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#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060367.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_4060367
loop_
_publ_author_name
'Hon Man Lee'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049070v
_journal_year                    2005
_chemical_formula_sum            'C352 H368 Cl16 N40 O12 P16 Ru8'
_chemical_formula_weight         7222.14
_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                 126.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.8238(7)
_cell_length_b                   20.9699(8)
_cell_length_c                   29.5630(10)
_cell_measurement_temperature    150(2)
_cell_volume                     9383.4(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.278
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060367
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
C1 C 0.1003(4) 0.9510(3) 0.1089(2) 0.0220(12) Uani 1 1 d . . .
C2 C -0.0072(5) 0.9225(4) 0.0187(3) 0.0399(17) Uani 1 1 d . . .
H2A H -0.0644 0.9161 -0.0154 0.048 Uiso 1 1 calc R . .
C3 C 0.0704(5) 0.9100(3) 0.0276(3) 0.0385(16) Uani 1 1 d . . .
H3A H 0.0787 0.8925 0.0014 0.046 Uiso 1 1 calc R . .
C4 C -0.0498(4) 0.9265(3) 0.1213(3) 0.0289(14) Uani 1 1 d . . .
H4A H -0.0519 0.8803 0.1136 0.035 Uiso 1 1 calc R . .
H4B H -0.1009 0.9366 0.1215 0.035 Uiso 1 1 calc R . .
C5 C -0.0574(4) 0.9638(3) 0.0749(3) 0.0320(14) Uani 1 1 d . . .
H5A H -0.1159 0.9557 0.0389 0.038 Uiso 1 1 calc R . .
H5B H -0.0533 1.0099 0.0832 0.038 Uiso 1 1 calc R . .
C6 C 0.2870(4) 0.8889(3) 0.1637(3) 0.0288(13) Uani 1 1 d . . .
H6A H 0.3464 0.9085 0.1863 0.035 Uiso 1 1 calc R . .
H6B H 0.2940 0.8441 0.1563 0.035 Uiso 1 1 calc R . .
C7 C 0.2301(4) 0.9240(3) 0.1073(3) 0.0269(13) Uani 1 1 d . . .
H7A H 0.2536 0.9678 0.1124 0.032 Uiso 1 1 calc R . .
H7B H 0.2359 0.9020 0.0800 0.032 Uiso 1 1 calc R . .
C8 C 0.0666(4) 0.8749(3) 0.2334(3) 0.0271(13) Uani 1 1 d . . .
C9 C -0.0032(4) 0.8339(3) 0.2175(3) 0.0347(15) Uani 1 1 d . . .
H9A H -0.0597 0.8410 0.1831 0.042 Uiso 1 1 calc R . .
C10 C 0.0088(5) 0.7834(3) 0.2510(4) 0.049(2) Uani 1 1 d . . .
H10A H -0.0387 0.7551 0.2392 0.058 Uiso 1 1 calc R . .
C11 C 0.0916(5) 0.7737(3) 0.3030(4) 0.0447(19) Uani 1 1 d . . .
H11A H 0.0991 0.7401 0.3271 0.054 Uiso 1 1 calc R . .
C12 C 0.1615(5) 0.8126(3) 0.3188(3) 0.0432(18) Uani 1 1 d . . .
H12A H 0.2180 0.8053 0.3532 0.052 Uiso 1 1 calc R . .
C13 C 0.1489(5) 0.8632(3) 0.2837(3) 0.0337(15) Uani 1 1 d . . .
H13A H 0.1973 0.8900 0.2945 0.040 Uiso 1 1 calc R . .
C14 C 0.0184(4) 1.0053(3) 0.2193(3) 0.0276(14) Uani 1 1 d . . .
C15 C 0.0585(5) 1.0088(3) 0.2769(3) 0.0391(17) Uani 1 1 d . . .
H15A H 0.1005 0.9774 0.3015 0.047 Uiso 1 1 calc R . .
C16 C 0.0370(6) 1.0581(4) 0.2983(4) 0.052(2) Uani 1 1 d . . .
H16A H 0.0640 1.0601 0.3375 0.062 Uiso 1 1 calc R . .
C17 C -0.0235(6) 1.1041(4) 0.2627(5) 0.056(3) Uani 1 1 d . . .
H17A H -0.0360 1.1388 0.2776 0.067 Uiso 1 1 calc R . .
C18 C -0.0652(6) 1.0995(3) 0.2060(5) 0.053(2) Uani 1 1 d . . .
H18A H -0.1088 1.1302 0.1816 0.064 Uiso 1 1 calc R . .
C19 C -0.0452(4) 1.0507(3) 0.1831(3) 0.0359(16) Uani 1 1 d . . .
H19A H -0.0742 1.0483 0.1437 0.043 Uiso 1 1 calc R . .
C20 C 0.1955(4) 0.8084(3) 0.1883(3) 0.0270(13) Uani 1 1 d . . .
C21 C 0.2489(5) 0.7532(3) 0.2052(3) 0.0366(16) Uani 1 1 d . . .
H21A H 0.3114 0.7575 0.2286 0.044 Uiso 1 1 calc R . .
C22 C 0.2121(5) 0.6934(3) 0.1884(3) 0.0461(19) Uani 1 1 d . . .
H22A H 0.2493 0.6572 0.1996 0.055 Uiso 1 1 calc R . .
C23 C 0.1219(6) 0.6857(3) 0.1555(4) 0.049(2) Uani 1 1 d . . .
H23A H 0.0969 0.6442 0.1455 0.059 Uiso 1 1 calc R . .
C24 C 0.0677(5) 0.7389(4) 0.1371(4) 0.0455(19) Uani 1 1 d . . .
H24A H 0.0053 0.7339 0.1132 0.055 Uiso 1 1 calc R . .
C25 C 0.1048(4) 0.8000(3) 0.1538(3) 0.0343(15) Uani 1 1 d . . .
H25A H 0.0671 0.8362 0.1411 0.041 Uiso 1 1 calc R . .
C26 C 0.3477(4) 0.8777(3) 0.2774(3) 0.0269(13) Uani 1 1 d . . .
C27 C 0.4181(4) 0.9196(3) 0.2950(3) 0.0336(15) Uani 1 1 d . . .
H27A H 0.4146 0.9488 0.2692 0.040 Uiso 1 1 calc R . .
C28 C 0.4928(5) 0.9178(4) 0.3505(3) 0.0470(19) Uani 1 1 d . . .
H28A H 0.5406 0.9455 0.3620 0.056 Uiso 1 1 calc R . .
C29 C 0.4996(5) 0.8771(4) 0.3894(3) 0.051(2) Uani 1 1 d . . .
H29A H 0.5513 0.8769 0.4272 0.061 Uiso 1 1 calc R . .
C30 C 0.4285(5) 0.8355(4) 0.3723(3) 0.0449(19) Uani 1 1 d . . .
H30A H 0.4313 0.8077 0.3987 0.054 Uiso 1 1 calc R . .
C31 C 0.3553(5) 0.8357(3) 0.3170(3) 0.0348(15) Uani 1 1 d . . .
H31A H 0.3086 0.8066 0.3053 0.042 Uiso 1 1 calc R . .
C32 C 0.0604(4) 1.1003(3) 0.1220(3) 0.0268(13) Uani 1 1 d . . .
H32A H 0.0432 1.0743 0.0907 0.032 Uiso 1 1 calc R . .
C33 C 0.0284(5) 1.1619(3) 0.1113(3) 0.0352(15) Uani 1 1 d . . .
H33A H -0.0105 1.1774 0.0739 0.042 Uiso 1 1 calc R . .
C34 C 0.0554(5) 1.2004(3) 0.1572(3) 0.0370(16) Uani 1 1 d . . .
H34A H 0.0339 1.2428 0.1518 0.044 Uiso 1 1 calc R . .
C35 C 0.1136(4) 1.1762(3) 0.2107(3) 0.0267(13) Uani 1 1 d . . .
H35A H 0.1343 1.2021 0.2427 0.032 Uiso 1 1 calc R . .
C36 C 0.1418(4) 1.1132(3) 0.2174(2) 0.0194(11) Uani 1 1 d . . .
C37 C 0.2907(4) 0.9979(3) 0.3232(2) 0.0258(13) Uani 1 1 d . . .
H37A H 0.3106 0.9560 0.3239 0.031 Uiso 1 1 calc R . .
C38 C 0.3258(5) 1.0273(3) 0.3735(3) 0.0375(16) Uani 1 1 d . . .
H38A H 0.3681 1.0060 0.4078 0.045 Uiso 1 1 calc R . .
C39 C 0.2993(5) 1.0879(3) 0.3738(3) 0.0367(16) Uani 1 1 d . . .
H39A H 0.3228 1.1094 0.4083 0.044 Uiso 1 1 calc R . .
C40 C 0.2373(4) 1.1172(3) 0.3226(3) 0.0308(14) Uani 1 1 d . . .
H40A H 0.2174 1.1592 0.3215 0.037 Uiso 1 1 calc R . .
C41 C 0.2050(4) 1.0846(3) 0.2733(2) 0.0213(12) Uani 1 1 d . . .
C42 C 0.4110(4) 0.3815(3) 0.3990(2) 0.0243(12) Uani 1 1 d . . .
C43 C 0.5209(5) 0.4113(3) 0.4877(3) 0.0394(17) Uani 1 1 d . . .
H43A H 0.5786 0.4184 0.5211 0.047 Uiso 1 1 calc R . .
C44 C 0.4459(5) 0.4238(3) 0.4800(3) 0.0379(16) Uani 1 1 d . . .
H44A H 0.4396 0.4414 0.5070 0.046 Uiso 1 1 calc R . .
C45 C 0.5567(4) 0.4025(3) 0.3817(3) 0.0307(14) Uani 1 1 d . . .
H45A H 0.6060 0.3905 0.3801 0.037 Uiso 1 1 calc R . .
H45B H 0.5610 0.4489 0.3892 0.037 Uiso 1 1 calc R . .
C46 C 0.5666(4) 0.3669(3) 0.4299(3) 0.0338(15) Uani 1 1 d . . .
H46A H 0.5616 0.3205 0.4223 0.041 Uiso 1 1 calc R . .
H46B H 0.6261 0.3752 0.4650 0.041 Uiso 1 1 calc R . .
C47 C 0.2839(4) 0.4102(3) 0.4024(3) 0.0313(14) Uani 1 1 d . . .
H47A H 0.2788 0.4327 0.4297 0.038 Uiso 1 1 calc R . .
H47B H 0.2612 0.3663 0.3981 0.038 Uiso 1 1 calc R . .
C48 C 0.2254(5) 0.4443(3) 0.3453(3) 0.0334(15) Uani 1 1 d . . .
H48A H 0.2187 0.4894 0.3523 0.040 Uiso 1 1 calc R . .
H48B H 0.1660 0.4246 0.3237 0.040 Uiso 1 1 calc R . .
C49 C 0.4836(4) 0.3251(3) 0.2833(3) 0.0309(15) Uani 1 1 d . . .
C50 C 0.5426(5) 0.2772(3) 0.3171(4) 0.0391(17) Uani 1 1 d . . .
H50A H 0.5709 0.2774 0.3565 0.047 Uiso 1 1 calc R . .
C51 C 0.5601(6) 0.2283(3) 0.2925(5) 0.054(2) Uani 1 1 d . . .
H51A H 0.6008 0.1957 0.3158 0.064 Uiso 1 1 calc R . .
C52 C 0.5205(6) 0.2263(4) 0.2363(5) 0.055(2) Uani 1 1 d . . .
H52A H 0.5321 0.1922 0.2205 0.066 Uiso 1 1 calc R . .
C53 C 0.4643(6) 0.2734(4) 0.2034(4) 0.052(2) Uani 1 1 d . . .
H53A H 0.4380 0.2728 0.1642 0.062 Uiso 1 1 calc R . .
C54 C 0.4439(5) 0.3233(3) 0.2255(3) 0.0391(17) Uani 1 1 d . . .
H54A H 0.4034 0.3556 0.2015 0.047 Uiso 1 1 calc R . .
C55 C 0.4358(4) 0.4550(3) 0.2704(3) 0.0287(14) Uani 1 1 d . . .
C56 C 0.3545(5) 0.4642(3) 0.2198(3) 0.0391(16) Uani 1 1 d . . .
H56A H 0.3073 0.4364 0.2096 0.047 Uiso 1 1 calc R . .
C57 C 0.3389(6) 0.5131(3) 0.1829(4) 0.048(2) Uani 1 1 d . . .
H57A H 0.2822 0.5184 0.1482 0.058 Uiso 1 1 calc R . .
C58 C 0.4070(6) 0.5534(3) 0.1977(4) 0.052(2) Uani 1 1 d . . .
H58A H 0.3981 0.5862 0.1727 0.062 Uiso 1 1 calc R . .
C59 C 0.4897(6) 0.5462(3) 0.2497(4) 0.055(2) Uani 1 1 d . . .
H59A H 0.5361 0.5752 0.2606 0.066 Uiso 1 1 calc R . .
C60 C 0.5038(5) 0.4972(3) 0.2848(4) 0.0417(18) Uani 1 1 d . . .
H60A H 0.5605 0.4919 0.3195 0.050 Uiso 1 1 calc R . .
C61 C 0.1618(4) 0.4540(3) 0.2309(3) 0.0299(14) Uani 1 1 d . . .
C62 C 0.0912(4) 0.4120(3) 0.2133(3) 0.0373(16) Uani 1 1 d . . .
H62A H 0.0954 0.3833 0.2396 0.045 Uiso 1 1 calc R . .
C63 C 0.0160(5) 0.4120(4) 0.1582(3) 0.048(2) Uani 1 1 d . . .
H63A H -0.0311 0.3837 0.1473 0.058 Uiso 1 1 calc R . .
C64 C 0.0087(6) 0.4530(4) 0.1188(4) 0.056(2) Uani 1 1 d . . .
H64A H -0.0425 0.4524 0.0809 0.067 Uiso 1 1 calc R . .
C65 C 0.0783(6) 0.4953(4) 0.1359(3) 0.052(2) Uani 1 1 d . . .
H65A H 0.0740 0.5238 0.1094 0.063 Uiso 1 1 calc R . .
C66 C 0.1534(5) 0.4959(3) 0.1914(3) 0.0406(17) Uani 1 1 d . . .
H66A H 0.1997 0.5252 0.2025 0.049 Uiso 1 1 calc R . .
C67 C 0.3160(5) 0.5230(3) 0.3194(3) 0.0280(14) Uani 1 1 d . . .
C68 C 0.4068(4) 0.5310(3) 0.3541(3) 0.0298(14) Uani 1 1 d . . .
H68A H 0.4437 0.4944 0.3667 0.036 Uiso 1 1 calc R . .
C69 C 0.4451(5) 0.5906(3) 0.3706(3) 0.0369(16) Uani 1 1 d . . .
H69A H 0.5075 0.5945 0.3932 0.044 Uiso 1 1 calc R . .
C70 C 0.3939(6) 0.6441(3) 0.3549(3) 0.0450(18) Uani 1 1 d . . .
H70A H 0.4203 0.6851 0.3670 0.054 Uiso 1 1 calc R . .
C71 C 0.3022(6) 0.6371(4) 0.3209(4) 0.0480(19) Uani 1 1 d . . .
H71A H 0.2657 0.6739 0.3093 0.058 Uiso 1 1 calc R . .
C72 C 0.2638(5) 0.5774(3) 0.3038(3) 0.0393(17) Uani 1 1 d . . .
H72A H 0.2013 0.5734 0.2812 0.047 Uiso 1 1 calc R . .
C73 C 0.2168(4) 0.3297(3) 0.1857(3) 0.0317(14) Uani 1 1 d . . .
H73A H 0.1952 0.3711 0.1844 0.038 Uiso 1 1 calc R . .
C74 C 0.1830(5) 0.2990(3) 0.1347(3) 0.0411(17) Uani 1 1 d . . .
H74A H 0.1400 0.3187 0.0996 0.049 Uiso 1 1 calc R . .
C75 C 0.2148(6) 0.2391(4) 0.1373(3) 0.0446(19) Uani 1 1 d . . .
H75A H 0.1946 0.2171 0.1035 0.054 Uiso 1 1 calc R . .
C76 C 0.2749(5) 0.2110(3) 0.1879(3) 0.0341(15) Uani 1 1 d . . .
H76A H 0.2958 0.1692 0.1897 0.041 Uiso 1 1 calc R . .
C77 C 0.3054(4) 0.2444(3) 0.2370(3) 0.0231(12) Uani 1 1 d . . .
C78 C 0.3684(4) 0.2171(3) 0.2937(3) 0.0232(12) Uani 1 1 d . . .
C79 C 0.3966(4) 0.1542(3) 0.3015(3) 0.0304(14) Uani 1 1 d . . .
H79A H 0.3761 0.1274 0.2700 0.036 Uiso 1 1 calc R . .
C80 C 0.4553(5) 0.1309(3) 0.3560(3) 0.0416(18) Uani 1 1 d . . .
H80A H 0.4773 0.0885 0.3621 0.050 Uiso 1 1 calc R . .
C81 C 0.4809(4) 0.1698(3) 0.4006(3) 0.0390(17) Uani 1 1 d . . .
H81A H 0.5195 0.1546 0.4382 0.047 Uiso 1 1 calc R . .
C82 C 0.4489(4) 0.2328(3) 0.3895(3) 0.0307(14) Uani 1 1 d . . .
H82A H 0.4654 0.2596 0.4203 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.28359(9) 1.03755(7) 0.19211(6) 0.0246(3) Uani 1 1 d . . .
Cl2 Cl 0.22642(9) 0.29420(7) 0.31866(6) 0.0249(3) Uani 1 1 d . . .
Cl3 Cl 0.30994(15) 0.47351(11) 0.52860(10) 0.0425(5) Uani 0.80 1 d P A 1
Cl4 Cl 0.0000 1.0000 0.5000 0.0371(9) Uani 0.60 2 d SP B 1
Cl5 Cl 0.2232(5) 0.3983(3) 0.5754(3) 0.0494(15) Uani 0.30 1 d P C 1
Cl3A Cl 0.2454(5) 0.7106(4) 0.4396(3) 0.0345(17) Uiso 0.20 1 d P D 2
Cl4A Cl 0.6131(6) 0.2432(4) 0.5340(4) 0.042(2) Uiso 0.20 1 d P E 2
Cl5A Cl -0.1354(6) 1.0519(5) 0.4583(4) 0.046(2) Uiso 0.20 1 d P F 2
N1 N 0.0115(3) 0.9467(2) 0.0687(2) 0.0276(11) Uani 1 1 d . . .
N2 N 0.1362(3) 0.9282(2) 0.0832(2) 0.0243(11) Uani 1 1 d . . .
N3 N 0.1131(3) 1.0748(2) 0.17268(19) 0.0192(10) Uani 1 1 d . . .
N4 N 0.2301(3) 1.0239(2) 0.2730(2) 0.0215(10) Uani 1 1 d . . .
N5 N 0.5001(3) 0.3857(3) 0.4379(2) 0.0290(12) Uani 1 1 d . . .
N6 N 0.3780(4) 0.4066(2) 0.4255(2) 0.0295(12) Uani 1 1 d . . .
N7 N 0.2770(3) 0.3046(2) 0.2358(2) 0.0218(10) Uani 1 1 d . . .
N8 N 0.3962(3) 0.2561(2) 0.3376(2) 0.0215(10) Uani 1 1 d . . .
P1 P 0.05357(9) 0.94422(7) 0.19157(7) 0.0213(3) Uani 1 1 d . . .
P2 P 0.24479(10) 0.88816(7) 0.20662(6) 0.0211(3) Uani 1 1 d . . .
P3 P 0.45149(10) 0.38597(7) 0.31303(7) 0.0230(3) Uani 1 1 d . . .
P4 P 0.26498(10) 0.44332(7) 0.30142(7) 0.0231(3) Uani 1 1 d . . .
Ru1 Ru 0.16617(3) 0.98100(2) 0.190191(18) 0.01746(15) Uani 1 1 d . . .
Ru2 Ru 0.34198(3) 0.34997(2) 0.317737(19) 0.01863(15) Uani 1 1 d . . .
N9 N 0.6989(6) 0.7320(4) 0.5189(4) 0.061(3) Uani 0.50 1 d PGU G 1
O1 O 0.8468(6) 0.7223(6) 0.5628(5) 0.086(4) Uani 0.50 1 d PGU G 1
C83 C 0.7836(6) 0.7359(5) 0.5632(4) 0.071(4) Uani 0.50 1 d PGU G 1
H83A H 0.7961 0.7503 0.5977 0.085 Uiso 0.50 1 calc PR G 1
C84 C 0.6277(7) 0.7479(7) 0.5226(6) 0.067(5) Uani 0.50 1 d PGU G 1
H84A H 0.6522 0.7605 0.5612 0.101 Uiso 0.50 1 calc PR G 1
H84B H 0.5893 0.7107 0.5120 0.101 Uiso 0.50 1 calc PR G 1
H84C H 0.5933 0.7833 0.4970 0.101 Uiso 0.50 1 calc PR G 1
C85 C 0.6749(8) 0.7121(9) 0.4644(4) 0.095(6) Uani 0.50 1 d PGU G 1
H85A H 0.7285 0.7027 0.4674 0.143 Uiso 0.50 1 calc PR G 1
H85B H 0.6419 0.7464 0.4371 0.143 Uiso 0.50 1 calc PR G 1
H85C H 0.6379 0.6738 0.4521 0.143 Uiso 0.50 1 calc PR G 1
N10 N 0.1353(8) 0.7742(5) 0.5142(5) 0.108(6) Uani 0.50 1 d PGU H 1
O2 O -0.0004(10) 0.7596(7) 0.4943(7) 0.110(6) Uani 0.50 1 d PGU H 1
C86 C 0.0803(10) 0.7535(6) 0.5255(5) 0.097(7) Uani 0.50 1 d PGU H 1
H86A H 0.1056 0.7325 0.5604 0.117 Uiso 0.50 1 calc PR H 1
C87 C 0.2301(8) 0.7663(10) 0.5534(8) 0.155(13) Uani 0.50 1 d PGU H 1
H87A H 0.2446 0.7449 0.5874 0.233 Uiso 0.50 1 calc PR H 1
H87B H 0.2587 0.8082 0.5633 0.233 Uiso 0.50 1 calc PR H 1
H87C H 0.2510 0.7403 0.5359 0.233 Uiso 0.50 1 calc PR H 1
C88 C 0.1014(11) 0.8052(11) 0.4611(6) 0.184(15) Uani 0.50 1 d PGU H 1
H88A H 0.0368 0.8077 0.4384 0.275 Uiso 0.50 1 calc PR H 1
H88B H 0.1184 0.7804 0.4407 0.275 Uiso 0.50 1 calc PR H 1
H88C H 0.1261 0.8483 0.4681 0.275 Uiso 0.50 1 calc PR H 1
N11 N -0.1952(8) 0.8850(7) 0.5001(5) 0.126(7) Uani 0.50 1 d PGU I 2
O3 O -0.3050(10) 0.9062(9) 0.5089(7) 0.129(7) Uani 0.50 1 d PGU I 2
C89 C -0.2269(9) 0.8969(8) 0.5293(5) 0.114(7) Uani 0.50 1 d PGU I 2
H89A H -0.1858 0.8982 0.5692 0.137 Uiso 0.50 1 calc PR I 2
C90 C -0.1020(8) 0.8754(13) 0.5270(8) 0.128(10) Uani 0.50 1 d PGU I 2
H90A H -0.0693 0.8797 0.5678 0.192 Uiso 0.50 1 calc PR I 2
H90B H -0.0810 0.9073 0.5133 0.192 Uiso 0.50 1 calc PR I 2
H90C H -0.0927 0.8326 0.5181 0.192 Uiso 0.50 1 calc PR I 2
C91 C -0.2544(10) 0.8804(13) 0.4392(5) 0.094(6) Uani 0.50 1 d PGU I 2
H91A H -0.3153 0.8878 0.4261 0.142 Uiso 0.50 1 calc PR I 2
H91B H -0.2498 0.8378 0.4276 0.142 Uiso 0.50 1 calc PR I 2
H91C H -0.2381 0.9125 0.4227 0.142 Uiso 0.50 1 calc PR I 2
N12 N 0.3334(11) 0.9353(6) 0.4944(5) 0.122(7) Uani 0.50 1 d PGU J 2
O4 O 0.4581(10) 0.9687(9) 0.5058(7) 0.197(13) Uani 0.50 1 d PGU J 2
C92 C 0.4083(11) 0.9685(7) 0.5198(5) 0.116(8) Uani 0.50 1 d PGU J 2
H92A H 0.4245 0.9941 0.5511 0.140 Uiso 0.50 1 calc PR J 2
C93 C 0.2771(15) 0.9381(12) 0.5127(9) 0.173(13) Uani 0.50 1 d PGU J 2
H93A H 0.3027 0.9675 0.5445 0.259 Uiso 0.50 1 calc PR J 2
H93B H 0.2723 0.8955 0.5243 0.259 Uiso 0.50 1 calc PR J 2
H93C H 0.2183 0.9531 0.4816 0.259 Uiso 0.50 1 calc PR J 2
C94 C 0.3058(14) 0.8937(9) 0.4474(7) 0.114(8) Uani 0.50 1 d PGU J 2
H94A H 0.3490 0.8960 0.4391 0.171 Uiso 0.50 1 calc PR J 2
H94B H 0.2478 0.9073 0.4143 0.171 Uiso 0.50 1 calc PR J 2
H94C H 0.3019 0.8497 0.4570 0.171 Uiso 0.50 1 calc PR J 2
O5 O 0.1872(4) 0.5992(3) 0.4726(3) 0.087(2) Uani 1 1 d D . .
H5D H 0.2092 0.5730 0.4542 0.050 Uiso 1 1 d D . .
H5C H 0.1912 0.6471 0.4764 0.050 Uiso 1 1 d 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 N1 1.361(7) . ?
C1 N2 1.368(8) . ?
C1 Ru1 2.040(6) . ?
C2 C3 1.348(10) . ?
C2 N1 1.393(8) . ?
C2 H2A 0.9500 . ?
C3 N2 1.401(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.512(9) . ?
C4 P1 1.853(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.458(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(9) . ?
C6 P2 1.854(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.465(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.390(9) . ?
C8 C9 1.397(9) . ?
C8 P1 1.829(6) . ?
C9 C10 1.373(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.408(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.373(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.402(9) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(10) . ?
C14 C19 1.400(9) . ?
C14 P1 1.842(6) . ?
C15 C16 1.391(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(13) . ?
C16 H16A 0.9500 . ?
C17 C18 1.369(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(10) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.385(9) . ?
C20 C21 1.416(9) . ?
C20 P2 1.831(6) . ?
C21 C22 1.374(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(10) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.403(9) . ?
C26 C27 1.407(9) . ?
C26 P2 1.832(6) . ?
C27 C28 1.388(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.415(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.376(10) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 N3 1.321(8) . ?
C32 C33 1.380(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.378(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(8) . ?
C35 H35A 0.9500 . ?
C36 N3 1.356(7) . ?
C36 C41 1.473(8) . ?
C37 N4 1.338(8) . ?
C37 C38 1.364(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.366(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.381(8) . ?
C40 H40A 0.9500 . ?
C41 N4 1.360(7) . ?
C42 N5 1.360(8) . ?
C42 N6 1.363(8) . ?
C42 Ru2 2.045(6) . ?
C43 C44 1.316(11) . ?
C43 N5 1.384(9) . ?
C43 H43A 0.9500 . ?
C44 N6 1.382(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.519(10) . ?
C45 P3 1.839(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N5 1.461(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N6 1.473(8) . ?
C47 C48 1.536(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 P4 1.842(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.386(10) . ?
C49 C54 1.400(10) . ?
C49 P3 1.844(6) . ?
C50 C51 1.406(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.357(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.348(13) . ?
C52 H52A 0.9500 . ?
C53 C54 1.403(10) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.377(10) . ?
C55 C60 1.396(9) . ?
C55 P3 1.826(6) . ?
C56 C57 1.394(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.371(12) . ?
C57 H57A 0.9500 . ?
C58 C59 1.402(13) . ?
C58 H58A 0.9500 . ?
C59 C60 1.369(11) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.394(10) . ?
C61 C62 1.409(10) . ?
C61 P4 1.832(7) . ?
C62 C63 1.383(10) . ?
C62 H62A 0.9500 . ?
C63 C64 1.387(12) . ?
C63 H63A 0.9500 . ?
C64 C65 1.405(12) . ?
C64 H64A 0.9500 . ?
C65 C66 1.389(11) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.385(9) . ?
C67 C72 1.392(9) . ?
C67 P4 1.841(6) . ?
C68 C69 1.379(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.367(10) . ?
C69 H69A 0.9500 . ?
C70 C71 1.396(11) . ?
C70 H70A 0.9500 . ?
C71 C72 1.383(10) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 N7 1.326(8) . ?
C73 C74 1.398(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.372(11) . ?
C74 H74A 0.9500 . ?
C75 C76 1.362(11) . ?
C75 H75A 0.9500 . ?
C76 C77 1.391(9) . ?
C76 H76A 0.9500 . ?
C77 N7 1.363(7) . ?
C77 C78 1.476(9) . ?
C78 N8 1.348(8) . ?
C78 C79 1.390(8) . ?
C79 C80 1.391(10) . ?
C79 H79A 0.9500 . ?
C80 C81 1.374(11) . ?
C80 H80A 0.9500 . ?
C81 C82 1.407(9) . ?
C81 H81A 0.9500 . ?
C82 N8 1.331(8) . ?
C82 H82A 0.9500 . ?
Cl1 Ru1 2.4791(14) . ?
Cl2 Ru2 2.4840(14) . ?
N3 Ru1 2.127(5) . ?
N4 Ru1 2.178(5) . ?
N7 Ru2 2.179(5) . ?
N8 Ru2 2.133(5) . ?
P1 Ru1 2.2785(15) . ?
P2 Ru1 2.3155(15) . ?
P3 Ru2 2.2760(15) . ?
P4 Ru2 2.3096(15) . ?
N9 C83 1.3336 . ?
N9 C84 1.4473 . ?
N9 C85 1.4509 . ?
O1 C83 1.2282 . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
N10 C86 1.3338 . ?
N10 C87 1.4475 . ?
N10 C88 1.4510 . ?
O2 C86 1.2276 . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N11 C89 1.3347 . ?
N11 C90 1.4467 . ?
N11 C91 1.4512 . ?
O3 C89 1.2272 . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N12 C92 1.3343 . ?
N12 C93 1.4469 . ?
N12 C94 1.4513 . ?
O4 C92 1.2277 . ?
C92 H92A 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O5 H5D 1.0179 . ?
O5 H5C 1.0082 . ?
