#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300599.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_4300599
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 H168 F24 Mo8 N24 O24'
_chemical_formula_sum            'C208 H168 F24 Mo8 N24 O24'
_chemical_formula_weight         4611.18
_chemical_name_common
;
[Mo2(C15H15N2O2)2]4(C22H12N2O2F6)4
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.067(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   50.70(2)
_cell_length_b                   14.477(6)
_cell_length_c                   43.929(19)
_cell_measurement_temperature    213(2)
_cell_volume                     27905(20)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.098
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.430164(13) 0.44641(4) 0.541048(15) 0.04178(18) Uani 1 1 d . B .
Mo2 Mo 0.418061(14) 0.30653(4) 0.532386(15) 0.04596(18) Uani 1 1 d . B .
Mo3 Mo 0.336600(13) 0.40778(4) 0.732943(15) 0.04101(17) Uani 1 1 d . . .
Mo4 Mo 0.333085(13) 0.26622(4) 0.722113(15) 0.04189(18) Uani 1 1 d . . .
F10 F 0.51524(15) -0.1404(4) 0.59332(19) 0.113(3) Uani 0.953(8) 1 d PD A 1
F11 F 0.46792(16) -0.1648(4) 0.57132(19) 0.132(3) Uani 0.953(8) 1 d PD A 1
F12 F 0.4960(2) -0.1455(4) 0.62641(19) 0.145(4) Uani 0.953(8) 1 d PD A 1
F10B F 0.5187(12) -0.120(7) 0.6243(19) 0.113(3) Uani 0.047(8) 1 d PD A 2
F11B F 0.492(3) -0.175(2) 0.5731(17) 0.132(3) Uani 0.047(8) 1 d PD A 2
F12B F 0.472(2) -0.150(5) 0.605(3) 0.145(4) Uani 0.047(8) 1 d PD A 2
O1 O 0.40309(10) 0.3037(3) 0.56957(11) 0.0480(11) Uani 1 1 d . . .
O2 O 0.35079(10) 0.2769(3) 0.68746(11) 0.0497(12) Uani 1 1 d . . .
O3 O 0.61820(9) 0.4008(3) 0.72397(11) 0.0425(10) Uani 1 1 d . . .
O4 O 0.47503(9) 0.4225(3) 0.58308(11) 0.0431(11) Uani 1 1 d . B .
N1 N 0.41572(12) 0.4547(3) 0.57970(13) 0.0407(13) Uani 1 1 d D . .
N2 N 0.35360(12) 0.4303(4) 0.69723(14) 0.0459(14) Uani 1 1 d . . .
N3 N 0.62150(12) 0.2476(4) 0.73338(14) 0.0419(13) Uani 1 1 d . . .
N4 N 0.46345(12) 0.2706(4) 0.57497(13) 0.0439(13) Uani 1 1 d . B .
N11 N 0.38567(13) 0.4908(4) 0.50116(15) 0.0529(15) Uani 1 1 d . . .
N12 N 0.37193(13) 0.3357(5) 0.49244(15) 0.0618(17) Uani 1 1 d D . .
N13 N 0.44698(11) 0.4458(4) 0.50565(13) 0.0433(13) Uani 1 1 d . . .
N14 N 0.43194(12) 0.2944(4) 0.49359(13) 0.0454(14) Uani 1 1 d . . .
N21 N 0.32211(10) 0.3929(4) 0.77042(13) 0.0379(13) Uani 1 1 d . . .
N22 N 0.31483(12) 0.2378(4) 0.75601(14) 0.0452(13) Uani 1 1 d . . .
N23 N 0.29188(12) 0.4336(4) 0.68948(13) 0.0434(13) Uani 1 1 d . . .
N24 N 0.28871(12) 0.2784(4) 0.67673(13) 0.0433(13) Uani 1 1 d . . .
C1L C 0.40428(14) 0.3805(5) 0.58532(17) 0.0423(16) Uani 1 1 d . B .
C2L C 0.39261(15) 0.3754(5) 0.61083(17) 0.0435(17) Uani 1 1 d . . .
C3L C 0.40575(16) 0.4261(5) 0.64188(18) 0.0549(19) Uani 1 1 d . B .
H3L H 0.4224 0.4647 0.6473 0.066 Uiso 1 1 calc R . .
C4L C 0.39477(16) 0.4207(5) 0.66478(19) 0.056(2) Uani 1 1 d . . .
H4L H 0.4042 0.4547 0.6858 0.067 Uiso 1 1 calc R B .
C5L C 0.37001(16) 0.3654(5) 0.65687(18) 0.0489(18) Uani 1 1 d . B .
C6L C 0.35649(16) 0.3131(5) 0.62569(18) 0.0547(19) Uani 1 1 d . . .
H6L H 0.3397 0.2749 0.6202 0.066 Uiso 1 1 calc R B .
C7L C 0.36792(16) 0.3179(5) 0.6033(2) 0.059(2) Uani 1 1 d . B .
H7L H 0.3591 0.2821 0.5827 0.071 Uiso 1 1 calc R . .
C8L C 0.35751(15) 0.3583(5) 0.68144(17) 0.0476(17) Uani 1 1 d . B .
C9L C 0.60533(16) 0.3198(5) 0.71382(17) 0.0448(17) Uani 1 1 d . D .
C10L C 0.57436(15) 0.3184(4) 0.68276(17) 0.0423(16) Uani 1 1 d . . .
C11L C 0.55123(17) 0.2605(5) 0.68039(18) 0.0517(18) Uani 1 1 d . D .
H11L H 0.5556 0.2187 0.6987 0.062 Uiso 1 1 calc R . .
C12L C 0.52216(15) 0.2642(5) 0.65155(17) 0.0471(17) Uani 1 1 d . . .
H12L H 0.5071 0.2246 0.6506 0.056 Uiso 1 1 calc R D .
C13L C 0.51447(14) 0.3259(4) 0.62336(17) 0.0405(16) Uani 1 1 d . D .
C14L C 0.53803(16) 0.3840(4) 0.62649(18) 0.0474(17) Uani 1 1 d . . .
H14L H 0.5339 0.4264 0.6084 0.057 Uiso 1 1 calc R D .
C15L C 0.56677(16) 0.3804(5) 0.65519(19) 0.0519(18) Uani 1 1 d . D .
H15L H 0.5818 0.4206 0.6564 0.062 Uiso 1 1 calc R . .
C16L C 0.48376(16) 0.3377(5) 0.59293(17) 0.0451(17) Uani 1 1 d . . .
C11 C 0.41397(13) 0.5438(4) 0.59041(17) 0.0574(19) Uiso 0.502(6) 1 d PGDU B 1
C12 C 0.43867(12) 0.6036(5) 0.6068(3) 0.074(3) Uiso 0.502(6) 1 d PGDU B 1
H12 H 0.4585 0.5816 0.6146 0.089 Uiso 0.502(6) 1 calc PR B 1
C13 C 0.4340(2) 0.6958(5) 0.6115(3) 0.062(3) Uiso 0.502(6) 1 d PGDU B 1
H13 H 0.4507 0.7363 0.6226 0.074 Uiso 0.502(6) 1 calc PR B 1
C14 C 0.4047(3) 0.7283(4) 0.5999(2) 0.067(3) Uiso 0.502(6) 1 d PGDU B 1
C15 C 0.38002(19) 0.6685(6) 0.5836(3) 0.082(4) Uiso 0.502(6) 1 d PGDU B 1
H15 H 0.3602 0.6905 0.5757 0.099 Uiso 0.502(6) 1 calc PR B 1
C16 C 0.38464(12) 0.5762(6) 0.5788(3) 0.077(3) Uiso 0.502(6) 1 d PGDU B 1
H16 H 0.3679 0.5358 0.5677 0.093 Uiso 0.502(6) 1 calc PR B 1
C17 C 0.4038(3) 0.8306(5) 0.6074(3) 0.139(7) Uiso 0.502(6) 1 d PD B 1
F1 F 0.3946(3) 0.8772(10) 0.5781(3) 0.151(4) Uiso 0.502(6) 1 d PD B 1
F2 F 0.4295(3) 0.8719(10) 0.6316(3) 0.134(3) Uiso 0.502(6) 1 d PD B 1
F3 F 0.3836(3) 0.8453(9) 0.6177(4) 0.136(3) Uiso 0.502(6) 1 d PD B 1
C11C C 0.41397(13) 0.5438(4) 0.59041(17) 0.0574(19) Uiso 0.498(6) 1 d PD B 2
C12C C 0.4426(2) 0.5863(9) 0.6111(4) 0.074(3) Uiso 0.498(6) 1 d PD B 2
H12C H 0.4602 0.5547 0.6148 0.089 Uiso 0.498(6) 1 calc PR B 2
C13C C 0.4459(3) 0.6741(8) 0.6263(4) 0.062(3) Uiso 0.498(6) 1 d PD B 2
H13C H 0.4653 0.6989 0.6414 0.074 Uiso 0.498(6) 1 calc PR B 2
C14C C 0.4195(3) 0.7235(7) 0.6186(3) 0.067(3) Uiso 0.498(6) 1 d PD B 2
C15C C 0.3915(3) 0.6794(9) 0.6001(4) 0.082(4) Uiso 0.498(6) 1 d PD B 2
H15B H 0.3737 0.7113 0.5957 0.099 Uiso 0.498(6) 1 calc PR B 2
C16C C 0.3889(2) 0.5890(9) 0.5879(5) 0.077(3) Uiso 0.498(6) 1 d PD B 2
H16B H 0.3700 0.5585 0.5780 0.093 Uiso 0.498(6) 1 calc PR B 2
C17C C 0.4193(3) 0.8236(8) 0.6291(4) 0.139(7) Uiso 0.498(6) 1 d PD B 2
F1B F 0.4094(3) 0.8849(11) 0.6028(4) 0.151(4) Uiso 0.498(6) 1 d PD B 2
F2B F 0.4473(3) 0.8527(10) 0.6529(3) 0.134(3) Uiso 0.498(6) 1 d PD B 2
F3B F 0.4023(3) 0.8366(9) 0.6438(4) 0.136(3) Uiso 0.498(6) 1 d PD B 2
C21 C 0.35312(15) 0.5251(5) 0.68768(18) 0.0469(17) Uani 0.202(10) 1 d PG C 1
C22 C 0.3379(11) 0.546(2) 0.6520(3) 0.063(3) Uani 0.202(10) 1 d PG C 1
H22 H 0.3322 0.4981 0.6353 0.076 Uiso 0.202(10) 1 calc PR C 1
C23 C 0.3311(14) 0.637(3) 0.6409(11) 0.072(3) Uani 0.202(10) 1 d PGD C 1
H23 H 0.3209 0.6510 0.6168 0.086 Uiso 0.202(10) 1 calc PR C 1
C24 C 0.3395(9) 0.7076(15) 0.6655(18) 0.069(4) Uani 0.202(10) 1 d PGD C 1
C25 C 0.3547(10) 0.6869(11) 0.7012(16) 0.067(3) Uani 0.202(10) 1 d PGD C 1
H25 H 0.3604 0.7346 0.7179 0.081 Uiso 0.202(10) 1 calc PR C 1
C26 C 0.3615(10) 0.5956(18) 0.7123(7) 0.060(3) Uani 0.202(10) 1 d PG C 1
H26 H 0.3718 0.5816 0.7364 0.072 Uiso 0.202(10) 1 calc PR C 1
C27 C 0.3360(8) 0.8108(14) 0.6630(11) 0.110(4) Uani 0.202(10) 1 d PD C 1
F4 F 0.3077(7) 0.831(3) 0.6379(12) 0.242(10) Uani 0.202(10) 1 d PD C 1
F5 F 0.3417(11) 0.867(3) 0.6895(10) 0.124(3) Uani 0.202(10) 1 d PD C 1
F6 F 0.3538(9) 0.840(3) 0.6507(14) 0.171(6) Uani 0.202(10) 1 d PD C 1
C21C C 0.35312(15) 0.5251(5) 0.68768(18) 0.0469(17) Uani 0.798(10) 1 d P C 2
C22C C 0.3352(3) 0.5587(9) 0.6540(3) 0.063(3) Uani 0.798(10) 1 d P C 2
H22E H 0.3243 0.5175 0.6352 0.076 Uiso 0.798(10) 1 calc PR C 2
C23C C 0.3332(4) 0.6532(8) 0.6477(3) 0.072(3) Uani 0.798(10) 1 d PD C 2
H23E H 0.3216 0.6751 0.6245 0.086 Uiso 0.798(10) 1 calc PR C 2
C24C C 0.3477(2) 0.7143(7) 0.6743(4) 0.069(4) Uani 0.798(10) 1 d PD C 2
C25C C 0.3667(3) 0.6815(7) 0.7082(4) 0.067(3) Uani 0.798(10) 1 d PD C 2
H25C H 0.3776 0.7241 0.7264 0.081 Uiso 0.798(10) 1 calc PR C 2
C26C C 0.3701(3) 0.5883(8) 0.7159(3) 0.060(3) Uani 0.798(10) 1 d P C 2
H26C H 0.3830 0.5671 0.7390 0.072 Uiso 0.798(10) 1 calc PR C 2
C27C C 0.3429(3) 0.8162(8) 0.6666(3) 0.110(4) Uani 0.798(10) 1 d PD C 2
F4B F 0.3249(3) 0.8511(8) 0.6776(5) 0.242(10) Uani 0.798(10) 1 d PD C 2
F5B F 0.36854(18) 0.8643(5) 0.6830(2) 0.124(3) Uani 0.798(10) 1 d PD C 2
F6B F 0.3301(3) 0.8374(6) 0.6329(2) 0.171(6) Uani 0.798(10) 1 d PD C 2
C31 C 0.61226(15) 0.1547(4) 0.72092(14) 0.0468(17) Uani 0.337(8) 1 d PGD D 1
C32 C 0.6102(9) 0.092(2) 0.7436(9) 0.052(2) Uani 0.337(8) 1 d PGD D 1
H32 H 0.6104 0.1133 0.7640 0.063 Uiso 0.337(8) 1 calc PR D 1
C33 C 0.6077(10) -0.0019(19) 0.7362(18) 0.061(2) Uani 0.337(8) 1 d PGD D 1
H33 H 0.6063 -0.0443 0.7515 0.073 Uiso 0.337(8) 1 calc PR D 1
C34 C 0.6073(3) -0.0333(12) 0.706(2) 0.063(2) Uani 0.337(8) 1 d PGD D 1
C35 C 0.6094(9) 0.029(4) 0.6833(14) 0.051(4) Uani 0.337(8) 1 d PGD D 1
H35 H 0.6091 0.0081 0.6630 0.061 Uiso 0.337(8) 1 calc PR D 1
C36 C 0.6119(9) 0.123(3) 0.6908(6) 0.055(3) Uani 0.337(8) 1 d PGD D 1
H36 H 0.6133 0.1656 0.6754 0.066 Uiso 0.337(8) 1 calc PR D 1
C37 C 0.6046(5) -0.1331(9) 0.6993(6) 0.099(4) Uani 0.337(8) 1 d PD D 1
F7 F 0.6283(6) -0.1786(12) 0.7241(4) 0.141(5) Uani 0.337(8) 1 d PD D 1
F8 F 0.6020(8) -0.1617(16) 0.6693(4) 0.122(4) Uani 0.337(8) 1 d PD D 1
F9 F 0.5804(6) -0.166(2) 0.6996(13) 0.209(10) Uani 0.337(8) 1 d PD D 1
C31B C 0.61226(15) 0.1547(4) 0.72092(14) 0.0468(17) Uani 0.663(8) 1 d PD D 2
C32B C 0.6126(5) 0.0904(13) 0.7451(5) 0.052(2) Uani 0.663(8) 1 d PD D 2
H32B H 0.6165 0.1095 0.7674 0.063 Uiso 0.663(8) 1 calc PR D 2
C33B C 0.6072(5) -0.0022(11) 0.7352(9) 0.061(2) Uani 0.663(8) 1 d PD D 2
H33B H 0.6069 -0.0454 0.7511 0.073 Uiso 0.663(8) 1 calc PR D 2
C34B C 0.60203(19) -0.0321(8) 0.7029(10) 0.063(2) Uani 0.663(8) 1 d PD D 2
C35B C 0.6002(4) 0.0323(18) 0.6783(7) 0.051(4) Uani 0.663(8) 1 d PD D 2
H35B H 0.5952 0.0132 0.6555 0.061 Uiso 0.663(8) 1 calc PR D 2
C36B C 0.6059(5) 0.1247(16) 0.6877(3) 0.055(3) Uani 0.663(8) 1 d PD D 2
H36B H 0.6055 0.1678 0.6714 0.066 Uiso 0.663(8) 1 calc PR D 2
C37B C 0.5983(3) -0.1301(8) 0.6923(3) 0.099(4) Uani 0.663(8) 1 d PD D 2
F7B F 0.5959(4) -0.1886(6) 0.7141(2) 0.141(5) Uani 0.663(8) 1 d PD D 2
F8B F 0.5740(3) -0.1477(6) 0.6610(2) 0.122(4) Uani 0.663(8) 1 d PD D 2
F9B F 0.6217(3) -0.1621(8) 0.6896(7) 0.209(10) Uani 0.663(8) 1 d PD D 2
C41 C 0.47205(16) 0.1761(5) 0.58176(16) 0.0467(17) Uani 1 1 d . . .
C42 C 0.49691(17) 0.1392(5) 0.57997(18) 0.055(2) Uani 1 1 d . D .
H42 H 0.5093 0.1787 0.5754 0.067 Uiso 1 1 calc R . .
C43 C 0.50341(19) 0.0469(5) 0.5847(2) 0.064(2) Uani 1 1 d . . .
H43 H 0.5202 0.0238 0.5836 0.077 Uiso 1 1 calc R D .
C44 C 0.4853(2) -0.0129(5) 0.5911(2) 0.068(2) Uani 1 1 d . A .
C45 C 0.4610(2) 0.0223(5) 0.5928(2) 0.075(2) Uani 1 1 d . . .
H45 H 0.4485 -0.0175 0.5971 0.090 Uiso 1 1 calc R D .
C46 C 0.45455(18) 0.1158(5) 0.5883(2) 0.061(2) Uani 1 1 d . D .
H46 H 0.4378 0.1386 0.5897 0.073 Uiso 1 1 calc R . .
C47 C 0.4912(2) -0.1143(6) 0.5956(2) 0.103(4) Uani 1 1 d D . .
C110 C 0.36514(18) 0.4237(8) 0.4851(2) 0.073(3) Uani 1 1 d . B .
H110 H 0.3452 0.4399 0.4680 0.087 Uiso 1 1 calc R . .
C111 C 0.3758(3) 0.5798(7) 0.4902(5) 0.065(4) Uani 0.543(7) 1 d PGD B 1
C112 C 0.3977(3) 0.6479(9) 0.5072(6) 0.101(5) Uani 0.543(7) 1 d PGD B 1
H112 H 0.4176 0.6314 0.5243 0.121 Uiso 0.543(7) 1 calc PR B 1
C113 C 0.3901(3) 0.7403(8) 0.4988(5) 0.107(4) Uani 0.543(7) 1 d PGD B 1
H113 H 0.4050 0.7863 0.5103 0.129 Uiso 0.543(7) 1 calc PR B 1
C114 C 0.3606(3) 0.7647(7) 0.4735(4) 0.102(7) Uani 0.543(7) 1 d PGD B 1
C115 C 0.3387(2) 0.6966(9) 0.4565(4) 0.119(7) Uani 0.543(7) 1 d PGD B 1
H115 H 0.3188 0.7131 0.4393 0.143 Uiso 0.543(7) 1 calc PR B 1
C116 C 0.3463(3) 0.6042(8) 0.4648(4) 0.093(5) Uani 0.543(7) 1 d PGD B 1
H116 H 0.3315 0.5582 0.4533 0.112 Uiso 0.543(7) 1 calc PR B 1
O11 O 0.3501(3) 0.8543(8) 0.4645(5) 0.141(6) Uani 0.543(7) 1 d PD B 1
C117 C 0.3721(4) 0.9257(10) 0.4813(7) 0.149(15) Uani 0.543(7) 1 d PD B 1
H11A H 0.3620 0.9854 0.4746 0.224 Uiso 0.543(7) 1 calc PR B 1
H11B H 0.3873 0.9220 0.4741 0.224 Uiso 0.543(7) 1 calc PR B 1
H11C H 0.3819 0.9185 0.5066 0.224 Uiso 0.543(7) 1 calc PR B 1
C11B C 0.3793(3) 0.5955(8) 0.4978(7) 0.065(4) Uani 0.457(7) 1 d PD B 2
C12B C 0.4019(3) 0.6601(10) 0.5043(10) 0.101(5) Uani 0.457(7) 1 d PD B 2
H12B H 0.4209 0.6406 0.5079 0.121 Uiso 0.457(7) 1 calc PR B 2
C13B C 0.3962(3) 0.7536(9) 0.5056(9) 0.107(4) Uani 0.457(7) 1 d PD B 2
H13B H 0.4117 0.7971 0.5109 0.129 Uiso 0.457(7) 1 calc PR B 2
C14B C 0.3677(3) 0.7828(7) 0.4989(6) 0.102(7) Uani 0.457(7) 1 d PD B 2
C15B C 0.3449(3) 0.7183(9) 0.4912(6) 0.119(7) Uani 0.457(7) 1 d PD B 2
H15E H 0.3251 0.7382 0.4849 0.143 Uiso 0.457(7) 1 calc PR B 2
C16B C 0.3513(3) 0.6245(8) 0.4927(6) 0.093(5) Uani 0.457(7) 1 d PD B 2
H16E H 0.3367 0.5808 0.4904 0.112 Uiso 0.457(7) 1 calc PR B 2
O11B O 0.3591(4) 0.8739(8) 0.4979(6) 0.141(6) Uani 0.457(7) 1 d PD B 2
C17B C 0.3813(5) 0.9419(11) 0.5032(11) 0.149(15) Uani 0.457(7) 1 d PD B 2
H17A H 0.3726 1.0030 0.5006 0.224 Uiso 0.457(7) 1 calc PR B 2
H17B H 0.3877 0.9336 0.4860 0.224 Uiso 0.457(7) 1 calc PR B 2
H17C H 0.3988 0.9354 0.5267 0.224 Uiso 0.457(7) 1 calc PR B 2
C130 C 0.44480(14) 0.3683(5) 0.48863(17) 0.0463(17) Uani 1 1 d . B .
H130 H 0.4524 0.3655 0.4730 0.056 Uiso 1 1 calc R . .
C131 C 0.46012(14) 0.5265(5) 0.49974(17) 0.0433(16) Uani 1 1 d . B .
C132 C 0.45494(18) 0.5525(5) 0.46682(19) 0.064(2) Uani 1 1 d . . .
H132 H 0.4445 0.5123 0.4476 0.077 Uiso 1 1 calc R B .
C133 C 0.4651(2) 0.6371(6) 0.4620(2) 0.073(2) Uani 1 1 d . B .
H133 H 0.4617 0.6536 0.4397 0.088 Uiso 1 1 calc R . .
C134 C 0.48003(17) 0.6972(5) 0.4898(2) 0.0558(19) Uani 1 1 d . . .
C135 C 0.48634(16) 0.6721(5) 0.52297(19) 0.0541(19) Uani 1 1 d . B .
H135 H 0.4969 0.7124 0.5421 0.065 Uiso 1 1 calc R . .
C136 C 0.47686(16) 0.5864(5) 0.52770(19) 0.0541(19) Uani 1 1 d . . .
H136 H 0.4819 0.5681 0.5505 0.065 Uiso 1 1 calc R B .
O13 O 0.48786(13) 0.7817(4) 0.48112(14) 0.0741(16) Uani 1 1 d . B .
C137 C 0.49774(19) 0.8523(6) 0.5071(2) 0.072(2) Uani 1 1 d . . .
H13A H 0.5028 0.9074 0.4985 0.108 Uiso 1 1 calc R B .
H13E H 0.5156 0.8313 0.5285 0.108 Uiso 1 1 calc R . .
H13D H 0.4816 0.8663 0.5121 0.108 Uiso 1 1 calc R . .
C141 C 0.42754(15) 0.2146(5) 0.47281(17) 0.0486(18) Uani 1 1 d . B .
C142 C 0.43069(18) 0.1254(6) 0.48600(19) 0.065(2) Uani 1 1 d . . .
H142 H 0.4352 0.1179 0.5094 0.078 Uiso 1 1 calc R B .
C143 C 0.42740(16) 0.0460(6) 0.46605(19) 0.061(2) Uani 1 1 d . B .
H143 H 0.4293 -0.0133 0.4757 0.073 Uiso 1 1 calc R . .
C144 C 0.42130(17) 0.0572(6) 0.43180(19) 0.064(2) Uani 1 1 d . . .
C145 C 0.41726(17) 0.1445(6) 0.41735(19) 0.063(2) Uani 1 1 d . B .
H145 H 0.4121 0.1515 0.3937 0.075 Uiso 1 1 calc R . .
C146 C 0.42080(16) 0.2215(5) 0.43765(18) 0.058(2) Uani 1 1 d . . .
H146 H 0.4186 0.2804 0.4277 0.070 Uiso 1 1 calc R B .
O14 O 0.41904(13) -0.0157(4) 0.41035(14) 0.0852(17) Uani 1 1 d . B .
C147 C 0.4202(3) -0.1076(6) 0.4226(2) 0.109(4) Uani 1 1 d . . .
H14A H 0.4176 -0.1511 0.4045 0.164 Uiso 1 1 calc R B .
H14B H 0.4041 -0.1162 0.4281 0.164 Uiso 1 1 calc R . .
H14C H 0.4398 -0.1180 0.4436 0.164 Uiso 1 1 calc R . .
C210 C 0.31447(14) 0.3081(5) 0.77535(17) 0.0446(17) Uani 1 1 d . C .
H210 H 0.3088 0.2981 0.7925 0.054 Uiso 1 1 calc R . .
C211 C 0.32105(15) 0.4694(5) 0.79037(16) 0.0452(17) Uani 1 1 d . C .
C212 C 0.34293(15) 0.5362(5) 0.80148(16) 0.0477(18) Uani 1 1 d . . .
H212 H 0.3595 0.5281 0.7977 0.057 Uiso 1 1 calc R C .
C213 C 0.34146(15) 0.6165(5) 0.81834(19) 0.0521(18) Uani 1 1 d . C .
H213 H 0.3567 0.6618 0.8252 0.063 Uiso 1 1 calc R . .
C214 C 0.31854(16) 0.6293(5) 0.82478(18) 0.0542(19) Uani 1 1 d . . .
C215 C 0.29573(16) 0.5620(5) 0.81352(19) 0.058(2) Uani 1 1 d . C .
H215 H 0.2794 0.5702 0.8177 0.070 Uiso 1 1 calc R . .
C216 C 0.29689(15) 0.4839(5) 0.79628(18) 0.0503(18) Uani 1 1 d . . .
H216 H 0.2812 0.4400 0.7884 0.060 Uiso 1 1 calc R C .
O21 O 0.31526(12) 0.7043(4) 0.84214(14) 0.0716(15) Uani 1 1 d . C .
C217 C 0.3382(2) 0.7727(6) 0.8538(3) 0.095(3) Uani 1 1 d . . .
H21A H 0.3335 0.8218 0.8654 0.143 Uiso 1 1 calc R C .
H21B H 0.3390 0.7977 0.8338 0.143 Uiso 1 1 calc R . .
H21C H 0.3577 0.7455 0.8703 0.143 Uiso 1 1 calc R . .
C221 C 0.30459(14) 0.1494(4) 0.76042(15) 0.0404(16) Uani 1 1 d . C .
C222 C 0.28353(16) 0.1365(5) 0.77106(18) 0.0538(19) Uani 1 1 d . . .
H222 H 0.2747 0.1881 0.7756 0.065 Uiso 1 1 calc R C .
C223 C 0.27506(17) 0.0469(5) 0.77522(19) 0.062(2) Uani 1 1 d . C .
H223 H 0.2616 0.0393 0.7839 0.074 Uiso 1 1 calc R . .
C224 C 0.28592(15) -0.0280(5) 0.76697(18) 0.0509(18) Uani 1 1 d . . .
C225 C 0.30603(16) -0.0166(5) 0.7555(2) 0.061(2) Uani 1 1 d . C .
H225 H 0.3140 -0.0687 0.7500 0.073 Uiso 1 1 calc R . .
C226 C 0.31499(17) 0.0711(5) 0.7516(2) 0.062(2) Uani 1 1 d . . .
H226 H 0.3284 0.0776 0.7428 0.074 Uiso 1 1 calc R C .
O22 O 0.27833(12) -0.1186(4) 0.77016(14) 0.0701(15) Uani 1 1 d . C .
C227 C 0.26252(18) -0.1329(6) 0.7890(2) 0.075(2) Uani 1 1 d . . .
H22A H 0.2583 -0.1982 0.7891 0.113 Uiso 1 1 calc R C .
H22B H 0.2435 -0.0988 0.7778 0.113 Uiso 1 1 calc R . .
H22C H 0.2750 -0.1114 0.8130 0.113 Uiso 1 1 calc R . .
C230 C 0.27681(16) 0.3615(5) 0.66865(18) 0.0493(18) Uani 1 1 d . C .
H230 H 0.2578 0.3706 0.6483 0.059 Uiso 1 1 calc R . .
C231 C 0.27920(16) 0.5253(5) 0.67916(19) 0.0506(18) Uani 1 1 d . C .
C232 C 0.2592(2) 0.5519(6) 0.6439(2) 0.092(3) Uani 1 1 d . . .
H232 H 0.2532 0.5081 0.6258 0.110 Uiso 1 1 calc R C .
C233 C 0.2486(2) 0.6378(8) 0.6359(3) 0.118(4) Uani 1 1 d . C .
H233 H 0.2352 0.6533 0.6123 0.141 Uiso 1 1 calc R . .
C234 C 0.2571(2) 0.7069(6) 0.6623(3) 0.087(3) Uani 1 1 d D . .
C235 C 0.2766(2) 0.6813(5) 0.6961(3) 0.072(2) Uani 1 1 d . C .
H235 H 0.2828 0.7254 0.7141 0.087 Uiso 1 1 calc R . .
C236 C 0.28764(18) 0.5920(5) 0.7046(2) 0.063(2) Uani 1 1 d . . .
H236 H 0.3011 0.5767 0.7282 0.076 Uiso 1 1 calc R C .
O23 O 0.24377(18) 0.7921(5) 0.6499(2) 0.130(3) Uani 1 1 d D C .
C237 C 0.2535(3) 0.8614(7) 0.6755(3) 0.132(5) Uani 1 1 d D . .
H23A H 0.2430 0.9187 0.6646 0.199 Uiso 1 1 calc R C .
H23B H 0.2753 0.8701 0.6860 0.199 Uiso 1 1 calc R . .
H23C H 0.2488 0.8435 0.6935 0.199 Uiso 1 1 calc R . .
C241 C 0.27202(17) 0.2025(5) 0.65369(18) 0.0532(18) Uani 1 1 d . C .
C242 C 0.24105(18) 0.1891(5) 0.63997(19) 0.060(2) Uani 1 1 d . . .
H242 H 0.2301 0.2310 0.6457 0.072 Uiso 1 1 calc R C .
C243 C 0.2262(2) 0.1169(6) 0.6185(2) 0.074(2) Uani 1 1 d . C .
H243 H 0.2050 0.1108 0.6089 0.089 Uiso 1 1 calc R . .
C244 C 0.2422(3) 0.0512(6) 0.6104(2) 0.083(3) Uani 1 1 d . . .
C245 C 0.2730(2) 0.0618(6) 0.6250(2) 0.084(3) Uani 1 1 d . C .
H245 H 0.2843 0.0184 0.6204 0.101 Uiso 1 1 calc R . .
C246 C 0.2877(2) 0.1374(5) 0.6471(2) 0.071(2) Uani 1 1 d . . .
H246 H 0.3090 0.1432 0.6575 0.085 Uiso 1 1 calc R C .
O24 O 0.22470(17) -0.0197(5) 0.58813(17) 0.112(2) Uani 1 1 d . C .
C247 C 0.2418(3) -0.0916(8) 0.5820(3) 0.154(5) Uani 1 1 d . . .
H24A H 0.2279 -0.1384 0.5666 0.230 Uiso 1 1 calc R C .
H24B H 0.2564 -0.1195 0.6043 0.230 Uiso 1 1 calc R . .
H24C H 0.2526 -0.0644 0.5712 0.230 Uiso 1 1 calc R . .
C121 C 0.35319(18) 0.2526(5) 0.4774(2) 0.038(3) Uani 0.550(4) 1 d PGD B 1
C122 C 0.3369(2) 0.2385(6) 0.4413(2) 0.066(4) Uani 0.550(4) 1 d PG B 1
H122 H 0.3395 0.2789 0.4262 0.079 Uiso 0.550(4) 1 calc PR B 1
C123 C 0.3168(2) 0.1646(7) 0.42740(17) 0.065(4) Uani 0.550(4) 1 d PG B 1
H123 H 0.3058 0.1550 0.4030 0.078 Uiso 0.550(4) 1 calc PR B 1
C124 C 0.31299(19) 0.1048(6) 0.4497(2) 0.069(3) Uani 0.550(4) 1 d PGD B 1
C125 C 0.3293(2) 0.1190(6) 0.4858(2) 0.077(3) Uani 0.550(4) 1 d PG B 1
H125 H 0.3267 0.0786 0.5009 0.092 Uiso 0.550(4) 1 calc PR B 1
C126 C 0.3494(2) 0.1929(6) 0.49971(17) 0.069(3) Uani 0.550(4) 1 d PG B 1
H126 H 0.3604 0.2024 0.5242 0.083 Uiso 0.550(4) 1 calc PR B 1
O12 O 0.2922(2) 0.0299(8) 0.4325(3) 0.093(3) Uani 0.550(4) 1 d PD B 1
C127 C 0.2877(4) -0.0335(13) 0.4545(5) 0.115(5) Uani 0.550(4) 1 d PD B 1
H12A H 0.2727 -0.0793 0.4400 0.173 Uiso 0.550(4) 1 calc PR B 1
H12E H 0.2806 -0.0002 0.4682 0.173 Uiso 0.550(4) 1 calc PR B 1
H12D H 0.3068 -0.0641 0.4702 0.173 Uiso 0.550(4) 1 calc PR B 1
C21B C 0.34339(17) 0.2878(7) 0.4756(3) 0.038(3) Uani 0.450(4) 1 d PGD B 2
C22B C 0.3430(2) 0.2116(8) 0.4562(3) 0.066(4) Uani 0.450(4) 1 d PG B 2
H22D H 0.3602 0.1979 0.4541 0.079 Uiso 0.450(4) 1 calc PR B 2
C23B C 0.3174(3) 0.1556(7) 0.4398(3) 0.065(4) Uani 0.450(4) 1 d PG B 2
H23D H 0.3171 0.1040 0.4267 0.078 Uiso 0.450(4) 1 calc PR B 2
C24B C 0.2920(2) 0.1758(7) 0.4429(3) 0.069(3) Uani 0.450(4) 1 d PGD B 2
C25B C 0.29234(18) 0.2521(8) 0.4624(3) 0.077(3) Uani 0.450(4) 1 d PG B 2
H25B H 0.2752 0.2658 0.4645 0.092 Uiso 0.450(4) 1 calc PR B 2
C26B C 0.3180(2) 0.3081(6) 0.4787(3) 0.069(3) Uani 0.450(4) 1 d PG B 2
H26B H 0.3183 0.3596 0.4918 0.083 Uiso 0.450(4) 1 calc PR B 2
O12B O 0.2697(3) 0.1099(10) 0.4259(3) 0.093(3) Uani 0.450(4) 1 d PD B 2
C27B C 0.2425(4) 0.1465(16) 0.4207(7) 0.115(5) Uani 0.450(4) 1 d PD B 2
H27A H 0.2275 0.0975 0.4141 0.173 Uiso 0.450(4) 1 calc PR B 2
H27B H 0.2351 0.1923 0.4021 0.173 Uiso 0.450(4) 1 calc PR B 2
H27C H 0.2458 0.1753 0.4423 0.173 Uiso 0.450(4) 1 calc PR B 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 2.0948(11) . y
Mo1 N13 2.115(5) . y
Mo1 O4 2.120(4) . y
Mo1 N11 2.147(6) . y
Mo1 N1 2.163(5) . y
Mo2 O1 2.119(4) . y
Mo2 N12 2.148(6) . y
Mo2 N14 2.152(5) . y
Mo2 N4 2.180(5) . y
Mo3 Mo4 2.0911(11) . y
Mo3 O3 2.121(4) 2_656 y
Mo3 N21 2.123(5) . y
Mo3 N23 2.142(5) . y
Mo3 N2 2.160(5) . y
Mo4 O2 2.125(4) . y
Mo4 N24 2.138(6) . y
Mo4 N22 2.151(5) . y
Mo4 N3 2.165(5) 2_656 y
F10 C47 1.328(8) . ?
F11 C47 1.341(8) . ?
F12 C47 1.329(8) . ?
F10B C47 1.336(10) . ?
F11B C47 1.332(10) . ?
F12B C47 1.336(10) . ?
O1 C1L 1.295(7) . ?
O2 C8L 1.290(8) . ?
O3 C9L 1.308(8) . ?
O3 Mo3 2.121(4) 2_656 ?
O4 C16L 1.303(7) . ?
N1 C1L 1.301(8) . ?
N1 C11 1.391(7) . ?
N2 C8L 1.322(8) . ?
N2 C21 1.431(8) . ?
N3 C9L 1.341(8) . ?
N3 C31 1.439(7) . ?
N3 Mo4 2.165(5) 2_656 ?
N4 C16L 1.346(8) . ?
N4 C41 1.421(8) . ?
N11 C110 1.337(10) . ?
N11 C111 1.380(11) . ?
N11 C11B 1.542(12) . ?
N12 C110 1.316(11) . ?
N12 C21B 1.432(8) . ?
N12 C121 1.468(8) . ?
N13 C130 1.322(8) . ?
N13 C131 1.432(8) . ?
N14 C130 1.326(8) . ?
N14 C141 1.418(8) . ?
N21 C210 1.337(8) . ?
N21 C211 1.430(8) . ?
N22 C210 1.331(8) . ?
N22 C221 1.431(8) . ?
N23 C230 1.345(8) . ?
N23 C231 1.446(8) . ?
N24 C230 1.312(8) . ?
N24 C241 1.446(9) . ?
C1L C2L 1.508(8) . ?
C2L C3L 1.391(9) . ?
C2L C7L 1.398(9) . ?
C3L C4L 1.374(9) . ?
C3L H3L 0.9400 . ?
C4L C5L 1.379(9) . ?
C4L H4L 0.9400 . ?
C5L C6L 1.407(9) . ?
C5L C8L 1.504(9) . ?
C6L C7L 1.370(9) . ?
C6L H6L 0.9400 . ?
C7L H7L 0.9400 . ?
C9L C10L 1.477(9) . ?
C10L C15L 1.397(9) . ?
C10L C11L 1.402(9) . ?
C11L C12L 1.382(9) . ?
C11L H11L 0.9400 . ?
C12L C13L 1.414(9) . ?
C12L H12L 0.9400 . ?
C13L C14L 1.411(9) . ?
C13L C16L 1.468(9) . ?
C14L C15L 1.369(9) . ?
C14L H14L 0.9400 . ?
C15L H15L 0.9400 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9400 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 C17 1.522(5) . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 F1 1.313(9) . ?
C17 F3 1.331(9) . ?
C17 F2 1.342(9) . ?
C12C C13C 1.408(9) . ?
C12C H12C 0.9400 . ?
C13C C14C 1.399(9) . ?
C13C H13C 0.9400 . ?
C14C C15C 1.391(9) . ?
C14C C17C 1.523(5) . ?
C15C C16C 1.395(9) . ?
C15C H15B 0.9400 . ?
C16C H16B 0.9400 . ?
C17C F3B 1.325(9) . ?
C17C F1B 1.339(9) . ?
C17C F2B 1.339(10) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 C24 1.3900 . ?
C23 H23 0.9400 . ?
C24 C25 1.3900 . ?
C24 C27 1.503(15) . ?
C25 C26 1.3900 . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 F4 1.330(10) . ?
C27 F5 1.331(10) . ?
C27 F6 1.331(10) . ?
C22C C23C 1.389(14) . ?
C22C H22E 0.9400 . ?
C23C C24C 1.352(15) . ?
C23C H23E 0.9400 . ?
C24C C25C 1.391(14) . ?
C24C C27C 1.505(13) . ?
C25C C26C 1.382(13) . ?
C25C H25C 0.9400 . ?
C26C H26C 0.9400 . ?
C27C F6B 1.321(9) . ?
C27C F4B 1.325(9) . ?
C27C F5B 1.326(9) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9400 . ?
C33 C34 1.3900 . ?
C33 H33 0.9400 . ?
C34 C35 1.3900 . ?
C34 C37 1.468(13) . ?
C35 C36 1.3900 . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 F8 1.321(10) . ?
C37 F7 1.323(10) . ?
C37 F9 1.325(10) . ?
C32B C33B 1.393(8) . ?
C32B H32B 0.9400 . ?
C33B C34B 1.381(8) . ?
C33B H33B 0.9400 . ?
C34B C35B 1.394(8) . ?
C34B C37B 1.476(12) . ?
C35B C36B 1.387(8) . ?
C35B H35B 0.9400 . ?
C36B H36B 0.9400 . ?
C37B F9B 1.329(9) . ?
C37B F7B 1.331(9) . ?
C37B F8B 1.331(9) . ?
C41 C46 1.373(9) . ?
C41 C42 1.407(9) . ?
C42 C43 1.367(9) . ?
C42 H42 0.9400 . ?
C43 C44 1.390(10) . ?
C43 H43 0.9400 . ?
C44 C45 1.372(11) . ?
C44 C47 1.491(11) . ?
C45 C46 1.384(10) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C110 H110 0.9400 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9400 . ?
C113 C114 1.3900 . ?
C113 H113 0.9400 . ?
C114 O11 1.383(6) . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C115 H115 0.9400 . ?
C116 H116 0.9400 . ?
O11 C117 1.426(6) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C117 H11C 0.9700 . ?
C11B C12B 1.3901(11) . ?
C11B C16B 1.3904(12) . ?
C12B C13B 1.3901(11) . ?
C12B H12B 0.9400 . ?
C13B C14B 1.3901(11) . ?
C13B H13B 0.9400 . ?
C14B O11B 1.383(6) . ?
C14B C15B 1.3902(11) . ?
C15B C16B 1.3904(11) . ?
C15B H15E 0.9400 . ?
C16B H16E 0.9400 . ?
O11B C17B 1.426(6) . ?
C17B H17A 0.9700 . ?
C17B H17B 0.9700 . ?
C17B H17C 0.9700 . ?
C130 H130 0.9400 . ?
C131 C132 1.386(9) . ?
C131 C136 1.392(9) . ?
C132 C133 1.385(10) . ?
C132 H132 0.9400 . ?
C133 C134 1.375(10) . ?
C133 H133 0.9400 . ?
C134 C135 1.376(9) . ?
C134 O13 1.396(8) . ?
C135 C136 1.383(9) . ?
C135 H135 0.9400 . ?
C136 H136 0.9400 . ?
O13 C137 1.424(9) . ?
C137 H13A 0.9700 . ?
C137 H13E 0.9700 . ?
C137 H13D 0.9700 . ?
C141 C142 1.392(10) . ?
C141 C146 1.409(9) . ?
C142 C143 1.404(10) . ?
C142 H142 0.9400 . ?
C143 C144 1.385(10) . ?
C143 H143 0.9400 . ?
C144 O14 1.381(9) . ?
C144 C145 1.383(11) . ?
C145 C146 1.381(10) . ?
C145 H145 0.9400 . ?
C146 H146 0.9400 . ?
O14 C147 1.426(10) . ?
C147 H14A 0.9700 . ?
C147 H14B 0.9700 . ?
C147 H14C 0.9700 . ?
C210 H210 0.9400 . ?
C211 C212 1.364(9) . ?
C211 C216 1.390(9) . ?
C212 C213 1.400(9) . ?
C212 H212 0.9400 . ?
C213 C214 1.340(9) . ?
C213 H213 0.9400 . ?
C214 O21 1.384(8) . ?
C214 C215 1.399(9) . ?
C215 C216 1.378(9) . ?
C215 H215 0.9400 . ?
C216 H216 0.9400 . ?
O21 C217 1.412(9) . ?
C217 H21A 0.9700 . ?
C217 H21B 0.9700 . ?
C217 H21C 0.9700 . ?
C221 C222 1.376(8) . ?
C221 C226 1.385(9) . ?
C222 C223 1.407(9) . ?
C222 H222 0.9400 . ?
C223 C224 1.346(10) . ?
C223 H223 0.9400 . ?
C224 C225 1.356(9) . ?
C224 O22 1.394(8) . ?
C225 C226 1.387(10) . ?
C225 H225 0.9400 . ?
C226 H226 0.9400 . ?
O22 C227 1.428(8) . ?
C227 H22A 0.9700 . ?
C227 H22B 0.9700 . ?
C227 H22C 0.9700 . ?
C230 H230 0.9400 . ?
C231 C236 1.374(10) . ?
C231 C232 1.416(11) . ?
C232 C233 1.329(12) . ?
C232 H232 0.9400 . ?
C233 C234 1.425(13) . ?
C233 H233 0.9400 . ?
C234 C235 1.361(12) . ?
C234 O23 1.381(9) . ?
C235 C236 1.383(10) . ?
C235 H235 0.9400 . ?
C236 H236 0.9400 . ?
O23 C237 1.398(10) . ?
C237 H23A 0.9700 . ?
C237 H23B 0.9700 . ?
C237 H23C 0.9700 . ?
C241 C246 1.354(10) . ?
C241 C242 1.385(10) . ?
C242 C243 1.355(10) . ?
C242 H242 0.9400 . ?
C243 C244 1.407(12) . ?
C243 H243 0.9400 . ?
C244 C245 1.368(12) . ?
C244 O24 1.389(10) . ?
C245 C246 1.403(11) . ?
C245 H245 0.9400 . ?
C246 H246 0.9400 . ?
O24 C247 1.463(13) . ?
C247 H24A 0.9700 . ?
C247 H24B 0.9700 . ?
C247 H24C 0.9700 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9400 . ?
C123 C124 1.3900 . ?
C123 H123 0.9400 . ?
C124 C125 1.3900 . ?
C124 O12 1.435(10) . ?
C125 C126 1.3900 . ?
C125 H125 0.9400 . ?
C126 H126 0.9400 . ?
O12 C127 1.432(9) . ?
C127 H12A 0.9700 . ?
C127 H12E 0.9700 . ?
C127 H12D 0.9700 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22D 0.9400 . ?
C23B C24B 1.3900 . ?
C23B H23D 0.9400 . ?
C24B O12B 1.380(11) . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9400 . ?
C26B H26B 0.9400 . ?
O12B C27B 1.385(9) . ?
C27B H27A 0.9700 . ?
C27B H27B 0.9700 . ?
C27B H27C 0.9700 . ?
