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#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061778.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_4061778
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050643t
_journal_year                    2005
_chemical_formula_sum            'C36 H56 B Cl2 F4 N O4 Ru3'
_chemical_formula_weight         1027.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.791(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7187(8)
_cell_length_b                   11.2686(7)
_cell_length_c                   16.9618(12)
_cell_measurement_temperature    153(2)
_cell_volume                     1961.4(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.740
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C -0.4434(7) -0.0232(6) -0.3852(4) 0.0211(15) Uani 1 1 d . . .
C2 C -0.3460(7) 0.0458(5) -0.3274(4) 0.0197(15) Uani 1 1 d . . .
C3 C -0.2135(7) 0.0122(5) -0.3083(4) 0.0164(14) Uani 1 1 d . . .
C4 C -0.1741(7) -0.0860(6) -0.3493(4) 0.0195(15) Uani 1 1 d . . .
C5 C -0.2720(7) -0.1567(6) -0.4057(4) 0.0205(14) Uani 1 1 d . . .
C6 C -0.4056(7) -0.1243(5) -0.4244(4) 0.0191(14) Uani 1 1 d . . .
C7 C -0.5848(7) 0.0111(6) -0.4077(5) 0.0296(17) Uani 1 1 d . . .
H7A H -0.6167 0.0266 -0.4670 0.036 Uiso 1 1 calc R . .
H7B H -0.5947 0.0828 -0.3774 0.036 Uiso 1 1 calc R . .
H7C H -0.6352 -0.0537 -0.3934 0.036 Uiso 1 1 calc R . .
C8 C -0.3863(8) 0.1512(6) -0.2857(5) 0.0307(18) Uani 1 1 d . . .
H8A H -0.4740 0.1379 -0.2805 0.037 Uiso 1 1 calc R . .
H8B H -0.3864 0.2227 -0.3186 0.037 Uiso 1 1 calc R . .
H8C H -0.3248 0.1614 -0.2308 0.037 Uiso 1 1 calc R . .
C9 C -0.1124(7) 0.0843(6) -0.2457(5) 0.0311(18) Uani 1 1 d . . .
H9A H -0.1324 0.0834 -0.1928 0.037 Uiso 1 1 calc R . .
H9B H -0.1134 0.1663 -0.2651 0.037 Uiso 1 1 calc R . .
H9C H -0.0258 0.0499 -0.2386 0.037 Uiso 1 1 calc R . .
C10 C -0.0312(7) -0.1124(6) -0.3336(5) 0.0243(16) Uani 1 1 d . . .
H10A H 0.0138 -0.1023 -0.2748 0.029 Uiso 1 1 calc R . .
H10B H 0.0060 -0.0578 -0.3657 0.029 Uiso 1 1 calc R . .
H10C H -0.0203 -0.1943 -0.3499 0.029 Uiso 1 1 calc R . .
C11 C -0.2358(7) -0.2670(7) -0.4438(5) 0.0297(17) Uani 1 1 d . . .
H11A H -0.1429 -0.2837 -0.4191 0.036 Uiso 1 1 calc R . .
H11B H -0.2533 -0.2552 -0.5032 0.036 Uiso 1 1 calc R . .
H11C H -0.2874 -0.3340 -0.4337 0.036 Uiso 1 1 calc R . .
C12 C -0.5091(7) -0.1985(7) -0.4828(5) 0.0251(16) Uani 1 1 d . . .
H12A H -0.5527 -0.1512 -0.5315 0.030 Uiso 1 1 calc R . .
H12B H -0.5732 -0.2241 -0.4552 0.030 Uiso 1 1 calc R . .
H12C H -0.4688 -0.2683 -0.4997 0.030 Uiso 1 1 calc R . .
C13 C -0.0286(6) -0.2938(6) -0.0942(4) 0.0166(6) Uani 1 1 d . . .
C14 C -0.0438(6) -0.3850(5) -0.1572(4) 0.0166(6) Uani 1 1 d . . .
C15 C -0.1349(6) -0.4753(5) -0.1621(4) 0.0166(6) Uani 1 1 d . . .
C16 C -0.2096(6) -0.4846(5) -0.1034(4) 0.0166(6) Uani 1 1 d . . .
C17 C -0.1904(6) -0.3955(5) -0.0394(4) 0.0166(6) Uani 1 1 d . . .
C18 C -0.0966(6) -0.3034(6) -0.0339(4) 0.0166(6) Uani 1 1 d . . .
C19 C 0.0595(7) -0.1900(6) -0.0930(5) 0.0232(15) Uani 1 1 d . . .
H19A H 0.0600 -0.1716 -0.1494 0.028 Uiso 1 1 calc R . .
H19B H 0.1481 -0.2096 -0.0597 0.028 Uiso 1 1 calc R . .
H19C H 0.0279 -0.1210 -0.0693 0.028 Uiso 1 1 calc R . .
C20 C 0.0384(7) -0.3868(7) -0.2155(5) 0.0289(17) Uani 1 1 d . . .
H20A H 0.0905 -0.4597 -0.2071 0.035 Uiso 1 1 calc R . .
H20B H 0.0965 -0.3178 -0.2051 0.035 Uiso 1 1 calc R . .
H20C H -0.0182 -0.3842 -0.2723 0.035 Uiso 1 1 calc R . .
C21 C -0.1600(7) -0.5642(6) -0.2317(5) 0.0286(17) Uani 1 1 d . . .
H21A H -0.0942 -0.6271 -0.2174 0.034 Uiso 1 1 calc R . .
H21B H -0.1553 -0.5242 -0.2821 0.034 Uiso 1 1 calc R . .
H21C H -0.2468 -0.5989 -0.2407 0.034 Uiso 1 1 calc R . .
C22 C -0.3075(7) -0.5822(6) -0.1087(5) 0.0268(17) Uani 1 1 d . . .
H22A H -0.2857 -0.6498 -0.1386 0.032 Uiso 1 1 calc R . .
H22B H -0.3948 -0.5532 -0.1379 0.032 Uiso 1 1 calc R . .
H22C H -0.3057 -0.6072 -0.0530 0.032 Uiso 1 1 calc R . .
C23 C -0.2674(7) -0.4003(7) 0.0212(5) 0.0250(16) Uani 1 1 d . . .
H23A H -0.2173 -0.4423 0.0709 0.030 Uiso 1 1 calc R . .
H23B H -0.3496 -0.4422 -0.0033 0.030 Uiso 1 1 calc R . .
H23C H -0.2859 -0.3194 0.0359 0.030 Uiso 1 1 calc R . .
C24 C -0.0668(8) -0.2173(6) 0.0379(5) 0.0287(17) Uani 1 1 d . . .
H24A H 0.0276 -0.2050 0.0586 0.034 Uiso 1 1 calc R . .
H24B H -0.0988 -0.2499 0.0820 0.034 Uiso 1 1 calc R . .
H24C H -0.1099 -0.1413 0.0196 0.034 Uiso 1 1 calc R . .
C25 C -0.6698(6) -0.3724(6) -0.2852(4) 0.0178(6) Uani 1 1 d . . .
C26 C -0.6253(6) -0.4007(6) -0.2007(4) 0.0178(6) Uani 1 1 d . . .
H26 H -0.6028 -0.4802 -0.1840 0.021 Uiso 1 1 calc R . .
C27 C -0.6140(6) -0.3106(6) -0.1404(4) 0.0178(6) Uani 1 1 d . . .
H27 H -0.5828 -0.3302 -0.0836 0.021 Uiso 1 1 calc R . .
C28 C -0.6493(6) -0.1911(6) -0.1646(4) 0.0178(6) Uani 1 1 d . . .
H28 H -0.6471 -0.1317 -0.1245 0.021 Uiso 1 1 calc R . .
C29 C -0.6874(6) -0.1626(6) -0.2491(4) 0.0178(6) Uani 1 1 d . . .
H29 H -0.7057 -0.0825 -0.2659 0.021 Uiso 1 1 calc R . .
C30 C -0.6988(6) -0.2525(6) -0.3095(4) 0.0178(6) Uani 1 1 d . . .
H30 H -0.7260 -0.2324 -0.3663 0.021 Uiso 1 1 calc R . .
C31 C -0.6839(7) -0.4718(5) -0.3476(4) 0.0175(14) Uani 1 1 d . . .
H31A H -0.7477 -0.5294 -0.3364 0.021 Uiso 1 1 calc R . .
C32 C -0.5600(6) -0.5418(6) -0.3414(5) 0.0196(14) Uani 1 1 d . . .
H32A H -0.5129 -0.5553 -0.2826 0.023 Uiso 1 1 calc R . .
H32B H -0.5832 -0.6202 -0.3679 0.023 Uiso 1 1 calc R . .
C33 C -0.8594(7) -0.3942(6) -0.4630(5) 0.0230(15) Uani 1 1 d . . .
C34 C -1.0035(8) -0.3026(9) -0.5801(5) 0.044(2) Uani 1 1 d . . .
H34A H -1.0710 -0.3307 -0.5551 0.053 Uiso 1 1 calc R . .
H34B H -1.0337 -0.3198 -0.6398 0.053 Uiso 1 1 calc R . .
C35 C -0.9848(14) -0.1729(9) -0.5670(7) 0.077(4) Uani 1 1 d . . .
H35A H -0.9119 -0.1467 -0.5868 0.092 Uiso 1 1 calc R . .
H35B H -0.9656 -0.1551 -0.5082 0.092 Uiso 1 1 calc R . .
H35C H -1.0644 -0.1313 -0.5975 0.092 Uiso 1 1 calc R . .
C36 C -0.3822(9) 0.0192(7) -0.0692(5) 0.0368(19) Uani 1 1 d . . .
H36A H -0.4502 0.0815 -0.0818 0.044 Uiso 1 1 calc R . .
H36B H -0.3942 -0.0303 -0.1190 0.044 Uiso 1 1 calc R . .
B1 B 0.2915(7) 0.2219(7) -0.2244(5) 0.0267(19) Uani 1 1 d D . .
Cl1 Cl -0.4006(2) -0.06953(16) 0.01169(12) 0.0333(4) Uani 1 1 d . . .
Cl2 Cl -0.2267(2) 0.08646(19) -0.04358(16) 0.0492(6) Uani 1 1 d . . .
F1 F 0.2925(5) 0.2346(5) -0.3055(3) 0.0468(8) Uani 1 1 d D A .
F2A F 0.4056(11) 0.2515(10) -0.1655(7) 0.0468(8) Uani 0.50 1 d PD A 1
F3A F 0.2529(12) 0.1080(9) -0.2152(7) 0.0468(8) Uani 0.50 1 d PD A 1
F4A F 0.1906(11) 0.2996(9) -0.2149(7) 0.0468(8) Uani 0.50 1 d PD A 1
F2B F 0.3879(11) 0.2999(9) -0.1793(7) 0.0468(8) Uani 0.50 1 d PD A 2
F3B F 0.3307(11) 0.1056(9) -0.1985(7) 0.0468(8) Uani 0.50 1 d PD A 2
F4B F 0.1761(10) 0.2473(10) -0.2107(7) 0.0468(8) Uani 0.50 1 d PD A 2
N1 N -0.7367(5) -0.4350(5) -0.4318(4) 0.0231(13) Uani 1 1 d . . .
H1N H -0.6656 -0.4403 -0.4471 0.050 Uiso 1 1 d . . .
O1 O -0.3646(4) -0.3138(4) -0.2729(3) 0.0133(8) Uani 1 1 d . . .
O2 O -0.4763(5) -0.4807(4) -0.3800(3) 0.0242(11) Uani 1 1 d . . .
H2A H -0.4170 -0.4267 -0.3543 0.050 Uiso 1 1 d . . .
O3 O -0.9381(5) -0.3863(4) -0.4244(3) 0.0280(12) Uani 1 1 d . . .
O4 O -0.8819(5) -0.3646(5) -0.5429(3) 0.0330(13) Uani 1 1 d . . .
Ru1 Ru -0.32662(5) -0.14335(4) -0.28934(3) 0.01198(12) Uani 1 1 d . . .
H3 H -0.4016 -0.1634 -0.2179 0.050 Uiso 1 1 d . . .
H1 H -0.2049 -0.1805 -0.2161 0.050 Uiso 1 1 d . . .
Ru2 Ru -0.23694(4) -0.30479(4) -0.16060(3) 0.01121(11) Uani 1 1 d . . .
H2 H -0.3381 -0.2215 -0.1604 0.050 Uiso 1 1 d . . .
Ru3 Ru -0.49976(4) -0.25478(4) -0.22165(3) 0.01122(11) Uani 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 1.435(9) . ?
C1 C2 1.437(10) . ?
C1 C7 1.503(10) . ?
C1 Ru1 2.206(7) . ?
C2 C3 1.414(10) . ?
C2 C8 1.508(9) . ?
C2 Ru1 2.219(6) . ?
C3 C4 1.434(9) . ?
C3 C9 1.517(10) . ?
C3 Ru1 2.207(6) . ?
C4 C5 1.439(10) . ?
C4 C10 1.507(10) . ?
C4 Ru1 2.255(6) . ?
C5 C6 1.422(10) . ?
C5 C11 1.502(10) . ?
C5 Ru1 2.221(6) . ?
C6 C12 1.508(10) . ?
C6 Ru1 2.212(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.422(8) . ?
C13 C14 1.457(9) . ?
C13 C19 1.500(9) . ?
C13 Ru2 2.195(6) . ?
C14 C15 1.396(9) . ?
C14 C20 1.503(9) . ?
C14 Ru2 2.244(6) . ?
C15 C16 1.451(9) . ?
C15 C21 1.511(9) . ?
C15 Ru2 2.215(6) . ?
C16 C17 1.449(9) . ?
C16 C22 1.505(9) . ?
C16 Ru2 2.229(6) . ?
C17 C18 1.429(9) . ?
C17 C23 1.495(9) . ?
C17 Ru2 2.220(7) . ?
C18 C24 1.517(10) . ?
C18 Ru2 2.240(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.410(10) . ?
C25 C30 1.420(9) . ?
C25 C31 1.519(9) . ?
C25 Ru3 2.259(7) . ?
C26 C27 1.421(9) . ?
C26 Ru3 2.217(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.428(9) . ?
C27 Ru3 2.185(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(10) . ?
C28 Ru3 2.217(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(9) . ?
C29 Ru3 2.191(6) . ?
C29 H29 0.9500 . ?
C30 Ru3 2.222(6) . ?
C30 H30 0.9500 . ?
C31 N1 1.437(9) . ?
C31 C32 1.522(9) . ?
C31 H31A 1.0000 . ?
C32 O2 1.431(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O3 1.212(8) . ?
C33 N1 1.349(9) . ?
C33 O4 1.349(9) . ?
C34 O4 1.453(9) . ?
C34 C35 1.482(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Cl1 1.753(9) . ?
C36 Cl2 1.767(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
B1 F4B 1.353(12) . ?
B1 F3A 1.371(12) . ?
B1 F2A 1.378(14) . ?
B1 F1 1.386(9) . ?
B1 F2B 1.403(13) . ?
B1 F3B 1.407(12) . ?
B1 F4A 1.436(12) . ?
N1 H1N 0.8748 . ?
O1 Ru1 1.999(4) . ?
O1 Ru2 2.001(4) . ?
O1 Ru3 2.007(4) . ?
O2 H2A 0.8965 . ?
Ru1 Ru3 2.7514(6) . ?
Ru1 Ru2 2.7910(7) . ?
Ru1 H3 1.6517 . ?
Ru1 H1 1.5762 . ?
Ru2 Ru3 2.7641(7) . ?
Ru2 H1 1.7756 . ?
Ru2 H2 1.4348 . ?
Ru3 H3 1.4604 . ?
Ru3 H2 1.7840 . ?
