#------------------------------------------------------------------------------
#$Date: 2018-08-20 00:46:13 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060983.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_4060983
loop_
_publ_author_name
'Zhou, Shaolin'
'Liu, Dongyun'
'Liu, Yuanhong'
_publ_section_title
;
 Heterocyclized Carbometalation of Alkynes: Unexpected Formation of
 Eight-Membered Oxazirconacycles with an Intramolecularly Coordinated
 Isoquinoline Moiety
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5900
_journal_page_last               5902
_journal_paper_doi               10.1021/om049302q
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C76 H62 N2 O10 Zr2'
_chemical_formula_weight         1345.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.655(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.658(2)
_cell_length_b                   22.853(4)
_cell_length_c                   24.228(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6298(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.419
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Zr1 Zr 0.14072(5) 0.28721(2) 0.16569(2) 0.03987(17) Uani 1 1 d . . .
Zr2 Zr 0.51664(5) 0.15681(3) 0.98102(3) 0.0508(2) Uani 1 1 d . . .
O1 O 0.0264(3) 0.36223(15) 0.15345(17) 0.0508(12) Uani 1 1 d . . .
O2 O -0.1422(3) 0.40832(16) 0.15393(17) 0.0531(12) Uani 1 1 d . . .
O3 O -0.3948(4) 0.36240(18) 0.16809(19) 0.0687(15) Uani 1 1 d . . .
O4 O -0.2640(4) 0.38412(19) 0.24774(19) 0.0702(14) Uani 1 1 d . . .
O5 O 0.4052(3) 0.08796(17) 1.00072(17) 0.0575(13) Uani 1 1 d . . .
O6 O 0.2319(4) 0.04266(18) 0.99124(19) 0.0691(14) Uani 1 1 d . . .
O7 O -0.0058(4) 0.10739(19) 1.0001(2) 0.0721(14) Uani 1 1 d . . .
O8 O -0.0029(4) 0.07222(18) 0.91397(19) 0.0631(13) Uani 1 1 d . . .
O9 O 0.3761(6) 0.5119(3) 0.1739(3) 0.165(3) Uani 1 1 d . . .
O10 O 0.2291(5) 0.4884(2) 0.1026(2) 0.0943(18) Uani 1 1 d . . .
N1 N -0.0448(4) 0.2621(2) 0.18007(18) 0.0353(12) Uani 1 1 d . . .
N2 N 0.3201(4) 0.1847(2) 0.95908(18) 0.0423(13) Uani 1 1 d . . .
C1 C 0.1163(8) 0.2403(3) 0.0692(3) 0.069(2) Uani 1 1 d . . .
H1 H 0.0742 0.2056 0.0616 0.083 Uiso 1 1 calc R . .
C2 C 0.0690(8) 0.2959(4) 0.0604(3) 0.081(3) Uani 1 1 d . . .
H2 H -0.0096 0.3057 0.0469 0.097 Uiso 1 1 calc R . .
C3 C 0.1655(9) 0.3352(3) 0.0766(3) 0.080(3) Uani 1 1 d . . .
H3 H 0.1610 0.3758 0.0752 0.096 Uiso 1 1 calc R . .
C4 C 0.2671(7) 0.3029(4) 0.0947(3) 0.074(2) Uani 1 1 d . . .
H4 H 0.3422 0.3183 0.1070 0.088 Uiso 1 1 calc R . .
C5 C 0.2395(7) 0.2444(3) 0.0916(3) 0.067(2) Uani 1 1 d . . .
H5 H 0.2913 0.2135 0.1021 0.080 Uiso 1 1 calc R . .
C6 C 0.2350(7) 0.3636(3) 0.2384(3) 0.071(2) Uani 1 1 d . . .
H6 H 0.2125 0.4025 0.2319 0.085 Uiso 1 1 calc R . .
C7 C 0.3247(6) 0.3363(3) 0.2212(3) 0.068(2) Uani 1 1 d . . .
H7 H 0.3751 0.3538 0.2012 0.082 Uiso 1 1 calc R . .
C8 C 0.3294(6) 0.2786(3) 0.2380(3) 0.0572(19) Uani 1 1 d . . .
H8 H 0.3821 0.2509 0.2304 0.069 Uiso 1 1 calc R . .
C9 C 0.2449(6) 0.2688(3) 0.2674(3) 0.0544(19) Uani 1 1 d . . .
H9 H 0.2306 0.2336 0.2841 0.065 Uiso 1 1 calc R . .
C10 C 0.1823(5) 0.3220(3) 0.2681(3) 0.0586(19) Uani 1 1 d . . .
H10 H 0.1188 0.3282 0.2848 0.070 Uiso 1 1 calc R . .
C11 C -0.0770(6) 0.3657(3) 0.1610(2) 0.0429(17) Uani 1 1 d . . .
C12 C -0.1207(5) 0.3081(3) 0.1800(2) 0.0395(16) Uani 1 1 d . . .
C13 C -0.2227(5) 0.3027(3) 0.1980(2) 0.0403(16) Uani 1 1 d . . .
C14 C -0.2538(5) 0.2482(3) 0.2177(2) 0.0392(15) Uani 1 1 d . . .
C15 C -0.3541(5) 0.2413(3) 0.2414(3) 0.0515(18) Uani 1 1 d . . .
H15 H -0.4030 0.2732 0.2425 0.062 Uiso 1 1 calc R . .
C16 C -0.3801(5) 0.1892(3) 0.2624(3) 0.0586(19) Uani 1 1 d . . .
H16 H -0.4458 0.1856 0.2780 0.070 Uiso 1 1 calc R . .
C17 C -0.3058(5) 0.1403(3) 0.2604(3) 0.059(2) Uani 1 1 d . . .
H17 H -0.3234 0.1044 0.2746 0.071 Uiso 1 1 calc R . .
C18 C -0.2089(5) 0.1457(3) 0.2378(3) 0.0503(18) Uani 1 1 d . . .
H18 H -0.1622 0.1129 0.2366 0.060 Uiso 1 1 calc R . .
C19 C -0.1770(5) 0.1988(2) 0.2162(2) 0.0339(15) Uani 1 1 d . . .
C20 C -0.0712(5) 0.2085(2) 0.1960(2) 0.0339(14) Uani 1 1 d . . .
C21 C 0.0212(5) 0.1653(2) 0.1931(2) 0.0350(15) Uani 1 1 d . . .
C22 C 0.1228(5) 0.1860(2) 0.1825(2) 0.0385(15) Uani 1 1 d . . .
C23 C 0.2174(5) 0.1418(2) 0.1804(3) 0.0371(15) Uani 1 1 d . . .
C24 C 0.3101(5) 0.1317(2) 0.2268(3) 0.0462(17) Uani 1 1 d . . .
H24 H 0.3140 0.1533 0.2597 0.055 Uiso 1 1 calc R . .
C25 C 0.3953(5) 0.0909(3) 0.2252(3) 0.0538(19) Uani 1 1 d . . .
H25 H 0.4540 0.0840 0.2573 0.065 Uiso 1 1 calc R . .
C26 C 0.3947(5) 0.0602(3) 0.1763(3) 0.059(2) Uani 1 1 d . . .
H26 H 0.4545 0.0339 0.1743 0.071 Uiso 1 1 calc R . .
C27 C 0.3036(5) 0.0692(3) 0.1307(3) 0.0509(18) Uani 1 1 d . . .
H27 H 0.3004 0.0476 0.0979 0.061 Uiso 1 1 calc R . .
C28 C 0.2178(5) 0.1091(2) 0.1323(2) 0.0442(16) Uani 1 1 d . . .
H28 H 0.1581 0.1146 0.1003 0.053 Uiso 1 1 calc R . .
C29 C 0.0003(5) 0.1016(3) 0.1995(3) 0.0386(15) Uani 1 1 d . . .
C30 C 0.0581(5) 0.0712(3) 0.2475(3) 0.0534(18) Uani 1 1 d . . .
H30 H 0.1103 0.0910 0.2759 0.064 Uiso 1 1 calc R . .
C31 C 0.0392(6) 0.0127(3) 0.2532(4) 0.077(2) Uani 1 1 d . . .
H31 H 0.0780 -0.0073 0.2854 0.092 Uiso 1 1 calc R . .
C32 C -0.0375(8) -0.0161(3) 0.2113(4) 0.096(3) Uani 1 1 d . . .
H32 H -0.0504 -0.0559 0.2151 0.115 Uiso 1 1 calc R . .
C33 C -0.0951(7) 0.0124(4) 0.1639(4) 0.088(3) Uani 1 1 d . . .
H33 H -0.1478 -0.0077 0.1360 0.105 Uiso 1 1 calc R . .
C34 C -0.0749(5) 0.0708(3) 0.1579(3) 0.059(2) Uani 1 1 d . . .
H34 H -0.1127 0.0900 0.1251 0.071 Uiso 1 1 calc R . .
C35 C -0.3027(6) 0.3534(3) 0.2010(3) 0.0541(19) Uani 1 1 d . . .
C36 C -0.3340(6) 0.4351(3) 0.2563(3) 0.106(3) Uani 1 1 d . . .
H36A H -0.4159 0.4250 0.2472 0.149 Uiso 1 1 calc R . .
H36B H -0.3200 0.4664 0.2322 0.149 Uiso 1 1 calc R . .
H36C H -0.3120 0.4474 0.2951 0.149 Uiso 1 1 calc R . .
C37 C 0.5566(7) 0.1526(5) 1.0871(3) 0.085(3) Uani 1 1 d . . .
H37 H 0.4935 0.1456 1.1040 0.102 Uiso 1 1 calc R . .
C38 C 0.5978(8) 0.2067(4) 1.0739(3) 0.079(3) Uani 1 1 d . . .
H38 H 0.5651 0.2425 1.0805 0.095 Uiso 1 1 calc R . .
C39 C 0.6910(7) 0.2002(5) 1.0505(3) 0.091(3) Uani 1 1 d . . .
H39 H 0.7327 0.2300 1.0375 0.109 Uiso 1 1 calc R . .
C40 C 0.7130(7) 0.1423(6) 1.0492(4) 0.102(3) Uani 1 1 d . . .
H40 H 0.7751 0.1256 1.0362 0.123 Uiso 1 1 calc R . .
C41 C 0.6288(9) 0.1110(4) 1.0701(4) 0.092(3) Uani 1 1 d . . .
H41 H 0.6222 0.0705 1.0722 0.110 Uiso 1 1 calc R . .
C42 C 0.5505(9) 0.1691(3) 0.8824(3) 0.077(2) Uani 1 1 d . . .
H42 H 0.5477 0.2066 0.8672 0.092 Uiso 1 1 calc R . .
C43 C 0.6502(7) 0.1423(5) 0.9154(4) 0.084(3) Uani 1 1 d . . .
H43 H 0.7252 0.1582 0.9265 0.101 Uiso 1 1 calc R . .
C44 C 0.6136(10) 0.0865(4) 0.9283(4) 0.096(3) Uani 1 1 d . . .
H44 H 0.6614 0.0587 0.9502 0.115 Uiso 1 1 calc R . .
C45 C 0.4968(9) 0.0789(4) 0.9037(4) 0.092(3) Uani 1 1 d . . .
H45 H 0.4532 0.0451 0.9055 0.111 Uiso 1 1 calc R . .
C46 C 0.4547(7) 0.1299(4) 0.8759(3) 0.082(3) Uani 1 1 d . . .
H46 H 0.3779 0.1371 0.8566 0.098 Uiso 1 1 calc R . .
C47 C 0.2959(6) 0.0855(3) 0.9866(3) 0.0541(19) Uani 1 1 d . . .
C48 C 0.2386(5) 0.1422(3) 0.9635(2) 0.0385(15) Uani 1 1 d . . .
C49 C 0.1223(5) 0.1507(3) 0.9456(2) 0.0396(15) Uani 1 1 d . . .
C50 C 0.0802(5) 0.2031(3) 0.9167(2) 0.0441(16) Uani 1 1 d . . .
C51 C -0.0405(5) 0.2121(3) 0.8920(3) 0.0587(19) Uani 1 1 d . . .
H51 H -0.0950 0.1841 0.8972 0.070 Uiso 1 1 calc R . .
C52 C -0.0790(6) 0.2607(3) 0.8608(3) 0.062(2) Uani 1 1 d . . .
H52 H -0.1586 0.2656 0.8449 0.074 Uiso 1 1 calc R . .
C53 C 0.0022(5) 0.3030(3) 0.8530(3) 0.060(2) Uani 1 1 d . . .
H53 H -0.0231 0.3359 0.8311 0.071 Uiso 1 1 calc R . .
C54 C 0.1195(5) 0.2962(3) 0.8774(2) 0.0482(17) Uani 1 1 d . . .
H54 H 0.1722 0.3250 0.8719 0.058 Uiso 1 1 calc R . .
C55 C 0.1628(5) 0.2468(3) 0.9109(2) 0.0385(15) Uani 1 1 d . . .
C56 C 0.2856(5) 0.2370(3) 0.9369(2) 0.0380(15) Uani 1 1 d . . .
C57 C 0.3812(5) 0.2789(2) 0.9413(2) 0.0374(15) Uani 1 1 d . . .
C58 C 0.4916(5) 0.2574(3) 0.9589(2) 0.0399(16) Uani 1 1 d . . .
C59 C 0.5898(5) 0.3021(3) 0.9699(3) 0.0469(17) Uani 1 1 d . . .
C60 C 0.6765(6) 0.3045(3) 0.9390(3) 0.069(2) Uani 1 1 d . . .
H60 H 0.6732 0.2791 0.9087 0.083 Uiso 1 1 calc R . .
C61 C 0.7671(6) 0.3439(4) 0.9523(4) 0.094(3) Uani 1 1 d . . .
H61 H 0.8252 0.3447 0.9314 0.113 Uiso 1 1 calc R . .
C62 C 0.7723(7) 0.3822(3) 0.9965(4) 0.089(3) Uani 1 1 d . . .
H62 H 0.8331 0.4093 1.0053 0.107 Uiso 1 1 calc R . .
C63 C 0.6872(7) 0.3804(3) 1.0276(3) 0.079(2) Uani 1 1 d . . .
H63 H 0.6904 0.4059 1.0578 0.095 Uiso 1 1 calc R . .
C64 C 0.5977(5) 0.3407(3) 1.0139(3) 0.0567(18) Uani 1 1 d . . .
H64 H 0.5402 0.3398 1.0351 0.068 Uiso 1 1 calc R . .
C65 C 0.3552(5) 0.3423(3) 0.9296(2) 0.0397(15) Uani 1 1 d . . .
C66 C 0.3881(5) 0.3699(3) 0.8849(3) 0.0519(18) Uani 1 1 d . . .
H66 H 0.4339 0.3502 0.8639 0.062 Uiso 1 1 calc R . .
C67 C 0.3525(6) 0.4271(3) 0.8713(3) 0.066(2) Uani 1 1 d . . .
H67 H 0.3718 0.4448 0.8400 0.080 Uiso 1 1 calc R . .
C68 C 0.2892(6) 0.4581(3) 0.9034(3) 0.074(2) Uani 1 1 d . . .
H68 H 0.2667 0.4966 0.8945 0.089 Uiso 1 1 calc R . .
C69 C 0.2599(6) 0.4301(3) 0.9493(3) 0.075(2) Uani 1 1 d . . .
H69 H 0.2171 0.4501 0.9716 0.090 Uiso 1 1 calc R . .
C70 C 0.2938(5) 0.3731(3) 0.9623(3) 0.0564(19) Uani 1 1 d . . .
H70 H 0.2749 0.3552 0.9936 0.068 Uiso 1 1 calc R . .
C71 C 0.0347(6) 0.1075(3) 0.9580(3) 0.0562(19) Uani 1 1 d . . .
C72 C -0.0865(5) 0.0273(3) 0.9194(3) 0.082(3) Uani 1 1 d . . .
H72A H -0.1218 0.0364 0.9506 0.123 Uiso 1 1 calc R . .
H72B H -0.0470 -0.0097 0.9259 0.123 Uiso 1 1 calc R . .
H72C H -0.1464 0.0254 0.8852 0.123 Uiso 1 1 calc R . .
C73 C 0.3427(9) 0.4906(4) 0.1269(4) 0.095(3) Uani 1 1 d . . .
C74 C 0.4199(6) 0.4663(3) 0.0934(3) 0.101(3) Uani 1 1 d . . .
H74A H 0.4397 0.4961 0.0692 0.151 Uiso 1 1 calc R . .
H74B H 0.3807 0.4347 0.0708 0.151 Uiso 1 1 calc R . .
H74C H 0.4903 0.4520 0.1180 0.151 Uiso 1 1 calc R . .
C75 C 0.1474(8) 0.5142(4) 0.1321(4) 0.121(3) Uani 1 1 d . . .
H75A H 0.1434 0.4908 0.1650 0.145 Uiso 1 1 calc R . .
H75B H 0.1735 0.5532 0.1448 0.145 Uiso 1 1 calc R . .
C76 C 0.0341(7) 0.5171(4) 0.0949(4) 0.168(5) Uani 1 1 d . . .
H76A H 0.0430 0.5215 0.0567 0.152 Uiso 1 1 calc R . .
H76B H -0.0083 0.5500 0.1050 0.152 Uiso 1 1 calc R . .
H76C H -0.0085 0.4818 0.0982 0.152 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
Zr1 O1 2.152(4) . ?
Zr1 N1 2.336(4) . ?
Zr1 C22 2.365(5) . ?
Zr1 C3 2.494(6) . ?
Zr1 C8 2.501(6) . ?
Zr1 C2 2.511(6) . ?
Zr1 C4 2.524(7) . ?
Zr1 C7 2.531(6) . ?
Zr1 C1 2.531(6) . ?
Zr1 C5 2.532(6) . ?
Zr1 C9 2.533(6) . ?
Zr1 C10 2.548(6) . ?
Zr2 O5 2.159(4) . ?
Zr2 N2 2.325(5) . ?
Zr2 C58 2.364(6) . ?
Zr2 C44 2.475(8) . ?
Zr2 C43 2.479(7) . ?
Zr2 C41 2.495(7) . ?
Zr2 C37 2.512(7) . ?
Zr2 C38 2.516(7) . ?
Zr2 C42 2.522(6) . ?
Zr2 C40 2.534(7) . ?
Zr2 C39 2.540(8) . ?
Zr2 C45 2.557(8) . ?
O1 C11 1.261(6) . ?
O2 C11 1.225(6) . ?
O3 C35 1.206(6) . ?
O4 C35 1.325(7) . ?
O4 C36 1.463(6) . ?
O5 C47 1.246(6) . ?
O6 C47 1.251(7) . ?
O7 C71 1.213(7) . ?
O8 C71 1.333(7) . ?
O8 C72 1.440(6) . ?
O9 C73 1.220(9) . ?
O10 C73 1.327(9) . ?
O10 C75 1.436(9) . ?
N1 C20 1.340(6) . ?
N1 C12 1.374(6) . ?
N2 C56 1.335(6) . ?
N2 C48 1.379(6) . ?
C1 C2 1.384(8) . ?
C1 C5 1.422(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.426(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.360(8) . ?
C6 C10 1.410(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.518(8) . ?
C12 C13 1.359(7) . ?
C13 C14 1.410(7) . ?
C13 C35 1.499(8) . ?
C14 C15 1.420(7) . ?
C14 C19 1.445(7) . ?
C15 C16 1.354(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.422(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.440(7) . ?
C20 C21 1.474(7) . ?
C21 C22 1.352(7) . ?
C21 C29 1.490(7) . ?
C22 C23 1.505(7) . ?
C23 C28 1.386(7) . ?
C23 C24 1.397(7) . ?
C24 C25 1.370(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.360(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.377(7) . ?
C29 C30 1.395(7) . ?
C30 C31 1.367(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.389(9) . ?
C37 C41 1.391(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.341(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.351(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.396(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.400(8) . ?
C42 C46 1.413(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.401(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.508(8) . ?
C48 C49 1.343(7) . ?
C49 C50 1.420(7) . ?
C49 C71 1.497(8) . ?
C50 C55 1.415(7) . ?
C50 C51 1.418(7) . ?
C51 C52 1.363(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.395(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.417(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.451(7) . ?
C56 C57 1.455(7) . ?
C57 C58 1.355(6) . ?
C57 C65 1.495(7) . ?
C58 C59 1.513(7) . ?
C59 C64 1.372(7) . ?
C59 C60 1.384(8) . ?
C60 C61 1.372(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.374(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.371(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.368(8) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.373(8) . ?
C65 C66 1.378(7) . ?
C66 C67 1.390(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.378(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.390(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(8) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.449(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.428(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
