#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300697.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_4300697
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051875n
_journal_year                    2006
_chemical_formula_moiety         'C19 H26 Hg N3 S3, F6 P'
_chemical_formula_sum            'C19 H26 F6 Hg N3 P S3'
_chemical_formula_weight         738.17
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.431(2)
_cell_length_b                   28.455(6)
_cell_length_c                   25.414(5)
_cell_measurement_temperature    193(2)
_cell_volume                     7534(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.952
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4300697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Hg1 Hg 0.07066(9) -0.03662(9) 0.37900(4) 0.0438(3) Uani 1 1 d . . .
Hg2 Hg 0.05481(10) 0.03656(9) 0.21529(4) 0.0434(3) Uani 1 1 d . . .
Hg3 Hg 0.03394(8) -0.04011(9) 0.05030(3) 0.0355(2) Uani 1 1 d . . .
Hg4 Hg 0.03840(9) 0.03659(9) 0.89071(3) 0.0349(2) Uani 1 1 d . . .
Hg5 Hg 1.03194(11) -0.03895(9) 0.72309(4) 0.0537(3) Uani 1 1 d . . .
Hg6 Hg 0.07102(15) 1.04439(9) 0.54833(5) 0.0677(4) Uani 1 1 d . . .
P1 P 0.6288(8) 0.8056(3) 0.8150(3) 0.0551(19) Uani 1 1 d . . .
P2 P 0.6625(8) 0.8039(2) 0.1563(3) 0.0491(18) Uani 1 1 d . . .
P3 P 0.3538(6) 0.6943(3) 1.0087(2) 0.0411(16) Uani 1 1 d . . .
P4 P 0.6178(7) 0.1961(3) 0.6581(3) 0.0490(17) Uani 1 1 d . . .
P5 P 0.6908(7) 0.1883(3) 0.3284(2) 0.0512(18) Uani 1 1 d . . .
P6 P 0.6439(12) 0.8105(4) 0.4935(3) 0.102(4) Uani 1 1 d . . .
S1 S 0.2343(7) -0.0016(3) 0.3329(3) 0.0536(19) Uani 1 1 d . . .
S2 S -0.1020(7) -0.0619(3) 0.4269(3) 0.0581(19) Uani 1 1 d . . .
S3 S 0.1635(7) -0.1269(3) 0.3588(3) 0.0666(8) Uani 1 1 d . . .
S4 S -0.1317(7) 0.0572(3) 0.2555(3) 0.060(2) Uani 1 1 d . . .
S5 S 0.2279(8) 0.0058(2) 0.1704(3) 0.0502(18) Uani 1 1 d . . .
S6 S 0.1499(8) 0.1277(3) 0.2034(3) 0.0666(8) Uani 1 1 d . . .
S7 S 0.2203(6) -0.0103(2) 0.0124(3) 0.0372(14) Uani 1 1 d . . .
S8 S -0.1584(7) -0.0613(2) 0.0887(3) 0.0505(18) Uani 1 1 d . . .
S9 S 0.1310(8) -0.1311(3) 0.0329(3) 0.0666(8) Uani 1 1 d . . .
S10 S -0.1493(7) 0.0562(3) 0.9325(3) 0.0502(17) Uani 1 1 d . . .
S11 S 0.2169(7) 0.0075(2) 0.8468(3) 0.0414(15) Uani 1 1 d . . .
S12 S 0.1229(8) 0.1289(3) 0.8735(3) 0.0666(8) Uani 1 1 d . . .
S13 S 0.8573(7) -0.0597(2) 0.7719(3) 0.0507(17) Uani 1 1 d . . .
S14 S 1.2088(9) -0.0114(3) 0.6805(3) 0.074(3) Uani 1 1 d . . .
S15 S 1.1321(6) -0.1278(3) 0.6999(3) 0.0666(8) Uani 1 1 d D . .
S16 S 0.2450(10) 1.0083(3) 0.5052(4) 0.075(3) Uani 1 1 d . . .
S17 S -0.0956(10) 1.0718(3) 0.5951(3) 0.077(3) Uani 1 1 d . . .
S18 S 0.1657(6) 1.1251(3) 0.4974(3) 0.0666(8) Uani 1 1 d D . .
F1 F 0.7314(15) 0.8131(8) 0.8615(6) 0.080(6) Uani 1 1 d . . .
F2 F 0.7318(19) 0.8211(7) 0.7739(7) 0.078(5) Uani 1 1 d . . .
F3 F 0.5857(19) 0.8611(6) 0.8183(7) 0.070(5) Uani 1 1 d . . .
F4 F 0.5218(16) 0.7982(7) 0.7680(7) 0.070(5) Uani 1 1 d . . .
F5 F 0.5242(18) 0.7909(7) 0.8521(5) 0.073(5) Uani 1 1 d . . .
F6 F 0.678(2) 0.7545(6) 0.8169(7) 0.087(6) Uani 1 1 d . . .
F7 F 0.6159(16) 0.8577(6) 0.1580(6) 0.060(4) Uani 1 1 d . . .
F8 F 0.7648(17) 0.8145(7) 0.1993(6) 0.070(5) Uani 1 1 d . . .
F9 F 0.7610(17) 0.8172(6) 0.1135(7) 0.068(5) Uani 1 1 d . . .
F10 F 0.712(2) 0.7539(5) 0.1561(7) 0.075(6) Uani 1 1 d . . .
F11 F 0.5595(18) 0.7935(6) 0.1103(6) 0.072(5) Uani 1 1 d . . .
F12 F 0.5645(18) 0.7885(7) 0.1950(6) 0.077(5) Uani 1 1 d . . .
F13 F 0.2530(15) 0.6815(6) 0.9599(6) 0.063(5) Uani 1 1 d . . .
F14 F 0.4640(15) 0.7051(6) 0.9630(5) 0.055(4) Uani 1 1 d . . .
F15 F 0.4000(17) 0.6417(6) 1.0052(7) 0.068(5) Uani 1 1 d . . .
F16 F 0.4593(17) 0.7061(8) 1.0543(7) 0.081(6) Uani 1 1 d . . .
F17 F 0.2530(13) 0.6813(7) 1.0501(6) 0.065(5) Uani 1 1 d . . .
F18 F 0.302(3) 0.7494(8) 1.0101(9) 0.108(8) Uani 1 1 d . . .
F19 F 0.519(2) 0.2016(9) 0.6096(8) 0.103(8) Uani 1 1 d . . .
F20 F 0.5137(16) 0.2071(7) 0.7018(6) 0.077(5) Uani 1 1 d . . .
F21 F 0.578(2) 0.1429(7) 0.6635(8) 0.101(7) Uani 1 1 d . . .
F22 F 0.7188(16) 0.1880(9) 0.7085(6) 0.089(7) Uani 1 1 d . . .
F23 F 0.7262(15) 0.1836(9) 0.6177(7) 0.092(7) Uani 1 1 d . . .
F24 F 0.637(4) 0.2523(10) 0.6563(11) 0.181(15) Uani 1 1 d . . .
F25 F 0.6328(16) 0.1364(6) 0.3302(7) 0.068(5) Uani 1 1 d . . .
F26 F 0.5922(16) 0.2016(6) 0.3741(5) 0.060(4) Uani 1 1 d . . .
F27 F 0.8003(13) 0.1736(7) 0.3759(6) 0.071(5) Uani 1 1 d . . .
F28 F 0.744(3) 0.2422(9) 0.3269(9) 0.123(9) Uani 1 1 d . . .
F29 F 0.7876(16) 0.1712(6) 0.2849(6) 0.067(5) Uani 1 1 d . . .
F30 F 0.5841(16) 0.1997(6) 0.2845(6) 0.068(5) Uani 1 1 d . . .
F31 F 0.706(3) 0.7619(6) 0.4920(8) 0.130(11) Uani 1 1 d . . .
F32 F 0.534(2) 0.8007(6) 0.4462(7) 0.083(6) Uani 1 1 d . . .
F33 F 0.748(3) 0.8228(10) 0.4508(8) 0.144(12) Uani 1 1 d . . .
F34 F 0.598(2) 0.8646(8) 0.4934(8) 0.094(7) Uani 1 1 d . . .
F35 F 0.748(2) 0.8222(10) 0.5397(7) 0.123(10) Uani 1 1 d . . .
F36 F 0.552(3) 0.7999(14) 0.5323(10) 0.175(14) Uani 1 1 d . . .
N1 N 0.1842(17) 0.2076(6) 0.3403(7) 0.035(4) Uani 1 1 d . . .
N2 N -0.4113(18) 0.1071(7) 0.4925(6) 0.042(5) Uani 1 1 d . . .
N3 N -0.058(2) -0.1728(9) 0.3229(11) 0.074(3) Uani 1 1 d . . .
N4 N -0.434(2) -0.1130(7) 0.3183(8) 0.048(2) Uani 1 1 d . . .
N5 N 0.173(2) -0.2060(8) 0.1755(8) 0.048(2) Uani 1 1 d . . .
N6 N -0.057(2) 0.1707(9) 0.1513(11) 0.074(3) Uani 1 1 d . . .
N7 N 0.1636(15) 0.1995(6) 0.0134(6) 0.023(3) Uani 1 1 d . . .
N8 N -0.4501(16) 0.1098(7) 0.1566(7) 0.032(4) Uani 1 1 d . . .
N9 N -0.081(3) -0.1716(9) -0.0209(11) 0.074(3) Uani 1 1 d . . .
N10 N -0.461(2) -0.1146(7) 0.9850(8) 0.048(2) Uani 1 1 d . . .
N11 N 0.154(2) -0.2036(8) 0.8408(8) 0.048(2) Uani 1 1 d . . .
N12 N -0.086(2) 0.1682(9) 0.8110(11) 0.074(3) Uani 1 1 d . . .
N13 N 0.5284(16) 0.1094(6) 0.8201(7) 0.036(4) Uani 1 1 d . . .
N14 N 1.1426(18) 0.2023(6) 0.6695(7) 0.030(4) Uani 1 1 d . . .
N15 N 0.929(2) -0.1644(8) 0.6458(8) 0.074(3) Uani 1 1 d D . .
N16 N 0.160(2) 0.8009(8) 0.5093(8) 0.048(2) Uani 1 1 d . . .
N17 N -0.434(2) 0.9087(7) 0.6509(8) 0.048(2) Uani 1 1 d . . .
N18 N -0.034(2) 1.1805(5) 0.5170(10) 0.074(3) Uani 1 1 d D . .
C1 C 0.223(2) 0.0597(8) 0.3404(9) 0.045(6) Uani 1 1 d U . .
C2 C 0.095(3) 0.0771(9) 0.3484(10) 0.056(2) Uani 1 1 d . . .
H2 H 0.0185 0.0587 0.3468 0.067 Uiso 1 1 calc R . .
C3 C 0.101(3) 0.1313(8) 0.3599(10) 0.056(2) Uani 1 1 d . . .
H3 H 0.0344 0.1460 0.3780 0.067 Uiso 1 1 calc R . .
C4 C 0.202(2) 0.1577(7) 0.3444(8) 0.0319(18) Uani 1 1 d U . .
C5 C 0.311(3) 0.1362(9) 0.3278(10) 0.056(2) Uani 1 1 d . . .
H5 H 0.3798 0.1552 0.3165 0.067 Uiso 1 1 calc R . .
C6 C 0.325(3) 0.0885(8) 0.3272(10) 0.056(2) Uani 1 1 d . . .
H6 H 0.4034 0.0748 0.3177 0.067 Uiso 1 1 calc R . .
C7 C 0.094(3) 0.2253(13) 0.3023(13) 0.095(4) Uani 1 1 d . . .
H7A H 0.0655 0.1999 0.2786 0.142 Uiso 1 1 calc R . .
H7B H 0.1344 0.2501 0.2820 0.142 Uiso 1 1 calc R . .
H7C H 0.0207 0.2382 0.3199 0.142 Uiso 1 1 calc R . .
C8 C 0.134(4) 0.2242(13) 0.3925(13) 0.095(4) Uani 1 1 d . . .
H8A H 0.0469 0.2366 0.3866 0.142 Uiso 1 1 calc R . .
H8B H 0.1903 0.2490 0.4074 0.142 Uiso 1 1 calc R . .
H8C H 0.1329 0.1977 0.4172 0.142 Uiso 1 1 calc R . .
C9 C 0.310(3) 0.2355(13) 0.3407(13) 0.095(4) Uani 1 1 d . . .
H9A H 0.3754 0.2194 0.3632 0.142 Uiso 1 1 calc R . .
H9B H 0.2959 0.2671 0.3545 0.142 Uiso 1 1 calc R . .
H9C H 0.3395 0.2377 0.3048 0.142 Uiso 1 1 calc R . .
C10 C -0.192(2) -0.0111(9) 0.4450(8) 0.048(7) Uani 1 1 d . . .
C11 C -0.307(2) -0.0194(9) 0.4689(10) 0.056(2) Uani 1 1 d . . .
H11 H -0.3371 -0.0505 0.4745 0.067 Uiso 1 1 calc R . .
C12 C -0.378(3) 0.0196(8) 0.4844(10) 0.056(2) Uani 1 1 d . . .
H12 H -0.4568 0.0148 0.5009 0.067 Uiso 1 1 calc R . .
C13 C -0.338(2) 0.0627(7) 0.4766(8) 0.0319(18) Uani 1 1 d U . .
C14 C -0.215(3) 0.0756(9) 0.4537(10) 0.056(2) Uani 1 1 d . . .
H14 H -0.1895 0.1073 0.4484 0.067 Uiso 1 1 calc R . .
C15 C -0.137(3) 0.0366(8) 0.4403(10) 0.056(2) Uani 1 1 d . . .
H15 H -0.0526 0.0411 0.4287 0.067 Uiso 1 1 calc R . .
C16 C -0.343(4) 0.1497(12) 0.4931(14) 0.095(4) Uani 1 1 d . . .
H16A H -0.3857 0.1727 0.5149 0.142 Uiso 1 1 calc R . .
H16B H -0.3394 0.1618 0.4571 0.142 Uiso 1 1 calc R . .
H16C H -0.2552 0.1444 0.5077 0.142 Uiso 1 1 calc R . .
C17 C -0.477(4) 0.0963(13) 0.5410(13) 0.095(4) Uani 1 1 d . . .
H17A H -0.4134 0.0931 0.5705 0.142 Uiso 1 1 calc R . .
H17B H -0.5249 0.0668 0.5364 0.142 Uiso 1 1 calc R . .
H17C H -0.5366 0.1218 0.5484 0.142 Uiso 1 1 calc R . .
C18 C -0.526(3) 0.1040(13) 0.4470(13) 0.095(4) Uani 1 1 d . . .
H18A H -0.5873 0.1296 0.4518 0.142 Uiso 1 1 calc R . .
H18B H -0.5703 0.0738 0.4495 0.142 Uiso 1 1 calc R . .
H18C H -0.4900 0.1069 0.4123 0.142 Uiso 1 1 calc R . .
C19 C 0.039(2) -0.1558(8) 0.3323(9) 0.044(6) Uani 1 1 d U . .
C20 C -0.210(3) 0.0058(10) 0.2752(12) 0.060(8) Uani 1 1 d . . .
C21 C -0.322(3) 0.0074(11) 0.3026(13) 0.080(3) Uani 1 1 d . . .
H21 H -0.3514 0.0378 0.3115 0.096 Uiso 1 1 calc R . .
C22 C -0.390(3) -0.0270(10) 0.3174(13) 0.080(3) Uani 1 1 d . . .
H22 H -0.4627 -0.0215 0.3375 0.096 Uiso 1 1 calc R . .
C23 C -0.354(2) -0.0745(7) 0.3033(8) 0.0319(18) Uani 1 1 d . . .
C24 C -0.252(3) -0.0729(11) 0.2736(14) 0.080(3) Uani 1 1 d . . .
H24 H -0.2212 -0.1030 0.2644 0.096 Uiso 1 1 calc R . .
C25 C -0.191(3) -0.0407(11) 0.2558(13) 0.080(3) Uani 1 1 d . . .
H25 H -0.1322 -0.0464 0.2294 0.096 Uiso 1 1 calc R . .
C26 C -0.494(3) -0.1060(9) 0.3722(10) 0.062(3) Uani 1 1 d . . .
H26A H -0.4303 -0.0920 0.3972 0.093 Uiso 1 1 calc R . .
H26B H -0.5211 -0.1365 0.3857 0.093 Uiso 1 1 calc R . .
H26C H -0.5685 -0.0852 0.3680 0.093 Uiso 1 1 calc R . .
C27 C -0.543(3) -0.1207(10) 0.2793(10) 0.062(3) Uani 1 1 d . . .
H27A H -0.5955 -0.0923 0.2765 0.093 Uiso 1 1 calc R . .
H27B H -0.5949 -0.1471 0.2908 0.093 Uiso 1 1 calc R . .
H27C H -0.5092 -0.1279 0.2448 0.093 Uiso 1 1 calc R . .
C28 C -0.355(3) -0.1591(9) 0.3274(10) 0.062(3) Uani 1 1 d . . .
H28A H -0.3244 -0.1702 0.2937 0.093 Uiso 1 1 calc R . .
H28B H -0.4090 -0.1831 0.3425 0.093 Uiso 1 1 calc R . .
H28C H -0.2807 -0.1527 0.3517 0.093 Uiso 1 1 calc R . .
C29 C 0.2156(19) -0.0565(7) 0.1768(7) 0.027(4) Uani 1 1 d U . .
C30 C 0.111(3) -0.0837(8) 0.2012(13) 0.080(3) Uani 1 1 d D . .
H30 H 0.0574 -0.0703 0.2265 0.096 Uiso 1 1 calc R . .
C31 C 0.098(3) -0.1267(8) 0.1854(13) 0.080(3) Uani 1 1 d D . .
H31 H 0.0132 -0.1389 0.1827 0.096 Uiso 1 1 calc R . .
C32 C 0.186(2) -0.1538(7) 0.1734(8) 0.0319(18) Uani 1 1 d . . .
C33 C 0.295(3) -0.1332(11) 0.1560(14) 0.080(3) Uani 1 1 d . . .
H33 H 0.3624 -0.1517 0.1434 0.096 Uiso 1 1 calc R . .
C34 C 0.302(3) -0.0839(11) 0.1571(14) 0.080(3) Uani 1 1 d . . .
H34 H 0.3752 -0.0695 0.1428 0.096 Uiso 1 1 calc R . .
C35 C 0.258(3) -0.2285(10) 0.1360(10) 0.062(3) Uani 1 1 d . . .
H35A H 0.2342 -0.2616 0.1313 0.093 Uiso 1 1 calc R . .
H35B H 0.3479 -0.2263 0.1489 0.093 Uiso 1 1 calc R . .
H35C H 0.2469 -0.2121 0.1021 0.093 Uiso 1 1 calc R . .
C36 C 0.214(3) -0.2264(10) 0.2268(10) 0.062(3) Uani 1 1 d . . .
H36A H 0.1841 -0.2064 0.2551 0.093 Uiso 1 1 calc R . .
H36B H 0.3076 -0.2285 0.2296 0.093 Uiso 1 1 calc R . .
H36C H 0.1767 -0.2579 0.2298 0.093 Uiso 1 1 calc R . .
C37 C 0.036(3) -0.2137(10) 0.1662(10) 0.062(3) Uani 1 1 d . . .
H37A H 0.0083 -0.2003 0.1320 0.093 Uiso 1 1 calc R . .
H37B H -0.0102 -0.1985 0.1941 0.093 Uiso 1 1 calc R . .
H37C H 0.0185 -0.2475 0.1662 0.093 Uiso 1 1 calc R . .
C38 C 0.031(2) 0.1524(8) 0.1745(9) 0.047(6) Uani 1 1 d U . .
C39 C 0.206(2) 0.0517(7) 0.0195(8) 0.043(6) Uani 1 1 d . . .
C40 C 0.2927(19) 0.0786(6) -0.0105(7) 0.026(2) Uani 1 1 d U . .
H40 H 0.3552 0.0631 -0.0301 0.031 Uiso 1 1 calc R . .
C41 C 0.2858(19) 0.1282(6) -0.0108(7) 0.026(2) Uani 1 1 d . . .
H41 H 0.3421 0.1465 -0.0307 0.031 Uiso 1 1 calc R . .
C42 C 0.198(2) 0.1483(7) 0.0178(8) 0.0319(18) Uani 1 1 d . . .
C43 C 0.1089(18) 0.1216(6) 0.0480(7) 0.026(2) Uani 1 1 d U . .
H43 H 0.0403 0.1352 0.0659 0.031 Uiso 1 1 calc R . .
C44 C 0.1351(18) 0.0745(6) 0.0478(7) 0.026(2) Uani 1 1 d U . .
H44 H 0.0928 0.0566 0.0733 0.031 Uiso 1 1 calc R . .
C45 C 0.021(3) 0.2090(10) -0.0016(11) 0.062(7) Uani 1 1 d U . .
H45A H -0.0103 0.2343 0.0207 0.092 Uiso 1 1 calc R . .
H45B H -0.0290 0.1804 0.0038 0.092 Uiso 1 1 calc R . .
H45C H 0.0117 0.2185 -0.0386 0.092 Uiso 1 1 calc R . .
C46 C 0.199(3) 0.2255(9) 0.0650(9) 0.053(6) Uani 1 1 d U . .
H46A H 0.2901 0.2211 0.0743 0.080 Uiso 1 1 calc R . .
H46B H 0.1476 0.2129 0.0931 0.080 Uiso 1 1 calc R . .
H46C H 0.1805 0.2591 0.0605 0.080 Uiso 1 1 calc R . .
C47 C 0.230(3) 0.2243(10) -0.0297(13) 0.083(10) Uani 1 1 d . . .
H47A H 0.3228 0.2236 -0.0220 0.124 Uiso 1 1 calc R . .
H47B H 0.2005 0.2570 -0.0318 0.124 Uiso 1 1 calc R . .
H47C H 0.2095 0.2085 -0.0633 0.124 Uiso 1 1 calc R . .
C48 C -0.2375(19) -0.0096(7) 0.1058(8) 0.028(4) Uani 1 1 d U . .
C49 C -0.2096(19) 0.0343(8) 0.0891(8) 0.041(5) Uani 1 1 d . . .
H49 H -0.1440 0.0385 0.0649 0.049 Uiso 1 1 calc R . .
C50 C -0.277(2) 0.0742(7) 0.1072(8) 0.043(6) Uani 1 1 d . . .
H50 H -0.2539 0.1051 0.0970 0.051 Uiso 1 1 calc R . .
C51 C -0.375(2) 0.0667(8) 0.1397(8) 0.036(5) Uani 1 1 d U . .
C52 C -0.404(2) 0.0238(8) 0.1558(8) 0.039(5) Uani 1 1 d . . .
H52 H -0.4720 0.0194 0.1787 0.047 Uiso 1 1 calc R . .
C53 C -0.330(3) -0.0174(8) 0.1383(11) 0.057(7) Uani 1 1 d . . .
H53 H -0.3479 -0.0483 0.1500 0.069 Uiso 1 1 calc R . .
C54 C -0.493(2) 0.1043(8) 0.2104(8) 0.041(6) Uani 1 1 d . . .
H54A H -0.4197 0.0950 0.2339 0.062 Uiso 1 1 calc R . .
H54B H -0.5595 0.0801 0.2109 0.062 Uiso 1 1 calc R . .
H54C H -0.5274 0.1343 0.2225 0.062 Uiso 1 1 calc R . .
C55 C -0.564(2) 0.1148(8) 0.1174(9) 0.047(6) Uani 1 1 d . . .
H55A H -0.6285 0.1352 0.1323 0.070 Uiso 1 1 calc R . .
H55B H -0.6012 0.0838 0.1098 0.070 Uiso 1 1 calc R . .
H55C H -0.5351 0.1287 0.0847 0.070 Uiso 1 1 calc R . .
C56 C -0.371(2) 0.1526(7) 0.1563(10) 0.050(7) Uani 1 1 d . . .
H56A H -0.4149 0.1782 0.1737 0.075 Uiso 1 1 calc R . .
H56B H -0.3560 0.1616 0.1198 0.075 Uiso 1 1 calc R . .
H56C H -0.2879 0.1466 0.1751 0.075 Uiso 1 1 calc R . .
C57 C 0.0054(19) -0.1547(6) 0.0019(7) 0.025(4) Uani 1 1 d . . .
C58 C -0.236(2) 0.0043(9) 0.9418(8) 0.040(5) Uani 1 1 d . . .
C59 C -0.2068(19) -0.0395(7) 0.9248(8) 0.0388(19) Uani 1 1 d . . .
H59 H -0.1333 -0.0433 0.9046 0.047 Uiso 1 1 calc R . .
C60 C -0.280(2) -0.0792(7) 0.9358(8) 0.0388(19) Uani 1 1 d . . .
H60 H -0.2606 -0.1087 0.9206 0.047 Uiso 1 1 calc R . .
C61 C -0.386(2) -0.0757(7) 0.9703(9) 0.034(5) Uani 1 1 d U . .
C62 C -0.421(2) -0.0292(8) 0.9825(9) 0.0388(19) Uani 1 1 d . . .
H62 H -0.4978 -0.0251 1.0008 0.047 Uiso 1 1 calc R . .
C63 C -0.354(2) 0.0113(8) 0.9701(9) 0.0388(19) Uani 1 1 d . . .
H63 H -0.3824 0.0417 0.9795 0.047 Uiso 1 1 calc R . .
C64 C -0.516(4) -0.1081(10) 1.0374(12) 0.085(11) Uani 1 1 d . . .
H64A H -0.4468 -0.1076 1.0649 0.127 Uiso 1 1 calc R . .
H64B H -0.5747 -0.1342 1.0441 0.127 Uiso 1 1 calc R . .
H64C H -0.5635 -0.0784 1.0378 0.127 Uiso 1 1 calc R . .
C65 C -0.571(3) -0.1189(11) 0.9456(10) 0.058(7) Uani 1 1 d . . .
H65A H -0.6128 -0.0883 0.9407 0.087 Uiso 1 1 calc R . .
H65B H -0.6328 -0.1418 0.9581 0.087 Uiso 1 1 calc R . .
H65C H -0.5395 -0.1296 0.9119 0.087 Uiso 1 1 calc R . .
C66 C -0.389(3) -0.1603(10) 0.9865(12) 0.069(9) Uani 1 1 d U . .
H66A H -0.3658 -0.1687 0.9508 0.104 Uiso 1 1 calc R . .
H66B H -0.4435 -0.1850 1.0004 0.104 Uiso 1 1 calc R . .
H66C H -0.3109 -0.1571 1.0093 0.104 Uiso 1 1 calc R . .
C67 C 0.205(2) -0.0538(7) 0.8512(8) 0.037(5) Uani 1 1 d . . .
C68 C 0.278(2) -0.0800(7) 0.8152(9) 0.0388(19) Uani 1 1 d . . .
H68 H 0.3365 -0.0650 0.7931 0.047 Uiso 1 1 calc R . .
C69 C 0.259(2) -0.1295(7) 0.8137(9) 0.0388(19) Uani 1 1 d . . .
H69 H 0.3066 -0.1477 0.7899 0.047 Uiso 1 1 calc R . .
C70 C 0.181(2) -0.1507(8) 0.8432(8) 0.037(5) Uani 1 1 d U . .
C71 C 0.109(2) -0.1291(7) 0.8750(8) 0.0388(19) Uani 1 1 d . . .
H71 H 0.0476 -0.1462 0.8936 0.047 Uiso 1 1 calc R . .
C72 C 0.121(2) -0.0783(7) 0.8826(9) 0.0388(19) Uani 1 1 d . . .
H72 H 0.0736 -0.0625 0.9081 0.047 Uiso 1 1 calc R . .
C73 C 0.201(2) -0.2275(7) 0.8881(9) 0.045(6) Uani 1 1 d . . .
H73A H 0.1568 -0.2153 0.9184 0.068 Uiso 1 1 calc R . .
H73B H 0.2934 -0.2222 0.8935 0.068 Uiso 1 1 calc R . .
H73C H 0.1841 -0.2613 0.8845 0.068 Uiso 1 1 calc R . .
C74 C 0.018(2) -0.2096(9) 0.8276(10) 0.049(6) Uani 1 1 d . . .
H74A H -0.0027 -0.2432 0.8271 0.073 Uiso 1 1 calc R . .
H74B H -0.0026 -0.1960 0.7928 0.073 Uiso 1 1 calc R . .
H74C H -0.0318 -0.1938 0.8540 0.073 Uiso 1 1 calc R . .
C75 C 0.229(3) -0.2247(7) 0.7953(8) 0.044(6) Uani 1 1 d . . .
H75A H 0.2164 -0.2589 0.7943 0.066 Uiso 1 1 calc R . .
H75B H 0.3206 -0.2178 0.8011 0.066 Uiso 1 1 calc R . .
H75C H 0.1973 -0.2110 0.7618 0.066 Uiso 1 1 calc R . .
C76 C 0.0041(19) 0.1512(7) 0.8370(8) 0.028(5) Uani 1 1 d . . .
C77 C 0.7674(18) -0.0089(7) 0.7840(7) 0.025(4) Uani 1 1 d U . .
C78 C 0.799(2) 0.0395(7) 0.7752(8) 0.0361(17) Uani 1 1 d . . .
H78 H 0.8820 0.0452 0.7630 0.043 Uiso 1 1 calc R . .
C79 C 0.728(2) 0.0763(8) 0.7819(8) 0.0361(17) Uani 1 1 d . . .
H79 H 0.7523 0.1069 0.7713 0.043 Uiso 1 1 calc R . .
C80 C 0.611(2) 0.0672(9) 0.8064(9) 0.041(6) Uani 1 1 d . . .
C81 C 0.577(2) 0.0241(8) 0.8212(8) 0.0361(17) Uani 1 1 d . . .
H81 H 0.4998 0.0193 0.8386 0.043 Uiso 1 1 calc R . .
C82 C 0.656(2) -0.0132(8) 0.8111(8) 0.0361(17) Uani 1 1 d . . .
H82 H 0.6334 -0.0435 0.8232 0.043 Uiso 1 1 calc R . .
C83 C 0.403(3) 0.1122(12) 0.7876(9) 0.061(8) Uani 1 1 d . . .
H83A H 0.4185 0.1251 0.7527 0.092 Uiso 1 1 calc R . .
H83B H 0.3429 0.1325 0.8054 0.092 Uiso 1 1 calc R . .
H83C H 0.3659 0.0806 0.7836 0.092 Uiso 1 1 calc R . .
C84 C 0.488(2) 0.1029(11) 0.8769(8) 0.054(7) Uani 1 1 d . . .
H84A H 0.4252 0.0775 0.8781 0.081 Uiso 1 1 calc R . .
H84B H 0.4506 0.1321 0.8893 0.081 Uiso 1 1 calc R . .
H84C H 0.5641 0.0949 0.8995 0.081 Uiso 1 1 calc R . .
C85 C 0.605(3) 0.1551(9) 0.8158(11) 0.057(7) Uani 1 1 d U . .
H85A H 0.6049 0.1650 0.7789 0.085 Uiso 1 1 calc R . .
H85B H 0.6941 0.1498 0.8290 0.085 Uiso 1 1 calc R . .
H85C H 0.5664 0.1796 0.8368 0.085 Uiso 1 1 calc R . .
C86 C 1.201(2) 0.0529(7) 0.6828(8) 0.028(5) Uani 1 1 d U . .
C87 C 1.266(2) 0.0776(8) 0.6472(8) 0.0361(17) Uani 1 1 d . . .
H87 H 1.3214 0.0613 0.6251 0.043 Uiso 1 1 calc R . .
C88 C 1.255(2) 0.1243(8) 0.6421(8) 0.0361(17) Uani 1 1 d . . .
H88 H 1.3024 0.1416 0.6178 0.043 Uiso 1 1 calc R . .
C89 C 1.165(2) 0.1467(8) 0.6764(8) 0.036(5) Uani 1 1 d U . .
C90 C 1.107(2) 0.1237(8) 0.7167(8) 0.0361(17) Uani 1 1 d . . .
H90 H 1.0559 0.1397 0.7411 0.043 Uiso 1 1 calc R . .
C91 C 1.127(2) 0.0769(8) 0.7189(8) 0.0361(17) Uani 1 1 d . . .
H91 H 1.0895 0.0595 0.7461 0.043 Uiso 1 1 calc R . .
C92 C 0.999(2) 0.2055(9) 0.6622(9) 0.044(6) Uani 1 1 d U . .
H92A H 0.9746 0.2380 0.6539 0.066 Uiso 1 1 calc R . .
H92B H 0.9600 0.1957 0.6947 0.066 Uiso 1 1 calc R . .
H92C H 0.9695 0.1849 0.6332 0.066 Uiso 1 1 calc R . .
C93 C 1.188(3) 0.2226(10) 0.7202(10) 0.054(7) Uani 1 1 d U . .
H93A H 1.2747 0.2108 0.7297 0.081 Uiso 1 1 calc R . .
H93B H 1.1300 0.2137 0.7476 0.081 Uiso 1 1 calc R . .
H93C H 1.1909 0.2569 0.7173 0.081 Uiso 1 1 calc R . .
C94 C 1.200(2) 0.2210(10) 0.6267(12) 0.064(8) Uani 1 1 d . . .
H94A H 1.1652 0.2056 0.5945 0.096 Uiso 1 1 calc R . .
H94B H 1.2927 0.2158 0.6303 0.096 Uiso 1 1 calc R . .
H94C H 1.1824 0.2548 0.6247 0.096 Uiso 1 1 calc R . .
C95 C 0.9917(12) -0.1408(6) 0.6769(7) 0.0361(17) Uani 1 1 d D . .
C96 C 0.231(3) 0.9492(8) 0.5114(8) 0.050(7) Uani 1 1 d . . .
C97 C 0.144(3) 0.9251(10) 0.5414(11) 0.067(3) Uani 1 1 d . . .
H97 H 0.1040 0.9430 0.5676 0.080 Uiso 1 1 calc R . .
C98 C 0.109(3) 0.8802(10) 0.5378(10) 0.067(3) Uani 1 1 d . . .
H98 H 0.0366 0.8674 0.5539 0.080 Uiso 1 1 calc R . .
C99 C 0.193(2) 0.8535(8) 0.5074(8) 0.037(5) Uani 1 1 d U . .
C100 C 0.282(3) 0.8716(10) 0.4796(10) 0.067(3) Uani 1 1 d . . .
H100 H 0.3302 0.8519 0.4579 0.080 Uiso 1 1 calc R . .
C101 C 0.307(3) 0.9200(10) 0.4814(11) 0.067(3) Uani 1 1 d . . .
H101 H 0.3747 0.9329 0.4624 0.080 Uiso 1 1 calc R . .
C102 C 0.234(3) 0.7759(11) 0.4596(12) 0.077(4) Uani 1 1 d . . .
H10A H 0.3261 0.7746 0.4682 0.116 Uiso 1 1 calc R . .
H10B H 0.2172 0.7944 0.4275 0.116 Uiso 1 1 calc R . .
H10C H 0.2006 0.7439 0.4541 0.116 Uiso 1 1 calc R . .
C103 C 0.203(3) 0.7768(11) 0.5537(11) 0.077(4) Uani 1 1 d . . .
H10D H 0.1436 0.7817 0.5819 0.116 Uiso 1 1 calc R . .
H10E H 0.2885 0.7883 0.5652 0.116 Uiso 1 1 calc R . .
H10F H 0.2080 0.7432 0.5457 0.116 Uiso 1 1 calc R . .
C104 C 0.023(3) 0.7974(11) 0.4957(12) 0.077(4) Uani 1 1 d . . .
H10G H 0.0047 0.7670 0.4791 0.116 Uiso 1 1 calc R . .
H10H H -0.0023 0.8227 0.4712 0.116 Uiso 1 1 calc R . .
H10I H -0.0248 0.8003 0.5277 0.116 Uiso 1 1 calc R . .
C105 C -0.188(3) 1.0253(10) 0.6103(11) 0.064(7) Uani 1 1 d U . .
C106 C -0.280(3) 1.0290(10) 0.6399(10) 0.067(3) Uani 1 1 d . . .
H106 H -0.2885 1.0593 0.6550 0.080 Uiso 1 1 calc R . .
C107 C -0.373(3) 0.9955(10) 0.6548(11) 0.067(3) Uani 1 1 d . . .
H107 H -0.4465 1.0038 0.6736 0.080 Uiso 1 1 calc R . .
C108 C -0.346(3) 0.9458(11) 0.6378(10) 0.065(8) Uani 1 1 d . . .
C109 C -0.250(3) 0.9414(10) 0.6059(10) 0.067(3) Uani 1 1 d . . .
H109 H -0.2351 0.9113 0.5912 0.080 Uiso 1 1 calc R . .
C110 C -0.171(3) 0.9767(10) 0.5926(10) 0.067(3) Uani 1 1 d . . .
H110 H -0.1014 0.9697 0.5710 0.080 Uiso 1 1 calc R . .
C111 C -0.549(3) 0.9043(11) 0.6090(11) 0.077(4) Uani 1 1 d . . .
H11A H -0.6026 0.9324 0.6102 0.116 Uiso 1 1 calc R . .
H11B H -0.5998 0.8765 0.6167 0.116 Uiso 1 1 calc R . .
H11C H -0.5150 0.9012 0.5738 0.116 Uiso 1 1 calc R . .
C112 C -0.493(3) 0.9118(11) 0.7053(12) 0.077(4) Uani 1 1 d . . .
H11D H -0.4247 0.9133 0.7330 0.116 Uiso 1 1 calc R . .
H11E H -0.5467 0.8840 0.7107 0.116 Uiso 1 1 calc R . .
H11F H -0.5466 0.9402 0.7067 0.116 Uiso 1 1 calc R . .
C113 C -0.374(3) 0.8598(10) 0.6534(12) 0.077(4) Uani 1 1 d . . .
H11G H -0.3106 0.8572 0.6264 0.116 Uiso 1 1 calc R . .
H11H H -0.4414 0.8361 0.6470 0.116 Uiso 1 1 calc R . .
H11I H -0.3323 0.8548 0.6883 0.116 Uiso 1 1 calc R . .
C114 C 0.0229(11) 1.1439(4) 0.5121(7) 0.030(4) Uani 1 1 d DU . .
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
Hg1 S2 2.336(7) . ?
Hg1 S1 2.340(7) . ?
Hg1 S3 2.801(8) . ?
Hg2 S4 2.318(8) . ?
Hg2 S5 2.352(7) . ?
Hg2 S6 2.797(8) . ?
Hg3 S8 2.352(7) . ?
Hg3 S7 2.368(6) . ?
Hg3 S9 2.823(8) . ?
Hg4 S10 2.341(7) . ?
Hg4 S11 2.367(7) . ?
Hg4 S12 2.811(8) . ?
Hg5 S14 2.321(9) . ?
Hg5 S13 2.330(7) . ?
Hg5 S15 2.809(8) . ?
Hg6 S17 2.291(10) . ?
Hg6 S16 2.398(9) . ?
Hg6 S18 2.837(7) . ?
P1 F5 1.535(15) . ?
P1 F6 1.542(15) . ?
P1 F1 1.568(16) . ?
P1 F2 1.599(19) . ?
P1 F4 1.608(16) . ?
P1 F3 1.644(17) . ?
P2 F10 1.513(15) . ?
P2 F8 1.519(14) . ?
P2 F12 1.518(16) . ?
P2 F11 1.577(16) . ?
P2 F9 1.579(15) . ?
P2 F7 1.607(16) . ?
P3 F17 1.568(15) . ?
P3 F15 1.577(16) . ?
P3 F16 1.595(16) . ?
P3 F13 1.626(15) . ?
P3 F18 1.66(2) . ?
P3 F14 1.702(14) . ?
P4 F21 1.58(2) . ?
P4 F19 1.574(18) . ?
P4 F23 1.605(17) . ?
P4 F20 1.622(13) . ?
P4 F24 1.61(3) . ?
P4 F22 1.634(16) . ?
P5 F30 1.572(15) . ?
P5 F25 1.597(17) . ?
P5 F29 1.609(14) . ?
P5 F26 1.633(14) . ?
P5 F28 1.63(2) . ?
P5 F27 1.672(14) . ?
P6 F36 1.44(3) . ?
P6 F31 1.528(15) . ?
P6 F35 1.59(2) . ?
P6 F33 1.61(3) . ?
P6 F34 1.61(2) . ?
P6 F32 1.641(19) . ?
S1 C1 1.76(2) . ?
S2 C10 1.79(3) . ?
S3 C19 1.65(3) . ?
S4 C20 1.76(3) . ?
S5 C29 1.79(2) . ?
S6 C38 1.58(3) . ?
S7 C39 1.78(2) . ?
S8 C48 1.75(2) . ?
S9 C57 1.64(2) . ?
S10 C58 1.76(3) . ?
S11 C67 1.75(2) . ?
S12 C76 1.64(2) . ?
S13 C77 1.760(19) . ?
S14 C86 1.83(2) . ?
S15 C95 1.594(9) . ?
S16 C96 1.70(2) . ?
S17 C105 1.69(3) . ?
S18 C114 1.643(9) . ?
N1 C7 1.40(3) . ?
N1 C4 1.44(2) . ?
N1 C8 1.53(3) . ?
N1 C9 1.53(4) . ?
N2 C16 1.41(4) . ?
N2 C17 1.47(3) . ?
N2 C13 1.54(2) . ?
N2 C18 1.63(3) . ?
N3 C19 1.14(3) . ?
N4 C23 1.44(2) . ?
N4 C27 1.49(3) . ?
N4 C28 1.56(3) . ?
N4 C26 1.55(2) . ?
N5 C37 1.45(3) . ?
N5 C36 1.47(3) . ?
N5 C32 1.49(2) . ?
N5 C35 1.52(2) . ?
N6 C38 1.18(3) . ?
N7 C47 1.50(3) . ?
N7 C42 1.50(2) . ?
N7 C46 1.53(2) . ?
N7 C45 1.54(3) . ?
N8 C54 1.468(19) . ?
N8 C56 1.47(2) . ?
N8 C55 1.52(2) . ?
N8 C51 1.53(2) . ?
N9 C57 1.15(3) . ?
N10 C61 1.41(2) . ?
N10 C64 1.49(3) . ?
N10 C65 1.49(3) . ?
N10 C66 1.50(3) . ?
N11 C74 1.45(2) . ?
N11 C73 1.44(2) . ?
N11 C70 1.53(2) . ?
N11 C75 1.55(2) . ?
N12 C76 1.22(3) . ?
N13 C83 1.52(2) . ?
N13 C80 1.53(2) . ?
N13 C84 1.53(2) . ?
N13 C85 1.54(3) . ?
N14 C94 1.37(3) . ?
N14 C93 1.47(2) . ?
N14 C92 1.50(2) . ?
N14 C89 1.61(2) . ?
N16 C103 1.38(3) . ?
N16 C104 1.45(3) . ?
N16 C99 1.54(2) . ?
N16 C102 1.67(3) . ?
N17 C108 1.45(3) . ?
N17 C113 1.52(3) . ?
N17 C112 1.55(3) . ?
N17 C111 1.56(3) . ?
C1 C6 1.40(3) . ?
C1 C2 1.45(3) . ?
C2 C3 1.57(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C5 C6 1.36(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.40(3) . ?
C10 C15 1.48(3) . ?
C11 C12 1.40(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.31(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.48(3) . ?
C14 C15 1.43(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.39(4) . ?
C20 C25 1.43(4) . ?
C21 C22 1.27(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.45(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.33(4) . ?
C24 C25 1.21(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.31(3) . ?
C29 C30 1.50(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.25(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(4) . ?
C33 C34 1.41(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C44 1.24(3) . ?
C39 C40 1.43(3) . ?
C40 C41 1.41(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.33(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.45(3) . ?
C43 C44 1.37(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.32(3) . ?
C48 C49 1.36(3) . ?
C49 C50 1.42(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.36(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.33(3) . ?
C52 C53 1.49(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 C59 1.36(3) . ?
C58 C63 1.47(3) . ?
C59 C60 1.40(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.45(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.41(3) . ?
C62 C63 1.39(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.40(3) . ?
C67 C68 1.43(3) . ?
C68 C69 1.42(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.28(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.29(3) . ?
C71 C72 1.46(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 C82 1.38(3) . ?
C77 C78 1.43(3) . ?
C78 C79 1.30(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.42(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.34(3) . ?
C81 C82 1.38(3) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.36(3) . ?
C86 C91 1.41(3) . ?
C87 C88 1.34(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.46(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.38(3) . ?
C90 C91 1.35(3) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 C101 1.40(4) . ?
C96 C97 1.40(3) . ?
C97 C98 1.33(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.41(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.30(3) . ?
C100 C101 1.40(4) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.25(4) . ?
C105 C110 1.47(4) . ?
C106 C107 1.43(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.51(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.33(4) . ?
C109 C110 1.35(4) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
