
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  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
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  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.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
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###########################################################################

data_CSD_CIF_APUQUY
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD APUQUY
_database_code_depnum_ccdc_archive 'CCDC 797906'
_chemical_formula_sum 'C127.5 H137.5 Cl6.51 F5 N24 O23.25'
_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 19.757(4)
_cell_length_b 22.968(3)
_cell_length_c 31.494(6)
_cell_angle_alpha 92.40(3)
_cell_angle_beta 103.25(3)
_cell_angle_gamma 99.67(3)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.0803(3) 0.66105(19) 0.18221(14)
Cl2 Cl 0.1687(2) 0.65387(17) 0.30539(13)
Cl3 Cl 0.1574(4) 0.7513(2) 0.14305(19)
Cl4 Cl 0.0463(3) 0.6573(2) 0.33968(18)
Cl5 Cl 0.6217(4) 0.6216(5) 0.4370(3)
Cl6 Cl 0.1823(3) 0.6661(2) 0.39808(14)
Cl7 Cl 0.7330(3) 0.5588(3) 0.44141(18)
Cl8 Cl 0.0253(5) 0.6831(4) 0.0948(3)
Cl9 Cl 0.7516(6) 0.6698(3) 0.4114(2)
O1 O 0.0701(6) 0.8875(5) 0.3824(3)
F1 F 0.2296(4) 0.3395(3) 0.2565(2)
O2 O 0.2478(7) 1.2836(5) 0.0750(3)
F2 F 0.0284(4) 1.1010(3) 0.1292(2)
Cl10 Cl 0.8470(5) 0.7497(3) 0.0528(3)
F3 F 0.0148(4) 1.1961(3) 0.3473(2)
F4 F 0.2505(4) 1.2417(4) 0.3424(2)
F5 F 0.0164(4) 0.3219(3) 0.2872(2)
O3 O 0.0325(6) 1.5129(5) 0.2672(4)
F6 F 0.0740(5) 1.3000(4) 0.1595(3)
F7 F 0.2357(4) 0.1412(3) 0.1857(2)
F8 F 0.0989(4) 0.0673(3) 0.3519(2)
F9 F 0.0900(4) -0.0100(3) 0.2280(2)
F10 F -0.0843(4) 1.0584(4) 0.2270(2)
N1 N 0.1792(6) 0.9022(5) 0.3069(4)
O4 O 0.2026(5) 1.0734(4) 0.0008(3)
O5 O -0.1008(5) -0.0893(5) 0.3494(3)
O6 O 0.2585(5) 0.0545(4) 0.3391(3)
O7 O 0.1527(5) -0.1173(4) 0.1104(3)
N2 N -0.0278(6) 0.9890(5) 0.1091(3)
H1 H -0.03360 1.01180 0.12980
O8 O 0.1275(5) 0.5063(4) 0.3752(3)
O9 O -0.3438(5) 1.1247(5) 0.0624(3)
O10 O 0.0195(5) 1.3546(4) 0.5024(3)
O11 O -0.2063(5) 1.1079(4) 0.3826(3)
O12 O -0.0982(6) -0.2408(5) 0.2240(3)
O13 O 0.3718(6) 0.0048(4) 0.0765(3)
N3 N -0.0301(8) 0.3506(5) 0.0833(4)
H2 H -0.05780 0.32190 0.09080
O14 O -0.2477(6) 0.8177(4) 0.1676(3)
O15 O 0.3663(5) 0.5810(5) 0.3393(3)
Cl11 Cl 0.7953(8) 0.6354(5) 0.0615(5)
O16 O -0.0711(5) 0.8946(4) 0.0738(3)
C1 C 0.3245(18) 1.6358(8) 0.2204(7)
H3 H 0.36520 1.61750 0.23310
O17 O 0.2439(6) 1.5420(5) 0.1991(3)
O18 O 0.5635(7) 0.2240(6) 0.3704(4)
N4 N 0.0979(7) 0.4136(5) 0.3386(3)
H4 H 0.11530 0.38960 0.32440
O19 O 0.4378(8) 0.3782(5) 0.1969(4)
O20 O 0.4599(5) 0.2145(4) 0.0921(3)
N5 N 0.4174(6) -0.0367(6) 0.3421(3)
H5 H 0.41220 -0.00320 0.35290
O21 O 0.3825(5) 0.0480(4) 0.4099(3)
N6 N 0.3841(6) 1.1511(7) 0.2707(3)
H6 H 0.35340 1.15730 0.28510
N7 N -0.0948(11) 0.4129(6) 0.1061(4)
O22 O -0.179(1) 0.5604(9) 0.1305(7)
N8 N 0.2091(7) 0.4285(4) 0.3083(4)
N9 N -0.1044(6) 0.9706(5) 0.1645(4)
O23 O -0.3409(7) 1.3039(6) 0.2478(4)
N10 N -0.1524(6) 1.0562(5) 0.2911(4)
O24 O 0.3401(6) 1.0977(6) 0.5662(4)
N11 N 0.1277(6) -0.0546(5) 0.1591(4)
H7 H 0.13840 -0.01780 0.16880
N12 N -0.1126(7) 1.1439(5) 0.3536(3)
H8 H -0.09720 1.13940 0.33050
O25 O -0.2963(6) 0.9033(4) 0.2981(3)
N13 N -0.3232(6) 1.2253(5) 0.1524(4)
O26 O 0.0528(9) 0.3708(6) 0.0450(4)
N14 N -0.1518(7) 0.1697(5) 0.1709(5)
O27 O 0.5150(6) 1.4043(5) 0.3386(3)
O28 O 0.4796(6) 1.2020(5) 0.2497(4)
O29 O 0.2468(6) 1.3942(5) 0.4488(3)
O30 O -0.1986(7) 0.3457(5) 0.3895(4)
N15 N 0.2223(6) 0.0313(6) 0.1452(3)
N16 N 0.3412(7) 0.3422(5) 0.2222(4)
H9 H 0.31040 0.31090 0.22220
N17 N -0.2231(6) 1.2799(5) 0.0396(4)
N18 N 0.1723(6) 0.9529(5) 0.3862(3)
H10 H 0.20300 0.96440 0.37140
N19 N 0.3336(6) 1.0721(5) 0.4950(3)
H11 H 0.35670 1.07460 0.47490
O31 O 0.2515(6) 0.8759(5) 0.2171(3)
N20 N 0.4697(8) 0.1636(6) 0.3852(4)
H12 H 0.44870 0.12710 0.38120
N21 N -0.1653(16) 0.4630(6) 0.1261(4)
H13 H -0.18660 0.42880 0.13060
N22 N 0.0961(8) 1.2855(5) 0.4025(3)
N23 N 0.2466(6) 1.0144(5) 0.4423(3)
N24 N -0.2719(6) 1.2133(5) 0.0811(4)
H14 H -0.25450 1.24040 0.10230
O32 O -0.1848(8) 1.3543(5) -0.0698(4)
O33 O 0.4779(5) -0.0792(5) 0.2987(3)
N25 N 0.3657(7) 1.2460(6) 0.3107(4)
N26 N -0.1167(7) 0.1580(5) 0.1087(5)
H15 H -0.09650 0.19450 0.11570
N27 N 0.1677(6) 1.2752(5) 0.1163(4)
H16 H 0.13500 1.24940 0.12230
C2 C 0.1858(10) 1.4467(7) 0.1786(4)
C3 C 0.4798(8) 1.1421(6) 0.5889(4)
H17 H 0.53050 1.15120 0.59520
H18 H 0.46540 1.11810 0.61060
H19 H 0.46150 1.17820 0.58920
O34 O -0.1257(6) 0.0826(5) 0.0579(3)
N28 N -0.0335(10) 1.4285(6) 0.2301(3)
H20 H -0.03180 1.40090 0.21140
C4 C 0.3567(8) -0.1408(7) 0.3228(4)
H21 H 0.37280 -0.14400 0.29740
N29 N 0.3769(9) 0.1845(6) 0.4136(4)
N30 N -0.2533(9) 1.3175(6) 0.2112(4)
N31 N 0.2233(7) 1.3266(5) 0.3919(4)
H22 H 0.19090 1.29850 0.37720
O35 O 0.0296(7) 0.1428(5) 0.5154(4)
N32 N 0.3016(5) -0.1203(5) 0.4407(4)
H23 H 0.29480 -0.08570 0.44800
N33 N -0.1138(8) 0.2722(5) 0.2946(3)
C5 C 0.4192(9) 1.0795(10) 0.2260(5)
H24 H 0.45430 1.10770 0.21960
C6 C 0.3259(10) 1.6977(7) 0.2425(6)
H25 H 0.33210 1.69540 0.27350
H26 H 0.28210 1.71050 0.23070
H27 H 0.36440 1.72550 0.23700
N34 N 0.1256(7) 1.1614(6) 0.0927(3)
O36 O -0.2690(6) 0.1647(5) 0.2687(3)
N35 N -0.0028(6) -0.0683(5) 0.2684(4)
N36 N 0.1451(10) 0.1412(7) 0.4220(4)
N37 N -0.1796(7) 0.1906(5) 0.2352(5)
H28 H -0.14130 0.21610 0.23860
N38 N 0.3284(7) 1.0552(7) 0.2644(3)
N39 N 0.2648(6) 0.9609(6) 0.2620(3)
H29 H 0.24860 0.97580 0.28230
C7 C 0.2708(8) 1.0590(6) -0.0510(5)
N40 N -0.1808(6) 1.3522(6) 0.0011(4)
H30 H -0.17120 1.37420 0.02520
N41 N 0.3534(6) -0.0814(5) 0.3869(3)
N42 N -0.0443(7) 0.2332(7) 0.0640(4)
N43 N 0.2797(9) 0.1976(6) 0.4399(4)
H31 H 0.26110 0.16600 0.42280
C8 C 0.2525(9) 1.5996(7) 0.2225(5)
H32 H 0.25080 1.59490 0.25270
H33 H 0.21460 1.61990 0.20920
C9 C -0.0822(8) -0.1556(8) 0.2751(5)
H34 H -0.11340 -0.17410 0.29050
N44 N 0.5005(7) 0.0694(7) 0.3418(4)
O37 O 0.2612(6) 0.2606(5) 0.4911(4)
N45 N -0.0188(6) -0.0122(6) 0.3363(3)
H35 H -0.00040 0.00040 0.31540
C10 C 0.1292(8) 0.9825(6) 0.4487(4)
H36 H 0.08430 0.95990 0.43780
C11 C 0.2779(9) 0.3890(6) 0.2650(4)
C12 C -0.1757(10) 0.2493(6) 0.2995(5)
C13 C 0.3371(11) 1.3880(7) 0.3871(4)
H37 H 0.32880 1.41870 0.40430
C14 C 0.3806(9) 0.4913(7) 0.2821(5)
H38 H 0.41520 0.52530 0.28770
C15 C 0.288(1) 1.3368(7) 0.3767(5)
C16 C 0.3371(10) 0.3930(7) 0.2473(5)
C17 C 0.0032(11) 1.2867(6) 0.4427(4)
C18 C 0.4522(14) 0.2929(7) 0.4538(5)
H39 H 0.47780 0.32910 0.46770
N46 N -0.1483(11) 1.3758(6) 0.2233(3)
C19 C -0.0342(11) 0.1541(8) 0.0177(6)
H40 H -0.04570 0.11380 0.00910
O38 O 0.9163(9) 0.2889(5) 0.1579(4)
C20 C -0.1730(11) 0.3196(8) 0.3589(6)
N47 N 0.0766(8) 1.4075(5) 0.1988(4)
C21 C 0.3635(8) 0.6258(6) 0.3730(6)
H41 H 0.34530 0.60710 0.39620
H42 H 0.33310 0.65280 0.36050
O39 O 0.2961(8) -0.2128(5) 0.4613(3)
C22 C -0.1923(11) 1.4718(9) -0.0729(6)
H43 H -0.16640 1.45900 -0.09280
H44 H -0.18430 1.51440 -0.06980
H45 H -0.24180 1.45670 -0.08430
O40 O 0.7902(7) 0.3316(6) 0.1277(4)
C23 C 0.3289(8) 0.1823(6) 0.1554(4)
C24 C -0.0378(9) 0.2266(7) 0.5575(5)
H46 H -0.04340 0.26700 0.56190
H47 H -0.06120 0.20270 0.57610
H48 H -0.05840 0.21220 0.52750
C25 C 0.2627(9) 1.0461(6) 0.4819(4)
C26 C 0.1755(10) 1.3322(7) 0.1369(5)
C27 C 0.0420(8) -0.1464(7) 0.1597(4)
H49 H 0.05190 -0.16340 0.13500
C28 C -0.4057(10) 1.1965(10) 0.1955(6)
H50 H -0.42400 1.20450 0.21950
C29 C 0.4283(8) 0.2763(6) 0.1454(5)
H51 H 0.46230 0.30870 0.14350
C30 C 0.5079(8) 0.2635(7) 0.0833(5)
H52 H 0.54840 0.27430 0.10800
H53 H 0.48480 0.29750 0.07800
C31 C -0.1024(8) 1.2156(6) 0.4181(4)
H54 H -0.14680 1.19870 0.42160
C32 C 0.2045(7) 1.1639(6) 0.0438(4)
H55 H 0.23960 1.18640 0.03300
C33 C -0.0782(9) 0.3203(6) 0.3224(4)
C34 C 0.0946(8) 0.8188(7) 0.3153(5)
H56 H 0.06340 0.80140 0.33130
C35 C -0.1579(9) 0.8708(7) 0.1344(4)
H57 H -0.15960 0.83980 0.11410
C36 C 0.0023(10) 0.4177(6) 0.3783(4)
H58 H 0.02920 0.44970 0.39730
C37 C 0.0470(11) 1.3338(7) 0.4707(5)
C38 C 0.4729(8) 1.1445(7) 0.5094(5)
H59 H 0.52350 1.15190 0.51460
H60 H 0.45660 1.18150 0.51040
H61 H 0.45250 1.12340 0.48120
C39 C 0.2179(8) -0.0197(6) 0.1256(4)
C40 C 0.1273(8) 0.6352(7) 0.3475(5)
H62 H 0.11940 0.59190 0.34790
C41 C -0.0112(10) 1.2178(6) 0.3802(4)
C42 C 0.3683(8) 0.1179(7) 0.1076(4)
H63 H 0.39870 0.11340 0.08960
C43 C -0.2283(6) 0.9096(6) 0.2302(4)
H64 H -0.26170 0.87600 0.23060
C44 C 0.4242(10) 1.2535(7) 0.2957(5)
C45 C 0.0627(8) 1.3977(7) 0.5365(5)
H65 H 0.07880 1.43370 0.52380
H66 H 0.10390 1.38250 0.55140
C46 C 0.3857(8) 0.4456(7) 0.2559(5)
H67 H 0.42380 0.44940 0.24280
N48 N 0.3316(7) 0.2360(6) 0.1776(3)
C47 C -0.1088(11) 1.4612(7) 0.2761(5)
H68 H -0.07510 1.49410 0.28920
C48 C 0.2711(8) 0.0765(6) 0.1389(4)
C49 C 0.4788(8) 1.0484(7) 0.5431(5)
H69 H 0.52930 1.05630 0.54770
H70 H 0.45800 1.02640 0.51530
H71 H 0.46590 1.02580 0.56590
C50 C 0.2301(8) 1.3787(7) 0.1349(4)
H72 H 0.26340 1.37200 0.11960
C51 C 0.3713(10) 1.0944(6) 0.5368(4)
C52 C 0.3219(9) 0.4871(7) 0.3010(4)
C53 C -0.2684(10) 0.3225(8) 0.3949(6)
H73 H -0.27090 0.28380 0.40630
H74 H -0.30420 0.32040 0.36780
C54 C 0.313(1) 0.5341(6) 0.3309(5)
C55 C 0.1884(9) 1.4996(8) 0.2004(5)
C56 C 0.114(1) 1.3571(6) 0.4656(4)
H75 H 0.14350 1.38840 0.48410
C57 C -0.1050(11) 0.3453(7) 0.3557(5)
C58 C 0.4064(10) 1.0232(11) 0.2096(5)
H76 H 0.43240 1.01220 0.19040
C59 C 0.3805(10) 0.2797(7) 0.1738(4)
C60 C 0.4707(10) 0.2368(7) 0.0026(5)
H77 H 0.48670 0.22390 -0.02210
H78 H 0.45470 0.27370 -0.00250
H79 H 0.43240 0.20760 0.00670
C61 C 0.0813(9) 1.4580(8) 0.2201(5)
C62 C -0.2742(10) 0.3700(14) 0.4283(7)
H80 H -0.26440 0.40980 0.41850
C63 C 0.0764(11) 1.4472(8) 0.6096(5)
H81 H 0.05140 1.45670 0.63100
H82 H 0.10010 1.48310 0.60100
H83 H 0.11060 1.42360 0.62200
C64 C -0.4107(12) 0.8079(9) 0.2966(8)
H84 H -0.42470 0.76570 0.29560
H85 H -0.39960 0.81840 0.26940
H86 H -0.44870 0.82670 0.30100
C65 C 0.6162(11) 1.4745(10) 0.3375(8)
H87 H 0.62590 1.47470 0.36940
C66 C 0.1278(13) 0.1824(9) 0.4917(5)
H88 H 0.14480 0.20990 0.51590
C67 C 0.3187(9) 0.0113(7) 0.0961(5)
C68 C 0.0299(9) 0.3925(6) 0.3444(5)
C69 C 0.0826(11) 0.1086(7) 0.4180(5)
C70 C 0.3801(9) -0.0542(7) 0.0635(5)
H89 H 0.34050 -0.07230 0.03970
H90 H 0.38140 -0.07870 0.08790
C71 C 0.2175(11) -0.1232(10) 0.5102(6)
H91 H 0.18250 -0.15780 0.49850
H92 H 0.21170 -0.09240 0.49070
H93 H 0.21180 -0.10990 0.53830
C72 C -0.2400(7) 1.1753(7) 0.0179(5)
H94 H -0.25620 1.13630 0.02260
C73 C 0.4513(8) 1.1084(7) 0.5439(4)
C74 C 0.1491(9) 0.8160(8) 0.2573(5)
H95 H 0.15520 0.79740 0.23200
C75 C 0.0460(8) 0.9830(6) 0.0552(4)
H96 H 0.02830 0.94290 0.04750
C76 C 0.4460(11) -0.0496(10) 0.0493(8)
H97 H 0.43310 -0.03550 0.02020
C77 C -0.0229(8) -0.1539(8) 0.2169(4)
C78 C -0.3519(9) 1.1759(8) 0.1272(5)
C79 C 0.0958(7) 1.0120(6) 0.0359(4)
H98 H 0.11000 0.99180 0.01420
C80 C 0.5752(15) 1.5243(13) 0.3245(9)
H99 H 0.53280 1.51820 0.33510
H100 H 0.56280 1.52430 0.29320
H101 H 0.60390 1.56160 0.33710
C81 C -0.1677(11) 1.4489(8) -0.0289(5)
C82 C 0.2545(9) 0.5267(6) 0.3464(4)
H102 H 0.24740 0.55640 0.36510
C83 C 0.3225(8) 0.0694(6) 0.1131(4)
C84 C -0.1878(8) 1.2480(7) -0.0253(5)
H103 H -0.16820 1.25840 -0.04870
C85 C 0.3720(7) 0.1725(6) 0.1270(4)
C86 C -0.0594(9) 0.1743(8) 0.0497(5)
C87 C 0.2957(8) -0.1815(6) 0.3736(5)
H104 H 0.26780 -0.21330 0.38240
C88 C -0.1901(8) 0.9120(6) 0.1974(4)
C89 C 0.4751(8) 1.3041(9) 0.3020(5)
H105 H 0.51370 1.30660 0.28950
C90 C -0.2211(9) 1.4003(8) 0.2673(5)
H106 H -0.26370 1.39100 0.27540
C91 C -0.2385(8) 1.0040(7) 0.3262(4)
H107 H -0.26340 1.00540 0.34790
C92 C 0.4085(9) 1.3504(9) 0.3473(5)
C93 C -0.3492(10) 1.2356(8) 0.1867(6)
C94 C -0.0753(9) 1.1909(6) 0.3826(4)
C95 C 0.1254(7) 1.0707(6) 0.0482(4)
C96 C 0.2897(9) -0.1377(7) 0.5152(5)
C97 C 0.3979(10) 1.3952(7) 0.3728(6)
H108 H 0.43120 1.43000 0.38040
C98 C -0.0644(10) 1.2616(7) 0.4452(4)
H109 H -0.08380 1.27730 0.46640
C99 C -0.1684(8) 1.0083(7) 0.2624(4)
C100 C -0.0705(9) -0.1849(7) 0.2400(6)
C101 C 0.1005(8) 1.1030(6) 0.0796(4)
C102 C 0.5923(10) 0.2977(8) 0.0386(6)
H110 H 0.61000 0.28770 0.01390
H111 H 0.63000 0.30330 0.06460
H112 H 0.57360 0.33350 0.03450
C103 C 0.1021(11) 0.6812(7) 0.1338(5)
H113 H 0.12690 0.65190 0.12360
C104 C -0.0215(11) 0.0695(8) 0.4410(5)
H114 H -0.04940 0.07030 0.46100
C105 C -0.3204(9) 0.8940(7) 0.3376(5)
H115 H -0.28270 0.90900 0.36320
H116 H -0.36010 0.91370 0.33790
C106 C -0.1735(11) 1.4464(8) 0.2873(6)
H117 H -0.18330 1.46940 0.30930
C107 C -0.0480(9) -0.0986(7) 0.2875(5)
C108 C 0.5390(11) 0.1219(10) 0.3435(5)
C109 C -0.2852(14) 0.7932(10) 0.3344(8)
H118 H -0.30450 0.75200 0.33470
H119 H -0.24580 0.80500 0.35920
H120 H -0.26970 0.79930 0.30790
C110 C 0.2130(9) 1.0498(6) 0.5060(4)
H121 H 0.22390 1.07340 0.53220
C111 C 0.2355(9) 1.4337(6) 0.1549(5)
H122 H 0.27260 1.46340 0.15300
C112 C 0.5314(8) 0.2454(7) 0.0435(5)
H123 H 0.55010 0.20860 0.04780
C113 C -0.2174(7) 0.9555(6) 0.2617(4)
C114 C -0.4076(9) 1.1352(8) 0.1330(6)
H124 H -0.42650 1.10160 0.11370
C115 C -0.2087(8) 1.1907(7) -0.0182(5)
H125 H -0.20280 1.16070 -0.03700
C116 C 0.1252(10) 1.3450(7) 0.1584(5)
C117 C -0.2406(8) 0.0991(7) 0.1914(6)
H126 H -0.26870 0.08790 0.21070
C118 C -0.2515(8) 0.9538(7) 0.2974(4)
C119 C -0.2087(9) 0.2739(9) 0.3314(6)
H127 H -0.25460 0.25760 0.33230
C120 C 0.0311(9) 1.2639(6) 0.4084(5)
C121 C 0.0578(8) -0.0646(6) 0.2114(5)
C122 C -0.0871(13) 1.4716(9) -0.0123(6)
H128 H -0.06310 1.45800 -0.03290
H129 H -0.07060 1.45680 0.01550
H130 H -0.07780 1.51420 -0.00910
C123 C 0.5737(10) 1.4153(8) 0.3191(6)
H131 H 0.55730 1.41480 0.28760
H132 H 0.60240 1.38490 0.32550
C124 C 0.1345(9) 1.3300(7) 0.4303(5)
C125 C 0.3468(14) 0.2194(7) 0.4373(5)
C126 C 0.2685(9) -0.0332(7) 0.1007(4)
H133 H 0.26570 -0.07140 0.08850
C127 C -0.1136(7) 0.9261(7) 0.1356(4)
C128 C 0.5705(10) 0.0296(11) 0.2989(5)
H134 H 0.58040 -0.00280 0.28420
C129 C 0.6104(10) 0.0856(12) 0.3007(6)
H135 H 0.64760 0.09100 0.28690
C130 C 0.3447(11) -0.0839(9) 0.5334(5)
H136 H 0.39090 -0.09360 0.53640
H137 H 0.33940 -0.07050 0.56150
H138 H 0.33920 -0.05310 0.51390
C131 C 0.3157(8) -0.1873(7) 0.3354(5)
H139 H 0.30140 -0.22290 0.31790
C132 C -0.0534(17) 0.5176(9) 0.1256(6)
H140 H -0.06310 0.55410 0.13390
C133 C -0.2436(7) 1.2207(7) 0.0435(5)
C134 C -0.1505(13) -0.3415(10) 0.2320(7)
H141 H -0.18250 -0.34490 0.20280
C135 C 0.3269(7) 1.0934(7) -0.0733(5)
H142 H 0.30790 1.12440 -0.08860
H143 H 0.33850 1.06650 -0.09350
H144 H 0.36890 1.11020 -0.05130
C136 C -0.1880(16) -0.3785(10) 0.2629(7)
H145 H -0.23080 -0.36470 0.26400
H146 H -0.15730 -0.37400 0.29170
H147 H -0.19890 -0.41950 0.25200
C137 C 0.1873(9) 0.8724(7) 0.2725(5)
C138 C 0.442(3) 0.8304(19) 0.1840(17)
H148 H 0.46700 0.79860 0.17950
H149 H 0.43540 0.82870 0.21350
C139 C -0.2601(9) 0.7677(7) 0.1365(5)
H150 H -0.22020 0.74720 0.14260
H151 H -0.26550 0.78060 0.10720
C140 C 0.3772(11) 1.0937(8) 0.2533(5)
C141 C -0.0028(10) 0.0262(8) 0.3734(5)
C142 C 0.2959(14) -0.1888(9) 0.5454(6)
H152 H 0.34230 -0.19850 0.54950
H153 H 0.26110 -0.22300 0.53220
H154 H 0.28830 -0.17680 0.57320
C143 C 0.148(1) 1.0175(7) 0.4894(5)
H155 H 0.11390 1.01820 0.50540
C144 C -0.0329(16) 0.4076(7) 0.0990(4)
C145 C -0.0066(9) -0.1786(7) 0.1804(5)
H156 H -0.02820 -0.21720 0.16940
C146 C 0.2694(9) 0.4361(6) 0.2920(4)
C147 C 0.1754(8) 1.1900(6) 0.0744(4)
C148 C -0.1419(8) 0.9641(6) 0.1968(4)
C149 C 0.4592(10) -0.1118(9) 0.0388(7)
H157 H 0.41680 -0.13520 0.02060
H158 H 0.47260 -0.13020 0.06550
H159 H 0.49650 -0.10900 0.02370
C150 C 0.6844(12) 1.4839(10) 0.3259(8)
H160 H 0.70900 1.45240 0.33550
H161 H 0.71210 1.52110 0.33980
H162 H 0.67700 1.48440 0.29470
C151 C 0.2543(8) 1.1031(6) -0.0184(4)
H163 H 0.29680 1.11920 0.00390
H164 H 0.23730 1.13570 -0.03360
C152 C 0.3167(8) 0.9998(8) 0.2475(4)
C153 C 0.1308(11) 1.4002(8) 0.1795(4)
C154 C 0.1812(9) 0.9844(6) 0.4272(4)
C155 C 0.5721(15) 0.9128(14) 0.1964(9)
H165 H 0.59350 0.88960 0.17850
H166 H 0.58990 0.90450 0.22650
C156 C -0.3416(12) 0.8299(10) 0.3366(5)
H167 H -0.35640 0.82190 0.36370
C157 C 0.4658(13) 1.3527(7) 0.3287(6)
C158 C 0.3599(10) 1.2955(8) 0.3353(5)
C159 C -0.2079(12) 1.3659(8) 0.2344(5)
C160 C 0.4827(10) 0.2582(10) 0.4286(6)
H168 H 0.52800 0.27030 0.42460
C161 C 0.3900(11) 0.3376(8) 0.1973(6)
C162 C -0.3280(12) 0.7255(9) 0.1398(7)
H169 H -0.33560 0.69050 0.11920
C163 C 0.2978(8) -0.1624(9) 0.4701(5)
C164 C 0.0753(8) -0.0892(6) 0.1764(5)
C165 C -0.1303(8) 1.0116(6) 0.2275(4)
C166 C 0.4214(9) 0.2229(7) 0.1212(5)
C167 C 0.4397(13) 0.2031(7) 0.4096(5)
C168 C 0.4676(9) -0.0367(8) 0.3189(5)
C169 C 0.1037(9) 0.7884(7) 0.2787(6)
H170 H 0.07900 0.75020 0.26930
C170 C 0.1813(7) 1.1046(7) 0.0294(4)
C171 C 0.3575(10) 0.9816(8) 0.2198(5)
H171 H 0.35060 0.94220 0.20890
C172 C 0.4408(11) 0.6596(8) 0.3912(6)
H172 H 0.47050 0.63000 0.40020
C173 C 0.2041(8) 0.4743(6) 0.3345(4)
C174 C -0.0984(12) 1.4222(8) 0.2432(5)
C175 C 0.5963(11) 0.1325(10) 0.3220(6)
H173 H 0.62250 0.17030 0.32280
C176 C -0.0644(10) 0.3934(7) 0.3821(5)
H174 H -0.08260 0.41040 0.40340
C177 C 0.0211(8) 1.0136(6) 0.0867(4)
C178 C -0.1031(13) 0.4608(14) 0.1182(5)
C179 C 0.3736(8) -0.0883(7) 0.3495(5)
C180 C 0.1390(13) 1.5071(8) 0.2226(4)
H175 H 0.14200 1.54250 0.23890
C181 C 0.0178(12) 0.4560(8) 0.1038(5)
H176 H 0.06040 0.45290 0.09680
C182 C 0.0424(11) 0.1090(8) 0.4491(5)
C183 C 0.3160(7) -0.1299(7) 0.3990(5)
C184 C 0.5138(10) 0.0231(8) 0.3202(5)
C185 C -0.0372(10) 1.4427(9) 0.5486(7)
H177 H -0.06390 1.44840 0.56990
H178 H -0.06750 1.41950 0.52320
H179 H -0.01780 1.48060 0.54040
C186 C 0.1327(9) 0.8755(7) 0.3277(5)
C187 C -0.0033(12) 0.2707(9) 0.0427(7)
C188 C -0.1972(8) 1.2899(7) 0.0043(6)
C189 C -0.1340(11) -0.2770(9) 0.2511(5)
H180 H -0.17760 -0.26360 0.25250
H181 H -0.10440 -0.27370 0.28060
C190 C -0.3228(10) 1.1691(7) 0.0881(5)
C191 C -0.0854(15) -0.3628(11) 0.2287(8)
H182 H -0.09740 -0.40250 0.21500
H183 H -0.05560 -0.36240 0.25750
H184 H -0.06070 -0.33740 0.21160
C192 C 0.4657(12) 0.6898(9) 0.3562(7)
H185 H 0.46480 0.66120 0.33290
H186 H 0.51320 0.71090 0.36750
H187 H 0.43550 0.71730 0.34530
C193 C 0.0218(11) 1.4111(8) 0.5680(5)
H188 H 0.00090 1.37340 0.57720
C194 C 0.0757(9) 0.2500(8) 0.6171(5)
H189 H 0.06500 0.28890 0.62060
H190 H 0.12610 0.25260 0.62350
H191 H 0.05650 0.22520 0.63680
C195 C -0.2208(13) 0.3630(12) 0.4719(7)
H192 H -0.17360 0.37090 0.46780
H193 H -0.23110 0.32330 0.48010
H194 H -0.22500 0.39050 0.49450
C196 C 0.024(1) 0.2521(7) 0.0106(6)
H195 H 0.05260 0.27900 -0.00210
C197 C -0.1703(10) 1.1032(7) 0.3558(5)
C198 C 0.0088(8) -0.0959(7) 0.2330(4)
C199 C 0.0692(13) 0.1468(9) 0.4857(6)
C200 C 0.0426(11) 0.2231(9) 0.5691(6)
H196 H 0.06480 0.24860 0.55000
C201 C -0.1597(9) 0.1339(8) 0.1368(6)
C202 C -0.3880(15) 0.7542(12) 0.1288(9)
H197 H -0.39300 0.76650 0.09970
H198 H -0.38140 0.78820 0.14910
H199 H -0.42990 0.72700 0.13030
C203 C 0.2986(9) 1.2914(7) 0.3517(5)
C204 C 0.7076(11) 0.6271(9) 0.4476(7)
H200 H 0.72800 0.64420 0.47780
C205 C 0.206(1) 1.3541(7) 0.4254(5)
C206 C 0.0077(13) 0.5081(12) 0.1185(6)
H201 H 0.04550 0.53980 0.12410
C207 C 0.3867(12) 0.2745(9) 0.4581(5)
H202 H 0.36690 0.29800 0.47480
C208 C -0.1988(8) 0.8649(7) 0.1648(4)
C209 C -0.0110(9) 0.3456(6) 0.3188(4)
C210 C -0.1881(8) 1.0521(6) 0.3225(4)
C211 C 0.2784(8) 0.1329(6) 0.1594(4)
C212 C 0.2335(16) 0.2149(8) 0.4640(5)
C213 C 0.3000(9) 1.0118(8) -0.0267(6)
H203 H 0.30980 0.98360 -0.04680
H204 H 0.26640 0.99230 -0.01190
H205 H 0.34300 1.02880 -0.00560
C214 C -0.2149(11) 0.1967(7) 0.2676(5)
C215 C 0.6023(14) 0.9795(11) 0.1930(6)
H206 H 0.65190 0.98430 0.19430
H207 H 0.59510 1.00330 0.21680
H208 H 0.57820 0.99190 0.16570
C216 C -0.0460(9) 0.0282(7) 0.4039(5)
H209 H -0.08940 0.00290 0.39940
C217 C 0.1386(8) 0.4666(7) 0.3526(4)
O41? O 0.372(3) 0.4295(19) 0.070(2)
C218 C 0.4415(12) 0.6975(9) 0.4323(7)
H210 H 0.42320 0.67280 0.45250
H211 H 0.41260 0.72690 0.42450
H212 H 0.48910 0.71670 0.44580
C219 C 0.0497(7) 1.0708(7) 0.0981(4)
C220 C -0.2057(14) 1.4718(8) 0.0027(6)
H213 H -0.18880 1.45850 0.03100
H214 H -0.25550 1.45720 -0.00740
H215 H -0.19680 1.51440 0.00470
C221 C 0.4938(16) 0.8881(12) 0.1844(9)
H216 H 0.48020 0.89790 0.15440
H217 H 0.47580 0.91590 0.20110
C222 C 0.0575(11) 0.1667(9) 0.5626(6)
H218 H 0.03620 0.14020 0.58110
H219 H 0.10830 0.16840 0.57100
C223 C 0.1657(10) 0.1773(8) 0.4585(7)
C224 C -0.1028(10) 0.1323(8) 0.0726(6)
C225 C -0.0595(10) -0.0674(8) 0.3279(5)
C226 C -0.4336(9) 1.146(1) 0.1679(7)
H220 H -0.47070 1.11900 0.17340
C227 C -0.325(2) 0.7058(12) 0.1843(11)
H221 H -0.28510 0.68610 0.19290
H222 H -0.36750 0.67890 0.18430
H223 H -0.31940 0.73960 0.20460
C228 C -0.0672(8) 0.9349(8) 0.1031(4)
C229 C -0.1934(9) 0.1514(8) 0.1981(6)
C230 C -0.3478(15) 0.3562(14) 0.4369(11)
H224 H -0.35360 0.38710 0.45640
H225 H -0.35350 0.31910 0.44980
H226 H -0.38270 0.35360 0.40970
C231 C 0.2362(9) 0.9017(8) 0.2479(5)
C232 C 0.0087(11) 0.1901(9) -0.0041(5)
H227 H 0.02620 0.17510 -0.02640
C233 C -0.3154(12) 1.2886(9) 0.2176(6)
C234 C 0.1623(8) -0.0694(7) 0.1309(5)
C235 C 0.0572(11) 0.0683(8) 0.3810(5)
C236 C 0.0243(11) 1.4691(8) 0.2415(5)
C237 C 0.4332(10) 1.1995(8) 0.2681(5)
C238 C 0.2028(9) 1.2542(8) 0.0887(5)
C239 C 0.1217(10) 0.9073(7) 0.3682(5)
C240 C 0.5286(10) 0.1772(11) 0.3672(5)
C241 C -0.2034(11) 0.0802(9) 0.1252(6)
H228 H -0.20530 0.05700 0.09990
C242 C -0.1787(9) 1.3804(7) -0.0347(7)
C243 C 0.0105(14) 0.3362(11) 0.0585(6)
C244 C 0.5007(15) -0.0099(14) 0.0686(14)
H229 H 0.53800 -0.01070 0.05380
H230 H 0.51670 -0.01810 0.09850
H231 H 0.48790 0.02870 0.06780
C245 C -0.2439(10) 0.0634(7) 0.1538(8)
H232 H -0.27480 0.02710 0.14800
C246 C -0.282(2) 0.4916(10) 0.1333(7)
C247 C -0.2008(16) 0.5020(18) 0.1288(7)
C248 C -0.3055(18) 0.443(2) 0.1553(13)
H233 H -0.28740 0.40900 0.14690
H234 H -0.35630 0.43380 0.14780
H235 H -0.28880 0.45220 0.18630
C249 C -0.3310(14) 0.4748(16) 0.0855(8)
H236 H -0.31720 0.50350 0.06640
H237 H -0.37940 0.47440 0.08620
H238 H -0.32610 0.43620 0.07510
C250 C -0.3118(16) 0.5453(15) 0.1420(14)
H239 H -0.29360 0.57700 0.12640
H240 H -0.29840 0.55710 0.17280
H241 H -0.36240 0.53640 0.13230
C251 C 0.368(3) 0.813(3) 0.1534(18)
H242 H 0.34970 0.84690 0.14170
H243 H 0.33450 0.79110 0.16820
Cl12 Cl 0.6972(7) 0.7077(7) 0.0197(4)
O42 O 0.584(3) 0.351(3) 0.9301(16)
O43 O 0.455(6) 0.431(4) 0.003(3)
C252 C 0.383(3) 0.772(3) 0.1173(19)
H244 H 0.34060 0.75870 0.09510
H245 H 0.40080 0.73890 0.13010
H246 H 0.41810 0.79440 0.10450
C253 C 0.3158(18) 1.6447(13) 0.1744(10)
H247 H 0.35760 1.66940 0.17010
H248 H 0.27570 1.66340 0.16460
H249 H 0.30850 1.60710 0.15790
O44 O 0.435(3) 0.508(2) 0.1363(17)
Cl13 Cl 0.1510(4) 0.2181(5) 0.2280(4)
Cl14 Cl 0.1484(14) 0.1279(6) 0.2681(5)
C254 C 0.0912(9) 0.1801(11) 0.2559(10)
Cl15 Cl 0.0053(4) 0.1903(3) 0.2186(2)
O45 O 0.5651(7) 0.4704(5) 0.5421(4)
C255 C 0.776(2) 0.6929(18) 0.0264(15)
H250 H 0.78350 0.68160 -0.00230
O46 O 0.456(3) 0.446(3) 0.099(2)
O47 O 0.502(4) 0.570(4) 0.185(3)
O48 O -0.4212(6) 0.4509(5) 0.4557(4)
O49 O 0.6965(7) 0.4542(6) 0.5346(4)
O50 O -0.4190(9) 0.3982(8) 0.2053(6)
Cl16? Cl 0.0176(13) 0.1241(12) 0.2570(9)
#END
