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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300598.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_4300598
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         'C150 H132 N18 O18 Mo6 ,3(C H2 Cl2)'
_chemical_formula_sum            'C153 H138 Cl6 Mo6 N18 O18'
_chemical_formula_weight         3305.15
_chemical_name_common
'[Mo2(DAniF)2]3(diphenyltetrephthaloyldiamidate)3,3CH2Cl2'
_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                107.808(2)
_cell_angle_beta                 99.706(2)
_cell_angle_gamma                98.856(2)
_cell_formula_units_Z            2
_cell_length_a                   19.2143(17)
_cell_length_b                   19.6115(17)
_cell_length_c                   21.8150(19)
_cell_measurement_temperature    213(2)
_cell_volume                     7527.2(11)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.458
_cod_database_code               4300598
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 0.65548(5) 0.21117(5) 0.94925(4) 0.0413(3) Uani 1 1 d . B .
Mo2 Mo 0.61871(5) 0.13391(5) 0.85419(4) 0.0436(3) Uani 1 1 d . B .
Mo5 Mo 0.84730(5) 0.65240(5) 0.74023(5) 0.0506(3) Uani 1 1 d . D .
Mo3 Mo 1.18648(5) 0.24305(5) 0.78196(5) 0.0507(3) Uani 1 1 d . A .
Mo6 Mo 0.77336(5) 0.58062(5) 0.65484(5) 0.0534(3) Uani 1 1 d . D .
Mo4 Mo 1.12975(6) 0.18778(5) 0.68382(5) 0.0598(3) Uani 1 1 d . A .
N1 N 0.7657(4) 0.2100(4) 0.9432(4) 0.047(2) Uani 1 1 d D . .
N2 N 1.0300(5) 0.1681(5) 0.7173(4) 0.051(3) Uani 1 1 d D . .
N6 N 0.6319(5) 0.2195(5) 0.8116(4) 0.056(3) Uani 1 1 d D . .
N5 N 0.7999(5) 0.5898(5) 0.7963(4) 0.050(2) Uani 1 1 d . . .
N4 N 0.8475(5) 0.5066(5) 0.6432(4) 0.047(2) Uani 1 1 d . . .
N3 N 1.1521(5) 0.3411(5) 0.7776(4) 0.046(2) Uani 1 1 d . . .
N13 N 0.6531(4) 0.1300(5) 0.9959(4) 0.045(2) Uani 1 1 d D . .
N14 N 0.6109(5) 0.0445(5) 0.8917(4) 0.049(2) Uani 1 1 d . . .
N11 N 0.5490(5) 0.2231(4) 0.9567(4) 0.045(2) Uani 1 1 d . . .
N12 N 0.5085(4) 0.1366(4) 0.8511(4) 0.046(2) Uani 1 1 d D . .
N21 N 1.2117(4) 0.1452(5) 0.7938(5) 0.049(2) Uani 1 1 d . . .
N22 N 1.1489(5) 0.0844(5) 0.6856(5) 0.056(3) Uani 1 1 d . . .
N23 N 1.2840(5) 0.2762(5) 0.7543(6) 0.063(3) Uani 1 1 d . . .
N24 N 1.2181(8) 0.2116(6) 0.6414(5) 0.094(4) Uani 1 1 d D . .
N31 N 0.8971(4) 0.7135(4) 0.6881(4) 0.058(3) Uani 1 1 d D . .
N32 N 0.8148(5) 0.6336(5) 0.5921(4) 0.064(3) Uani 1 1 d D . .
N33 N 0.7809(5) 0.7302(4) 0.7615(4) 0.062(3) Uani 1 1 d D . .
N34 N 0.6959(5) 0.6486(6) 0.6698(5) 0.063(3) Uani 1 1 d . . .
O1 O 0.7228(4) 0.1257(4) 0.8388(3) 0.0502(19) Uani 1 1 d . . .
O2 O 1.0957(4) 0.2243(4) 0.8230(3) 0.0453(19) Uani 1 1 d . . .
O6 O 0.6703(4) 0.3023(4) 0.9167(4) 0.054(2) Uani 1 1 d . . .
O5 O 0.7233(4) 0.5140(4) 0.7012(4) 0.054(2) Uani 1 1 d . . .
O4 O 0.9242(3) 0.5876(4) 0.7360(3) 0.0465(19) Uani 1 1 d . . .
O3 O 1.0932(4) 0.2791(4) 0.6715(4) 0.064(2) Uani 1 1 d . . .
O14 O 0.4819(7) -0.2358(6) 0.7165(5) 0.124(4) Uani 1 1 d D B .
O11 O 0.4915(6) 0.4074(5) 1.1857(5) 0.101(3) Uani 1 1 d . C .
O21 O 1.3419(5) 0.1079(5) 1.0261(6) 0.093(3) Uani 1 1 d . . .
O34 O 0.4119(6) 0.5753(8) 0.5231(6) 0.174(6) Uani 1 1 d D D .
C1B C 0.7774(6) 0.1705(6) 0.8838(5) 0.048(3) Uani 1 1 d D B .
C2B C 0.8480(6) 0.1773(6) 0.8653(5) 0.044(3) Uani 1 1 d . . .
C3B C 0.8975(7) 0.2401(7) 0.8830(6) 0.069(4) Uani 1 1 d . B .
H3BA H 0.8915 0.2821 0.9149 0.082 Uiso 1 1 calc R . .
C4B C 0.9574(7) 0.2449(7) 0.8556(6) 0.078(4) Uani 1 1 d . . .
H4BA H 0.9894 0.2908 0.8689 0.094 Uiso 1 1 calc R B .
C5B C 0.9719(6) 0.1885(6) 0.8120(5) 0.041(3) Uani 1 1 d . A .
C6B C 0.9233(7) 0.1253(8) 0.7926(7) 0.093(5) Uani 1 1 d . . .
H6BA H 0.9306 0.0843 0.7603 0.111 Uiso 1 1 calc R B .
C7B C 0.8618(8) 0.1178(7) 0.8185(7) 0.094(5) Uani 1 1 d . B .
H7BA H 0.8294 0.0720 0.8041 0.113 Uiso 1 1 calc R . .
C8B C 1.0345(6) 0.1927(5) 0.7812(5) 0.040(3) Uani 1 1 d . A .
C9B C 1.1052(7) 0.3355(6) 0.7222(6) 0.056(3) Uani 1 1 d . A .
C10B C 1.0604(6) 0.3899(6) 0.7157(5) 0.045(3) Uani 1 1 d . . .
C11B C 1.0317(7) 0.3902(6) 0.6536(6) 0.067(4) Uani 1 1 d . A .
H11A H 1.0458 0.3610 0.6168 0.081 Uiso 1 1 calc R . .
C12B C 0.9815(7) 0.4336(7) 0.6443(6) 0.067(4) Uani 1 1 d . . .
H12A H 0.9635 0.4340 0.6016 0.081 Uiso 1 1 calc R A .
C13B C 0.9587(6) 0.4751(6) 0.6968(5) 0.046(3) Uani 1 1 d . A .
C14B C 0.9880(6) 0.4744(6) 0.7591(5) 0.043(3) Uani 1 1 d . . .
H14A H 0.9745 0.5038 0.7962 0.052 Uiso 1 1 calc R A .
C15B C 1.0366(6) 0.4313(6) 0.7677(5) 0.045(3) Uani 1 1 d . A .
H15A H 1.0539 0.4303 0.8103 0.054 Uiso 1 1 calc R . .
C16B C 0.9063(6) 0.5232(6) 0.6897(5) 0.047(3) Uani 1 1 d . A .
C17B C 0.7507(6) 0.5291(6) 0.7635(6) 0.050(3) Uani 1 1 d . D .
C18B C 0.7254(6) 0.4719(6) 0.7907(5) 0.054(3) Uani 1 1 d . . .
C19B C 0.6572(7) 0.4290(7) 0.7648(6) 0.069(4) Uani 1 1 d . D .
H19A H 0.6255 0.4405 0.7336 0.083 Uiso 1 1 calc R . .
C20B C 0.6327(7) 0.3693(7) 0.7826(6) 0.078(4) Uani 1 1 d . . .
H20A H 0.5859 0.3401 0.7626 0.094 Uiso 1 1 calc R D .
C21B C 0.6792(6) 0.3524(7) 0.8318(5) 0.061(3) Uani 1 1 d . B .
C22B C 0.7480(6) 0.3980(6) 0.8604(5) 0.054(3) Uani 1 1 d . . .
H22A H 0.7789 0.3887 0.8937 0.065 Uiso 1 1 calc R D .
C23B C 0.7715(6) 0.4567(6) 0.8405(5) 0.056(3) Uani 1 1 d . D .
H23A H 0.8182 0.4864 0.8602 0.068 Uiso 1 1 calc R . .
C24B C 0.6589(6) 0.2879(7) 0.8535(6) 0.054(3) Uani 1 1 d . B .
C11 C 0.8223(5) 0.2473(6) 1.0002(4) 0.041(3) Uani 1 1 d D . .
C12 C 0.8718(7) 0.2110(7) 1.0234(6) 0.069(4) Uani 1 1 d . . .
H12 H 0.8716 0.1620 0.9997 0.083 Uiso 1 1 calc R . .
C13 C 0.9221(6) 0.2503(9) 1.0834(6) 0.075(4) Uani 1 1 d . . .
H13A H 0.9572 0.2275 1.0993 0.090 Uiso 1 1 calc R . .
C14 C 0.9216(7) 0.3205(9) 1.1194(6) 0.071(4) Uani 1 1 d . . .
H14B H 0.9539 0.3444 1.1608 0.086 Uiso 1 1 calc R . .
C15 C 0.8749(7) 0.3554(7) 1.0954(6) 0.072(4) Uani 1 1 d . . .
H15B H 0.8754 0.4044 1.1192 0.086 Uiso 1 1 calc R . .
C16 C 0.8248(7) 0.3182(7) 1.0342(6) 0.071(4) Uani 1 1 d . . .
H16A H 0.7928 0.3431 1.0170 0.086 Uiso 1 1 calc R . .
C21 C 0.9608(5) 0.1498(8) 0.6736(5) 0.092(5) Uani 0.468(9) 1 d PGD A 1
C22 C 0.9225(8) 0.1918(7) 0.6457(9) 0.067(5) Uani 0.468(9) 1 d PGDU A 1
H22B H 0.9435 0.2411 0.6535 0.081 Uiso 0.468(9) 1 calc PR A 1
C23 C 0.8531(9) 0.1608(13) 0.6061(10) 0.098(9) Uani 0.468(9) 1 d PGD A 1
H23B H 0.8272 0.1891 0.5872 0.117 Uiso 0.468(9) 1 calc PR A 1
C24 C 0.8220(7) 0.0878(13) 0.5945(9) 0.099(8) Uani 0.468(9) 1 d PGD A 1
H24A H 0.7751 0.0668 0.5678 0.118 Uiso 0.468(9) 1 calc PR A 1
C25 C 0.8604(10) 0.0459(8) 0.6225(10) 0.119(9) Uani 0.468(9) 1 d PGD A 1
H25A H 0.8393 -0.0035 0.6147 0.143 Uiso 0.468(9) 1 calc PR A 1
C26 C 0.9297(9) 0.0769(8) 0.6620(9) 0.100(8) Uani 0.468(9) 1 d PGD A 1
H26A H 0.9556 0.0485 0.6809 0.120 Uiso 0.468(9) 1 calc PR A 1
C21D C 0.9608(5) 0.1498(8) 0.6736(5) 0.092(5) Uani 0.532(9) 1 d PD A 2
C22D C 0.9361(10) 0.2141(8) 0.6768(9) 0.067(5) Uani 0.532(9) 1 d PD A 2
H22C H 0.9579 0.2587 0.7112 0.081 Uiso 0.532(9) 1 calc PR A 2
C23D C 0.8774(15) 0.2091(12) 0.6265(11) 0.098(9) Uani 0.532(9) 1 d PD A 2
H23C H 0.8542 0.2484 0.6292 0.117 Uiso 0.532(9) 1 calc PR A 2
C24D C 0.8544(12) 0.1440(13) 0.5724(10) 0.099(8) Uani 0.532(9) 1 d PD A 2
H24B H 0.8111 0.1367 0.5414 0.118 Uiso 0.532(9) 1 calc PR A 2
C25D C 0.8944(14) 0.0899(11) 0.5636(9) 0.119(9) Uani 0.532(9) 1 d PD . 2
H25B H 0.8818 0.0493 0.5242 0.143 Uiso 0.532(9) 1 calc PR A 2
C26D C 0.9531(12) 0.0959(12) 0.6136(9) 0.100(8) Uani 0.532(9) 1 d PD A 2
H26B H 0.9858 0.0648 0.6066 0.120 Uiso 0.532(9) 1 calc PR A 2
C61 C 0.6129(12) 0.2104(14) 0.7440(5) 0.045(4) Uani 0.438(16) 1 d PGDU B 1
C62 C 0.6728(11) 0.2066(18) 0.7163(9) 0.084(7) Uani 0.438(16) 1 d PGU B 1
H62A H 0.7194 0.2176 0.7436 0.100 Uiso 0.438(16) 1 calc PR B 1
C63 C 0.6639(14) 0.187(2) 0.6481(10) 0.130(11) Uani 0.438(16) 1 d PGU B 1
H63A H 0.7045 0.1841 0.6293 0.156 Uiso 0.438(16) 1 calc PR B 1
C64 C 0.5951(16) 0.170(2) 0.6077(6) 0.122(11) Uani 0.438(16) 1 d PGU B 1
H64A H 0.5891 0.1569 0.5616 0.146 Uiso 0.438(16) 1 calc PR B 1
C65 C 0.5352(12) 0.1742(18) 0.6354(8) 0.101(10) Uani 0.438(16) 1 d PGU B 1
H65A H 0.4887 0.1632 0.6081 0.121 Uiso 0.438(16) 1 calc PR B 1
C66 C 0.5441(11) 0.1942(16) 0.7036(8) 0.090(10) Uani 0.438(16) 1 d PGU B 1
H66A H 0.5036 0.1967 0.7224 0.108 Uiso 0.438(16) 1 calc PR B 1
C61B C 0.6389(10) 0.1938(10) 0.7442(5) 0.045(4) Uani 0.562(16) 1 d PGD B 2
C62B C 0.7044(8) 0.1954(13) 0.7252(7) 0.084(7) Uani 0.562(16) 1 d PG B 2
H62B H 0.7482 0.2148 0.7574 0.100 Uiso 0.562(16) 1 calc PR B 2
C63B C 0.7053(10) 0.1681(15) 0.6586(8) 0.130(11) Uani 0.562(16) 1 d PG B 2
H63B H 0.7496 0.1692 0.6458 0.156 Uiso 0.562(16) 1 calc PR B 2
C64B C 0.6406(12) 0.1393(14) 0.6111(5) 0.122(11) Uani 0.562(16) 1 d PG B 2
H64B H 0.6412 0.1209 0.5660 0.146 Uiso 0.562(16) 1 calc PR B 2
C65B C 0.5750(10) 0.1378(13) 0.6301(6) 0.101(10) Uani 0.562(16) 1 d PG B 2
H65B H 0.5313 0.1183 0.5979 0.121 Uiso 0.562(16) 1 calc PR B 2
C66B C 0.5742(8) 0.1650(12) 0.6966(7) 0.090(10) Uani 0.562(16) 1 d PG B 2
H66B H 0.5298 0.1639 0.7095 0.108 Uiso 0.562(16) 1 calc PR B 2
C31 C 1.1826(6) 0.4068(6) 0.8324(6) 0.041(3) Uani 1 1 d . . .
C32 C 1.2214(6) 0.4684(7) 0.8221(6) 0.058(3) Uani 1 1 d . . .
H32A H 1.2238 0.4681 0.7793 0.069 Uiso 1 1 calc R . .
C33 C 1.2552(7) 0.5281(8) 0.8768(8) 0.079(4) Uani 1 1 d . . .
H33A H 1.2793 0.5702 0.8708 0.095 Uiso 1 1 calc R . .
C34 C 1.2556(7) 0.5294(7) 0.9413(7) 0.073(4) Uani 1 1 d . . .
H34A H 1.2820 0.5700 0.9781 0.088 Uiso 1 1 calc R . .
C35 C 1.2173(7) 0.4709(7) 0.9489(6) 0.069(4) Uani 1 1 d . . .
H35A H 1.2147 0.4716 0.9918 0.082 Uiso 1 1 calc R . .
C36 C 1.1812(6) 0.4092(6) 0.8951(5) 0.054(3) Uani 1 1 d . . .
H36A H 1.1554 0.3685 0.9021 0.065 Uiso 1 1 calc R . .
C41 C 0.8213(6) 0.4333(7) 0.5938(6) 0.061(3) Uani 1 1 d . . .
C42 C 0.7900(6) 0.3760(7) 0.6113(7) 0.068(4) Uani 1 1 d . . .
H42A H 0.7879 0.3823 0.6554 0.081 Uiso 1 1 calc R . .
C43 C 0.7611(7) 0.3075(7) 0.5608(9) 0.079(4) Uani 1 1 d . . .
H43A H 0.7389 0.2679 0.5715 0.095 Uiso 1 1 calc R . .
C44 C 0.7646(10) 0.2971(10) 0.4966(10) 0.114(6) Uani 1 1 d . . .
H44A H 0.7468 0.2504 0.4641 0.137 Uiso 1 1 calc R . .
C45 C 0.7943(10) 0.3557(12) 0.4801(8) 0.127(7) Uani 1 1 d . . .
H45A H 0.7950 0.3489 0.4357 0.152 Uiso 1 1 calc RD . .
C46 C 0.8228(7) 0.4236(9) 0.5271(8) 0.098(5) Uani 1 1 d . . .
H46A H 0.8430 0.4632 0.5152 0.117 Uiso 1 1 calc R . .
C51 C 0.8236(7) 0.6180(6) 0.8657(6) 0.046(3) Uani 1 1 d . . .
C52 C 0.7741(6) 0.6320(6) 0.9055(7) 0.057(3) Uani 1 1 d . . .
H52A H 0.7242 0.6183 0.8862 0.068 Uiso 1 1 calc R . .
C53 C 0.7980(8) 0.6657(7) 0.9727(7) 0.068(4) Uani 1 1 d . . .
H53A H 0.7640 0.6705 0.9992 0.082 Uiso 1 1 calc R . .
C54 C 0.8691(8) 0.6921(6) 1.0018(6) 0.061(3) Uani 1 1 d . . .
H54A H 0.8841 0.7195 1.0472 0.073 Uiso 1 1 calc R . .
C55 C 0.9192(7) 0.6783(6) 0.9640(6) 0.059(3) Uani 1 1 d . . .
H55A H 0.9689 0.6937 0.9840 0.071 Uiso 1 1 calc R . .
C56 C 0.8960(6) 0.6413(6) 0.8957(6) 0.052(3) Uani 1 1 d . . .
H56A H 0.9305 0.6323 0.8700 0.062 Uiso 1 1 calc R . .
C110 C 0.4953(6) 0.1820(6) 0.9045(6) 0.054(3) Uani 1 1 d . B .
H11B H 0.4474 0.1854 0.9060 0.064 Uiso 1 1 calc R . .
C111 C 0.5325(6) 0.2682(6) 1.0156(5) 0.045(3) Uani 1 1 d . C .
C112 C 0.4853(7) 0.2402(7) 1.0491(7) 0.077(4) Uani 1 1 d . . .
H11C H 0.4625 0.1902 1.0328 0.093 Uiso 1 1 calc R C .
C113 C 0.4725(8) 0.2868(9) 1.1062(7) 0.087(4) Uani 1 1 d . C .
H11D H 0.4402 0.2682 1.1282 0.105 Uiso 1 1 calc R . .
C114 C 0.5056(8) 0.3583(8) 1.1305(7) 0.068(4) Uani 1 1 d . . .
C115 C 0.5513(7) 0.3860(7) 1.1001(7) 0.071(4) Uani 1 1 d . C .
H11E H 0.5743 0.4360 1.1179 0.085 Uiso 1 1 calc R . .
C116 C 0.5654(6) 0.3409(7) 1.0417(6) 0.063(3) Uani 1 1 d . . .
H11F H 0.5977 0.3609 1.0205 0.076 Uiso 1 1 calc R C .
C117 C 0.4361(9) 0.3808(9) 1.2157(7) 0.124(6) Uani 1 1 d . . .
H11G H 0.4326 0.4203 1.2539 0.187 Uiso 1 1 calc R C .
H11H H 0.4488 0.3408 1.2294 0.187 Uiso 1 1 calc R . .
H11I H 0.3900 0.3634 1.1838 0.187 Uiso 1 1 calc R . .
C121 C 0.4599(7) 0.1018(9) 0.7875(5) 0.038(4) Uiso 0.486(11) 1 d PGD B 1
C122 C 0.4175(9) 0.1423(7) 0.7617(7) 0.052(4) Uiso 0.486(11) 1 d PGD B 1
H122 H 0.4219 0.1922 0.7854 0.063 Uiso 0.486(11) 1 calc PR B 1
C123 C 0.3688(8) 0.1091(9) 0.7007(7) 0.056(4) Uiso 0.486(11) 1 d PGD B 1
H123 H 0.3401 0.1365 0.6832 0.067 Uiso 0.486(11) 1 calc PR B 1
C124 C 0.3624(6) 0.0353(9) 0.6656(5) 0.059(5) Uiso 0.486(11) 1 d PGD B 1
C125 C 0.4048(8) -0.0053(6) 0.6915(7) 0.057(5) Uiso 0.486(11) 1 d PGD B 1
H125 H 0.4005 -0.0552 0.6678 0.069 Uiso 0.486(11) 1 calc PR B 1
C126 C 0.4535(8) 0.0280(9) 0.7524(7) 0.046(4) Uiso 0.486(11) 1 d PGD B 1
H126 H 0.4822 0.0005 0.7699 0.055 Uiso 0.486(11) 1 calc PR B 1
O12 O 0.3173(9) -0.0057(9) 0.6052(6) 0.088(4) Uiso 0.486(11) 1 d PD B 1
C127 C 0.2811(18) 0.0339(17) 0.5715(15) 0.138(9) Uiso 0.486(11) 1 d PD B 1
H12H H 0.2589 0.0024 0.5263 0.206 Uiso 0.486(11) 1 calc PR B 1
H12I H 0.3154 0.0757 0.5715 0.206 Uiso 0.486(11) 1 calc PR B 1
H12J H 0.2440 0.0509 0.5935 0.206 Uiso 0.486(11) 1 calc PR B 1
C11C C 0.4465(8) 0.1054(9) 0.7997(7) 0.038(4) Uiso 0.514(11) 1 d PD B 2
C12C C 0.3996(10) 0.1424(9) 0.7743(9) 0.052(4) Uiso 0.514(11) 1 d PD B 2
H12C H 0.4036 0.1927 0.7960 0.063 Uiso 0.514(11) 1 calc PR B 2
C13C C 0.3467(10) 0.1047(10) 0.7166(9) 0.056(4) Uiso 0.514(11) 1 d PD B 2
H13C H 0.3163 0.1301 0.6982 0.067 Uiso 0.514(11) 1 calc PR B 2
C14C C 0.3385(8) 0.0298(9) 0.6861(7) 0.059(5) Uiso 0.514(11) 1 d PD B 2
C15C C 0.3838(10) -0.0079(9) 0.7123(9) 0.057(5) Uiso 0.514(11) 1 d PD B 2
H15C H 0.3793 -0.0584 0.6910 0.069 Uiso 0.514(11) 1 calc PR B 2
C16C C 0.4360(10) 0.0301(9) 0.7705(9) 0.046(4) Uiso 0.514(11) 1 d PD B 2
H16C H 0.4646 0.0042 0.7902 0.055 Uiso 0.514(11) 1 calc PR B 2
O12C O 0.2824(10) -0.0007(9) 0.6294(9) 0.088(4) Uiso 0.514(11) 1 d PD B 2
C17C C 0.2744(18) -0.0748(11) 0.5895(14) 0.138(9) Uiso 0.514(11) 1 d PD B 2
H12K H 0.2302 -0.0899 0.5553 0.206 Uiso 0.514(11) 1 calc PR B 2
H12L H 0.2722 -0.1057 0.6167 0.206 Uiso 0.514(11) 1 calc PR B 2
H12M H 0.3154 -0.0796 0.5692 0.206 Uiso 0.514(11) 1 calc PR B 2
C130 C 0.6297(5) 0.0609(6) 0.9558(5) 0.041(3) Uani 1 1 d . B .
H13B H 0.6267 0.0230 0.9738 0.049 Uiso 1 1 calc R . .
C131 C 0.676(5) 0.143(5) 1.0637(10) 0.045(3) Uani 0.100(9) 1 d PGD C 1
C132 C 0.645(5) 0.090(4) 1.086(3) 0.066(5) Uani 0.100(9) 1 d PGD C 1
H132 H 0.6125 0.0469 1.0564 0.080 Uiso 0.100(9) 1 calc PR C 1
C133 C 0.662(5) 0.099(4) 1.153(3) 0.079(5) Uani 0.100(9) 1 d PGD C 1
H133 H 0.6404 0.0631 1.1688 0.095 Uiso 0.100(9) 1 calc PR C 1
C134 C 0.710(4) 0.162(5) 1.1977(11) 0.077(5) Uani 0.100(9) 1 d PGD C 1
C135 C 0.741(4) 0.216(4) 1.175(2) 0.091(6) Uani 0.100(9) 1 d PGD C 1
H135 H 0.7734 0.2584 1.2050 0.109 Uiso 0.100(9) 1 calc PR C 1
C136 C 0.724(5) 0.206(5) 1.108(3) 0.062(4) Uani 0.100(9) 1 d PGD C 1
H136 H 0.7455 0.2423 1.0926 0.074 Uiso 0.100(9) 1 calc PR C 1
O13 O 0.719(6) 0.161(6) 1.261(2) 0.112(4) Uani 0.100(9) 1 d PD C 1
C137 C 0.747(12) 0.217(8) 1.324(5) 0.178(11) Uani 0.100(9) 1 d PD C 1
H13G H 0.7402 0.1962 1.3585 0.267 Uiso 0.100(9) 1 calc PR C 1
H13H H 0.7212 0.2563 1.3277 0.267 Uiso 0.100(9) 1 calc PR C 1
H13I H 0.7979 0.2357 1.3293 0.267 Uiso 0.100(9) 1 calc PR C 1
C31D C 0.6820(8) 0.1461(6) 1.0638(4) 0.045(3) Uani 0.900(9) 1 d PD C 2
C32D C 0.7147(7) 0.0997(6) 1.0897(5) 0.066(5) Uani 0.900(9) 1 d PD C 2
H32D H 0.7182 0.0543 1.0608 0.080 Uiso 0.900(9) 1 calc PR C 2
C33D C 0.7424(7) 0.1177(7) 1.1564(6) 0.079(5) Uani 0.900(9) 1 d PD C 2
H33D H 0.7626 0.0842 1.1727 0.095 Uiso 0.900(9) 1 calc PR C 2
C34D C 0.7403(4) 0.1856(7) 1.1994(5) 0.077(5) Uani 0.900(9) 1 d PD C 2
C35D C 0.7096(8) 0.2341(8) 1.1745(5) 0.091(6) Uani 0.900(9) 1 d PD C 2
H35D H 0.7085 0.2805 1.2033 0.109 Uiso 0.900(9) 1 calc PR C 2
C36D C 0.6806(7) 0.2146(6) 1.1077(5) 0.062(4) Uani 0.900(9) 1 d PD C 2
H36D H 0.6597 0.2477 1.0914 0.074 Uiso 0.900(9) 1 calc PR C 2
O13D O 0.7668(7) 0.2098(6) 1.2668(4) 0.112(4) Uani 0.900(9) 1 d PD C 2
C37D C 0.7967(12) 0.1600(10) 1.2933(8) 0.178(11) Uani 0.900(9) 1 d PD C 2
H13J H 0.8144 0.1831 1.3408 0.267 Uiso 0.900(9) 1 calc PR C 2
H13K H 0.8364 0.1469 1.2734 0.267 Uiso 0.900(9) 1 calc PR C 2
H13L H 0.7597 0.1161 1.2838 0.267 Uiso 0.900(9) 1 calc PR C 2
C141 C 0.5791(6) -0.0290(6) 0.8504(6) 0.044(3) Uani 1 1 d . B .
C142 C 0.5227(6) -0.0713(6) 0.8637(5) 0.055(3) Uani 1 1 d . . .
H14C H 0.5072 -0.0521 0.9029 0.066 Uiso 1 1 calc R B .
C143 C 0.4891(7) -0.1407(7) 0.8207(7) 0.070(4) Uani 1 1 d . B .
H14D H 0.4520 -0.1695 0.8310 0.084 Uiso 1 1 calc R . .
C144 C 0.5104(8) -0.1670(6) 0.7631(7) 0.077(4) Uani 1 1 d D . .
C145 C 0.5667(8) -0.1270(8) 0.7485(6) 0.077(4) Uani 1 1 d . B .
H14E H 0.5815 -0.1467 0.7091 0.093 Uiso 1 1 calc R . .
C146 C 0.6018(6) -0.0571(7) 0.7924(6) 0.057(3) Uani 1 1 d . . .
H14F H 0.6403 -0.0293 0.7829 0.068 Uiso 1 1 calc R B .
C147 C 0.4145(10) -0.2759(10) 0.7167(10) 0.187(10) Uani 1 1 d D . .
H14G H 0.4025 -0.3230 0.6813 0.281 Uiso 1 1 calc R B .
H14H H 0.3775 -0.2486 0.7102 0.281 Uiso 1 1 calc R . .
H14I H 0.4171 -0.2837 0.7588 0.281 Uiso 1 1 calc R . .
C217 C 1.3193(9) 0.1409(9) 1.0846(8) 0.127(7) Uani 1 1 d . . .
H21A H 1.3454 0.1291 1.1207 0.191 Uiso 1 1 calc R . .
H21B H 1.2678 0.1225 1.0780 0.191 Uiso 1 1 calc R . .
H21C H 1.3293 0.1938 1.0952 0.191 Uiso 1 1 calc R . .
C214 C 1.3088(7) 0.1215(8) 0.9707(8) 0.073(4) Uani 1 1 d . . .
C215 C 1.3262(7) 0.0831(7) 0.9128(9) 0.082(5) Uani 1 1 d . . .
H21D H 1.3601 0.0533 0.9130 0.099 Uiso 1 1 calc R . .
C216 C 1.2927(6) 0.0901(6) 0.8556(7) 0.067(4) Uani 1 1 d . . .
H21E H 1.3012 0.0614 0.8155 0.080 Uiso 1 1 calc R . .
C211 C 1.2476(6) 0.1364(6) 0.8538(7) 0.053(3) Uani 1 1 d . . .
C212 C 1.2341(7) 0.1748(7) 0.9127(8) 0.072(4) Uani 1 1 d . . .
H21F H 1.2035 0.2079 0.9129 0.087 Uiso 1 1 calc R . .
C213 C 1.2640(7) 0.1671(7) 0.9729(7) 0.076(4) Uani 1 1 d . . .
H21G H 1.2529 0.1929 1.0128 0.091 Uiso 1 1 calc R . .
C210 C 1.1848(6) 0.0836(6) 0.7422(7) 0.052(3) Uani 1 1 d . A .
H21H H 1.1917 0.0386 0.7463 0.062 Uiso 1 1 calc R . .
C221 C 1.1145(5) 0.0143(5) 0.6373(5) 0.054(3) Uani 0.447(6) 1 d PGD A 1
C222 C 1.1474(6) -0.0449(7) 0.6326(7) 0.064(5) Uani 0.447(6) 1 d PGD A 1
H222 H 1.1947 -0.0375 0.6573 0.077 Uiso 0.447(6) 1 calc PR A 1
C223 C 1.1104(10) -0.1150(5) 0.5914(8) 0.073(5) Uani 0.447(6) 1 d PGD A 1
H223 H 1.1327 -0.1550 0.5882 0.088 Uiso 0.447(6) 1 calc PR A 1
C224 C 1.0404(10) -0.1260(6) 0.5549(8) 0.073(7) Uani 0.447(6) 1 d PGD A 1
C225 C 1.0075(6) -0.0668(9) 0.5596(8) 0.078(6) Uani 0.447(6) 1 d PGD A 1
H225 H 0.9602 -0.0742 0.5349 0.094 Uiso 0.447(6) 1 calc PR A 1
C226 C 1.0445(6) 0.0033(7) 0.6008(7) 0.069(5) Uani 0.447(6) 1 d PGD A 1
H226 H 1.0223 0.0433 0.6040 0.082 Uiso 0.447(6) 1 calc PR A 1
O22A O 0.9977(11) -0.1943(8) 0.5182(11) 0.097(6) Uani 0.447(6) 1 d PD A 1
C227 C 1.0273(15) -0.2570(11) 0.5125(12) 0.071(6) Uani 0.447(6) 1 d PD A 1
H27A H 0.9922 -0.3002 0.4823 0.107 Uiso 0.447(6) 1 calc PR A 1
H27B H 1.0394 -0.2621 0.5556 0.107 Uiso 0.447(6) 1 calc PR A 1
H27C H 1.0707 -0.2516 0.4956 0.107 Uiso 0.447(6) 1 calc PR A 1
C21A C 1.1145(5) 0.0143(5) 0.6373(5) 0.054(3) Uani 0.553(6) 1 d PD A 2
C22A C 1.1150(9) 0.0095(8) 0.5728(6) 0.064(5) Uani 0.553(6) 1 d PD A 2
H22D H 1.1426 0.0475 0.5635 0.077 Uiso 0.553(6) 1 calc PR A 2
C23A C 1.0737(9) -0.0530(9) 0.5220(5) 0.073(5) Uani 0.553(6) 1 d PD . 2
H23D H 1.0747 -0.0592 0.4778 0.088 Uiso 0.553(6) 1 calc PR A 2
C24A C 1.0308(12) -0.1062(9) 0.5377(7) 0.073(7) Uani 0.553(6) 1 d PD A 2
C25A C 1.0372(10) -0.1043(8) 0.6025(8) 0.078(6) Uani 0.553(6) 1 d PD A 2
H25C H 1.0160 -0.1455 0.6118 0.094 Uiso 0.553(6) 1 calc PR A 2
C26A C 1.0754(10) -0.0403(8) 0.6537(6) 0.069(5) Uani 0.553(6) 1 d PD A 2
H26C H 1.0747 -0.0344 0.6980 0.082 Uiso 0.553(6) 1 calc PR A 2
O22B O 0.9977(10) -0.1634(8) 0.4821(6) 0.097(6) Uani 0.553(6) 1 d PD A 2
C27A C 0.9649(14) -0.2198(10) 0.5023(12) 0.071(6) Uani 0.553(6) 1 d PD A 2
H22H H 0.9397 -0.2619 0.4636 0.107 Uiso 0.553(6) 1 calc PR A 2
H22I H 0.9306 -0.2023 0.5280 0.107 Uiso 0.553(6) 1 calc PR A 2
H22J H 1.0017 -0.2339 0.5292 0.107 Uiso 0.553(6) 1 calc PR A 2
C230 C 1.2756(10) 0.2528(8) 0.6868(8) 0.089(5) Uani 1 1 d . A 2
H23E H 1.3159 0.2682 0.6713 0.106 Uiso 1 1 calc R A 2
C231 C 1.3490(4) 0.3222(5) 0.8015(4) 0.074(4) Uani 0.938(8) 1 d PGDU A 1
C232 C 1.3643(5) 0.3131(5) 0.8628(5) 0.087(4) Uani 0.938(8) 1 d PGDU A 1
H23F H 1.3327 0.2782 0.8723 0.105 Uiso 0.938(8) 1 calc PR A 1
C233 C 1.4265(6) 0.3557(6) 0.9099(4) 0.098(5) Uani 0.938(8) 1 d PGDU A 1
H23G H 1.4368 0.3496 0.9513 0.118 Uiso 0.938(8) 1 calc PR A 1
C234 C 1.4732(4) 0.4073(5) 0.8957(5) 0.115(6) Uani 0.938(8) 1 d PGDU A 1
C235 C 1.4579(5) 0.4164(4) 0.8345(6) 0.107(6) Uani 0.938(8) 1 d PGDU A 1
H23H H 1.4895 0.4514 0.8250 0.128 Uiso 0.938(8) 1 calc PR A 1
C236 C 1.3958(6) 0.3739(5) 0.7874(4) 0.098(5) Uani 0.938(8) 1 d PGDU A 1
H23I H 1.3854 0.3800 0.7460 0.118 Uiso 0.938(8) 1 calc PR A 1
O23 O 1.5351(6) 0.4435(10) 0.9444(8) 0.156(5) Uani 0.938(8) 1 d PDU A 1
C237 C 1.5849(8) 0.4990(8) 0.9357(13) 0.140(8) Uani 0.938(8) 1 d PDU A 1
H23J H 1.6258 0.5182 0.9736 0.210 Uiso 0.938(8) 1 calc PR A 1
H23K H 1.5614 0.5383 0.9317 0.210 Uiso 0.938(8) 1 calc PR A 1
H23L H 1.6017 0.4785 0.8959 0.210 Uiso 0.938(8) 1 calc PR A 1
C21E C 1.3490(4) 0.3222(5) 0.8015(4) 0.074(4) Uani 0.062(8) 1 d PD A 2
C22E C 1.350(4) 0.376(6) 0.861(4) 0.087(4) Uani 0.062(8) 1 d PD A 2
H22M H 1.3069 0.3818 0.8746 0.105 Uiso 0.062(8) 1 calc PR A 2
C23E C 1.416(6) 0.422(6) 0.900(5) 0.098(5) Uani 0.062(8) 1 d PD A 2
H23M H 1.4168 0.4659 0.9329 0.118 Uiso 0.062(8) 1 calc PR A 2
C24E C 1.480(4) 0.401(7) 0.889(6) 0.115(6) Uani 0.062(8) 1 d PD A 2
C25E C 1.478(2) 0.337(8) 0.838(7) 0.107(6) Uani 0.062(8) 1 d PD A 2
H25D H 1.5190 0.3172 0.8351 0.128 Uiso 0.062(8) 1 calc PR A 2
C26E C 1.413(2) 0.302(7) 0.790(5) 0.098(5) Uani 0.062(8) 1 d PD A 2
H26D H 1.4133 0.2647 0.7511 0.118 Uiso 0.062(8) 1 calc PR A 2
O23E O 1.541(6) 0.441(14) 0.937(9) 0.156(5) Uani 0.062(8) 1 d PD A 2
C27E C 1.602(7) 0.473(14) 0.920(19) 0.140(8) Uani 0.062(8) 1 d PD A 2
H27D H 1.6420 0.4946 0.9587 0.210 Uiso 0.062(8) 1 calc PR A 2
H27E H 1.5909 0.5103 0.9020 0.210 Uiso 0.062(8) 1 calc PR A 2
H27F H 1.6165 0.4351 0.8868 0.210 Uiso 0.062(8) 1 calc PR A 2
C241 C 1.2075(9) 0.1915(9) 0.5692(5) 0.051(4) Uani 0.495(6) 1 d PGDU A 1
C242 C 1.2443(8) 0.2395(7) 0.5439(6) 0.060(4) Uani 0.495(6) 1 d PGDU A 1
H24C H 1.2672 0.2876 0.5716 0.072 Uiso 0.495(6) 1 calc PR A 1
C243 C 1.2471(9) 0.2162(9) 0.4776(7) 0.076(5) Uani 0.495(6) 1 d PGDU A 1
H24D H 1.2720 0.2486 0.4605 0.091 Uiso 0.495(6) 1 calc PR A 1
C244 C 1.2132(11) 0.1450(9) 0.4367(5) 0.091(7) Uani 0.495(6) 1 d PGDU A 1
C245 C 1.1764(10) 0.0971(7) 0.4620(6) 0.092(6) Uani 0.495(6) 1 d PGDU A 1
H24E H 1.1535 0.0490 0.4343 0.111 Uiso 0.495(6) 1 calc PR A 1
C246 C 1.1736(9) 0.1204(8) 0.5283(7) 0.074(6) Uani 0.495(6) 1 d PGDU A 1
H24F H 1.1487 0.0880 0.5454 0.089 Uiso 0.495(6) 1 calc PR A 1
O24A O 1.2199(17) 0.1227(14) 0.3722(7) 0.103(7) Uani 0.495(6) 1 d PDU A 1
C247 C 1.213(2) 0.0483(15) 0.3329(12) 0.142(10) Uani 0.495(6) 1 d PDU A 1
H24G H 1.2212 0.0458 0.2897 0.213 Uiso 0.495(6) 1 calc PR A 1
H24H H 1.1649 0.0206 0.3281 0.213 Uiso 0.495(6) 1 calc PR A 1
H24I H 1.2487 0.0276 0.3543 0.213 Uiso 0.495(6) 1 calc PR A 1
C21C C 1.2432(9) 0.1946(12) 0.5846(7) 0.051(4) Uani 0.505(6) 1 d PD A 2
C22C C 1.3014(9) 0.1701(12) 0.5650(7) 0.060(4) Uani 0.505(6) 1 d PD A 2
H22N H 1.3397 0.1664 0.5960 0.072 Uiso 0.505(6) 1 calc PR A 2
C23C C 1.3033(10) 0.1507(13) 0.4985(8) 0.076(5) Uani 0.505(6) 1 d PD A 2
H23N H 1.3440 0.1360 0.4844 0.091 Uiso 0.505(6) 1 calc PR A 2
C24C C 1.2446(12) 0.1531(16) 0.4530(7) 0.091(7) Uani 0.505(6) 1 d PD A 2
C25C C 1.1823(11) 0.1695(14) 0.4735(8) 0.092(6) Uani 0.505(6) 1 d PD A 2
H25E H 1.1405 0.1652 0.4418 0.111 Uiso 0.505(6) 1 calc PR A 2
C26C C 1.1814(10) 0.1922(13) 0.5401(8) 0.074(6) Uani 0.505(6) 1 d PD A 2
H26E H 1.1404 0.2053 0.5545 0.089 Uiso 0.505(6) 1 calc PR A 2
O24B O 1.2466(15) 0.1321(16) 0.3873(7) 0.103(7) Uani 0.505(6) 1 d PD A 2
C27C C 1.3022(19) 0.0996(18) 0.3630(14) 0.142(10) Uani 0.505(6) 1 d PD A 2
H27G H 1.2944 0.0903 0.3158 0.213 Uiso 0.505(6) 1 calc PR A 2
H27H H 1.3013 0.0537 0.3713 0.213 Uiso 0.505(6) 1 calc PR A 2
H27I H 1.3488 0.1327 0.3852 0.213 Uiso 0.505(6) 1 calc PR A 2
C310 C 0.8691(6) 0.6923(7) 0.6238(6) 0.069(4) Uani 1 1 d . D 1
H31A H 0.8881 0.7197 0.5994 0.083 Uiso 1 1 calc R D 1
C311 C 0.9562(12) 0.7728(10) 0.7168(17) 0.071(5) Uani 0.365(13) 1 d PGDU D 1
C312 C 0.9538(12) 0.8287(14) 0.6904(12) 0.061(6) Uani 0.365(13) 1 d PGU D 1
H31B H 0.9212 0.8202 0.6502 0.073 Uiso 0.365(13) 1 calc PR D 1
C313 C 0.9996(15) 0.8973(11) 0.7236(16) 0.068(6) Uani 0.365(13) 1 d PGU D 1
H31C H 0.9979 0.9352 0.7057 0.081 Uiso 0.365(13) 1 calc PR D 1
C314 C 1.0477(16) 0.9099(10) 0.7831(17) 0.130(9) Uani 0.365(13) 1 d PGDU D 1
C315 C 1.0502(19) 0.8540(17) 0.8095(18) 0.095(6) Uani 0.365(13) 1 d PGU D 1
H31D H 1.0827 0.8625 0.8497 0.115 Uiso 0.365(13) 1 calc PR D 1
C316 C 1.0044(19) 0.7854(15) 0.776(2) 0.072(6) Uani 0.365(13) 1 d PGU D 1
H31E H 1.0060 0.7475 0.7942 0.086 Uiso 0.365(13) 1 calc PR D 1
O31 O 1.1039(12) 0.9699(12) 0.8125(15) 0.092(5) Uani 0.365(13) 1 d PDU D 1
C317 C 1.074(4) 1.033(3) 0.824(5) 0.115(15) Uani 0.365(13) 1 d PDU D 1
H31F H 1.1102 1.0762 0.8521 0.173 Uiso 0.365(13) 1 calc PR D 1
H31G H 1.0335 1.0272 0.8446 0.173 Uiso 0.365(13) 1 calc PR D 1
H31H H 1.0563 1.0395 0.7816 0.173 Uiso 0.365(13) 1 calc PR D 1
C31A C 0.9441(8) 0.7839(6) 0.7211(9) 0.071(5) Uani 0.635(13) 1 d PGD D 2
C32A C 0.9254(7) 0.8498(8) 0.7218(7) 0.061(6) Uani 0.635(13) 1 d PG D 2
H32B H 0.8813 0.8496 0.6953 0.073 Uiso 0.635(13) 1 calc PR D 2
C33A C 0.9719(10) 0.9161(6) 0.7616(8) 0.068(6) Uani 0.635(13) 1 d PG D 2
H33B H 0.9593 0.9606 0.7621 0.081 Uiso 0.635(13) 1 calc PR D 2
C34A C 1.0371(9) 0.9164(7) 0.8008(9) 0.130(9) Uani 0.635(13) 1 d PGD D 2
C35A C 1.0558(9) 0.8506(10) 0.8001(11) 0.095(6) Uani 0.635(13) 1 d PG D 2
H35B H 1.0999 0.8508 0.8266 0.115 Uiso 0.635(13) 1 calc PR D 2
C36A C 1.0093(10) 0.7843(7) 0.7603(12) 0.072(6) Uani 0.635(13) 1 d PG D 2
H36B H 1.0219 0.7397 0.7598 0.086 Uiso 0.635(13) 1 calc PR D 2
O31A O 1.0801(9) 0.9822(7) 0.8462(8) 0.092(5) Uani 0.635(13) 1 d PD D 2
C37A C 1.062(2) 1.0518(14) 0.855(2) 0.115(15) Uani 0.635(13) 1 d PD D 2
H37A H 1.1007 1.0902 0.8870 0.173 Uiso 0.635(13) 1 calc PR D 2
H37B H 1.0178 1.0523 0.8720 0.173 Uiso 0.635(13) 1 calc PR D 2
H37C H 1.0534 1.0602 0.8135 0.173 Uiso 0.635(13) 1 calc PR D 2
C321 C 0.7911(15) 0.6122(16) 0.5221(5) 0.058(3) Uani 0.440(13) 1 d PGDU D 1
C322 C 0.8167(12) 0.6436(11) 0.4788(9) 0.069(7) Uani 0.440(13) 1 d PGU D 1
H32F H 0.8574 0.6828 0.4946 0.082 Uiso 0.440(13) 1 calc PR D 1
C323 C 0.7821(13) 0.6170(13) 0.4122(8) 0.073(7) Uani 0.440(13) 1 d PGU D 1
H32E H 0.7994 0.6382 0.3829 0.088 Uiso 0.440(13) 1 calc PR D 1
C324 C 0.7219(13) 0.5590(15) 0.3888(6) 0.064(7) Uani 0.440(13) 1 d PGU D 1
C325 C 0.6964(14) 0.5276(18) 0.4321(12) 0.088(7) Uani 0.440(13) 1 d PGU D 1
H32M H 0.6557 0.4883 0.4163 0.106 Uiso 0.440(13) 1 calc PR D 1
C326 C 0.7310(17) 0.5542(19) 0.4988(11) 0.099(10) Uani 0.440(13) 1 d PGU D 1
H32C H 0.7137 0.5330 0.5281 0.119 Uiso 0.440(13) 1 calc PR D 1
O32A O 0.700(3) 0.535(3) 0.315(2) 0.11(2) Uani 0.440(13) 1 d PU D 1
C327 C 0.663(4) 0.457(2) 0.287(3) 0.091(13) Uani 0.440(13) 1 d PU D 1
H32G H 0.6403 0.4453 0.2409 0.137 Uiso 0.440(13) 1 calc PR D 1
H32H H 0.6260 0.4476 0.3108 0.137 Uiso 0.440(13) 1 calc PR D 1
H32I H 0.6976 0.4266 0.2912 0.137 Uiso 0.440(13) 1 calc PR D 1
C31C C 0.7893(13) 0.6053(12) 0.5232(4) 0.058(3) Uani 0.560(13) 1 d PGD D 2
C32C C 0.8410(9) 0.6093(9) 0.4861(7) 0.069(7) Uani 0.560(13) 1 d PGU D 2
H32J H 0.8897 0.6308 0.5075 0.082 Uiso 0.560(13) 1 calc PR D 2
C33C C 0.8206(10) 0.5816(11) 0.4175(7) 0.073(7) Uani 0.560(13) 1 d PGU D 2
H33C H 0.8555 0.5843 0.3924 0.088 Uiso 0.560(13) 1 calc PR D 2
C34C C 0.7485(11) 0.5497(12) 0.3859(4) 0.064(7) Uani 0.560(13) 1 d PGU D 2
C35C C 0.6968(9) 0.5457(15) 0.4230(9) 0.088(7) Uani 0.560(13) 1 d PG D 2
H35C H 0.6480 0.5242 0.4016 0.106 Uiso 0.560(13) 1 calc PR D 2
C36C C 0.7172(11) 0.5735(16) 0.4916(8) 0.099(10) Uani 0.560(13) 1 d PG D 2
H36C H 0.6823 0.5708 0.5167 0.119 Uiso 0.560(13) 1 calc PR D 2
O32B O 0.726(3) 0.525(3) 0.322(2) 0.138(19) Uani 0.560(13) 1 d PU D 2
C37C C 0.649(3) 0.488(2) 0.289(2) 0.091(13) Uani 0.560(13) 1 d PU D 2
H37D H 0.6405 0.4835 0.2429 0.137 Uiso 0.560(13) 1 calc PR D 2
H37E H 0.6182 0.5174 0.3106 0.137 Uiso 0.560(13) 1 calc PR D 2
H37F H 0.6395 0.4400 0.2933 0.137 Uiso 0.560(13) 1 calc PR D 2
C331 C 0.8026(15) 0.8021(7) 0.8096(9) 0.068(6) Uani 0.75(3) 1 d PGDU D 1
C332 C 0.7845(13) 0.8645(10) 0.7998(7) 0.103(10) Uani 0.75(3) 1 d PGU D 1
H33M H 0.7539 0.8607 0.7599 0.123 Uiso 0.75(3) 1 calc PR D 1
C333 C 0.8118(14) 0.9327(7) 0.8490(10) 0.084(8) Uani 0.75(3) 1 d PGU D 1
H33E H 0.7996 0.9750 0.8424 0.100 Uiso 0.75(3) 1 calc PR D 1
C334 C 0.8570(13) 0.9384(6) 0.9081(8) 0.104(10) Uani 0.75(3) 1 d PGU D 1
C335 C 0.8750(16) 0.8760(9) 0.9179(8) 0.100(6) Uani 0.75(3) 1 d PGU D 1
H33F H 0.9056 0.8798 0.9578 0.120 Uiso 0.75(3) 1 calc PR D 1
C336 C 0.8478(18) 0.8078(7) 0.8686(11) 0.075(5) Uani 0.75(3) 1 d PGU D 1
H33G H 0.8600 0.7656 0.8753 0.091 Uiso 0.75(3) 1 calc PR D 1
O33A O 0.886(4) 1.012(3) 0.952(3) 0.192(10) Uani 0.75(3) 1 d PU D 1
C337 C 0.898(3) 1.0166(18) 1.0192(18) 0.19(2) Uani 0.75(3) 1 d PU D 1
H33H H 0.9150 1.0676 1.0472 0.291 Uiso 0.75(3) 1 calc PR D 1
H33I H 0.9338 0.9890 1.0281 0.291 Uiso 0.75(3) 1 calc PR D 1
H33J H 0.8529 0.9965 1.0283 0.291 Uiso 0.75(3) 1 calc PR D 1
C31B C 0.816(4) 0.7964(19) 0.812(3) 0.068(6) Uani 0.25(3) 1 d PGD D 2
C32B C 0.815(3) 0.853(3) 0.787(2) 0.103(10) Uani 0.25(3) 1 d PG D 2
H32K H 0.7925 0.8429 0.7423 0.123 Uiso 0.25(3) 1 calc PR D 2
C33B C 0.849(3) 0.925(3) 0.827(3) 0.084(8) Uani 0.25(3) 1 d PG D 2
H33K H 0.8483 0.9630 0.8093 0.100 Uiso 0.25(3) 1 calc PR D 2
C34B C 0.883(4) 0.9398(17) 0.892(3) 0.104(10) Uani 0.25(3) 1 d PGD D 2
C35B C 0.884(5) 0.883(3) 0.918(2) 0.100(6) Uani 0.25(3) 1 d PG D 2
H35E H 0.9066 0.8933 0.9624 0.120 Uiso 0.25(3) 1 calc PR D 2
C36B C 0.850(5) 0.811(2) 0.878(3) 0.075(5) Uani 0.25(3) 1 d PG D 2
H36E H 0.8507 0.7731 0.8954 0.091 Uiso 0.25(3) 1 calc PR D 2
O33B O 0.888(13) 1.005(9) 0.942(8) 0.192(10) Uani 0.25(3) 1 d PD D 2
C37B C 0.944(7) 1.013(6) 0.997(6) 0.19(2) Uani 0.25(3) 1 d PD D 2
H37G H 0.9574 1.0640 1.0259 0.291 Uiso 0.25(3) 1 calc PR D 2
H37H H 0.9861 0.9988 0.9817 0.291 Uiso 0.25(3) 1 calc PR D 2
H37I H 0.9274 0.9823 1.0213 0.291 Uiso 0.25(3) 1 calc PR D 2
C330 C 0.7177(6) 0.7115(7) 0.7199(7) 0.066(4) Uani 1 1 d . D .
H33L H 0.6865 0.7442 0.7260 0.079 Uiso 1 1 calc R . .
C341 C 0.6274(7) 0.6330(8) 0.6302(7) 0.078(4) Uani 1 1 d . D .
C342 C 0.5796(8) 0.5669(10) 0.6155(6) 0.094(5) Uani 1 1 d . . .
H34F H 0.5955 0.5310 0.6310 0.113 Uiso 1 1 calc R D .
C343 C 0.5121(10) 0.5519(12) 0.5802(9) 0.132(8) Uani 1 1 d . D .
H34E H 0.4834 0.5051 0.5714 0.159 Uiso 1 1 calc R . .
C344 C 0.4837(7) 0.5955(17) 0.5579(9) 0.142(10) Uani 1 1 d D . .
C345 C 0.5261(10) 0.6654(11) 0.5683(9) 0.136(7) Uani 1 1 d . D .
H345 H 0.5076 0.6992 0.5511 0.163 Uiso 1 1 calc R . .
C346 C 0.5994(9) 0.6819(10) 0.6069(8) 0.131(7) Uani 1 1 d . . .
H34B H 0.6289 0.7284 0.6161 0.157 Uiso 1 1 calc R D .
C347 C 0.3912(13) 0.6211(12) 0.4878(11) 0.259(16) Uani 1 1 d D . .
H34C H 0.3409 0.6024 0.4642 0.389 Uiso 1 1 calc R D .
H34D H 0.4213 0.6220 0.4564 0.389 Uiso 1 1 calc R . .
H34G H 0.3972 0.6705 0.5185 0.389 Uiso 1 1 calc R . .
Cl1 Cl 0.9680(7) 0.4538(7) 0.9286(6) 0.107(4) Uiso 0.50 1 d PD . .
C1S C 0.9615(18) 0.486(3) 1.0123(9) 0.25(3) Uiso 0.50 1 d PD . .
H1S1 H 0.9225 0.5128 1.0167 0.305 Uiso 0.50 1 calc PR . .
H1S2 H 0.9511 0.4448 1.0283 0.305 Uiso 0.50 1 calc PR . .
Cl2 Cl 1.0457(15) 0.5450(15) 1.0586(11) 0.256(13) Uiso 0.50 1 d PD . .
Cl3B Cl 0.9470(11) 0.3543(12) 0.3751(11) 0.200(5) Uiso 0.356(4) 1 d PD E 1
C2SB C 0.903(6) 0.378(8) 0.309(3) 0.41(4) Uiso 0.356(4) 1 d PD E 1
H2S1 H 0.9391 0.4078 0.2951 0.498 Uiso 0.356(4) 1 calc PR E 1
H2S2 H 0.8808 0.3328 0.2707 0.498 Uiso 0.356(4) 1 calc PR E 1
Cl4B Cl 0.8366(9) 0.4264(10) 0.3309(9) 0.157(4) Uiso 0.356(4) 1 d PD E 1
Cl3A Cl 0.9941(16) 0.4381(19) 0.4517(15) 0.200(5) Uiso 0.200(7) 1 d PD F 2
C2SA C 0.9071(14) 0.392(2) 0.4010(16) 0.41(4) Uiso 0.200(7) 1 d PD F 2
H2S3 H 0.8931 0.3450 0.4081 0.498 Uiso 0.200(7) 1 calc PRD F 2
H2S4 H 0.8720 0.4213 0.4143 0.498 Uiso 0.200(7) 1 calc PRD F 2
Cl4A Cl 0.9034(18) 0.3744(19) 0.3164(14) 0.157(4) Uiso 0.200(7) 1 d PD F 2
Cl3C Cl 0.8457(9) 0.4161(10) 0.2947(8) 0.200(5) Uiso 0.445(8) 1 d PD G 3
C2SC C 0.898(5) 0.355(3) 0.313(3) 0.41(4) Uiso 0.445(8) 1 d PD G 3
H2S5 H 0.8662 0.3111 0.3129 0.498 Uiso 0.445(8) 1 calc PR G 3
H2S6 H 0.9256 0.3404 0.2793 0.498 Uiso 0.445(8) 1 calc PR G 3
Cl4C Cl 0.9590(8) 0.3963(8) 0.3913(8) 0.157(4) Uiso 0.445(8) 1 d PD G 3
Cl5A Cl 1.5485(15) 0.1440(19) 0.4298(17) 0.328(9) Uiso 0.345(4) 1 d PD H 1
C3SA C 1.4755(15) 0.071(2) 0.418(4) 0.175(16) Uiso 0.345(4) 1 d PD H 1
H3S1 H 1.4786 0.0283 0.3813 0.210 Uiso 0.345(4) 1 calc PR H 1
H3S2 H 1.4809 0.0571 0.4578 0.210 Uiso 0.345(4) 1 calc PR H 1
Cl6A Cl 1.3900(11) 0.0887(12) 0.4010(10) 0.209(5) Uiso 0.345(4) 1 d PD H 1
Cl5B Cl 1.5859(14) -0.0027(13) 0.4624(12) 0.328(9) Uiso 0.423(6) 1 d PD I 2
C3SB C 1.5070(17) 0.0134(13) 0.418(2) 0.175(16) Uiso 0.423(6) 1 d PD I 2
H3S3 H 1.4993 -0.0161 0.3708 0.210 Uiso 0.423(6) 1 calc PR I 2
H3S4 H 1.4652 -0.0044 0.4333 0.210 Uiso 0.423(6) 1 calc PR I 2
Cl6B Cl 1.5084(11) 0.1046(11) 0.4235(12) 0.209(5) Uiso 0.423(6) 1 d PD I 2
Cl5C Cl 1.327(2) -0.013(3) 0.3186(17) 0.328(9) Uiso 0.232(5) 1 d PD J 3
C3SC C 1.413(2) 0.016(5) 0.3761(18) 0.175(16) Uiso 0.232(5) 1 d PD J 3
H3S5 H 1.4416 -0.0202 0.3612 0.210 Uiso 0.232(5) 1 calc PR J 3
H3S6 H 1.4373 0.0625 0.3739 0.210 Uiso 0.232(5) 1 calc PR J 3
Cl6C Cl 1.4133(16) 0.0285(17) 0.4597(13) 0.209(5) Uiso 0.232(5) 1 d PD J 3
Cl7A Cl 0.5331(10) 0.6273(11) 0.3738(10) 0.129(5) Uiso 0.258(6) 1 d PD K 1
C4SA C 0.5132(18) 0.7138(13) 0.401(2) 0.051(9) Uiso 0.258(6) 1 d PD K 1
H4S1 H 0.4661 0.7123 0.3749 0.061 Uiso 0.258(6) 1 calc PR K 1
H4S2 H 0.5087 0.7245 0.4474 0.061 Uiso 0.258(6) 1 calc PR K 1
Cl8A Cl 0.5760(17) 0.7849(14) 0.3980(16) 0.257(11) Uiso 0.258(6) 1 d PD K 1
Cl7B Cl 0.5305(11) 0.5842(11) 0.3432(10) 0.129(5) Uiso 0.242(6) 1 d PD K 2
C4SB C 0.522(2) 0.6768(13) 0.3642(15) 0.051(9) Uiso 0.242(6) 1 d PD K 2
H4S3 H 0.5491 0.6982 0.3376 0.061 Uiso 0.242(6) 1 calc PR K 2
H4S4 H 0.4711 0.6755 0.3479 0.061 Uiso 0.242(6) 1 calc PR K 2
Cl8B Cl 0.548(2) 0.7396(16) 0.4439(14) 0.257(11) Uiso 0.242(6) 1 d PD K 2
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 2.0856(13) . y
Mo1 O6 2.113(7) . y
Mo1 N11 2.121(9) . y
Mo1 N13 2.134(8) . y
Mo1 N1 2.146(9) . y
Mo2 O1 2.105(7) . y
Mo2 N12 2.117(8) . y
Mo2 N14 2.147(9) . y
Mo2 N6 2.157(8) . y
Mo5 O4 2.088(7) . y
Mo5 Mo6 2.0876(14) . y
Mo5 N31 2.119(9) . y
Mo5 N33 2.131(9) . y
Mo5 N5 2.187(9) . y
Mo3 Mo4 2.0919(15) . y
Mo3 O2 2.124(7) . y
Mo3 N21 2.129(9) . y
Mo3 N23 2.131(9) . y
Mo3 N3 2.150(8) . y
Mo6 O5 2.099(7) . y
Mo6 N32 2.138(9) . y
Mo6 N34 2.147(10) . y
Mo6 N4 2.177(8) . y
Mo4 O3 2.095(7) . y
Mo4 N24 2.123(12) . y
Mo4 N22 2.126(9) . y
Mo4 N2 2.183(9) . y
N1 C1B 1.367(8) . ?
N1 C11 1.416(8) . ?
N2 C8B 1.311(11) . ?
N2 C21 1.423(6) . ?
N6 C24B 1.334(13) . ?
N6 C61 1.404(9) . ?
N6 C61B 1.436(9) . ?
N5 C17B 1.315(12) . ?
N5 C51 1.408(12) . ?
N4 C16B 1.307(12) . ?
N4 C41 1.459(13) . ?
N3 C9B 1.343(13) . ?
N3 C31 1.422(12) . ?
N13 C130 1.327(11) . ?
N13 C131 1.400(10) . ?
N13 C31D 1.408(8) . ?
N14 C130 1.306(11) . ?
N14 C141 1.418(12) . ?
N11 C110 1.340(12) . ?
N11 C111 1.438(12) . ?
N12 C110 1.323(12) . ?
N12 C11C 1.398(9) . ?
N12 C121 1.431(8) . ?
N21 C210 1.332(12) . ?
N21 C211 1.446(13) . ?
N22 C210 1.315(13) . ?
N22 C221 1.428(11) . ?
N23 C230 1.375(15) . ?
N23 C231 1.445(12) . ?
N24 C230 1.312(18) . ?
N24 C21C 1.370(9) . ?
N24 C241 1.470(9) . ?
N31 C310 1.322(12) . ?
N31 C311 1.393(10) . ?
N31 C31A 1.425(9) . ?
N32 C310 1.340(13) . ?
N32 C31C 1.401(9) . ?
N32 C321 1.424(9) . ?
N33 C330 1.310(13) . ?
N33 C31B 1.404(11) . ?
N33 C331 1.424(9) . ?
N34 C330 1.324(13) . ?
N34 C341 1.379(14) . ?
O1 C1B 1.296(11) . ?
O2 C8B 1.292(11) . ?
O6 C24B 1.293(11) . ?
O5 C17B 1.294(11) . ?
O4 C16B 1.305(11) . ?
O3 C9B 1.261(12) . ?
O14 C144 1.379(9) . ?
O14 C147 1.409(9) . ?
O11 C114 1.390(14) . ?
O11 C117 1.450(16) . ?
O21 C214 1.388(13) . ?
O21 C217 1.417(15) . ?
O34 C344 1.391(9) . ?
O34 C347 1.410(10) . ?
C1B C2B 1.476(14) . ?
C2B C3B 1.339(14) . ?
C2B C7B 1.390(15) . ?
C3B C4B 1.385(15) . ?
C4B C5B 1.322(13) . ?
C5B C6B 1.334(15) . ?
C5B C8B 1.477(14) . ?
C6B C7B 1.400(17) . ?
C9B C10B 1.493(14) . ?
C10B C15B 1.371(12) . ?
C10B C11B 1.376(13) . ?
C11B C12B 1.410(14) . ?
C12B C13B 1.370(14) . ?
C13B C14B 1.387(12) . ?
C13B C16B 1.501(14) . ?
C14B C15B 1.380(12) . ?
C17B C18B 1.477(14) . ?
C18B C19B 1.366(14) . ?
C18B C23B 1.418(13) . ?
C19B C20B 1.383(15) . ?
C20B C21B 1.430(14) . ?
C21B C22B 1.397(14) . ?
C21B C24B 1.500(15) . ?
C22B C23B 1.389(13) . ?
C11 C16 1.350(14) . ?
C11 C12 1.392(14) . ?
C12 C13 1.404(14) . ?
C13 C14 1.364(16) . ?
C14 C15 1.341(15) . ?
C15 C16 1.412(14) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C22D C23D 1.402(10) . ?
C23D C24D 1.395(10) . ?
C24D C25D 1.390(10) . ?
C25D C26D 1.392(10) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C31 C36 1.360(13) . ?
C31 C32 1.418(14) . ?
C32 C33 1.366(15) . ?
C33 C34 1.399(16) . ?
C34 C35 1.336(16) . ?
C35 C36 1.385(14) . ?
C41 C42 1.380(15) . ?
C41 C46 1.415(16) . ?
C42 C43 1.408(16) . ?
C43 C44 1.365(19) . ?
C44 C45 1.38(2) . ?
C45 C46 1.370(19) . ?
C51 C56 1.374(14) . ?
C51 C52 1.396(14) . ?
C52 C53 1.373(14) . ?
C53 C54 1.351(15) . ?
C54 C55 1.375(15) . ?
C55 C56 1.400(13) . ?
C111 C116 1.363(14) . ?
C111 C112 1.404(15) . ?
C112 C113 1.388(16) . ?
C113 C114 1.344(17) . ?
C114 C115 1.333(16) . ?
C115 C116 1.408(15) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 O12 1.374(7) . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
O12 C127 1.404(10) . ?
C11C C16C 1.385(9) . ?
C11C C12C 1.387(9) . ?
C12C C13C 1.389(9) . ?
C13C C14C 1.386(9) . ?
C14C C15C 1.384(9) . ?
C14C O12C 1.40(2) . ?
C15C C16C 1.391(9) . ?
O12C C17C 1.416(10) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900(15) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900(15) . ?
C134 O13 1.372(11) . ?
C134 C135 1.3900(10) . ?
C135 C136 1.3900 . ?
O13 C137 1.420(11) . ?
C31D C32D 1.385(8) . ?
C31D C36D 1.398(8) . ?
C32D C33D 1.375(8) . ?
C33D C34D 1.387(9) . ?
C34D O13D 1.376(8) . ?
C34D C35D 1.389(9) . ?
C35D C36D 1.378(8) . ?
O13D C37D 1.422(10) . ?
C141 C142 1.386(14) . ?
C141 C146 1.388(13) . ?
C142 C143 1.376(14) . ?
C143 C144 1.363(16) . ?
C144 C145 1.376(17) . ?
C145 C146 1.395(15) . ?
C214 C213 1.330(16) . ?
C214 C215 1.383(17) . ?
C215 C216 1.360(16) . ?
C216 C211 1.353(14) . ?
C211 C212 1.366(15) . ?
C212 C213 1.404(15) . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 O22A 1.376(10) . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
O22A C227 1.413(10) . ?
C22A C23A 1.390(5) . ?
C23A C24A 1.390(5) . ?
C24A O22B 1.349(9) . ?
C24A C25A 1.387(5) . ?
C25A C26A 1.395(5) . ?
O22B C27A 1.412(10) . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C234 O23 1.378(7) . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
O23 C237 1.414(8) . ?
C22E C23E 1.392(11) . ?
C23E C24E 1.392(10) . ?
C24E O23E 1.374(8) . ?
C24E C25E 1.392(10) . ?
C25E C26E 1.391(10) . ?
O23E C27E 1.417(9) . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 O24A 1.375(7) . ?
C244 C245 1.3900 . ?
C245 C246 1.3900 . ?
O24A C247 1.422(8) . ?
C21C C22C 1.368(9) . ?
C21C C26C 1.384(9) . ?
C22C C23C 1.390(9) . ?
C23C C24C 1.388(9) . ?
C24C O24B 1.375(8) . ?
C24C C25C 1.395(9) . ?
C25C C26C 1.388(9) . ?
O24B C27C 1.422(8) . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C314 O31 1.369(10) . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
O31 C317 1.425(10) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A O31A 1.393(9) . ?
C35A C36A 1.3900 . ?
O31A C37A 1.429(10) . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 C323 1.3900 . ?
C323 C324 1.3900 . ?
C324 C325 1.3900 . ?
C324 O32A 1.49(5) . ?
C325 C326 1.3900 . ?
O32A C327 1.47(7) . ?
C31C C32C 1.3900 . ?
C31C C36C 1.3900 . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C34C O32B 1.30(4) . ?
C34C C35C 1.3900 . ?
C35C C36C 1.3900 . ?
O32B C37C 1.48(8) . ?
C331 C332 1.3900 . ?
C331 C336 1.3900 . ?
C332 C333 1.3900 . ?
C333 C334 1.3900 . ?
C334 C335 1.3900 . ?
C334 O33A 1.42(4) . ?
C335 C336 1.3900 . ?
O33A C337 1.41(7) . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B O33B 1.371(11) . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
O33B C37B 1.419(11) . ?
C341 C346 1.353(18) . ?
C341 C342 1.381(18) . ?
C342 C343 1.330(19) . ?
C343 C344 1.25(3) . ?
C344 C345 1.41(3) . ?
C345 C346 1.45(2) . ?
Cl1 C1S 1.774(9) . ?
C1S Cl2 1.770(9) . ?
Cl3B C2SB 1.773(11) . ?
C2SB Cl4B 1.757(11) . ?
Cl3A C2SA 1.771(12) . ?
C2SA Cl4A 1.758(12) . ?
Cl3C C2SC 1.773(12) . ?
C2SC Cl4C 1.761(12) . ?
Cl5A C3SA 1.768(18) . ?
C3SA Cl6A 1.733(18) . ?
Cl5B C3SB 1.787(13) . ?
C3SB Cl6B 1.750(14) . ?
Cl5C C3SC 1.785(14) . ?
C3SC Cl6C 1.763(14) . ?
Cl7A C4SA 1.743(13) . ?
C4SA Cl8A 1.726(14) . ?
Cl7B C4SB 1.772(14) . ?
C4SB Cl8B 1.731(13) . ?
