#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:59:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119735.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_4119735
loop_
_publ_author_name
'César A. Urbina-Blanco'
'Albert Poater'
'Tomas Lebl'
'Simone Manzini'
'Alexandra M. Z. Slawin'
'Luigi Cavallo'
'Steven P. Nolan'
_publ_section_title
;
 The Activation Mechanism of Ru-Indenylidene Complexes in Olefin
 Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7073
_journal_page_last               7079
_journal_paper_doi               10.1021/ja402700p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C54 H55 Cl2 N2 O P Ru,C H4 O'
_chemical_formula_sum            'C55 H55 Cl2 N2 O P Ru'
_chemical_formula_weight         962.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.109(4)
_cell_angle_beta                 103.411(18)
_cell_angle_gamma                99.699(18)
_cell_formula_units_Z            2
_cell_length_a                   11.734(12)
_cell_length_b                   15.573(16)
_cell_length_c                   17.953(18)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.2
_cell_volume                     2949(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.547
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1303
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3615
_refine_ls_wR_factor_ref         0.3755
_reflns_number_gt                9336
_reflns_number_total             10845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402700p_si_003.cif
_cod_data_source_block           M20
_cod_database_code               4119735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ru1 Ru 0.25943(2) 0.07006(2) 0.295909(17) 0.04494(10) Uani 1 1 d .
Cl1 Cl 0.05975(8) 0.00638(7) 0.20097(6) 0.0506(3) Uani 1 1 d .
Cl2 Cl 0.43617(8) 0.09359(8) 0.40255(6) 0.0528(3) Uani 1 1 d .
C1A C 0.3982(3) 0.2541(3) 0.2931(3) 0.0536(11) Uani 1 1 d .
C1 C 0.3007(3) 0.1666(3) 0.2583(2) 0.0489(10) Uani 1 1 d .
C2 C 0.2349(4) 0.1683(3) 0.1778(2) 0.0529(11) Uani 1 1 d .
H2A H 0.1696 0.1194 0.1383 0.063 Uiso 1 1 calc R
C3 C 0.2802(4) 0.2486(3) 0.1679(3) 0.0556(11) Uani 1 1 d .
C3A C 0.3871(4) 0.3044(3) 0.2388(3) 0.0550(11) Uani 1 1 d .
C4 C 0.4689(5) 0.3845(3) 0.2520(3) 0.0680(15) Uani 1 1 d .
H4A H 0.4584 0.4174 0.2151 0.082 Uiso 1 1 calc R
C5 C 0.5725(5) 0.4177(3) 0.3243(3) 0.0724(16) Uani 1 1 d .
H5A H 0.6332 0.4721 0.3346 0.087 Uiso 1 1 calc R
C6 C 0.5824(4) 0.3702(3) 0.3779(3) 0.0669(14) Uani 1 1 d .
H6A H 0.6486 0.3936 0.4266 0.080 Uiso 1 1 calc R
C7 C 0.4960(4) 0.2877(3) 0.3619(3) 0.0542(11) Uani 1 1 d .
H7A H 0.5053 0.2550 0.3990 0.065 Uiso 1 1 calc R
C8 C 0.2271(4) 0.2751(3) 0.0974(3) 0.0633(13) Uani 1 1 d .
C9 C 0.1725(5) 0.2073(4) 0.0194(3) 0.0726(15) Uani 1 1 d .
H9A H 0.1709 0.1440 0.0111 0.087 Uiso 1 1 calc R
C10 C 0.1219(5) 0.2330(4) -0.0443(3) 0.0856(17) Uani 1 1 d .
H10A H 0.0814 0.1864 -0.0962 0.103 Uiso 1 1 calc R
C11 C 0.1274(6) 0.3224(5) -0.0359(4) 0.099(2) Uani 1 1 d .
H11A H 0.0973 0.3376 -0.0830 0.119 Uiso 1 1 calc R
C12 C 0.1772(6) 0.3953(4) 0.0416(4) 0.093(2) Uani 1 1 d .
H12A H 0.1760 0.4579 0.0485 0.111 Uiso 1 1 calc R
C13 C 0.2277(5) 0.3680(4) 0.1067(3) 0.0769(17) Uani 1 1 d .
H13A H 0.2639 0.4142 0.1594 0.092 Uiso 1 1 calc R
P1 P 0.33537(8) -0.03006(7) 0.20126(6) 0.0470(3) Uani 1 1 d .
C14 C 0.5009(3) -0.0092(3) 0.2242(2) 0.0467(10) Uani 1 1 d .
C15 C 0.5526(4) -0.0848(3) 0.2024(3) 0.0626(12) Uani 1 1 d .
H15A H 0.5041 -0.1469 0.1766 0.075 Uiso 1 1 calc R
C16 C 0.6806(4) -0.0635(4) 0.2208(3) 0.0709(14) Uani 1 1 d .
H16A H 0.7188 -0.1130 0.2102 0.085 Uiso 1 1 calc R
C17 C 0.7510(4) 0.0262(4) 0.2533(3) 0.0641(13) Uani 1 1 d .
H17A H 0.8364 0.0385 0.2642 0.077 Uiso 1 1 calc R
C18 C 0.6958(4) 0.0984(4) 0.2699(3) 0.0662(14) Uani 1 1 d .
H18A H 0.7432 0.1608 0.2905 0.079 Uiso 1 1 calc R
C19 C 0.5730(4) 0.0804(3) 0.2570(3) 0.0605(13) Uani 1 1 d .
H19A H 0.5369 0.1308 0.2709 0.073 Uiso 1 1 calc R
C20 C 0.2861(3) -0.0376(3) 0.0955(3) 0.0528(11) Uani 1 1 d .
C21 C 0.1647(4) -0.0756(4) 0.0482(3) 0.0632(14) Uani 1 1 d .
H21A H 0.1081 -0.1025 0.0703 0.076 Uiso 1 1 calc R
C22 C 0.1261(4) -0.0745(4) -0.0299(3) 0.0710(16) Uani 1 1 d .
H22A H 0.0440 -0.1027 -0.0618 0.085 Uiso 1 1 calc R
C23 C 0.2051(4) -0.0333(4) -0.0620(3) 0.0773(16) Uani 1 1 d .
H23A H 0.1781 -0.0311 -0.1154 0.093 Uiso 1 1 calc R
C24 C 0.3254(4) 0.0054(4) -0.0152(3) 0.0741(15) Uani 1 1 d .
H24A H 0.3806 0.0332 -0.0378 0.089 Uiso 1 1 calc R
C25 C 0.3663(4) 0.0047(3) 0.0615(3) 0.0596(12) Uani 1 1 d .
H25A H 0.4489 0.0327 0.0923 0.072 Uiso 1 1 calc R
C26 C 0.2900(4) -0.1495(3) 0.1980(3) 0.0586(11) Uani 1 1 d .
C27 C 0.3105(5) -0.1606(4) 0.2749(3) 0.0725(13) Uani 1 1 d .
H27A H 0.3397 -0.1087 0.3243 0.087 Uiso 1 1 calc R
C28 C 0.2855(6) -0.2522(4) 0.2747(4) 0.0930(17) Uani 1 1 d .
H28A H 0.3022 -0.2608 0.3260 0.112 Uiso 1 1 calc R
C29 C 0.2415(8) -0.3255(5) 0.2095(6) 0.121(3) Uani 1 1 d .
H29A H 0.2299 -0.3858 0.2132 0.145 Uiso 1 1 calc R
C30 C 0.2101(9) -0.3136(5) 0.1305(5) 0.126(3) Uani 1 1 d .
H30A H 0.1685 -0.3653 0.0820 0.151 Uiso 1 1 calc R
C31 C 0.2419(7) -0.2261(4) 0.1274(4) 0.098(2) Uani 1 1 d .
H31A H 0.2307 -0.2183 0.0759 0.118 Uiso 1 1 calc R
C41 C 0.1640(3) 0.1214(3) 0.3793(2) 0.0500(10) Uani 1 1 d .
N42 N 0.1234(3) 0.1955(2) 0.3919(2) 0.0528(9) Uani 1 1 d .
C43 C 0.0376(4) 0.1976(3) 0.4417(3) 0.0584(11) Uani 1 1 d .
H43A H -0.0427 0.2008 0.4114 0.070 Uiso 1 1 calc R
H43B H 0.0696 0.2507 0.4939 0.070 Uiso 1 1 calc R
C44 C 0.0311(4) 0.1045(3) 0.4557(3) 0.0641(12) Uani 1 1 d .
H44A H 0.0588 0.1140 0.5146 0.077 Uiso 1 1 calc R
H44B H -0.0524 0.0639 0.4317 0.077 Uiso 1 1 calc R
N45 N 0.1128(3) 0.0649(2) 0.4139(2) 0.0514(9) Uani 1 1 d .
C46 C 0.1701(4) 0.2796(3) 0.3788(3) 0.0539(11) Uani 1 1 d .
C47 C 0.1045(3) 0.3000(3) 0.3140(3) 0.0525(11) Uani 1 1 d .
C48 C 0.1524(4) 0.3860(3) 0.3076(3) 0.0590(12) Uani 1 1 d .
H48A H 0.1102 0.4006 0.2629 0.071 Uiso 1 1 calc R
C49 C 0.2539(4) 0.4490(3) 0.3607(3) 0.0575(12) Uani 1 1 d .
C50 C 0.3142(4) 0.4277(3) 0.4269(3) 0.0628(13) Uani 1 1 d .
H50A H 0.3842 0.4718 0.4663 0.075 Uiso 1 1 calc R
C51 C 0.2751(4) 0.3445(3) 0.4366(3) 0.0563(12) Uani 1 1 d .
C52 C -0.0099(4) 0.2333(3) 0.2518(3) 0.0604(13) Uani 1 1 d .
H52A H -0.0284 0.1773 0.2658 0.091 Uiso 1 1 calc R
H52B H 0.0016 0.2162 0.1974 0.091 Uiso 1 1 calc R
H52C H -0.0772 0.2630 0.2517 0.091 Uiso 1 1 calc R
C53 C 0.3022(5) 0.5387(4) 0.3520(4) 0.0786(17) Uani 1 1 d .
H53A H 0.2497 0.5434 0.3030 0.118 Uiso 1 1 calc R
H53B H 0.3842 0.5421 0.3472 0.118 Uiso 1 1 calc R
H53C H 0.3047 0.5901 0.4001 0.118 Uiso 1 1 calc R
C54 C 0.3426(4) 0.3229(3) 0.5087(3) 0.0640(14) Uani 1 1 d .
H54A H 0.4129 0.3751 0.5424 0.096 Uiso 1 1 calc R
H54B H 0.3699 0.2666 0.4890 0.096 Uiso 1 1 calc R
H54C H 0.2887 0.3131 0.5414 0.096 Uiso 1 1 calc R
C55 C 0.1485(3) -0.0141(3) 0.4302(2) 0.0486(10) Uani 1 1 d .
C56 C 0.2428(3) 0.0012(3) 0.4994(3) 0.0552(11) Uani 1 1 d .
C57 C 0.2709(4) -0.0735(3) 0.5170(3) 0.0606(12) Uani 1 1 d .
H57A H 0.3359 -0.0633 0.5641 0.073 Uiso 1 1 calc R
C58 C 0.2070(4) -0.1644(3) 0.4680(3) 0.0606(11) Uani 1 1 d .
C59 C 0.1098(4) -0.1799(4) 0.3999(3) 0.0637(13) Uani 1 1 d .
H59A H 0.0653 -0.2417 0.3667 0.076 Uiso 1 1 calc R
C60 C 0.0772(4) -0.1056(3) 0.3798(3) 0.0582(11) Uani 1 1 d .
C61 C 0.3113(4) 0.0959(4) 0.5570(3) 0.0696(14) Uani 1 1 d .
H61A H 0.3732 0.0911 0.6018 0.104 Uiso 1 1 calc R
H61B H 0.2555 0.1285 0.5793 0.104 Uiso 1 1 calc R
H61C H 0.3504 0.1304 0.5281 0.104 Uiso 1 1 calc R
C62 C 0.2421(5) -0.2444(4) 0.4893(3) 0.0754(15) Uani 1 1 d .
H62A H 0.1881 -0.3029 0.4490 0.113 Uiso 1 1 calc R
H62B H 0.2353 -0.2396 0.5437 0.113 Uiso 1 1 calc R
H62C H 0.3259 -0.2429 0.4892 0.113 Uiso 1 1 calc R
C63 C -0.0331(4) -0.1240(3) 0.3083(3) 0.0680(13) Uani 1 1 d .
H63A H -0.0681 -0.1911 0.2818 0.102 Uiso 1 1 calc R
H63B H -0.0094 -0.0981 0.2690 0.102 Uiso 1 1 calc R
H63C H -0.0933 -0.0947 0.3279 0.102 Uiso 1 1 calc R
O71 O 0.9112(16) 0.5173(12) 0.3952(11) 0.188(6) Uiso 0.50 1 d P
C71 C 0.9994(14) 0.5312(9) 0.4885(9) 0.101(4) Uiso 0.50 1 d P
O72 O 0.390(2) 0.3281(15) 0.7462(14) 0.241(9) Uiso 0.50 1 d P
C72 C 0.437(3) 0.346(2) 0.840(2) 0.231(14) Uiso 0.50 1 d P
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'
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'
O O 0.0106 0.0060 '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
C1 Ru1 C41 104.41(19) .
C1 Ru1 Cl2 102.57(12) .
C41 Ru1 Cl2 92.37(13) .
C1 Ru1 P1 91.16(15) .
C41 Ru1 P1 163.30(13) .
Cl2 Ru1 P1 90.04(8) .
C1 Ru1 Cl1 95.40(12) .
C41 Ru1 Cl1 83.04(12) .
Cl2 Ru1 Cl1 162.03(5) .
P1 Ru1 Cl1 89.61(8) .
C7 C1A C3A 118.4(4) .
C7 C1A C1 131.5(4) .
C3A C1A C1 109.9(3) .
C1A C1 C2 103.3(4) .
C1A C1 Ru1 133.2(3) .
C2 C1 Ru1 123.5(3) .
C3 C2 C1 111.0(3) .
C3 C2 H2A 124.5 .
C1 C2 H2A 124.5 .
C2 C3 C3A 109.2(4) .
C2 C3 C8 124.1(4) .
C3A C3 C8 126.6(4) .
C4 C3A C1A 123.0(4) .
C4 C3A C3 130.5(5) .
C1A C3A C3 106.4(4) .
C3A C4 C5 117.7(5) .
C3A C4 H4A 121.2 .
C5 C4 H4A 121.2 .
C6 C5 C4 119.6(4) .
C6 C5 H5A 120.2 .
C4 C5 H5A 120.2 .
C5 C6 C7 120.9(4) .
C5 C6 H6A 119.6 .
C7 C6 H6A 119.5 .
C1A C7 C6 120.5(5) .
C1A C7 H7A 119.8 .
C6 C7 H7A 119.8 .
C13 C8 C9 118.2(5) .
C13 C8 C3 121.3(4) .
C9 C8 C3 120.5(5) .
C10 C9 C8 119.5(5) .
C10 C9 H9A 120.2 .
C8 C9 H9A 120.2 .
C11 C10 C9 122.0(5) .
C11 C10 H10A 119.0 .
C9 C10 H10A 119.0 .
C12 C11 C10 122.0(6) .
C12 C11 H11A 119.0 .
C10 C11 H11A 119.0 .
C11 C12 C13 115.4(6) .
C11 C12 H12A 122.3 .
C13 C12 H12A 122.3 .
C8 C13 C12 122.7(5) .
C8 C13 H13A 118.7 .
C12 C13 H13A 118.7 .
C20 P1 C26 104.7(2) .
C20 P1 C14 103.28(19) .
C26 P1 C14 102.3(2) .
C20 P1 Ru1 117.37(16) .
C26 P1 Ru1 110.21(17) .
C14 P1 Ru1 117.26(13) .
C19 C14 C15 120.2(4) .
C19 C14 P1 120.0(3) .
C15 C14 P1 119.7(3) .
C16 C15 C14 116.7(4) .
C16 C15 H15A 121.6 .
C14 C15 H15A 121.7 .
C17 C16 C15 122.2(5) .
C17 C16 H16A 118.9 .
C15 C16 H16A 118.9 .
C18 C17 C16 119.0(4) .
C18 C17 H17A 120.5 .
C16 C17 H17A 120.5 .
C17 C18 C19 120.4(5) .
C17 C18 H18A 119.8 .
C19 C18 H18A 119.8 .
C14 C19 C18 121.4(5) .
C14 C19 H19A 119.3 .
C18 C19 H19A 119.3 .
C21 C20 C25 117.7(4) .
C21 C20 P1 121.3(4) .
C25 C20 P1 120.6(3) .
C22 C21 C20 121.0(5) .
C22 C21 H21A 119.5 .
C20 C21 H21A 119.5 .
C23 C22 C21 120.5(4) .
C23 C22 H22A 119.8 .
C21 C22 H22A 119.8 .
C24 C23 C22 118.9(5) .
C24 C23 H23A 120.6 .
C22 C23 H23A 120.6 .
C25 C24 C23 122.1(5) .
C25 C24 H24A 119.0 .
C23 C24 H24A 119.0 .
C24 C25 C20 119.8(4) .
C24 C25 H25A 120.1 .
C20 C25 H25A 120.1 .
C31 C26 C27 120.0(5) .
C31 C26 P1 124.7(5) .
C27 C26 P1 115.3(3) .
C26 C27 C28 116.8(5) .
C26 C27 H27A 121.6 .
C28 C27 H27A 121.6 .
C29 C28 C27 124.5(7) .
C29 C28 H28A 117.7 .
C27 C28 H28A 117.7 .
C28 C29 C30 118.6(7) .
C28 C29 H29A 120.7 .
C30 C29 H29A 120.7 .
C31 C30 C29 118.6(6) .
C31 C30 H30A 120.7 .
C29 C30 H30A 120.7 .
C26 C31 C30 120.9(7) .
C26 C31 H31A 119.5 .
C30 C31 H31A 119.5 .
N42 C41 N45 109.7(4) .
N42 C41 Ru1 129.0(3) .
N45 C41 Ru1 119.7(3) .
C41 N42 C46 127.3(4) .
C41 N42 C43 113.2(4) .
C46 N42 C43 118.1(4) .
N42 C43 C44 101.6(4) .
N42 C43 H43A 111.4 .
C44 C43 H43A 111.4 .
N42 C43 H43B 111.5 .
C44 C43 H43B 111.5 .
H43A C43 H43B 109.3 .
N45 C44 C43 103.3(4) .
N45 C44 H44A 111.1 .
C43 C44 H44A 111.1 .
N45 C44 H44B 111.1 .
C43 C44 H44B 111.1 .
H44A C44 H44B 109.1 .
C41 N45 C55 128.8(4) .
C41 N45 C44 112.1(4) .
C55 N45 C44 117.3(4) .
C47 C46 C51 120.8(4) .
C47 C46 N42 119.5(3) .
C51 C46 N42 119.4(4) .
C46 C47 C48 116.4(4) .
C46 C47 C52 122.4(4) .
C48 C47 C52 121.2(4) .
C49 C48 C47 124.5(5) .
C49 C48 H48A 117.8 .
C47 C48 H48A 117.8 .
C48 C49 C50 117.4(5) .
C48 C49 C53 123.2(5) .
C50 C49 C53 119.5(4) .
C51 C50 C49 121.8(4) .
C51 C50 H50A 119.1 .
C49 C50 H50A 119.1 .
C50 C51 C46 119.1(4) .
C50 C51 C54 120.8(4) .
C46 C51 C54 120.2(4) .
C47 C52 H52A 109.5 .
C47 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C47 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C49 C53 H53A 109.5 .
C49 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C49 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C51 C54 H54A 109.5 .
C51 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C51 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C56 C55 N45 119.2(3) .
C56 C55 C60 121.5(4) .
N45 C55 C60 119.0(3) .
C55 C56 C57 118.8(4) .
C55 C56 C61 122.6(4) .
C57 C56 C61 118.6(4) .
C56 C57 C58 122.0(4) .
C56 C57 H57A 119.0 .
C58 C57 H57A 119.0 .
C57 C58 C59 119.3(5) .
C57 C58 C62 120.1(4) .
C59 C58 C62 120.6(4) .
C60 C59 C58 120.7(4) .
C60 C59 H59A 119.7 .
C58 C59 H59A 119.7 .
C59 C60 C55 117.7(4) .
C59 C60 C63 119.6(4) .
C55 C60 C63 122.7(4) .
C56 C61 H61A 109.5 .
C56 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C56 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C58 C62 H62A 109.5 .
C58 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C58 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C60 C63 H63A 109.5 .
C60 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C60 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C71 C71 O71 121.1(16) 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.859(5) .
Ru1 C41 2.123(4) .
Ru1 Cl2 2.364(2) .
Ru1 P1 2.3925(18) .
Ru1 Cl1 2.398(2) .
C1A C7 1.370(5) .
C1A C3A 1.415(7) .
C1A C1 1.483(5) .
C1 C2 1.483(6) .
C2 C3 1.352(6) .
C2 H2A 0.9500 .
C3 C3A 1.480(5) .
C3 C8 1.480(7) .
C3A C4 1.360(6) .
C4 C5 1.445(7) .
C4 H4A 0.9500 .
C5 C6 1.372(8) .
C5 H5A 0.9500 .
C6 C7 1.404(6) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C13 1.405(8) .
C8 C9 1.405(6) .
C9 C10 1.362(8) .
C9 H9A 0.9500 .
C10 C11 1.344(9) .
C10 H10A 0.9500 .
C11 C12 1.427(8) .
C11 H11A 0.9500 .
C12 C13 1.398(9) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
P1 C20 1.814(5) .
P1 C26 1.826(5) .
P1 C14 1.840(4) .
C14 C19 1.377(6) .
C14 C15 1.410(6) .
C15 C16 1.418(6) .
C15 H15A 0.9500 .
C16 C17 1.372(7) .
C16 H16A 0.9500 .
C17 C18 1.382(7) .
C17 H17A 0.9500 .
C18 C19 1.370(6) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.401(5) .
C20 C25 1.410(7) .
C21 C22 1.376(7) .
C21 H21A 0.9500 .
C22 C23 1.366(8) .
C22 H22A 0.9500 .
C23 C24 1.388(6) .
C23 H23A 0.9500 .
C24 C25 1.352(7) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C31 1.379(7) .
C26 C27 1.412(7) .
C27 C28 1.405(8) .
C27 H27A 0.9500 .
C28 C29 1.294(9) .
C28 H28A 0.9500 .
C29 C30 1.456(13) .
C29 H29A 0.9500 .
C30 C31 1.371(10) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C41 N42 1.302(6) .
C41 N45 1.355(6) .
N42 C46 1.438(6) .
N42 C43 1.491(6) .
C43 C44 1.536(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N45 1.456(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N45 C55 1.450(6) .
C46 C47 1.391(6) .
C46 C51 1.410(6) .
C47 C48 1.410(6) .
C47 C52 1.511(5) .
C48 C49 1.348(6) .
C48 H48A 0.9500 .
C49 C50 1.395(7) .
C49 C53 1.483(7) .
C50 C51 1.374(7) .
C50 H50A 0.9500 .
C51 C54 1.511(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.387(6) .
C55 C60 1.427(6) .
C56 C57 1.363(7) .
C56 C61 1.486(6) .
C57 C58 1.395(6) .
C57 H57A 0.9500 .
C58 C59 1.394(6) .
C58 C62 1.499(8) .
C59 C60 1.395(7) .
C59 H59A 0.9500 .
C60 C63 1.515(6) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
O71 C71 1.68(2) .
C71 C71 1.16(3) 2_766
O72 C72 1.58(4) .
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
C7 C1A C1 C2 -172.2(5)
C3A C1A C1 C2 2.2(5)
C7 C1A C1 Ru1 6.6(8)
C3A C1A C1 Ru1 -179.0(3)
C41 Ru1 C1 C1A 79.6(4)
Cl2 Ru1 C1 C1A -16.2(4)
P1 Ru1 C1 C1A -106.5(4)
Cl1 Ru1 C1 C1A 163.8(4)
C41 Ru1 C1 C2 -101.7(4)
Cl2 Ru1 C1 C2 162.5(3)
P1 Ru1 C1 C2 72.2(4)
Cl1 Ru1 C1 C2 -17.5(4)
C1A C1 C2 C3 -4.1(5)
Ru1 C1 C2 C3 176.9(3)
C1 C2 C3 C3A 4.5(5)
C1 C2 C3 C8 -174.1(4)
C7 C1A C3A C4 -0.1(7)
C1 C1A C3A C4 -175.4(5)
C7 C1A C3A C3 175.5(4)
C1 C1A C3A C3 0.3(5)
C2 C3 C3A C4 172.2(5)
C8 C3 C3A C4 -9.2(9)
C2 C3 C3A C1A -2.9(5)
C8 C3 C3A C1A 175.6(5)
C1A C3A C4 C5 1.2(8)
C3 C3A C4 C5 -173.3(5)
C3A C4 C5 C6 -2.5(8)
C4 C5 C6 C7 2.7(8)
C3A C1A C7 C6 0.2(7)
C1 C1A C7 C6 174.3(5)
C5 C6 C7 C1A -1.6(8)
C2 C3 C8 C13 144.4(5)
C3A C3 C8 C13 -34.0(8)
C2 C3 C8 C9 -34.5(8)
C3A C3 C8 C9 147.2(5)
C13 C8 C9 C10 -0.3(8)
C3 C8 C9 C10 178.6(5)
C8 C9 C10 C11 3.3(10)
C9 C10 C11 C12 -5.7(11)
C10 C11 C12 C13 4.7(11)
C9 C8 C13 C12 -0.4(9)
C3 C8 C13 C12 -179.3(6)
C11 C12 C13 C8 -1.6(10)
C1 Ru1 P1 C20 -49.27(19)
C41 Ru1 P1 C20 109.8(4)
Cl2 Ru1 P1 C20 -151.84(16)
Cl1 Ru1 P1 C20 46.12(16)
C1 Ru1 P1 C26 -168.89(18)
C41 Ru1 P1 C26 -9.9(4)
Cl2 Ru1 P1 C26 88.54(16)
Cl1 Ru1 P1 C26 -73.50(16)
C1 Ru1 P1 C14 74.6(2)
C41 Ru1 P1 C14 -126.4(4)
Cl2 Ru1 P1 C14 -27.94(17)
Cl1 Ru1 P1 C14 170.02(16)
C20 P1 C14 C19 92.2(4)
C26 P1 C14 C19 -159.3(4)
Ru1 P1 C14 C19 -38.6(4)
C20 P1 C14 C15 -83.0(4)
C26 P1 C14 C15 25.5(4)
Ru1 P1 C14 C15 146.2(3)
C19 C14 C15 C16 3.9(7)
P1 C14 C15 C16 179.0(4)
C14 C15 C16 C17 -4.1(8)
C15 C16 C17 C18 1.0(8)
C16 C17 C18 C19 2.4(7)
C15 C14 C19 C18 -0.7(7)
P1 C14 C19 C18 -175.8(4)
C17 C18 C19 C14 -2.6(7)
C26 P1 C20 C21 57.1(4)
C14 P1 C20 C21 163.9(4)
Ru1 P1 C20 C21 -65.4(4)
C26 P1 C20 C25 -130.5(4)
C14 P1 C20 C25 -23.7(4)
Ru1 P1 C20 C25 107.0(4)
C25 C20 C21 C22 2.3(7)
P1 C20 C21 C22 174.9(4)
C20 C21 C22 C23 -2.3(9)
C21 C22 C23 C24 1.6(9)
C22 C23 C24 C25 -1.1(9)
C23 C24 C25 C20 1.1(8)
C21 C20 C25 C24 -1.6(7)
P1 C20 C25 C24 -174.3(4)
C20 P1 C26 C31 6.6(6)
C14 P1 C26 C31 -100.9(5)
Ru1 P1 C26 C31 133.7(5)
C20 P1 C26 C27 -175.2(4)
C14 P1 C26 C27 77.3(4)
Ru1 P1 C26 C27 -48.2(4)
C31 C26 C27 C28 3.1(8)
P1 C26 C27 C28 -175.1(4)
C26 C27 C28 C29 -2.6(10)
C27 C28 C29 C30 -2.8(13)
C28 C29 C30 C31 7.8(15)
C27 C26 C31 C30 1.9(11)
P1 C26 C31 C30 -180.0(7)
C29 C30 C31 C26 -7.4(14)
C1 Ru1 C41 N42 11.0(4)
Cl2 Ru1 C41 N42 114.7(3)
P1 Ru1 C41 N42 -147.3(3)
Cl1 Ru1 C41 N42 -82.8(3)
C1 Ru1 C41 N45 175.2(3)
Cl2 Ru1 C41 N45 -81.2(3)
P1 Ru1 C41 N45 16.9(6)
Cl1 Ru1 C41 N45 81.4(3)
N45 C41 N42 C46 167.7(4)
Ru1 C41 N42 C46 -26.8(6)
N45 C41 N42 C43 1.7(4)
Ru1 C41 N42 C43 167.2(3)
C41 N42 C43 C44 -1.5(4)
C46 N42 C43 C44 -168.9(3)
N42 C43 C44 N45 0.6(4)
N42 C41 N45 C55 -165.7(3)
Ru1 C41 N45 C55 27.3(5)
N42 C41 N45 C44 -1.3(4)
Ru1 C41 N45 C44 -168.3(3)
C43 C44 N45 C41 0.3(4)
C43 C44 N45 C55 166.7(3)
C41 N42 C46 C47 108.2(5)
C43 N42 C46 C47 -86.4(5)
C41 N42 C46 C51 -78.3(6)
C43 N42 C46 C51 87.1(5)
C51 C46 C47 C48 3.1(7)
N42 C46 C47 C48 176.5(4)
C51 C46 C47 C52 -178.6(4)
N42 C46 C47 C52 -5.2(7)
C46 C47 C48 C49 -1.7(7)
C52 C47 C48 C49 -180.0(5)
C47 C48 C49 C50 -1.0(8)
C47 C48 C49 C53 179.7(5)
C48 C49 C50 C51 2.4(8)
C53 C49 C50 C51 -178.3(5)
C49 C50 C51 C46 -1.0(8)
C49 C50 C51 C54 179.6(5)
C47 C46 C51 C50 -1.8(7)
N42 C46 C51 C50 -175.3(4)
C47 C46 C51 C54 177.5(4)
N42 C46 C51 C54 4.1(7)
C41 N45 C55 C56 81.0(5)
C44 N45 C55 C56 -82.7(5)
C41 N45 C55 C60 -105.8(5)
C44 N45 C55 C60 90.5(5)
N45 C55 C56 C57 176.0(4)
C60 C55 C56 C57 3.0(6)
N45 C55 C56 C61 -1.3(6)
C60 C55 C56 C61 -174.4(4)
C55 C56 C57 C58 -0.5(7)
C61 C56 C57 C58 177.0(4)
C56 C57 C58 C59 -1.5(7)
C56 C57 C58 C62 179.3(5)
C57 C58 C59 C60 0.9(7)
C62 C58 C59 C60 -179.8(5)
C58 C59 C60 C55 1.4(7)
C58 C59 C60 C63 -176.5(5)
C56 C55 C60 C59 -3.4(6)
N45 C55 C60 C59 -176.5(4)
C56 C55 C60 C63 174.5(4)
N45 C55 C60 C63 1.4(6)
