
###########################################################################
#
#                 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.
# 
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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###########################################################################

data_CSD_CIF_SOBWIQ
_audit_creation_date 2008-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOBWIQ
_database_code_depnum_ccdc_archive 'CCDC 677155'
_chemical_formula_sum 'C212 H223 Cl18 F5 N36 O42.5'
_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 18.6735(3)
_cell_length_b 24.7835(3)
_cell_length_c 26.9042(7)
_cell_angle_alpha 80.920(6)
_cell_angle_beta 85.094(6)
_cell_angle_gamma 70.093(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.70
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 0.7130(2) 0.4024(2) 0.02841(17)
Cl2 Cl 0.5936(3) 0.5082(2) -0.01049(18)
F1 F 0.4737(3) 0.2615(2) 0.8408(2)
F2 F 0.3171(3) 0.4066(3) 0.7361(2)
Cl3 Cl 0.7514(3) 0.4876(2) -0.04235(18)
F3 F 0.6477(4) 0.1938(3) 0.6274(3)
F4 F 0.6903(3) 0.2339(3) 0.7776(2)
O1 O 0.5729(4) 0.3869(3) 0.9410(2)
N1 N 0.5565(4) 0.3818(3) 0.8616(3)
F5 F 0.4166(4) 0.3394(3) 0.5921(2)
N2 N 0.6641(5) 0.2821(4) 0.8631(3)
O2 O 0.3187(5) 0.5739(4) 0.7082(3)
O3 O 0.7088(4) 0.4242(3) 0.8731(3)
O4 O 0.6779(4) 0.4738(3) 0.5618(3)
N3 N 0.7620(5) 0.3750(4) 0.8072(3)
O5 O 0.8915(5) 0.2081(4) 0.6511(3)
N4 N 0.3993(5) 0.3421(4) 0.8949(4)
O6 O 0.5029(4) 0.6023(3) 0.8017(3)
N5 N 0.4234(5) 0.4933(4) 0.7246(4)
N6 N 0.4376(6) 0.4807(5) 0.6246(4)
Cl4 Cl 0.0731(3) 0.0793(3) 0.6550(2)
O7 O 0.7987(4) 0.1973(3) 0.9851(3)
N7 N 0.6676(4) 0.4646(4) 0.7451(3)
N8 N 0.2994(5) 0.4182(4) 0.8364(4)
O8 O 0.1301(5) 0.5447(4) 0.6212(3)
O9 O 0.3366(4) 0.3862(3) 0.9643(3)
C1 C 0.4524(6) 0.2947(4) 0.9193(4)
N9 N 0.7812(5) 0.2811(4) 0.6670(3)
O10 O 1.0186(4) 0.1468(4) 0.8201(3)
N10 N 0.4833(5) 0.4417(4) 0.7960(3)
C2 C 0.8577(6) 0.2802(5) 0.8031(3)
C3 C 0.2487(7) 0.4584(5) 0.8021(5)
C4 C 0.7313(6) 0.2051(5) 0.8198(5)
C5 C 0.6037(6) 0.5149(6) 0.8156(5)
O11 O 0.1138(5) 0.5549(4) 0.8818(3)
N11 N 0.8360(4) 0.2852(4) 0.7574(3)
N12 N 0.2243(6) 0.4748(4) 0.6651(4)
O12 O 0.1714(5) 0.4693(4) 0.4482(3)
Cl5 Cl 0.7331(4) 0.0140(3) 0.4344(3)
C6 C 0.8191(6) 0.3273(5) 0.8334(4)
C7 C 0.4900(6) 0.2566(5) 0.8900(4)
Cl6 Cl -0.0090(4) 0.1084(3) 0.5638(3)
C8 C 0.7120(7) 0.4192(6) 0.8298(4)
C9 C 0.2572(7) 0.4544(6) 0.7504(5)
N13 N 0.4785(6) 0.2766(5) 0.5155(4)
Cl7 Cl 0.2119(5) 0.6441(4) 0.8361(3)
C10 C 0.6933(7) 0.2815(6) 0.9516(5)
O13 O 0.1270(4) 0.2192(4) 0.7530(3)
O14 O 0.6417(5) 0.1356(4) 1.0200(4)
O15 O 0.5092(4) 0.4103(4) 0.5166(3)
C11 C 0.6250(6) 0.5090(5) 0.6610(4)
N14 N 0.1862(5) 0.1649(4) 0.8772(4)
N15 N 0.5666(6) 0.3943(4) 0.5942(3)
C12 C 0.7172(6) 0.2317(5) 0.8613(4)
C13 C 0.3917(6) 0.1708(6) 0.9839(4)
C14 C 0.3962(7) 0.1581(6) 0.9338(6)
N16 N 0.2859(6) 0.2665(5) 0.8203(4)
N17 N 0.6914(5) 0.4681(5) 0.6460(4)
C15 C 0.8379(6) 0.3224(5) 0.8825(4)
N18 N 0.7939(6) 0.1334(5) 0.7656(4)
C16 C 0.6512(6) 0.3065(5) 0.9023(4)
C17 C 0.3713(8) 0.5353(6) 0.6941(5)
C18 C 0.3779(7) 0.5253(6) 0.6417(4)
C19 C 0.3442(7) 0.3838(5) 0.9195(4)
C20 C 0.8748(6) 0.2409(5) 0.7305(4)
N19 N 0.3531(6) 0.1935(5) 0.8939(4)
C21 C 0.4459(7) 0.4727(6) 0.5777(4)
C22 C 0.3792(6) 0.5269(4) 0.8071(4)
C23 C 0.6170(6) 0.5114(5) 0.7140(4)
C24 C 0.2836(7) 0.4317(6) 0.8822(4)
C25 C 0.7972(6) 0.4087(5) 0.5990(5)
C26 C 0.5585(7) 0.5541(5) 0.7348(5)
C27 C 0.7873(6) 0.1546(7) 0.8090(5)
O16 O 0.3734(6) 0.3180(4) 0.3793(3)
N20 N 0.6777(6) 0.3359(4) 0.6251(3)
O17 O 0.9086(5) 0.0569(4) 0.7713(4)
O18 O 0.9221(4) 0.3167(4) 0.5090(4)
O19 O 0.5352(6) 0.0072(5) 0.8677(5)
N21 N 0.7730(5) 0.1212(4) 0.6732(4)
C28 C 0.4256(7) 0.4897(6) 0.7776(4)
C29 C 0.7551(7) 0.2262(5) 0.9485(4)
N22 N 0.2969(9) 0.2573(6) 0.7376(6)
C30 C 0.7140(7) 0.4527(6) 0.5995(5)
C31 C 0.5902(5) 0.3629(4) 0.9067(2)
C32 C 0.5069(6) 0.5960(5) 0.6983(5)
C33 C 0.6595(7) 0.4712(6) 0.7914(4)
C34 C 0.4083(7) 0.3248(5) 0.5125(6)
C35 C 0.2561(10) 0.2873(8) 0.8653(6)
C36 C 0.7662(6) 0.2011(5) 0.9064(5)
C37 C 0.4511(8) 0.1013(6) 0.9231(6)
O20 O 0.3327(6) 0.2370(5) 1.0389(4)
Cl8 Cl 0.1085(7) 0.7023(5) 0.7659(4)
C38 C 0.9625(7) 0.1913(6) 0.7973(5)
C39 C 0.5307(6) 0.2372(5) 0.9876(5)
C40 C 0.1500(6) 0.2061(6) 0.8401(5)
C41 C 0.4780(6) 0.2869(4) 0.9690(4)
O21 O 0.5564(5) 0.3895(4) 0.7064(3)
C42 C 0.3058(7) 0.2442(6) 0.9066(5)
C43 C 0.4955(6) 0.4336(5) 0.8451(5)
O22 O 0.2091(6) 0.3305(4) 0.8685(4)
C44 C 0.1743(7) 0.5110(6) 0.8664(6)
C45 C 0.5741(8) 0.5507(6) 0.6298(4)
C46 C 0.6484(9) 0.3237(6) 0.5413(5)
C47 C 0.4512(6) 0.4692(4) 0.8786(4)
C48 C 0.5566(7) 0.5573(5) 0.7836(5)
C49 C 0.8183(6) 0.3842(5) 0.5527(5)
C50 C 0.2918(6) 0.2622(5) 0.9524(6)
Cl9 Cl 0.1160(4) 0.1471(3) 0.5683(3)
C51 C 0.3953(8) 0.5138(7) 0.5438(5)
C52 C 0.5084(8) 0.4266(6) 0.5576(5)
C53 C 0.2066(7) 0.4894(6) 0.7127(5)
O23 O 0.0374(5) 0.3272(5) 0.9071(3)
O24 O 0.2214(6) 0.0565(5) 0.9322(4)
C54 C 0.2228(7) 0.4720(6) 0.9027(4)
C55 C 0.5514(7) 0.2021(6) 0.9067(5)
N23 N 0.8331(6) 0.3978(5) 0.6381(3)
N24 N 0.2829(6) 0.4279(5) 0.5844(4)
C56 C 0.4978(7) 0.6094(6) 0.8557(5)
C57 C 0.9393(6) 0.1929(6) 0.7497(5)
C58 C 0.2044(8) 0.1382(7) 0.9640(6)
O25 O 0.6048(6) 0.1615(4) 0.4582(4)
C59 C 0.8958(6) 0.2749(6) 0.9046(4)
N25 N 0.4429(5) 0.0919(5) 0.8740(5)
C60 C 0.7410(8) 0.2910(7) 0.6222(5)
C61 C 0.475(1) 0.2558(6) 0.4286(5)
C62 C 0.3096(9) 0.4013(6) 0.5434(6)
C63 C 0.1735(8) 0.4884(6) 0.5330(4)
C64 C 0.9336(6) 0.2352(6) 0.8756(4)
N26 N 0.3788(7) 0.0822(4) 0.7943(4)
C65 C 0.0952(6) 0.2620(5) 0.8487(7)
C66 C 0.1822(7) 0.5028(6) 0.8158(6)
C67 C 0.9092(8) 0.3570(6) 0.6355(5)
C68 C 0.9215(8) 0.2350(6) 0.8256(4)
C69 C 0.5676(6) 0.1982(5) 0.9578(7)
C70 C 0.5115(7) 0.5914(5) 0.6504(5)
C71 C 0.3289(8) 0.5672(6) 0.6073(5)
C72 C 0.2007(8) 0.4622(7) 0.4950(6)
C73 C 0.9579(9) 0.3456(8) 0.6767(5)
C74 C 0.3353(9) 0.2256(8) 0.9922(6)
C75 C 0.7671(8) 0.2608(6) 0.5819(5)
C76 C 0.3950(7) 0.5162(6) 0.8584(4)
C77 C 0.1185(7) 0.2342(6) 0.9391(5)
C78 C 0.8374(7) 0.0827(6) 0.6927(5)
C79 C 0.6952(8) 0.1539(6) 0.6014(5)
C80 C 0.8515(7) 0.2407(6) 0.6791(4)
C81 C 0.8896(8) 0.3438(6) 0.5482(5)
C82 C 0.3750(9) 0.3365(6) 0.4653(5)
N27 N 0.9281(7) 0.3798(6) 0.7222(4)
C83 C 0.4939(7) 0.0650(7) 0.9618(6)
C84 C 0.2179(8) 0.4718(7) 0.5784(7)
N28 N 0.5858(7) 0.1615(5) 0.8755(4)
C85 C 0.1681(7) 0.1828(6) 0.9240(5)
C86 C 0.7620(8) 0.1174(6) 0.6237(5)
C87 C 0.4492(9) 0.0438(6) 0.7986(5)
C88 C 0.1859(9) 0.4998(7) 0.6227(6)
N29 N 0.2355(6) 0.1482(5) 0.7832(4)
C89 C 0.0805(9) 0.2786(8) 0.8938(7)
C90 C 0.8910(7) 0.0412(6) 0.6705(6)
C91 C 1.0577(7) 0.1030(6) 0.7920(4)
C92 C 0.6327(8) 0.3494(6) 0.5848(5)
C93 C 0.1327(7) 0.5421(5) 0.7786(5)
C94 C 0.8512(11) 0.0900(7) 0.7448(7)
C95 C 0.5081(8) 0.2466(6) 0.4784(5)
C96 C 0.6821(9) 0.1517(6) 0.5553(6)
O26 O 0.3122(7) 0.0588(5) 0.9755(4)
C97 C 0.8315(7) 0.1239(5) 0.8538(5)
C98 C 0.1454(6) 0.5326(5) 0.7302(5)
C99 C 0.6253(9) 0.140(1) 0.9712(6)
C100 C 0.2732(9) 0.1230(6) 0.7414(6)
C101 C 0.3778(10) 0.3559(7) 0.5488(5)
C102 C 0.4090(8) 0.3035(6) 0.4249(5)
C103 C 0.8107(7) 0.0737(6) 0.5956(5)
N30 N 0.2539(10) 0.0801(7) 0.9554(5)
C104 C 0.1095(7) 0.2470(7) 0.9852(5)
C105 C 0.8763(6) 0.3301(5) 0.4655(4)
C106 C 0.6614(8) 0.1022(7) 0.9353(10)
O27 O 0.7262(7) 0.0307(5) 0.8618(6)
C107 C 0.3045(9) 0.3825(6) 0.4592(5)
O28 O 0.9274(5) -0.0077(5) 0.5960(4)
C108 C 0.7169(9) 0.2804(7) 0.5421(4)
C109 C 0.7981(7) 0.0696(6) 0.5474(5)
C110 C 0.1670(7) 0.1921(5) 0.7897(4)
Cl10 Cl 0.6001(7) -0.0113(5) 0.4702(4)
C111 C 0.4025(9) 0.2900(6) 0.3389(5)
C112 C 0.6785(8) 0.4570(6) -0.0245(5)
N31 N 0.6142(6) 0.1913(5) 0.5342(4)
C113 C 1.0296(8) 0.3079(6) 0.6748(6)
C114 C 0.2431(9) 0.1322(6) 0.6969(4)
N32 N 0.5515(18) 0.1022(10) 0.6523(7)
C115 C 0.8221(7) 0.1476(6) 0.8961(5)
C116 C 0.3514(9) 0.0832(6) 0.7488(5)
C117 C 0.2584(13) 0.291(1) 0.7710(6)
C118 C 0.4821(8) 0.0476(6) 0.8483(8)
C119 C 0.9352(6) 0.3288(6) 0.5929(4)
C120 C 0.9249(9) 0.2975(7) 0.4286(5)
C121 C 0.2731(10) 0.4126(7) 0.4969(5)
C122 C 0.3494(14) 0.0622(10) 0.6623(7)
C123 C 0.4430(9) 0.1272(8) 1.0166(5)
C124 C 0.6725(11) 0.0723(8) 0.8519(8)
C125 C 1.1181(8) 0.0554(7) 0.8245(5)
C126 C 0.6935(11) 0.0805(5) 1.0530(11)
N33 N 0.6399(7) 0.0908(7) 0.8040(9)
C127 C 0.1959(8) 0.1505(7) 1.0122(5)
C128 C 0.7943(11) 0.2234(7) 1.0315(6)
C129 C 0.7344(9) 0.1093(8) 0.5260(6)
O29 O 0.4919(8) -0.0166(6) 0.6865(5)
C130 C 0.8821(8) 0.0373(7) 0.6223(5)
C131 C 0.1026(9) 0.5638(7) 0.9352(5)
C132 C 0.5812(7) 0.1959(6) 0.4898(6)
C133 C 0.2060(11) 0.3326(12) 0.6803(12)
C134 C 0.4315(9) 0.6642(9) 0.8666(8)
Cl11 Cl 0.5861(14) 0.8625(11) 0.8293(9)
C135 C 0.3385(9) 0.5562(7) 0.5578(7)
C136 C 0.6459(7) 0.0635(6) 0.7590(7)
C137 C 0.6389(9) 0.1144(8) 0.8910(9)
C138 C 0.4883(8) 0.0088(6) 0.7657(6)
C139 C 0.4252(10) 0.7208(9) 0.8339(7)
Cl12 Cl 0.6951(9) 0.8719(7) 0.8748(6)
C140 C 0.0912(9) 0.5022(7) 0.4484(6)
C141 C 0.6082(14) 0.0686(9) 0.6831(9)
C142 C 1.0136(9) 0.2908(6) 0.5932(5)
C143 C 0.1456(8) 0.2074(9) 1.0239(6)
N34 N 0.5958(10) 0.0982(7) 0.7271(7)
O30 O 0.9691(9) 0.3603(11) 0.7523(7)
O31 O 0.8769(6) 0.4118(7) 0.7220(4)
Cl13 Cl 0.7341(7) -0.0518(5) 0.5291(5)
C144 C 0.4938(10) 0.0778(9) 1.0060(8)
C145 C 0.6558(18) 0.0706(9) 1.1027(9)
O32 O 0.5971(17) 0.0515(11) 0.5800(9)
Cl14 Cl 0.7034(10) 0.8654(8) 0.7794(7)
C146 C 0.2799(15) 0.0987(11) 0.6592(8)
C147 C 1.0801(9) 0.0298(8) 0.8642(6)
C148 C 0.0619(8) 0.5063(8) 0.3951(5)
Cl15 Cl 0.2608(7) 0.7117(5) 0.7594(5)
N35 N 0.4135(12) 0.1682(9) 0.5982(6)
C149 C 0.335(2) 0.3106(10) 0.3021(9)
C150 C 1.0549(9) 0.2772(8) 0.6352(7)
C151 C 0.4313(9) 0.6667(6) 0.9218(6)
C152 C 0.6984(12) 0.1108(12) 1.1101(10)
C153 C 0.8542(13) 0.1878(10) 1.0633(7)
C154 C 1.1717(7) 0.0086(6) 0.7926(5)
C155 C 0.5170(15) -0.1196(11) 0.6304(10)
C156 C 0.2320(13) 0.3601(12) 1.1197(9)
O33 O 0.4595(7) 0.1760(5) 0.7182(4)
C157 C 0.7266(18) -0.0014(17) 0.720(2)
C158 C 0.9294(13) 0.1944(9) 1.0343(8)
C159 C -0.0195(8) 0.5446(8) 0.3930(5)
C160 C 0.9998(8) -0.0475(7) 0.6153(6)
C161 C 0.8831(9) 0.3068(7) 0.3791(6)
O34 O 0.8741(16) 0.9781(12) 0.9449(11)
C162 C 0.2907(12) 0.3005(12) 1.1041(7)
C163 C 0.5619(14) -0.0663(11) 0.6961(11)
C164 C 0.369(1) 0.3080(9) 1.1013(5)
C165 C 0.0002(8) 0.3711(6) 0.8658(7)
C166 C 0.2806(11) 0.2913(11) 1.0526(7)
C167 C 0.5100(11) 0.3499(8) 0.7141(7)
C168 C 0.0445(10) 0.1270(8) 0.6039(7)
C169 C 0.6761(18) 0.0002(13) 0.4841(12)
C170 C 0.4612(16) 0.1234(13) 0.5249(6)
C171 C 0.3822(9) 0.0565(6) 0.7148(6)
C172 C 0.5448(16) 0.0884(13) 0.6011(8)
C173 C 0.4604(12) 0.1347(11) 0.5739(9)
C174 C -0.0444(15) 0.4261(11) 0.8886(9)
C175 C -0.0843(14) 0.4770(9) 0.8429(12)
C176 C 0.0151(16) 0.4470(11) 0.9171(13)
C177 C -0.0342(10) 0.6161(10) 0.9264(8)
C178 C 0.2038(12) 0.6655(9) 0.7732(8)
C179 C 0.259(2) 0.2924(19) 0.6821(15)
C180 C 0.671(4) 0.0232(19) 0.672(3)
C181 C 0.4531(17) 0.0175(9) 0.7166(8)
C182 C 0.600(2) 0.101(2) 1.1349(11)
C183 C 0.3338(19) 0.2000(18) 0.5313(9)
C184 C 0.8413(12) 0.2169(12) 1.1133(7)
C185 C 0.052(2) 0.6751(16) 0.9138(13)
C186 C 0.694(2) 0.0295(13) 0.7524(16)
C187 C 0.9409(16) 0.2323(12) 0.448(1)
C188 C 1.0414(12) -0.0776(10) 0.5718(8)
C189 C 0.0675(15) 0.4476(10) 0.3863(9)
C190 C 0.5832(19) -0.0931(10) 0.6384(9)
C191 C 0.310(2) 0.3614(18) 0.2900(11)
C192 C 0.1636(15) 0.3623(11) 0.7100(12)
C193 C 0.5433(12) 0.2843(9) 0.7231(12)
N36 N 0.3255(16) 0.2407(12) 0.6593(7)
O35 O 0.2455(12) 0.2773(9) 0.5869(5)
O36 O 0.679(2) 0.2716(14) 0.4018(13)
C194 C 0.3493(15) 0.2078(11) 0.5787(8)
C195 C 0.9601(17) 1.010(2) 0.9935(16)
Cl16 Cl 0.9649(15) 0.9165(11) 0.8474(10)
C196 C 0.3048(12) 0.2436(10) 0.6108(9)
C197 C 0.668(3) 0.211(2) 0.3513(9)
C198 C 0.675(3) 0.2711(17) 0.3515(15)
Cl17 Cl 1.0732(19) 0.9011(14) 0.7594(12)
C199 C 0.681(3) 0.1144(18) 0.311(4)
C200 C 0.4968(17) 0.2016(14) 0.7372(8)
C201 C 0.6508(18) 0.1802(13) 0.3104(12)
C202 C 0.3796(13) 0.2859(15) 0.2522(8)
C203 C 1.1026(17) -0.1224(13) 0.6043(10)
C204 C 0.389(2) 0.1591(14) 0.5079(10)
C205 C 0.6588(17) -0.1356(14) 0.6455(13)
C206 C 0.6410(17) 0.9097(14) 0.8215(10)
C207 C 0.0405(11) 0.6199(10) 0.9385(9)
C208 C 0.1920(12) 0.3400(9) 0.7606(9)
O37 O 0.645(3) 0.1042(12) 0.2698(14)
O38 O 0.1960(17) 0.4608(13) 0.3020(18)
O39 O 0.785(3) 0.561(2) 0.7866(18)
O40 O 0.809(3) 0.875(2) 0.8389(19)
C209 C 0.4807(13) 0.2705(8) 0.7099(11)
Cl18 Cl 0.2213(7) 0.2901(5) 0.4212(5)
Cl19 Cl 0.1339(7) 0.3366(6) 0.4999(5)
Cl20 Cl 0.1819(11) 0.2167(9) 0.5005(7)
Cl21 Cl 0.9405(14) 0.8793(11) 0.7485(9)
C210 C 0.978(2) 0.916(2) 0.7834(13)
O41 O -0.0833(17) 0.5734(13) 0.7464(11)
O42 O -0.091(6) 0.703(5) 0.737(4)
O43 O 0.860(6) -0.140(5) 0.621(4)
C211 C 0.943(3) 0.969(2) 0.9820(19)
O44 O 0.811(3) 0.798(2) 0.8285(18)
C212 C 0.1422(18) 0.2826(11) 0.4607(10)
H1 H 0.57470 0.35900 0.83930
H2 H 0.75900 0.37600 0.77530
H3 H 0.39990 0.34640 0.86250
H4 H 0.45780 0.46690 0.71030
H5 H 0.75900 0.30300 0.68940
H6 H 0.59990 0.51440 0.85030
H7 H 0.26520 0.44590 0.66190
H8 H 0.68100 0.29950 0.98050
H9 H 0.55930 0.40390 0.62400
H10 H 0.32530 0.23560 0.82230
H11 H 0.72270 0.44980 0.66940
H12 H 0.81110 0.35180 0.90150
H13 H 0.75510 0.14980 0.74690
H14 H 0.33850 0.55830 0.79410
H15 H 0.46890 0.62730 0.70970
H16 H 0.54140 0.23030 1.02160
H17 H 0.45790 0.31640 0.98880
H18 H 0.56810 0.39390 0.73380
H19 H 0.58100 0.55180 0.59500
H20 H 0.61570 0.33470 0.51450
H21 H 0.45970 0.46140 0.91300
H22 H 0.78460 0.39540 0.52650
H23 H 0.25480 0.29730 0.95740
H24 H 0.40300 0.51040 0.50970
H25 H 0.21460 0.47330 0.93720
H26 H 0.54530 0.61210 0.86520
H27 H 0.49010 0.57560 0.87590
H28 H 0.96470 0.16350 0.73040
H29 H 0.90740 0.27120 0.93820
H30 H 0.40700 0.11870 0.85770
H31 H 0.49560 0.23290 0.40330
H32 H 0.12620 0.51760 0.53180
H33 H 0.97290 0.20390 0.89050
H34 H 0.06970 0.28700 0.82140
H35 H 0.47260 0.61560 0.62960
H36 H 0.29230 0.60030 0.61710
H37 H 0.81320 0.23060 0.58110
H38 H 0.36540 0.54250 0.87930
H39 H 0.52530 0.02840 0.95530
H40 H 0.25960 0.13350 0.81060
H41 H 0.93310 0.01600 0.68790
H42 H 1.08220 0.11840 0.76260
H43 H 1.02250 0.08680 0.78060
H44 H 0.09250 0.57370 0.78770
H45 H 0.86680 0.08710 0.85260
H46 H 0.11040 0.55690 0.70680
H47 H 0.07800 0.28360 0.99150
H48 H 0.86020 0.37130 0.45330
H49 H 0.83140 0.31860 0.47330
H50 H 0.70170 0.06840 0.94460
H51 H 0.28030 0.39170 0.42870
H52 H 0.73190 0.26210 0.51340
H53 H 0.83150 0.04100 0.52990
H54 H 0.41880 0.24830 0.34860
H55 H 0.44560 0.30060 0.32350
H56 H 0.58900 0.21720 0.55280
H57 H 1.06220 0.30290 0.70070
H58 H 0.19670 0.16150 0.69060
H59 H 0.51830 0.13250 0.66250
H60 H 0.85550 0.12720 0.92160
H61 H 0.97230 0.30650 0.42240
H62 H 0.37600 0.04210 0.63640
H63 H 0.44080 0.13410 1.04970
H64 H 1.14920 0.07340 0.83910
H65 H 0.70390 0.04690 1.03570
H66 H 0.74170 0.08540 1.05770
H67 H 0.60980 0.12620 0.80070
H68 H 0.22210 0.12270 1.03780
H69 H 0.79850 0.26170 1.02290
H70 H 0.74560 0.22720 1.04900
H71 H 0.72440 0.10920 0.49280
H72 H 0.14930 0.56470 0.94780
H73 H 0.08880 0.53250 0.95520
H74 H 0.19100 0.34660 0.64730
H75 H 0.38490 0.65630 0.86150
H76 H 0.30350 0.57980 0.53430
H77 H 0.53520 -0.01960 0.77310
H78 H 0.42500 0.71610 0.79910
H79 H 0.46780 0.73230 0.83900
H80 H 0.37880 0.75000 0.84250
H81 H 0.08300 0.54070 0.45650
H82 H 0.06390 0.48320 0.47350
H83 H 1.03600 0.27530 0.56410
H84 H 0.13870 0.21610 1.05680
H85 H 0.52800 0.05350 1.02970
H86 H 0.68200 0.03150 1.11940
H87 H 0.25350 0.10250 0.63030
H88 H 1.11710 0.00100 0.88570
H89 H 1.04950 0.01190 0.85040
H90 H 1.04800 0.05910 0.88340
H91 H 0.09280 0.52210 0.36950
H92 H 0.29450 0.29410 0.31400
H93 H 1.10090 0.24670 0.63710
H94 H 0.38930 0.69930 0.93060
H95 H 0.47820 0.67070 0.92980
H96 H 0.42640 0.63170 0.94040
H97 H 0.69780 0.11370 1.14530
H98 H 0.67430 0.14850 1.09200
H99 H 0.75020 0.09560 1.09790
H100 H 0.85550 0.14750 1.06990
H101 H 1.20830 -0.02050 0.81410
H102 H 1.19770 0.02660 0.76650
H103 H 1.14170 -0.00900 0.77780
H104 H 0.47010 -0.08840 0.62320
H105 H 0.51020 -0.14400 0.66060
H106 H 0.53170 -0.14180 0.60290
H107 H 0.24360 0.36500 1.15240
H108 H 0.18100 0.35900 1.12050
H109 H 0.23620 0.39180 1.09550
H110 H 0.41470 0.18810 0.72750
H111 H 0.77270 -0.03180 0.72200
H112 H 0.97320 0.17030 1.05310
H113 H 0.92720 0.23400 1.03080
H114 H 0.93330 0.18260 1.00160
H115 H -0.03810 0.54750 0.36010
H116 H -0.02340 0.58240 0.39970
H117 H -0.04940 0.52850 0.41780
H118 H 0.99140 -0.07540 0.64280
H119 H 1.02870 -0.02660 0.62740
H120 H 0.91620 0.28340 0.35570
H121 H 0.86890 0.34690 0.36490
H122 H 0.83810 0.29600 0.38600
H123 H 0.89060 0.97830 0.91560
H124 H 0.28910 0.26730 1.12890
H125 H 0.55340 -0.09510 0.72260
H126 H 0.60260 -0.05420 0.70550
H127 H 0.40710 0.27380 1.09150
H128 H 0.38020 0.31400 1.13370
H129 H 0.36880 0.34090 1.07700
H130 H -0.03390 0.35810 0.84930
H131 H 0.03800 0.37850 0.84110
H132 H 0.22880 0.29210 1.04990
H133 H 0.28800 0.32290 1.02880
H134 H 0.47880 0.35950 0.68480
H135 H 0.47520 0.36110 0.74250
H136 H 0.50020 0.09810 0.50750
H137 H -0.08350 0.41890 0.91270
H138 H -0.11360 0.51170 0.85660
H139 H -0.11730 0.46450 0.82530
H140 H -0.04560 0.48450 0.81980
H141 H -0.01310 0.48020 0.93310
H142 H 0.05100 0.45670 0.89270
H143 H 0.04200 0.41600 0.94200
H144 H -0.04160 0.58240 0.94600
H145 H -0.03420 0.61340 0.89120
H146 H -0.07470 0.65010 0.93430
H147 H 0.68070 0.00850 0.64140
H148 H 0.61730 0.09080 1.16870
H149 H 0.55450 0.09070 1.13360
H150 H 0.58790 0.14170 1.12480
H151 H 0.28800 0.22160 0.51620
H152 H 0.88110 0.19490 1.13610
H153 H 0.79290 0.21760 1.12890
H154 H 0.84230 0.25580 1.10520
H155 H 0.09810 0.67740 0.92510
H156 H 0.00950 0.70750 0.92250
H157 H 0.05550 0.67570 0.87790
H158 H 0.72300 0.01760 0.78100
H159 H 0.97330 0.20940 0.42390
H160 H 0.89370 0.22440 0.45260
H161 H 0.96580 0.22260 0.47960
H162 H 0.05380 0.44890 0.35250
H163 H 0.03340 0.43390 0.40950
H164 H 0.11880 0.42190 0.39140
H165 H 0.58420 -0.06220 0.61090
H166 H 0.28310 0.37970 0.31810
H167 H 0.27630 0.36990 0.26280
H168 H 0.35160 0.37570 0.27920
H169 H 0.12020 0.39400 0.70180
H170 H 0.58780 0.26970 0.70140
H171 H 0.55620 0.26990 0.75790
H172 H 0.36510 0.21650 0.67420
H173 H 0.67460 0.30430 0.40690
H174 H 0.92810 1.02540 1.02180
H175 H 0.95130 1.04100 0.96520
H176 H 0.71630 0.18420 0.36440
H177 H 0.63040 0.20880 0.37780
H178 H 0.72140 0.27430 0.33350
H179 H 0.63150 0.30190 0.33720
H180 H 0.73560 0.10020 0.30700
H181 H 0.66620 0.09520 0.34300
H182 H 0.55080 0.18010 0.73390
H183 H 0.48340 0.20140 0.77280
H184 H 0.59580 0.19220 0.30930
H185 H 0.66840 0.19650 0.27850
H186 H 0.40400 0.24480 0.25950
H187 H 0.41740 0.30400 0.24150
H188 H 0.34420 0.29420 0.22590
H189 H 1.13750 -0.14870 0.58370
H190 H 1.07930 -0.14350 0.62970
H191 H 1.12960 -0.10340 0.62010
H192 H 0.37720 0.15420 0.47640
H193 H 0.69400 -0.11640 0.65030
H194 H 0.67470 -0.15530 0.61640
H195 H 0.65770 -0.16320 0.67470
H196 H 0.03540 0.62350 0.97450
H197 H 0.16540 0.35870 0.78730
H198 H 0.66300 0.06990 0.26600
H199 H 0.47860 0.27360 0.67360
H200 H 0.43320 0.29610 0.72270
H201 H 0.93240 0.94730 1.01340
H202 H 0.98900 0.94350 0.96720
O34A O 1.1259(16) 1.0219(12) 1.0551(11)
C195A C 1.0399(17) 0.990(2) 1.0065(16)
C211A C 1.057(3) 1.031(2) 1.0180(19)
H123A H 1.10940 1.02170 1.08440
H174A H 1.07190 0.97460 0.97820
H175A H 1.04870 0.95900 1.03480
H201A H 1.06760 1.05270 0.98660
H202A H 1.01100 1.05650 1.03280
#END
