
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
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#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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data_CSD_CIF_HOGMOG
_audit_creation_date 2009-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOGMOG
_database_code_depnum_ccdc_archive 'CCDC 678951'
_chemical_formula_sum 'C138 H173 B1 Cu1 F4 N22 O31.5'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 20.651(4)
_cell_length_b 26.181(5)
_cell_length_c 31.347(6)
_cell_angle_alpha 110.98(3)
_cell_angle_beta 90.73(3)
_cell_angle_gamma 108.77(3)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cu 1.52
F 0.61
N 0.68
O 0.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.03895(7) 0.82710(6) 0.19814(4)
Cu2 Cu 0.31281(7) 0.84137(6) 0.70216(5)
O1 O 0.0259(3) 0.8916(3) 0.7712(2)
N1 N 0.1116(4) 0.6709(3) 0.6967(2)
H1 H 0.14900 0.68800 0.71610
O2 O 0.2490(3) 0.9109(3) 0.0345(2)
N2 N 0.1056(4) 1.0131(4) 0.7427(2)
O3 O 0.0064(4) 0.7148(3) 0.5150(2)
O4 O 0.2142(4) 0.6510(3) 0.2008(2)
O5 O 0.1813(3) 0.9212(2) 0.5364(2)
N3 N 0.0954(4) 0.8763(3) 0.6202(2)
N4 N 0.2589(4) 1.0115(3) 0.7017(3)
N5 N 0.1996(4) 0.9610(3) 0.6149(2)
H2 H 0.18570 0.95310 0.63830
N6 N 0.1050(5) 0.6550(3) 0.2055(3)
H3 H 0.08130 0.67070 0.22490
N7 N 0.2809(4) 0.8487(3) 0.1121(2)
N8 N 0.2371(5) 0.6683(3) 0.6826(3)
N9 N 0.0569(4) 0.9069(3) 0.1936(2)
O6 O 0.1657(4) 1.1317(3) 0.6487(2)
N10 N 0.1415(4) 0.7209(3) 0.2953(3)
O7 O 0.2218(4) 0.6959(3) -0.0025(2)
C1 C 0.2898(5) 1.0387(4) 0.7457(4)
N11 N 0.2143(4) 0.9208(4) 0.2472(3)
H4 H 0.21930 0.90900 0.21850
C2 C 0.2615(4) 1.0009(4) 0.1271(3)
O8 O -0.0091(4) 0.4877(3) 0.1721(2)
N12 N 0.2299(4) 0.9481(4) 0.7535(2)
H5 H 0.21360 0.93640 0.72490
N13 N 0.2766(6) 0.7747(3) 0.6411(3)
N14 N -0.0216(5) 0.6568(3) 0.1880(2)
N15 N 0.0527(4) 0.8982(3) 0.7027(2)
H6 H 0.07290 0.92330 0.69100
N16 N 0.2478(4) 0.9919(3) 0.2001(2)
C3 C 0.0535(5) 0.9210(5) 0.7491(3)
O9 O 0.0871(4) 0.9832(3) 0.4803(2)
C4 C 0.0496(4) 0.9453(4) 0.2329(3)
O10 O -0.0003(5) 0.6683(3) 0.6900(2)
O11 O 0.3455(5) 0.8009(3) 0.3566(2)
O12 O 0.2522(4) 0.5253(3) 0.2018(3)
O13 O 0.4039(4) 0.9714(3) -0.0142(2)
C5 C 0.2571(4) 0.9044(4) 0.0708(3)
N17 N 0.0324(5) 0.5791(3) 0.7548(3)
C6 C 0.1580(5) 1.1017(5) 0.7313(3)
O14 O 0.4003(4) 1.1823(3) 0.7526(2)
C7 C 0.0165(5) 0.7756(4) 0.5911(3)
N18 N 0.2617(4) 0.9431(3) 0.1130(2)
H7 H 0.26550 0.93140 0.13500
C8 C 0.2515(5) 1.0150(4) 0.6266(3)
C9 C 0.0458(5) 0.8320(4) 0.6271(3)
N19 N 0.0161(4) 0.8677(3) 0.2605(2)
N20 N 0.1210(4) 0.7986(4) 0.1978(3)
O15 O 0.1745(4) 1.0982(3) 0.8825(2)
C10 C 0.1444(5) 1.0718(5) 0.7611(3)
C11 C 0.0918(5) 0.9849(5) 0.7713(3)
N21 N -0.0565(5) 0.7430(4) 0.2480(3)
H8 H -0.01680 0.73910 0.24930
C12 C 0.2390(5) 0.7465(5) 0.0326(3)
C13 C 0.2599(5) 0.8483(4) 0.0715(3)
N22 N 0.3405(5) 0.7504(4) 0.7463(3)
H9 H 0.29750 0.74670 0.74590
C14 C -0.0846(7) 0.6561(4) 0.1794(4)
C15 C 0.2813(5) 1.0435(4) 0.6744(3)
C16 C 0.3285(5) 1.1010(4) 0.6906(3)
C17 C 0.1717(8) 0.6686(4) 0.2223(3)
N23 N -0.0622(5) 0.6391(4) 0.2955(3)
N24 N 0.1286(5) 0.7293(3) 0.7854(3)
N25 N 0.1275(4) 1.0685(3) 0.6850(2)
H10 H 0.10220 1.03290 0.67930
C18 C 0.2568(5) 1.0261(4) 0.1757(3)
C19 C 0.2055(7) 0.7576(4) 0.6305(4)
C20 C 0.2825(5) 0.7974(5) 0.1142(3)
N26 N -0.0229(5) 0.5532(3) 0.2389(3)
H11 H -0.00030 0.57920 0.26510
N27 N 0.4231(4) 1.0336(4) 0.1896(3)
H12 H 0.41320 0.99660 0.18110
O16 O 0.4482(4) 1.1032(4) 0.1597(2)
C21 C 0.0010(7) 0.6189(4) 0.1539(4)
O17 O 0.4035(4) 1.0406(4) 0.3826(2)
C22 C 0.3072(5) 0.7993(5) 0.1572(3)
O18 O -0.1647(5) 0.7037(3) 0.2116(2)
N28 N 0.0087(6) 0.7591(3) 0.1365(3)
O19 O -0.0331(4) 0.7687(3) 0.3913(3)
C23 C 0.1921(7) 0.7084(4) 0.2729(3)
N29 N 0.3695(4) 0.9196(3) 0.6978(3)
N30 N 0.2080(4) 0.8238(4) 0.7061(3)
N31 N 0.3910(4) 0.9692(5) 0.2395(3)
O20 O 0.3562(4) 0.8370(3) 0.2560(2)
O21 O -0.0021(5) 0.8157(3) 0.8506(2)
N32 N 0.3337(4) 0.8556(4) 0.1914(3)
H13 H 0.33670 0.88380 0.18270
C24 C 0.1436(6) 0.7648(4) 0.8306(4)
N33 N 0.4387(4) 0.9574(5) 0.1114(3)
C25 C 0.0208(8) 0.5456(4) 0.7094(4)
C26 C 0.2700(5) 1.0035(5) 0.7754(4)
O22 O 0.2238(4) 0.9969(3) 0.3122(2)
C27 C 0.0246(5) 0.8408(4) 0.6711(3)
C28 C 0.1581(6) 0.7601(4) 0.3390(3)
C29 C 0.0706(7) 0.7226(4) 0.7631(4)
C30 C 0.2414(5) 1.0158(5) 0.2434(3)
C31 C 0.0689(7) 0.6193(4) 0.1612(3)
C32 C 0.1680(5) 1.1011(5) 0.8089(3)
C33 C 0.0282(4) 0.9214(5) 0.2688(3)
H14 H 0.06400 0.94380 0.29550
H15? H -0.01320 0.92950 0.27810
C34 C 0.2276(7) 0.7896(5) 0.3603(4)
C35 C 0.2738(5) 1.0425(5) 0.5969(3)
H16 H 0.25660 1.02350 0.56560
C36 C 0.1667(5) 0.9183(4) 0.5737(3)
C37 C 0.3547(5) 1.1273(5) 0.7388(4)
C38 C 0.2602(5) 0.7451(4) 0.0762(3)
C39 C 0.1056(7) 0.7718(4) 0.3654(4)
C40 C 0.1118(5) 0.8677(4) 0.5785(3)
C41 C 0.1317(6) 1.0833(5) 0.6488(3)
C42 C 0.0223(6) 0.7491(4) 0.7816(3)
H17 H -0.01880 0.74140 0.76390
O23 O 0.2700(4) 0.5506(3) 0.5633(2)
C43 C 0.2392(5) 0.7980(5) 0.0306(3)
H18 H 0.22600 0.79970 0.00280
N34 N 0.2507(5) 0.6326(4) 0.7791(3)
C44 C 0.4085(6) 1.0264(6) 0.2626(4)
O24 O -0.1467(5) 0.5460(3) 0.0643(3)
C45 C 0.0142(7) 0.5245(5) 0.2116(5)
N35 N -0.0733(5) 0.8936(5) 0.6155(3)
C46 C -0.0654(6) 0.7943(4) 0.2827(3)
H19 H -0.07920 0.78560 0.30950
H20 H -0.10230 0.80260 0.27020
C47 C 0.0578(8) 0.6836(4) 0.7131(4)
C48 C 0.1107(5) 1.0107(5) 0.8186(3)
H21 H 0.09670 0.98950 0.83720
C49 C -0.0228(7) 0.7324(5) 0.3575(4)
C50 C 0.3039(5) 0.7483(6) 0.1609(3)
H22 H 0.31880 0.74860 0.18920
C51 C 0.1180(6) 0.6344(4) 0.6531(4)
C52 C 0.2671(5) 1.1163(4) 0.1647(4)
H23 H 0.26990 1.15520 0.17670
C53 C -0.0926(7) 0.5477(5) 0.2317(4)
C54 C -0.0461(5) 0.7406(4) 0.6442(4)
H24 H -0.07600 0.71000 0.65070
C55 C 0.1714(5) 0.7839(4) 0.6684(4)
H25 H 0.14250 0.80020 0.65670
H26? H 0.14080 0.75270 0.67610
C56 C 0.2616(6) 0.7333(4) 0.2907(4)
H27 H 0.29460 0.72280 0.27310
C57 C 0.0779(5) 1.0215(4) 0.2045(4)
H28 H 0.08530 1.05990 0.20810
C58 C 0.2614(5) 1.0854(5) 0.1944(3)
C59 C 0.2621(9) 0.5882(6) 0.7451(4)
N36 N 0.3717(4) 0.8780(4) 0.7636(2)
C60 C 0.4355(5) 0.9138(5) 0.0704(3)
C61 C 0.0389(8) 0.7869(5) 0.8270(5)
C62 C 0.0898(6) 1.0335(5) 0.6042(3)
C63 C -0.0013(5) 0.8473(4) 0.2975(3)
H29 H -0.00800 0.87810 0.32360
H30 H 0.03680 0.83820 0.30750
C64 C 0.0068(6) 0.9432(5) 0.5712(3)
C65 C 0.3787(5) 0.9362(6) 0.2640(3)
C66 C -0.0652(9) 0.6471(5) 0.8395(4)
H31 H -0.06010 0.66780 0.87110
O25 O 0.1024(5) 0.6431(4) 0.8401(3)
C67 C 0.0732(5) 0.9248(5) 0.1580(3)
N37 N 0.0428(4) 0.9896(4) 0.6097(3)
C68 C 0.1023(8) 0.7977(4) 0.8533(4)
C69 C 0.2650(5) 1.0309(5) 0.0991(3)
H32 H 0.26520 1.01290 0.06760
N38 N 0.0403(6) 0.7358(4) 0.3440(3)
H33 H 0.03880 0.71060 0.31690
C70 C -0.0301(5) 0.7294(4) 0.6013(3)
H34 H -0.04910 0.69210 0.57850
N39 N 0.1029(6) 0.5751(4) 0.2775(4)
C71 C 0.2051(7) 0.7703(4) 0.8560(4)
O26 O 0.2914(4) 1.0237(3) 0.8164(2)
C72 C -0.0485(6) 0.8944(5) 0.5732(4)
N40 N 0.1417(8) 0.5542(4) 0.7186(3)
H35 H 0.14190 0.58070 0.74470
C73 C 0.0381(5) 0.7693(4) 0.5471(3)
C74 C 0.0739(6) 0.9887(6) 0.5229(3)
C75 C 0.3349(5) 1.0953(4) 0.7656(3)
H36 H 0.35170 1.11170 0.79700
C76 C 0.0855(7) 0.5412(5) 0.2318(5)
C77 C -0.0810(7) 0.6799(5) 0.3246(3)
C78 C 0.4075(5) 0.9329(5) 0.7742(3)
H37 H 0.45490 0.93920 0.78470
H38? H 0.39020 0.95550 0.80020
C79 C 0.0836(5) 0.9815(5) 0.1629(4)
H39 H 0.09460 0.99290 0.13830
O27 O 0.4192(5) 0.7116(4) 0.7120(3)
C80 C 0.2121(5) 0.9060(4) 0.7762(3)
H40 H 0.18610 0.91860 0.80090
H41 H 0.25440 0.90600 0.78990
N41 N 0.4644(7) 0.8573(7) 0.1120(4)
C81 C 0.4236(5) 1.0153(5) 0.0689(4)
H42 H 0.42250 1.05080 0.06970
C82 C -0.0202(5) 0.7957(4) 0.6795(3)
H43 H -0.03350 0.80160 0.70860
C83 C 0.2015(5) 1.1595(5) 0.7479(4)
H44 H 0.21300 1.17920 0.72810
O28 O 0.2622(4) 1.1643(3) 0.2583(3)
C84 C 0.1746(6) 0.8156(5) 0.2351(4)
H45 H 0.21590 0.81110 0.22240
H46 H 0.16010 0.78940 0.25140
C85 C 0.2262(5) 0.9768(6) 0.2708(4)
C86 C 0.2560(5) 1.1074(5) 0.2413(4)
C87 C 0.0645(6) 0.6027(5) 0.6168(4)
H47 H 0.02130 0.60650 0.61970
C88 C 0.1946(7) 0.5914(4) 0.6057(4)
O29 O -0.1560(6) 0.5319(3) 0.6754(3)
C89 C 0.3221(6) 1.0986(5) 0.6135(4)
H48 H 0.33740 1.11690 0.59310
C90 C 0.2588(5) 0.6947(5) 0.0826(3)
H49 H 0.24350 0.65930 0.05740
C91 C 0.2117(5) 1.1608(5) 0.8256(4)
H50 H 0.22900 1.18120 0.85690
C92 C 0.1707(5) 0.8450(4) 0.7440(3)
H51 H 0.16090 0.81940 0.76090
H52 H 0.12700 0.84410 0.73150
C93 C 0.0595(7) 0.7363(4) 0.1248(4)
C94 C 0.1323(7) 0.5214(4) 0.2052(4)
H53 H 0.11770 0.49570 0.17460
C95 C 0.3803(6) 0.9556(6) 0.3119(4)
H54 H 0.36980 0.92960 0.32680
C96 C 0.2184(8) 0.5736(5) 0.2719(4)
C97 C 0.4084(6) 0.9566(5) 0.7381(5)
C98 C 0.0851(5) 0.8146(4) 0.5407(3)
H55 H 0.09930 0.81050 0.51200
C99 C 0.2237(6) 0.8085(5) 0.9015(4)
H56 H 0.26370 0.81270 0.91840
C100 C 0.2469(5) 1.0732(5) 0.2660(4)
H57 H 0.24450 1.08800 0.29750
C101 C 0.1852(7) 0.6317(4) 0.6479(4)
C102 C 0.1236(8) 0.8135(5) 0.4091(4)
H58 H 0.08920 0.82170 0.42630
C103 C 0.3694(5) 0.8521(5) 0.7995(3)
H59 H 0.32270 0.84080 0.80690
H60 H 0.39960 0.88130 0.82740
C104 C 0.2625(8) 0.5904(5) 0.6034(4)
C105 C 0.1510(6) 1.0688(5) 0.8370(4)
C106 C 0.0615(5) 1.0035(4) 0.2397(3)
H61 H 0.05810 1.02970 0.26820
C107 C 0.2978(8) 0.6662(5) 0.6767(4)
C108 C -0.1088(8) 0.5821(5) 0.1046(4)
N42 N 0.2382(6) 0.7312(4) 0.8335(3)
H62 H 0.21760 0.70720 0.80630
N43 N 0.0492(8) 0.6455(4) 0.8522(4)
C109 C -0.0406(7) 0.5809(4) 0.1109(4)
C110 C 0.2001(8) 0.5395(5) 0.2241(4)
O30 O -0.2682(5) 0.6277(3) 0.2867(3)
C111 C 0.3934(6) 1.0219(5) -0.0155(3)
H63 H 0.43460 1.05610 -0.00090
H64 H 0.35510 1.02820 0.00070
C112 C 0.1442(6) 1.0295(5) 0.4762(3)
H65 H 0.18580 1.03520 0.49480
H66 H 0.13470 1.06560 0.48730
C113 C -0.1070(7) 0.7018(5) 0.2144(4)
C114 C 0.2804(7) 0.7737(5) 0.3348(4)
C115 C 0.4243(5) 1.0628(6) 0.2373(4)
C116 C 0.1183(6) 0.7576(5) 0.1614(4)
H67 H 0.11830 0.72490 0.16910
H68? H 0.16040 0.76940 0.14850
C117 C 0.1682(8) 0.5902(5) 0.2964(4)
C118 C -0.1130(8) 0.5929(5) 0.2631(4)
C119 C 0.3559(6) 0.8713(6) 0.2381(4)
C120 C 0.1925(5) 0.8783(4) 0.2697(3)
H69 H 0.15250 0.88230 0.28450
H70 H 0.22940 0.88690 0.29340
O31 O -0.0666(5) 0.9402(4) 0.6463(3)
C121 C -0.0141(9) 0.6299(4) 0.8219(4)
C122 C 0.4215(5) 0.9171(6) 0.0279(4)
C123 C 0.0955(6) 0.5852(4) 0.1271(4)
H71 H 0.14030 0.58580 0.13200
C124 C -0.0137(8) 0.5461(4) 0.0765(4)
H72 H -0.04080 0.52080 0.04820
C125 C 0.3599(8) 0.7112(6) 0.7133(4)
C126 C 0.3165(7) 0.6266(5) 0.6384(4)
H73 H 0.36100 0.62530 0.63730
C127 C 0.1250(8) 0.8357(5) 0.9000(4)
H74 H 0.09860 0.85750 0.91530
O32 O 0.0691(4) 0.4887(3) 0.6533(3)
C128 C 0.0761(7) 0.5648(4) 0.5752(3)
H75 H 0.03970 0.54310 0.55100
C129 C 0.4494(6) 1.0129(6) 0.7489(5)
H76 H 0.47460 1.03580 0.77810
C130 C 0.4159(5) 0.9691(6) 0.0280(4)
O33 O 0.3367(5) 0.7570(4) 0.8814(3)
O34 O -0.1015(5) 0.8487(4) 0.6201(3)
N44 N 0.1373(10) 0.6374(6) 0.3736(4)
C131 C 0.1828(9) 0.8410(5) 0.9224(4)
H77 H 0.19670 0.86710 0.95290
C132 C -0.1833(8) 0.5882(5) 0.2581(4)
C133 C 0.3977(5) 1.0137(7) 0.3357(4)
C134 C -0.0929(10) 0.5466(5) 0.6990(5)
C135 C 0.2784(6) 0.6958(5) 0.1230(4)
H78 H 0.27530 0.66110 0.12620
C136 C 0.4334(5) 1.0054(6) 0.1096(4)
C137 C -0.1993(8) 0.6336(6) 0.2926(5)
C138 C 0.1384(8) 0.5587(5) 0.5691(4)
H79 H 0.14440 0.53320 0.54120
C139 C 0.3472(5) 1.1272(4) 0.6591(4)
H80 H 0.37780 1.16550 0.66950
C140 C 0.0553(8) 0.6943(5) 0.0814(5)
H81 H 0.08980 0.67820 0.07440
C141 C 0.3719(6) 0.9407(6) 0.6627(4)
C142 C -0.0616(7) 0.8433(6) 0.4910(4)
H82 H -0.08260 0.80960 0.46490
C143 C 0.4121(5) 1.0531(6) 0.3123(4)
C144 C 0.2683(5) 1.0891(5) 0.1181(4)
H83 H 0.27150 1.10970 0.09900
C145 C -0.1430(8) 0.5008(5) 0.1978(4)
H84 H -0.13080 0.47050 0.17770
C146 C 0.0818(6) 0.8808(4) 0.1152(3)
H85 H 0.07270 0.84450 0.11910
H86 H 0.12830 0.89420 0.10890
H87 H 0.05010 0.87520 0.08990
C147 C 0.2067(10) 0.5469(6) 0.7119(5)
C148 C -0.1354(7) 0.6016(6) 0.7669(5)
H88 H -0.17760 0.59160 0.74960
C149 C 0.0230(6) 0.9409(5) 0.5257(4)
C150 C 0.1937(8) 0.8445(5) 0.4284(4)
H89 H 0.20420 0.87370 0.45780
C151 C 0.4345(6) 1.0524(7) 0.1548(4)
C152 C -0.0803(6) 0.8458(5) 0.5345(4)
H90 H -0.11460 0.81410 0.53700
C153 C 0.4437(6) 0.8619(6) 0.0712(4)
C154 C -0.0388(10) 0.5288(5) 0.6820(4)
H91 H -0.04400 0.50470 0.65110
C155 C 0.4022(6) 0.7858(5) 0.3333(4)
H92 H 0.40610 0.79560 0.30620
H93 H 0.39260 0.74410 0.32340
C156 C 0.2793(9) 0.7100(6) 0.5657(5)
H94 H 0.30410 0.69270 0.54410
C157 C 0.2453(7) 0.8338(5) 0.4065(4)
H95 H 0.29100 0.85400 0.42040
C158 C -0.0126(7) 0.8904(6) 0.4873(4)
H96 H -0.00260 0.88880 0.45810
C159 C -0.1322(6) 0.6195(5) 0.1377(4)
H97 H -0.17600 0.62110 0.13360
C160 C 0.2371(6) 0.4933(5) 0.1519(4)
H98 H 0.21730 0.51300 0.13730
H99 H 0.20460 0.45400 0.14430
C161 C 0.1555(7) 1.0132(7) 0.4246(4)
H100 H 0.11310 1.00940 0.40730
C162 C 0.3127(8) 0.7504(5) 0.6089(5)
C163 C 0.2281(5) 1.1880(5) 0.7949(4)
H101 H 0.25780 1.22660 0.80580
C164 C -0.0209(8) 0.5973(4) 0.7731(4)
C165 C 0.4383(6) 1.1208(6) 0.2565(4)
H102 H 0.44650 1.14360 0.23880
C166 C 0.4154(6) 0.8182(6) -0.0121(4)
H103 H 0.40680 0.78550 -0.03930
C167 C -0.0857(8) 0.5820(5) 0.7459(5)
C168 C 0.0794(10) 0.5269(6) 0.6913(5)
C169 C 0.2526(7) 1.1902(5) 0.3062(4)
H104 H 0.28600 1.18750 0.32640
H105 H 0.20660 1.16980 0.31070
C170 C 0.1617(6) 1.0692(5) 0.9138(3)
H106 H 0.17800 1.03650 0.90340
H107 H 0.11230 1.05390 0.91410
C171 C 0.4328(6) 0.8152(5) 0.0295(4)
H108 H 0.43720 0.78100 0.02960
C172 C 0.2115(6) 0.6929(4) -0.0493(3)
H109 H 0.24750 0.72440 -0.05370
H110 H 0.16700 0.69560 -0.05610
C173 C -0.1491(8) 0.6793(5) 0.3249(4)
H111 H -0.15960 0.70940 0.34670
C174 C 0.3917(6) 0.7990(5) 0.7827(4)
H112 H 0.43560 0.80890 0.77130
H113 H 0.39800 0.78770 0.80830
C175 C 0.1073(5) 1.0373(5) 0.5626(3)
H114 H 0.13970 1.07080 0.56140
C176 C 0.1889(8) 0.6249(5) 0.3457(5)
C177 C 0.0196(6) 0.7023(4) 0.4670(3)
H115 H 0.06820 0.70880 0.46510
H116 H 0.00580 0.72690 0.45470
C178 C 0.0531(7) 0.5495(5) 0.0848(4)
H117 H 0.07110 0.52710 0.06120
C179 C 0.4142(7) 0.9967(6) 0.6720(5)
H118 H 0.41810 1.01030 0.64820
C180 C 0.3862(7) 1.0017(6) 0.4087(3)
H119 H 0.41270 0.97580 0.40120
H120 H 0.33740 0.97820 0.40150
C181 C -0.2311(6) 0.5404(6) 0.2237(5)
H121 H -0.27730 0.53730 0.22150
C182 C 0.4108(5) 0.8677(6) -0.0143(4)
H122 H 0.40080 0.86970 -0.04260
C183 C 0.3244(11) 0.5802(6) 0.7418(5)
C184 C 0.1719(6) 0.7192(4) 0.5879(4)
H123 H 0.12440 0.70870 0.58080
C185 C 0.3068(9) 0.6723(6) 0.8112(4)
C186 C 0.2948(8) 0.7238(5) 0.8460(5)
C187 C 0.4818(9) 1.2688(6) 0.8081(5)
H124 H 0.45060 1.27510 0.78820
C188 C -0.2118(8) 0.4981(6) 0.1933(4)
H125 H -0.24420 0.46730 0.16940
C189 C 0.4400(6) 1.1465(6) 0.3070(5)
H126 H 0.45040 1.18650 0.32190
C190 C -0.0228(9) 0.6400(5) 0.4416(4)
H127 H -0.01310 0.63090 0.40970
C191 C 0.4265(6) 1.1125(7) 0.3315(4)
H128 H 0.42700 1.13000 0.36310
C192 C -0.0004(11) 0.6772(5) 0.0496(5)
H129 H -0.00280 0.65050 0.02000
C193 C 0.3036(7) 0.4917(6) 0.1362(4)
H130 H 0.29470 0.46990 0.10270
C194 C -0.1245(8) 0.6357(5) 0.8132(5)
H131 H -0.15770 0.65100 0.82640
C195 C -0.0670(7) 0.8073(5) 0.8254(4)
H132 H -0.09470 0.76610 0.81170
H133 H -0.05790 0.82200 0.80090
O35 O 0.4427(6) 0.8112(6) 0.1152(3)
C196 C 0.2143(9) 0.6359(5) -0.0792(3)
H134 H 0.20600 0.63240 -0.11110
C197 C 0.4521(6) 1.0347(6) 0.7153(7)
H135 H 0.47810 1.07340 0.72100
C198 C 0.2872(7) 0.5922(5) 0.2940(5)
H136 H 0.32080 0.58200 0.27690
C199 C 0.4328(6) 1.2093(5) 0.7998(4)
H137 H 0.45750 1.18620 0.80590
H138 H 0.39820 1.21160 0.82030
O36 O 0.5068(6) 0.8997(5) 0.1406(3)
C200 C -0.0533(8) 0.6985(6) 0.0604(5)
H139 H -0.09220 0.68530 0.03870
C201 C 0.4043(10) 1.0413(7) 0.4586(4)
H140 H 0.38260 1.07100 0.46530
C202 C -0.0478(8) 0.7413(5) 0.1056(4)
C203 C -0.2143(7) 0.5471(5) 0.0546(4)
H141 H -0.21050 0.58480 0.05410
H142 H -0.24150 0.54110 0.07850
C204 C -0.1458(8) 0.5436(7) 0.6039(4)
H143 H -0.09800 0.56830 0.61770
C205 C 0.2106(11) 0.6958(5) 0.5549(5)
H144 H 0.18860 0.67020 0.52530
C206 C 0.4686(7) 0.8189(7) 0.3661(5)
H145 H 0.50500 0.81060 0.34800
C207 C 0.1648(9) 0.9597(7) 0.4058(5)
H146 H 0.16940 0.95080 0.37370
H147 H 0.12570 0.92980 0.40870
H148 H 0.20590 0.96160 0.42190
C208 C 0.2741(12) 0.4949(6) 0.6725(5)
H149 H 0.27780 0.46360 0.64780
C209 C 0.2554(10) 0.6410(5) 0.3658(5)
H150 H 0.26760 0.66330 0.39730
C210 C 0.3325(10) 0.5325(7) 0.7037(6)
H151 H 0.37490 0.52740 0.70040
C211 C 0.1582(8) 0.5856(6) -0.0742(4)
H152 H 0.16190 0.54950 -0.09440
H153 H 0.11380 0.58690 -0.08210
H154 H 0.16310 0.58850 -0.04280
C212 C 0.3773(8) 1.0111(7) -0.0665(4)
H155 H 0.41800 1.00680 -0.08110
C213 C 0.3704(9) 0.6670(6) 0.8123(5)
H156 H 0.40490 0.69280 0.83700
C214 C 0.3321(9) 0.4970(8) 0.5116(5)
H157 H 0.31100 0.50420 0.48710
O37 O 0.0906(7) 0.6468(6) 0.3625(4)
C215 C 0.4850(6) 0.8841(6) 0.3819(5)
H158 H 0.48400 0.89430 0.35540
H159 H 0.53020 0.90440 0.39980
H160 H 0.45130 0.89500 0.40040
O38 O 0.0423(6) 0.6561(5) 0.8929(3)
C216 C 0.3041(8) 0.6253(6) 0.3407(5)
H161 H 0.34900 0.63700 0.35520
C217 C 0.1966(9) 1.1091(7) 0.9609(4)
H162 H 0.24600 1.12590 0.95970
O39 O 0.1487(7) 0.6514(9) 0.4110(5)
C218 C 0.3838(11) 0.6241(9) 0.7773(6)
C219 C -0.0576(11) 0.9061(8) 0.8847(5)
H163 H -0.03990 0.92170 0.86210
H164 H -0.01980 0.90830 0.90430
H165 H -0.08350 0.92820 0.90300
C220 C 0.3179(9) 0.9594(6) -0.0929(5)
H166 H 0.31450 0.95450 -0.12480
H167 H 0.27650 0.96400 -0.08110
H168 H 0.32350 0.92570 -0.09010
C221 C 0.2623(10) 1.2535(7) 0.3169(6)
H169 H 0.30840 1.27290 0.31100
C222 C 0.1884(10) 1.0773(7) 0.9934(4)
H170 H 0.21200 1.04970 0.98420
H171 H 0.14020 1.05700 0.99250
H172 H 0.20780 1.10490 1.02430
C223 C -0.1696(7) 0.5015(5) 0.6255(5)
H173 H -0.21880 0.48020 0.61570
H174 H -0.14570 0.47370 0.61610
O40 O 0.7115(8) 0.6508(7) 0.1507(6)
C224 C 0.2855(10) 0.6318(6) -0.0725(5)
H175 H 0.28490 0.59390 -0.09240
H176 H 0.29710 0.63760 -0.04090
H177 H 0.31920 0.66130 -0.07990
C225 C -0.1024(6) 0.7670(5) 0.1200(4)
H178 H -0.08890 0.79450 0.15140
H179 H -0.14510 0.73650 0.11770
H180 H -0.10860 0.78640 0.10030
C226 C 0.3317(6) 0.8999(5) 0.6193(4)
H181 H 0.30550 0.86410 0.62240
H182 H 0.36180 0.89250 0.59660
H183 H 0.30080 0.91570 0.60980
C227 C 0.3692(7) 1.0668(6) -0.0674(4)
H184 H 0.41030 1.09950 -0.05140
H185 H 0.33030 1.07260 -0.05260
H186 H 0.36180 1.06300 -0.09890
C228 C 0.2109(9) 0.5011(6) 0.6760(5)
H187 H 0.17230 0.47480 0.65440
O41 O 0.4462(9) 0.6178(5) 0.7718(4)
C229 C -0.1058(10) 0.8408(9) 0.8597(5)
H188 H -0.14690 0.83940 0.84270
C230 C 0.3395(7) 0.5481(5) 0.5575(4)
H189 H 0.35800 0.54160 0.58290
H190 H 0.37040 0.58440 0.55660
C231 C 0.3356(8) 0.4590(7) 0.1583(5)
H191 H 0.37870 0.45850 0.14720
H192 H 0.30430 0.41960 0.15000
H193 H 0.34370 0.47870 0.19130
O42 O 0.9942(7) 0.8056(4) 0.9998(4)
C232 C 0.3887(7) 0.7707(5) 0.6218(4)
H194 H 0.40150 0.79800 0.65330
H195 H 0.41150 0.78940 0.60200
H196 H 0.40240 0.73790 0.61840
C233 C 0.5339(8) 1.2679(6) 0.7749(6)
H197 H 0.56320 1.24820 0.78040
H198 H 0.56160 1.30720 0.77940
H199 H 0.51030 1.24770 0.74380
C234 C -0.1876(8) 0.5818(6) 0.6117(5)
H200 H -0.18230 0.60460 0.64420
H201 H -0.23540 0.55830 0.60060
H202 H -0.17230 0.60750 0.59550
C235 C 0.2139(7) 1.0652(6) 0.4208(4)
H203 H 0.20190 1.09970 0.43280
H204 H 0.22000 1.05690 0.38910
H205 H 0.25610 1.07130 0.43840
C236 C 0.3534(8) 0.5513(7) 0.1454(5)
H206 H 0.39610 0.54870 0.13490
H207 H 0.36170 0.57430 0.17790
H208 H 0.33450 0.56950 0.12920
F1? F 0.5998(7) 0.3500(6) 0.4976(5)
C237 C 0.0009(11) 0.6002(5) 0.4586(5)
H209 H -0.02610 0.56020 0.44040
H210 H -0.00500 0.60860 0.49040
H211 H 0.04880 0.60670 0.45560
C238 C -0.0985(10) 0.6316(8) 0.4391(4)
H212 H -0.12510 0.59120 0.42180
H213 H -0.10830 0.65500 0.42410
H214 H -0.11040 0.64310 0.46980
O43 O 0.0231(10) 0.9300(6) 0.0382(5)
C239 C 0.375(1) 1.0004(8) 0.4850(4)
H215 H 0.32540 0.98590 0.47910
H216 H 0.39010 1.02190 0.51750
H217 H 0.39150 0.96820 0.47460
C240 C 1.0504(10) 0.7820(7) 0.9893(6)
C241 C 0.2092(10) 1.2565(7) 0.2855(6)
H218 H 0.21570 1.23920 0.25400
H219 H 0.21420 1.29660 0.29270
H220 H 0.16370 1.23570 0.28970
C242 C 0.4720(9) 0.7989(8) 0.4028(6)
H221 H 0.46110 0.75740 0.39010
H222 H 0.43930 0.80840 0.42300
H223 H 0.51770 0.81760 0.41990
C243 C 0.4826(12) 1.0698(8) 0.4691(6)
H224 H 0.49560 1.09770 0.50040
H225 H 0.49880 1.08920 0.44850
H226 H 0.50280 1.04040 0.46510
C244 C -0.250(1) 0.4985(8) 0.0075(6)
H227 H -0.26020 0.46180 0.01210
C245 C -0.1463(9) 0.5096(7) 0.5521(5)
H228 H -0.11550 0.48820 0.54880
H229 H -0.13160 0.53660 0.53690
H230 H -0.19230 0.48300 0.53840
C246 C -0.3202(9) 0.5023(8) -0.0034(5)
H231 H -0.34770 0.49760 0.02040
H232 H -0.34340 0.47200 -0.03260
H233 H -0.31370 0.53970 -0.00470
C247 C -0.1280(12) 0.8133(9) 0.8942(7)
H234 H -0.15730 0.77340 0.87840
H235 H -0.15290 0.83410 0.91510
H236 H -0.08790 0.81500 0.91130
C248 C -0.2914(9) 0.6737(7) 0.3159(6)
H237 H -0.25970 0.71170 0.31870
H238 H -0.29430 0.67270 0.34640
C249 C 0.2838(9) 0.4389(7) 0.5128(5)
H239 H 0.23900 0.44120 0.51810
H240 H 0.30260 0.43150 0.53730
H241 H 0.27980 0.40770 0.48380
C250 C 0.1669(10) 1.1590(7) 0.9769(5)
H242 H 0.19230 1.18790 1.00610
H243 H 0.11910 1.14360 0.98010
H244 H 0.17090 1.17660 0.95450
C251 C 0.2577(10) 1.2824(6) 0.3679(5)
H245 H 0.29470 1.28170 0.38630
H246 H 0.21420 1.26160 0.37470
H247 H 0.26130 1.32210 0.37480
C252 C -0.2149(11) 0.4938(10) -0.0264(7)
H248 H -0.23980 0.45850 -0.05220
H249 H -0.17100 0.49270 -0.01720
H250 H -0.20780 0.52670 -0.03490
C253 C -0.3620(19) 0.6621(18) 0.2925(11)
H251 H -0.36330 0.65890 0.26030
C254 C 0.4035(10) 0.4968(7) 0.5013(7)
H252 H 0.43130 0.53440 0.50190
H253 H 0.39980 0.46750 0.47140
H254 H 0.42480 0.48840 0.52420
C255 C 0.483(2) 1.3052(8) 0.8359(17)
H255 H 0.45160 1.29360 0.85570
H256 H 0.46980 1.33090 0.82520
H257 H 0.52900 1.32490 0.85260
C256 C 0.5134(16) 0.6610(13) 0.7981(9)
H258 H 0.51530 0.65850 0.82820
H259 H 0.51050 0.69900 0.80320
C257 C 0.587(2) 0.6637(17) 0.7827(15)
H260 H 0.57050 0.65260 0.75010
C258 C -0.410(3) 0.598(3) 0.299(2)
H261 H -0.39620 0.56620 0.28040
H262 H -0.45850 0.58840 0.29040
H263 H -0.40230 0.60270 0.33110
C259 C -0.3841(16) 0.7107(12) 0.3239(10)
H264 H -0.42880 0.70670 0.31110
H265 H -0.35120 0.74770 0.32670
H266 H -0.38640 0.70860 0.35380
O44 O 0.3605(15) 0.8007(8) 0.5145(7)
O45 O 0.6058(10) 0.7580(12) 0.0827(7)
C260 C 0.6226(16) 0.8044(14) 0.0753(16)
O46 O 0.4705(13) 0.6847(10) 0.0167(9)
O47 O 0.6865(13) 0.6967(9) 0.0896(9)
C261 C 0.0684(16) 0.9452(12) 0.0093(9)
O48 O 0.4677(19) 0.1871(11) 0.1039(8)
O49 O 0.4918(10) 0.3316(14) 0.3474(8)
O50 O 0.9334(13) 0.5742(8) 0.9281(7)
C262 C 0.7585(18) 0.8322(17) 0.4467(17)
C263 C 0.622(3) 0.7291(15) 0.791(2)
H267 H 0.60220 0.73700 0.76700
H268 H 0.67070 0.73800 0.79000
H269 H 0.61450 0.75280 0.82040
C264 C 0.297(2) 0.8013(18) 0.4938(13)
C265 C 0.708(2) 0.675(3) 0.043(2)
O51 O 0.453(3) 0.294(2) 0.4076(19)
C266 C 0.413(2) 0.6584(17) 0.0374(16)
F2? F 0.621(2) 0.2930(18) 0.5254(15)
F3? F 0.6110(15) 0.4078(16) 0.5707(12)
C267 C 0.669(2) 0.5948(17) 0.1533(17)
C268 C 0.410(2) 0.163(2) 0.0638(12)
C269 C 0.573(2) 0.5997(18) 0.7771(16)
H270 H 0.53740 0.57390 0.75160
H271 H 0.55930 0.59470 0.80490
H272 H 0.61480 0.59070 0.77130
B1? B 0.6115(14) 0.3438(15) 0.5523(7)
O52 O 0.238(2) 0.269(2) 0.4896(15)
O53 O 0.780(4) 0.8009(14) 0.4105(12)
O54 O 0.253(4) 0.277(5) 0.557(3)
O55 O 0.587(4) 0.449(5) 0.118(3)
O56 O 0.491(7) 0.454(6) 0.364(3)
O57 O 0.512(3) 0.546(4) 0.059(2)
O58 O 0.651(6) 0.874(6) 0.466(4)
O59? O 0.620(4) 0.7946(19) 0.540(3)
C270? C 0.696(5) 0.830(5) 0.5870(19)
C271 C 0.633(6) 0.814(4) 0.466(2)
C272? C 0.522(5) 0.785(3) 0.525(3)
C273 C 0.442(4) 0.339(2) 0.447(2)
O60 O 0.364(5) 0.491(3) 0.346(3)
O61 O 0.452(4) 0.428(5) 0.0443(17)
C274 C 0.568(3) 0.467(3) 0.167(3)
C275 C 0.362(6) 0.468(6) 0.299(3)
O62 O 0.568(4) 0.596(3) 0.417(3)
O63 O 0.577(6) 0.717(5) 0.9433(16)
C276 C 0.435(6) 0.422(4) 0.374(3)
F4? F 0.6996(12) 0.3775(11) 0.5362(8)
F5 F 0.8452(5) 0.7201(4) 0.9888(3)
F6 F 0.8071(5) 0.6647(4) 0.9043(3)
F7 F 0.8405(5) 0.6304(5) 0.9427(3)
B2 B 0.8492(8) 0.6887(8) 0.9463(6)
F8 F 0.7581(4) 0.6758(3) 0.9370(3)
#END
