#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300398.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_4300398
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051032w
_journal_year                    2006
_chemical_formula_sum            'C58 H49 B Cl F4 N3 O6.5 P2 Ru'
_chemical_formula_weight         1177.27
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.217(2)
_cell_angle_beta                 105.3510(10)
_cell_angle_gamma                111.9790(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4506(4)
_cell_length_b                   11.4944(4)
_cell_length_c                   12.1990(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1346.34(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.452
_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_original_formula_sum        'C58 H49 B Cl F4 N3 O6.50 P2 Ru'
_cod_database_code               4300398
loop_
_symmetry_equiv_pos_as_xyz
'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
Ru1 Ru 0.49627(2) 0.36030(2) 0.310387(19) 0.0161(13) Uani 1 1 d . . .
N1 N 0.5792(4) 0.2797(4) 0.4434(4) 0.0211(15) Uani 1 1 d . . .
P1 P 0.40177(11) 0.41527(12) 0.14652(10) 0.0152(13) Uani 1 1 d . . .
Cl1 Cl 0.51386(11) 0.19565(11) 0.16377(9) 0.0229(13) Uani 1 1 d . . .
C1 C 0.7152(5) 0.2875(6) 0.4536(4) 0.0289(16) Uani 1 1 d . . .
H1A H 0.7786 0.3815 0.4697 0.035 Uiso 1 1 calc R . .
H1B H 0.7057 0.2331 0.3740 0.035 Uiso 1 1 calc R . .
N2 N 0.3144(5) 0.1963(5) 0.2960(4) 0.0267(16) Uani 1 1 d . . .
P2 P 0.70667(11) 0.54744(12) 0.36160(10) 0.0163(13) Uani 1 1 d . . .
C2 C 0.7796(7) 0.2418(8) 0.5495(6) 0.046(2) Uani 1 1 d . . .
H2A H 0.8716 0.2598 0.5535 0.069 Uiso 1 1 calc R . .
H2B H 0.7246 0.1456 0.5289 0.069 Uiso 1 1 calc R . .
H2C H 0.7845 0.2903 0.6283 0.069 Uiso 1 1 calc R . .
N3 N 0.4512(4) 0.4434(4) 0.4538(3) 0.0219(15) Uani 1 1 d . . .
C3 C 0.4806(6) 0.1362(6) 0.4010(5) 0.0326(17) Uani 1 1 d . . .
H3A H 0.4938 0.1026 0.4693 0.039 Uiso 1 1 calc R . .
H3B H 0.4982 0.0846 0.3369 0.039 Uiso 1 1 calc R . .
C4 C 0.3371(6) 0.1141(5) 0.3523(5) 0.0307(17) Uani 1 1 d . . .
C5 C 0.1885(5) 0.1836(6) 0.2588(5) 0.0344(18) Uani 1 1 d . . .
H5A H 0.1723 0.2457 0.2246 0.041 Uiso 1 1 calc R . .
C6 C 0.0792(6) 0.0833(7) 0.2677(6) 0.045(2) Uani 1 1 d . . .
H6A H -0.0099 0.0752 0.2372 0.055 Uiso 1 1 calc R . .
C7 C 0.1040(7) -0.0044(7) 0.3221(7) 0.051(2) Uani 1 1 d . . .
H7A H 0.0314 -0.0748 0.3280 0.061 Uiso 1 1 calc R . .
C8 C 0.2352(7) 0.0120(6) 0.3675(6) 0.0432(19) Uani 1 1 d . . .
H8A H 0.2557 -0.0442 0.4078 0.052 Uiso 1 1 calc R . .
C9 C 0.5860(5) 0.3530(5) 0.5617(4) 0.0248(16) Uani 1 1 d . . .
H9A H 0.6798 0.4258 0.6083 0.030 Uiso 1 1 calc R . .
H9B H 0.5670 0.2911 0.6073 0.030 Uiso 1 1 calc R . .
C10 C 0.4898(5) 0.4119(5) 0.5540(4) 0.0233(16) Uani 1 1 d . . .
C11 C 0.3650(6) 0.4965(6) 0.4462(5) 0.0301(17) Uani 1 1 d . . .
H11A H 0.3302 0.5115 0.3736 0.036 Uiso 1 1 calc R . .
C12 C 0.3243(7) 0.5306(8) 0.5405(6) 0.047(2) Uani 1 1 d . . .
H12A H 0.2646 0.5704 0.5325 0.057 Uiso 1 1 calc R . .
C13 C 0.3702(8) 0.5070(9) 0.6450(6) 0.059(3) Uani 1 1 d . . .
H13A H 0.3478 0.5345 0.7123 0.071 Uiso 1 1 calc R . .
C14 C 0.4502(7) 0.4418(7) 0.6493(5) 0.044(2) Uani 1 1 d . . .
H14A H 0.4780 0.4175 0.7179 0.053 Uiso 1 1 calc R . .
C15 C 0.2272(4) 0.2870(5) 0.0483(4) 0.0219(15) Uani 1 1 d . . .
C16 C 0.2019(5) 0.1528(5) 0.0076(5) 0.0294(17) Uani 1 1 d . . .
H16A H 0.2755 0.1312 0.0246 0.035 Uiso 1 1 calc R . .
C17 C 0.0702(6) 0.0522(6) -0.0571(7) 0.043(2) Uani 1 1 d . . .
H17A H 0.0544 -0.0379 -0.0871 0.052 Uiso 1 1 calc R . .
C18 C -0.0382(5) 0.0811(6) -0.0784(7) 0.050(2) Uani 1 1 d . . .
H18A H -0.1283 0.0111 -0.1218 0.060 Uiso 1 1 calc R . .
C19 C -0.0160(5) 0.2115(6) -0.0370(6) 0.0387(18) Uani 1 1 d . . .
H19A H -0.0908 0.2316 -0.0509 0.046 Uiso 1 1 calc R . .
C20 C 0.1168(5) 0.3141(5) 0.0257(4) 0.0274(16) Uani 1 1 d . . .
H20A H 0.1318 0.4041 0.0532 0.033 Uiso 1 1 calc R . .
C21 C 0.3837(4) 0.5677(4) 0.1490(4) 0.0180(15) Uani 1 1 d . . .
C22 C 0.3337(5) 0.5839(5) 0.0391(4) 0.0265(16) Uani 1 1 d . . .
H22A H 0.3100 0.5163 -0.0346 0.032 Uiso 1 1 calc R . .
C23 C 0.3180(5) 0.6978(6) 0.0355(5) 0.0331(17) Uani 1 1 d . . .
H23A H 0.2829 0.7071 -0.0401 0.040 Uiso 1 1 calc R . .
C24 C 0.3539(5) 0.7970(5) 0.1427(6) 0.0356(18) Uani 1 1 d . . .
H24A H 0.3433 0.8747 0.1407 0.043 Uiso 1 1 calc R . .
C25 C 0.4049(5) 0.7835(5) 0.2522(5) 0.0307(17) Uani 1 1 d . . .
H25A H 0.4296 0.8519 0.3258 0.037 Uiso 1 1 calc R . .
C26 C 0.4200(4) 0.6698(5) 0.2551(4) 0.0214(15) Uani 1 1 d . . .
H26A H 0.4560 0.6616 0.3311 0.026 Uiso 1 1 calc R . .
C27 C 0.5027(4) 0.4195(4) 0.0507(3) 0.0168(15) Uani 1 1 d . . .
C28 C 0.4622(5) 0.3072(5) -0.0516(4) 0.0219(15) Uani 1 1 d . . .
H28A H 0.3722 0.2366 -0.0818 0.026 Uiso 1 1 calc R . .
C29 C 0.5473(5) 0.2965(5) -0.1086(4) 0.0245(16) Uani 1 1 d . . .
H29A H 0.5164 0.2193 -0.1768 0.029 Uiso 1 1 calc R . .
C30 C 0.6827(5) 0.4013(5) -0.0656(4) 0.0223(15) Uani 1 1 d . . .
C31 C 0.7770(5) 0.3883(6) -0.1153(4) 0.0293(16) Uani 1 1 d . . .
H31A H 0.7500 0.3086 -0.1794 0.035 Uiso 1 1 calc R . .
C32 C 0.9058(6) 0.4883(7) -0.0728(5) 0.0372(18) Uani 1 1 d . . .
H32A H 0.9680 0.4797 -0.1083 0.045 Uiso 1 1 calc R . .
C33 C 0.9471(5) 0.6055(6) 0.0246(5) 0.0330(17) Uani 1 1 d . . .
H33A H 1.0388 0.6732 0.0569 0.040 Uiso 1 1 calc R . .
C34 C 0.8584(5) 0.6232(6) 0.0729(4) 0.0265(16) Uani 1 1 d . . .
H34A H 0.8864 0.7055 0.1342 0.032 Uiso 1 1 calc R . .
C35 C 0.7231(4) 0.5187(5) 0.0320(4) 0.0194(15) Uani 1 1 d . . .
C36 C 0.6311(4) 0.5287(4) 0.0885(3) 0.0160(15) Uani 1 1 d . . .
C37 C 0.6723(4) 0.6607(4) 0.1794(3) 0.0160(15) Uani 1 1 d . . .
C38 C 0.6730(4) 0.7649(5) 0.1345(4) 0.0190(15) Uani 1 1 d . . .
C39 C 0.6265(5) 0.7434(5) 0.0076(4) 0.0251(16) Uani 1 1 d . . .
H39A H 0.5981 0.6580 -0.0491 0.030 Uiso 1 1 calc R . .
C40 C 0.6226(6) 0.8447(6) -0.0333(5) 0.0315(17) Uani 1 1 d . . .
H40A H 0.5922 0.8289 -0.1179 0.038 Uiso 1 1 calc R . .
C41 C 0.6632(6) 0.9724(6) 0.0493(5) 0.0331(17) Uani 1 1 d . . .
H41A H 0.6593 1.0417 0.0199 0.040 Uiso 1 1 calc R . .
C42 C 0.7075(5) 0.9960(5) 0.1698(5) 0.0304(16) Uani 1 1 d . . .
H42A H 0.7352 1.0822 0.2249 0.036 Uiso 1 1 calc R . .
C43 C 0.7130(4) 0.8936(5) 0.2146(4) 0.0221(16) Uani 1 1 d . . .
C44 C 0.7602(5) 0.9165(5) 0.3410(4) 0.0253(16) Uani 1 1 d . . .
H44A H 0.7929 1.0036 0.3967 0.030 Uiso 1 1 calc R . .
C45 C 0.7595(4) 0.8164(5) 0.3839(4) 0.0207(15) Uani 1 1 d . . .
H45A H 0.7908 0.8343 0.4689 0.025 Uiso 1 1 calc R . .
C46 C 0.7129(4) 0.6863(4) 0.3036(4) 0.0161(15) Uani 1 1 d . . .
C47 C 0.8518(4) 0.5363(5) 0.3335(4) 0.0205(15) Uani 1 1 d . . .
C48 C 0.8398(5) 0.4198(6) 0.2570(5) 0.0278(16) Uani 1 1 d . . .
H48A H 0.7554 0.3407 0.2227 0.033 Uiso 1 1 calc R . .
C49 C 0.9500(6) 0.4184(7) 0.2306(5) 0.0373(18) Uani 1 1 d . . .
H49A H 0.9400 0.3391 0.1770 0.045 Uiso 1 1 calc R . .
C50 C 1.0734(6) 0.5311(7) 0.2815(6) 0.0415(19) Uani 1 1 d . . .
H50A H 1.1488 0.5297 0.2636 0.050 Uiso 1 1 calc R . .
C51 C 1.0873(5) 0.6460(6) 0.3584(6) 0.0367(18) Uani 1 1 d . . .
H51A H 1.1733 0.7233 0.3948 0.044 Uiso 1 1 calc R . .
C52 C 0.9786(5) 0.6509(6) 0.3835(5) 0.0290(17) Uani 1 1 d . . .
H52A H 0.9892 0.7320 0.4348 0.035 Uiso 1 1 calc R . .
C53 C 0.7783(5) 0.6318(5) 0.5274(4) 0.0252(16) Uani 1 1 d . . .
C54 C 0.8872(6) 0.6260(6) 0.6035(4) 0.0354(18) Uani 1 1 d . . .
H54A H 0.9401 0.5934 0.5707 0.042 Uiso 1 1 calc R . .
C55 C 0.9207(7) 0.6681(7) 0.7300(5) 0.049(2) Uani 1 1 d . . .
H55A H 0.9948 0.6623 0.7820 0.058 Uiso 1 1 calc R . .
C56 C 0.8448(8) 0.7182(6) 0.7784(5) 0.053(2) Uani 1 1 d . . .
H56A H 0.8653 0.7438 0.8632 0.063 Uiso 1 1 calc R . .
C57 C 0.7405(7) 0.7309(6) 0.7041(5) 0.043(2) Uani 1 1 d . . .
H57A H 0.6906 0.7679 0.7373 0.052 Uiso 1 1 calc R . .
C58 C 0.7085(5) 0.6890(5) 0.5802(4) 0.0293(17) Uani 1 1 d . . .
H58A H 0.6372 0.6993 0.5293 0.035 Uiso 1 1 calc R . .
B1 B 0.5467(11) 0.9427(9) -0.3701(8) 0.057(3) Uani 1 1 d . . .
F1 F 0.5578(8) 1.0690(6) -0.3390(6) 0.105(3) Uani 1 1 d . . .
F2 F 0.6283(10) 0.9354(8) -0.4331(7) 0.127(3) Uani 1 1 d . . .
F3 F 0.4271(11) 0.8739(9) -0.4626(7) 0.153(4) Uani 1 1 d . . .
F4 F 0.5567(12) 0.8962(14) -0.2867(9) 0.192(6) Uani 1 1 d . . .
O1W O 0.3165(7) -0.0748(7) -0.1404(9) 0.102(3) Uani 1 1 d . . .
O2W O 0.2239(16) -0.0295(16) -0.3127(13) 0.261(14) Uani 1 1 d . . .
O3W O 0.272(5) -0.236(7) -0.268(3) 0.77(5) Uani 1 1 d . . .
O4W O 1.1005(9) 0.1936(12) 0.5762(9) 0.057(3) Uani 0.50 1 d P . .
O5W O 0.1238(16) 0.0276(17) -0.3537(10) 0.103(7) Uani 0.50 1 d P . .
O6W O 0.1015(9) 0.4163(15) 0.7326(9) 0.100(6) Uani 0.50 1 d P . .
O7W O 0.2270(19) -0.285(3) -0.2656(9) 0.179(15) Uani 0.50 1 d P . .
O8W O 0.2062(12) 0.0226(15) -0.2674(10) 0.072(4) Uani 0.50 1 d P . .
O9W O 1.1275(18) 0.272(2) 0.7085(16) 0.100(5) Uiso 0.50 1 d P . .
O10W O 1.085(3) 0.149(3) 0.665(2) 0.162(9) Uiso 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
Ru1 N3 2.092(4) . ?
Ru1 N2 2.157(4) . ?
Ru1 N1 2.207(5) . ?
Ru1 P1 2.3382(13) . ?
Ru1 P2 2.3615(12) . ?
Ru1 Cl1 2.4217(10) . ?
N1 C9 1.475(6) . ?
N1 C3 1.484(7) . ?
N1 C1 1.495(7) . ?
P1 C21 1.835(5) . ?
P1 C15 1.840(5) . ?
P1 C27 1.845(4) . ?
C1 C2 1.511(8) . ?
N2 C5 1.331(7) . ?
N2 C4 1.340(8) . ?
P2 C47 1.827(5) . ?
P2 C53 1.844(4) . ?
P2 C46 1.863(5) . ?
N3 C11 1.335(7) . ?
N3 C10 1.357(6) . ?
C3 C4 1.491(8) . ?
C4 C8 1.398(7) . ?
C5 C6 1.397(7) . ?
C6 C7 1.392(11) . ?
C7 C8 1.379(10) . ?
C9 C10 1.487(7) . ?
C10 C14 1.379(6) . ?
C11 C12 1.387(7) . ?
C12 C13 1.369(9) . ?
C13 C14 1.382(9) . ?
C15 C20 1.385(7) . ?
C15 C16 1.405(7) . ?
C16 C17 1.383(7) . ?
C17 C18 1.376(9) . ?
C18 C19 1.376(9) . ?
C19 C20 1.396(7) . ?
C21 C26 1.390(6) . ?
C21 C22 1.393(7) . ?
C22 C23 1.394(8) . ?
C23 C24 1.384(8) . ?
C24 C25 1.375(9) . ?
C25 C26 1.387(7) . ?
C27 C36 1.402(6) . ?
C27 C28 1.414(6) . ?
C28 C29 1.363(6) . ?
C29 C30 1.426(7) . ?
C30 C31 1.410(6) . ?
C30 C35 1.418(6) . ?
C31 C32 1.357(9) . ?
C32 C33 1.414(8) . ?
C33 C34 1.357(6) . ?
C34 C35 1.427(7) . ?
C35 C36 1.428(5) . ?
C36 C37 1.493(6) . ?
C37 C46 1.390(6) . ?
C37 C38 1.418(7) . ?
C38 C43 1.413(6) . ?
C38 C39 1.430(6) . ?
C39 C40 1.370(8) . ?
C40 C41 1.415(8) . ?
C41 C42 1.351(8) . ?
C42 C43 1.414(7) . ?
C43 C44 1.421(6) . ?
C44 C45 1.360(7) . ?
C45 C46 1.409(6) . ?
C47 C48 1.396(7) . ?
C47 C52 1.405(7) . ?
C48 C49 1.387(7) . ?
C49 C50 1.373(9) . ?
C50 C51 1.374(9) . ?
C51 C52 1.376(7) . ?
C53 C54 1.378(8) . ?
C53 C58 1.403(7) . ?
C54 C55 1.412(8) . ?
C55 C56 1.392(12) . ?
C56 C57 1.372(11) . ?
C57 C58 1.385(7) . ?
B1 F4 1.244(11) . ?
B1 F3 1.329(13) . ?
B1 F1 1.369(10) . ?
B1 F2 1.371(12) . ?
O2W O8W 0.85(2) . ?
O2W O5W 1.55(3) . ?
O3W O7W 0.61(7) . ?
O4W O10W 1.32(3) . ?
O4W O9W 1.56(2) . ?
O5W O8W 1.241(17) . ?
O5W O10W 1.61(3) 1_454 ?
O6W O9W 1.77(2) 1_455 ?
O9W O10W 1.24(3) . ?
O9W O6W 1.77(2) 1_655 ?
O10W O5W 1.61(3) 1_656 ?
