
###########################################################################
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#                 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
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#  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_HOGMUM
_audit_creation_date 2009-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOGMUM
_database_code_depnum_ccdc_archive 'CCDC 678952'
_chemical_formula_sum 'C132 H160 Fe1 N24 O33'
_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 13.866(3)
_cell_length_b 29.614(6)
_cell_length_c 33.867(7)
_cell_angle_alpha 89.87(3)
_cell_angle_beta 89.82(3)
_cell_angle_gamma 89.55(3)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.64
H 0.23
Fe 1.34
N 0.60
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.57900(14) 0.23217(5) 0.23985(7)
Fe2 Fe 0.57955(14) 0.73248(5) 0.26025(7)
N1 N 0.5441(6) 0.7823(3) 0.3081(3)
N2 N 0.4091(7) 0.3527(2) 0.2198(3)
H1 H 0.43660 0.35210 0.24250
O1 O 0.6872(6) 0.4155(2) 0.2943(3)
O2 O 0.3739(6) 0.3937(3) 0.1646(3)
O3 O 0.2584(6) 0.5465(2) 0.3452(3)
O4 O 0.6851(6) -0.0861(2) 0.2067(3)
O5 O 0.7852(6) 0.0721(2) 0.1580(3)
O6 O 1.0363(7) 0.1662(3) 0.2268(3)
O7 O 0.7838(6) 0.5728(2) 0.3430(3)
N3 N 0.4099(7) 0.8513(3) 0.2811(4)
H2 H 0.43520 0.85000 0.25790
N4 N 0.4328(11) 0.6990(3) 0.2709(5)
N5 N 0.6055(7) 0.1854(3) 0.1893(3)
N6 N 0.9725(8) 0.5538(3) 0.2503(3)
O8 O 1.0244(6) 0.5306(3) 0.3698(3)
N7 N 0.3527(7) 0.8509(3) 0.1432(4)
N8 N 0.7525(7) 0.1171(3) 0.2118(4)
H3 H 0.72840 0.11780 0.23520
N9 N 0.7157(8) 0.2697(3) 0.2247(4)
N10 N 0.6059(8) 0.6859(3) 0.3135(3)
N11 N 0.5351(9) 0.2805(3) 0.1900(3)
C1 C 0.4232(9) 0.4349(4) 0.2240(6)
O9 O 0.3745(7) 0.8940(2) 0.3340(4)
N12 N 0.4343(8) 0.4293(3) 0.2620(4)
N13 N 0.3504(7) 0.3516(3) 0.3579(4)
O10 O 0.4725(7) 0.5537(3) 0.2035(3)
O11 O 0.4896(7) 0.9325(2) 0.0915(3)
C2 C 0.7599(8) 0.5775(3) 0.3077(5)
O12 O 0.2577(7) 1.0479(2) 0.1540(3)
C3 C 0.6987(11) 0.2988(3) 0.1994(4)
C4 C 0.3983(9) 0.8916(3) 0.2983(5)
N14 N 0.8326(8) 0.6253(3) 0.1603(4)
N15 N 0.7279(7) 0.5428(3) 0.2448(5)
N16 N 0.7524(7) 0.6166(3) 0.2902(3)
H4 H 0.73180 0.61660 0.26630
C5 C 0.4206(9) 0.9326(3) 0.2784(5)
N17 N 0.9733(7) 0.0548(3) 0.2484(4)
O13 O 0.9030(7) 0.4172(3) 0.1709(3)
C6 C 0.4364(9) 0.1691(3) 0.1951(5)
N18 N 0.7245(8) 0.0552(3) 0.3333(4)
H5 H 0.73930 0.07340 0.31440
O14 O 0.4897(6) 0.4331(2) 0.4075(3)
C7 C 0.7071(8) 0.8000(4) 0.3033(4)
N19 N 0.1939(8) 0.9063(4) 0.2297(4)
C8 C 0.7008(7) 0.4575(3) 0.2802(3)
C9 C 0.7753(10) 0.6597(3) 0.3071(5)
H6 H 0.78770 0.68080 0.28580
H7 H 0.83440 0.65660 0.32220
C10 C 0.6901(8) 0.4614(3) 0.2383(4)
N20 N 0.9511(9) 0.1377(3) 0.2785(4)
H8 H 0.92760 0.11300 0.28760
N21 N 0.1928(8) 0.4075(4) 0.2697(4)
N22 N 0.8367(8) 0.1265(3) 0.3398(3)
C11 C 0.7020(9) 0.4087(3) 0.3347(5)
H9 H 0.65780 0.42750 0.34990
H10 H 0.76750 0.41680 0.34170
C12 C 0.8845(9) 0.6664(4) 0.1596(4)
C13 C 0.7796(10) 0.1576(4) 0.1940(4)
H11 H 0.83860 0.15240 0.17920
H12 H 0.79410 0.17920 0.21460
N23 N 0.4344(7) 0.9301(3) 0.2386(4)
C14 C 0.4358(9) 0.6686(4) 0.3027(5)
C15 C 0.7392(9) 0.5360(4) 0.2839(5)
C16 C 0.3996(10) 0.3904(4) 0.2008(5)
C17 C 0.7031(9) 0.5047(4) 0.2229(4)
N24 N 0.441(1) 0.1989(3) 0.2270(4)
O15 O 1.0265(6) 0.0304(3) 0.1297(3)
O16 O 0.4741(6) 1.0542(2) 0.2958(3)
O17 O 0.1360(7) 0.2912(3) 0.2558(4)
C18 C 0.6871(9) -0.0391(3) 0.2620(5)
O18 O 0.9053(7) -0.0826(3) 0.3296(3)
C19 C 0.4581(8) 0.5117(3) 0.2201(4)
N25 N 0.7273(6) 0.0423(3) 0.2560(4)
O19 O 0.1393(7) 0.7924(3) 0.2450(4)
O20 O 0.1070(8) 0.3610(3) 0.3603(4)
C20 C 0.9928(9) 0.6338(3) 0.2585(4)
N26 N 0.1911(7) 0.4418(3) 0.3889(3)
O21 O 1.0383(8) 0.6664(3) 0.2737(3)
N27 N 0.7184(8) 0.7683(3) 0.2738(4)
C21 C 1.0120(8) 0.5824(4) 0.3159(4)
H13 H 1.02490 0.60730 0.33170
C22 C 0.9868(8) 0.5029(4) 0.3070(3)
C23 C 0.7016(8) 0.0062(4) 0.2780(5)
C24 C 0.6842(9) 0.3580(3) 0.3440(4)
H14 H 0.61790 0.35070 0.33670
C25 C 0.8896(10) 0.7874(5) 0.2682(6)
H15 H 0.95000 0.78010 0.25800
C26 C 0.4448(10) 0.2886(4) 0.1728(5)
H16 H 0.42020 0.26040 0.16240
H17 H 0.45270 0.30920 0.15070
C27 C 0.7004(9) -0.0425(3) 0.2201(4)
C28 C 0.4078(9) 0.3672(3) 0.3880(6)
C29 C 0.4585(8) 1.0107(3) 0.2781(4)
C30 C 0.700(1) 0.6792(5) 0.3331(6)
H18 H 0.72200 0.70810 0.34290
H19 H 0.69130 0.65940 0.35560
N28 N 0.9530(7) 0.6367(3) 0.2224(4)
H20 H 0.93410 0.61100 0.21350
O22 O 0.1077(8) 0.8611(3) 0.1393(5)
N29 N 0.1938(7) 0.9427(3) 0.1121(3)
C31 C 0.1917(8) 0.4205(4) 0.4226(5)
C32 C 0.4534(8) 0.9118(4) 0.1196(5)
C33 C 0.6689(10) -0.0230(4) 0.3429(5)
H21 H 0.65930 -0.01830 0.36970
C34 C 0.6719(10) 0.4769(4) 0.1544(5)
H22 H 0.66910 0.48190 0.12730
C35 C 0.7279(8) 0.4934(3) 0.3024(4)
H23 H 0.73890 0.49000 0.32930
C36 C 0.996(1) 0.0873(4) 0.2265(5)
C37 C 0.6859(8) -0.1420(3) 0.1566(4)
H24 H 0.61980 -0.14960 0.16450
C38 C 0.3093(11) 0.8103(4) 0.1383(5)
N30 N 0.7260(7) 0.5558(3) 0.1648(4)
H25 H 0.74320 0.57490 0.18240
C39 C 0.8828(9) 0.2893(4) 0.2328(6)
H26 H 0.94080 0.28580 0.24620
C40 C 0.9928(9) 0.1345(4) 0.2434(5)
N31 N 0.2246(7) 0.4770(3) 0.3157(4)
H27 H 0.22220 0.44880 0.32160
C41 C 0.9938(8) 0.5878(3) 0.2744(4)
C42 C 0.5101(8) 0.5443(3) 0.3282(5)
H28 H 0.52830 0.56880 0.34340
N32 N 0.9764(9) 0.5202(3) 0.1269(4)
C43 C 0.7281(10) -0.0070(4) 0.1973(6)
H29 H 0.74030 -0.01050 0.17050
C44 C 0.7500(8) -0.1715(3) 0.1790(5)
H30 H 0.74260 -0.16550 0.20670
H31 H 0.81560 -0.16600 0.17120
H32 H 0.73430 -0.20240 0.17380
C45 C 0.7852(12) 0.3252(4) 0.1868(5)
H33 H 0.77690 0.34660 0.16690
C46 C 0.4355(8) 0.4730(3) 0.2033(4)
H34 H 0.42780 0.47220 0.17600
C47 C 0.9381(9) -0.0693(3) 0.2440(5)
H35 H 0.92100 -0.09300 0.26060
C48 C 0.4931(8) 0.5042(3) 0.3467(4)
H36 H 0.49670 0.50230 0.37410
C49 C 0.4468(9) 0.7905(4) 0.3259(5)
H37 H 0.42090 0.76190 0.33490
H38 H 0.45380 0.80970 0.34880
C50 C 0.3153(12) 0.7831(4) 0.1036(5)
N33 N 1.0997(15) 0.5926(7) 0.1270(6)
C51 C 0.6969(8) 0.0095(3) 0.3223(4)
N34 N 0.9400(8) 0.4853(3) 0.1988(4)
H39 H 0.94460 0.51340 0.19240
C52 C 1.0099(9) 0.5395(5) 0.3316(5)
C53 C 0.6966(10) 0.5103(4) 0.1805(7)
N35 N 0.4489(7) 0.4253(3) 0.3416(3)
H40 H 0.43080 0.40500 0.32510
O23 O 0.3423(7) 0.4874(3) 0.4868(3)
C54 C 0.9788(9) 0.4592(4) 0.3200(4)
H41 H 0.99190 0.45290 0.34630
C55 C 0.9717(9) 0.5108(4) 0.2666(4)
N36 N 0.2370(9) 0.8255(3) 0.1994(4)
H42 H 0.26540 0.85080 0.19520
O24 O 0.3651(9) 0.7786(3) 0.0365(4)
C56 C 0.4001(14) 1.1363(5) 0.3234(7)
H43 H 0.40960 1.16760 0.32940
H44 H 0.33490 1.12820 0.32950
H45 H 0.41250 1.13130 0.29590
C57 C 0.4517(9) 0.4120(4) 0.3793(5)
C58 C 0.9354(9) 0.6731(3) 0.1957(5)
C59 C 0.2729(9) 0.6807(4) 0.2630(5)
H46 H 0.21670 0.68420 0.24830
C60 C 0.2748(11) 0.1810(4) 0.2378(5)
H47 H 0.21830 0.18470 0.25240
C61 C 0.4648(9) 0.4696(3) 0.2817(5)
C62 C 0.6973(10) -0.0908(3) 0.1628(5)
H48 H 0.76040 -0.08070 0.15430
H49 H 0.64810 -0.07390 0.14870
C63 C 0.7382(9) 0.0372(3) 0.2168(4)
N37 N 0.9382(7) -0.0144(3) 0.2989(3)
H50 H 0.94560 0.01370 0.30440
C64 C 0.3709(8) 0.3085(3) 0.2014(4)
H51 H 0.35760 0.28680 0.22220
H52 H 0.31110 0.31470 0.18760
C65 C 0.1813(8) 0.8248(3) 0.2328(5)
C66 C 0.7296(10) 0.5708(5) 0.1283(5)
N38 N 0.0779(15) 0.8653(4) 0.1032(6)
C67 C 0.2417(9) 0.5052(4) 0.3464(4)
O25 O 0.3667(8) 0.2787(3) 0.4627(4)
C68 C 0.2446(12) 0.9332(4) 0.0444(6)
C69 C 0.8023(11) 0.2633(3) 0.2431(4)
H53 H 0.80810 0.24140 0.26260
C70 C 0.6509(8) -0.0671(3) 0.3276(4)
H54 H 0.63210 -0.09080 0.34380
C71 C 0.4327(9) 0.9767(4) 0.2958(5)
H55 H 0.41980 0.97950 0.32260
O26 O 0.3406(7) 0.9902(3) 0.0130(3)
C72 C 0.763(1) 0.0768(4) 0.1935(6)
C73 C 0.2416(9) 1.0031(5) 0.1553(5)
N39 N 0.2354(9) 0.3254(4) 0.2970(5)
H56 H 0.26790 0.34980 0.29960
C74 C 0.7524(10) 0.3294(4) 0.3195(5)
H57 H 0.74000 0.33460 0.29200
H58 H 0.74290 0.29810 0.32560
H59 H 0.81780 0.33750 0.32530
C75 C 0.1709(8) 0.3712(5) 0.2482(5)
C76 C 0.9382(7) 0.4308(3) 0.2541(4)
H60 H 0.92300 0.40780 0.23660
C77 C 0.4047(10) 0.8676(3) 0.1115(4)
C78 C 0.2561(9) 0.7926(4) 0.1711(5)
C79 C 1.0175(9) 0.0837(4) 0.1841(4)
H61 H 1.03380 0.10850 0.16860
C80 C 0.4709(8) 0.4670(3) 0.3252(5)
O27 O -0.0187(12) 0.8562(5) 0.1016(5)
C81 C 0.3252(13) 1.0721(5) 0.0074(5)
H62 H 0.28470 1.07460 0.03110
O28 O 0.7019(9) 0.5532(3) 0.0974(4)
C82 C 0.1912(9) 0.4484(5) 0.2494(5)
C83 C 0.9396(8) 0.1752(3) 0.3029(4)
C84 C 0.2103(8) 0.4874(4) 0.2760(3)
C85 C 0.3445(11) 0.7006(4) 0.2540(5)
H63 H 0.33860 0.71990 0.23240
C86 C 0.9862(9) 0.0012(4) 0.1930(4)
C87 C 0.4933(8) 1.0038(3) 0.1562(4)
H64 H 0.50020 1.00160 0.12890
C88 C 0.2207(12) 0.5290(6) 0.2615(5)
H65 H 0.23990 0.55300 0.27720
C89 C 0.3589(11) 0.6477(4) 0.3129(5)
H66 H 0.36250 0.62790 0.33420
C90 C 0.7867(8) 0.8270(4) 0.3139(5)
H67 H 0.77870 0.84890 0.33330
C91 C 0.4736(8) 0.5100(4) 0.2634(5)
C92 C 0.6635(9) -0.0729(3) 0.2856(5)
H68 H 0.65480 -0.10140 0.27470
C93 C 0.8745(12) 0.3204(4) 0.2022(5)
H69 H 0.92690 0.33670 0.19290
C94 C 0.4684(11) 0.6070(4) 0.1527(6)
H70 H 0.53420 0.61680 0.15860
C95 C 0.5081(10) 1.0454(4) 0.1731(5)
H71 H 0.52530 1.07030 0.15800
C96 C 0.4594(11) 0.5578(4) 0.1621(5)
H72 H 0.39630 0.54690 0.15460
H73 H 0.50820 0.54040 0.14810
N40 N 0.0755(11) 0.3634(4) 0.3955(5)
C97 C 0.4618(9) 0.9680(3) 0.2192(4)
C98 C 0.1941(9) 0.9201(4) 0.0774(5)
C99 C 0.2921(9) 0.9993(4) 0.0825(6)
H74 H 0.32190 1.02730 0.08370
C100 C 0.4208(10) 0.8452(4) 0.0757(5)
H75 H 0.46080 0.85650 0.05600
O29 O 0.7053(8) 0.0522(3) 0.4027(4)
C101 C 0.1340(11) 0.3795(4) 0.4279(5)
C102 C 0.1801(10) 0.3252(4) 0.2646(5)
C103 C 0.216(1) 0.7485(4) 0.1683(6)
H76 H 0.18260 0.73620 0.18950
C104 C 0.7037(11) 0.1793(5) 0.1657(5)
H77 H 0.69390 0.16000 0.14300
H78 H 0.72620 0.20840 0.15640
C105 C 0.9208(10) -0.0424(5) 0.3311(5)
C106 C 0.6507(9) 0.4337(6) 0.1718(6)
H79 H 0.62970 0.41090 0.15520
C107 C 0.9168(10) 0.7420(4) 0.1357(4)
H80 H 0.90630 0.76530 0.11770
C108 C 0.2425(8) 0.4811(4) 0.3851(4)
C109 C 0.5290(11) 0.6661(3) 0.3235(5)
H81 H 0.51570 0.67570 0.35030
H82? H 0.54540 0.63430 0.32500
C110 C 0.6594(9) 0.4243(4) 0.2104(6)
H83 H 0.64670 0.39550 0.21990
C111 C 0.3814(9) 0.8105(3) 0.3000(4)
H84 H 0.32230 0.81660 0.31450
H85 H 0.36630 0.78870 0.27970
C112 C 0.2458(12) 0.4343(6) 0.4558(5)
C113 C 0.6081(11) 0.3033(5) 0.1838(5)
H86 H 0.58880 0.33410 0.18960
H87? H 0.61760 0.30200 0.15540
C114 C 0.2517(10) 0.2932(4) 0.3285(5)
C115 C 0.8763(10) 0.6980(4) 0.1317(5)
C116 C 0.8045(10) 0.7634(4) 0.2562(5)
H88 H 0.80960 0.74350 0.23500
C117 C 0.9510(9) 0.4227(4) 0.2944(5)
H89 H 0.94160 0.39390 0.30470
C118 C 0.3249(12) 0.5705(4) 0.4931(4)
H90 H 0.28740 0.57430 0.46880
C119 C 0.4552(12) 1.0569(4) 0.3387(5)
H91 H 0.50200 1.03930 0.35350
H92 H 0.39080 1.04650 0.34510
C120 C 0.4725(9) 1.0113(3) 0.2347(5)
C121 C 0.9494(8) 0.4747(3) 0.2419(4)
C122 C 0.2443(8) 0.9822(3) 0.1139(4)
C123 C 0.3091(9) 0.3100(4) 0.3601(6)
O30 O 0.8235(9) 0.2175(4) 0.4319(4)
C124 C 0.2173(11) 1.0292(4) 0.2410(5)
H93 H 0.23190 1.05440 0.22570
C125 C 0.8256(11) 0.1860(4) 0.4036(5)
C126 C 0.8824(10) 0.1643(4) 0.3392(5)
C127 C 0.3561(10) 0.2041(4) 0.2482(5)
H94 H 0.35420 0.22360 0.26970
C128 C 0.2133(9) 0.9856(4) 0.2245(4)
C129 C 0.2481(13) 0.4063(5) 0.4923(7)
H95 H 0.28500 0.41500 0.51380
C130 C 0.1776(10) 0.8746(6) 0.2522(5)
C131 C 0.7849(9) 0.1152(4) 0.3729(5)
C132 C 0.5340(11) 0.1645(3) 0.1766(5)
H96 H 0.55070 0.13270 0.17720
H97? H 0.52690 0.17280 0.14900
C133 C 0.3563(11) 0.1451(3) 0.1839(5)
H98 H 0.35800 0.12540 0.16260
C134 C 0.6047(19) 0.5719(9) 0.4154(6)
C135 C 0.1705(9) 0.4532(7) 0.2108(3)
C136 C 0.9814(9) -0.0425(4) 0.1801(5)
H99 H 0.99510 -0.04920 0.15380
C137 C 0.8779(9) 0.8217(4) 0.2958(5)
H100 H 0.92870 0.84070 0.30210
C138 C 0.9572(10) -0.0759(4) 0.2051(4)
H101 H 0.95330 -0.10510 0.19520
O31 O 0.8194(15) 0.4731(11) 0.0295(6)
C139 C 0.9914(10) 0.7163(5) 0.2005(6)
H102 H 1.03250 0.72220 0.22150
C140 C 0.2982(10) 0.4775(4) 0.4523(4)
C141 C 0.9698(10) 0.0078(4) 0.2348(5)
C142 C 0.9253(11) 0.4568(4) 0.1688(4)
C143 C 0.1751(9) 0.9982(6) 0.3050(5)
H103 H 0.16320 1.00240 0.33180
C144 C 0.2951(10) 0.9732(5) 0.0479(5)
C145 C 0.7290(11) 0.0721(4) 0.3718(5)
C146 C 0.1511(12) 0.9165(6) 0.3127(7)
C147 C 0.1891(12) 0.9492(4) 0.2466(5)
N41 N 0.579(3) 0.6005(8) 0.4178(8)
C148 C 0.2751(9) 0.7409(4) 0.1023(5)
H104 H 0.28040 0.72320 0.07980
C149 C 0.8215(15) 0.6878(5) 0.0999(5)
N42 N 0.4444(7) 0.9235(3) 0.1575(4)
H105 H 0.42090 0.90360 0.17320
C150 C 0.2151(10) 0.2513(5) 0.3316(6)
H106 H 0.17960 0.23960 0.31080
C151 C 0.2915(9) 0.4989(4) 0.4175(5)
H107 H 0.32070 0.52690 0.41480
C152 C 0.8762(9) 0.1992(4) 0.3688(4)
C153 C 0.9224(11) 0.2409(4) 0.3636(5)
H108 H 0.91750 0.26290 0.38300
C154 C 0.1524(9) 0.3754(6) 0.2084(5)
H109 H 0.13980 0.34980 0.19350
C155 C 0.4708(8) 0.9677(3) 0.1752(5)
O32 O -0.0113(11) 0.3557(5) 0.4005(5)
C156 C 0.9267(9) 0.4832(4) 0.1312(5)
C157 C 0.2763(13) 0.1514(5) 0.2051(5)
H110 H 0.22050 0.13610 0.19820
C158 C 1.0115(8) 0.0400(4) 0.1689(5)
C159 C 0.3186(9) 0.2831(4) 0.3965(5)
C160 C 0.2750(12) 0.6526(4) 0.2951(6)
H111 H 0.22010 0.63770 0.30390
C161 C 0.6647(14) 0.0276(9) 0.0853(7)
O33 O 0.1373(9) 0.4236(4) 0.1529(4)
N43 N 0.2228(7) 0.9777(3) 0.1840(3)
H112 H 0.21410 0.95000 0.17740
O34 O 0.1371(9) 0.9241(5) 0.3499(4)
C162 C 0.2574(13) 0.5676(8) 0.5276(7)
H113 H 0.21530 0.59350 0.52770
H114 H 0.29380 0.56680 0.55160
H115 H 0.21970 0.54060 0.52550
C163 C 0.6948(12) 0.3520(3) 0.3866(5)
H116 H 0.68480 0.32090 0.39340
H117 H 0.64810 0.37050 0.40010
H118 H 0.75850 0.36080 0.39440
C164 C 0.1693(10) 0.9551(8) 0.2879(7)
C165 C 0.1781(12) 0.4973(7) 0.1956(5)
H119 H 0.16830 0.50260 0.16880
C166 C 0.9873(9) 0.2137(4) 0.3016(5)
H120 H 1.03150 0.21770 0.28120
C167 C 0.1522(12) 0.8729(7) 0.2950(6)
H121 H 0.13860 0.84640 0.30850
O35 O 0.8219(10) 0.7170(5) 0.0697(4)
C168 C 1.0372(12) 0.5635(5) 0.3976(7)
H122 H 0.98610 0.58570 0.39440
H123 H 1.09760 0.57860 0.39180
C169 C 0.6158(11) 0.8032(5) 0.3195(4)
H124 H 0.62300 0.79580 0.34730
H125? H 0.59810 0.83500 0.31840
C170 C 0.1981(10) 1.0328(6) 0.2820(6)
H126 H 0.20180 1.06120 0.29340
C171 C 0.7874(9) 0.6158(4) 0.1282(4)
C172 C 0.5996(16) 0.0717(7) 0.0846(5)
C173 C 0.2012(11) 0.5346(7) 0.2217(9)
H127 H 0.20300 0.56360 0.21120
C174 C 0.4013(15) 0.6349(4) 0.1739(6)
H128 H 0.41090 0.66590 0.16680
H129 H 0.41130 0.63120 0.20170
H130 H 0.33670 0.62630 0.16740
O36 O 0.090(2) 0.2392(7) 0.1706(9)
C175 C 0.3694(12) 0.8029(5) 0.0720(6)
C176 C 0.9758(11) 0.2493(4) 0.3292(5)
H131 H 1.00290 0.27750 0.32460
C177 C 0.1373(11) 0.3549(5) 0.4589(5)
H132 H 0.10240 0.32820 0.45940
C178 C 0.3935(12) 1.0326(5) 0.0131(5)
H133 H 0.44110 1.03230 -0.00790
H134 H 0.42720 1.03580 0.03800
C179 C 0.6944(10) -0.1513(3) 0.1134(5)
H135 H 0.68580 -0.18300 0.10880
H136 H 0.75700 -0.14240 0.10420
H137 H 0.64570 -0.13450 0.09950
C180 C 0.1915(14) 0.8670(6) 0.0082(5)
H138 H 0.19080 0.84950 -0.01450
C181 C 0.9218(13) -0.0165(5) 0.3693(5)
C182 C 0.2476(13) 0.9084(4) 0.0103(5)
H139 H 0.28480 0.91780 -0.01110
C183 C 0.9736(14) 0.0419(6) 0.4069(7)
C184 C 0.5014(8) 0.5502(3) 0.2874(6)
H140 H 0.51250 0.57810 0.27560
C185 C 1.0421(12) 0.0686(5) 0.1054(5)
H141 H 1.10480 0.08170 0.11050
H142 H 0.99270 0.09150 0.10990
C186 C 0.2267(11) 0.7252(4) 0.1352(6)
H143 H 0.19990 0.69650 0.13400
C187 C 0.4551(17) 1.1100(5) 0.3925(6)
H144 H 0.50440 1.09140 0.40420
H145 H 0.39280 1.09870 0.39980
H146 H 0.46160 1.14040 0.40170
C188 C 0.3937(10) 0.5326(4) 0.4880(6)
H147 H 0.43930 0.53250 0.50960
H148 H 0.42950 0.53670 0.46360
C189 C 0.8019(16) 0.2042(6) 0.4723(7)
H149 H 0.82620 0.17390 0.47710
H150 H 0.73270 0.20420 0.47640
C190 C 0.1405(12) 0.8554(4) 0.0407(6)
H151 H 0.10900 0.82770 0.04110
C191 C 0.7781(10) 0.1450(4) 0.4057(5)
H152 H 0.74260 0.13730 0.42810
C192 C 0.9732(10) 0.7465(4) 0.1690(6)
H153 H 1.00460 0.77400 0.17110
C193 C 0.1940(13) 0.3670(5) 0.4936(6)
H154 H 0.19380 0.34880 0.51600
C194 C 0.772(3) 0.4258(13) 0.0343(9)
H155 H 0.72210 0.42630 0.05430
H156 H 0.82000 0.40300 0.04120
C195 C 0.9456(8) -0.0260(4) 0.2573(5)
C196 C 0.6719(15) 0.5263(7) 0.4162(8)
C197 C 0.1341(11) 0.8810(5) 0.0708(5)
O37 O 0.8172(15) 0.1310(5) 0.0919(5)
C198 C 0.4165(9) 0.3447(4) 0.4236(5)
H157 H 0.45440 0.35640 0.44360
C199 C 0.2292(12) 0.2254(4) 0.3650(6)
H158 H 0.20530 0.19610 0.36500
N44 N 0.569(2) 0.1007(6) 0.0835(12)
C200 C 0.9711(12) 0.5399(5) 0.0913(6)
C201 C 1.0388(12) 0.5503(5) 0.4373(5)
H159 H 1.09290 0.52920 0.44070
C202 C 0.3657(11) 0.3022(6) 0.4293(6)
C203 C 0.4962(11) 1.0484(4) 0.2137(6)
H160 H 0.50450 1.07590 0.22640
C204 C 0.9239(18) 0.5297(10) 0.0576(7)
C205 C 0.8714(15) -0.0109(8) 0.4375(5)
C206 C 0.2765(11) 0.2402(4) 0.3983(6)
H161 H 0.28040 0.22240 0.42100
C207 C 0.485(3) 0.2738(13) 0.5658(7)
H162 H 0.55050 0.27460 0.55720
H163 H 0.47770 0.25170 0.58640
H164 H 0.46580 0.30300 0.57560
O38 O 0.8313(16) 0.6347(8) 0.4102(7)
C208 C 0.4160(19) 0.2604(5) 0.5289(8)
H165 H 0.43590 0.23070 0.51900
C209 C 0.1523(10) 0.4217(9) 0.1885(3)
C210 C 0.2579(14) 1.0690(7) -0.0287(6)
H166 H 0.22130 1.04160 -0.02710
H167 H 0.29580 1.06890 -0.05240
H168 H 0.21470 1.09450 -0.02890
C211 C 0.7755(12) 0.6426(4) 0.0962(5)
H169 H 0.74170 0.63370 0.07390
C212 C 0.9455(14) 0.0262(6) 0.0527(6)
H170 H 0.94890 0.01510 0.02610
H171 H 0.89220 0.04690 0.05510
H172 H 0.93650 0.00130 0.07050
C213 C 0.4499(19) 0.6110(7) 0.1045(6)
H173 H 0.49380 0.59120 0.09090
H174 H 0.46050 0.64150 0.09610
H175 H 0.38480 0.60260 0.09870
C214 C 1.0404(18) 0.0834(9) 0.0339(9)
H176 H 1.03700 0.06990 0.00820
H177 H 1.09970 0.09960 0.03630
H178 H 0.98700 0.10380 0.03740
C215 C 0.4278(15) 0.7953(5) 0.0058(7)
H179 H 0.49430 0.79610 0.01450
H180 H 0.40830 0.82530 -0.00270
C216 C 0.8786(13) 0.4644(7) 0.0975(7)
H181 H 0.84670 0.43710 0.10000
O39 O 0.8253(13) -0.0250(7) 0.4695(5)
O40 O 0.593(2) 0.3619(7) 0.0858(5)
C217 C 0.9196(17) 0.0274(8) 0.4420(7)
C218 C 0.930(2) 0.5540(11) 0.0241(7)
H182 H 0.90200 0.54490 0.00060
C219 C 0.479(3) 0.7738(9) -0.0628(11)
H183 H 0.54530 0.77230 -0.05430
H184 H 0.46340 0.80430 -0.07010
H185 H 0.47080 0.75430 -0.08510
O41 O 1.0684(15) 0.6187(11) 0.1484(11)
C220 C 0.304(2) 0.2582(8) 0.5428(6)
H186 H 0.26460 0.24870 0.52100
H187 H 0.28250 0.28760 0.55140
H188 H 0.29720 0.23710 0.56420
C221 C 1.040(3) 0.1063(17) 0.4460(14)
H189 H 1.08630 0.12820 0.45030
C222 C 1.037(2) 0.6077(11) 0.0596(9)
H190 H 1.07660 0.63310 0.06010
C223 C 0.321(3) 0.7580(7) -0.0389(6)
H191 H 0.28380 0.74720 -0.01670
H192 H 0.31150 0.73820 -0.06090
H193 H 0.29920 0.78780 -0.04580
C224 C 0.986(3) 0.0957(13) 0.4737(19)
H194 H 0.97890 0.11670 0.49390
C225 C 1.0323(19) 0.5819(9) 0.0907(7)
C226 C 0.3833(17) 0.6126(6) 0.5001(9)
H195 H 0.42650 0.61730 0.47830
H196 H 0.41980 0.60920 0.52400
H197 H 0.34060 0.63820 0.50250
C227 C 0.785(2) -0.0737(10) 0.4703(9)
H198 H 0.74320 -0.07800 0.44780
H199 H 0.83820 -0.09510 0.46820
C228 C 1.0340(15) 0.0859(6) 0.4069(7)
C229 C 0.3885(17) 1.1165(7) 0.0045(8)
H200 H 0.34730 1.14210 -0.00010
H201 H 0.43350 1.11350 -0.01700
H202 H 0.42320 1.12050 0.02870
C230 C 0.8704(14) -0.0366(7) 0.4027(8)
H203 H 0.83950 -0.06420 0.40110
N45 N 0.9735(9) 0.0210(4) 0.3708(4)
C231 C 0.128(2) 0.8820(9) 0.3747(8)
H204 H 0.16940 0.85790 0.36530
H205 H 0.06160 0.87150 0.37570
C232 C 0.850(4) 0.2377(8) 0.5015(9)
H206 H 0.83850 0.22970 0.52920
C233 C 0.4139(17) 0.7588(10) -0.0294(11)
H207 H 0.43430 0.72890 -0.02010
C234 C 0.9478(13) 0.5268(6) 0.4509(5)
H208 H 0.95450 0.51800 0.47810
H209 H 0.93760 0.50040 0.43510
H210 H 0.89370 0.54690 0.44830
C235 C 0.8791(18) 0.4870(9) 0.0605(8)
C236 C 0.4233(18) 0.2934(6) 0.4968(7)
H211 H 0.49030 0.29670 0.48910
H212 H 0.39970 0.32250 0.50580
O42 O 1.1884(18) 0.5829(13) 0.1221(7)
C237 C 0.129(2) 0.3872(10) 0.1267(7)
H213 H 0.06470 0.37500 0.12780
H214 H 0.17460 0.36340 0.13400
C238 C 0.730(3) -0.0829(9) 0.5071(8)
H215 H 0.77670 -0.07480 0.52770
C239 C 0.563(2) 0.2234(6) 0.4226(11)
C240 C 0.556(2) 0.7199(11) 0.081(2)
O43 O 0.091(2) 0.7405(6) 0.3327(9)
C241 C 0.579(3) 0.7300(11) 0.1263(6)
C242 C 0.573(2) 0.2297(6) 0.3754(7)
O44 O 1.1605(16) 0.0799(9) 0.3720(6)
O45 O 1.066(2) 0.1374(6) 0.3713(13)
N46 N 1.0904(13) 0.1000(5) 0.3671(10)
C243 C 0.989(2) 0.5986(14) 0.0278(13)
H216 H 0.98860 0.61910 0.00690
C244 C 0.726(3) 0.4163(10) -0.0105(8)
H217 H 0.77620 0.42580 -0.02930
O46 O 0.958(3) 0.3189(16) 0.049(3)
O47 O 0.967(6) 0.2020(15) 0.1229(16)
C245 C 1.0516(14) 0.5903(10) 0.4687(7)
H218 H 1.05070 0.57800 0.49490
H219 H 0.99990 0.61180 0.46580
H220 H 1.11210 0.60510 0.46410
C246 C 0.793(4) 0.2820(17) 0.4885(12)
H221 H 0.72490 0.27780 0.49260
H222 H 0.80480 0.28790 0.46100
H223 H 0.81420 0.30710 0.50390
C247 C 0.769(4) 0.7853(10) 0.0088(15)
H224 H 0.70500 0.77360 0.01050
H225 H 0.77520 0.80340 -0.01470
H226 H 0.78180 0.80360 0.03150
C248 C 0.4659(12) 1.1089(4) 0.3468(5)
H227 H 0.53190 1.11760 0.34010
C249 C 1.0366(12) 0.0498(7) 0.0625(6)
H228 H 1.09080 0.02880 0.05840
C250 C 0.654(3) 0.4521(12) -0.0106(13)
H229 H 0.68430 0.48040 -0.00480
H230 H 0.60600 0.44580 0.00900
H231 H 0.62460 0.45380 -0.03620
C251 C 0.659(2) -0.0422(15) 0.5075(13)
H232 H 0.69510 -0.01460 0.50570
H233 H 0.62300 -0.04240 0.53170
H234 H 0.61630 -0.04440 0.48550
O48 O 0.990(3) 0.7056(12) 0.3716(13)
C252 C 0.716(2) -0.1357(8) 0.5146(8)
H235 H 0.77750 -0.15040 0.51630
H236 H 0.67990 -0.14830 0.49310
H237 H 0.68090 -0.14010 0.53880
C253 C 0.181(4) 0.3744(19) 0.0561(10)
H238 H 0.19970 0.39070 0.03290
H239 H 0.12850 0.35460 0.04990
H240 H 0.23460 0.35690 0.06560
N47 N 0.570(2) 0.2124(13) 0.4475(9)
N48 N 0.566(3) 0.7182(12) 0.0561(16)
C254 C 0.958(3) 0.248(3) 0.492(3)
H241 H 0.99710 0.22320 0.50110
H242 H 0.97620 0.27500 0.50570
H243 H 0.96580 0.25200 0.46430
C255 C 0.934(2) 0.0546(10) 0.4776(8)
H244 H 0.91000 0.04530 0.50200
C256 C 0.720(3) 0.3648(12) -0.0147(11)
H245 H 0.78200 0.35140 -0.01020
H246 H 0.69840 0.35750 -0.04080
H247 H 0.67460 0.35330 0.00430
C257 C 0.161(3) 0.9003(17) 0.4152(8)
H248 H 0.22510 0.91390 0.41250
C258 C 0.152(3) 0.4045(17) 0.0851(7)
O49 O 0.5083(2) 0.78384(9) 0.21373(11)
O50 O 0.6555(2) 0.17884(9) 0.28323(11)
O51 O 0.5084(2) 0.28415(9) 0.28661(11)
O52 O 0.6549(2) 0.67872(10) 0.21703(11)
C259 C 0.7993(15) 0.7072(5) 0.0316(8)
H249 H 0.73010 0.70430 0.02850
H250 H 0.83030 0.67930 0.02330
O53 O 0.263(5) 0.238(3) 0.121(4)
O54 O 0.288(3) 0.661(2) 0.420(2)
C260 C 0.949(3) 0.7501(10) 0.012(2)
H251 H 0.97440 0.72000 0.01500
H252 H 0.96500 0.76770 0.03470
H253 H 0.97690 0.76370 -0.01120
C261 C 0.163(7) 0.867(2) 0.4449(12)
H254 H 0.19100 0.87990 0.46840
H255 H 0.20110 0.84210 0.43630
H256 H 0.09850 0.85780 0.45050
O55 O 0.611(3) 0.057(2) 0.4846(15)
O56 O 0.4404(16) 0.3732(7) 0.0600(6)
O57 O 0.729(11) 0.818(4) 0.909(3)
O58 O 0.277(3) 0.7555(19) 0.371(2)
O59 O 0.908(4) 0.8276(16) 0.4198(19)
C262 C 0.227(4) 0.443(1) 0.0837(12)
H257 H 0.21350 0.46410 0.10450
H258 H 0.22290 0.45820 0.05870
H259 H 0.29030 0.43050 0.08700
O60 O 0.590(5) 0.567(3) 0.014(2)
O61 O 0.499(5) 0.476(4) 0.0691(19)
O62? O 0.894(3) 0.322(3) 0.0897(9)
O63 O 0.482(9) 0.6532(13) 1.014(4)
C263 C 0.838(3) 0.7482(11) 0.0073(9)
H260 H 0.83110 0.73760 -0.01990
C264 C 0.090(4) 0.9349(11) 0.4299(11)
H261 H 0.08840 0.96000 0.41190
H262 H 0.11010 0.94530 0.45550
H263 H 0.02770 0.92170 0.43190
O64 O 0.463(7) 0.877(2) 0.4237(17)
O65 O 0.592(2) 0.8579(7) 0.4164(7)
O66 O 0.482(4) 0.9584(19) 0.4251(18)
#END
