9)
N1_46 N 0.2773(2) 0.50104(12) 0.73229(8)
C2_46 C 0.2229(2) 0.50847(16) 0.73160(9)
C3_46 C 0.20548(19) 0.54020(18) 0.73419(10)
H3_46 H 0.1691 0.5452 0.7337
C4_46 C 0.2425(2) 0.56451(14) 0.73747(10)
C5_46 C 0.2969(2) 0.55709(11) 0.73816(7)
C6_46 C 0.3143(2) 0.52535(11) 0.73557(5)
C7_46 C 0.3687(2) 0.51793(14) 0.73627(8)
C8_46 C 0.40566(19) 0.54224(18) 0.73955(9)
C9_46 C 0.3883(2) 0.57397(16) 0.74213(10)
H9_46 H 0.4130 0.5902 0.7443
C10_46 C 0.3339(2) 0.58140(12) 0.74144(10)
H10_46 H 0.3223 0.6026 0.7432
F11_46 F 0.3841(3) 0.48744(18) 0.73365(9)
N1_47 N 0.55126(19) 0.50067(16) 0.74626(7)
C2_47 C 0.5534(3) 0.53326(16) 0.74206(8)
C3_47 C 0.6028(3) 0.54870(14) 0.74049(9)
H3_47 H 0.6043 0.5705 0.7377
C4_47 C 0.6500(3) 0.53156(16) 0.74312(9)
C5_47 C 0.64779(19) 0.49898(15) 0.74731(6)
C6_47 C 0.59844(17) 0.48354(13) 0.74888(5)
C7_47 C 0.5963(2) 0.45095(14) 0.75307(8)
C8_47 C 0.6434(3) 0.43381(16) 0.75570(9)
C9_47 C 0.6928(2) 0.4493(2) 0.75413(9)
H9_47 H 0.7243 0.4378 0.7559
C10_47 C 0.69496(18) 0.4818(2) 0.74993(9)
H10_47 H 0.7280 0.4922 0.7489
F11_47 F 0.5474(3) 0.43830(18) 0.75523(9)
N1_48 N 0.5927(2) 0.34204(13) 0.76799(7)
C2_48 C 0.6480(2) 0.34495(16) 0.76649(8)
C3_48 C 0.68092(18) 0.31810(18) 0.76898(10)
H3_48 H 0.7179 0.3201 0.7680
C4_48 C 0.65850(17) 0.28834(16) 0.77296(9)
C5_48 C 0.60318(18) 0.28542(13) 0.77445(6)
C6_48 C 0.57029(17) 0.31228(13) 0.77197(5)
C7_48 C 0.51497(17) 0.30937(16) 0.77346(8)
C8_48 C 0.49255(19) 0.27960(18) 0.77744(9)
C9_48 C 0.5254(2) 0.25275(16) 0.77993(8)
H9_48 H 0.5104 0.2328 0.7826
C10_48 C 0.5808(2) 0.25566(13) 0.77843(8)
H10_48 H 0.6028 0.2377 0.7801
F11_48 F 0.4848(3) 0.33543(16) 0.77007(9)
N1_49 N 0.33262(19) 0.29226(15) 0.78209(8)
C2_49 C 0.3487(2) 0.26006(17) 0.78010(9)
C3_49 C 0.3106(3) 0.23535(14) 0.77930(10)
H3_49 H 0.3213 0.2138 0.7780
C4_49 C 0.2563(3) 0.24283(12) 0.78049(9)
C5_49 C 0.2402(2) 0.27503(12) 0.78249(6)
C6_49 C 0.27837(19) 0.29975(12) 0.78329(6)
C7_49 C 0.2623(2) 0.33195(12) 0.78528(8)
C8_49 C 0.2080(2) 0.33944(14) 0.78648(9)
C9_49 C 0.1699(2) 0.31472(17) 0.78568(10)
H9_49 H 0.1336 0.3197 0.7865
C10_49 C 0.18597(19) 0.28252(16) 0.78368(9)
H10_49 H 0.1604 0.2660 0.7831
F11_49 F 0.2975(3) 0.3543(2) 0.78651(10)
N1_50 N 0.2045(3) 0.43470(16) 0.79792(9)
C2_50 C 0.1531(4) 0.42186(19) 0.79633(10)
C3_50 C 0.1085(3) 0.4414(3) 0.79891(13)
H3_50 H 0.0742 0.4328 0.7978
C4_50 C 0.1152(3) 0.4738(2) 0.80307(13)
C5_50 C 0.1665(3) 0.48661(17) 0.80465(9)
C6_50 C 0.2112(3) 0.46707(15) 0.80208(7)
C7_50 C 0.2625(3) 0.4799(2) 0.80366(11)
C8_50 C 0.2692(4) 0.5123(2) 0.80782(12)
C9_50 C 0.2246(5) 0.53182(18) 0.81040(12)
H9_50 H 0.2291 0.5535 0.8132
C10_50 C 0.1732(5) 0.51899(18) 0.80881(13)
H10_50 H 0.1434 0.5321 0.8105
F11_50 F 0.3059(5) 0.4609(2) 0.80074(12)
O1_57 O 0.0656(5) 0.3268(3) 0.71380(12)
C2_57 C 0.0425(11) 0.2969(8) 0.7094(3)
H71_57 H 0.0555 0.2790 0.7152
H72_57 H 0.0507 0.2925 0.6993
C3_57 C -0.0196(10) 0.3019(7) 0.7116(3)
H70_57 H -0.0260 0.3154 0.7201
C4_57 C -0.0478(16) 0.2692(9) 0.7132(4)
H6U_57 H -0.0521 0.2593 0.7039
H6V_57 H -0.0824 0.2725 0.7175
H6W_57 H -0.0267 0.2551 0.7192
C5_57 C -0.023(2) 0.3231(13) 0.6979(5)
H6X_57 H -0.0051 0.3124 0.6901
H6Y_57 H -0.0071 0.3439 0.6997
H6Z_57 H -0.0605 0.3261 0.6954
O1_58 O 0.2286(5) 0.5968(3) 0.73929(12)
C2_58 C 0.1687(9) 0.6033(5) 0.7380(2)
H73_58 H 0.1492 0.5926 0.7457
H74_58 H 0.1551 0.5955 0.7288
C3_58 C 0.1631(9) 0.6406(6) 0.7391(3)
H75_58 H 0.1683 0.6459 0.7493
C4_58 C 0.2058(13) 0.6621(8) 0.7305(3)
H79_58 H 0.2410 0.6581 0.7343
H7D_58 H 0.1970 0.6848 0.7315
H7E_58 H 0.2050 0.6562 0.7204
C5_58 C 0.1024(9) 0.6488(7) 0.7356(3)
H76_58 H 0.0998 0.6584 0.7262
H77_58 H 0.0888 0.6638 0.7427
H78_58 H 0.0816 0.6290 0.7358
O1_59 O 0.7021(5) 0.5445(3) 0.74124(12)
C2_59 C 0.7011(8) 0.5762(5) 0.7340(2)
H7M_59 H 0.6804 0.5919 0.7396
H7N_59 H 0.6856 0.5744 0.7245
C3_59 C 0.7589(9) 0.5866(6) 0.7331(3)
H7L_59 H 0.7779 0.5832 0.7423
C4_59 C 0.7831(16) 0.5711(10) 0.7220(4)
H7F_59 H 0.7855 0.5482 0.7240
H7G_59 H 0.8185 0.5799 0.7206
H7H_59 H 0.7625 0.5744 0.7133
C5_59 C 0.7617(16) 0.6227(7) 0.7281(4)
H7I_59 H 0.7567 0.6237 0.7178
H7J_59 H 0.7961 0.6317 0.7305
H7K_59 H 0.7340 0.6351 0.7328
O1_60 O 0.6886(6) 0.2601(4) 0.77504(13)
C2_60 C 0.7468(9) 0.2591(5) 0.7725(2)
H7O_60 H 0.7543 0.2692 0.7632
H7P_60 H 0.7646 0.2719 0.7799
C3_60 C 0.7681(11) 0.2277(7) 0.7725(3)
H7Q_60 H 0.7667 0.2163 0.7818
C4_60 C 0.8214(15) 0.2299(10) 0.7659(4)
H7U_60 H 0.8255 0.2508 0.7613
H7V_60 H 0.8252 0.2130 0.7588
H7W_60 H 0.8485 0.2273 0.7732
C5_60 C 0.7437(12) 0.2094(7) 0.7598(3)
H7R_60 H 0.7136 0.1968 0.7631
H7S_60 H 0.7702 0.1951 0.7558
H7T_60 H 0.7321 0.2248 0.7527
O1_61 O 0.2155(4) 0.2214(3) 0.77832(10)
C2_61 C 0.2322(6) 0.1848(4) 0.77580(15)
H84_61 H 0.2474 0.1758 0.7846
H85_61 H 0.2591 0.1835 0.7682
C3_61 C 0.1813(6) 0.1649(4) 0.77132(15)
H83_61 H 0.1914 0.1419 0.7701
C4_61 C 0.1375(8) 0.1673(5) 0.7832(2)
H7X_61 H 0.1541 0.1716 0.7923
H7Y_61 H 0.1179 0.1472 0.7836
H7Z_61 H 0.1133 0.1848 0.7809
C5_61 C 0.1634(11) 0.1785(7) 0.7565(2)
H80_61 H 0.1565 0.2015 0.7574
H81_61 H 0.1312 0.1676 0.7535
H82_61 H 0.1912 0.1750 0.7495
O1_62 O 0.0728(6) 0.4939(4) 0.80538(13)
C2_62 C 0.0168(9) 0.4772(6) 0.8032(3)
H2A_62 H 0.0112 0.4650 0.7944
H2B_62 H -0.0002 0.4677 0.8117
C3_62 C 0.0179(18) 0.5183(9) 0.8020(13)
C4_62 C -0.020(2) 0.5546(9) 0.7977(6)
C5_62 C -0.0402(16) 0.4972(9) 0.8026(4)
C1_63 C 0.2738(8) 0.4563(4) 0.67768(18)
C3_63 C 0.2850(17) 0.4702(10) 0.6927(3)
H6R_63 H 0.2863 0.4528 0.6996
H6S_63 H 0.2569 0.4852 0.6953
H6T_63 H 0.3188 0.4815 0.6927
C4_63 C 0.2659(8) 0.4168(6) 0.6773(3)
H6L_63 H 0.2908 0.4067 0.6838
H6M_63 H 0.2723 0.4089 0.6677
H6N_63 H 0.2299 0.4114 0.6801
C5_63 C 0.3282(8) 0.4677(5) 0.6760(2)
O6_63 O 0.3399(6) 0.4919(4) 0.67126(18)
N7_63 N 0.3652(6) 0.4443(4) 0.67875(17)
H7_63 H 0.3534 0.4252 0.6809
N8_63 N 0.5295(5) 0.3934(3) 0.68702(13)
H8_63 H 0.5070 0.3781 0.6891
C9_63 C 0.5825(6) 0.3843(7) 0.6882(2)
O10_63 O 0.6194(5) 0.4059(3) 0.68509(14)
C11_63 C 0.5310(6) 0.2750(4) 0.70240(17)
O12_63 O 0.5478(4) 0.2485(3) 0.70266(10)
N13_63 N 0.4809(5) 0.2852(3) 0.70194(11)
H13_63 H 0.4760 0.3057 0.7002
N14_63 N 0.3025(5) 0.2886(3) 0.70833(11)
H14_63 H 0.3117 0.3085 0.7100
C15_63 C 0.2465(6) 0.2837(4) 0.70790(17)
O16_63 O 0.2280(4) 0.2553(2) 0.70592(12)
N17_63 N 0.2080(4) 0.4520(3) 0.72575(13)
H17_63 H 0.2425 0.4516 0.7258
C18_63 C 0.1874(5) 0.4819(3) 0.72839(15)
O19_63 O 0.1388(4) 0.4854(3) 0.72663(15)
N20_63 N 0.4585(4) 0.5307(3) 0.74107(12)
H20_63 H 0.4628 0.5102 0.7428
C21_63 C 0.5014(5) 0.5486(4) 0.74005(16)
O22_63 O 0.5044(4) 0.5810(3) 0.73763(12)
N23_63 N 0.6354(3) 0.4021(3) 0.75973(10)
H23_63 H 0.6020 0.3972 0.7607
C24_63 C 0.6676(5) 0.3773(4) 0.76245(16)
O25_63 O 0.7157(4) 0.3783(2) 0.76024(13)
N26_63 N 0.4359(4) 0.2815(3) 0.77820(12)
H26_63 H 0.4206 0.3004 0.7778
C27_63 C 0.4052(5) 0.2544(4) 0.77962(14)
O28_63 O 0.4203(4) 0.2235(2) 0.77865(12)
N29_63 N 0.1962(4) 0.3725(2) 0.78960(12)
H29_63 H 0.2238 0.3851 0.7901
C30_63 C 0.1467(9) 0.3884(4) 0.79207(15)
O31_63 O 0.1031(6) 0.3747(3) 0.79083(13)
N32_63 N 0.3272(8) 0.5224(3) 0.80768(15)
H32_63 H 0.3513 0.5094 0.8043
O34_63 O 0.3126(7) 0.5746(5) 0.8167(2)
O35_63 O 0.3965(13) 0.5506(3) 0.81383(17)
C36_63 C 0.4193(10) 0.5837(5) 0.8196(3)
C37_63 C 0.4807(9) 0.5653(10) 0.8180(3)
H37A_63 H 0.4765 0.5443 0.8135
H37B_63 H 0.4962 0.5625 0.8274
H37C_63 H 0.5039 0.5787 0.8122
C38_63 C 0.4237(17) 0.6138(8) 0.8102(4)
H38A_63 H 0.4407 0.6081 0.8012
H38B_63 H 0.4448 0.6300 0.8151
H38C_63 H 0.3885 0.6223 0.8083
C40_63 C 0.4089(15) 0.5848(6) 0.8367(3)
H40A_63 H 0.4273 0.6033 0.8408
H40B_63 H 0.4221 0.5651 0.8411
H40C_63 H 0.3711 0.5868 0.8386
C41_63 C 0.2386(8) 0.4717(5) 0.6674(3)
H6O_63 H 0.2026 0.4638 0.6687
H6P_63 H 0.2503 0.4666 0.6578
H6Q_63 H 0.2394 0.4949 0.6688
C42_63 C 0.3424(9) 0.5547(6) 0.8134(4)
N1_65 N 0.4019(2) 0.75070(14) 0.47549(8)
C2_65 C 0.3520(3) 0.73600(15) 0.47387(9)
C3_65 C 0.3055(2) 0.75442(19) 0.47542(9)
H3_65 H 0.2721 0.7446 0.4743
C4_65 C 0.3089(2) 0.78755(19) 0.47859(9)
C5_65 C 0.3588(2) 0.80226(14) 0.48021(6)
C6_65 C 0.4053(2) 0.78383(14) 0.47866(6)
C7_65 C 0.4553(2) 0.79854(17) 0.48027(9)
C8_65 C 0.4587(3) 0.83167(18) 0.48344(9)
C9_65 C 0.4122(4) 0.85009(15) 0.48499(9)
H9_65 H 0.4145 0.8723 0.4871
C10_65 C 0.3622(3) 0.83539(14) 0.48338(9)
H10_65 H 0.3311 0.8477 0.4844
F11_65 F 0.4968(3) 0.7809(2) 0.47857(9)
N1_66 N 0.53879(19) 0.61555(15) 0.45475(7)
C2_66 C 0.5567(2) 0.58501(17) 0.45031(8)
C3_66 C 0.5204(3) 0.55959(14) 0.44846(9)
H3_66 H 0.5324 0.5392 0.4455
C4_66 C 0.4661(3) 0.56473(13) 0.45104(9)
C5_66 C 0.4481(2) 0.59527(12) 0.45548(6)
C6_66 C 0.48447(19) 0.62069(12) 0.45733(5)
C7_66 C 0.4665(2) 0.65123(12) 0.46177(8)
C8_66 C 0.4122(3) 0.65637(15) 0.46436(9)
C9_66 C 0.3758(2) 0.63095(18) 0.46250(9)
H9_66 H 0.3395 0.6344 0.4642
C10_66 C 0.39379(19) 0.60041(16) 0.45806(9)
H10_66 H 0.3695 0.5834 0.4568
F11_66 F 0.5010(3) 0.67346(19) 0.46351(8)
N1_67 N 0.7808(2) 0.68188(12) 0.43249(7)
C2_67 C 0.8337(3) 0.68853(14) 0.42876(8)
C3_67 C 0.8718(2) 0.66370(17) 0.42898(9)
H3_67 H 0.9072 0.6681 0.4265
C4_67 C 0.85690(18) 0.63222(16) 0.43294(8)
C5_67 C 0.80398(18) 0.62557(12) 0.43668(6)
C6_67 C 0.76592(18) 0.65040(11) 0.43646(5)
C7_67 C 0.71299(18) 0.64375(15) 0.44019(8)
C8_67 C 0.6981(2) 0.61227(17) 0.44415(8)
C9_67 C 0.7362(3) 0.58744(14) 0.44438(8)
H9_67 H 0.7262 0.5664 0.4470
C10_67 C 0.7891(2) 0.59409(12) 0.44064(8)
H10_67 H 0.8146 0.5775 0.4408
F11_67 F 0.6781(3) 0.66895(16) 0.43950(8)
N1_68 N 0.70241(18) 0.84033(16) 0.41734(9)
C2_68 C 0.6979(2) 0.87342(16) 0.41419(10)
C3_68 C 0.7438(3) 0.89217(13) 0.41215(10)
H3_68 H 0.7408 0.9143 0.4100
C4_68 C 0.7942(3) 0.87784(13) 0.41326(10)
C5_68 C 0.79873(19) 0.84475(13) 0.41641(7)
C6_68 C 0.75283(19) 0.82599(12) 0.41845(6)
C7_68 C 0.7574(3) 0.79290(13) 0.42160(9)
C8_68 C 0.8078(3) 0.77857(13) 0.42270(9)
C9_68 C 0.8537(2) 0.79732(17) 0.42066(11)
H9_68 H 0.8874 0.7877 0.4214
C10_68 C 0.84914(18) 0.83041(17) 0.41751(11)
H10_68 H 0.8799 0.8430 0.4161
F11_68 F 0.7144(3) 0.7747(2) 0.42326(10)
N1_69 N 0.4253(3) 0.82572(14) 0.40802(8)
C2_69 C 0.3702(2) 0.83096(19) 0.40782(9)
C3_69 C 0.3498(2) 0.8621(2) 0.41016(11)
H3_69 H 0.3130 0.8656 0.4100
C4_69 C 0.3846(3) 0.88807(17) 0.41271(11)
C5_69 C 0.4397(2) 0.88283(13) 0.41291(7)
C6_69 C 0.4601(2) 0.85166(13) 0.41056(6)
C7_69 C 0.5152(2) 0.84641(17) 0.41076(10)
C8_69 C 0.5500(2) 0.8723(2) 0.41331(11)
C9_69 C 0.5296(3) 0.9035(2) 0.41565(11)
H9_69 H 0.5529 0.9209 0.4174
C10_69 C 0.4745(3) 0.90876(14) 0.41545(11)
H10_69 H 0.4609 0.9296 0.4170
F11_69 F 0.5354(3) 0.8172(2) 0.40964(10)
N1_70 N 0.3967(3) 0.66251(18) 0.38950(8)
C2_70 C 0.3788(4) 0.63118(17) 0.38631(10)
C3_70 C 0.3245(4) 0.62367(17) 0.38752(11)
H3_70 H 0.3125 0.6027 0.3854
C4_70 C 0.2883(3) 0.6475(2) 0.39192(11)
C5_70 C 0.3063(2) 0.67882(17) 0.39510(7)
C6_70 C 0.3605(2) 0.68633(15) 0.39389(6)
C7_70 C 0.3785(3) 0.71767(17) 0.39708(9)
C8_70 C 0.3422(3) 0.74149(16) 0.40148(10)
C9_70 C 0.2880(3) 0.7340(2) 0.40269(10)
H9_70 H 0.2637 0.7499 0.4056
C10_70 C 0.2700(2) 0.7026(2) 0.39950(11)
H10_70 H 0.2337 0.6976 0.4003
F11_70 F 0.4302(3) 0.72428(18) 0.39662(9)
O1_71 O 0.2610(5) 0.8073(3) 0.47865(11)
C2_71 C 0.2117(6) 0.7940(4) 0.47424(15)
H37_71 H 0.1975 0.7797 0.4817
H38_71 H 0.2163 0.7814 0.4654
C3_71 C 0.1727(7) 0.8236(4) 0.47154(17)
H36_71 H 0.1881 0.8381 0.4642
C4_71 C 0.1672(7) 0.8422(4) 0.48587(16)
H30_71 H 0.1573 0.8273 0.4934
H31_71 H 0.1401 0.8588 0.4849
H32_71 H 0.2009 0.8523 0.4882
C5_71 C 0.1204(8) 0.8087(6) 0.4658(2)
H33_71 H 0.1286 0.7908 0.4595
H34_71 H 0.1007 0.8251 0.4606
H35_71 H 0.0992 0.8011 0.4738
O1_72 O 0.4299(5) 0.5405(3) 0.44720(12)
C2_72 C 0.4499(6) 0.5131(4) 0.43867(16)
H2Y_72 H 0.4736 0.4992 0.4443
H2Z_72 H 0.4684 0.5204 0.4301
C3_72 C 0.3960(9) 0.4954(7) 0.4349(3)
H2X_72 H 0.3756 0.5126 0.4300
C4_72 C 0.3553(12) 0.4825(9) 0.4461(4)
H2U_72 H 0.3740 0.4708 0.4535
H2V_72 H 0.3303 0.4681 0.4414
H2W_72 H 0.3363 0.5005 0.4503
C5_72 C 0.4107(14) 0.4727(8) 0.4224(3)
H2R_72 H 0.4234 0.4854 0.4144
H2S_72 H 0.3796 0.4605 0.4195
H2T_72 H 0.4384 0.4578 0.4254
O1_73 O 0.8889(5) 0.6067(3) 0.43104(11)
C2_73 C 0.9409(8) 0.6110(4) 0.42486(19)
H2I_73 H 0.9641 0.6216 0.4318
H2J_73 H 0.9381 0.6253 0.4165
C3_73 C 0.9665(7) 0.5775(4) 0.42012(19)
H2K_73 H 0.9659 0.5635 0.4287
C4_73 C 0.9304(8) 0.5615(5) 0.4094(2)
H2O_73 H 0.9078 0.5459 0.4142
H2P_73 H 0.9517 0.5505 0.4022
H2Q_73 H 0.9085 0.5777 0.4048
C5_73 C 1.0250(7) 0.5808(6) 0.4159(2)
H2L_73 H 1.0291 0.5987 0.4093
H2M_73 H 1.0368 0.5610 0.4114
H2N_73 H 1.0461 0.5847 0.4244
O1_74 O 0.8421(5) 0.8936(3) 0.41294(11)
C2_74 C 0.8449(9) 0.9288(6) 0.4109(3)
H27_74 H 0.8382 0.9396 0.4200
H28_74 H 0.8172 0.9356 0.4042
C3_74 C 0.9009(9) 0.9392(6) 0.4051(3)
H29_74 H 0.9093 0.9291 0.3957
C4_74 C 0.9423(11) 0.9309(7) 0.4166(3)
H2F_74 H 0.9307 0.9395 0.4258
H2G_74 H 0.9762 0.9403 0.4141
H2H_74 H 0.9459 0.9076 0.4173
C5_74 C 0.901(3) 0.9767(7) 0.4043(9)
H2C_74 H 0.8803 0.9837 0.3961
H2D_74 H 0.9372 0.9844 0.4033
H2E_74 H 0.8854 0.9855 0.4130
O1_75 O 0.3679(6) 0.9188(4) 0.41422(14)
C2_75 C 0.3080(13) 0.9262(8) 0.4128(3)
C3_75 C 0.309(2) 0.9620(10) 0.4213(4)
C4_75 C 0.3067(18) 0.9721(11) 0.4061(4)
H4A_75 H 0.3384 0.9646 0.4013
H4B_75 H 0.3050 0.9955 0.4056
H4C_75 H 0.2755 0.9629 0.4016
C5_75 C 0.255(7) 0.943(7) 0.422(4)
O1_76 O 0.2352(7) 0.6425(4) 0.39126(17)
C2_76 C 0.2103(10) 0.6117(8) 0.3880(3)
H25_76 H 0.2223 0.5956 0.3950
H26_76 H 0.2221 0.6045 0.3786
C3_76 C 0.1472(9) 0.6128(6) 0.3882(3)
H24_76 H 0.1336 0.6209 0.3975
C4_76 C 0.137(2) 0.6351(11) 0.3769(4)
H1Y_76 H 0.1471 0.6567 0.3798
H1Z_76 H 0.0988 0.6350 0.3747
H20_76 H 0.1564 0.6288 0.3684
C5_76 C 0.1423(16) 0.5755(7) 0.3871(4)
H21_76 H 0.1598 0.5681 0.3785
H22_76 H 0.1050 0.5695 0.3868
H23_76 H 0.1589 0.5655 0.3954
C1_77 C 0.6087(9) 0.9027(5) 0.4951(3)
C2_77 C 0.5944(10) 0.9054(4) 0.5113(3)
H3I_77 H 0.5891 0.9280 0.5138
H3J_77 H 0.6232 0.8966 0.5170
H3K_77 H 0.5621 0.8934 0.5132
C3_77 C 0.5894(10) 0.9337(9) 0.4853(4)
H3F_77 H 0.5626 0.9267 0.4786
H3G_77 H 0.6197 0.9424 0.4802
H3H_77 H 0.5746 0.9503 0.4915
C4_77 C 0.6701(7) 0.8944(4) 0.4893(2)
H39_77 H 0.6956 0.9075 0.4946
H3D_77 H 0.6727 0.8992 0.4792
H3E_77 H 0.6777 0.8717 0.4909
O5_77 O 0.5835(8) 0.8734(3) 0.48933(15)
C6_77 C 0.5261(8) 0.8710(6) 0.4894(2)
O7_77 O 0.5018(8) 0.8910(4) 0.4952(2)
N8_77 N 0.5123(5) 0.8430(3) 0.48355(14)
H8_77 H 0.5368 0.8312 0.4796
C9_77 C 0.3506(9) 0.7013(3) 0.47013(14)
O10_77 O 0.3091(4) 0.6848(3) 0.46861(11)
N11_77 N 0.4003(4) 0.6879(3) 0.46804(12)
H11_77 H 0.4273 0.7008 0.4692
C12_77 C 0.6122(5) 0.5818(4) 0.44794(16)
O13_77 O 0.6336(4) 0.5557(3) 0.44598(12)
N14_77 N 0.6417(4) 0.6095(2) 0.44760(14)
H14_77 H 0.6252 0.6274 0.4497
C15_77 C 0.8503(5) 0.7229(3) 0.42511(15)
O16_77 O 0.8930(5) 0.7301(2) 0.42213(12)
N17_77 N 0.8067(5) 0.7446(2) 0.42505(11)
H17_77 H 0.7756 0.7361 0.4266
C18_77 C 0.6513(6) 0.8872(5) 0.4135(2)
O19_77 O 0.6397(5) 0.9167(3) 0.41026(17)
N20_77 N 0.6034(5) 0.8626(3) 0.41323(16)
H20_77 H 0.6104 0.8420 0.4130
C21_77 C 0.3397(5) 0.8025(3) 0.40490(15)
O22_77 O 0.2900(5) 0.8079(3) 0.40351(12)
N23_77 N 0.3632(6) 0.7729(3) 0.40412(13)
H23_77 H 0.3974 0.7732 0.4055
C24_77 C 0.4189(9) 0.6059(6) 0.3826(2)
O25_77 O 0.3960(6) 0.5781(3) 0.37975(13)
N26_77 N 0.4677(6) 0.6193(3) 0.38194(11)
H26_77 H 0.4724 0.6399 0.3832
N27G_77 N 0.6487(8) 0.6147(6) 0.3717(3)
H27G_77 H 0.6402 0.6343 0.3741
C28G_77 C 0.6979(18) 0.6159(13) 0.3678(2)
O29G_77 O 0.7123(9) 0.5839(6) 0.3697(2)
C30G_77 C 0.724(3) 0.735(3) 0.3534(5)
O31G_77 O 0.7531(19) 0.7550(13) 0.3512(5)
N32G_77 N 0.6676(10) 0.7329(8) 0.3568(2)
H32G_77 H 0.6498 0.7165 0.3601
N33G_77 N 0.5055(10) 0.7736(5) 0.3536(2)
H33G_77 H 0.4955 0.7539 0.3554
C34G_77 C 0.4633(11) 0.7971(8) 0.3513(3)
O35G_77 O 0.466(2) 0.8147(9) 0.3438(3)
C36G_77 C 0.368(2) 0.7930(9) 0.3457(4)
H36A_77 H 0.3766 0.8156 0.3445
H36B_77 H 0.3319 0.7912 0.3495
H36C_77 H 0.3692 0.7821 0.3365
C37G_77 C 0.3949(13) 0.7896(6) 0.3698(4)
H37A_77 H 0.4254 0.7824 0.3753
H37B_77 H 0.3629 0.7799 0.3737
H37C_77 H 0.3922 0.8129 0.3703
C38G_77 C 0.4014(9) 0.7376(6) 0.3541(3)
H38A_77 H 0.3917 0.7304 0.3446
H38B_77 H 0.3760 0.7294 0.3610
H38C_77 H 0.4366 0.7297 0.3564
C39G_77 C 0.4014(14) 0.7794(6) 0.3546(2)
N1_88 N 0.5602(6) 0.6149(2) 0.37608(12)
C2_88 C 0.5133(5) 0.5976(3) 0.37888(13)
C3_88 C 0.5142(7) 0.5636(3) 0.37922(16)
H3_88 H 0.4829 0.5520 0.3811
C4_88 C 0.5620(9) 0.5470(2) 0.37675(15)
H4_88 H 0.5626 0.5243 0.3770
C5_88 C 0.6088(7) 0.5643(4) 0.37394(13)
H5_88 H 0.6408 0.5531 0.3723
C6_88 C 0.6079(5) 0.5982(4) 0.37361(12)
N1_89 N 0.5959(5) 0.7545(3) 0.35514(13)
C2_89 C 0.6501(5) 0.7620(3) 0.35384(17)
C3_89 C 0.6659(7) 0.7939(4) 0.35082(17)
H3_89 H 0.7022 0.7989 0.3500
C4_89 C 0.6275(10) 0.8182(3) 0.34908(19)
H4_89 H 0.6381 0.8395 0.3471
C5_89 C 0.5733(9) 0.8107(3) 0.3504(2)
H5_89 H 0.5476 0.8270 0.3492
C6_89 C 0.5575(5) 0.7789(4) 0.35340(17)
N1_94 N 0.7085(5) 0.6696(6) 0.36162(15)
C1_94 C 0.7406(7) 0.6966(4) 0.35862(14)
C2_94 C 0.7961(6) 0.6934(4) 0.35821(16)
H2_94 H 0.8175 0.7114 0.3562
C3_94 C 0.8196(5) 0.6631(4) 0.36079(17)
H3_94 H 0.8567 0.6609 0.3605
C4_94 C 0.7876(8) 0.6361(4) 0.36378(17)
H4_94 H 0.8033 0.6159 0.3655
C5_94 C 0.7321(8) 0.6394(5) 0.36420(18)
N1_78 N 0.5781(5) 0.7605(2) 0.50968(11)
C2_78 C 0.6111(4) 0.7872(3) 0.51232(12)
C3_78 C 0.5889(5) 0.8167(2) 0.51680(16)
H3_78 H 0.6110 0.8346 0.5186
C4_78 C 0.5337(5) 0.8194(2) 0.51864(19)
H4_78 H 0.5189 0.8391 0.5216
C5_78 C 0.5007(4) 0.7927(3) 0.5160(2)
H5_78 H 0.4638 0.7945 0.5172
C6_78 C 0.5229(5) 0.7632(2) 0.51152(16)
N1_79 N 0.4607(3) 0.6725(2) 0.50129(9)
C2_79 C 0.4247(3) 0.69735(16) 0.50461(10)
C3_79 C 0.3699(3) 0.6909(2) 0.50500(12)
H3_79 H 0.3458 0.7075 0.5072
C4_79 C 0.3511(3) 0.6596(2) 0.50208(12)
H4_79 H 0.3145 0.6553 0.5023
C5_79 C 0.3871(4) 0.63476(18) 0.49877(11)
H5_79 H 0.3746 0.6138 0.4968
C6_79 C 0.4419(3) 0.64122(18) 0.49837(10)
N1_80 N 0.6217(3) 0.62033(15) 0.48712(10)
C2_80 C 0.5738(3) 0.60488(19) 0.49064(11)
C3_80 C 0.5711(3) 0.57096(19) 0.49089(14)
H3_80 H 0.5390 0.5606 0.4932
C4_80 C 0.6163(4) 0.55250(15) 0.48761(13)
H4_80 H 0.6145 0.5298 0.4878
C5_80 C 0.6642(3) 0.5679(2) 0.48409(12)
H5_80 H 0.6945 0.5556 0.4819
C6_80 C 0.6669(3) 0.6019(2) 0.48384(11)
N1_81 N 0.7797(2) 0.66665(16) 0.47165(7)
C2_81 C 0.7986(3) 0.63524(15) 0.47424(8)
C3_81 C 0.8530(3) 0.62839(14) 0.47277(9)
H3_81 H 0.8657 0.6074 0.4745
C4_81 C 0.8885(2) 0.65295(15) 0.46872(9)
C6_81 C 0.8696(2) 0.68436(14) 0.46613(6)
C5_81 C 0.8152(2) 0.69121(13) 0.46759(5)
C7_81 C 0.7963(3) 0.72262(15) 0.46500(8)
C8_81 C 0.8318(3) 0.74717(13) 0.46095(9)
C9_81 C 0.8861(3) 0.74033(16) 0.45948(10)
H9_81 H 0.9099 0.7568 0.4568
C10_81 C 0.9050(2) 0.70892(17) 0.46207(9)
H10_81 H 0.9414 0.7043 0.4611
F11_81 F 0.7434(3) 0.72810(15) 0.46519(8)
N1_82 N 0.7415(2) 0.82909(13) 0.45490(11)
C2_82 C 0.7965(2) 0.83464(18) 0.45540(12)
C3_82 C 0.8165(2) 0.8661(2) 0.45352(12)
H3_82 H 0.8533 0.8698 0.4539
C4_82 C 0.7814(3) 0.89193(16) 0.45114(12)
C5_82 C 0.7264(3) 0.88639(12) 0.45064(8)
C6_82 C 0.7064(2) 0.85497(12) 0.45252(7)
C7_82 C 0.6514(2) 0.84942(16) 0.45201(11)
C8_82 C 0.6164(2) 0.8753(2) 0.44963(12)
C9_82 C 0.6364(3) 0.90671(18) 0.44775(13)
H9_82 H 0.6129 0.9240 0.4462
C10_82 C 0.6914(3) 0.91226(13) 0.44825(12)
H10_82 H 0.7047 0.9333 0.4470
F11_82 F 0.6349(3) 0.81822(18) 0.45473(11)
N1_83 N 0.46568(16) 0.83801(15) 0.44687(8)
C2_83 C 0.4673(2) 0.87125(16) 0.44992(9)
C3_83 C 0.4198(3) 0.88888(12) 0.45111(9)
H3_83 H 0.4208 0.9111 0.4531
C4_83 C 0.3707(2) 0.87327(12) 0.44924(8)
C5_83 C 0.36912(16) 0.84003(12) 0.44619(6)
C6_83 C 0.41661(16) 0.82240(12) 0.44500(6)
C7_83 C 0.4150(2) 0.78917(12) 0.44195(8)
C8_83 C 0.3660(3) 0.77356(12) 0.44009(9)
C9_83 C 0.3185(2) 0.79118(16) 0.44128(9)
H9_83 H 0.2856 0.7807 0.4400
C10_83 C 0.32005(16) 0.82442(15) 0.44433(9)
H10_83 H 0.2883 0.8362 0.4451
F11_83 F 0.4617(3) 0.77302(16) 0.44133(9)
N1_84 N 0.4010(2) 0.67928(11) 0.43024(7)
C2_84 C 0.3468(2) 0.68506(14) 0.43272(8)
C3_84 C 0.30951(18) 0.66033(17) 0.43044(9)
H3_84 H 0.2732 0.6642 0.4321
C4_84 C 0.32643(18) 0.62981(15) 0.42568(8)
C5_84 C 0.38063(19) 0.62404(11) 0.42319(6)
C6_84 C 0.41792(17) 0.64877(11) 0.42547(5)
C7_84 C 0.47212(17) 0.64299(15) 0.42299(7)
C8_84 C 0.4890(2) 0.61248(17) 0.41823(8)
C9_84 C 0.4518(3) 0.58775(14) 0.41594(8)
H9_84 H 0.4631 0.5673 0.4128
C10_84 C 0.3976(3) 0.59352(11) 0.41843(8)
H10_84 H 0.3726 0.5770 0.4169
F11_84 F 0.5091(3) 0.66638(18) 0.42584(8)
N1_85 N 0.64872(19) 0.61775(16) 0.40799(8)
C2_85 C 0.6319(2) 0.58625(18) 0.41131(9)
C3_85 C 0.6687(3) 0.56073(14) 0.41141(9)
H3_85 H 0.6575 0.5397 0.4136
C4_85 C 0.7224(2) 0.56672(12) 0.40819(8)
C5_85 C 0.73915(19) 0.59822(12) 0.40487(6)
C6_85 C 0.7023(2) 0.62374(12) 0.40477(5)
C7_85 C 0.7191(3) 0.65524(12) 0.40145(8)
C8_85 C 0.7727(3) 0.66123(14) 0.39823(8)
C9_85 C 0.8095(2) 0.63571(17) 0.39834(8)
H9_85 H 0.8454 0.6397 0.3962
C10_85 C 0.79276(19) 0.60420(16) 0.40166(8)
H10_85 H 0.8174 0.5871 0.4017
F11_85 F 0.6795(4) 0.67934(18) 0.40134(9)
N1_86 N 0.7763(3) 0.75706(15) 0.38734(9)
C2_86 C 0.8271(3) 0.74294(15) 0.38764(10)
C3_86 C 0.8722(3) 0.7619(2) 0.38484(13)
H3_86 H 0.9061 0.7524 0.3850
C4_86 C 0.8666(2) 0.79492(19) 0.38175(13)
C5_86 C 0.8159(3) 0.80905(14) 0.38144(8)
C6_86 C 0.7707(2) 0.79011(15) 0.38424(7)
C7_86 C 0.7200(2) 0.8042(2) 0.38394(10)
C8_86 C 0.7144(3) 0.8373(2) 0.38084(11)
C9_86 C 0.7596(4) 0.85622(16) 0.37805(11)
H9_86 H 0.7558 0.8783 0.3760
C10_86 C 0.8103(4) 0.84210(15) 0.37835(12)
H10_86 H 0.8405 0.8548 0.3765
F11_86 F 0.6792(4) 0.7852(2) 0.38721(10)
C1_91 C 0.8010(12) 0.7896(11) 0.5171(3)
H3L_91 H 0.8208 0.8095 0.5158
H3M_91 H 0.8247 0.7712 0.5161
H3N_91 H 0.7853 0.7894 0.5266
C4_91 C 0.7593(10) 0.7876(6) 0.5065(3)
C5_91 C 0.7087(8) 0.8025(5) 0.5110(2)
O6_91 O 0.7012(7) 0.8309(4) 0.5162(2)
N7_91 N 0.6649(7) 0.7829(3) 0.50876(17)
H7_91 H 0.6719 0.7649 0.5044
N8_91 N 0.4959(7) 0.7339(3) 0.50803(13)
H8_91 H 0.5139 0.7170 0.5054
C9_91 C 0.4420(6) 0.7324(4) 0.50878(17)
O10_91 O 0.4092(5) 0.7508(2) 0.51202(11)
C11_91 C 0.4828(5) 0.6163(4) 0.49552(14)
O12_91 O 0.4628(4) 0.5870(3) 0.49301(11)
N13_91 N 0.5291(5) 0.6243(3) 0.49315(13)
H13_91 H 0.5350 0.6450 0.4930
N14_91 N 0.7066(6) 0.6226(3) 0.48076(16)
H14_91 H 0.7004 0.6432 0.4803
C15_91 C 0.7603(6) 0.6100(5) 0.47819(16)
O16_91 O 0.7723(5) 0.5835(3) 0.48038(16)
N17_91 N 0.8044(5) 0.7783(3) 0.45814(12)
H17_91 H 0.7703 0.7780 0.4567
C18_91 C 0.8307(6) 0.8076(4) 0.4577(2)
O19_91 O 0.8779(6) 0.8113(3) 0.4600(2)
N20_91 N 0.5611(4) 0.8661(3) 0.44991(15)
H20_91 H 0.5547 0.8456 0.4487
C21_91 C 0.5183(6) 0.8849(5) 0.4518(2)
O22_91 O 0.5235(5) 0.9142(3) 0.45450(17)
N23_91 N 0.3698(4) 0.7401(2) 0.43707(10)
H23_91 H 0.4018 0.7333 0.4353
C24_91 C 0.3329(7) 0.7175(4) 0.43656(14)
O25_91 O 0.2846(4) 0.7251(2) 0.43869(12)
N26_91 N 0.5459(4) 0.6100(3) 0.41506(11)
H26_91 H 0.5636 0.6278 0.4137
C27_91 C 0.5730(5) 0.5809(5) 0.41406(18)
O28_91 O 0.5523(4) 0.5551(3) 0.41342(13)
N29_91 N 0.7865(4) 0.6954(3) 0.39469(11)
H29_91 H 0.7601 0.7089 0.3953
C30_91 C 0.8280(7) 0.7076(3) 0.39109(16)
O31_91 O 0.8731(5) 0.6932(3) 0.39057(14)
N32_91 N 0.6668(6) 0.8496(4) 0.38094(19)
H32_91 H 0.6424 0.8365 0.3840
O34_91 O 0.6770(7) 0.9009(3) 0.37343(18)
O35_91 O 0.5969(7) 0.8797(4) 0.3757(2)
C36_91 C 0.5574(15) 0.9110(9) 0.3717(4)
C37_91 C 0.5016(8) 0.8941(8) 0.3747(3)
H5F_91 H 0.4933 0.8794 0.3669
H5G_91 H 0.4741 0.9105 0.3754
H5H_91 H 0.5034 0.8821 0.3836
C38_91 C 0.5788(8) 0.9357(4) 0.3793(3)
H59_91 H 0.5640 0.9358 0.3889
H5D_91 H 0.5705 0.9561 0.3746
H5E_91 H 0.6170 0.9331 0.3798
C39_91 C 0.5720(11) 0.9127(8) 0.3545(3)
H39A_91 H 0.6103 0.9125 0.3533
H39B_91 H 0.5577 0.9325 0.3505
H39C_91 H 0.5566 0.8943 0.3497
C40_91 C 0.6498(10) 0.8772(4) 0.3774(3)
C41_91 C 0.778(2) 0.8136(19) 0.4931(5)
H41A_91 H 0.8159 0.8126 0.4918
H41B_91 H 0.7675 0.8354 0.4956
H41C_91 H 0.7602 0.8074 0.4843
C42_91 C 0.7573(12) 0.7560(12) 0.4986(4)
H42A_91 H 0.7932 0.7486 0.4967
H42B_91 H 0.7387 0.7590 0.4896
H42C_91 H 0.7388 0.7400 0.5043
O1_93 O 0.9138(9) 0.8163(6) 0.3795(2)
C2_93 C 0.9666(9) 0.8030(7) 0.3837(3)
H50_93 H 0.9724 0.7831 0.3782
H51_93 H 0.9650 0.7971 0.3938
C3_93 C 1.0167(14) 0.8256(9) 0.3814(4)
H52_93 H 1.0468 0.8119 0.3845
C4_93 C 1.018(3) 0.823(2) 0.3647(5)
H53_93 H 1.0425 0.8058 0.3619
H54_93 H 1.0297 0.8432 0.3607
H55_93 H 0.9828 0.8178 0.3612
C5_93 C 1.021(3) 0.8562(13) 0.3910(7)
H56_93 H 1.0304 0.8747 0.3852
H57_93 H 1.0491 0.8528 0.3981
H58_93 H 0.9879 0.8600 0.3958
O1_95 O 0.9446(5) 0.6473(3) 0.46608(12)
C2_95 C 1.0233(9) 0.6195(5) 0.4670(2)
H3U_95 H 1.0348 0.6357 0.4742
C3_95 C 1.0564(10) 0.5868(6) 0.4712(2)
H3O_95 H 1.0529 0.5710 0.4636
H3P_95 H 1.0423 0.5778 0.4800
H3Q_95 H 1.0936 0.5922 0.4725
C4_95 C 1.0466(12) 0.6323(8) 0.4528(3)
H3R_95 H 1.0726 0.6490 0.4548
H3S_95 H 1.0182 0.6412 0.4470
H3T_95 H 1.0635 0.6147 0.4477
C1_95 C 0.9615(6) 0.6171(4) 0.46922(15)
H3V_95 H 0.9458 0.6011 0.4627
H3W_95 H 0.9527 0.6112 0.4791
O1_96 O 0.7957(5) 0.9240(3) 0.45027(11)
C2_96 C 0.8631(8) 0.9685(6) 0.4542(2)
H3Z_96 H 0.8598 0.9746 0.4440
C3_96 C 0.8142(8) 0.9849(5) 0.4623(2)
H43_96 H 0.7987 0.9695 0.4689
H44_96 H 0.7876 0.9915 0.4553
H45_96 H 0.8265 1.0038 0.4675
C4_96 C 0.9195(7) 0.9758(4) 0.45845(17)
H40_96 H 0.9257 0.9989 0.4579
H41_96 H 0.9437 0.9647 0.4520
H42_96 H 0.9255 0.9684 0.4682
C1_96 C 0.8497(8) 0.9326(5) 0.4551(2)
H3X_96 H 0.8755 0.9206 0.4493
H3Y_96 H 0.8538 0.9256 0.4651
O1_97 O 0.3207(4) 0.8892(3) 0.45105(10)
C2_97 C 0.2591(7) 0.9328(4) 0.4581(2)
H4F_97 H 0.2381 0.9298 0.4492
C3_97 C 0.2409(11) 0.9132(7) 0.4704(3)
H49_97 H 0.2436 0.9260 0.4790
H4D_97 H 0.2631 0.8941 0.4712
H4E_97 H 0.2043 0.9068 0.4689
C4_97 C 0.2653(9) 0.9693(5) 0.4632(2)
H46_97 H 0.2305 0.9792 0.4639
H47_97 H 0.2865 0.9811 0.4563
H48_97 H 0.2827 0.9698 0.4724
C1_97 C 0.3215(6) 0.9239(4) 0.45661(15)
H4G_97 H 0.3393 0.9384 0.4498
H4H_97 H 0.3395 0.9253 0.4659
O1_98 O 0.2924(5) 0.6033(3) 0.42452(11)
C2_98 C 0.2134(8) 0.5725(5) 0.43162(19)
H4K_98 H 0.2134 0.5625 0.4220
C3_98 C 0.2452(10) 0.5511(6) 0.4408(2)
H4O_98 H 0.2666 0.5641 0.4472
H4P_98 H 0.2682 0.5378 0.4349
H4Q_98 H 0.2217 0.5374 0.4463
C4_98 C 0.1612(10) 0.5726(6) 0.4363(2)
H4L_98 H 0.1500 0.5506 0.4382
H4M_98 H 0.1387 0.5818 0.4289
H4N_98 H 0.1584 0.5854 0.4449
C1_98 C 0.2395(7) 0.6073(5) 0.42991(19)
H4I_98 H 0.2185 0.6204 0.4233
H4J_98 H 0.2405 0.6183 0.4392
O1_99 O 0.7549(5) 0.5435(3) 0.41019(11)
C2_99 C 0.7937(7) 0.4910(4) 0.41728(17)
H4X_99 H 0.7810 0.4690 0.4197
C3_99 C 0.8214(10) 0.5004(6) 0.4301(2)
H4R_99 H 0.8384 0.4816 0.4343
H4S_99 H 0.7962 0.5094 0.4369
H4T_99 H 0.8480 0.5165 0.4278
C4_99 C 0.8197(9) 0.4861(6) 0.4057(2)
H4U_99 H 0.8275 0.5067 0.4012
H4V_99 H 0.7987 0.4729 0.3993
H4W_99 H 0.8527 0.4751 0.4079
C1_99 C 0.7432(8) 0.5084(5) 0.4141(2)
H4Y_99 H 0.7198 0.5077 0.4224
H4Z_99 H 0.7249 0.4978 0.4061

#END
