#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/00/7100057.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_7100057
loop_
_publ_author_name
'P.W.N.M.Van Leeuwen'
'Maria Caporali'
'Christian Mueller'
'Anthony L. Spek'
'Bastiaan B. P. Staal'
'D.M. Tooke'
_publ_section_title
;
New diphosphine ligands based on diphenyl ether for
the Pd-catalyzed CO/ethene copolymerization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503764f
_journal_year                    2005
_chemical_formula_moiety         'C70 H96 Cl2 O P2 Pd'
_chemical_formula_sum            'C70 H96 Cl2 O P2 Pd'
_chemical_formula_weight         1192.71
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   25.241(3)
_cell_length_b                   20.053(4)
_cell_length_c                   26.004(2)
_cell_measurement_temperature    150(2)
_cell_volume                     13162(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.204
_cod_database_code               7100057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Pd1 Pd 0.174530(10) 0.145299(12) 0.089428(10) 0.01912(9) Uani 1 1 d . . .
Cl1 Cl 0.15625(4) 0.04975(4) 0.04005(4) 0.0315(2) Uani 1 1 d . . .
Cl2 Cl 0.26072(4) 0.10881(5) 0.10497(4) 0.0341(3) Uani 1 1 d . . .
P1 P 0.09554(4) 0.18447(4) 0.06019(4) 0.0199(2) Uani 1 1 d . . .
P2 P 0.18529(3) 0.21779(4) 0.15421(4) 0.0194(2) Uani 1 1 d . . .
O1 O 0.08843(9) 0.14076(11) 0.17058(8) 0.0212(6) Uani 1 1 d . . .
C1 C 0.09199(14) 0.18316(16) -0.01007(13) 0.0211(9) Uani 1 1 d . . .
C2 C 0.04629(14) 0.20609(17) -0.03459(14) 0.0252(9) Uani 1 1 d . . .
H2 H 0.0173 0.2214 -0.0145 0.030 Uiso 1 1 calc R . .
C3 C 0.04232(14) 0.20689(18) -0.08787(14) 0.0277(9) Uani 1 1 d . . .
C4 C 0.08545(15) 0.18403(18) -0.11581(15) 0.0307(10) Uani 1 1 d . . .
H4 H 0.0828 0.1828 -0.1522 0.037 Uiso 1 1 calc R . .
C5 C 0.13247(15) 0.16279(17) -0.09320(15) 0.0278(9) Uani 1 1 d . A .
C6 C 0.13503(15) 0.16398(16) -0.03966(14) 0.0242(9) Uani 1 1 d . . .
H6 H 0.1670 0.1514 -0.0231 0.029 Uiso 1 1 calc R . .
C7 C 0.17852(15) 0.13540(18) -0.12538(14) 0.0317(10) Uani 1 1 d . . .
C8 C 0.1762(10) 0.0633(9) -0.1213(9) 0.049(6) Uani 0.40(2) 1 d PD A 1
H8A H 0.2034 0.0435 -0.1434 0.073 Uiso 0.40(2) 1 calc PR A 1
H8B H 0.1412 0.0477 -0.1323 0.073 Uiso 0.40(2) 1 calc PR A 1
H8C H 0.1824 0.0500 -0.0856 0.073 Uiso 0.40(2) 1 calc PR A 1
C9 C 0.1700(8) 0.1552(11) -0.1837(6) 0.044(5) Uani 0.40(2) 1 d PD A 1
H9A H 0.1632 0.2032 -0.1862 0.066 Uiso 0.40(2) 1 calc PR A 1
H9B H 0.1398 0.1306 -0.1977 0.066 Uiso 0.40(2) 1 calc PR A 1
H9C H 0.2020 0.1442 -0.2034 0.066 Uiso 0.40(2) 1 calc PR A 1
C10 C 0.2291(5) 0.1661(12) -0.1080(7) 0.042(5) Uani 0.40(2) 1 d PD A 1
H10A H 0.2356 0.1542 -0.0720 0.064 Uiso 0.40(2) 1 calc PR A 1
H10B H 0.2267 0.2147 -0.1112 0.064 Uiso 0.40(2) 1 calc PR A 1
H10C H 0.2583 0.1497 -0.1294 0.064 Uiso 0.40(2) 1 calc PR A 1
C8A C 0.1645(7) 0.0661(8) -0.1466(7) 0.062(5) Uani 0.60(2) 1 d PD A 2
H8D H 0.1949 0.0481 -0.1655 0.093 Uiso 0.60(2) 1 calc PR A 2
H8E H 0.1341 0.0698 -0.1699 0.093 Uiso 0.60(2) 1 calc PR A 2
H8F H 0.1556 0.0362 -0.1181 0.093 Uiso 0.60(2) 1 calc PR A 2
C9A C 0.1944(7) 0.1801(7) -0.1698(6) 0.064(5) Uani 0.60(2) 1 d PD A 2
H9D H 0.2069 0.2230 -0.1565 0.095 Uiso 0.60(2) 1 calc PR A 2
H9E H 0.1637 0.1874 -0.1922 0.095 Uiso 0.60(2) 1 calc PR A 2
H9F H 0.2228 0.1587 -0.1895 0.095 Uiso 0.60(2) 1 calc PR A 2
C10A C 0.2301(4) 0.1226(10) -0.0926(4) 0.056(4) Uani 0.60(2) 1 d PD A 2
H10D H 0.2590 0.1089 -0.1154 0.084 Uiso 0.60(2) 1 calc PR A 2
H10E H 0.2233 0.0873 -0.0674 0.084 Uiso 0.60(2) 1 calc PR A 2
H10F H 0.2401 0.1636 -0.0746 0.084 Uiso 0.60(2) 1 calc PR A 2
C11 C -0.00730(15) 0.2325(2) -0.11548(15) 0.0395(11) Uani 1 1 d . . .
C12 C -0.04549(17) 0.2670(3) -0.07828(18) 0.0683(16) Uani 1 1 d . . .
H12A H -0.0582 0.2346 -0.0529 0.102 Uiso 1 1 calc R . .
H12B H -0.0757 0.2850 -0.0975 0.102 Uiso 1 1 calc R . .
H12C H -0.0270 0.3034 -0.0606 0.102 Uiso 1 1 calc R . .
C13 C -0.0348(2) 0.1740(3) -0.1414(2) 0.0795(18) Uani 1 1 d . . .
H13A H -0.0105 0.1532 -0.1660 0.119 Uiso 1 1 calc R . .
H13B H -0.0664 0.1899 -0.1595 0.119 Uiso 1 1 calc R . .
H13C H -0.0452 0.1412 -0.1153 0.119 Uiso 1 1 calc R . .
C14 C 0.00820(17) 0.2851(2) -0.15568(16) 0.0525(13) Uani 1 1 d . . .
H14A H 0.0262 0.3223 -0.1386 0.079 Uiso 1 1 calc R . .
H14B H -0.0237 0.3015 -0.1730 0.079 Uiso 1 1 calc R . .
H14C H 0.0320 0.2650 -0.1811 0.079 Uiso 1 1 calc R . .
C15 C 0.01279(14) 0.27275(17) 0.08261(13) 0.0222(9) Uani 1 1 d . . .
H15 H -0.0074 0.2335 0.0885 0.027 Uiso 1 1 calc R . .
C16 C -0.01209(14) 0.33423(17) 0.08476(13) 0.0250(9) Uani 1 1 d . . .
C17 C 0.01925(15) 0.39078(18) 0.07742(13) 0.0268(9) Uani 1 1 d . . .
H17 H 0.0029 0.4334 0.0791 0.032 Uiso 1 1 calc R . .
C18 C 0.07313(14) 0.38748(17) 0.06773(13) 0.0238(9) Uani 1 1 d . . .
C19 C 0.09634(14) 0.32424(17) 0.06445(13) 0.0211(8) Uani 1 1 d . . .
H19 H 0.1330 0.3204 0.0569 0.025 Uiso 1 1 calc R . .
C20 C 0.06642(14) 0.26698(16) 0.07205(12) 0.0196(8) Uani 1 1 d . . .
C21 C -0.07182(14) 0.34152(18) 0.09424(15) 0.0316(10) Uani 1 1 d . . .
C22 C -0.08201(17) 0.3904(2) 0.13828(17) 0.0564(13) Uani 1 1 d . . .
H22A H -0.1201 0.3927 0.1452 0.085 Uiso 1 1 calc R . .
H22B H -0.0689 0.4347 0.1287 0.085 Uiso 1 1 calc R . .
H22C H -0.0635 0.3750 0.1692 0.085 Uiso 1 1 calc R . .
C23 C -0.09749(15) 0.2758(2) 0.10819(18) 0.0472(12) Uani 1 1 d . . .
H23A H -0.0929 0.2441 0.0798 0.071 Uiso 1 1 calc R . .
H23B H -0.1354 0.2827 0.1145 0.071 Uiso 1 1 calc R . .
H23C H -0.0808 0.2578 0.1393 0.071 Uiso 1 1 calc R . .
C24 C -0.09774(16) 0.3680(2) 0.04536(17) 0.0546(13) Uani 1 1 d . . .
H24A H -0.0934 0.3354 0.0176 0.082 Uiso 1 1 calc R . .
H24B H -0.0809 0.4101 0.0355 0.082 Uiso 1 1 calc R . .
H24C H -0.1356 0.3755 0.0516 0.082 Uiso 1 1 calc R . .
C25 C 0.10675(14) 0.45040(17) 0.05906(14) 0.0279(9) Uani 1 1 d . . .
C26 C 0.07650(17) 0.51487(17) 0.07107(16) 0.0424(11) Uani 1 1 d . . .
H26A H 0.0459 0.5187 0.0480 0.064 Uiso 1 1 calc R . .
H26B H 0.1000 0.5532 0.0661 0.064 Uiso 1 1 calc R . .
H26C H 0.0642 0.5139 0.1068 0.064 Uiso 1 1 calc R . .
C27 C 0.12335(16) 0.45176(19) 0.00273(15) 0.0398(11) Uani 1 1 d . . .
H27A H 0.1413 0.4099 -0.0060 0.060 Uiso 1 1 calc R . .
H27B H 0.1475 0.4892 -0.0031 0.060 Uiso 1 1 calc R . .
H27C H 0.0919 0.4570 -0.0190 0.060 Uiso 1 1 calc R . .
C28 C 0.15581(16) 0.44898(19) 0.09329(16) 0.0419(11) Uani 1 1 d . . .
H28A H 0.1449 0.4481 0.1295 0.063 Uiso 1 1 calc R . .
H28B H 0.1772 0.4889 0.0869 0.063 Uiso 1 1 calc R . .
H28C H 0.1768 0.4091 0.0855 0.063 Uiso 1 1 calc R . .
C29 C 0.21367(13) 0.18137(16) 0.21241(13) 0.0197(8) Uani 1 1 d . . .
C30 C 0.26818(14) 0.17748(17) 0.21805(14) 0.0236(9) Uani 1 1 d . . .
H30 H 0.2905 0.1941 0.1916 0.028 Uiso 1 1 calc R . .
C31 C 0.29081(14) 0.14965(17) 0.26178(14) 0.0256(9) Uani 1 1 d . . .
C32 C 0.25706(15) 0.12452(17) 0.29929(14) 0.0269(9) Uani 1 1 d . . .
H32 H 0.2720 0.1055 0.3294 0.032 Uiso 1 1 calc R . .
C33 C 0.20224(14) 0.12624(16) 0.29438(13) 0.0222(9) Uani 1 1 d . . .
C34 C 0.18097(14) 0.15536(15) 0.25066(13) 0.0205(8) Uani 1 1 d . . .
H34 H 0.1436 0.1576 0.2467 0.025 Uiso 1 1 calc R . .
C35 C 0.16596(15) 0.09837(17) 0.33706(13) 0.0285(9) Uani 1 1 d . . .
C36 C 0.19043(16) 0.03705(18) 0.36286(15) 0.0370(10) Uani 1 1 d . . .
H36A H 0.1985 0.0033 0.3367 0.056 Uiso 1 1 calc R . .
H36B H 0.1653 0.0186 0.3879 0.056 Uiso 1 1 calc R . .
H36C H 0.2232 0.0500 0.3805 0.056 Uiso 1 1 calc R . .
C37 C 0.11210(15) 0.0773(2) 0.31549(15) 0.0382(11) Uani 1 1 d . . .
H37A H 0.0939 0.1164 0.3013 0.057 Uiso 1 1 calc R . .
H37B H 0.0906 0.0580 0.3431 0.057 Uiso 1 1 calc R . .
H37C H 0.1173 0.0441 0.2883 0.057 Uiso 1 1 calc R . .
C38 C 0.15714(18) 0.1527(2) 0.37731(15) 0.0452(12) Uani 1 1 d . . .
H38A H 0.1913 0.1661 0.3919 0.068 Uiso 1 1 calc R . .
H38B H 0.1343 0.1355 0.4047 0.068 Uiso 1 1 calc R . .
H38C H 0.1402 0.1913 0.3611 0.068 Uiso 1 1 calc R . .
C39 C 0.35139(14) 0.14459(19) 0.26512(16) 0.0359(10) Uani 1 1 d . . .
C40 C 0.37032(17) 0.0945(2) 0.2249(2) 0.0710(17) Uani 1 1 d . . .
H40A H 0.3584 0.1087 0.1908 0.107 Uiso 1 1 calc R . .
H40B H 0.3556 0.0504 0.2327 0.107 Uiso 1 1 calc R . .
H40C H 0.4091 0.0922 0.2255 0.107 Uiso 1 1 calc R . .
C41 C 0.37587(15) 0.2125(2) 0.25401(17) 0.0435(12) Uani 1 1 d . . .
H41A H 0.3667 0.2263 0.2190 0.065 Uiso 1 1 calc R . .
H41B H 0.4145 0.2095 0.2573 0.065 Uiso 1 1 calc R . .
H41C H 0.3622 0.2453 0.2786 0.065 Uiso 1 1 calc R . .
C42 C 0.36945(17) 0.1225(2) 0.31874(18) 0.0575(14) Uani 1 1 d . . .
H42A H 0.4082 0.1239 0.3206 0.086 Uiso 1 1 calc R . .
H42B H 0.3572 0.0769 0.3253 0.086 Uiso 1 1 calc R . .
H42C H 0.3545 0.1526 0.3447 0.086 Uiso 1 1 calc R . .
C43 C 0.22847(13) 0.28608(16) 0.13658(13) 0.0197(8) Uani 1 1 d . . .
C44 C 0.24384(13) 0.29013(16) 0.08525(14) 0.0223(9) Uani 1 1 d . . .
H44 H 0.2311 0.2578 0.0616 0.027 Uiso 1 1 calc R . .
C45 C 0.27721(14) 0.34016(17) 0.06781(14) 0.0241(9) Uani 1 1 d . . .
C46 C 0.29500(14) 0.38649(17) 0.10443(14) 0.0256(9) Uani 1 1 d . . .
H46 H 0.3171 0.4220 0.0933 0.031 Uiso 1 1 calc R . .
C47 C 0.28182(13) 0.38280(17) 0.15606(13) 0.0214(9) Uani 1 1 d . . .
C48 C 0.24821(14) 0.33178(16) 0.17159(13) 0.0216(9) Uani 1 1 d . . .
H48 H 0.2386 0.3282 0.2068 0.026 Uiso 1 1 calc R . .
C49 C 0.30156(14) 0.43344(17) 0.19563(13) 0.0251(9) Uani 1 1 d . . .
C50 C 0.34194(16) 0.48199(19) 0.17321(15) 0.0375(11) Uani 1 1 d . . .
H50A H 0.3724 0.4571 0.1600 0.056 Uiso 1 1 calc R . .
H50B H 0.3537 0.5128 0.2001 0.056 Uiso 1 1 calc R . .
H50C H 0.3256 0.5073 0.1451 0.056 Uiso 1 1 calc R . .
C51 C 0.32792(16) 0.39652(18) 0.24036(14) 0.0361(10) Uani 1 1 d . . .
H51A H 0.3020 0.3670 0.2568 0.054 Uiso 1 1 calc R . .
H51B H 0.3410 0.4289 0.2656 0.054 Uiso 1 1 calc R . .
H51C H 0.3576 0.3700 0.2274 0.054 Uiso 1 1 calc R . .
C52 C 0.25392(16) 0.47364(18) 0.21534(15) 0.0376(10) Uani 1 1 d . . .
H52A H 0.2376 0.4977 0.1866 0.056 Uiso 1 1 calc R . .
H52B H 0.2659 0.5056 0.2414 0.056 Uiso 1 1 calc R . .
H52C H 0.2279 0.4432 0.2306 0.056 Uiso 1 1 calc R . .
C53 C 0.29494(15) 0.34492(18) 0.01177(14) 0.0307(10) Uani 1 1 d . . .
C54 C 0.27714(19) 0.2858(2) -0.01981(16) 0.0592(14) Uani 1 1 d . . .
H54A H 0.2937 0.2451 -0.0064 0.089 Uiso 1 1 calc R . .
H54B H 0.2876 0.2923 -0.0557 0.089 Uiso 1 1 calc R . .
H54C H 0.2385 0.2815 -0.0177 0.089 Uiso 1 1 calc R . .
C55 C 0.27096(17) 0.4083(2) -0.01264(16) 0.0494(12) Uani 1 1 d . . .
H55A H 0.2322 0.4052 -0.0122 0.074 Uiso 1 1 calc R . .
H55B H 0.2833 0.4124 -0.0482 0.074 Uiso 1 1 calc R . .
H55C H 0.2822 0.4475 0.0070 0.074 Uiso 1 1 calc R . .
C56 C 0.35490(16) 0.3517(2) 0.00935(16) 0.0490(12) Uani 1 1 d . . .
H56A H 0.3658 0.3919 0.0280 0.074 Uiso 1 1 calc R . .
H56B H 0.3661 0.3550 -0.0266 0.074 Uiso 1 1 calc R . .
H56C H 0.3714 0.3124 0.0252 0.074 Uiso 1 1 calc R . .
C57 C 0.12306(13) 0.25069(17) 0.17869(12) 0.0191(8) Uani 1 1 d . . .
C58 C 0.11521(14) 0.31688(17) 0.19251(13) 0.0231(9) Uani 1 1 d . . .
H58 H 0.1439 0.3473 0.1892 0.028 Uiso 1 1 calc R . .
C59 C 0.06708(15) 0.34022(17) 0.21091(13) 0.0270(9) Uani 1 1 d . . .
C60 C 0.02579(15) 0.29471(19) 0.21610(13) 0.0294(10) Uani 1 1 d . . .
H60 H -0.0074 0.3095 0.2290 0.035 Uiso 1 1 calc R . .
C61 C 0.03213(14) 0.22869(18) 0.20297(13) 0.0252(9) Uani 1 1 d . . .
H61 H 0.0038 0.1980 0.2072 0.030 Uiso 1 1 calc R . .
C62 C 0.08013(14) 0.20755(17) 0.18352(13) 0.0194(8) Uani 1 1 d . . .
C63 C 0.05898(16) 0.41274(18) 0.22350(15) 0.0401(11) Uani 1 1 d . . .
H63A H 0.0933 0.4334 0.2311 0.060 Uiso 1 1 calc R . .
H63B H 0.0357 0.4167 0.2535 0.060 Uiso 1 1 calc R . .
H63C H 0.0427 0.4353 0.1941 0.060 Uiso 1 1 calc R . .
C64 C 0.05055(13) 0.11046(16) 0.13890(14) 0.0207(9) Uani 1 1 d . . .
C65 C 0.01980(14) 0.06113(17) 0.16012(14) 0.0267(9) Uani 1 1 d . . .
H65 H 0.0232 0.0503 0.1955 0.032 Uiso 1 1 calc R . .
C66 C -0.01609(14) 0.02740(18) 0.12962(15) 0.0287(9) Uani 1 1 d . . .
H66 H -0.0369 -0.0072 0.1443 0.034 Uiso 1 1 calc R . .
C67 C -0.02228(13) 0.04291(17) 0.07838(14) 0.0256(9) Uani 1 1 d . . .
C68 C 0.00954(13) 0.09263(16) 0.05783(14) 0.0234(9) Uani 1 1 d . . .
H68 H 0.0056 0.1039 0.0226 0.028 Uiso 1 1 calc R . .
C69 C 0.04705(13) 0.12662(15) 0.08711(13) 0.0189(8) Uani 1 1 d . . .
C70 C -0.06238(15) 0.00718(19) 0.04577(15) 0.0357(10) Uani 1 1 d . . .
H70A H -0.0614 -0.0406 0.0535 0.053 Uiso 1 1 calc R . .
H70B H -0.0541 0.0142 0.0093 0.053 Uiso 1 1 calc R . .
H70C H -0.0978 0.0246 0.0532 0.053 Uiso 1 1 calc 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
Pd1 P2 2.2416(10) . ?
Pd1 P1 2.2738(10) . ?
Pd1 Cl2 2.3306(10) . ?
Pd1 Cl1 2.3523(10) . ?
P1 C69 1.826(3) . ?
P1 C1 1.830(4) . ?
P1 C20 1.837(3) . ?
P2 C43 1.809(3) . ?
P2 C57 1.819(3) . ?
P2 C29 1.827(3) . ?
O1 C62 1.397(4) . ?
O1 C64 1.401(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 C11 1.532(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 C7 1.534(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.450(18) . ?
C7 C10 1.487(13) . ?
C7 C9A 1.516(11) . ?
C7 C8A 1.537(14) . ?
C7 C10A 1.578(11) . ?
C7 C9 1.583(14) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C13 1.519(6) . ?
C11 C12 1.531(6) . ?
C11 C14 1.536(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.385(5) . ?
C15 C20 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C21 1.535(5) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(5) . ?
C18 C25 1.537(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C21 C23 1.513(5) . ?
C21 C24 1.525(5) . ?
C21 C22 1.529(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(5) . ?
C25 C28 1.525(5) . ?
C25 C26 1.534(5) . ?
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 C30 1.386(5) . ?
C29 C34 1.394(5) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 C39 1.535(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 C35 1.544(5) . ?
C34 H34 0.9500 . ?
C35 C38 1.527(5) . ?
C35 C37 1.530(5) . ?
C35 C36 1.531(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.523(5) . ?
C39 C40 1.526(6) . ?
C39 C42 1.532(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.385(5) . ?
C43 C44 1.392(5) . ?
C44 C45 1.386(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(5) . ?
C45 C53 1.527(5) . ?
C46 C47 1.385(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(5) . ?
C47 C49 1.529(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.525(5) . ?
C49 C51 1.531(5) . ?
C49 C52 1.536(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.511(5) . ?
C53 C56 1.521(5) . ?
C53 C55 1.544(5) . ?
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 . ?
C57 C58 1.390(5) . ?
C57 C62 1.392(5) . ?
C58 C59 1.387(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(5) . ?
C59 C63 1.505(5) . ?
C60 C61 1.377(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.373(5) . ?
C64 C69 1.388(5) . ?
C65 C66 1.381(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.387(5) . ?
C67 C70 1.502(5) . ?
C68 C69 1.393(5) . ?
C68 H68 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
