#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/24/4062495.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_4062495
loop_
_publ_author_name
'Martín, M.'
'Sola, E.'
'Torres, O.'
'Plou, P.'
'Oro, L.A.'
_publ_section_title
;
 Versatility of Cyclooctadiene Ligands in Iridium Chemistry and Catalysis
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C29 H36 Ir N P, B F4, C1.5 H3 O0.5'
_chemical_formula_sum            'C30.5 H39 B F4 Ir N O0.5 P'
_chemical_formula_weight         737.61
_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                 90.264(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.404(3)
_cell_length_b                   11.7355(11)
_cell_length_c                   32.244(3)
_cell_measurement_temperature    100(2)
_cell_volume                     12640(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.550
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30.50 H39 B F4 Ir N O0.50 P'
_cod_database_code               4062495
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
Ir1 Ir 0.386318(11) 0.86042(3) 0.141159(13) 0.02462(11) Uani 1 1 d . . .
Ir2 Ir 0.393524(11) 0.47163(3) 0.867915(14) 0.02885(12) Uani 1 1 d . . .
P1 P 0.40834(7) 0.8957(2) 0.20779(9) 0.0281(6) Uani 1 1 d . . .
P2 P 0.45807(7) 0.5083(2) 0.84555(9) 0.0286(6) Uani 1 1 d . . .
B1 B 0.4092(4) 0.4095(11) 0.2041(5) 0.038(3) Uani 1 1 d . . .
F1 F 0.3968(2) 0.4341(6) 0.1650(2) 0.066(2) Uani 1 1 d . . .
F2 F 0.3763(2) 0.3832(8) 0.2286(2) 0.082(3) Uani 1 1 d . . .
F3 F 0.4327(2) 0.3144(6) 0.2031(3) 0.086(3) Uani 1 1 d . . .
F4 F 0.4297(2) 0.4971(5) 0.2220(2) 0.058(2) Uani 1 1 d . . .
B2 B 0.5441(2) 0.9828(6) 0.1533(2) 0.038(2) Uani 1 1 d DU . .
F5 F 0.52686(18) 0.8996(5) 0.17761(19) 0.0511(17) Uani 1 1 d DU A .
F6A F 0.5456(5) 1.0819(8) 0.1771(4) 0.072(5) Uani 0.528(14) 1 d PDU A 1
F7A F 0.5254(4) 0.9998(13) 0.1177(3) 0.072(5) Uani 0.528(14) 1 d PDU A 1
F8A F 0.5843(3) 0.9522(10) 0.1475(5) 0.064(5) Uani 0.528(14) 1 d PDU A 1
F6B F 0.5586(5) 0.9302(10) 0.1179(4) 0.077(6) Uani 0.472(14) 1 d PDU A 2
F7B F 0.5137(3) 1.0563(11) 0.1395(5) 0.060(5) Uani 0.472(14) 1 d PDU A 2
F8B F 0.5722(4) 1.0428(12) 0.1729(5) 0.076(5) Uani 0.472(14) 1 d PDU A 2
N1 N 0.4107(2) 1.0180(7) 0.1235(3) 0.035(2) Uani 1 1 d . . .
N2 N 0.3763(2) 0.6242(8) 0.8394(3) 0.036(2) Uani 1 1 d . . .
C1 C 0.3551(3) 0.7308(8) 0.1691(3) 0.026(2) Uani 1 1 d . . .
H1 H 0.3712 0.6599 0.1783 0.031 Uiso 1 1 d R . .
C2 C 0.3170(3) 0.7530(7) 0.1790(3) 0.023(2) Uani 1 1 d . . .
C3 C 0.3046(3) 0.8673(8) 0.1689(3) 0.030(2) Uani 1 1 d . . .
H3 H 0.2783 0.8821 0.1755 0.036 Uiso 1 1 d R . .
C4 C 0.3320(3) 0.9372(8) 0.1528(3) 0.027(2) Uani 1 1 d . . .
C5 C 0.2893(3) 0.6700(7) 0.1991(3) 0.023(2) Uani 1 1 d . . .
C6 C 0.2927(3) 0.5522(8) 0.1914(3) 0.032(3) Uani 1 1 d . . .
H6 H 0.3129 0.5242 0.1735 0.038 Uiso 1 1 calc R . .
C7 C 0.2661(3) 0.4775(8) 0.2102(3) 0.032(3) Uani 1 1 d . . .
H7 H 0.2683 0.3982 0.2048 0.039 Uiso 1 1 calc R . .
C8 C 0.2367(3) 0.5154(8) 0.2364(3) 0.033(3) Uani 1 1 d . . .
H8 H 0.2186 0.4629 0.2486 0.039 Uiso 1 1 calc R . .
C9 C 0.2336(3) 0.6311(9) 0.2449(3) 0.035(3) Uani 1 1 d . . .
H9 H 0.2139 0.6583 0.2636 0.042 Uiso 1 1 calc R . .
C10 C 0.2600(3) 0.7066(8) 0.2258(3) 0.027(2) Uani 1 1 d . . .
H10 H 0.2576 0.7858 0.2313 0.032 Uiso 1 1 calc R . .
C11 C 0.3194(3) 1.0537(8) 0.1388(3) 0.032(3) Uani 1 1 d . . .
C12 C 0.3350(3) 1.1510(8) 0.1570(4) 0.035(3) Uani 1 1 d . . .
H12 H 0.3557 1.1443 0.1771 0.042 Uiso 1 1 calc R . .
C13 C 0.3209(4) 1.2573(9) 0.1464(4) 0.052(4) Uani 1 1 d . . .
H13 H 0.3320 1.3235 0.1589 0.062 Uiso 1 1 calc R . .
C14 C 0.2901(4) 1.2673(9) 0.1171(4) 0.051(4) Uani 1 1 d . . .
H14 H 0.2799 1.3405 0.1102 0.062 Uiso 1 1 calc R . .
C15 C 0.2747(3) 1.1737(10) 0.0984(4) 0.049(3) Uani 1 1 d . . .
H15 H 0.2542 1.1812 0.0781 0.059 Uiso 1 1 calc R . .
C16 C 0.2897(3) 1.0633(8) 0.1093(4) 0.039(3) Uani 1 1 d . . .
H16 H 0.2791 0.9970 0.0963 0.047 Uiso 1 1 calc R . .
C17 C 0.3776(3) 0.8618(8) 0.0716(3) 0.032(2) Uani 1 1 d . . .
H17 H 0.3603 0.9374 0.0689 0.039 Uiso 1 1 d R . .
C18 C 0.3559(3) 0.7713(8) 0.0860(3) 0.028(2) Uani 1 1 d . . .
H18 H 0.3303 0.7766 0.0897 0.034 Uiso 1 1 d R . .
C19 C 0.3684(3) 0.6494(8) 0.0832(3) 0.030(2) Uani 1 1 d . . .
H19A H 0.3640 0.6229 0.0544 0.036 Uiso 1 1 calc R . .
H19B H 0.3508 0.6037 0.1014 0.036 Uiso 1 1 calc R . .
C20 C 0.4122(3) 0.6256(9) 0.0953(3) 0.036(3) Uani 1 1 d . . .
H20A H 0.4142 0.5470 0.1063 0.044 Uiso 1 1 calc R . .
H20B H 0.4289 0.6297 0.0701 0.044 Uiso 1 1 calc R . .
C21 C 0.4292(3) 0.7082(8) 0.1277(3) 0.028(2) Uani 1 1 d . . .
H22 H 0.4354 0.6467 0.1516 0.033 Uiso 1 1 d R . .
C22 C 0.4494(3) 0.8056(8) 0.1174(3) 0.027(2) Uani 1 1 d . . .
H22 H 0.4716 0.8443 0.1382 0.032 Uiso 1 1 d R . .
C23 C 0.4548(3) 0.8484(9) 0.0742(3) 0.032(3) Uani 1 1 d . . .
H23A H 0.4755 0.8016 0.0604 0.039 Uiso 1 1 calc R . .
H23B H 0.4648 0.9277 0.0754 0.039 Uiso 1 1 calc R . .
C24 C 0.4163(3) 0.8461(10) 0.0475(4) 0.042(3) Uani 1 1 d . . .
H24A H 0.4181 0.9070 0.0264 0.051 Uiso 1 1 calc R . .
H24B H 0.4150 0.7723 0.0327 0.051 Uiso 1 1 calc R . .
C25 C 0.4242(4) 1.1034(9) 0.1185(4) 0.056(4) Uani 1 1 d . . .
C26 C 0.4406(6) 1.2172(11) 0.1112(6) 0.126(9) Uani 1 1 d . . .
H26A H 0.4307 1.2461 0.0845 0.189 Uiso 1 1 calc R . .
H26B H 0.4699 1.2132 0.1106 0.189 Uiso 1 1 calc R . .
H26C H 0.4321 1.2684 0.1335 0.189 Uiso 1 1 calc R . .
C27 C 0.4399(3) 0.7857(9) 0.2288(3) 0.035(3) Uani 1 1 d . . .
H27A H 0.4480 0.8061 0.2571 0.053 Uiso 1 1 calc R . .
H27B H 0.4638 0.7777 0.2115 0.053 Uiso 1 1 calc R . .
H27C H 0.4253 0.7135 0.2292 0.053 Uiso 1 1 calc R . .
C28 C 0.3699(3) 0.9130(8) 0.2468(3) 0.031(2) Uani 1 1 d . . .
H28A H 0.3532 0.8444 0.2477 0.047 Uiso 1 1 calc R . .
H28B H 0.3533 0.9791 0.2399 0.047 Uiso 1 1 calc R . .
H28C H 0.3825 0.9247 0.2740 0.047 Uiso 1 1 calc R . .
C29 C 0.4387(3) 1.0235(9) 0.2143(4) 0.039(3) Uani 1 1 d . . .
H29A H 0.4226 1.0907 0.2072 0.058 Uiso 1 1 calc R . .
H29B H 0.4620 1.0194 0.1960 0.058 Uiso 1 1 calc R . .
H29C H 0.4477 1.0290 0.2432 0.058 Uiso 1 1 calc R . .
C30 C 0.4214(3) 0.3492(8) 0.9015(4) 0.040(3) Uani 1 1 d . . .
H30 H 0.4268 0.2775 0.8906 0.048 Uiso 1 1 d R . .
C31 C 0.4318(3) 0.3771(8) 0.9415(4) 0.031(2) Uani 1 1 d . . .
C32 C 0.4205(3) 0.4918(8) 0.9532(4) 0.038(3) Uani 1 1 d . . .
H32 H 0.4229 0.5243 0.9808 0.045 Uiso 1 1 d R . .
C33 C 0.4028(3) 0.5569(8) 0.9230(3) 0.031(3) Uani 1 1 d . . .
C34 C 0.4534(3) 0.2989(8) 0.9701(4) 0.032(3) Uani 1 1 d . . .
C35 C 0.4446(3) 0.1824(9) 0.9720(4) 0.047(3) Uani 1 1 d . . .
H35 H 0.4244 0.1504 0.9547 0.057 Uiso 1 1 calc R . .
C36 C 0.4662(4) 0.1133(10) 1.0000(4) 0.054(4) Uani 1 1 d . . .
H36 H 0.4599 0.0345 1.0014 0.065 Uiso 1 1 calc R . .
C37 C 0.4958(4) 0.1547(11) 1.0250(4) 0.057(4) Uani 1 1 d . . .
H37 H 0.5104 0.1065 1.0433 0.068 Uiso 1 1 calc R . .
C38 C 0.5036(4) 0.2682(10) 1.0225(4) 0.050(3) Uani 1 1 d . . .
H38 H 0.5237 0.2999 1.0399 0.060 Uiso 1 1 calc R . .
C39 C 0.4833(4) 0.3389(8) 0.9955(4) 0.042(3) Uani 1 1 d . . .
H39 H 0.4902 0.4174 0.9944 0.050 Uiso 1 1 calc R . .
C40 C 0.3864(3) 0.6703(8) 0.9338(3) 0.030(2) Uani 1 1 d . . .
C41 C 0.4011(3) 0.7725(8) 0.9169(3) 0.032(3) Uani 1 1 d . . .
H41 H 0.4212 0.7691 0.8962 0.038 Uiso 1 1 calc R . .
C42 C 0.3874(3) 0.8767(8) 0.9294(4) 0.042(3) Uani 1 1 d . . .
H42 H 0.3987 0.9445 0.9183 0.050 Uiso 1 1 calc R . .
C43 C 0.3568(4) 0.8830(10) 0.9583(4) 0.047(3) Uani 1 1 d . . .
H43 H 0.3467 0.9551 0.9666 0.056 Uiso 1 1 calc R . .
C44 C 0.3409(3) 0.7843(10) 0.9751(4) 0.042(3) Uani 1 1 d . . .
H44 H 0.3199 0.7884 0.9948 0.050 Uiso 1 1 calc R . .
C45 C 0.3560(3) 0.6793(9) 0.9629(3) 0.037(3) Uani 1 1 d . . .
H45 H 0.3453 0.6119 0.9748 0.044 Uiso 1 1 calc R . .
C46 C 0.3254(3) 0.4692(11) 0.8760(4) 0.044(3) Uani 1 1 d . . .
H46 H 0.3176 0.5253 0.8963 0.053 Uiso 1 1 d R . .
C47 C 0.3409(3) 0.3832(10) 0.8994(4) 0.041(3) Uani 1 1 d . . .
H47 H 0.3397 0.3980 0.9292 0.049 Uiso 1 1 d R . .
C48 C 0.3394(4) 0.2566(10) 0.8884(4) 0.052(3) Uani 1 1 d . . .
H48A H 0.3118 0.2284 0.8926 0.063 Uiso 1 1 calc R . .
H48B H 0.3572 0.2144 0.9076 0.063 Uiso 1 1 calc R . .
C49 C 0.3520(4) 0.2310(10) 0.8437(4) 0.055(4) Uani 1 1 d . . .
H49A H 0.3278 0.2309 0.8259 0.066 Uiso 1 1 calc R . .
H49B H 0.3637 0.1535 0.8427 0.066 Uiso 1 1 calc R . .
C50 C 0.3825(3) 0.3155(10) 0.8253(4) 0.040(3) Uani 1 1 d . . .
H50 H 0.4090 0.3048 0.8242 0.048 Uiso 1 1 d R . .
C51 C 0.3723(3) 0.4084(10) 0.8035(4) 0.037(3) Uani 1 1 d . . .
H51 H 0.3883 0.4514 0.7870 0.045 Uiso 1 1 d R . .
C52 C 0.3298(3) 0.4490(12) 0.7963(4) 0.055(4) Uani 1 1 d . . .
H52A H 0.3170 0.3988 0.7755 0.066 Uiso 1 1 calc R . .
H52B H 0.3307 0.5268 0.7845 0.066 Uiso 1 1 calc R . .
C53 C 0.3036(3) 0.4512(12) 0.8352(4) 0.055(4) Uani 1 1 d . . .
H53A H 0.2836 0.5127 0.8319 0.066 Uiso 1 1 calc R . .
H53B H 0.2889 0.3782 0.8368 0.066 Uiso 1 1 calc R . .
C54 C 0.3694(3) 0.7059(10) 0.8220(3) 0.034(3) Uani 1 1 d . . .
C55 C 0.3632(4) 0.8131(11) 0.7997(5) 0.066(4) Uani 1 1 d . . .
H55A H 0.3866 0.8624 0.8036 0.098 Uiso 1 1 calc R . .
H55B H 0.3394 0.8514 0.8103 0.098 Uiso 1 1 calc R . .
H55C H 0.3596 0.7973 0.7700 0.098 Uiso 1 1 calc R . .
C56 C 0.4629(3) 0.6348(8) 0.8141(4) 0.042(3) Uani 1 1 d . . .
H56A H 0.4902 0.6392 0.8031 0.063 Uiso 1 1 calc R . .
H56B H 0.4575 0.7023 0.8310 0.063 Uiso 1 1 calc R . .
H56C H 0.4437 0.6315 0.7910 0.063 Uiso 1 1 calc R . .
C57 C 0.4789(3) 0.3980(8) 0.8127(3) 0.036(3) Uani 1 1 d . . .
H57A H 0.5066 0.4178 0.8056 0.054 Uiso 1 1 calc R . .
H57B H 0.4629 0.3915 0.7873 0.054 Uiso 1 1 calc R . .
H57C H 0.4786 0.3251 0.8276 0.054 Uiso 1 1 calc R . .
C58 C 0.4961(3) 0.5278(9) 0.8852(3) 0.036(3) Uani 1 1 d . . .
H58A H 0.5223 0.5372 0.8721 0.054 Uiso 1 1 calc R . .
H58B H 0.4967 0.4609 0.9034 0.054 Uiso 1 1 calc R . .
H58C H 0.4899 0.5958 0.9016 0.054 Uiso 1 1 calc R . .
O1 O 0.2478(4) 0.6958(11) 0.9372(5) 0.052(4) Uani 0.50 1 d PDU . .
C59 C 0.2571(4) 0.7861(11) 0.9211(4) 0.041(4) Uani 0.50 1 d PDU . .
C60 C 0.2452(6) 0.8934(12) 0.9401(6) 0.050(5) Uani 0.50 1 d PDU . .
H60A H 0.2445 0.8843 0.9703 0.075 Uiso 0.50 1 calc PR . .
H60B H 0.2186 0.9152 0.9300 0.075 Uiso 0.50 1 calc PR . .
H60C H 0.2646 0.9528 0.9329 0.075 Uiso 0.50 1 calc PR . .
C61 C 0.2819(5) 0.7885(15) 0.8843(5) 0.040(4) Uani 0.50 1 d PDU . .
H61A H 0.3065 0.7451 0.8894 0.059 Uiso 0.50 1 calc PR . .
H61B H 0.2888 0.8676 0.8776 0.059 Uiso 0.50 1 calc PR . .
H61C H 0.2673 0.7545 0.8610 0.059 Uiso 0.50 1 calc PR . .
O2 O 0.3079(7) 0.208(2) -0.0100(8) 0.133(7) Uani 0.50 1 d PDU . .
C62 C 0.3277(7) 0.2747(19) 0.0104(7) 0.129(8) Uani 0.50 1 d PDU . .
C63 C 0.3158(10) 0.3936(19) 0.0131(11) 0.130(8) Uani 0.50 1 d PDU . .
H63A H 0.3092 0.4219 -0.0147 0.195 Uiso 0.50 1 calc PR . .
H63B H 0.3380 0.4386 0.0246 0.195 Uiso 0.50 1 calc PR . .
H63C H 0.2924 0.4006 0.0310 0.195 Uiso 0.50 1 calc PR . .
C64 C 0.3620(8) 0.235(3) 0.0340(11) 0.140(9) Uani 0.50 1 d PDU . .
H64A H 0.3552 0.1643 0.0482 0.210 Uiso 0.50 1 calc PR . .
H64B H 0.3695 0.2933 0.0545 0.210 Uiso 0.50 1 calc PR . .
H64C H 0.3845 0.2222 0.0152 0.210 Uiso 0.50 1 calc PR . .
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 C1 2.053(9) . ?
Ir1 C4 2.061(9) . ?
Ir1 N1 2.100(8) . ?
Ir1 C17 2.260(11) . ?
Ir1 C18 2.296(10) . ?
Ir1 P1 2.305(3) . ?
Ir1 C21 2.332(9) . ?
Ir1 C22 2.336(8) . ?
Ir2 C30 2.025(12) . ?
Ir2 C33 2.061(11) . ?
Ir2 N2 2.093(9) . ?
Ir2 C47 2.283(10) . ?
Ir2 C46 2.293(10) . ?
Ir2 C51 2.316(11) . ?
Ir2 P2 2.317(2) . ?
Ir2 C50 2.319(10) . ?
P1 C27 1.798(10) . ?
P1 C28 1.813(9) . ?
P1 C29 1.821(10) . ?
P2 C56 1.806(10) . ?
P2 C57 1.813(9) . ?
P2 C58 1.813(10) . ?
B1 F1 1.357(15) . ?
B1 F4 1.362(14) . ?
B1 F3 1.364(14) . ?
B1 F2 1.392(13) . ?
B2 F7A 1.321(8) . ?
B2 F8B 1.329(9) . ?
B2 F5 1.379(8) . ?
B2 F6B 1.388(9) . ?
B2 F6A 1.394(8) . ?
B2 F8A 1.404(8) . ?
B2 F7B 1.405(8) . ?
N1 C25 1.111(12) . ?
N2 C54 1.133(12) . ?
C1 C2 1.339(12) . ?
C1 H1 1.0337 . ?
C2 C3 1.442(12) . ?
C2 C5 1.494(12) . ?
C3 C4 1.337(12) . ?
C3 H3 0.9207 . ?
C4 C11 1.500(13) . ?
C5 C10 1.375(12) . ?
C5 C6 1.409(12) . ?
C6 C7 1.390(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.376(15) . ?
C11 C12 1.384(14) . ?
C12 C13 1.376(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.368(12) . ?
C17 C24 1.523(13) . ?
C17 H17 1.0610 . ?
C18 C19 1.493(12) . ?
C18 H18 0.8669 . ?
C19 C20 1.540(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.370(13) . ?
C21 H22 1.0763 . ?
C22 C23 1.493(13) . ?
C22 H22 1.0940 . ?
C23 C24 1.543(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.462(15) . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.371(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.449(13) . ?
C31 C34 1.487(14) . ?
C32 C33 1.371(15) . ?
C32 H32 0.9696 . ?
C33 C40 1.482(13) . ?
C34 C39 1.371(15) . ?
C34 C35 1.401(13) . ?
C35 C36 1.409(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.359(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(15) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.389(13) . ?
C40 C41 1.408(13) . ?
C41 C42 1.368(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(14) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.359(16) . ?
C46 C53 1.515(16) . ?
C46 H46 0.9645 . ?
C47 C48 1.528(15) . ?
C47 H47 0.9800 . ?
C48 C49 1.535(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.542(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.341(15) . ?
C50 H50 0.8941 . ?
C51 C52 1.513(15) . ?
C51 H51 0.9095 . ?
C52 C53 1.532(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.464(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1 C59 1.221(8) . ?
C59 C61 1.452(9) . ?
C59 C60 1.456(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O2 C62 1.218(9) . ?
C62 C64 1.446(9) . ?
C62 C63 1.454(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
