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#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061774.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_4061774
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050638p
_journal_year                    2005
_chemical_formula_moiety         'C39 H37 Ir1 N2 O5'
_chemical_formula_sum            'C39 H37 Ir N2 O5'
_chemical_formula_weight         805.91
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9550(2)
_cell_length_b                   15.5250(2)
_cell_length_c                   21.8250(2)
_cell_measurement_temperature    200(2)
_cell_volume                     6963.31(13)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.537
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4061774
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'
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
Ir1 Ir -0.01408(2) 0.02499(3) 0.016032(19) 0.02200(12) Uani 1 1 d . . .
Ir2 Ir 0.457684(19) 0.06816(3) 0.365983(18) 0.02198(12) Uani 1 1 d . . .
O1 O 0.1900(5) 0.0051(8) -0.2488(5) 0.047(3) Uani 1 1 d . . .
O2 O -0.0451(7) 0.2043(8) 0.3372(5) 0.062(3) Uani 1 1 d . . .
O3 O -0.0910(4) 0.1182(6) 0.0173(4) 0.031(2) Uani 1 1 d . . .
O4 O -0.0888(5) -0.0610(6) -0.0296(5) 0.033(2) Uani 1 1 d . . .
O5 O 0.2639(6) 0.0638(8) 0.6392(5) 0.055(3) Uani 1 1 d . . .
O6 O 0.4417(6) 0.2365(7) 0.0328(5) 0.049(3) Uani 1 1 d . . .
O7 O 0.5366(4) 0.1557(6) 0.3636(4) 0.032(2) Uani 1 1 d . . .
O8 O 0.5284(5) -0.0263(5) 0.4087(5) 0.031(2) Uani 1 1 d . . .
O9 O 0.2149(10) 0.4927(14) 0.1416(9) 0.130(8) Uani 1 1 d . . .
H9A H 0.2444 0.5186 0.1185 0.156 Uiso 1 1 d R . .
H9B H 0.2082 0.5186 0.1798 0.156 Uiso 1 1 d R . .
O10 O 0.2019(9) 0.5459(10) 0.2615(9) 0.095(5) Uani 1 1 d . . .
H10A H 0.2420 0.5705 0.2547 0.114 Uiso 1 1 d R . .
H10B H 0.1800 0.5705 0.2920 0.114 Uiso 1 1 d R . .
N1 N 0.0046(5) 0.0579(7) -0.0684(5) 0.025(2) Uani 1 1 d . . .
N2 N -0.0296(5) -0.0019(8) 0.1037(5) 0.027(2) Uani 1 1 d . . .
N3 N 0.4447(6) 0.0989(8) 0.4533(5) 0.031(2) Uani 1 1 d . . .
N4 N 0.4662(6) 0.0445(8) 0.2751(6) 0.030(3) Uani 1 1 d . . .
C1 C -0.0279(7) 0.1240(8) -0.1023(7) 0.032(3) Uani 1 1 d . . .
H1 H -0.0626 0.1522 -0.0872 0.039 Uiso 1 1 d R . .
C2 C -0.0132(7) 0.1493(9) -0.1573(6) 0.037(3) Uani 1 1 d . . .
H2 H -0.0364 0.1958 -0.1807 0.045 Uiso 1 1 d R . .
C3 C 0.0360(7) 0.1094(9) -0.1811(6) 0.031(3) Uani 1 1 d . . .
C4 C 0.0524(8) 0.1366(9) -0.2381(7) 0.036(3) Uani 1 1 d . . .
H4 H 0.0273 0.1811 -0.2622 0.044 Uiso 1 1 d R . .
C5 C 0.1026(7) 0.1003(10) -0.2591(6) 0.038(3) Uani 1 1 d . . .
H5 H 0.1142 0.1188 -0.2975 0.045 Uiso 1 1 d R . .
C6 C 0.1404(7) 0.0344(9) -0.2232(6) 0.033(3) Uani 1 1 d . . .
C7 C 0.2293(9) -0.0634(11) -0.2145(9) 0.054(5) Uani 1 1 d . . .
H7A H 0.2627 -0.0784 -0.2371 0.065 Uiso 1 1 d R . .
H7B H 0.2020 -0.1124 -0.2124 0.065 Uiso 1 1 d R . .
H7C H 0.2490 -0.0456 -0.1729 0.065 Uiso 1 1 d R . .
C8 C 0.1254(7) 0.0068(10) -0.1693(7) 0.034(3) Uani 1 1 d . . .
H8 H 0.1507 -0.0361 -0.1467 0.041 Uiso 1 1 calc R . .
C9 C 0.0719(6) 0.0411(9) -0.1457(6) 0.028(3) Uani 1 1 d . . .
C10 C 0.0525(6) 0.0138(8) -0.0893(6) 0.025(3) Uani 1 1 d . . .
C11 C 0.0805(7) -0.0566(9) -0.0459(7) 0.032(3) Uani 1 1 d . . .
C12 C 0.1236(7) -0.1198(9) -0.0570(7) 0.044(4) Uani 1 1 d . . .
H12 H 0.1357 -0.1227 -0.0958 0.053 Uiso 1 1 calc R . .
C13 C 0.1497(8) -0.1807(10) -0.0092(8) 0.050(4) Uani 1 1 d . . .
H13 H 0.1823 -0.2207 -0.0166 0.060 Uiso 1 1 d R . .
C14 C 0.1267(8) -0.1826(9) 0.0462(7) 0.042(4) Uani 1 1 d . . .
C15 C 0.1526(9) -0.2469(10) 0.0960(8) 0.053(4) Uani 1 1 d . . .
H15A H 0.1322 -0.2386 0.1313 0.063 Uiso 1 1 d R . .
H15B H 0.1988 -0.2398 0.1088 0.063 Uiso 1 1 d R . .
H15C H 0.1433 -0.3038 0.0796 0.063 Uiso 1 1 d R . .
C16 C 0.0790(7) -0.1231(8) 0.0540(6) 0.034(3) Uani 1 1 d . . .
H16 H 0.0621 -0.1273 0.0917 0.040 Uiso 1 1 d R . .
C17 C 0.0551(7) -0.0597(8) 0.0096(7) 0.029(3) Uani 1 1 d . . .
C18 C 0.0501(6) 0.1055(8) 0.0648(6) 0.027(3) Uani 1 1 d . . .
C19 C 0.0988(7) 0.1515(8) 0.0444(6) 0.030(3) Uani 1 1 d . . .
H19 H 0.1044 0.1447 0.0020 0.036 Uiso 1 1 d R . .
C20 C 0.1411(6) 0.2050(10) 0.0841(7) 0.041(3) Uani 1 1 d . . .
C21 C 0.1915(9) 0.2566(13) 0.0595(9) 0.067(5) Uani 1 1 d . . .
H21A H 0.1887 0.2471 0.0156 0.080 Uiso 1 1 d R . .
H21B H 0.2332 0.2378 0.0820 0.080 Uiso 1 1 d R . .
H21C H 0.1863 0.3169 0.0671 0.080 Uiso 1 1 d R . .
C22 C 0.1363(8) 0.2102(11) 0.1460(8) 0.049(4) Uani 1 1 d . . .
H22 H 0.1660 0.2469 0.1733 0.059 Uiso 1 1 d R . .
C23 C 0.0887(7) 0.1641(10) 0.1685(6) 0.040(3) Uani 1 1 d . . .
H23 H 0.0873 0.1667 0.2122 0.048 Uiso 1 1 d R . .
C24 C 0.0446(6) 0.1130(8) 0.1289(6) 0.028(3) Uani 1 1 d . . .
C25 C -0.0068(6) 0.0585(8) 0.1473(6) 0.026(3) Uani 1 1 d . . .
C26 C -0.0340(7) 0.0640(8) 0.2039(6) 0.030(3) Uani 1 1 d . . .
C27 C -0.0223(8) 0.1345(9) 0.2443(6) 0.038(3) Uani 1 1 d . . .
H27 H 0.0055 0.1805 0.2359 0.046 Uiso 1 1 d R . .
C28 C -0.0517(8) 0.1366(10) 0.2961(7) 0.045(4) Uani 1 1 d . . .
C29 C -0.0068(11) 0.2740(11) 0.3264(8) 0.062(5) Uani 1 1 d . . .
H29A H -0.0064 0.3162 0.3585 0.075 Uiso 1 1 d R . .
H29B H -0.0252 0.2987 0.2865 0.075 Uiso 1 1 d R . .
H29C H 0.0369 0.2555 0.3263 0.075 Uiso 1 1 d R . .
C30 C -0.0911(8) 0.0685(10) 0.3083(7) 0.044(4) Uani 1 1 d . . .
H30 H -0.1104 0.0716 0.3447 0.053 Uiso 1 1 d R . .
C31 C -0.1033(9) 0.0009(11) 0.2693(7) 0.048(4) Uani 1 1 d . . .
H31 H -0.1297 -0.0460 0.2786 0.058 Uiso 1 1 d R . .
C32 C -0.0756(8) -0.0020(11) 0.2148(8) 0.042(4) Uani 1 1 d . . .
C33 C -0.0897(8) -0.0701(8) 0.1713(7) 0.038(4) Uani 1 1 d . . .
H33 H -0.1137 -0.1197 0.1803 0.046 Uiso 1 1 d R . .
C34 C -0.0687(9) -0.0665(9) 0.1165(9) 0.039(4) Uani 1 1 d . . .
H34 H -0.0829 -0.1095 0.0852 0.047 Uiso 1 1 d R . .
C35 C -0.1504(7) 0.0994(10) 0.0085(7) 0.038(3) Uani 1 1 d . . .
C36 C -0.1943(8) 0.1728(12) 0.0229(10) 0.063(5) Uani 1 1 d . . .
H36A H -0.2383 0.1519 0.0146 0.075 Uiso 1 1 d R . .
H36B H -0.1913 0.2229 -0.0022 0.075 Uiso 1 1 d R . .
H36C H -0.1819 0.1876 0.0663 0.075 Uiso 1 1 d R . .
C37 C -0.1790(8) 0.0225(10) -0.0125(9) 0.047(4) Uani 1 1 d . . .
H37 H -0.2245 0.0145 -0.0132 0.056 Uiso 1 1 d R . .
C38 C -0.1500(9) -0.0509(11) -0.0315(8) 0.043(4) Uani 1 1 d . . .
C39 C -0.1900(8) -0.1277(11) -0.0537(10) 0.064(5) Uani 1 1 d . . .
H39A H -0.2349 -0.1168 -0.0525 0.077 Uiso 1 1 d R . .
H39B H -0.1752 -0.1769 -0.0281 0.077 Uiso 1 1 d R . .
H39C H -0.1857 -0.1389 -0.0959 0.077 Uiso 1 1 d R . .
C40 C 0.4839(7) 0.1629(9) 0.4875(7) 0.035(3) Uani 1 1 d . . .
H40 H 0.5182 0.1895 0.4709 0.042 Uiso 1 1 d R . .
C41 C 0.4737(7) 0.1860(10) 0.5441(6) 0.037(3) Uani 1 1 d . . .
H41 H 0.5028 0.2257 0.5693 0.045 Uiso 1 1 d R . .
C42 C 0.4220(7) 0.1521(9) 0.5679(6) 0.035(3) Uani 1 1 d . . .
C43 C 0.4082(8) 0.1791(10) 0.6263(7) 0.044(4) Uani 1 1 d . . .
H43 H 0.4353 0.2208 0.6513 0.053 Uiso 1 1 d R . .
C44 C 0.3578(9) 0.1475(11) 0.6486(7) 0.050(4) Uani 1 1 d . . .
H44 H 0.3519 0.1649 0.6893 0.060 Uiso 1 1 d R . .
C45 C 0.3148(8) 0.0881(11) 0.6131(7) 0.042(3) Uani 1 1 d . . .
C46 C 0.2231(8) -0.0046(12) 0.6091(8) 0.049(4) Uani 1 1 d . . .
H46A H 0.1888 -0.0160 0.6314 0.059 Uiso 1 1 d R . .
H46B H 0.2498 -0.0550 0.6098 0.059 Uiso 1 1 d R . .
H46C H 0.2047 0.0103 0.5666 0.059 Uiso 1 1 d R . .
C47 C 0.3255(7) 0.0601(10) 0.5552(7) 0.037(3) Uani 1 1 d . . .
H47 H 0.2956 0.0208 0.5305 0.045 Uiso 1 1 d R . .
C48 C 0.3802(7) 0.0880(9) 0.5327(6) 0.030(3) Uani 1 1 d . . .
C49 C 0.3961(7) 0.0595(8) 0.4755(6) 0.028(3) Uani 1 1 d . . .
C50 C 0.3655(7) -0.0101(8) 0.4328(6) 0.026(3) Uani 1 1 d . . .
C51 C 0.3217(7) -0.0721(9) 0.4451(7) 0.040(3) Uani 1 1 d . . .
H51 H 0.3096 -0.0725 0.4853 0.048 Uiso 1 1 d R . .
C52 C 0.2966(7) -0.1324(9) 0.4026(7) 0.039(3) Uani 1 1 d . . .
H52 H 0.2663 -0.1740 0.4125 0.047 Uiso 1 1 d R . .
C53 C 0.3144(7) -0.1331(9) 0.3433(7) 0.035(3) Uani 1 1 d . . .
C54 C 0.2832(8) -0.1993(12) 0.2948(7) 0.050(4) Uani 1 1 d . . .
H54A H 0.2997 -0.1932 0.2569 0.060 Uiso 1 1 d R . .
H54B H 0.2370 -0.1902 0.2860 0.060 Uiso 1 1 d R . .
H54C H 0.2926 -0.2562 0.3113 0.060 Uiso 1 1 d R . .
C55 C 0.3575(7) -0.0749(8) 0.3311(6) 0.029(3) Uani 1 1 d . . .
H55 H 0.3676 -0.0770 0.2901 0.035 Uiso 1 1 d R . .
C56 C 0.3855(6) -0.0131(8) 0.3744(6) 0.023(3) Uani 1 1 d . . .
C57 C 0.3940(6) 0.1523(8) 0.3205(6) 0.027(3) Uani 1 1 d . . .
C58 C 0.3515(6) 0.2059(8) 0.3455(6) 0.031(3) Uani 1 1 d . . .
H58 H 0.3543 0.2012 0.3898 0.037 Uiso 1 1 d R . .
C59 C 0.3104(7) 0.2619(9) 0.3113(7) 0.036(3) Uani 1 1 d . . .
C60 C 0.2632(9) 0.3185(11) 0.3403(8) 0.059(5) Uani 1 1 d . . .
H60A H 0.2392 0.3537 0.3076 0.071 Uiso 1 1 d R . .
H60B H 0.2857 0.3547 0.3733 0.071 Uiso 1 1 d R . .
H60C H 0.2337 0.2814 0.3564 0.071 Uiso 1 1 d R . .
C61 C 0.3063(6) 0.2638(10) 0.2464(7) 0.039(3) Uani 1 1 d . . .
H61 H 0.2759 0.3019 0.2211 0.047 Uiso 1 1 d R . .
C62 C 0.3465(6) 0.2128(9) 0.2197(6) 0.032(3) Uani 1 1 d . . .
H62 H 0.3418 0.2139 0.1750 0.038 Uiso 1 1 d R . .
C63 C 0.3930(6) 0.1590(8) 0.2551(6) 0.027(3) Uani 1 1 d . . .
C64 C 0.4379(7) 0.1026(9) 0.2322(6) 0.032(3) Uani 1 1 d . . .
C65 C 0.4567(7) 0.1031(9) 0.1715(7) 0.035(3) Uani 1 1 d . . .
C66 C 0.4411(7) 0.1703(9) 0.1287(6) 0.036(3) Uani 1 1 d . . .
H66 H 0.4172 0.2193 0.1388 0.043 Uiso 1 1 d R . .
C67 C 0.4597(8) 0.1660(10) 0.0716(7) 0.040(3) Uani 1 1 d . . .
C68 C 0.4597(8) 0.2344(10) -0.0273(6) 0.044(4) Uani 1 1 d . . .
H68A H 0.4444 0.2860 -0.0496 0.053 Uiso 1 1 d R . .
H68B H 0.4407 0.1852 -0.0506 0.053 Uiso 1 1 d R . .
H68C H 0.5063 0.2315 -0.0219 0.053 Uiso 1 1 d R . .
C69 C 0.4940(7) 0.0965(9) 0.0543(6) 0.039(3) Uani 1 1 d . . .
H69 H 0.5028 0.0901 0.0130 0.046 Uiso 1 1 d R . .
C70 C 0.5141(8) 0.0339(9) 0.0979(7) 0.044(4) Uani 1 1 d . . .
H70 H 0.5417 -0.0120 0.0893 0.053 Uiso 1 1 d R . .
C71 C 0.4968(8) 0.0357(9) 0.1571(7) 0.038(4) Uani 1 1 d . . .
C72 C 0.5207(9) -0.0255(10) 0.2034(8) 0.044(4) Uani 1 1 d . . .
H72 H 0.5482 -0.0713 0.1943 0.053 Uiso 1 1 d R . .
C73 C 0.5065(9) -0.0199(8) 0.2602(9) 0.035(4) Uani 1 1 d . . .
H73 H 0.5238 -0.0610 0.2919 0.042 Uiso 1 1 d R . .
C74 C 0.5960(7) 0.1389(10) 0.3808(8) 0.042(4) Uani 1 1 d . . .
C75 C 0.6412(7) 0.2117(11) 0.3729(10) 0.064(5) Uani 1 1 d . . .
H75A H 0.6859 0.1955 0.3868 0.077 Uiso 1 1 d R . .
H75B H 0.6312 0.2596 0.3972 0.077 Uiso 1 1 d R . .
H75C H 0.6342 0.2279 0.3296 0.077 Uiso 1 1 d R . .
C76 C 0.6223(9) 0.0605(11) 0.4088(12) 0.068(7) Uani 1 1 d . . .
H76 H 0.6690 0.0613 0.4188 0.081 Uiso 1 1 d R . .
C77 C 0.5896(7) -0.0135(10) 0.4195(9) 0.042(4) Uani 1 1 d . . .
C78 C 0.6283(9) -0.0921(13) 0.4482(11) 0.072(6) Uani 1 1 d . . .
H78A H 0.5993 -0.1376 0.4547 0.086 Uiso 1 1 d R . .
H78B H 0.6557 -0.0771 0.4873 0.086 Uiso 1 1 d R . .
H78C H 0.6547 -0.1111 0.4195 0.086 Uiso 1 1 d R . .
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
Ir1 C17 1.983(13) . ?
Ir1 C18 1.986(14) . ?
Ir1 N1 2.024(11) . ?
Ir1 N2 2.046(11) . ?
Ir1 O4 2.149(10) . ?
Ir1 O3 2.170(9) . ?
Ir2 C57 1.989(13) . ?
Ir2 C56 2.006(12) . ?
Ir2 N3 2.033(11) . ?
Ir2 N4 2.058(13) . ?
Ir2 O7 2.149(9) . ?
Ir2 O8 2.162(9) . ?
O1 C6 1.352(18) . ?
O1 C7 1.46(2) . ?
O2 C28 1.372(18) . ?
O2 C29 1.39(2) . ?
O3 C35 1.257(17) . ?
O4 C38 1.28(2) . ?
O5 C45 1.357(18) . ?
O5 C46 1.44(2) . ?
O6 C67 1.390(19) . ?
O6 C68 1.433(16) . ?
O7 C74 1.257(17) . ?
O8 C77 1.273(18) . ?
O9 H9A 0.9599 . ?
O9 H9B 0.9600 . ?
O10 H10A 0.9601 . ?
O10 H10B 0.9601 . ?
N1 C10 1.364(17) . ?
N1 C1 1.367(17) . ?
N2 C25 1.356(17) . ?
N2 C34 1.358(19) . ?
N3 C49 1.355(17) . ?
N3 C40 1.407(18) . ?
N4 C64 1.352(19) . ?
N4 C73 1.388(19) . ?
C1 C2 1.354(19) . ?
C1 H1 0.9606 . ?
C2 C3 1.387(19) . ?
C2 H2 0.9598 . ?
C3 C4 1.417(19) . ?
C3 C9 1.44(2) . ?
C4 C5 1.35(2) . ?
C4 H4 0.9604 . ?
C5 C6 1.43(2) . ?
C5 H5 0.9610 . ?
C6 C8 1.35(2) . ?
C7 H7A 0.9606 . ?
C7 H7B 0.9583 . ?
C7 H7C 0.9616 . ?
C8 C9 1.425(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.434(18) . ?
C10 C11 1.489(18) . ?
C11 C12 1.387(19) . ?
C11 C17 1.41(2) . ?
C12 C13 1.44(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9599 . ?
C14 C16 1.39(2) . ?
C14 C15 1.50(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9587 . ?
C16 C17 1.404(19) . ?
C16 H16 0.9595 . ?
C18 C19 1.388(18) . ?
C18 C24 1.430(17) . ?
C19 C20 1.388(19) . ?
C19 H19 0.9611 . ?
C20 C22 1.38(2) . ?
C20 C21 1.51(2) . ?
C21 H21A 0.9598 . ?
C21 H21B 0.9603 . ?
C21 H21C 0.9606 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9602 . ?
C23 C24 1.386(19) . ?
C23 H23 0.9608 . ?
C24 C25 1.486(17) . ?
C25 C26 1.460(19) . ?
C26 C32 1.40(2) . ?
C26 C27 1.397(19) . ?
C27 C28 1.390(19) . ?
C27 H27 0.9604 . ?
C28 C30 1.40(2) . ?
C29 H29A 0.9580 . ?
C29 H29B 0.9606 . ?
C29 H29C 0.9601 . ?
C30 C31 1.34(2) . ?
C30 H30 0.9605 . ?
C31 C32 1.42(2) . ?
C31 H31 0.9598 . ?
C32 C33 1.41(2) . ?
C33 C34 1.35(2) . ?
C33 H33 0.9608 . ?
C34 H34 0.9599 . ?
C35 C37 1.37(2) . ?
C35 C36 1.53(2) . ?
C36 H36A 0.9607 . ?
C36 H36B 0.9605 . ?
C36 H36C 0.9598 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9587 . ?
C38 C39 1.48(2) . ?
C39 H39A 0.9614 . ?
C39 H39B 0.9613 . ?
C39 H39C 0.9587 . ?
C40 C41 1.343(19) . ?
C40 H40 0.9593 . ?
C41 C42 1.394(19) . ?
C41 H41 0.9608 . ?
C42 C43 1.42(2) . ?
C42 C48 1.444(19) . ?
C43 C44 1.34(2) . ?
C43 H43 0.9581 . ?
C44 C45 1.41(2) . ?
C44 H44 0.9593 . ?
C45 C47 1.40(2) . ?
C46 H46A 0.9599 . ?
C46 H46B 0.9601 . ?
C46 H46C 0.9606 . ?
C47 C48 1.40(2) . ?
C47 H47 0.9609 . ?
C48 C49 1.425(19) . ?
C49 C50 1.488(18) . ?
C50 C51 1.392(18) . ?
C50 C56 1.419(18) . ?
C51 C52 1.35(2) . ?
C51 H51 0.9597 . ?
C52 C53 1.41(2) . ?
C52 H52 0.9595 . ?
C53 C55 1.341(19) . ?
C53 C54 1.53(2) . ?
C54 H54A 0.9615 . ?
C54 H54B 0.9599 . ?
C54 H54C 0.9597 . ?
C55 C56 1.393(18) . ?
C55 H55 0.9595 . ?
C57 C58 1.405(19) . ?
C57 C63 1.428(17) . ?
C58 C59 1.34(2) . ?
C58 H58 0.9599 . ?
C59 C61 1.40(2) . ?
C59 C60 1.55(2) . ?
C60 H60A 0.9594 . ?
C60 H60B 0.9614 . ?
C60 H60C 0.9602 . ?
C61 C62 1.368(19) . ?
C61 H61 0.9608 . ?
C62 C63 1.396(18) . ?
C62 H62 0.9613 . ?
C63 C64 1.444(18) . ?
C64 C65 1.455(18) . ?
C65 C66 1.40(2) . ?
C65 C71 1.41(2) . ?
C66 C67 1.378(19) . ?
C66 H66 0.9598 . ?
C67 C69 1.39(2) . ?
C68 H68A 0.9594 . ?
C68 H68B 0.9599 . ?
C68 H68C 0.9615 . ?
C69 C70 1.37(2) . ?
C69 H69 0.9599 . ?
C70 C71 1.41(2) . ?
C70 H70 0.9591 . ?
C71 C72 1.41(2) . ?
C72 C73 1.33(2) . ?
C72 H72 0.9601 . ?
C73 H73 0.9587 . ?
C74 C76 1.42(2) . ?
C74 C75 1.51(2) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9611 . ?
C76 C77 1.38(2) . ?
C76 H76 0.9602 . ?
C77 C78 1.53(2) . ?
C78 H78A 0.9601 . ?
C78 H78B 0.9596 . ?
C78 H78C 0.9598 . ?
