#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060354.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_4060354
loop_
_publ_author_name
'R. Hermatschweiler'
'I. Fernandez'
'P. S. Pregosin'
'E. Watson'
'A. Albinati'
'S. Rizzato'
'L. F. Veiros'
'M. J. Calhorda'
_publ_section_title
;
 X-ray and 13C NMR studies on a Ru(IV) allyl complex. An explanation for
 the observed control of regioselectivity in allylic alkylation chemistry.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0490583
_journal_year                    2005
_chemical_formula_sum            'C54 H92 N P3 Ti'
_chemical_formula_weight         896.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.202(2)
_cell_angle_beta                 103.737(2)
_cell_angle_gamma                95.098(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4954(10)
_cell_length_b                   14.5554(14)
_cell_length_c                   19.3081(18)
_cell_measurement_temperature    125(2)
_cell_volume                     2696.5(4)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.104
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4060354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ti1 Ti -0.00695(2) 0.923205(16) 0.738639(12) 0.01149(5) Uani 1 1 d . . .
P2 P 0.11708(3) 1.08813(2) 0.835718(18) 0.01345(7) Uani 1 1 d . . .
C3 C 0.07805(12) 1.15635(9) 0.77091(7) 0.0139(2) Uani 1 1 d . . .
C4 C 0.05730(14) 1.25298(10) 0.78982(8) 0.0182(3) Uani 1 1 d . . .
C5 C 0.00990(14) 1.29494(10) 0.73475(8) 0.0199(3) Uani 1 1 d . . .
C6 C -0.01873(14) 1.23606(10) 0.65943(8) 0.0200(3) Uani 1 1 d . . .
C7 C 0.00116(14) 1.13995(10) 0.63913(8) 0.0172(2) Uani 1 1 d . . .
C8 C 0.05290(12) 1.09890(9) 0.69469(7) 0.0140(2) Uani 1 1 d . . .
N9 N 0.07173(11) 1.00012(8) 0.67734(6) 0.0136(2) Uani 1 1 d . . .
C10 C 0.13670(12) 0.96562(9) 0.62188(7) 0.0132(2) Uani 1 1 d . . .
C11 C 0.21383(13) 1.02675(10) 0.59734(7) 0.0165(2) Uani 1 1 d . . .
C12 C 0.28164(14) 0.98901(11) 0.54508(8) 0.0189(3) Uani 1 1 d . . .
C13 C 0.27909(13) 0.88880(11) 0.51499(7) 0.0187(3) Uani 1 1 d . . .
C14 C 0.20425(14) 0.82783(10) 0.53936(7) 0.0174(2) Uani 1 1 d . . .
C15 C 0.13342(13) 0.86414(9) 0.59149(7) 0.0147(2) Uani 1 1 d . . .
P16 P 0.03600(3) 0.78986(2) 0.627403(18) 0.01357(7) Uani 1 1 d . . .
C17 C 0.06554(14) 1.15244(10) 0.91979(7) 0.0186(3) Uani 1 1 d . . .
C18 C -0.08485(16) 1.14917(13) 0.90060(9) 0.0257(3) Uani 1 1 d . . .
C19 C 0.11015(19) 1.10683(12) 0.98183(9) 0.0267(3) Uani 1 1 d . . .
C20 C 0.30139(13) 1.10723(10) 0.86970(8) 0.0177(2) Uani 1 1 d . . .
C21 C 0.35921(16) 1.05064(13) 0.80773(9) 0.0252(3) Uani 1 1 d . . .
C22 C 0.36450(16) 1.21494(11) 0.90129(9) 0.0253(3) Uani 1 1 d . . .
C23 C -0.0142(2) 1.39870(12) 0.75522(11) 0.0329(4) Uani 1 1 d . . .
C24 C 0.35754(18) 0.84991(14) 0.46019(10) 0.0297(3) Uani 1 1 d . . .
C25 C 0.13429(14) 0.69362(10) 0.63957(8) 0.0194(3) Uani 1 1 d . . .
C26 C 0.26832(16) 0.73999(13) 0.69782(10) 0.0270(3) Uani 1 1 d . . .
C27 C 0.05935(18) 0.61769(11) 0.66210(10) 0.0262(3) Uani 1 1 d . . .
C28 C -0.11392(14) 0.72480(10) 0.54738(8) 0.0201(3) Uani 1 1 d . . .
C29 C -0.17689(17) 0.79787(13) 0.51318(9) 0.0270(3) Uani 1 1 d . . .
C30 C -0.08899(18) 0.64060(13) 0.48527(9) 0.0285(3) Uani 1 1 d . . .
P31 P 0.00911(3) 0.83592(2) 0.815353(18) 0.01384(7) Uani 1 1 d . . .
C32 C 0.06011(13) 0.75298(9) 0.86624(7) 0.0137(2) Uani 1 1 d . . .
C33 C -0.03717(13) 0.68196(9) 0.86985(7) 0.0152(2) Uani 1 1 d . . .
C34 C 0.00253(14) 0.61542(10) 0.90675(8) 0.0188(3) Uani 1 1 d . . .
C35 C 0.13677(14) 0.61718(10) 0.94038(8) 0.0190(3) Uani 1 1 d . . .
C36 C 0.23030(14) 0.68913(10) 0.93845(8) 0.0185(3) Uani 1 1 d . . .
C37 C 0.19625(13) 0.75758(9) 0.90335(7) 0.0153(2) Uani 1 1 d . . .
C38 C -0.18506(13) 0.67601(10) 0.83397(8) 0.0189(3) Uani 1 1 d . . .
C39 C -0.22999(17) 0.60370(16) 0.75428(10) 0.0339(4) Uani 1 1 d . . .
C40 C -0.27436(16) 0.65282(13) 0.88022(10) 0.0278(3) Uani 1 1 d . . .
C41 C 0.17720(16) 0.54656(11) 0.98245(10) 0.0269(3) Uani 1 1 d . . .
C42 C 0.2181(2) 0.60117(14) 1.06751(11) 0.0390(5) Uani 1 1 d . . .
C43 C 0.2877(2) 0.49440(16) 0.95857(16) 0.0443(5) Uani 1 1 d . . .
C44 C 0.30345(13) 0.84073(10) 0.91252(8) 0.0185(3) Uani 1 1 d . . .
C45 C 0.32695(16) 0.91719(11) 0.99027(9) 0.0250(3) Uani 1 1 d . . .
C46 C 0.43443(15) 0.80873(13) 0.90203(9) 0.0252(3) Uani 1 1 d . . .
C47 C -0.20325(14) 0.94578(11) 0.70921(8) 0.0183(3) Uani 1 1 d . . .
C48 C -0.34048(14) 0.89894(11) 0.70778(8) 0.0208(3) Uani 1 1 d . . .
C49 C -0.34765(16) 0.90436(14) 0.78695(10) 0.0282(3) Uani 1 1 d . . .
C50 C -0.44637(16) 0.95270(15) 0.67588(10) 0.0302(4) Uani 1 1 d . . .
C51 C -0.3690(2) 0.79214(14) 0.65851(13) 0.0380(4) Uani 1 1 d . . .
C52 C -0.3562(3) 0.5128(4) 0.2473(3) 0.1176(16) Uani 1 1 d . . .
C53 C -0.3813(15) 0.6204(13) 0.2897(7) 0.206(8) Uani 0.50 1 d P . .
C54 C -0.4870(11) 0.6538(9) 0.2538(5) 0.115(3) Uani 0.50 1 d P . .
C55 C -0.5067(4) 0.7560(3) 0.2894(2) 0.0914(10) Uani 1 1 d . . .
C56 C -0.6411(4) 0.7432(4) 0.26482(19) 0.146(2) Uani 1 1 d . . .
H56A H -0.6694 0.7181 0.2095 0.219 Uiso 1 1 calc R . .
H56B H -0.6708 0.8057 0.2825 0.219 Uiso 1 1 calc R . .
H56C H -0.6804 0.6963 0.2846 0.219 Uiso 1 1 calc R . .
C57 C -0.6904(11) 0.5646(7) 0.4563(8) 0.069(3) Uani 0.50 1 d P . .
C58 C -0.6419(13) 0.5717(13) 0.5025(8) 0.157(6) Uani 0.50 1 d P . .
C59 C -0.4769(16) 0.5147(14) 0.4827(14) 0.172(8) Uani 0.50 1 d P . .
C60 C -0.4154(15) 0.5002(6) 0.5282(6) 0.129(4) Uani 0.50 1 d P . .
C61 C -0.4314(14) 0.4323(10) 0.5429(7) 0.149(4) Uani 0.50 1 d P . .
C62 C -0.282(2) 0.4334(15) 0.5642(11) 0.147(8) Uani 0.50 1 d P . .
H62 H 0.0745(17) 1.2906(13) 0.8439(10) 0.023(4) Uiso 1 1 d . . .
H63 H -0.0491(18) 1.2656(14) 0.6162(11) 0.035(5) Uiso 1 1 d . . .
H64 H -0.0208(16) 1.1012(13) 0.5842(10) 0.021(4) Uiso 1 1 d . . .
H65 H 0.2169(16) 1.0945(13) 0.6176(9) 0.021(4) Uiso 1 1 d . . .
H66 H 0.3341(16) 1.0322(12) 0.5298(9) 0.015(4) Uiso 1 1 d . . .
H67 H 0.2040(17) 0.7561(13) 0.5198(10) 0.024(4) Uiso 1 1 d . . .
H68 H 0.1120(16) 1.2172(13) 0.9355(9) 0.021(4) Uiso 1 1 d . . .
H69 H -0.1091(16) 1.1876(13) 0.9422(10) 0.022(4) Uiso 1 1 d . . .
H70 H -0.1160(17) 1.1730(14) 0.8582(11) 0.028(5) Uiso 1 1 d . . .
H71 H -0.1236(18) 1.0866(15) 0.8872(10) 0.028(5) Uiso 1 1 d . . .
H72 H 0.0783(19) 1.0355(16) 0.9598(11) 0.038(5) Uiso 1 1 d . . .
H73 H 0.0752(19) 1.1333(15) 1.0211(11) 0.035(5) Uiso 1 1 d . . .
H74 H 0.2148(18) 1.1202(14) 1.0035(10) 0.028(5) Uiso 1 1 d . . .
H75 H 0.3195(16) 1.0808(12) 0.9115(9) 0.019(4) Uiso 1 1 d . . .
H76 H 0.3220(19) 0.9827(15) 0.7895(11) 0.033(5) Uiso 1 1 d . . .
H77 H 0.3438(18) 1.0735(14) 0.7658(11) 0.029(5) Uiso 1 1 d . . .
H78 H 0.4584(18) 1.0576(14) 0.8267(10) 0.030(5) Uiso 1 1 d . . .
H79 H 0.3430(18) 1.2489(15) 0.8637(11) 0.034(5) Uiso 1 1 d . . .
H80 H 0.3318(18) 1.2483(14) 0.9519(10) 0.031(5) Uiso 1 1 d . . .
H81 H 0.4619(18) 1.2238(14) 0.9184(10) 0.029(5) Uiso 1 1 d . . .
H82 H -0.044(3) 1.414(3) 0.791(2) 0.102(12) Uiso 1 1 d . . .
H83 H -0.048(3) 1.418(2) 0.7088(19) 0.099(10) Uiso 1 1 d . . .
H84 H 0.062(4) 1.445(3) 0.770(2) 0.149(16) Uiso 1 1 d . . .
H85 H 0.386(3) 0.897(3) 0.441(2) 0.113(12) Uiso 1 1 d . . .
H86 H 0.448(3) 0.852(2) 0.4864(15) 0.074(8) Uiso 1 1 d . . .
H87 H 0.319(2) 0.779(2) 0.4283(14) 0.067(8) Uiso 1 1 d . . .
H88 H 0.1477(15) 0.6627(12) 0.5888(9) 0.013(4) Uiso 1 1 d . . .
H89 H 0.319(2) 0.6893(17) 0.7020(12) 0.048(6) Uiso 1 1 d . . .
H90 H 0.314(2) 0.7871(17) 0.6835(12) 0.047(6) Uiso 1 1 d . . .
H91 H 0.2592(19) 0.7736(15) 0.7525(11) 0.037(5) Uiso 1 1 d . . .
H92 H 0.0439(18) 0.6448(14) 0.7125(11) 0.034(5) Uiso 1 1 d . . .
H93 H 0.1051(17) 0.5644(14) 0.6638(10) 0.027(5) Uiso 1 1 d . . .
H94 H -0.0273(19) 0.5851(14) 0.6269(11) 0.029(5) Uiso 1 1 d . . .
H95 H -0.1747(17) 0.6985(13) 0.5722(10) 0.024(4) Uiso 1 1 d . . .
H96 H -0.1883(19) 0.8570(15) 0.5511(11) 0.036(5) Uiso 1 1 d . . .
H97 H -0.110(2) 0.8258(18) 0.4844(13) 0.058(7) Uiso 1 1 d . . .
H98 H -0.264(2) 0.7676(15) 0.4758(11) 0.036(5) Uiso 1 1 d . . .
H99 H -0.0237(18) 0.6629(14) 0.4614(10) 0.029(5) Uiso 1 1 d . . .
H100 H -0.0551(17) 0.5862(14) 0.5012(10) 0.027(5) Uiso 1 1 d . . .
H101 H -0.166(2) 0.6113(17) 0.4444(12) 0.046(6) Uiso 1 1 d . . .
H102 H -0.0670(17) 0.5643(13) 0.9143(10) 0.025(4) Uiso 1 1 d . . .
H103 H 0.3170(17) 0.6914(13) 0.9631(10) 0.022(4) Uiso 1 1 d . . .
H104 H -0.1950(19) 0.7428(16) 0.8287(11) 0.042(6) Uiso 1 1 d . . .
H105 H -0.2180(18) 0.5382(15) 0.7545(10) 0.030(5) Uiso 1 1 d . . .
H106 H -0.323(2) 0.6086(16) 0.7291(11) 0.043(6) Uiso 1 1 d . . .
H107 H -0.170(2) 0.6240(18) 0.7178(13) 0.056(7) Uiso 1 1 d . . .
H108 H -0.362(2) 0.6600(15) 0.8618(11) 0.037(5) Uiso 1 1 d . . .
H109 H -0.247(2) 0.6980(19) 0.9363(14) 0.064(7) Uiso 1 1 d . . .
H110 H -0.281(2) 0.5843(17) 0.8817(12) 0.044(6) Uiso 1 1 d . . .
H111 H 0.0973(16) 0.4919(13) 0.9699(9) 0.021(4) Uiso 1 1 d . . .
H112 H 0.134(2) 0.6271(19) 1.0862(14) 0.066(8) Uiso 1 1 d . . .
H113 H 0.295(2) 0.6577(19) 1.0832(13) 0.060(7) Uiso 1 1 d . . .
H114 H 0.247(2) 0.5548(16) 1.0973(12) 0.045(6) Uiso 1 1 d . . .
H115 H 0.305(2) 0.4466(17) 0.9834(12) 0.048(6) Uiso 1 1 d . . .
H116 H 0.262(3) 0.458(2) 0.9060(16) 0.065(8) Uiso 1 1 d . . .
H117 H 0.360(2) 0.5391(17) 0.9687(12) 0.044(6) Uiso 1 1 d . . .
H118 H 0.2711(15) 0.8683(12) 0.8764(9) 0.017(4) Uiso 1 1 d . . .
H119 H 0.240(2) 0.9370(15) 0.9952(11) 0.039(5) Uiso 1 1 d . . .
H120 H 0.3627(19) 0.8919(15) 1.0278(11) 0.036(5) Uiso 1 1 d . . .
H121 H 0.3901(18) 0.9788(14) 0.9945(10) 0.028(5) Uiso 1 1 d . . .
H122 H 0.4824(17) 0.7889(13) 0.9421(10) 0.022(4) Uiso 1 1 d . . .
H123 H 0.4992(19) 0.8613(14) 0.9031(10) 0.029(5) Uiso 1 1 d . . .
H124 H 0.4217(17) 0.7593(14) 0.8588(10) 0.023(4) Uiso 1 1 d . . .
H125 H -0.2077(18) 0.9527(14) 0.6652(11) 0.032(5) Uiso 1 1 d . . .
H126 H -0.1809(19) 1.0122(16) 0.7449(12) 0.043(6) Uiso 1 1 d . . .
H127 H -0.433(2) 0.8688(16) 0.7815(11) 0.041(6) Uiso 1 1 d . . .
H128 H -0.3308(18) 0.9774(16) 0.8155(11) 0.038(5) Uiso 1 1 d . . .
H129 H -0.276(2) 0.8780(15) 0.8078(11) 0.040(6) Uiso 1 1 d . . .
H130 H -0.4257(19) 1.0243(16) 0.7085(11) 0.036(5) Uiso 1 1 d . . .
H131 H -0.531(2) 0.9256(15) 0.6733(11) 0.038(5) Uiso 1 1 d . . .
H132 H -0.4430(18) 0.9461(14) 0.6273(11) 0.032(5) Uiso 1 1 d . . .
H133 H -0.450(2) 0.7646(18) 0.6538(13) 0.050(6) Uiso 1 1 d . . .
H134 H -0.377(2) 0.7893(17) 0.6085(14) 0.051(7) Uiso 1 1 d . . .
H135 H -0.293(2) 0.7564(15) 0.6791(11) 0.040(5) Uiso 1 1 d . . .
C53A C -0.4313(8) 0.5909(4) 0.2334(4) 0.0772(18) Uani 0.50 1 d P . .
C54A C -0.4076(7) 0.6861(5) 0.2935(6) 0.086(3) Uani 0.50 1 d P . .
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
Ti1 C47 2.0857(14) . ?
Ti1 N9 2.1023(11) . ?
Ti1 P31 2.2066(4) . ?
Ti1 P2 2.5681(4) . ?
Ti1 P16 2.5947(4) . ?
P2 C3 1.8120(13) . ?
P2 C17 1.8472(14) . ?
P2 C20 1.8556(14) . ?
C3 C4 1.3955(18) . ?
C3 C8 1.4082(18) . ?
C4 C5 1.3921(19) . ?
C4 H62 0.990(17) . ?
C5 C6 1.396(2) . ?
C5 C23 1.505(2) . ?
C6 C7 1.3859(19) . ?
C6 H63 1.046(19) . ?
C7 C8 1.4011(17) . ?
C7 H64 1.002(17) . ?
C8 N9 1.4197(16) . ?
N9 C10 1.3977(16) . ?
C10 C11 1.4053(18) . ?
C10 C15 1.4128(18) . ?
C11 C12 1.3816(19) . ?
C11 H65 0.941(18) . ?
C12 C13 1.396(2) . ?
C12 H66 0.954(18) . ?
C13 C14 1.387(2) . ?
C13 C24 1.503(2) . ?
C14 C15 1.3984(18) . ?
C14 H67 1.000(18) . ?
C15 P16 1.8107(13) . ?
P16 C25 1.8489(13) . ?
P16 C28 1.8642(15) . ?
C17 C18 1.526(2) . ?
C17 C19 1.534(2) . ?
C17 H68 0.947(18) . ?
C18 H69 0.938(18) . ?
C18 H70 0.979(19) . ?
C18 H71 0.90(2) . ?
C19 H72 0.99(2) . ?
C19 H73 0.92(2) . ?
C19 H74 1.056(18) . ?
C20 C22 1.525(2) . ?
C20 C21 1.526(2) . ?
C20 H75 0.979(17) . ?
C21 H76 0.96(2) . ?
C21 H77 0.949(19) . ?
C21 H78 1.003(18) . ?
C22 H79 0.99(2) . ?
C22 H80 1.103(19) . ?
C22 H81 0.981(18) . ?
C23 H82 0.81(4) . ?
C23 H83 1.01(3) . ?
C23 H84 0.93(5) . ?
C24 H85 0.93(4) . ?
C24 H86 0.96(3) . ?
C24 H87 1.02(3) . ?
C25 C27 1.524(2) . ?
C25 C26 1.527(2) . ?
C25 H88 0.999(16) . ?
C26 H89 0.96(2) . ?
C26 H90 0.95(2) . ?
C26 H91 1.06(2) . ?
C27 H92 0.99(2) . ?
C27 H93 0.952(18) . ?
C27 H94 0.977(19) . ?
C28 C29 1.529(2) . ?
C28 C30 1.531(2) . ?
C28 H95 0.996(19) . ?
C29 H96 0.99(2) . ?
C29 H97 1.11(3) . ?
C29 H98 0.99(2) . ?
C30 H99 0.99(2) . ?
C30 H100 0.996(18) . ?
C30 H101 0.95(2) . ?
P31 C32 1.8099(12) . ?
C32 C33 1.4159(19) . ?
C32 C37 1.4240(18) . ?
C33 C34 1.3993(18) . ?
C33 C38 1.5253(18) . ?
C34 C35 1.3987(19) . ?
C34 H102 1.061(19) . ?
C35 C36 1.386(2) . ?
C35 C41 1.5179(19) . ?
C36 C37 1.3883(18) . ?
C36 H103 0.914(16) . ?
C37 C44 1.5161(19) . ?
C38 C39 1.519(2) . ?
C38 C40 1.520(2) . ?
C38 H104 1.02(2) . ?
C39 H105 0.974(19) . ?
C39 H106 1.005(19) . ?
C39 H107 1.13(3) . ?
C40 H108 0.930(19) . ?
C40 H109 1.04(3) . ?
C40 H110 1.00(2) . ?
C41 C43 1.529(3) . ?
C41 C42 1.532(3) . ?
C41 H111 1.032(18) . ?
C42 H112 1.08(3) . ?
C42 H113 1.02(3) . ?
C42 H114 1.03(2) . ?
C43 H115 0.96(2) . ?
C43 H116 0.95(3) . ?
C43 H117 0.90(2) . ?
C44 C46 1.529(2) . ?
C44 C45 1.530(2) . ?
C44 H118 0.916(16) . ?
C45 H119 1.00(2) . ?
C45 H120 0.92(2) . ?
C45 H121 1.04(2) . ?
C46 H122 0.954(17) . ?
C46 H123 0.97(2) . ?
C46 H124 0.898(18) . ?
C47 C48 1.528(2) . ?
C47 H125 0.88(2) . ?
C47 H126 0.98(2) . ?
C48 C51 1.523(2) . ?
C48 C49 1.527(2) . ?
C48 C50 1.530(2) . ?
C49 H127 0.96(2) . ?
C49 H128 1.02(2) . ?
C49 H129 0.934(19) . ?
C50 H130 1.02(2) . ?
C50 H131 0.93(2) . ?
C50 H132 0.92(2) . ?
C51 H133 0.88(3) . ?
C51 H134 0.94(2) . ?
C51 H135 1.052(19) . ?
C52 C53A 1.492(8) . ?
C52 C53 1.616(19) . ?
C53 C54 1.369(15) . ?
C54 C55 1.499(10) . ?
C55 C56 1.354(5) . ?
C55 C54A 1.524(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 0.44(2) 2_466 ?
C57 C58 0.886(17) . ?
C57 C61 1.271(19) 2_466 ?
C57 C60 1.552(16) 2_466 ?
C58 C61 1.289(16) 2_466 ?
C58 C60 1.313(15) 2_466 ?
C58 C62 1.32(2) 2_466 ?
C58 C59 1.88(2) 2_466 ?
C59 C60 1.047(19) . ?
C59 C59 1.07(4) 2_466 ?
C59 C60 1.089(19) 2_466 ?
C59 C61 1.38(2) 2_466 ?
C59 C58 1.88(2) 2_466 ?
C59 C61 1.92(2) . ?
C60 C59 1.089(19) 2_466 ?
C60 C61 1.116(14) . ?
C60 C58 1.313(15) 2_466 ?
C60 C57 1.552(16) 2_466 ?
C60 C60 1.85(3) 2_466 ?
C60 C62 1.89(2) . ?
C61 C57 1.271(19) 2_466 ?
C61 C58 1.289(16) 2_466 ?
C61 C59 1.38(2) 2_466 ?
C61 C62 1.52(2) . ?
C62 C57 0.44(2) 2_466 ?
C62 C58 1.32(2) 2_466 ?
C53A C54A 1.475(9) . ?
