#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:15:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178891 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/20/4112054.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_4112054
loop_
_publ_author_name
'Brandon R. Galan'
'Milan Gembicky'
'Paulina M. Dominiak'
'Jerome B. Keister'
'Steven T. Diver'
_publ_section_title
;
 Carbon Monoxide-Promoted Carbene Insertion into the Aryl Substituent of
 an N-Heterocyclic Carbene Ligand: Buchner Reaction in a Ruthenium Carbene
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15702
_journal_page_last               15703
_journal_paper_doi               10.1021/ja0545618
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         '4(C42 H61 Cl2 N2 O2 P Ru), C15 H30 O5'
_chemical_formula_sum            'C183 H274 Cl8 N8 O13 P4 Ru4'
_chemical_formula_weight         3605.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   37.7428(8)
_cell_length_b                   17.4293(4)
_cell_length_c                   14.3941(3)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     9233.9(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123186
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS v2.10; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+13.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                9856
_reflns_number_total             11498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0545618si20050715_120344.cif
_cod_data_source_block           methylene
_cod_database_code               4112054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ru1 Ru 0.134803(3) 0.164159(7) 0.474968(9) 0.01426(4) Uani 1 1 d . . .
O1 O 0.21785(3) 0.15803(7) 0.53827(10) 0.0250(3) Uani 1 1 d . . .
C1 C 0.18732(5) 0.15258(9) 0.50932(12) 0.0185(3) Uani 1 1 d . . .
O2 O 0.06051(4) 0.23924(8) 0.45797(12) 0.0351(4) Uani 1 1 d . . .
C2 C 0.08617(5) 0.20381(10) 0.46124(14) 0.0229(4) Uani 1 1 d . . .
Cl1 Cl 0.145631(13) 0.21913(2) 0.63266(3) 0.02422(9) Uani 1 1 d . . .
Cl2 Cl 0.124454(12) 0.09494(2) 0.32644(3) 0.02085(9) Uani 1 1 d . . .
P1 P 0.143960(11) 0.27989(2) 0.38486(3) 0.01538(8) Uani 1 1 d . . .
N1 N 0.09273(4) 0.03463(8) 0.55460(10) 0.0173(3) Uani 1 1 d . . .
N2 N 0.14667(4) -0.00307(8) 0.54860(10) 0.0168(3) Uani 1 1 d . . .
C3 C 0.12412(4) 0.05755(9) 0.53307(11) 0.0156(3) Uani 1 1 d . . .
C4 C 0.09241(5) -0.04688(10) 0.58154(13) 0.0209(3) Uani 1 1 d . . .
H4A H 0.0751 -0.0767 0.5331 0.025 Uiso 1 1 calc R . .
H4B H 0.0860 -0.0531 0.6441 0.025 Uiso 1 1 calc R . .
C5 C 0.13132(5) -0.07138(10) 0.58592(13) 0.0222(4) Uani 1 1 d . . .
H5A H 0.1443 -0.0829 0.6521 0.027 Uiso 1 1 calc R . .
H5B H 0.1323 -0.1169 0.5455 0.027 Uiso 1 1 calc R . .
C6 C 0.06063(5) 0.07808(10) 0.55505(12) 0.0182(3) Uani 1 1 d . . .
C7 C 0.05725(5) 0.11312(10) 0.64002(13) 0.0205(3) Uani 1 1 d . . .
C8 C 0.08636(5) 0.10573(11) 0.72998(13) 0.0243(4) Uani 1 1 d . . .
H8A H 0.0806 0.1393 0.7792 0.036 Uiso 1 1 calc R . .
H8B H 0.1099 0.1206 0.7171 0.036 Uiso 1 1 calc R . .
H8C H 0.0876 0.0524 0.7521 0.036 Uiso 1 1 calc R . .
C9 C 0.02578(5) 0.15480(10) 0.63980(14) 0.0241(4) Uani 1 1 d . . .
H9 H 0.0234 0.1806 0.6962 0.029 Uiso 1 1 calc R . .
C10 C -0.00239(5) 0.15967(11) 0.55864(15) 0.0257(4) Uani 1 1 d . . .
C11 C -0.03590(5) 0.20611(12) 0.56097(17) 0.0340(5) Uani 1 1 d . . .
H11A H -0.0482 0.2199 0.4958 0.051 Uiso 1 1 calc R . .
H11B H -0.0289 0.2529 0.5982 0.051 Uiso 1 1 calc R . .
H11C H -0.0523 0.1757 0.5904 0.051 Uiso 1 1 calc R . .
C12 C 0.00116(5) 0.12006(10) 0.47751(14) 0.0235(4) Uani 1 1 d . . .
H12 H -0.0183 0.1214 0.4228 0.028 Uiso 1 1 calc R . .
C13 C 0.03226(5) 0.07853(10) 0.47395(13) 0.0201(3) Uani 1 1 d . . .
C14 C 0.03535(5) 0.03809(11) 0.38361(13) 0.0254(4) Uani 1 1 d . . .
H14A H 0.0147 0.0523 0.3322 0.038 Uiso 1 1 calc R . .
H14B H 0.0353 -0.0175 0.3936 0.038 Uiso 1 1 calc R . .
H14C H 0.0581 0.0532 0.3663 0.038 Uiso 1 1 calc R . .
C15 C 0.18398(5) -0.00754(9) 0.54249(12) 0.0177(3) Uani 1 1 d . . .
C16 C 0.19214(5) -0.02864(10) 0.44810(12) 0.0209(3) Uani 1 1 d . . .
H16A H 0.2112 0.0055 0.4339 0.025 Uiso 1 1 calc R . .
H16B H 0.1700 -0.0229 0.3967 0.025 Uiso 1 1 calc R . .
C17 C 0.20490(5) -0.11064(10) 0.45377(12) 0.0222(4) Uani 1 1 d . . .
C18 C 0.18058(6) -0.16959(11) 0.39625(14) 0.0290(4) Uani 1 1 d . . .
H18A H 0.1910 -0.2208 0.4116 0.044 Uiso 1 1 calc R . .
H18B H 0.1783 -0.1593 0.3283 0.044 Uiso 1 1 calc R . .
H18C H 0.1565 -0.1672 0.4113 0.044 Uiso 1 1 calc R . .
C19 C 0.23717(5) -0.12822(10) 0.50983(13) 0.0223(4) Uani 1 1 d . . .
H19 H 0.2455 -0.1794 0.5073 0.027 Uiso 1 1 calc R . .
C20 C 0.26052(5) -0.07574(10) 0.57408(12) 0.0197(3) Uani 1 1 d . . .
C21 C 0.30057(5) -0.09423(11) 0.59528(14) 0.0268(4) Uani 1 1 d . . .
H21A H 0.3143 -0.0519 0.6312 0.040 Uiso 1 1 calc R . .
H21B H 0.3084 -0.1014 0.5353 0.040 Uiso 1 1 calc R . .
H21C H 0.3051 -0.1414 0.6331 0.040 Uiso 1 1 calc R . .
C22 C 0.24808(5) -0.01864(10) 0.62205(12) 0.0201(3) Uani 1 1 d . . .
H22 H 0.2660 0.0134 0.6600 0.024 Uiso 1 1 calc R . .
C23 C 0.21048(5) -0.00083(9) 0.62204(12) 0.0178(3) Uani 1 1 d . . .
C24 C 0.20302(5) 0.02602(11) 0.71523(12) 0.0233(4) Uani 1 1 d . . .
H24A H 0.1790 0.0503 0.7038 0.035 Uiso 1 1 calc R . .
H24B H 0.2216 0.0632 0.7446 0.035 Uiso 1 1 calc R . .
H24C H 0.2036 -0.0180 0.7579 0.035 Uiso 1 1 calc R . .
C25 C 0.10074(5) 0.31698(10) 0.30898(13) 0.0213(3) Uani 1 1 d . . .
H25 H 0.0849 0.3287 0.3544 0.026 Uiso 1 1 calc R . .
C26 C 0.07936(5) 0.25794(11) 0.23930(14) 0.0272(4) Uani 1 1 d . . .
H26A H 0.0919 0.2485 0.1869 0.033 Uiso 1 1 calc R . .
H26B H 0.0780 0.2088 0.2728 0.033 Uiso 1 1 calc R . .
C27 C 0.04112(6) 0.28799(13) 0.19862(17) 0.0362(5) Uani 1 1 d . . .
H27A H 0.0277 0.2502 0.1527 0.043 Uiso 1 1 calc R . .
H27B H 0.0281 0.2936 0.2509 0.043 Uiso 1 1 calc R . .
C28 C 0.04149(6) 0.36468(15) 0.14895(18) 0.0441(6) Uani 1 1 d . . .
H28A H 0.0163 0.3842 0.1287 0.053 Uiso 1 1 calc R . .
H28B H 0.0513 0.3577 0.0912 0.053 Uiso 1 1 calc R . .
C29 C 0.06458(6) 0.42321(13) 0.21457(18) 0.0405(5) Uani 1 1 d . . .
H292 H 0.0527 0.4359 0.2675 0.049 Uiso 1 1 calc R . .
H29B H 0.0663 0.4709 0.1785 0.049 Uiso 1 1 calc R . .
C30 C 0.10277(5) 0.39219(11) 0.25523(14) 0.0274(4) Uani 1 1 d . . .
H30A H 0.1169 0.4305 0.2991 0.033 Uiso 1 1 calc R . .
H30B H 0.1154 0.3832 0.2028 0.033 Uiso 1 1 calc R . .
C31 C 0.17339(5) 0.26930(10) 0.29651(12) 0.0186(3) Uani 1 1 d . . .
H31 H 0.1565 0.2535 0.2357 0.022 Uiso 1 1 calc R . .
C32 C 0.19100(5) 0.34429(10) 0.27275(13) 0.0208(3) Uani 1 1 d . . .
H32A H 0.1723 0.3849 0.2577 0.025 Uiso 1 1 calc R . .
H32B H 0.2096 0.3611 0.3289 0.025 Uiso 1 1 calc R . .
C33 C 0.20873(5) 0.33313(11) 0.18763(14) 0.0247(4) Uani 1 1 d . . .
H33A H 0.1898 0.3205 0.1303 0.030 Uiso 1 1 calc R . .
H33B H 0.2205 0.3816 0.1751 0.030 Uiso 1 1 calc R . .
C34 C 0.23676(5) 0.26950(11) 0.20605(14) 0.0248(4) Uani 1 1 d . . .
H34A H 0.2572 0.2846 0.2587 0.030 Uiso 1 1 calc R . .
H34B H 0.2465 0.2613 0.1484 0.030 Uiso 1 1 calc R . .
C35 C 0.21999(5) 0.19524(11) 0.23201(14) 0.0244(4) Uani 1 1 d . . .
H35A H 0.2391 0.1553 0.2474 0.029 Uiso 1 1 calc R . .
H35B H 0.2014 0.1772 0.1766 0.029 Uiso 1 1 calc R . .
C36 C 0.20245(5) 0.20631(10) 0.31739(13) 0.0216(3) Uani 1 1 d . . .
H36A H 0.2213 0.2206 0.3742 0.026 Uiso 1 1 calc R . .
H36B H 0.1912 0.1575 0.3313 0.026 Uiso 1 1 calc R . .
C37 C 0.16078(5) 0.36564(10) 0.45737(12) 0.0183(3) Uani 1 1 d . . .
H37 H 0.1647 0.4070 0.4125 0.022 Uiso 1 1 calc R . .
C38 C 0.13236(5) 0.39542(10) 0.51081(14) 0.0233(4) Uani 1 1 d . . .
H38A H 0.1099 0.4097 0.4641 0.028 Uiso 1 1 calc R . .
H38B H 0.1262 0.3541 0.5518 0.028 Uiso 1 1 calc R . .
C39 C 0.14667(6) 0.46519(11) 0.57236(15) 0.0297(4) Uani 1 1 d . . .
H39A H 0.1493 0.5089 0.5306 0.036 Uiso 1 1 calc R . .
H39B H 0.1289 0.4799 0.6104 0.036 Uiso 1 1 calc R . .
C40 C 0.18312(6) 0.44857(12) 0.63904(14) 0.0325(5) Uani 1 1 d . . .
H40A H 0.1921 0.4954 0.6757 0.039 Uiso 1 1 calc R . .
H40B H 0.1800 0.4081 0.6848 0.039 Uiso 1 1 calc R . .
C41 C 0.21081(5) 0.42253(11) 0.58350(14) 0.0269(4) Uani 1 1 d . . .
H41A H 0.2343 0.4118 0.6282 0.032 Uiso 1 1 calc R . .
H41B H 0.2148 0.4639 0.5398 0.032 Uiso 1 1 calc R . .
C42 C 0.19748(5) 0.35038(10) 0.52627(13) 0.0211(3) Uani 1 1 d . . .
H42A H 0.1948 0.3082 0.5702 0.025 Uiso 1 1 calc R . .
H42B H 0.2156 0.3344 0.4897 0.025 Uiso 1 1 calc R . .
O1S O 0.11602(13) 0.6885(3) 0.4785(4) 0.0793(14) Uani 0.50 1 d P A 1
C1S C 0.10183(14) 0.6556(3) 0.4056(5) 0.0494(13) Uani 0.50 1 d P A 1
C2S C 0.10669(18) 0.6798(4) 0.3120(5) 0.0637(17) Uani 0.50 1 d P A 1
H2S3 H 0.0837 0.7004 0.2749 0.096 Uiso 0.50 1 calc PR A 1
H2S2 H 0.1141 0.6357 0.2786 0.096 Uiso 0.50 1 calc PR A 1
H2S1 H 0.1255 0.7195 0.3199 0.096 Uiso 0.50 1 calc PR A 1
C3S C 0.07785(17) 0.5876(3) 0.4084(5) 0.0574(15) Uani 0.50 1 d P A 1
H3S3 H 0.0872 0.5434 0.3793 0.086 Uiso 0.50 1 calc PR A 1
H3S2 H 0.0531 0.5993 0.3730 0.086 Uiso 0.50 1 calc PR A 1
H3S1 H 0.0775 0.5757 0.4747 0.086 Uiso 0.50 1 calc PR A 1
O2S O 0.01758(13) 0.6557(3) 0.2350(4) 0.0723(13) Uani 0.50 1 d P . 2
C4S C 0.04293(18) 0.6471(3) 0.1968(5) 0.0595(16) Uani 0.50 1 d P B 2
C5S C 0.0814(2) 0.6594(4) 0.2477(6) 0.080(2) Uani 0.50 1 d P B 2
H5S3 H 0.0927 0.6972 0.2129 0.120 Uiso 0.50 1 calc PR B 2
H5S2 H 0.0947 0.6108 0.2514 0.120 Uiso 0.50 1 calc PR B 2
H5S1 H 0.0821 0.6784 0.3122 0.120 Uiso 0.50 1 calc PR B 2
C6S C 0.03646(13) 0.6258(3) 0.0961(3) 0.0702(13) Uani 0.50 1 d P B 2
H6S3 H 0.0166 0.5884 0.0815 0.105 Uiso 0.50 1 calc PR B 2
H6S2 H 0.0586 0.6031 0.0828 0.105 Uiso 0.50 1 calc PR B 2
H6S1 H 0.0299 0.6716 0.0566 0.105 Uiso 0.50 1 calc PR B 2
O3S O -0.0242(3) 0.4783(6) 0.0120(6) 0.075(3) Uani 0.25 1 d P . 3
C7S C 0.03646(13) 0.6258(3) 0.0961(3) 0.0702(13) Uani 0.25 1 d P C 3
H7S1 H 0.0442 0.6564 0.0471 0.105 Uiso 0.25 1 calc PR C 3
H7S2 H 0.0579 0.6073 0.1422 0.105 Uiso 0.25 1 calc PR C 3
H7S3 H 0.0216 0.6575 0.1289 0.105 Uiso 0.25 1 calc PR C 3
C8S C 0.0145(4) 0.5586(7) 0.0503(7) 0.055(3) Uani 0.25 1 d P . 3
C9S C -0.0206(4) 0.5402(8) 0.0799(10) 0.067(3) Uani 0.25 1 d P D 3
H9S1 H -0.0345 0.5028 0.0355 0.101 Uiso 0.25 1 calc PR D 3
H9S2 H -0.0349 0.5873 0.0789 0.101 Uiso 0.25 1 calc PR D 3
H9S3 H -0.0152 0.5187 0.1444 0.101 Uiso 0.25 1 calc PR D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 Ru1 C1 162.96(7) . .
C2 Ru1 C3 95.45(7) . .
C1 Ru1 C3 94.65(7) . .
C2 Ru1 Cl2 97.17(6) . .
C1 Ru1 Cl2 97.44(5) . .
C3 Ru1 Cl2 84.45(4) . .
C2 Ru1 Cl1 85.03(6) . .
C1 Ru1 Cl1 81.44(5) . .
C3 Ru1 Cl1 89.10(4) . .
Cl2 Ru1 Cl1 173.346(15) . .
C2 Ru1 P1 83.92(5) . .
C1 Ru1 P1 87.99(5) . .
C3 Ru1 P1 171.81(4) . .
Cl2 Ru1 P1 87.532(14) . .
Cl1 Ru1 P1 98.965(15) . .
O1 C1 Ru1 167.43(15) . .
O2 C2 Ru1 167.82(16) . .
C37 P1 C25 101.33(8) . .
C37 P1 C31 106.33(8) . .
C25 P1 C31 102.10(8) . .
C37 P1 Ru1 115.74(6) . .
C25 P1 Ru1 112.67(6) . .
C31 P1 Ru1 116.75(6) . .
C3 N1 C6 129.19(14) . .
C3 N1 C4 113.86(14) . .
C6 N1 C4 116.95(13) . .
C3 N2 C15 128.87(14) . .
C3 N2 C5 114.17(14) . .
C15 N2 C5 116.66(14) . .
N2 C3 N1 106.55(14) . .
N2 C3 Ru1 126.01(12) . .
N1 C3 Ru1 127.25(12) . .
N1 C4 C5 102.59(13) . .
N2 C5 C4 102.25(14) . .
C7 C6 C13 121.78(16) . .
C7 C6 N1 118.48(15) . .
C13 C6 N1 119.47(16) . .
C9 C7 C6 117.98(17) . .
C9 C7 C8 120.42(17) . .
C6 C7 C8 121.60(16) . .
C7 C9 C10 121.65(18) . .
C12 C10 C9 118.41(17) . .
C12 C10 C11 121.54(18) . .
C9 C10 C11 120.04(19) . .
C10 C12 C13 121.97(17) . .
C12 C13 C6 117.97(17) . .
C12 C13 C14 120.20(17) . .
C6 C13 C14 121.79(16) . .
C23 C15 N2 119.84(15) . .
C23 C15 C16 121.79(15) . .
N2 C15 C16 118.00(15) . .
C15 C16 C17 108.08(14) . .
C19 C17 C18 122.68(17) . .
C19 C17 C16 119.18(17) . .
C18 C17 C16 118.14(16) . .
C17 C19 C20 125.63(17) . .
C22 C20 C19 123.93(16) . .
C22 C20 C21 119.93(17) . .
C19 C20 C21 115.71(16) . .
C20 C22 C23 127.33(17) . .
C15 C23 C22 121.50(15) . .
C15 C23 C24 122.27(16) . .
C22 C23 C24 116.23(15) . .
C30 C25 C26 108.74(15) . .
C30 C25 P1 117.18(13) . .
C26 C25 P1 114.53(13) . .
C27 C26 C25 109.67(16) . .
C28 C27 C26 112.13(18) . .
C27 C28 C29 111.16(19) . .
C28 C29 C30 111.18(19) . .
C29 C30 C25 110.32(17) . .
C36 C31 C32 109.04(14) . .
C36 C31 P1 116.31(12) . .
C32 C31 P1 114.67(12) . .
C33 C32 C31 110.88(14) . .
C34 C33 C32 111.38(15) . .
C33 C34 C35 110.67(15) . .
C34 C35 C36 111.52(15) . .
C35 C36 C31 110.50(15) . .
C42 C37 C38 111.30(14) . .
C42 C37 P1 111.79(12) . .
C38 C37 P1 111.31(12) . .
C39 C38 C37 111.17(15) . .
C40 C39 C38 111.57(16) . .
C41 C40 C39 110.89(16) . .
C40 C41 C42 110.31(16) . .
C41 C42 C37 110.36(15) . .
O1S C1S C2S 122.7(6) . .
O1S C1S C3S 120.3(6) . .
C2S C1S C3S 117.0(6) . .
C4S O2S O2S 167.9(7) . 2
O2S C4S C6S 120.3(6) . .
O2S C4S C5S 122.7(7) . .
C6S C4S C5S 117.0(5) . .
O3S C8S C9S 121.2(13) 5_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C2 1.9302(19) .
Ru1 C1 1.9442(18) .
Ru1 C3 2.1128(16) .
Ru1 Cl2 2.4102(4) .
Ru1 Cl1 2.4138(4) .
Ru1 P1 2.4636(4) .
O1 C1 1.139(2) .
O2 C2 1.141(2) .
P1 C37 1.8526(17) .
P1 C25 1.8661(18) .
P1 C31 1.8736(17) .
N1 C3 1.350(2) .
N1 C6 1.430(2) .
N1 C4 1.473(2) .
N2 C3 1.344(2) .
N2 C15 1.432(2) .
N2 C5 1.476(2) .
C4 C5 1.517(2) .
C6 C7 1.398(2) .
C6 C13 1.398(2) .
C7 C9 1.392(3) .
C7 C8 1.507(2) .
C9 C10 1.397(3) .
C10 C12 1.388(3) .
C10 C11 1.508(3) .
C12 C13 1.390(3) .
C13 C14 1.506(3) .
C15 C23 1.348(2) .
C15 C16 1.504(2) .
C16 C17 1.505(2) .
C17 C19 1.339(3) .
C17 C18 1.499(3) .
C19 C20 1.452(3) .
C20 C22 1.353(2) .
C20 C21 1.509(2) .
C22 C23 1.453(2) .
C23 C24 1.505(2) .
C25 C30 1.533(3) .
C25 C26 1.535(3) .
C26 C27 1.525(3) .
C27 C28 1.517(3) .
C28 C29 1.526(3) .
C29 C30 1.529(3) .
C31 C36 1.534(2) .
C31 C32 1.539(2) .
C32 C33 1.533(2) .
C33 C34 1.515(3) .
C34 C35 1.523(3) .
C35 C36 1.532(2) .
C37 C42 1.538(2) .
C37 C38 1.542(2) .
C38 C39 1.531(3) .
C39 C40 1.521(3) .
C40 C41 1.519(3) .
C41 C42 1.526(2) .
O1S C1S 1.212(7) .
C1S C2S 1.461(8) .
C1S C3S 1.497(8) .
O2S C4S 1.213(7) .
O2S O2S 1.484(8) 2
C4S C6S 1.464(8) .
C4S C5S 1.490(10) .
O3S C8S 1.222(13) 5_565
C8S O3S 1.222(13) 5_565
C8S C9S 1.515(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C2 Ru1 C1 O1 4.0(8) .
C3 Ru1 C1 O1 -122.2(7) .
Cl2 Ru1 C1 O1 152.8(7) .
Cl1 Ru1 C1 O1 -33.8(7) .
P1 Ru1 C1 O1 65.6(7) .
C1 Ru1 C2 O2 15.7(10) .
C3 Ru1 C2 O2 141.8(8) .
Cl2 Ru1 C2 O2 -133.2(8) .
Cl1 Ru1 C2 O2 53.2(8) .
P1 Ru1 C2 O2 -46.4(8) .
C2 Ru1 P1 C37 90.92(8) .
C1 Ru1 P1 C37 -74.06(8) .
C3 Ru1 P1 C37 176.9(3) .
Cl2 Ru1 P1 C37 -171.60(6) .
Cl1 Ru1 P1 C37 6.95(6) .
C2 Ru1 P1 C25 -25.04(9) .
C1 Ru1 P1 C25 169.98(8) .
C3 Ru1 P1 C25 60.9(3) .
Cl2 Ru1 P1 C25 72.44(7) .
Cl1 Ru1 P1 C25 -109.01(7) .
C2 Ru1 P1 C31 -142.74(9) .
C1 Ru1 P1 C31 52.28(8) .
C3 Ru1 P1 C31 -56.8(3) .
Cl2 Ru1 P1 C31 -45.26(6) .
Cl1 Ru1 P1 C31 133.29(6) .
C15 N2 C3 N1 -175.55(15) .
C5 N2 C3 N1 -2.09(19) .
C15 N2 C3 Ru1 9.2(2) .
C5 N2 C3 Ru1 -177.33(12) .
C6 N1 C3 N2 176.46(16) .
C4 N1 C3 N2 -3.26(19) .
C6 N1 C3 Ru1 -8.4(3) .
C4 N1 C3 Ru1 171.90(12) .
C2 Ru1 C3 N2 171.08(14) .
C1 Ru1 C3 N2 -22.67(15) .
Cl2 Ru1 C3 N2 74.38(14) .
Cl1 Ru1 C3 N2 -104.01(14) .
P1 Ru1 C3 N2 85.9(4) .
C2 Ru1 C3 N1 -3.19(15) .
C1 Ru1 C3 N1 163.07(15) .
Cl2 Ru1 C3 N1 -99.89(14) .
Cl1 Ru1 C3 N1 81.73(14) .
P1 Ru1 C3 N1 -88.3(3) .
C3 N1 C4 C5 6.87(19) .
C6 N1 C4 C5 -172.89(15) .
C3 N2 C5 C4 6.15(19) .
C15 N2 C5 C4 -179.55(14) .
N1 C4 C5 N2 -7.13(17) .
C3 N1 C6 C7 -92.1(2) .
C4 N1 C6 C7 87.60(19) .
C3 N1 C6 C13 93.8(2) .
C4 N1 C6 C13 -86.50(19) .
C13 C6 C7 C9 -5.6(3) .
N1 C6 C7 C9 -179.54(15) .
C13 C6 C7 C8 173.71(16) .
N1 C6 C7 C8 -0.3(2) .
C6 C7 C9 C10 2.3(3) .
C8 C7 C9 C10 -176.99(17) .
C7 C9 C10 C12 1.6(3) .
C7 C9 C10 C11 -179.36(17) .
C9 C10 C12 C13 -2.5(3) .
C11 C10 C12 C13 178.52(17) .
C10 C12 C13 C6 -0.6(3) .
C10 C12 C13 C14 -178.40(17) .
C7 C6 C13 C12 4.8(3) .
N1 C6 C13 C12 178.68(15) .
C7 C6 C13 C14 -177.51(16) .
N1 C6 C13 C14 -3.6(2) .
C3 N2 C15 C23 97.2(2) .
C5 N2 C15 C23 -76.2(2) .
C3 N2 C15 C16 -89.7(2) .
C5 N2 C15 C16 97.01(18) .
C23 C15 C16 C17 68.5(2) .
N2 C15 C16 C17 -104.49(17) .
C15 C16 C17 C19 -68.9(2) .
C15 C16 C17 C18 110.78(18) .
C18 C17 C19 C20 -173.87(17) .
C16 C17 C19 C20 5.8(3) .
C17 C19 C20 C22 34.2(3) .
C17 C19 C20 C21 -153.37(18) .
C19 C20 C22 C23 2.6(3) .
C21 C20 C22 C23 -169.61(17) .
N2 C15 C23 C22 168.74(15) .
C16 C15 C23 C22 -4.2(3) .
N2 C15 C23 C24 -11.8(2) .
C16 C15 C23 C24 175.27(16) .
C20 C22 C23 C15 -37.5(3) .
C20 C22 C23 C24 143.04(18) .
C37 P1 C25 C30 51.38(16) .
C31 P1 C25 C30 -58.27(16) .
Ru1 P1 C25 C30 175.69(12) .
C37 P1 C25 C26 -179.48(13) .
C31 P1 C25 C26 70.87(15) .
Ru1 P1 C25 C26 -55.17(15) .
C30 C25 C26 C27 -59.9(2) .
P1 C25 C26 C27 166.84(14) .
C25 C26 C27 C28 57.6(2) .
C26 C27 C28 C29 -54.1(3) .
C27 C28 C29 C30 53.6(3) .
C28 C29 C30 C25 -57.5(3) .
C26 C25 C30 C29 60.4(2) .
P1 C25 C30 C29 -167.81(15) .
C37 P1 C31 C36 103.55(14) .
C25 P1 C31 C36 -150.66(13) .
Ru1 P1 C31 C36 -27.33(15) .
C37 P1 C31 C32 -25.33(15) .
C25 P1 C31 C32 80.46(14) .
Ru1 P1 C31 C32 -156.21(11) .
C36 C31 C32 C33 57.83(19) .
P1 C31 C32 C33 -169.75(13) .
C31 C32 C33 C34 -57.2(2) .
C32 C33 C34 C35 55.3(2) .
C33 C34 C35 C36 -55.7(2) .
C34 C35 C36 C31 57.6(2) .
C32 C31 C36 C35 -57.90(19) .
P1 C31 C36 C35 170.55(12) .
C25 P1 C37 C42 -178.82(12) .
C31 P1 C37 C42 -72.47(13) .
Ru1 P1 C37 C42 58.98(13) .
C25 P1 C37 C38 56.03(14) .
C31 P1 C37 C38 162.38(12) .
Ru1 P1 C37 C38 -66.18(13) .
C42 C37 C38 C39 53.3(2) .
P1 C37 C38 C39 178.75(13) .
C37 C38 C39 C40 -53.6(2) .
C38 C39 C40 C41 56.7(2) .
C39 C40 C41 C42 -59.0(2) .
C40 C41 C42 C37 58.5(2) .
C38 C37 C42 C41 -55.84(19) .
P1 C37 C42 C41 179.00(12) .
O2S O2S C4S C6S 23(3) 2
O2S O2S C4S C5S -159(2) 2
