#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300600
loop_
_publ_author_name
'Cotton, F. Albert'
'Liu, Chun Y'
'Murillo, Carlos A.'
'Wang, Xiaoping'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0521473
_journal_year                    2006
_chemical_formula_moiety         'C208 H167 F24 Mo8 N24 O24, C4 H8 O'
_chemical_formula_sum            'C212 H175 F24 Mo8 N24 O25'
_chemical_formula_weight         4682.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.158(9)
_cell_angle_beta                 105.366(7)
_cell_angle_gamma                107.629(8)
_cell_formula_units_Z            2
_cell_length_a                   21.521(9)
_cell_length_b                   24.215(10)
_cell_length_c                   26.002(11)
_cell_measurement_temperature    213(2)
_cell_volume                     12083(9)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.287
_cod_database_code               4300600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.26617(7) 0.40328(6) 0.64044(5) 0.0417(4) Uani 1 1 d . A .
Mo2 Mo -0.32271(7) 0.44811(6) 0.66973(5) 0.0406(4) Uani 1 1 d . A .
Mo3 Mo -0.13193(7) 0.78469(6) 0.41982(5) 0.0423(4) Uani 1 1 d . D .
Mo4 Mo -0.19016(7) 0.81974(6) 0.45779(5) 0.0421(4) Uani 1 1 d . D .
Mo5 Mo 0.37225(7) 0.96538(6) 0.74087(5) 0.0442(4) Uani 1 1 d . C .
Mo6 Mo 0.35040(7) 1.01929(6) 0.79757(5) 0.0419(4) Uani 1 1 d . C .
Mo7 Mo 0.22518(8) 0.60478(6) 0.97878(6) 0.0499(5) Uani 1 1 d . E .
Mo8 Mo 0.20451(7) 0.66962(6) 1.02517(5) 0.0469(5) Uani 1 1 d . E .
N1 N -0.2403(6) 0.4694(6) 0.5941(4) 0.036(3) Uani 1 1 d . . .
N2 N -0.1571(8) 0.7083(6) 0.4555(5) 0.043(4) Uani 1 1 d . . .
N3 N -0.1004(7) 0.8594(5) 0.5309(5) 0.035(3) Uani 1 1 d . . .
N4 N 0.2403(6) 0.9811(5) 0.7518(5) 0.036(3) Uani 1 1 d . . .
N5 N 0.3526(6) 0.8945(5) 0.7828(5) 0.038(3) Uani 1 1 d . . .
N6 N 0.2551(6) 0.6657(7) 0.9284(5) 0.047(4) Uani 1 1 d . . .
N7 N 0.1015(6) 0.6408(6) 0.9672(5) 0.032(3) Uani 1 1 d . . .
N8 N -0.2310(7) 0.5065(6) 0.7373(5) 0.044(4) Uani 1 1 d . . .
N11 N -0.2829(7) 0.3396(6) 0.6893(5) 0.043(4) Uani 1 1 d . . .
N12 N -0.3450(7) 0.3885(6) 0.7199(5) 0.040(4) Uani 1 1 d . . .
N13 N -0.3567(8) 0.3474(6) 0.5701(5) 0.041(4) Uani 1 1 d . . .
N14 N -0.4164(6) 0.3991(6) 0.6031(5) 0.040(4) Uani 1 1 d . . .
N21 N -0.2163(8) 0.7349(6) 0.3472(5) 0.042(4) Uani 1 1 d . . .
N22 N -0.2833(6) 0.7737(6) 0.3871(6) 0.049(4) Uani 1 1 d . . .
N23 N -0.0996(6) 0.8611(5) 0.3858(5) 0.037(3) Uani 1 1 d . . .
N24 N -0.1617(7) 0.9016(6) 0.4323(5) 0.046(4) Uani 1 1 d . . .
N31 N 0.3814(6) 1.0284(7) 0.6898(5) 0.047(4) Uani 1 1 d . . .
N32 N 0.3610(6) 1.0875(6) 0.7547(6) 0.045(4) Uani 1 1 d . . .
N33 N 0.4784(7) 0.9984(7) 0.7885(6) 0.054(4) Uani 1 1 d . . .
N34 N 0.4534(7) 1.0574(6) 0.8502(6) 0.044(4) Uani 1 1 d . . .
N41 N 0.3317(7) 0.6378(7) 1.0308(6) 0.051(4) Uani 1 1 d . . .
N42 N 0.3095(7) 0.7075(6) 1.0802(5) 0.040(4) Uani 1 1 d . . .
N43 N 0.1907(7) 0.5415(6) 1.0236(6) 0.053(4) Uani 1 1 d . . .
N44 N 0.1678(7) 0.6136(6) 1.0756(5) 0.053(4) Uani 1 1 d . . .
O1 O -0.3022(5) 0.5167(4) 0.6290(4) 0.039(3) Uani 1 1 d . . .
O2 O -0.2200(5) 0.7482(5) 0.4951(4) 0.049(3) Uani 1 1 d . . .
O3 O -0.0401(5) 0.8224(5) 0.4880(4) 0.046(3) Uani 1 1 d . . .
O4 O 0.2679(5) 0.9251(4) 0.6896(4) 0.040(3) Uani 1 1 d . . .
O5 O 0.3290(5) 0.9543(5) 0.8436(4) 0.040(3) Uani 1 1 d . . .
O6 O 0.2304(5) 0.7334(4) 0.9803(4) 0.051(3) Uani 1 1 d . . .
O7 O 0.1259(5) 0.5696(4) 0.9193(4) 0.048(3) Uani 1 1 d . . .
O8 O -0.1723(5) 0.4540(5) 0.7049(4) 0.047(3) Uani 1 1 d . . .
O11 O -0.1837(6) 0.1509(7) 0.6863(6) 0.101(5) Uani 1 1 d . A .
O12 O -0.4807(9) 0.4266(7) 0.8705(6) 0.109(5) Uani 1 1 d . A .
O13 O -0.3230(7) 0.1970(6) 0.4034(5) 0.079(4) Uani 1 1 d . A .
O14 O -0.6500(6) 0.4294(6) 0.6333(4) 0.073(4) Uani 1 1 d D A .
O22 O -0.5425(5) 0.7866(5) 0.3682(5) 0.081(4) Uani 1 1 d . D .
O31 O 0.4141(7) 0.9770(6) 0.4843(6) 0.095(4) Uani 1 1 d D C .
O34 O 0.5224(7) 1.2296(6) 1.0441(6) 0.085(4) Uani 1 1 d . C .
C1L C -0.2638(9) 0.5135(8) 0.6003(7) 0.039(5) Uani 1 1 d . A .
C2L C -0.2463(8) 0.5632(8) 0.5699(7) 0.042(4) Uani 1 1 d . . .
C3L C -0.2538(7) 0.5523(7) 0.5164(8) 0.043(4) Uani 1 1 d U A .
H3LA H -0.2700 0.5124 0.4964 0.052 Uiso 1 1 calc R . .
C4L C -0.2391(8) 0.5964(8) 0.4889(7) 0.051(5) Uani 1 1 d . . .
H4LA H -0.2466 0.5858 0.4510 0.061 Uiso 1 1 calc R A .
C5L C -0.2133(7) 0.6565(8) 0.5161(8) 0.044(5) Uani 1 1 d . A .
C6L C -0.2099(8) 0.6679(8) 0.5713(8) 0.050(5) Uani 1 1 d . . .
H6LA H -0.1961 0.7076 0.5911 0.060 Uiso 1 1 calc R A .
C7L C -0.2261(8) 0.6226(9) 0.5971(7) 0.052(5) Uani 1 1 d . A .
H7LA H -0.2234 0.6319 0.6342 0.063 Uiso 1 1 calc R . .
C8L C -0.1945(9) 0.7087(7) 0.4873(6) 0.032(4) Uani 1 1 d . A .
C9L C -0.0459(10) 0.8507(7) 0.5314(8) 0.044(5) Uani 1 1 d . D .
C10L C 0.0207(9) 0.8720(9) 0.5801(6) 0.041(4) Uani 1 1 d . . .
C11L C 0.0641(10) 0.8410(7) 0.5860(7) 0.045(5) Uani 1 1 d . D .
H11B H 0.0502 0.8037 0.5613 0.054 Uiso 1 1 calc R . .
C12L C 0.1276(9) 0.8615(8) 0.6262(8) 0.041(4) Uani 1 1 d . . .
H12B H 0.1557 0.8383 0.6282 0.049 Uiso 1 1 calc R D .
C13L C 0.1510(9) 0.9163(9) 0.6642(7) 0.040(4) Uani 1 1 d . C .
C14L C 0.1060(9) 0.9486(7) 0.6579(6) 0.040(4) Uani 1 1 d . . .
H14B H 0.1189 0.9855 0.6828 0.048 Uiso 1 1 calc R D .
C15L C 0.0433(9) 0.9272(9) 0.6160(8) 0.051(5) Uani 1 1 d . D .
H15A H 0.0155 0.9507 0.6119 0.061 Uiso 1 1 calc R . .
C16L C 0.2231(9) 0.9428(7) 0.7033(7) 0.031(4) Uani 1 1 d . C .
C17L C 0.3325(8) 0.9047(8) 0.8252(6) 0.036(4) Uani 1 1 d U C .
C18L C 0.3092(10) 0.8542(7) 0.8542(6) 0.041(4) Uani 1 1 d . . .
C19L C 0.3509(8) 0.8215(7) 0.8694(6) 0.037(4) Uani 1 1 d . C .
H19C H 0.3929 0.8301 0.8621 0.044 Uiso 1 1 calc R . .
C20L C 0.3306(8) 0.7760(7) 0.8953(5) 0.037(4) Uani 1 1 d . . .
H20C H 0.3579 0.7527 0.9043 0.045 Uiso 1 1 calc R C .
C21L C 0.2699(8) 0.7654(7) 0.9077(5) 0.027(4) Uani 1 1 d U C .
C22L C 0.2329(8) 0.8023(7) 0.8966(6) 0.043(4) Uani 1 1 d . . .
H22C H 0.1938 0.7975 0.9077 0.051 Uiso 1 1 calc R C .
C23L C 0.2523(9) 0.8456(7) 0.8698(7) 0.050(5) Uani 1 1 d . C .
H23C H 0.2258 0.8698 0.8620 0.060 Uiso 1 1 calc R . .
C24L C 0.2516(7) 0.7191(8) 0.9405(7) 0.039(5) Uani 1 1 d . C .
C25L C 0.0829(10) 0.5969(9) 0.9224(8) 0.053(5) Uani 1 1 d U E .
C26L C 0.0162(9) 0.5726(7) 0.8782(8) 0.044(5) Uani 1 1 d . . .
C27L C -0.0450(10) 0.5696(7) 0.8845(7) 0.049(5) Uani 1 1 d . E .
H27C H -0.0462 0.5835 0.9198 0.059 Uiso 1 1 calc R . .
C28L C -0.1061(8) 0.5468(6) 0.8407(7) 0.038(4) Uani 1 1 d U . .
H28C H -0.1477 0.5450 0.8469 0.045 Uiso 1 1 calc R E .
C29L C -0.1068(9) 0.5266(6) 0.7882(6) 0.034(4) Uani 1 1 d . A .
C30L C -0.0457(12) 0.5287(8) 0.7803(7) 0.065(5) Uani 1 1 d . . .
H30C H -0.0446 0.5150 0.7450 0.078 Uiso 1 1 calc R E .
C31L C 0.0153(9) 0.5516(7) 0.8257(9) 0.055(5) Uani 1 1 d . E .
H31C H 0.0570 0.5527 0.8201 0.066 Uiso 1 1 calc R . .
C32L C -0.1729(10) 0.4964(8) 0.7403(7) 0.039(5) Uani 1 1 d U A .
C11 C -0.1894(6) 0.4702(5) 0.5683(4) 0.053(5) Uiso 0.775(16) 1 d PGD A 1
C12 C -0.2072(5) 0.4316(5) 0.5174(4) 0.063(6) Uiso 0.775(16) 1 d PGD A 1
H12 H -0.2528 0.4049 0.5001 0.075 Uiso 0.775(16) 1 calc PR A 1
C13 C -0.1575(5) 0.4326(5) 0.4922(4) 0.077(6) Uiso 0.775(16) 1 d PGD A 1
C14 C -0.0901(5) 0.4721(7) 0.5179(6) 0.082(6) Uiso 0.775(16) 1 d PGD A 1
H14 H -0.0565 0.4727 0.5008 0.099 Uiso 0.775(16) 1 calc PR A 1
C15 C -0.0723(6) 0.5107(7) 0.5687(6) 0.092(9) Uiso 0.775(16) 1 d PGD A 1
H15 H -0.0267 0.5374 0.5861 0.110 Uiso 0.775(16) 1 calc PR A 1
C16 C -0.1219(7) 0.5097(5) 0.5939(5) 0.083(7) Uiso 0.775(16) 1 d PGD A 1
H16 H -0.1099 0.5358 0.6283 0.100 Uiso 0.775(16) 1 calc PR A 1
C17 C -0.1766(8) 0.3912(7) 0.4378(6) 0.129(10) Uiso 0.775(16) 1 d PD A 1
F1 F -0.2363(9) 0.3870(11) 0.4028(7) 0.162(8) Uani 0.775(16) 1 d PDU A 1
F2 F -0.1850(16) 0.3354(7) 0.4424(8) 0.210(14) Uani 0.775(16) 1 d PD A 1
F3 F -0.1307(10) 0.4050(9) 0.4120(8) 0.180(9) Uani 0.775(16) 1 d PD A 1
C11B C -0.1894(6) 0.4702(5) 0.5683(4) 0.053(5) Uiso 0.225(16) 1 d PD A 2
C12B C -0.2077(16) 0.4244(16) 0.5222(15) 0.063(6) Uiso 0.225(16) 1 d PD A 2
H12A H -0.2493 0.3918 0.5123 0.075 Uiso 0.225(16) 1 calc PR A 2
C13B C -0.1643(15) 0.4269(14) 0.4907(10) 0.077(6) Uiso 0.225(16) 1 d PD A 2
C14B C -0.0982(18) 0.470(3) 0.510(2) 0.082(6) Uiso 0.225(16) 1 d PD A 2
H14A H -0.0659 0.4675 0.4922 0.099 Uiso 0.225(16) 1 calc PR A 2
C15B C -0.081(2) 0.517(3) 0.555(2) 0.092(9) Uiso 0.225(16) 1 d PD A 2
H15B H -0.0393 0.5495 0.5645 0.110 Uiso 0.225(16) 1 calc PR A 2
C16B C -0.1240(18) 0.514(2) 0.587(2) 0.083(7) Uiso 0.225(16) 1 d PD A 2
H16B H -0.1093 0.5425 0.6201 0.100 Uiso 0.225(16) 1 calc PR A 2
C17B C -0.189(2) 0.3834(18) 0.4362(11) 0.129(10) Uiso 0.225(16) 1 d PD A 2
F1B F -0.190(5) 0.417(3) 0.400(2) 0.162(8) Uani 0.225(16) 1 d PD A 2
F2B F -0.249(3) 0.339(3) 0.419(3) 0.210(14) Uani 0.225(16) 1 d PD A 2
F3B F -0.143(3) 0.358(3) 0.432(2) 0.180(9) Uani 0.225(16) 1 d PD A 2
C21 C -0.1204(10) 0.6693(9) 0.4530(8) 0.051(5) Uani 1 1 d . . .
C26 C -0.0665(11) 0.6719(8) 0.4973(8) 0.064(6) Uani 1 1 d . . .
H26C H -0.0545 0.6999 0.5306 0.076 Uiso 1 1 calc R . .
C25 C -0.0297(10) 0.6342(11) 0.4937(9) 0.084(7) Uani 1 1 d . . .
H25C H 0.0091 0.6390 0.5235 0.100 Uiso 1 1 calc R . .
C23 C -0.1057(12) 0.5858(9) 0.4031(8) 0.082(7) Uani 1 1 d D F .
C24 C -0.0496(13) 0.5889(12) 0.4460(12) 0.112(8) Uani 1 1 d D . .
C22 C -0.1422(11) 0.6244(10) 0.4028(9) 0.080(7) Uani 1 1 d . . .
H22 H -0.1786 0.6214 0.3718 0.096 Uiso 1 1 calc R . .
C31 C -0.1119(8) 0.8807(9) 0.5811(9) 0.047(5) Uani 1 1 d . . .
C32 C -0.1098(8) 0.8507(8) 0.6223(10) 0.057(5) Uani 1 1 d . . .
H32C H -0.0999 0.8154 0.6180 0.068 Uiso 1 1 calc R . .
C33 C -0.1218(10) 0.8712(13) 0.6699(11) 0.074(7) Uani 1 1 d D G .
C34 C -0.1300(10) 0.9260(15) 0.6802(11) 0.100(8) Uani 1 1 d . . .
H34C H -0.1348 0.9414 0.7136 0.119 Uiso 1 1 calc R . .
C35 C -0.1308(10) 0.9569(10) 0.6399(11) 0.083(7) Uani 1 1 d . . .
H35C H -0.1364 0.9940 0.6456 0.099 Uiso 1 1 calc R . .
C36 C -0.1235(8) 0.9345(10) 0.5913(8) 0.054(5) Uani 1 1 d . . .
H36C H -0.1264 0.9559 0.5639 0.064 Uiso 1 1 calc R . .
C41 C 0.1947(8) 0.9861(7) 0.7806(6) 0.045(4) Uiso 1 1 d . . .
C42 C 0.2082(8) 1.0420(7) 0.8117(6) 0.058(5) Uiso 1 1 d . . .
H42 H 0.2432 1.0754 0.8099 0.069 Uiso 1 1 calc R . .
C43 C 0.1698(9) 1.0489(8) 0.8458(7) 0.064(5) Uiso 1 1 d D B .
C44 C 0.1191(10) 1.0014(9) 0.8471(8) 0.095(6) Uiso 1 1 d . . .
H44 H 0.0917 1.0072 0.8687 0.114 Uiso 1 1 calc R . .
C45 C 0.1051(9) 0.9433(8) 0.8178(7) 0.081(6) Uiso 1 1 d . . .
H45 H 0.0709 0.9102 0.8209 0.098 Uiso 1 1 calc R . .
C46 C 0.1453(8) 0.9369(8) 0.7833(6) 0.061(5) Uiso 1 1 d . . .
H46 H 0.1377 0.8990 0.7625 0.074 Uiso 1 1 calc R . .
C47 C 0.1873(9) 1.1103(12) 0.8808(8) 0.146(12) Uiso 1 1 d D . .
F10 F 0.2538(11) 1.1340(9) 0.9118(11) 0.151(12) Uani 0.73(4) 1 d PD B 1
F11 F 0.1770(18) 1.1473(12) 0.8488(11) 0.170(11) Uani 0.73(4) 1 d PD B 1
F12 F 0.1515(18) 1.1134(12) 0.9145(16) 0.213(14) Uani 0.73(4) 1 d PD B 1
F10B F 0.1286(15) 1.113(2) 0.887(3) 0.151(12) Uani 0.27(4) 1 d PD B 2
F11B F 0.212(4) 1.156(3) 0.860(4) 0.170(11) Uani 0.27(4) 1 d PD B 2
F12B F 0.230(3) 1.122(4) 0.9320(12) 0.213(14) Uani 0.27(4) 1 d PD B 2
C51 C 0.3470(6) 0.8373(4) 0.7566(6) 0.057(5) Uiso 0.60(3) 1 d PGD C 1
C52 C 0.4029(6) 0.8197(6) 0.7568(6) 0.070(6) Uiso 0.60(3) 1 d PGD C 1
H52 H 0.4481 0.8469 0.7752 0.084 Uiso 0.60(3) 1 calc PR C 1
C53 C 0.3919(10) 0.7620(7) 0.7300(7) 0.075(7) Uiso 0.60(3) 1 d PGD C 1
C54 C 0.3250(12) 0.7218(5) 0.7029(10) 0.078(7) Uiso 0.60(3) 1 d PGD C 1
H54 H 0.3176 0.6828 0.6848 0.094 Uiso 0.60(3) 1 calc PR C 1
C55 C 0.2692(9) 0.7394(7) 0.7027(11) 0.084(8) Uiso 0.60(3) 1 d PGD C 1
H55 H 0.2240 0.7123 0.6844 0.101 Uiso 0.60(3) 1 calc PR C 1
C56 C 0.2802(6) 0.7972(7) 0.7296(8) 0.069(6) Uiso 0.60(3) 1 d PGD C 1
H56 H 0.2424 0.8090 0.7294 0.083 Uiso 0.60(3) 1 calc PR C 1
C57 C 0.4496(16) 0.7438(13) 0.7302(11) 0.126(13) Uiso 0.60(3) 1 d PD C 1
F13 F 0.435(3) 0.6860(12) 0.7108(17) 0.23(2) Uani 0.60(3) 1 d PD C 1
F14 F 0.493(3) 0.757(2) 0.7809(14) 0.22(2) Uani 0.60(3) 1 d PD C 1
F15 F 0.487(4) 0.7712(18) 0.7016(19) 0.182(13) Uani 0.60(3) 1 d PD C 1
C51B C 0.3470(6) 0.8373(4) 0.7566(6) 0.057(5) Uiso 0.40(3) 1 d PD C 2
C52B C 0.4109(6) 0.8319(9) 0.7625(16) 0.070(6) Uiso 0.40(3) 1 d PD C 2
H52B H 0.4516 0.8652 0.7807 0.084 Uiso 0.40(3) 1 calc PR C 2
C53B C 0.4149(13) 0.7774(11) 0.7415(11) 0.075(7) Uiso 0.40(3) 1 d PD C 2
C54B C 0.3548(17) 0.7290(10) 0.7122(17) 0.078(7) Uiso 0.40(3) 1 d PD C 2
H54B H 0.3573 0.6934 0.6945 0.094 Uiso 0.40(3) 1 calc PR C 2
C55B C 0.2910(14) 0.7334(9) 0.709(2) 0.084(8) Uiso 0.40(3) 1 d PD C 2
H55B H 0.2505 0.6999 0.6915 0.101 Uiso 0.40(3) 1 calc PR C 2
C56B C 0.2872(7) 0.7873(9) 0.7318(18) 0.069(6) Uiso 0.40(3) 1 d PD C 2
H56B H 0.2442 0.7899 0.7304 0.083 Uiso 0.40(3) 1 calc PR C 2
C57B C 0.4814(19) 0.7711(18) 0.7501(19) 0.126(13) Uiso 0.40(3) 1 d PD C 2
F13B F 0.476(4) 0.716(2) 0.753(3) 0.23(2) Uani 0.40(3) 1 d PD C 2
F14B F 0.531(4) 0.806(3) 0.796(2) 0.22(2) Uani 0.40(3) 1 d PD C 2
F15B F 0.507(5) 0.780(3) 0.710(3) 0.182(13) Uani 0.40(3) 1 d PD C 2
C61 C 0.2614(10) 0.6445(7) 0.8769(9) 0.040(4) Uani 1 1 d . . .
C62 C 0.3192(10) 0.6306(6) 0.8752(7) 0.047(5) Uani 1 1 d . . .
H62A H 0.3532 0.6342 0.9081 0.056 Uiso 1 1 calc R . .
C63 C 0.3268(12) 0.6112(8) 0.8249(10) 0.073(6) Uani 1 1 d D H .
C64 C 0.2729(16) 0.6026(8) 0.7751(8) 0.089(8) Uani 1 1 d . . .
H64A H 0.2770 0.5889 0.7408 0.107 Uiso 1 1 calc R . .
C65 C 0.2158(12) 0.6144(9) 0.7776(10) 0.079(7) Uani 1 1 d . . .
H65A H 0.1800 0.6090 0.7452 0.095 Uiso 1 1 calc R . .
C66 C 0.2108(10) 0.6341(7) 0.8277(9) 0.060(5) Uani 1 1 d . . .
H66A H 0.1703 0.6411 0.8286 0.072 Uiso 1 1 calc R . .
C71 C 0.0645(9) 0.6783(8) 0.9688(8) 0.046(5) Uani 1 1 d . . .
C72 C 0.0559(9) 0.7126(9) 0.9301(8) 0.064(5) Uani 1 1 d . . .
H72 H 0.0775 0.7105 0.9032 0.077 Uiso 1 1 calc R . .
C73 C 0.0179(12) 0.7491(12) 0.9293(11) 0.093(8) Uani 1 1 d D I .
C74 C -0.0134(13) 0.7538(10) 0.9707(14) 0.105(8) Uani 1 1 d . . .
H74A H -0.0385 0.7793 0.9722 0.126 Uiso 1 1 calc R . .
C75 C -0.0056(12) 0.7199(14) 1.0087(10) 0.107(8) Uani 1 1 d . . .
H75A H -0.0281 0.7205 1.0351 0.128 Uiso 1 1 calc R . .
C76 C 0.0340(12) 0.6856(9) 1.0085(9) 0.074(6) Uani 1 1 d . . .
H76A H 0.0410 0.6657 1.0368 0.089 Uiso 1 1 calc R . .
C81 C -0.2355(11) 0.5597(8) 0.7648(7) 0.050(5) Uani 1 1 d . . .
C82 C -0.2903(10) 0.5591(10) 0.7837(7) 0.060(6) Uani 1 1 d . . .
H82A H -0.3223 0.5221 0.7823 0.072 Uiso 1 1 calc R . .
C83 C -0.2992(13) 0.6087(13) 0.8038(8) 0.085(7) Uani 1 1 d D J .
C84 C -0.2553(17) 0.6621(10) 0.8056(9) 0.105(9) Uani 1 1 d . . .
H84A H -0.2624 0.6970 0.8192 0.126 Uiso 1 1 calc R . .
C85 C -0.1984(12) 0.6665(11) 0.7875(10) 0.103(8) Uani 1 1 d . . .
H85A H -0.1670 0.7042 0.7900 0.123 Uiso 1 1 calc R . .
C86 C -0.1887(9) 0.6169(11) 0.7666(7) 0.068(6) Uani 1 1 d . . .
H86A H -0.1516 0.6197 0.7533 0.081 Uiso 1 1 calc R . .
C110 C -0.3169(10) 0.3476(8) 0.7208(7) 0.052(5) Uani 1 1 d . A .
H11C H -0.3222 0.3233 0.7457 0.063 Uiso 1 1 calc R . .
C111 C -0.2573(9) 0.2927(10) 0.6907(7) 0.054(5) Uani 1 1 d . A .
C112 C -0.2940(9) 0.2374(10) 0.6985(7) 0.061(5) Uani 1 1 d . . .
H11D H -0.3365 0.2318 0.7044 0.074 Uiso 1 1 calc R A .
C113 C -0.2691(12) 0.1913(9) 0.6977(8) 0.076(6) Uani 1 1 d . A .
H11E H -0.2951 0.1554 0.7038 0.092 Uiso 1 1 calc R . .
C114 C -0.2096(12) 0.1950(9) 0.6888(7) 0.061(5) Uani 1 1 d . . .
C115 C -0.1735(10) 0.2496(11) 0.6796(7) 0.076(6) Uani 1 1 d . A .
H11F H -0.1326 0.2536 0.6713 0.091 Uiso 1 1 calc R . .
C116 C -0.1957(9) 0.2989(8) 0.6824(6) 0.057(5) Uani 1 1 d U . .
H11G H -0.1684 0.3355 0.6785 0.069 Uiso 1 1 calc R A .
C117 C -0.2195(11) 0.0956(9) 0.6966(9) 0.118(9) Uani 1 1 d . . .
H11H H -0.1943 0.0688 0.6940 0.178 Uiso 1 1 calc R A .
H11I H -0.2653 0.0777 0.6696 0.178 Uiso 1 1 calc R . .
H11J H -0.2232 0.1029 0.7331 0.178 Uiso 1 1 calc R . .
C121 C -0.3799(10) 0.3940(6) 0.7584(9) 0.047(5) Uani 1 1 d . A .
C122 C -0.3516(9) 0.4057(7) 0.8160(9) 0.061(5) Uani 1 1 d . . .
H12E H -0.3069 0.4057 0.8313 0.073 Uiso 1 1 calc R A .
C123 C -0.3871(12) 0.4172(7) 0.8507(8) 0.073(6) Uani 1 1 d . A .
H12F H -0.3661 0.4279 0.8891 0.087 Uiso 1 1 calc R . .
C124 C -0.4557(12) 0.4125(8) 0.8270(10) 0.071(6) Uani 1 1 d U . .
C125 C -0.4811(11) 0.4043(8) 0.7741(8) 0.080(6) Uani 1 1 d . A .
H12G H -0.5247 0.4070 0.7597 0.096 Uiso 1 1 calc R . .
C126 C -0.4480(12) 0.3919(7) 0.7381(7) 0.062(6) Uani 1 1 d . . .
H12H H -0.4708 0.3821 0.7000 0.075 Uiso 1 1 calc R A .
C127 C -0.5457(13) 0.4304(11) 0.8504(9) 0.144(10) Uani 1 1 d . . .
H12I H -0.5626 0.4383 0.8807 0.216 Uiso 1 1 calc R A .
H12J H -0.5773 0.3930 0.8248 0.216 Uiso 1 1 calc R . .
H12K H -0.5425 0.4626 0.8317 0.216 Uiso 1 1 calc R . .
C130 C -0.4117(10) 0.3573(8) 0.5668(8) 0.053(5) Uani 1 1 d . A .
H13B H -0.4516 0.3339 0.5370 0.064 Uiso 1 1 calc R . .
C131 C -0.3493(9) 0.3080(8) 0.5280(9) 0.040(5) Uani 1 1 d . A .
C132 C -0.3888(8) 0.2950(8) 0.4719(9) 0.055(5) Uani 1 1 d . . .
H13C H -0.4227 0.3118 0.4608 0.066 Uiso 1 1 calc R A .
C133 C -0.3767(11) 0.2560(9) 0.4323(7) 0.073(6) Uani 1 1 d . A .
H13D H -0.4027 0.2473 0.3950 0.087 Uiso 1 1 calc R . .
C134 C -0.3287(11) 0.2317(10) 0.4480(11) 0.071(7) Uani 1 1 d . . .
C135 C -0.2901(9) 0.2427(8) 0.5014(10) 0.063(6) Uani 1 1 d . A .
H13E H -0.2564 0.2255 0.5118 0.075 Uiso 1 1 calc R . .
C136 C -0.3021(9) 0.2807(9) 0.5406(7) 0.059(5) Uani 1 1 d . . .
H13F H -0.2762 0.2877 0.5777 0.070 Uiso 1 1 calc R A .
C137 C -0.2630(10) 0.1832(8) 0.4131(7) 0.083(6) Uani 1 1 d . . .
H13G H -0.2652 0.1572 0.3801 0.124 Uiso 1 1 calc R A .
H13H H -0.2591 0.1630 0.4429 0.124 Uiso 1 1 calc R . .
H13I H -0.2232 0.2196 0.4231 0.124 Uiso 1 1 calc R . .
C141 C -0.4776(9) 0.4056(7) 0.6033(6) 0.030(4) Uiso 1 1 d . A .
C142 C -0.4722(8) 0.4621(7) 0.6276(6) 0.052(5) Uani 1 1 d . . .
H14D H -0.4300 0.4941 0.6375 0.063 Uiso 1 1 calc R A .
C143 C -0.5297(9) 0.4722(7) 0.6378(6) 0.048(5) Uani 1 1 d . A .
H143 H -0.5255 0.5105 0.6552 0.057 Uiso 1 1 calc R . .
C144 C -0.5931(9) 0.4245(10) 0.6215(7) 0.062(5) Uiso 1 1 d D . .
C145 C -0.5973(9) 0.3705(8) 0.5962(6) 0.052(5) Uani 1 1 d . A .
H14G H -0.6400 0.3387 0.5843 0.063 Uiso 1 1 calc R . .
C146 C -0.5416(8) 0.3601(7) 0.5871(6) 0.046(4) Uani 1 1 d . . .
H14H H -0.5467 0.3216 0.5695 0.056 Uiso 1 1 calc R A .
C147 C -0.6458(10) 0.4853(8) 0.6620(9) 0.133(9) Uani 1 1 d D . .
H14I H -0.6898 0.4819 0.6670 0.200 Uiso 1 1 calc R A .
H14J H -0.6345 0.5148 0.6411 0.200 Uiso 1 1 calc R . .
H14K H -0.6102 0.4975 0.6977 0.200 Uiso 1 1 calc R . .
C210 C -0.2765(10) 0.7384(7) 0.3460(7) 0.049(5) Uani 1 1 d . D .
H21C H -0.3156 0.7155 0.3156 0.058 Uiso 1 1 calc R . .
C211 C -0.2157(9) 0.6938(8) 0.3034(7) 0.060(6) Uani 0.106(17) 1 d PGD D 1
C212 C -0.240(4) 0.6342(12) 0.305(3) 0.051(6) Uani 0.106(17) 1 d PGD D 1
H212 H -0.2649 0.6226 0.3288 0.061 Uiso 0.106(17) 1 calc PR D 1
C213 C -0.228(4) 0.5916(8) 0.271(4) 0.072(7) Uani 0.106(17) 1 d PGD D 1
H213 H -0.2444 0.5513 0.2723 0.087 Uiso 0.106(17) 1 calc PR D 1
C214 C -0.191(4) 0.6087(12) 0.236(2) 0.092(8) Uani 0.106(17) 1 d PGD D 1
C215 C -0.167(6) 0.6683(19) 0.234(4) 0.089(8) Uani 0.106(17) 1 d PGD D 1
H215 H -0.1418 0.6799 0.2105 0.107 Uiso 0.106(17) 1 calc PR D 1
C216 C -0.179(5) 0.7109(14) 0.268(3) 0.058(6) Uani 0.106(17) 1 d PGD D 1
H216 H -0.1624 0.7512 0.2670 0.070 Uiso 0.106(17) 1 calc PR D 1
O21A O -0.163(5) 0.5703(14) 0.208(4) 0.128(7) Uani 0.106(17) 1 d PGD D 1
C217 C -0.164(7) 0.5185(17) 0.212(5) 0.148(13) Uani 0.106(17) 1 d PGD D 1
H21A H -0.1401 0.5053 0.1882 0.222 Uiso 0.106(17) 1 calc PR D 1
H21B H -0.2112 0.4912 0.1998 0.222 Uiso 0.106(17) 1 calc PR D 1
H21D H -0.1408 0.5191 0.2494 0.222 Uiso 0.106(17) 1 calc PR D 1
C11C C -0.2157(9) 0.6938(8) 0.3034(7) 0.060(6) Uani 0.894(17) 1 d PD D 2
C12C C -0.2656(9) 0.6378(8) 0.2796(8) 0.051(6) Uani 0.894(17) 1 d PD D 2
H12C H -0.3034 0.6247 0.2922 0.061 Uiso 0.894(17) 1 calc PR D 2
C13C C -0.2592(9) 0.6013(8) 0.2370(8) 0.072(7) Uani 0.894(17) 1 d PD D 2
H13A H -0.2927 0.5630 0.2204 0.087 Uiso 0.894(17) 1 calc PR D 2
C14C C -0.2034(10) 0.6211(8) 0.2185(8) 0.092(8) Uani 0.894(17) 1 d PD D 2
C15C C -0.1518(9) 0.6766(9) 0.2427(9) 0.089(8) Uani 0.894(17) 1 d PD D 2
H15C H -0.1131 0.6892 0.2311 0.107 Uiso 0.894(17) 1 calc PR D 2
C16C C -0.1601(9) 0.7125(7) 0.2847(7) 0.058(6) Uani 0.894(17) 1 d PD D 2
H16C H -0.1268 0.7510 0.3011 0.070 Uiso 0.894(17) 1 calc PR D 2
O21C O -0.1939(9) 0.5848(8) 0.1737(7) 0.128(7) Uani 0.894(17) 1 d PD D 2
C17C C -0.2332(14) 0.5250(8) 0.1571(10) 0.148(13) Uani 0.894(17) 1 d PD D 2
H17A H -0.2289 0.5079 0.1227 0.222 Uiso 0.894(17) 1 calc PR D 2
H17B H -0.2812 0.5199 0.1519 0.222 Uiso 0.894(17) 1 calc PR D 2
H17C H -0.2174 0.5051 0.1849 0.222 Uiso 0.894(17) 1 calc PR D 2
C221 C -0.3493(4) 0.7783(4) 0.3810(4) 0.040(4) Uani 1 1 d GU D .
C222 C -0.4000(6) 0.7652(4) 0.3305(4) 0.057(5) Uani 1 1 d GU . .
H222 H -0.3911 0.7540 0.2978 0.069 Uiso 1 1 calc R D .
C223 C -0.4640(5) 0.7686(4) 0.3282(4) 0.060(5) Uani 1 1 d GU D .
H223 H -0.4983 0.7598 0.2940 0.072 Uiso 1 1 calc R . .
C224 C -0.4772(5) 0.7852(5) 0.3764(5) 0.063(5) Uani 1 1 d GU . .
C225 C -0.4265(6) 0.7982(5) 0.4270(4) 0.064(5) Uani 1 1 d GU D .
H225 H -0.4355 0.8094 0.4596 0.076 Uiso 1 1 calc R . .
C226 C -0.3626(5) 0.7948(4) 0.4293(3) 0.056(5) Uani 1 1 d GU . .
H226 H -0.3283 0.8036 0.4635 0.068 Uiso 1 1 calc R D .
C227 C -0.5590(9) 0.7965(7) 0.4174(7) 0.074(6) Uani 1 1 d . . .
H22K H -0.6052 0.7977 0.4086 0.111 Uiso 1 1 calc R D .
H22L H -0.5263 0.8342 0.4418 0.111 Uiso 1 1 calc R . .
H22M H -0.5568 0.7644 0.4354 0.111 Uiso 1 1 calc R . .
C230 C -0.1217(8) 0.9042(7) 0.4015(6) 0.039(4) Uani 1 1 d . D .
H23D H -0.1076 0.9395 0.3897 0.047 Uiso 1 1 calc R . .
C231 C -0.0632(5) 0.8692(5) 0.3481(4) 0.046(4) Uani 0.856(16) 1 d PGDU D 1
C232 C -0.0043(6) 0.8545(7) 0.3566(5) 0.053(7) Uani 0.856(16) 1 d PGDU D 1
H232 H 0.0088 0.8367 0.3856 0.063 Uiso 0.856(16) 1 calc PR D 1
C233 C 0.0354(5) 0.8660(7) 0.3223(6) 0.075(7) Uani 0.856(16) 1 d PGDU D 1
H233 H 0.0753 0.8560 0.3281 0.089 Uiso 0.856(16) 1 calc PR D 1
C234 C 0.0161(6) 0.8922(6) 0.2795(5) 0.074(7) Uani 0.856(16) 1 d PGDU D 1
C235 C -0.0428(8) 0.9069(6) 0.2709(5) 0.064(7) Uani 0.856(16) 1 d PGDU D 1
H235 H -0.0559 0.9246 0.2420 0.077 Uiso 0.856(16) 1 calc PR D 1
C236 C -0.0825(6) 0.8954(6) 0.3052(5) 0.049(7) Uani 0.856(16) 1 d PGDU D 1
H236 H -0.1224 0.9053 0.2995 0.058 Uiso 0.856(16) 1 calc PR D 1
O23A O 0.0578(8) 0.9025(8) 0.2469(6) 0.118(8) Uani 0.856(16) 1 d PDU D 1
C237 C 0.0355(14) 0.9271(12) 0.2014(9) 0.143(12) Uani 0.856(16) 1 d PDU D 1
H23A H 0.0691 0.9337 0.1822 0.214 Uiso 0.856(16) 1 calc PR D 1
H23B H 0.0313 0.9648 0.2149 0.214 Uiso 0.856(16) 1 calc PR D 1
H23E H -0.0088 0.8996 0.1765 0.214 Uiso 0.856(16) 1 calc PR D 1
C21B C -0.0632(5) 0.8692(5) 0.3481(4) 0.046(4) Uani 0.144(16) 1 d PD D 2
C22B C 0.005(3) 0.872(8) 0.361(3) 0.053(7) Uani 0.144(16) 1 d PD D 2
H22B H 0.0275 0.8676 0.3959 0.063 Uiso 0.144(16) 1 calc PR D 2
C23B C 0.039(2) 0.880(7) 0.323(3) 0.075(7) Uani 0.144(16) 1 d PD D 2
H23F H 0.0866 0.8892 0.3333 0.089 Uiso 0.144(16) 1 calc PR D 2
C24B C 0.001(4) 0.875(5) 0.269(2) 0.074(7) Uani 0.144(16) 1 d PD D 2
C25B C -0.061(5) 0.885(6) 0.259(3) 0.064(7) Uani 0.144(16) 1 d PD D 2
H25B H -0.0805 0.8948 0.2262 0.077 Uiso 0.144(16) 1 calc PR D 2
C26B C -0.095(4) 0.878(7) 0.298(3) 0.049(7) Uani 0.144(16) 1 d PD D 2
H26B H -0.1394 0.8802 0.2898 0.058 Uiso 0.144(16) 1 calc PR D 2
O23B O 0.020(5) 0.848(5) 0.228(3) 0.118(8) Uani 0.144(16) 1 d PD D 2
C27B C -0.020(6) 0.840(6) 0.172(3) 0.143(12) Uani 0.144(16) 1 d PD D 2
H27A H 0.0061 0.8328 0.1484 0.214 Uiso 0.144(16) 1 calc PR D 2
H27B H -0.0300 0.8760 0.1680 0.214 Uiso 0.144(16) 1 calc PR D 2
H27D H -0.0629 0.8065 0.1622 0.214 Uiso 0.144(16) 1 calc PR D 2
C241 C -0.1667(7) 0.9548(5) 0.4558(6) 0.048(4) Uani 0.36(5) 1 d PGDU D 1
C242 C -0.2317(12) 0.9527(13) 0.457(3) 0.068(6) Uani 0.36(5) 1 d PGDU D 1
H242 H -0.2691 0.9162 0.4433 0.082 Uiso 0.36(5) 1 calc PR D 1
C243 C -0.2413(18) 1.0046(18) 0.477(3) 0.056(11) Uani 0.36(5) 1 d PGDU D 1
H243 H -0.2852 1.0032 0.4778 0.067 Uiso 0.36(5) 1 calc PR D 1
C244 C -0.186(2) 1.0585(12) 0.4970(15) 0.061(6) Uani 0.36(5) 1 d PGDU D 1
C245 C -0.121(2) 1.0606(8) 0.496(3) 0.060(9) Uani 0.36(5) 1 d PGDU D 1
H245 H -0.0834 1.0970 0.5096 0.072 Uiso 0.36(5) 1 calc PR D 1
C246 C -0.1113(12) 1.0087(10) 0.476(3) 0.055(5) Uani 0.36(5) 1 d PGDU D 1
H246 H -0.0674 1.0101 0.4750 0.065 Uiso 0.36(5) 1 calc PR D 1
O24A O -0.184(4) 1.1148(16) 0.519(2) 0.104(9) Uani 0.36(5) 1 d PD D 1
C247 C -0.209(7) 1.110(3) 0.564(3) 0.106(14) Uani 0.36(5) 1 d PD D 1
H24A H -0.2102 1.1478 0.5802 0.158 Uiso 0.36(5) 1 calc PR D 1
H24B H -0.1789 1.0975 0.5914 0.158 Uiso 0.36(5) 1 calc PR D 1
H24C H -0.2553 1.0798 0.5513 0.158 Uiso 0.36(5) 1 calc PR D 1
C41D C -0.1667(7) 0.9548(5) 0.4558(6) 0.048(4) Uani 0.64(5) 1 d PD D 2
C42D C -0.2277(9) 0.9570(11) 0.4626(19) 0.068(6) Uani 0.64(5) 1 d PD D 2
H42D H -0.2690 0.9241 0.4456 0.082 Uiso 0.64(5) 1 calc PR D 2
C43D C -0.2274(14) 1.0082(11) 0.495(2) 0.056(11) Uani 0.64(5) 1 d PD D 2
H43D H -0.2665 1.0076 0.5047 0.067 Uiso 0.64(5) 1 calc PR D 2
C44D C -0.1697(16) 1.0603(9) 0.5121(13) 0.061(6) Uani 0.64(5) 1 d PD D 2
C45D C -0.1077(14) 1.0581(8) 0.5073(18) 0.060(9) Uani 0.64(5) 1 d PD D 2
H45D H -0.0669 1.0916 0.5232 0.072 Uiso 0.64(5) 1 calc PR D 2
C46D C -0.1070(10) 1.0055(9) 0.4786(19) 0.055(5) Uani 0.64(5) 1 d PD D 2
H46D H -0.0654 1.0040 0.4744 0.065 Uiso 0.64(5) 1 calc PR D 2
O24D O -0.160(2) 1.1162(10) 0.5426(15) 0.104(9) Uani 0.64(5) 1 d PD D 2
C47D C -0.226(2) 1.116(2) 0.5416(19) 0.106(14) Uani 0.64(5) 1 d PD D 2
H47A H -0.2211 1.1553 0.5614 0.158 Uiso 0.64(5) 1 calc PR D 2
H47B H -0.2459 1.0861 0.5591 0.158 Uiso 0.64(5) 1 calc PR D 2
H47C H -0.2548 1.1080 0.5039 0.158 Uiso 0.64(5) 1 calc PR D 2
C310 C 0.3694(7) 1.0752(7) 0.7083(8) 0.041(5) Uani 1 1 d . C .
H31D H 0.3666 1.1022 0.6859 0.050 Uiso 1 1 calc R . .
C311 C 0.3889(8) 1.0149(9) 0.6367(7) 0.050(5) Uiso 1 1 d . C .
C312 C 0.3923(8) 0.9424(8) 0.5627(8) 0.061(5) Uani 1 1 d . C .
H312 H 0.3871 0.9030 0.5476 0.073 Uiso 1 1 calc R . .
C313 C 0.3847(7) 0.9593(7) 0.6154(7) 0.050(5) Uani 1 1 d . . .
H31G H 0.3765 0.9304 0.6358 0.060 Uiso 1 1 calc R C .
C314 C 0.4074(9) 0.9867(11) 0.5359(7) 0.064(6) Uani 1 1 d D . .
C315 C 0.4145(8) 1.0441(10) 0.5561(8) 0.067(6) Uani 1 1 d . C .
H31H H 0.4243 1.0735 0.5364 0.080 Uiso 1 1 calc R . .
C316 C 0.4068(8) 1.0569(7) 0.6067(8) 0.061(5) Uani 1 1 d . . .
H31I H 0.4140 1.0968 0.6221 0.073 Uiso 1 1 calc R C .
C317 C 0.4091(11) 0.9192(8) 0.4613(8) 0.111(8) Uani 1 1 d D . .
H31J H 0.4142 0.9176 0.4252 0.166 Uiso 1 1 calc R C .
H31K H 0.3644 0.8909 0.4579 0.166 Uiso 1 1 calc R . .
H31L H 0.4452 0.9092 0.4847 0.166 Uiso 1 1 calc R . .
C321 C 0.3476(7) 1.1388(6) 0.7711(5) 0.057(5) Uani 0.46(6) 1 d PGDU C 1
C322 C 0.2957(17) 1.1518(14) 0.7359(9) 0.083(8) Uani 0.46(6) 1 d PGDU C 1
H322 H 0.2717 1.1274 0.7002 0.099 Uiso 0.46(6) 1 calc PR C 1
C323 C 0.279(2) 1.2010(17) 0.7535(14) 0.061(7) Uani 0.46(6) 1 d PGDU C 1
H323 H 0.2444 1.2098 0.7298 0.073 Uiso 0.46(6) 1 calc PR C 1
C324 C 0.315(3) 1.2371(15) 0.8063(15) 0.094(7) Uani 0.46(6) 1 d PGDU C 1
C325 C 0.367(3) 1.2242(17) 0.8415(12) 0.116(11) Uani 0.46(6) 1 d PGDU C 1
H325 H 0.3909 1.2486 0.8772 0.139 Uiso 0.46(6) 1 calc PR C 1
C326 C 0.383(2) 1.1750(15) 0.8238(9) 0.087(11) Uani 0.46(6) 1 d PGDU C 1
H326 H 0.4182 1.1662 0.8476 0.105 Uiso 0.46(6) 1 calc PR C 1
O32A O 0.294(4) 1.285(2) 0.819(2) 0.136(11) Uani 0.46(6) 1 d PDU C 1
C327 C 0.298(4) 1.300(2) 0.875(3) 0.104(19) Uani 0.46(6) 1 d PDU C 1
H32A H 0.2674 1.3216 0.8790 0.156 Uiso 0.46(6) 1 calc PR C 1
H32B H 0.3451 1.3252 0.8976 0.156 Uiso 0.46(6) 1 calc PR C 1
H32D H 0.2847 1.2639 0.8881 0.156 Uiso 0.46(6) 1 calc PR C 1
C31B C 0.3476(7) 1.1388(6) 0.7711(5) 0.057(5) Uani 0.54(6) 1 d PD C 2
C32B C 0.2873(14) 1.1474(15) 0.7438(14) 0.083(8) Uani 0.54(6) 1 d PD C 2
H32E H 0.2570 1.1206 0.7104 0.099 Uiso 0.54(6) 1 calc PR C 2
C33B C 0.2716(17) 1.1953(16) 0.7656(16) 0.061(7) Uani 0.54(6) 1 d PD C 2
H33B H 0.2299 1.1997 0.7477 0.073 Uiso 0.54(6) 1 calc PR C 2
C34B C 0.317(2) 1.2367(16) 0.8136(15) 0.094(7) Uani 0.54(6) 1 d PD C 2
C35B C 0.378(3) 1.2289(18) 0.8405(15) 0.116(11) Uani 0.54(6) 1 d PD C 2
H35B H 0.4066 1.2543 0.8750 0.139 Uiso 0.54(6) 1 calc PR C 2
C36B C 0.3954(18) 1.1835(15) 0.8164(15) 0.087(11) Uani 0.54(6) 1 d PD C 2
H36B H 0.4401 1.1830 0.8308 0.105 Uiso 0.54(6) 1 calc PR C 2
O32B O 0.291(3) 1.2781(18) 0.835(2) 0.136(11) Uani 0.54(6) 1 d PD C 2
C37B C 0.338(3) 1.319(2) 0.885(2) 0.104(19) Uani 0.54(6) 1 d PD C 2
H37A H 0.3276 1.3551 0.8899 0.156 Uiso 0.54(6) 1 calc PR C 2
H37B H 0.3849 1.3281 0.8849 0.156 Uiso 0.54(6) 1 calc PR C 2
H37C H 0.3331 1.3006 0.9158 0.156 Uiso 0.54(6) 1 calc PR C 2
C330 C 0.4992(10) 1.0387(10) 0.8367(9) 0.065(6) Uani 1 1 d . C .
H33C H 0.5453 1.0528 0.8600 0.078 Uiso 1 1 calc R . .
C331 C 0.522(2) 0.966(2) 0.781(2) 0.071(7) Uani 0.56(2) 1 d PGU C 1
C332 C 0.520(2) 0.9447(15) 0.7275(18) 0.057(7) Uani 0.56(2) 1 d PGU C 1
H33D H 0.4828 0.9413 0.6973 0.069 Uiso 0.56(2) 1 calc PR C 1
C333 C 0.574(3) 0.928(2) 0.719(3) 0.133(11) Uani 0.56(2) 1 d PGU C 1
H33E H 0.5727 0.9136 0.6831 0.160 Uiso 0.56(2) 1 calc PR C 1
C334 C 0.630(3) 0.933(3) 0.764(4) 0.14(2) Uani 0.56(2) 1 d PGU C 1
C335 C 0.632(2) 0.954(3) 0.817(3) 0.15(3) Uani 0.56(2) 1 d PGU C 1
H33F H 0.6693 0.9578 0.8469 0.177 Uiso 0.56(2) 1 calc PR C 1
C336 C 0.578(3) 0.971(3) 0.8253(19) 0.151(14) Uani 0.56(2) 1 d PGU C 1
H33G H 0.5794 0.9855 0.8612 0.181 Uiso 0.56(2) 1 calc PR C 1
O33A O 0.6877(19) 0.9155(17) 0.7660(13) 0.147(9) Uiso 0.56(2) 1 d PU C 1
C337 C 0.678(3) 0.892(2) 0.7090(18) 0.156(15) Uiso 0.56(2) 1 d PU C 1
H37F H 0.7142 0.8773 0.7065 0.234 Uiso 0.56(2) 1 calc PR C 1
H37D H 0.6787 0.9235 0.6896 0.234 Uiso 0.56(2) 1 calc PR C 1
H37E H 0.6334 0.8597 0.6927 0.234 Uiso 0.56(2) 1 calc PR C 1
C31P C 0.536(3) 0.979(2) 0.787(3) 0.071(7) Uani 0.44(2) 1 d PG C 2
C32P C 0.538(3) 0.961(2) 0.734(2) 0.057(7) Uani 0.44(2) 1 d PG C 2
H32L H 0.5135 0.9732 0.7048 0.069 Uiso 0.44(2) 1 calc PR C 2
C33P C 0.576(4) 0.926(3) 0.725(4) 0.133(11) Uani 0.44(2) 1 d PG C 2
H33H H 0.5775 0.9142 0.6892 0.160 Uiso 0.44(2) 1 calc PR C 2
C34P C 0.613(4) 0.909(4) 0.768(5) 0.14(2) Uani 0.44(2) 1 d PGD C 2
C35P C 0.611(4) 0.927(4) 0.821(4) 0.15(3) Uani 0.44(2) 1 d PG C 2
H35D H 0.6356 0.9147 0.8502 0.177 Uiso 0.44(2) 1 calc PR C 2
C36P C 0.573(4) 0.962(4) 0.830(3) 0.151(14) Uani 0.44(2) 1 d PG C 2
H36D H 0.5717 0.9737 0.8658 0.181 Uiso 0.44(2) 1 calc PR C 2
O33B O 0.653(2) 0.875(2) 0.7669(16) 0.147(9) Uiso 0.44(2) 1 d PD C 2
C37P C 0.652(3) 0.843(3) 0.7160(18) 0.156(15) Uiso 0.44(2) 1 d PD C 2
H38C H 0.6801 0.8186 0.7228 0.234 Uiso 0.44(2) 1 calc PR C 2
H38D H 0.6691 0.8709 0.6955 0.234 Uiso 0.44(2) 1 calc PR C 2
H38E H 0.6045 0.8173 0.6950 0.234 Uiso 0.44(2) 1 calc PR C 2
C341 C 0.4736(11) 1.1023(8) 0.8998(8) 0.046(5) Uani 1 1 d . C .
C342 C 0.4272(10) 1.1008(10) 0.9278(9) 0.071(6) Uani 1 1 d . . .
H34D H 0.3840 1.0698 0.9130 0.085 Uiso 1 1 calc R C .
C343 C 0.4389(10) 1.1403(9) 0.9746(9) 0.071(6) Uani 1 1 d . C .
H34E H 0.4047 1.1368 0.9914 0.086 Uiso 1 1 calc R . .
C344 C 0.5037(14) 1.1868(10) 0.9975(9) 0.068(6) Uani 1 1 d . . .
C345 C 0.5514(10) 1.1897(8) 0.9699(10) 0.062(5) Uani 1 1 d . C .
H34F H 0.5943 1.2212 0.9840 0.074 Uiso 1 1 calc R . .
C346 C 0.5374(10) 1.1480(10) 0.9226(8) 0.058(5) Uani 1 1 d . . .
H34G H 0.5714 1.1504 0.9056 0.070 Uiso 1 1 calc R C .
C347 C 0.4736(12) 1.2245(10) 1.0725(9) 0.137(9) Uani 1 1 d . . .
H34H H 0.4923 1.2572 1.1051 0.205 Uiso 1 1 calc R C .
H34I H 0.4638 1.1868 1.0832 0.205 Uiso 1 1 calc R . .
H34J H 0.4314 1.2260 1.0486 0.205 Uiso 1 1 calc R . .
C410 C 0.3519(10) 0.6835(8) 1.0712(7) 0.044(5) Uani 1 1 d . . .
H41A H 0.3981 0.6992 1.0943 0.053 Uiso 1 1 calc R . .
C411 C 0.3781(10) 0.6160(9) 1.0143(7) 0.061(5) Uani 1 1 d U . .
C412 C 0.4453(9) 0.6511(9) 1.0170(6) 0.069(5) Uani 1 1 d U . .
H41B H 0.4611 0.6924 1.0324 0.083 Uiso 1 1 calc R . .
C413 C 0.4888(11) 0.6283(10) 0.9986(8) 0.084(6) Uani 1 1 d U . .
H41C H 0.5329 0.6540 1.0016 0.101 Uiso 1 1 calc R . .
C414 C 0.4695(13) 0.5714(11) 0.9769(9) 0.088(7) Uani 1 1 d U . .
C415 C 0.4073(11) 0.5317(9) 0.9748(8) 0.084(6) Uani 1 1 d U . .
H41D H 0.3949 0.4903 0.9617 0.101 Uiso 1 1 calc R . .
C416 C 0.3630(10) 0.5561(9) 0.9932(6) 0.072(5) Uani 1 1 d U . .
H41E H 0.3197 0.5295 0.9909 0.087 Uiso 1 1 calc R . .
O41 O 0.5077(9) 0.5435(7) 0.9568(6) 0.133(6) Uani 1 1 d U . .
C417 C 0.5755(14) 0.5842(11) 0.9580(10) 0.158(10) Uiso 1 1 d U . .
H41F H 0.5997 0.5610 0.9439 0.237 Uiso 1 1 calc R . .
H41G H 0.6026 0.6063 0.9956 0.237 Uiso 1 1 calc R . .
H41H H 0.5686 0.6119 0.9355 0.237 Uiso 1 1 calc R . .
C421 C 0.3321(9) 0.7575(8) 1.1256(7) 0.042(4) Uani 1 1 d U . .
C422 C 0.3036(7) 0.8015(8) 1.1208(7) 0.047(5) Uani 1 1 d . . .
H42B H 0.2705 0.7983 1.0875 0.056 Uiso 1 1 calc R . .
C423 C 0.3230(10) 0.8499(9) 1.1640(9) 0.068(6) Uani 1 1 d . . .
H42C H 0.3029 0.8791 1.1593 0.082 Uiso 1 1 calc R . .
C424 C 0.3720(10) 0.8572(8) 1.2149(8) 0.060(6) Uani 1 1 d D . .
C425 C 0.4028(9) 0.8141(10) 1.2198(7) 0.062(6) Uani 1 1 d . . .
H42P H 0.4371 0.8186 1.2528 0.075 Uiso 1 1 calc R . .
C426 C 0.3838(9) 0.7653(9) 1.1770(7) 0.062(5) Uani 1 1 d . . .
H42E H 0.4049 0.7367 1.1813 0.074 Uiso 1 1 calc R . .
O42 O 0.3839(7) 0.9047(6) 1.2564(6) 0.089(4) Uani 1 1 d D . .
C427 C 0.4399(9) 0.9157(8) 1.3049(7) 0.103(7) Uani 1 1 d D . .
H42F H 0.4449 0.9510 1.3309 0.154 Uiso 1 1 calc R . .
H42G H 0.4820 0.9220 1.2958 0.154 Uiso 1 1 calc R . .
H42H H 0.4310 0.8817 1.3212 0.154 Uiso 1 1 calc R . .
C430 C 0.1678(8) 0.5615(10) 1.0624(8) 0.056(5) Uani 1 1 d . E .
H43A H 0.1500 0.5342 1.0819 0.067 Uiso 1 1 calc R . .
C431 C 0.1879(9) 0.4805(6) 1.0103(8) 0.077(7) Uani 0.56(2) 1 d PGD E 1
C432 C 0.2138(18) 0.4535(11) 1.0503(7) 0.070(6) Uani 0.56(2) 1 d PGD E 1
H432 H 0.2373 0.4758 1.0868 0.084 Uiso 0.56(2) 1 calc PR E 1
C433 C 0.205(2) 0.3934(11) 1.0363(10) 0.098(8) Uani 0.56(2) 1 d PGD E 1
H433 H 0.2226 0.3751 1.0634 0.118 Uiso 0.56(2) 1 calc PR E 1
C434 C 0.1703(12) 0.3604(7) 0.9823(11) 0.083(9) Uani 0.56(2) 1 d PGD E 1
C435 C 0.1444(15) 0.3875(10) 0.9423(8) 0.072(9) Uani 0.56(2) 1 d PGDU E 1
H435 H 0.1209 0.3651 0.9058 0.087 Uiso 0.56(2) 1 calc PR E 1
C436 C 0.1532(15) 0.4475(10) 0.9563(7) 0.085(7) Uani 0.56(2) 1 d PGD E 1
H436 H 0.1356 0.4659 0.9292 0.102 Uiso 0.56(2) 1 calc PR E 1
O43A O 0.1610(16) 0.3004(8) 0.9676(13) 0.090(10) Uani 0.56(2) 1 d PD E 1
C437 C 0.149(3) 0.2735(16) 0.9118(13) 0.173(18) Uani 0.56(2) 1 d PD E 1
H43B H 0.1453 0.2321 0.9082 0.259 Uiso 0.56(2) 1 calc PR E 1
H43C H 0.1873 0.2947 0.9004 0.259 Uiso 0.56(2) 1 calc PR E 1
H43E H 0.1067 0.2755 0.8887 0.259 Uiso 0.56(2) 1 calc PR E 1
C41B C 0.1879(9) 0.4805(6) 1.0103(8) 0.077(7) Uani 0.44(2) 1 d PD E 2
C42B C 0.213(3) 0.4539(15) 1.0512(8) 0.070(6) Uani 0.44(2) 1 d PD E 2
H42I H 0.2290 0.4750 1.0882 0.084 Uiso 0.44(2) 1 calc PR E 2
C43B C 0.215(3) 0.3969(16) 1.0384(12) 0.098(8) Uani 0.44(2) 1 d PD E 2
H43F H 0.2298 0.3790 1.0667 0.118 Uiso 0.44(2) 1 calc PR E 2
C44B C 0.1941(15) 0.3661(10) 0.9838(14) 0.083(9) Uani 0.44(2) 1 d PD E 2
C45B C 0.172(2) 0.3936(13) 0.9430(10) 0.072(9) Uani 0.44(2) 1 d PD E 2
H45B H 0.1619 0.3752 0.9060 0.087 Uiso 0.44(2) 1 calc PR E 2
C46B C 0.163(3) 0.4479(15) 0.9561(8) 0.085(7) Uani 0.44(2) 1 d PD E 2
H46B H 0.1406 0.4626 0.9282 0.102 Uiso 0.44(2) 1 calc PR E 2
O43B O 0.196(2) 0.3091(11) 0.9692(15) 0.090(10) Uani 0.44(2) 1 d PD E 2
C47B C 0.209(3) 0.2776(18) 1.0104(17) 0.173(18) Uani 0.44(2) 1 d PD E 2
H47D H 0.2089 0.2389 0.9936 0.259 Uiso 0.44(2) 1 calc PR E 2
H47E H 0.1745 0.2720 1.0283 0.259 Uiso 0.44(2) 1 calc PR E 2
H47F H 0.2545 0.3002 1.0374 0.259 Uiso 0.44(2) 1 calc PR E 2
C441 C 0.1324(6) 0.6286(6) 1.1111(4) 0.062(5) Uiso 0.792(9) 1 d PGD E 1
C442 C 0.0686(7) 0.5899(5) 1.1091(5) 0.072(5) Uiso 0.792(9) 1 d PGD E 1
H442 H 0.0523 0.5497 1.0898 0.086 Uiso 0.792(9) 1 calc PR E 1
C443 C 0.0290(5) 0.6107(6) 1.1356(5) 0.074(8) Uiso 0.792(9) 1 d PGD E 1
H443 H -0.0142 0.5846 1.1343 0.088 Uiso 0.792(9) 1 calc PR E 1
C444 C 0.0531(6) 0.6702(7) 1.1642(4) 0.087(8) Uiso 0.792(9) 1 d PGD E 1
C445 C 0.1168(7) 0.7088(5) 1.1662(5) 0.081(8) Uiso 0.792(9) 1 d PGD E 1
H445 H 0.1332 0.7490 1.1855 0.097 Uiso 0.792(9) 1 calc PR E 1
C446 C 0.1565(5) 0.6880(5) 1.1396(5) 0.054(6) Uiso 0.792(9) 1 d PGD E 1
H446 H 0.1996 0.7141 1.1410 0.065 Uiso 0.792(9) 1 calc PR E 1
O44A O 0.0101(8) 0.6880(7) 1.1899(6) 0.106(6) Uiso 0.792(9) 1 d PD E 1
C447 C 0.0241(13) 0.7510(8) 1.2036(9) 0.110(9) Uiso 0.792(9) 1 d PD E 1
H44B H -0.0148 0.7581 1.2115 0.166 Uiso 0.792(9) 1 calc PR E 1
H44C H 0.0315 0.7675 1.1729 0.166 Uiso 0.792(9) 1 calc PR E 1
H44D H 0.0651 0.7700 1.2357 0.166 Uiso 0.792(9) 1 calc PR E 1
C41C C 0.1324(6) 0.6286(6) 1.1111(4) 0.062(5) Uiso 0.208(9) 1 d PD E 2
C42C C 0.069(2) 0.587(2) 1.105(2) 0.072(5) Uiso 0.208(9) 1 d PD E 2
H42Q H 0.0458 0.5541 1.0741 0.086 Uiso 0.208(9) 1 calc PR E 2
C43C C 0.040(2) 0.594(2) 1.146(2) 0.074(8) Uiso 0.208(9) 1 d PD E 2
H43G H 0.0001 0.5635 1.1460 0.088 Uiso 0.208(9) 1 calc PR E 2
C44C C 0.0693(18) 0.6459(17) 1.1878(13) 0.087(8) Uiso 0.208(9) 1 d PD E 2
C45C C 0.134(2) 0.687(2) 1.1932(19) 0.081(8) Uiso 0.208(9) 1 d PD E 2
H45C H 0.1518 0.7243 1.2184 0.097 Uiso 0.208(9) 1 calc PR E 2
C46C C 0.1701(15) 0.671(2) 1.1603(14) 0.054(6) Uiso 0.208(9) 1 d PD E 2
H46C H 0.2184 0.6886 1.1710 0.065 Uiso 0.208(9) 1 calc PR E 2
O44C O 0.032(3) 0.655(2) 1.2230(19) 0.106(6) Uiso 0.208(9) 1 d PD E 2
C47C C -0.032(3) 0.607(3) 1.213(3) 0.110(9) Uiso 0.208(9) 1 d PD E 2
H47G H -0.0498 0.6135 1.2429 0.166 Uiso 0.208(9) 1 calc PR E 2
H47H H -0.0237 0.5693 1.2110 0.166 Uiso 0.208(9) 1 calc PR E 2
H47I H -0.0647 0.6051 1.1787 0.166 Uiso 0.208(9) 1 calc PR E 2
C27 C -0.1298(8) 0.5375(8) 0.3530(8) 0.112(11) Uani 1 1 d D . .
F4 F -0.1414(14) 0.5546(7) 0.3061(6) 0.160(9) Uani 0.87(2) 1 d PD F 1
F5 F -0.0892(9) 0.5058(8) 0.3507(7) 0.139(7) Uani 0.87(2) 1 d PD F 1
F6 F -0.1908(8) 0.4960(7) 0.3476(7) 0.141(7) Uani 0.87(2) 1 d PD F 1
F4B F -0.133(7) 0.4846(16) 0.363(2) 0.160(9) Uani 0.13(2) 1 d PD F 2
F5B F -0.087(4) 0.548(3) 0.323(3) 0.139(7) Uani 0.13(2) 1 d PD F 2
F6B F -0.192(3) 0.528(5) 0.318(3) 0.141(7) Uani 0.13(2) 1 d PD F 2
C37 C -0.1188(15) 0.8375(14) 0.7114(12) 0.137(12) Uani 1 1 d D . .
F7 F -0.111(3) 0.785(2) 0.7002(14) 0.146(10) Uani 0.495(13) 1 d PD G 1
F8 F -0.1813(17) 0.818(2) 0.7229(17) 0.174(13) Uani 0.495(13) 1 d PD G 1
F9 F -0.076(2) 0.8630(15) 0.7617(13) 0.125(9) Uani 0.495(13) 1 d PD G 1
F7B F -0.0581(15) 0.8287(19) 0.7346(16) 0.146(10) Uani 0.505(13) 1 d PD G 2
F8B F -0.132(3) 0.857(2) 0.7569(19) 0.174(13) Uani 0.505(13) 1 d PD G 2
F9B F -0.163(2) 0.7805(17) 0.6935(11) 0.125(9) Uani 0.505(13) 1 d PD G 2
C67 C 0.3873(10) 0.5975(7) 0.8240(6) 0.105(8) Uani 1 1 d D . .
F16 F 0.3861(8) 0.5445(7) 0.8326(10) 0.145(9) Uani 0.765(16) 1 d PD H 1
F17 F 0.3991(12) 0.5935(11) 0.7756(7) 0.172(11) Uani 0.765(16) 1 d PD H 1
F18 F 0.4477(8) 0.6331(9) 0.8600(8) 0.124(8) Uani 0.765(16) 1 d PD H 1
F16B F 0.428(2) 0.588(3) 0.8675(18) 0.145(9) Uani 0.235(16) 1 d PD H 2
F17B F 0.381(4) 0.554(2) 0.7833(19) 0.172(11) Uani 0.235(16) 1 d PD H 2
F18B F 0.429(2) 0.6453(17) 0.815(3) 0.124(8) Uani 0.235(16) 1 d PD H 2
C77 C 0.0111(9) 0.7846(9) 0.8902(9) 0.163(14) Uani 1 1 d D . .
F19 F 0.0686(11) 0.8225(14) 0.8867(12) 0.172(12) Uani 0.64(2) 1 d PD I 1
F20 F -0.0186(12) 0.7484(8) 0.8398(8) 0.145(10) Uani 0.64(2) 1 d PD I 1
F21 F -0.0290(16) 0.8170(14) 0.8910(12) 0.208(18) Uani 0.64(2) 1 d PD I 1
F19B F 0.029(2) 0.8399(12) 0.9206(15) 0.172(12) Uani 0.36(2) 1 d PD I 2
F20B F 0.054(2) 0.7914(19) 0.8610(19) 0.145(10) Uani 0.36(2) 1 d PD I 2
F21B F -0.0494(16) 0.777(2) 0.8541(18) 0.208(18) Uani 0.36(2) 1 d PD I 2
C87 C -0.3622(11) 0.6022(8) 0.8179(7) 0.134(12) Uani 1 1 d D . .
F22 F -0.3711(12) 0.5632(10) 0.8500(10) 0.140(9) Uani 0.700(17) 1 d PD J 1
F23 F -0.4221(11) 0.5804(14) 0.7766(7) 0.170(13) Uani 0.700(17) 1 d PD J 1
F24 F -0.3634(13) 0.6517(8) 0.8465(12) 0.180(12) Uani 0.700(17) 1 d PD J 1
F22B F -0.343(2) 0.623(2) 0.8719(9) 0.140(9) Uani 0.300(17) 1 d PD J 2
F23B F -0.415(2) 0.5514(16) 0.805(2) 0.170(13) Uani 0.300(17) 1 d PD J 2
F24B F -0.388(3) 0.640(2) 0.797(2) 0.180(12) Uani 0.300(17) 1 d PD J 2
O1S O 0.002(3) 0.715(3) 0.660(3) 0.188(10) Uiso 0.324(4) 1 d PD K 1
C1S C 0.052(4) 0.688(4) 0.651(2) 0.188(10) Uiso 0.324(4) 1 d PD K 1
H1S1 H 0.0928 0.7187 0.6497 0.225 Uiso 0.324(4) 1 calc PR K 1
H1S2 H 0.0312 0.6585 0.6149 0.225 Uiso 0.324(4) 1 calc PR K 1
C2S C 0.073(4) 0.657(3) 0.696(3) 0.188(10) Uiso 0.324(4) 1 d PD K 1
H2S1 H 0.1225 0.6653 0.7078 0.225 Uiso 0.324(4) 1 calc PR K 1
H2S2 H 0.0487 0.6132 0.6831 0.225 Uiso 0.324(4) 1 calc PR K 1
C3S C 0.051(4) 0.682(4) 0.743(2) 0.188(10) Uiso 0.324(4) 1 d PD K 1
H3S1 H 0.0300 0.6507 0.7591 0.225 Uiso 0.324(4) 1 calc PR K 1
H3S2 H 0.0910 0.7129 0.7712 0.225 Uiso 0.324(4) 1 calc PR K 1
C4S C -0.001(5) 0.709(5) 0.716(3) 0.188(10) Uiso 0.324(4) 1 d PD K 1
H4S1 H -0.0476 0.6836 0.7128 0.225 Uiso 0.324(4) 1 calc PR K 1
H4S2 H 0.0091 0.7486 0.7386 0.225 Uiso 0.324(4) 1 calc PR K 1
O1SB O -0.019(3) 0.652(3) 0.700(3) 0.188(10) Uiso 0.323(13) 1 d PD L 2
C1SB C 0.032(3) 0.690(3) 0.753(2) 0.188(10) Uiso 0.323(13) 1 d PD L 2
H1S3 H 0.0553 0.6668 0.7725 0.225 Uiso 0.323(13) 1 calc PR L 2
H1S4 H 0.0083 0.7058 0.7756 0.225 Uiso 0.323(13) 1 calc PR L 2
C2SB C 0.085(4) 0.742(3) 0.743(3) 0.188(10) Uiso 0.323(13) 1 d PD L 2
H2S3 H 0.1314 0.7498 0.7673 0.225 Uiso 0.323(13) 1 calc PR L 2
H2S4 H 0.0741 0.7787 0.7488 0.225 Uiso 0.323(13) 1 calc PR L 2
C3SB C 0.079(4) 0.722(4) 0.683(3) 0.188(10) Uiso 0.323(13) 1 d PD L 2
H3S3 H 0.0750 0.7535 0.6633 0.225 Uiso 0.323(13) 1 calc PR L 2
H3S4 H 0.1204 0.7138 0.6804 0.225 Uiso 0.323(13) 1 calc PR L 2
C4SB C 0.015(4) 0.666(4) 0.658(2) 0.188(10) Uiso 0.323(13) 1 d PD L 2
H4S3 H -0.0170 0.6719 0.6267 0.225 Uiso 0.323(13) 1 calc PR L 2
H4S4 H 0.0280 0.6325 0.6451 0.225 Uiso 0.323(13) 1 calc PR L 2
O1SC O 0.011(3) 0.749(3) 0.694(2) 0.188(10) Uiso 0.353(13) 1 d PD M 3
C1SC C 0.086(3) 0.764(2) 0.715(3) 0.188(10) Uiso 0.353(13) 1 d PD M 3
H1S5 H 0.1069 0.7987 0.7463 0.225 Uiso 0.353(13) 1 calc PR M 3
H1S6 H 0.1063 0.7737 0.6863 0.225 Uiso 0.353(13) 1 calc PR M 3
C2SC C 0.102(3) 0.711(4) 0.733(3) 0.188(10) Uiso 0.353(13) 1 d PD M 3
H2S5 H 0.1157 0.7173 0.7729 0.225 Uiso 0.353(13) 1 calc PR M 3
H2S6 H 0.1400 0.7051 0.7210 0.225 Uiso 0.353(13) 1 calc PR M 3
C3SC C 0.035(4) 0.657(2) 0.705(4) 0.188(10) Uiso 0.353(13) 1 d PD M 3
H3S5 H 0.0383 0.6331 0.6724 0.225 Uiso 0.353(13) 1 calc PR M 3
H3S6 H 0.0259 0.6320 0.7301 0.225 Uiso 0.353(13) 1 calc PR M 3
C4SC C -0.020(3) 0.684(3) 0.688(4) 0.188(10) Uiso 0.353(13) 1 d PD M 3
H4S5 H -0.0495 0.6646 0.6498 0.225 Uiso 0.353(13) 1 calc PR M 3
H4S6 H -0.0497 0.6771 0.7113 0.225 Uiso 0.353(13) 1 calc PR M 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.073(2) . y
Mo1 O8 2.125(10) . y
Mo1 N11 2.141(13) . y
Mo1 N1 2.165(12) . y
Mo1 N13 2.187(13) . y
Mo2 O1 2.093(10) . y
Mo2 N12 2.113(12) . y
Mo2 N14 2.142(12) . y
Mo2 N8 2.179(13) . y
Mo3 Mo4 2.080(2) . y
Mo3 O3 2.116(10) . y
Mo3 N21 2.128(13) . y
Mo3 N23 2.167(12) . y
Mo3 N2 2.173(13) . y
Mo4 O2 2.119(11) . y
Mo4 N24 2.144(13) . y
Mo4 N3 2.163(12) . y
Mo4 N22 2.179(13) . y
Mo5 Mo6 2.072(2) . y
Mo5 O4 2.119(10) . y
Mo5 N33 2.122(14) . y
Mo5 N5 2.156(12) . y
Mo5 N31 2.160(13) . y
Mo6 N34 2.106(14) . y
Mo6 N32 2.111(13) . y
Mo6 O5 2.123(9) . y
Mo6 N4 2.180(12) . y
Mo7 Mo8 2.071(2) . y
Mo7 O7 2.111(10) . y
Mo7 N43 2.130(14) . y
Mo7 N41 2.159(14) . y
Mo7 N6 2.175(12) . y
Mo8 O6 2.096(10) . y
Mo8 N44 2.142(13) . y
Mo8 N42 2.157(13) . y
Mo8 N7 2.160(12) . y
N1 C1L 1.320(16) . ?
N1 C11 1.426(12) . ?
N2 C8L 1.299(18) . ?
N2 C21 1.409(19) . ?
N3 C9L 1.252(17) . ?
N3 C31 1.44(2) . ?
N4 C16L 1.343(16) . ?
N4 C41 1.403(17) . ?
N5 C17L 1.306(16) . ?
N5 C51 1.408(12) . ?
N6 C24L 1.316(16) . ?
N6 C61 1.421(18) . ?
N7 C25L 1.339(19) . ?
N7 C71 1.380(19) . ?
N8 C32L 1.330(18) . ?
N8 C81 1.425(18) . ?
N11 C110 1.266(18) . ?
N11 C111 1.406(18) . ?
N12 C110 1.306(17) . ?
N12 C121 1.416(19) . ?
N13 C130 1.263(18) . ?
N13 C131 1.422(18) . ?
N14 C130 1.330(18) . ?
N14 C141 1.376(17) . ?
N21 C210 1.314(18) . ?
N21 C211 1.409(17) . ?
N22 C210 1.340(17) . ?
N22 C221 1.428(14) . ?
N23 C230 1.330(16) . ?
N23 C231 1.408(14) . ?
N24 C230 1.316(17) . ?
N24 C241 1.392(14) . ?
N31 C310 1.293(16) . ?
N31 C311 1.435(19) . ?
N32 C310 1.272(17) . ?
N32 C321 1.393(15) . ?
N33 C330 1.35(2) . ?
N33 C331 1.43(4) . ?
N33 C31P 1.47(5) . ?
N34 C330 1.307(19) . ?
N34 C341 1.434(19) . ?
N41 C410 1.287(18) . ?
N41 C411 1.393(19) . ?
N42 C410 1.272(17) . ?
N42 C421 1.425(19) . ?
N43 C430 1.328(18) . ?
N43 C431 1.445(16) . ?
N44 C430 1.260(19) . ?
N44 C441 1.418(15) . ?
O1 C1L 1.263(17) . ?
O2 C8L 1.255(16) . ?
O3 C9L 1.289(17) . ?
O4 C16L 1.276(15) . ?
O5 C17L 1.261(15) . ?
O6 C24L 1.282(16) . ?
O7 C25L 1.301(18) . ?
O8 C32L 1.285(17) . ?
O11 C114 1.346(18) . ?
O11 C117 1.43(2) . ?
O12 C127 1.40(2) . ?
O12 C124 1.42(2) . ?
O13 C134 1.39(2) . ?
O13 C137 1.398(18) . ?
O14 C144 1.373(10) . ?
O14 C147 1.415(10) . ?
O22 C224 1.375(12) . ?
O22 C227 1.426(16) . ?
O31 C314 1.381(10) . ?
O31 C317 1.402(10) . ?
O34 C344 1.35(2) . ?
O34 C347 1.42(2) . ?
C1L C2L 1.54(2) . ?
C2L C3L 1.336(18) . ?
C2L C7L 1.388(19) . ?
C3L C4L 1.371(18) . ?
C4L C5L 1.391(19) . ?
C5L C6L 1.401(19) . ?
C5L C8L 1.56(2) . ?
C6L C7L 1.371(19) . ?
C9L C10L 1.53(2) . ?
C10L C11L 1.358(18) . ?
C10L C15L 1.380(19) . ?
C11L C12L 1.375(19) . ?
C12L C13L 1.396(19) . ?
C13L C14L 1.408(18) . ?
C13L C16L 1.49(2) . ?
C14L C15L 1.384(19) . ?
C17L C18L 1.55(2) . ?
C18L C23L 1.359(19) . ?
C18L C19L 1.385(18) . ?
C19L C20L 1.391(17) . ?
C20L C21L 1.387(17) . ?
C21L C22L 1.378(17) . ?
C21L C24L 1.52(2) . ?
C22L C23L 1.362(18) . ?
C25L C26L 1.47(2) . ?
C26L C27L 1.353(19) . ?
C26L C31L 1.380(19) . ?
C27L C28L 1.385(18) . ?
C28L C29L 1.379(17) . ?
C29L C30L 1.371(19) . ?
C29L C32L 1.51(2) . ?
C30L C31L 1.41(2) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C17 1.488(10) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 F3 1.323(10) . ?
C17 F1 1.329(10) . ?
C17 F2 1.336(10) . ?
C12B C13B 1.390(5) . ?
C13B C14B 1.390(5) . ?
C13B C17B 1.496(11) . ?
C14B C15B 1.390(6) . ?
C15B C16B 1.392(6) . ?
C17B F1B 1.325(11) . ?
C17B F2B 1.326(11) . ?
C17B F3B 1.326(11) . ?
C21 C26 1.38(2) . ?
C21 C22 1.44(2) . ?
C26 C25 1.39(2) . ?
C25 C24 1.40(3) . ?
C23 C24 1.383(11) . ?
C23 C22 1.39(2) . ?
C23 C27 1.477(16) . ?
C31 C32 1.38(2) . ?
C31 C36 1.40(2) . ?
C32 C33 1.39(2) . ?
C33 C34 1.39(2) . ?
C33 C37 1.44(2) . ?
C34 C35 1.37(3) . ?
C35 C36 1.37(2) . ?
C41 C46 1.36(2) . ?
C41 C42 1.379(18) . ?
C42 C43 1.386(18) . ?
C43 C44 1.34(2) . ?
C43 C47 1.51(3) . ?
C44 C45 1.40(2) . ?
C45 C46 1.43(2) . ?
C47 F12 1.320(11) . ?
C47 F11B 1.329(12) . ?
C47 F11 1.334(11) . ?
C47 F10B 1.335(11) . ?
C47 F12B 1.335(11) . ?
C47 F10 1.337(11) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C57 1.437(19) . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 F13 1.329(11) . ?
C57 F14 1.330(11) . ?
C57 F15 1.336(11) . ?
C52B C53B 1.391(5) . ?
C53B C54B 1.391(5) . ?
C53B C57B 1.45(2) . ?
C54B C55B 1.389(5) . ?
C55B C56B 1.391(5) . ?
C57B F14B 1.327(12) . ?
C57B F13B 1.332(11) . ?
C57B F15B 1.333(11) . ?
C61 C66 1.37(2) . ?
C61 C62 1.39(2) . ?
C62 C63 1.39(2) . ?
C63 C64 1.43(2) . ?
C63 C67 1.442(17) . ?
C64 C65 1.36(2) . ?
C65 C66 1.37(2) . ?
C71 C76 1.38(2) . ?
C71 C72 1.40(2) . ?
C72 C73 1.37(2) . ?
C73 C74 1.42(3) . ?
C73 C77 1.429(18) . ?
C74 C75 1.38(3) . ?
C75 C76 1.36(2) . ?
C81 C82 1.39(2) . ?
C81 C86 1.43(2) . ?
C82 C83 1.33(2) . ?
C83 C84 1.34(3) . ?
C83 C87 1.465(18) . ?
C84 C85 1.40(3) . ?
C85 C86 1.35(2) . ?
C111 C116 1.37(2) . ?
C111 C112 1.41(2) . ?
C112 C113 1.38(2) . ?
C113 C114 1.34(2) . ?
C114 C115 1.41(2) . ?
C115 C116 1.413(19) . ?
C121 C126 1.40(2) . ?
C121 C122 1.41(2) . ?
C122 C123 1.38(2) . ?
C123 C124 1.40(2) . ?
C124 C125 1.30(2) . ?
C125 C126 1.37(2) . ?
C131 C136 1.37(2) . ?
C131 C132 1.41(2) . ?
C132 C133 1.42(2) . ?
C133 C134 1.34(2) . ?
C134 C135 1.36(2) . ?
C135 C136 1.402(19) . ?
C141 C142 1.379(18) . ?
C141 C146 1.388(19) . ?
C142 C143 1.413(18) . ?
C143 C144 1.40(2) . ?
C144 C145 1.35(2) . ?
C145 C146 1.368(18) . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
C214 O21A 1.4617 . ?
C215 C216 1.3900 . ?
O21A C217 1.2634 . ?
C12C C13C 1.380(10) . ?
C13C C14C 1.388(10) . ?
C14C C15C 1.386(10) . ?
C14C O21C 1.454(9) . ?
C15C C16C 1.381(10) . ?
O21C C17C 1.372(6) . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C234 O23A 1.382(12) . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
O23A C237 1.435(16) . ?
C22B C23B 1.389(11) . ?
C23B C24B 1.393(11) . ?
C24B O23B 1.380(17) . ?
C24B C25B 1.392(11) . ?
C25B C26B 1.391(11) . ?
O23B C27B 1.43(2) . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 O24A 1.387(9) . ?
C244 C245 1.3900 . ?
C245 C246 1.3900 . ?
O24A C247 1.417(10) . ?
C42D C43D 1.392(10) . ?
C43D C44D 1.390(10) . ?
C44D C45D 1.388(10) . ?
C44D O24D 1.393(13) . ?
C45D C46D 1.389(10) . ?
O24D C47D 1.405(15) . ?
C311 C313 1.347(18) . ?
C311 C316 1.39(2) . ?
C312 C314 1.37(2) . ?
C312 C313 1.439(19) . ?
C314 C315 1.36(2) . ?
C315 C316 1.373(19) . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 C323 1.3900 . ?
C323 C324 1.3900 . ?
C324 C325 1.3900 . ?
C324 O32A 1.401(14) . ?
C325 C326 1.3900 . ?
O32A C327 1.43(2) . ?
C32B C33B 1.391(10) . ?
C33B C34B 1.386(10) . ?
C34B C35B 1.391(10) . ?
C34B O32B 1.399(16) . ?
C35B C36B 1.390(10) . ?
O32B C37B 1.43(2) . ?
C331 C332 1.3900 . ?
C331 C336 1.3900 . ?
C332 C333 1.3900 . ?
C333 C334 1.3900 . ?
C334 C335 1.3900 . ?
C334 O33A 1.42(3) . ?
C335 C336 1.3900 . ?
O33A C337 1.44(4) . ?
C31P C32P 1.3900 . ?
C31P C36P 1.3900 . ?
C32P C33P 1.3900 . ?
C33P C34P 1.3900 . ?
C34P O33B 1.377(11) . ?
C34P C35P 1.3900 . ?
C35P C36P 1.3900 . ?
O33B C37P 1.418(11) . ?
C341 C342 1.38(2) . ?
C341 C346 1.39(2) . ?
C342 C343 1.35(2) . ?
C343 C344 1.41(2) . ?
C344 C345 1.39(2) . ?
C345 C346 1.38(2) . ?
C411 C416 1.38(2) . ?
C411 C412 1.42(2) . ?
C412 C413 1.37(2) . ?
C413 C414 1.30(2) . ?
C414 O41 1.37(2) . ?
C414 C415 1.37(3) . ?
C415 C416 1.41(2) . ?
O41 C417 1.48(3) . ?
C421 C422 1.385(19) . ?
C421 C426 1.44(2) . ?
C422 C423 1.37(2) . ?
C423 C424 1.41(2) . ?
C424 O42 1.369(10) . ?
C424 C425 1.40(2) . ?
C425 C426 1.38(2) . ?
O42 C427 1.422(10) . ?
C431 C432 1.3900 . ?
C431 C436 1.3900 . ?
C432 C433 1.3900 . ?
C433 C434 1.3900 . ?
C434 O43A 1.386(10) . ?
C434 C435 1.3900 . ?
C435 C436 1.3900 . ?
O43A C437 1.424(7) . ?
C42B C43B 1.388(10) . ?
C43B C44B 1.389(10) . ?
C44B O43B 1.389(13) . ?
C44B C45B 1.390(10) . ?
C45B C46B 1.389(11) . ?
O43B C47B 1.422(9) . ?
C441 C442 1.3900 . ?
C441 C446 1.3900 . ?
C442 C443 1.3900 . ?
C443 C444 1.3900 . ?
C444 C445 1.3900 . ?
C444 O44A 1.406(16) . ?
C445 C446 1.3900 . ?
O44A C447 1.432(8) . ?
C42C C43C 1.391(11) . ?
C43C C44C 1.385(10) . ?
C44C C45C 1.395(11) . ?
C44C O44C 1.405(19) . ?
C45C C46C 1.393(11) . ?
O44C C47C 1.431(9) . ?
C27 F4 1.327(10) . ?
C27 F4B 1.329(11) . ?
C27 F6B 1.332(11) . ?
C27 F5 1.333(10) . ?
C27 F5B 1.336(11) . ?
C27 F6 1.349(10) . ?
C37 F9 1.32(4) . ?
C37 F7 1.34(4) . ?
C37 F8B 1.34(4) . ?
C37 F9B 1.35(4) . ?
C37 F7B 1.38(4) . ?
C37 F8 1.41(4) . ?
C67 F16B 1.325(11) . ?
C67 F18 1.326(10) . ?
C67 F16 1.328(11) . ?
C67 F18B 1.328(11) . ?
C67 F17B 1.330(11) . ?
C67 F17 1.344(11) . ?
C77 F21B 1.326(11) . ?
C77 F20B 1.329(11) . ?
C77 F21 1.330(11) . ?
C77 F19 1.333(11) . ?
C77 F19B 1.336(11) . ?
C77 F20 1.338(11) . ?
C87 F23B 1.321(11) . ?
C87 F22B 1.328(11) . ?
C87 F24 1.329(10) . ?
C87 F24B 1.333(11) . ?
C87 F23 1.337(11) . ?
C87 F22 1.351(11) . ?
O1S C1S 1.477(9) . ?
O1S C4S 1.479(9) . ?
C1S C2S 1.524(9) . ?
C2S C3S 1.527(11) . ?
C3S C4S 1.526(9) . ?
O1SB C1SB 1.483(12) . ?
O1SB C4SB 1.484(12) . ?
C1SB C2SB 1.527(13) . ?
C2SB C3SB 1.527(16) . ?
C3SB C4SB 1.525(12) . ?
O1SC C1SC 1.479(12) . ?
O1SC C4SC 1.482(12) . ?
C1SC C2SC 1.525(12) . ?
C2SC C3SC 1.530(16) . ?
C3SC C4SC 1.530(12) . ?
