#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178494 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060547.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_4060547
loop_
_publ_author_name
'Victorio Cadierno'
'Josefina Díez'
'Joaquín García-Álvarez'
'José Gimeno'
_publ_section_title
;
 Iminophosphorane-based nucleophilic ruthenium(II) carbene complexes:
 An unusual C-C coupling and C-H activation by the addition of alkynes
 to the Ru=C bond
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050121d
_journal_year                    2005
_chemical_formula_moiety         'C58 H66 N2 O7 P4 Ru, C4 H10 O1'
_chemical_formula_sum            'C62 H76 N2 O8 P4 Ru'
_chemical_formula_weight         1202.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.057(3)
_cell_length_b                   18.188(4)
_cell_length_c                   22.403(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6185(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.291
_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/n'
_cod_database_code               4060547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.0476(2) 0.00681(16) 0.19892(16) 0.0618(8) Uani 1 1 d . . .
C2 C 0.1202(2) 0.04799(18) 0.23734(18) 0.0617(8) Uani 1 1 d . . .
C3 C 0.1214(2) 0.07569(19) 0.29623(17) 0.0626(9) Uani 1 1 d . . .
C4 C 0.0518(2) 0.06273(18) 0.31959(16) 0.0647(9) Uani 1 1 d . . .
C5 C -0.0228(2) 0.02813(18) 0.27846(18) 0.0638(9) Uani 1 1 d . . .
C6 C -0.0247(2) -0.00058(17) 0.21954(18) 0.0624(9) Uani 1 1 d . . .
C7 C 0.0563(3) 0.0859(2) 0.38481(18) 0.0851(11) Uani 1 1 d . . .
H7A H 0.1123 0.1085 0.4056 0.128 Uiso 1 1 calc R . .
H7B H 0.0494 0.0436 0.4084 0.128 Uiso 1 1 calc R . .
H7C H 0.0100 0.1205 0.3821 0.128 Uiso 1 1 calc R . .
C8 C 0.0515(3) -0.0305(2) 0.1394(2) 0.0777(10) Uani 1 1 d . . .
C9 C -0.0361(3) -0.0331(3) 0.0863(2) 0.1058(16) Uani 1 1 d . . .
H9A H -0.0285 -0.0572 0.0503 0.159 Uiso 1 1 calc R . .
H9B H -0.0572 0.0160 0.0750 0.159 Uiso 1 1 calc R . .
H9C H -0.0781 -0.0599 0.1000 0.159 Uiso 1 1 calc R . .
C10 C 0.0892(3) -0.1081(2) 0.1565(3) 0.1113(17) Uani 1 1 d . . .
H10A H 0.0923 -0.1324 0.1193 0.167 Uiso 1 1 calc R . .
H10B H 0.0517 -0.1356 0.1741 0.167 Uiso 1 1 calc R . .
H10C H 0.1472 -0.1049 0.1870 0.167 Uiso 1 1 calc R . .
C11 C 0.03565(18) 0.23996(15) 0.24037(15) 0.0456(6) Uani 1 1 d . . .
C12 C -0.04236(17) 0.21900(14) 0.25123(14) 0.0430(6) Uani 1 1 d . . .
C13 C -0.11760(17) 0.18713(14) 0.20228(13) 0.0432(6) Uani 1 1 d . . .
C14 C 0.11401(19) 0.26999(16) 0.29499(15) 0.0526(7) Uani 1 1 d . . .
C15 C 0.2023(2) 0.24564(18) 0.28801(17) 0.0646(9) Uani 1 1 d . . .
C16 C 0.2131(3) 0.2356(3) 0.2307(2) 0.0937(14) Uani 1 1 d . . .
C17 C 0.2937(4) 0.2109(4) 0.2257(4) 0.130(2) Uani 1 1 d . . .
C18 C 0.3623(3) 0.1969(3) 0.2790(4) 0.131(3) Uani 1 1 d . . .
C19 C 0.3530(3) 0.2071(3) 0.3364(4) 0.1107(19) Uani 1 1 d . . .
C20 C 0.2743(2) 0.2316(2) 0.3413(3) 0.0804(12) Uani 1 1 d . . .
C21 C 0.1042(2) 0.35450(17) 0.29267(16) 0.0572(7) Uani 1 1 d . . .
C22 C 0.1431(3) 0.3997(2) 0.2600(2) 0.0806(11) Uani 1 1 d . . .
C23 C 0.1304(4) 0.4748(3) 0.2578(3) 0.1025(15) Uani 1 1 d . . .
C24 C 0.0788(4) 0.5056(3) 0.2884(3) 0.1057(17) Uani 1 1 d . . .
C25 C 0.0394(4) 0.4623(3) 0.3211(3) 0.0977(15) Uani 1 1 d . . .
C26 C 0.0515(3) 0.3874(2) 0.3231(2) 0.0775(11) Uani 1 1 d . . .
C27 C -0.06573(18) 0.20415(15) 0.09470(13) 0.0478(6) Uani 1 1 d . . .
C28 C 0.00291(18) 0.15902(15) 0.13212(13) 0.0476(6) Uani 1 1 d . . .
C29 C 0.0716(2) 0.14744(19) 0.10682(17) 0.0596(8) Uani 1 1 d . . .
C30 C 0.0711(3) 0.1758(2) 0.05029(19) 0.0711(10) Uani 1 1 d . . .
C31 C 0.0018(3) 0.2187(2) 0.0145(2) 0.0743(10) Uani 1 1 d . . .
C32 C -0.0663(2) 0.23330(19) 0.03673(16) 0.0624(8) Uani 1 1 d . . .
C33 C -0.1743(2) 0.32020(16) 0.11859(14) 0.0542(7) Uani 1 1 d . . .
C34 C -0.1071(3) 0.37074(19) 0.1395(2) 0.0782(11) Uani 1 1 d . . .
C35 C -0.1248(5) 0.4456(2) 0.1336(3) 0.0984(16) Uani 1 1 d . . .
C36 C -0.2087(4) 0.4706(2) 0.1067(2) 0.0959(14) Uani 1 1 d . . .
C37 C -0.2743(5) 0.4216(3) 0.0866(3) 0.1112(19) Uani 1 1 d . . .
C38 C -0.2592(3) 0.3462(2) 0.0921(2) 0.0873(13) Uani 1 1 d . . .
C39 C -0.4504(3) 0.1615(3) 0.0007(3) 0.1045(14) Uani 1 1 d . . .
H39A H -0.4690 0.1857 -0.0400 0.125 Uiso 1 1 calc R . .
H39B H -0.4354 0.1992 0.0331 0.125 Uiso 1 1 calc R . .
C40 C -0.5248(3) 0.1162(3) 0.0070(3) 0.132(2) Uani 1 1 d . . .
H40A H -0.5745 0.1474 0.0032 0.199 Uiso 1 1 calc R . .
H40B H -0.5068 0.0926 0.0475 0.199 Uiso 1 1 calc R . .
H40C H -0.5408 0.0797 -0.0257 0.199 Uiso 1 1 calc R . .
C41 C -0.2363(4) 0.0526(3) -0.0506(2) 0.1221(18) Uani 1 1 d . . .
H41A H -0.1820 0.0622 -0.0595 0.147 Uiso 1 1 calc R . .
H41B H -0.2840 0.0757 -0.0836 0.147 Uiso 1 1 calc R . .
C42 C -0.2510(5) -0.0248(3) -0.0520(3) 0.142(2) Uani 1 1 d . . .
H42A H -0.2547 -0.0437 -0.0928 0.212 Uiso 1 1 calc R . .
H42B H -0.3051 -0.0346 -0.0440 0.212 Uiso 1 1 calc R . .
H42C H -0.2031 -0.0482 -0.0203 0.212 Uiso 1 1 calc R . .
C43 C -0.29781(19) 0.21117(17) 0.20905(15) 0.0538(7) Uani 1 1 d . . .
C44 C -0.2869(3) 0.2833(2) 0.2286(2) 0.0731(10) Uani 1 1 d . . .
C45 C -0.3590(3) 0.3293(3) 0.2173(2) 0.0924(13) Uani 1 1 d . . .
C46 C -0.4412(3) 0.3037(3) 0.1876(2) 0.1001(15) Uani 1 1 d . . .
C47 C -0.4539(3) 0.2320(3) 0.1668(2) 0.1043(16) Uani 1 1 d . . .
C48 C -0.3816(2) 0.1850(2) 0.1772(2) 0.0798(11) Uani 1 1 d . . .
C49 C -0.24101(18) 0.06079(15) 0.20304(14) 0.0502(7) Uani 1 1 d . . .
C50 C -0.2360(2) 0.03066(17) 0.14766(16) 0.0570(8) Uani 1 1 d . . .
C51 C -0.2736(2) -0.03805(18) 0.1277(2) 0.0687(9) Uani 1 1 d . . .
C52 C -0.3155(3) -0.0762(2) 0.1622(2) 0.0797(11) Uani 1 1 d . . .
C53 C -0.3194(3) -0.0463(2) 0.2177(2) 0.0842(12) Uani 1 1 d . . .
C54 C -0.2827(2) 0.02124(19) 0.23843(19) 0.0671(9) Uani 1 1 d . . .
C55 C -0.0928(6) 0.1475(4) 0.4847(3) 0.172(3) Uani 1 1 d . . .
H55A H -0.0568 0.1907 0.4860 0.207 Uiso 1 1 calc R . .
H55B H -0.1402 0.1619 0.5001 0.207 Uiso 1 1 calc R . .
C56 C -0.0438(7) 0.0978(5) 0.5240(3) 0.227(5) Uani 1 1 d . . .
H56A H -0.0236 0.1176 0.5660 0.340 Uiso 1 1 calc R . .
H56B H 0.0060 0.0854 0.5112 0.340 Uiso 1 1 calc R . .
H56C H -0.0783 0.0545 0.5233 0.340 Uiso 1 1 calc R . .
C57 C -0.3189(6) 0.2206(7) 0.3799(5) 0.260(6) Uani 1 1 d . . .
H57A H -0.2814 0.2315 0.4226 0.312 Uiso 1 1 calc R . .
H57B H -0.3182 0.2650 0.3560 0.312 Uiso 1 1 calc R . .
C58 C -0.3895(6) 0.2214(8) 0.3842(6) 0.298(7) Uani 1 1 d . . .
H58A H -0.4008 0.2689 0.3985 0.447 Uiso 1 1 calc R . .
H58B H -0.3933 0.1847 0.4140 0.447 Uiso 1 1 calc R . .
H58C H -0.4322 0.2112 0.3438 0.447 Uiso 1 1 calc R . .
N1 N -0.24433(15) 0.18084(14) 0.08513(12) 0.0544(6) Uani 1 1 d . . .
N2 N -0.16346(17) 0.14424(14) 0.30704(12) 0.0584(6) Uani 1 1 d . . .
O1 O 0.10506(16) 0.24153(13) 0.35095(12) 0.0634(6) Uani 1 1 d . . .
O2 O -0.29090(17) 0.20989(15) -0.03610(11) 0.0828(7) Uani 1 1 d . . .
O3 O -0.37585(18) 0.11849(15) 0.00640(15) 0.0919(9) Uani 1 1 d . . .
O4 O -0.23060(19) 0.08418(15) 0.00792(12) 0.0886(8) Uani 1 1 d . . .
O5 O -0.1312(3) 0.25484(15) 0.38392(15) 0.1246(13) Uani 1 1 d . . .
O6 O -0.1301(2) 0.12554(14) 0.42111(12) 0.0862(8) Uani 1 1 d . . .
O7 O -0.2723(2) 0.1766(3) 0.36045(17) 0.1336(14) Uani 1 1 d . . .
P1 P -0.15580(5) 0.22128(4) 0.12205(3) 0.04468(17) Uani 1 1 d . . .
P2 P -0.28556(6) 0.15540(5) 0.01394(4) 0.0657(2) Uani 1 1 d . . .
P3 P -0.20177(5) 0.15111(4) 0.23314(3) 0.04545(17) Uani 1 1 d . . .
P4 P -0.17058(6) 0.18332(5) 0.36708(4) 0.0647(2) Uani 1 1 d . . .
Ru1 Ru 0.005017(13) 0.121438(11) 0.221006(10) 0.04534(10) Uani 1 1 d . . .
O O 0.3052(13) -0.0356(15) 0.4146(9) 0.473(10) Uiso 1 1 d . . .
C63 C 0.2131(18) -0.1300(14) 0.3806(12) 0.503(17) Uiso 1 1 d D . .
H63A H 0.2081 -0.1823 0.3839 0.754 Uiso 1 1 calc R . .
H63B H 0.1998 -0.1166 0.3370 0.754 Uiso 1 1 calc R . .
H63C H 0.1725 -0.1061 0.3976 0.754 Uiso 1 1 calc R . .
C62 C 0.307(2) -0.106(2) 0.4175(17) 0.61(3) Uiso 1 1 d D . .
H62A H 0.3231 -0.1227 0.4610 0.727 Uiso 1 1 calc R . .
H62B H 0.3483 -0.1262 0.3986 0.727 Uiso 1 1 calc R . .
C61 C 0.374(2) 0.0518(16) 0.4539(14) 0.535(17) Uiso 1 1 d D . .
H61A H 0.4119 0.0903 0.4763 0.803 Uiso 1 1 calc R . .
H61B H 0.3247 0.0473 0.4695 0.803 Uiso 1 1 calc R . .
H61C H 0.3521 0.0634 0.4097 0.803 Uiso 1 1 calc R . .
C60 C 0.4251(18) -0.0220(17) 0.4639(14) 0.560(19) Uiso 1 1 d D . .
H60A H 0.4438 -0.0423 0.5062 0.672 Uiso 1 1 calc R . .
H60B H 0.4682 -0.0274 0.4423 0.672 Uiso 1 1 calc R . .
H1O H 0.128(3) 0.258(2) 0.382(2) 0.082(14) Uiso 1 1 d . . .
H2 H 0.166(2) 0.053(2) 0.2215(17) 0.074(11) Uiso 1 1 d . . .
H3 H 0.166(2) 0.1014(18) 0.3183(16) 0.060(9) Uiso 1 1 d . . .
H5 H -0.067(2) 0.0234(17) 0.2897(15) 0.053(9) Uiso 1 1 d . . .
H6 H -0.072(2) -0.0249(19) 0.1971(17) 0.068(10) Uiso 1 1 d . . .
H8 H 0.094(3) -0.003(2) 0.1234(19) 0.089(13) Uiso 1 1 d . . .
H11 H 0.0332(17) 0.2599(14) 0.2039(13) 0.036(7) Uiso 1 1 d . . .
H12 H -0.0432(16) 0.2166(13) 0.2927(13) 0.032(7) Uiso 1 1 d . . .
H16 H 0.165(3) 0.248(2) 0.1900(18) 0.077(11) Uiso 1 1 d . . .
H17 H 0.298(3) 0.201(3) 0.187(2) 0.115(17) Uiso 1 1 d . . .
H18 H 0.419(4) 0.188(3) 0.277(3) 0.15(2) Uiso 1 1 d . . .
H19 H 0.396(3) 0.198(3) 0.377(2) 0.106(15) Uiso 1 1 d . . .
H20 H 0.266(2) 0.235(2) 0.3790(18) 0.072(13) Uiso 1 1 d . . .
H22 H 0.172(3) 0.380(2) 0.237(2) 0.074(13) Uiso 1 1 d . . .
H23 H 0.154(3) 0.500(3) 0.233(2) 0.118(18) Uiso 1 1 d . . .
H24 H 0.072(3) 0.554(3) 0.289(2) 0.104(15) Uiso 1 1 d . . .
H25 H 0.005(4) 0.477(3) 0.340(3) 0.12(2) Uiso 1 1 d . . .
H26 H 0.019(3) 0.359(2) 0.3414(19) 0.079(12) Uiso 1 1 d . . .
H29 H 0.118(3) 0.1227(19) 0.1297(18) 0.070(11) Uiso 1 1 d . . .
H30 H 0.112(3) 0.168(2) 0.035(2) 0.087(13) Uiso 1 1 d . . .
H31 H 0.002(2) 0.240(2) -0.0176(18) 0.066(11) Uiso 1 1 d . . .
H32 H -0.117(2) 0.2601(19) 0.0136(16) 0.070(10) Uiso 1 1 d . . .
H34 H -0.042(3) 0.353(3) 0.156(2) 0.113(15) Uiso 1 1 d . . .
H35 H -0.087(3) 0.470(3) 0.146(2) 0.099(18) Uiso 1 1 d . . .
H36 H -0.217(3) 0.525(3) 0.104(2) 0.103(13) Uiso 1 1 d . . .
H37 H -0.321(3) 0.432(3) 0.075(2) 0.107(19) Uiso 1 1 d . . .
H38 H -0.304(3) 0.316(2) 0.0798(19) 0.082(13) Uiso 1 1 d . . .
H44 H -0.228(2) 0.3025(19) 0.2494(17) 0.070(10) Uiso 1 1 d . . .
H45 H -0.354(3) 0.380(3) 0.228(2) 0.107(16) Uiso 1 1 d . . .
H46 H -0.493(3) 0.333(2) 0.183(2) 0.101(13) Uiso 1 1 d . . .
H47 H -0.510(3) 0.208(2) 0.143(2) 0.101(13) Uiso 1 1 d . . .
H48 H -0.387(3) 0.134(2) 0.1621(19) 0.082(12) Uiso 1 1 d . . .
H50 H -0.207(2) 0.0530(17) 0.1259(15) 0.053(9) Uiso 1 1 d . . .
H51 H -0.271(2) -0.0553(19) 0.0917(17) 0.062(10) Uiso 1 1 d . . .
H52 H -0.345(3) -0.123(2) 0.149(2) 0.095(13) Uiso 1 1 d . . .
H53 H -0.347(3) -0.072(2) 0.243(2) 0.093(13) Uiso 1 1 d . . .
H54 H -0.287(2) 0.0401(19) 0.2775(17) 0.068(10) Uiso 1 1 d . . .
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
C1 C6 1.388(5) . ?
C1 C2 1.416(5) . ?
C1 C8 1.516(5) . ?
C1 Ru1 2.298(3) . ?
C2 C3 1.406(5) . ?
C2 Ru1 2.213(3) . ?
C2 H2 0.91(4) . ?
C3 C4 1.400(5) . ?
C3 Ru1 2.230(3) . ?
C3 H3 0.86(4) . ?
C4 C5 1.400(5) . ?
C4 C7 1.500(5) . ?
C4 Ru1 2.345(3) . ?
C5 C6 1.410(5) . ?
C5 Ru1 2.261(3) . ?
C5 H5 0.84(3) . ?
C6 Ru1 2.268(3) . ?
C6 H6 0.88(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.519(6) . ?
C8 C10 1.534(5) . ?
C8 H8 1.01(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.404(4) . ?
C11 C14 1.541(4) . ?
C11 Ru1 2.222(3) . ?
C11 H11 0.88(3) . ?
C12 C13 1.461(4) . ?
C12 Ru1 2.127(3) . ?
C12 H12 0.93(3) . ?
C13 P1 1.809(3) . ?
C13 P3 1.828(3) . ?
C13 Ru1 2.223(3) . ?
C14 O1 1.406(4) . ?
C14 C15 1.541(4) . ?
C14 C21 1.544(4) . ?
C15 C16 1.363(6) . ?
C15 C20 1.388(5) . ?
C16 C17 1.408(6) . ?
C16 H16 1.01(4) . ?
C17 C18 1.358(9) . ?
C17 H17 0.92(5) . ?
C18 C19 1.356(9) . ?
C18 H18 0.95(6) . ?
C19 C20 1.378(6) . ?
C19 H19 0.95(5) . ?
C20 H20 0.90(4) . ?
C21 C22 1.378(5) . ?
C21 C26 1.385(5) . ?
C22 C23 1.380(7) . ?
C22 H22 0.87(4) . ?
C23 C24 1.359(8) . ?
C23 H23 0.89(5) . ?
C24 C25 1.362(8) . ?
C24 H24 0.88(5) . ?
C25 C26 1.375(6) . ?
C25 H25 0.84(5) . ?
C26 H26 0.92(4) . ?
C27 C32 1.400(4) . ?
C27 C28 1.410(4) . ?
C27 P1 1.773(3) . ?
C28 C29 1.411(4) . ?
C28 Ru1 2.095(3) . ?
C29 C30 1.365(5) . ?
C29 H29 0.88(4) . ?
C30 C31 1.381(6) . ?
C30 H30 0.83(4) . ?
C31 C32 1.368(5) . ?
C31 H31 0.81(4) . ?
C32 H32 0.94(4) . ?
C33 C34 1.378(5) . ?
C33 C38 1.382(5) . ?
C33 P1 1.821(3) . ?
C34 C35 1.388(5) . ?
C34 H34 1.04(5) . ?
C35 C36 1.361(8) . ?
C35 H35 0.72(5) . ?
C36 C37 1.341(8) . ?
C36 H36 0.99(5) . ?
C37 C38 1.389(7) . ?
C37 H37 0.73(5) . ?
C38 H38 0.87(4) . ?
C39 O3 1.401(5) . ?
C39 C40 1.494(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O4 1.408(5) . ?
C41 C42 1.426(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.376(5) . ?
C43 C48 1.385(5) . ?
C43 P3 1.822(3) . ?
C44 C45 1.384(5) . ?
C44 H44 0.98(4) . ?
C45 C46 1.353(7) . ?
C45 H45 0.95(5) . ?
C46 C47 1.377(7) . ?
C46 H46 0.97(4) . ?
C47 C48 1.399(6) . ?
C47 H47 0.99(4) . ?
C48 H48 0.98(4) . ?
C49 C50 1.382(4) . ?
C49 C54 1.393(4) . ?
C49 P3 1.809(3) . ?
C50 C51 1.397(5) . ?
C50 H50 0.88(3) . ?
C51 C52 1.368(6) . ?
C51 H51 0.88(3) . ?
C52 C53 1.376(6) . ?
C52 H52 0.97(4) . ?
C53 C54 1.376(5) . ?
C53 H53 0.94(4) . ?
C54 H54 0.96(4) . ?
C55 C56 1.326(9) . ?
C55 O6 1.411(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.169(10) . ?
C57 O7 1.266(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N1 P1 1.574(2) . ?
N1 P2 1.583(3) . ?
N2 P4 1.558(3) . ?
N2 P3 1.572(3) . ?
O1 H1O 0.73(4) . ?
O2 P2 1.478(3) . ?
O3 P2 1.556(3) . ?
O4 P2 1.598(3) . ?
O5 P4 1.442(3) . ?
O6 P4 1.574(3) . ?
O7 P4 1.596(4) . ?
O C62 1.29(4) . ?
O C60 1.90(3) . ?
C63 C62 1.522(19) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C61 C60 1.554(18) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
