#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:02:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178970 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/99/4119929.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_4119929
loop_
_publ_author_name
'Michael P. Boone'
'Douglas W. Stephan'
_publ_section_title
;
 A Ru-η6-Arene Complex as a C-Based Lewis Acid in the Activation of
 Hydrogen and Hydrogenation Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8508
_journal_page_last               8511
_journal_paper_doi               10.1021/ja403912n
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C51 H52 B Br P2 Ru'
_chemical_formula_weight         918.66
_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                94.881(2)
_cell_angle_beta                 99.001(2)
_cell_angle_gamma                105.431(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9774(5)
_cell_length_b                   12.7147(6)
_cell_length_c                   14.4141(7)
_cell_measurement_reflns_used    8270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.47
_cell_volume                     2071.33(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47533
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+1.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                7272
_reflns_number_total             10311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403912n_si_002_4.cif
_cod_data_source_block           mb108_0m
_cod_original_cell_volume        2071.33(16)
_cod_database_code               4119929
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 0.62143(2) 0.07526(2) 0.294490(17) 0.01833(7) Uani 1 1 d .
Br1 Br 0.65760(2) -0.04043(2) 0.43063(2) 0.02109(8) Uani 1 1 d .
P1 P 0.73096(7) -0.00491(6) 0.20668(5) 0.01923(17) Uani 1 1 d .
C1 C 0.5377(3) 0.1544(2) 0.1863(2) 0.0213(7) Uani 1 1 d .
P2 P 0.76778(6) 0.22489(6) 0.38393(5) 0.01698(16) Uani 1 1 d .
C12 C 0.7601(3) 0.0686(2) 0.1059(2) 0.0222(7) Uani 1 1 d .
C7 C 0.7257(3) 0.1647(2) 0.1008(2) 0.0227(7) Uani 1 1 d .
C3 C 0.4572(3) 0.1351(3) 0.3269(2) 0.0284(8) Uani 1 1 d .
H3A H 0.4583 0.1711 0.3916 0.034 Uiso 1 1 calc R
C4 C 0.4297(2) 0.0223(3) 0.3082(2) 0.0284(8) Uani 1 1 d .
H4A H 0.4050 -0.0241 0.3581 0.034 Uiso 1 1 calc R
C5 C 0.4397(3) -0.0284(3) 0.2195(2) 0.0259(7) Uani 1 1 d .
H5A H 0.4217 -0.1103 0.2064 0.031 Uiso 1 1 calc R
C6 C 0.4897(3) 0.0380(3) 0.1565(2) 0.0399(10) Uani 1 1 d .
H6A H 0.5086 0.0038 0.0980 0.048 Uiso 1 1 calc R
C25 C 0.7221(2) 0.3332(2) 0.2329(2) 0.0217(7) Uani 1 1 d .
C26 C 0.7256(3) 0.4276(3) 0.1884(2) 0.0292(8) Uani 1 1 d .
H26A H 0.6990 0.4192 0.1218 0.035 Uiso 1 1 calc R
C27 C 0.7665(3) 0.5322(3) 0.2381(2) 0.0302(8) Uani 1 1 d .
H27A H 0.7678 0.5943 0.2056 0.036 Uiso 1 1 calc R
C28 C 0.8057(3) 0.5468(3) 0.3354(2) 0.0275(7) Uani 1 1 d .
H28A H 0.8321 0.6187 0.3699 0.033 Uiso 1 1 calc R
C29 C 0.8059(3) 0.4557(2) 0.3819(2) 0.0241(7) Uani 1 1 d .
H29A H 0.8334 0.4651 0.4484 0.029 Uiso 1 1 calc R
C30 C 0.7657(2) 0.3501(2) 0.3308(2) 0.0188(6) Uani 1 1 d .
C31 C 0.7601(2) 0.2596(2) 0.5091(2) 0.0184(6) Uani 1 1 d .
C32 C 0.8572(3) 0.3303(2) 0.5718(2) 0.0219(7) Uani 1 1 d .
H32A H 0.9289 0.3586 0.5501 0.026 Uiso 1 1 calc R
C33 C 0.8507(3) 0.3597(3) 0.6650(2) 0.0277(7) Uani 1 1 d .
H33A H 0.9175 0.4078 0.7067 0.033 Uiso 1 1 calc R
C34 C 0.7463(3) 0.3187(3) 0.6976(2) 0.0295(8) Uani 1 1 d .
H34A H 0.7413 0.3390 0.7615 0.035 Uiso 1 1 calc R
C35 C 0.6502(3) 0.2487(3) 0.6366(2) 0.0262(7) Uani 1 1 d .
H35A H 0.5787 0.2208 0.6587 0.031 Uiso 1 1 calc R
C36 C 0.6566(3) 0.2185(2) 0.5434(2) 0.0215(7) Uani 1 1 d .
H36A H 0.5899 0.1694 0.5024 0.026 Uiso 1 1 calc R
C37 C 0.9227(2) 0.2264(2) 0.40004(19) 0.0173(6) Uani 1 1 d .
C42 C 1.0092(3) 0.3059(2) 0.3701(2) 0.0240(7) Uani 1 1 d .
H42A H 0.9881 0.3597 0.3347 0.029 Uiso 1 1 calc R
C41 C 1.1267(3) 0.3062(3) 0.3922(2) 0.0301(8) Uani 1 1 d .
H41A H 1.1858 0.3608 0.3721 0.036 Uiso 1 1 calc R
C40 C 1.1582(3) 0.2283(3) 0.4427(2) 0.0277(7) Uani 1 1 d .
H40A H 1.2386 0.2294 0.4575 0.033 Uiso 1 1 calc R
C39 C 1.0729(3) 0.1483(3) 0.4721(2) 0.0240(7) Uani 1 1 d .
H39A H 1.0944 0.0939 0.5064 0.029 Uiso 1 1 calc R
C38 C 0.9557(2) 0.1481(2) 0.4512(2) 0.0208(6) Uani 1 1 d .
H38A H 0.8972 0.0938 0.4722 0.025 Uiso 1 1 calc R
C8 C 0.7485(3) 0.2205(3) 0.0218(2) 0.0282(7) Uani 1 1 d .
H8A H 0.7265 0.2865 0.0159 0.034 Uiso 1 1 calc R
C9 C 0.8015(3) 0.1821(3) -0.0467(2) 0.0320(8) Uani 1 1 d .
H9A H 0.8136 0.2206 -0.0996 0.038 Uiso 1 1 calc R
C10 C 0.8373(3) 0.0877(3) -0.0390(2) 0.0323(8) Uani 1 1 d .
H10A H 0.8747 0.0617 -0.0859 0.039 Uiso 1 1 calc R
C11 C 0.8178(3) 0.0321(3) 0.0376(2) 0.0283(7) Uani 1 1 d .
H11A H 0.8437 -0.0317 0.0442 0.034 Uiso 1 1 calc R
C13 C 0.6401(3) -0.1447(2) 0.1535(2) 0.0217(7) Uani 1 1 d .
C18 C 0.5990(3) -0.2229(2) 0.2124(2) 0.0251(7) Uani 1 1 d .
H18A H 0.6180 -0.2029 0.2792 0.030 Uiso 1 1 calc R
C17 C 0.5313(3) -0.3286(3) 0.1750(2) 0.0306(8) Uani 1 1 d .
H17A H 0.5055 -0.3808 0.2161 0.037 Uiso 1 1 calc R
C16 C 0.5010(3) -0.3585(3) 0.0779(2) 0.0328(8) Uani 1 1 d .
H16A H 0.4555 -0.4314 0.0522 0.039 Uiso 1 1 calc R
C15 C 0.5371(3) -0.2820(3) 0.0185(2) 0.0328(8) Uani 1 1 d .
H15A H 0.5149 -0.3018 -0.0483 0.039 Uiso 1 1 calc R
C14 C 0.6060(3) -0.1762(3) 0.0558(2) 0.0291(7) Uani 1 1 d .
H14A H 0.6304 -0.1243 0.0141 0.035 Uiso 1 1 calc R
C19 C 0.8749(3) -0.0292(3) 0.2467(2) 0.0215(7) Uani 1 1 d .
C20 C 0.8840(3) -0.1253(3) 0.2825(2) 0.0290(8) Uani 1 1 d .
H20A H 0.8151 -0.1785 0.2910 0.035 Uiso 1 1 calc R
C21 C 0.9931(3) -0.1439(3) 0.3058(2) 0.0354(8) Uani 1 1 d .
H21A H 0.9982 -0.2101 0.3298 0.042 Uiso 1 1 calc R
C22 C 1.0943(3) -0.0680(3) 0.2946(2) 0.0345(8) Uani 1 1 d .
H22A H 1.1686 -0.0820 0.3099 0.041 Uiso 1 1 calc R
C23 C 1.0866(3) 0.0284(3) 0.2610(2) 0.0311(8) Uani 1 1 d .
H23A H 1.1562 0.0819 0.2541 0.037 Uiso 1 1 calc R
C24 C 0.9781(3) 0.0480(3) 0.2371(2) 0.0263(7) Uani 1 1 d .
H24A H 0.9739 0.1148 0.2138 0.032 Uiso 1 1 calc R
C51 C 0.4664(3) 0.4998(3) 0.3979(3) 0.0446(10) Uani 1 1 d .
H51A H 0.3889 0.5150 0.3922 0.054 Uiso 1 1 calc R
H51B H 0.4848 0.4917 0.3335 0.054 Uiso 1 1 calc R
C50 C 0.4597(3) 0.3941(3) 0.4399(2) 0.0349(8) Uani 1 1 d .
H50A H 0.5341 0.3744 0.4385 0.042 Uiso 1 1 calc R
H50B H 0.3946 0.3342 0.4008 0.042 Uiso 1 1 calc R
C49 C 0.4396(3) 0.4039(3) 0.5408(3) 0.0391(9) Uani 1 1 d .
H49A H 0.4412 0.3349 0.5673 0.047 Uiso 1 1 calc R
H49B H 0.3609 0.4147 0.5416 0.047 Uiso 1 1 calc R
B1 B 0.6641(3) 0.2111(3) 0.1785(2) 0.0192(7) Uani 1 1 d .
C2 C 0.4682(4) 0.2018(3) 0.2458(3) 0.0532(12) Uani 1 1 d .
H2A H 0.3894 0.1965 0.2090 0.064 Uiso 1 1 calc R
H2B H 0.5092 0.2802 0.2694 0.064 Uiso 1 1 calc R
C48 C 0.1617(5) 0.2460(4) 0.0662(3) 0.0657(13) Uani 1 1 d .
H48A H 0.0818 0.2036 0.0728 0.079 Uiso 1 1 calc R
H48B H 0.2086 0.1935 0.0585 0.079 Uiso 1 1 calc R
C46 C 0.0986(4) 0.3937(5) -0.0124(4) 0.0763(16) Uani 1 1 d .
H46A H 0.0138 0.3630 -0.0112 0.092 Uiso 1 1 calc R
H46B H 0.1053 0.4338 -0.0681 0.092 Uiso 1 1 calc R
C43 C 0.2175(5) 0.3251(4) 0.1527(3) 0.0751(15) Uani 1 1 d .
H43A H 0.2117 0.2852 0.2087 0.090 Uiso 1 1 calc R
H43B H 0.3022 0.3562 0.1514 0.090 Uiso 1 1 calc R
C45 C 0.1588(5) 0.4742(4) 0.0788(4) 0.0825(16) Uani 1 1 d .
H45A H 0.2396 0.5150 0.0725 0.099 Uiso 1 1 calc R
H45B H 0.1141 0.5284 0.0877 0.099 Uiso 1 1 calc R
C47 C 0.1530(6) 0.3040(5) -0.0210(3) 0.098(2) Uani 1 1 d .
H47A H 0.2333 0.3338 -0.0343 0.117 Uiso 1 1 calc R
H47B H 0.1066 0.2493 -0.0758 0.117 Uiso 1 1 calc R
C44 C 0.1648(7) 0.4141(4) 0.1632(4) 0.120(3) Uani 1 1 d .
H44A H 0.2108 0.4669 0.2193 0.144 Uiso 1 1 calc R
H44B H 0.0839 0.3841 0.1752 0.144 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
C1 Ru1 C4 76.92(11) . .
C1 Ru1 C6 37.66(12) . .
C4 Ru1 C6 64.47(12) . .
C1 Ru1 C5 66.27(11) . .
C4 Ru1 C5 36.52(11) . .
C6 Ru1 C5 35.67(11) . .
C1 Ru1 P1 100.20(8) . .
C4 Ru1 P1 132.12(9) . .
C6 Ru1 P1 84.10(10) . .
C5 Ru1 P1 97.87(8) . .
C1 Ru1 P2 101.81(8) . .
C4 Ru1 P2 126.31(9) . .
C6 Ru1 P2 138.70(9) . .
C5 Ru1 P2 159.07(9) . .
P1 Ru1 P2 101.30(3) . .
C1 Ru1 C3 62.62(11) . .
C4 Ru1 C3 34.35(11) . .
C6 Ru1 C3 73.47(12) . .
C5 Ru1 C3 62.78(11) . .
P1 Ru1 C3 157.52(8) . .
P2 Ru1 C3 96.67(8) . .
C1 Ru1 B1 36.89(11) . .
C4 Ru1 B1 113.43(11) . .
C6 Ru1 B1 64.40(11) . .
C5 Ru1 B1 99.20(11) . .
P1 Ru1 B1 79.66(8) . .
P2 Ru1 B1 76.24(8) . .
C3 Ru1 B1 91.74(12) . .
C1 Ru1 Br1 163.10(8) . .
C4 Ru1 Br1 86.19(8) . .
C6 Ru1 Br1 132.80(9) . .
C5 Ru1 Br1 99.77(8) . .
P1 Ru1 Br1 90.86(2) . .
P2 Ru1 Br1 88.34(2) . .
C3 Ru1 Br1 103.14(8) . .
B1 Ru1 Br1 159.78(8) . .
C12 P1 C19 101.13(14) . .
C12 P1 C13 104.75(14) . .
C19 P1 C13 101.36(14) . .
C12 P1 Ru1 110.14(11) . .
C19 P1 Ru1 128.47(10) . .
C13 P1 Ru1 108.58(10) . .
C6 C1 C2 114.0(3) . .
C6 C1 B1 119.6(3) . .
C2 C1 B1 124.3(3) . .
C6 C1 Ru1 74.28(19) . .
C2 C1 Ru1 97.6(2) . .
B1 C1 Ru1 83.57(18) . .
C37 P2 C30 103.62(13) . .
C37 P2 C31 98.42(13) . .
C30 P2 C31 104.67(13) . .
C37 P2 Ru1 120.43(9) . .
C30 P2 Ru1 109.59(10) . .
C31 P2 Ru1 118.11(9) . .
C7 C12 C11 121.2(3) . .
C7 C12 P1 117.2(2) . .
C11 C12 P1 121.6(3) . .
C12 C7 C8 116.5(3) . .
C12 C7 B1 122.8(3) . .
C8 C7 B1 120.8(3) . .
C4 C3 C2 118.8(3) . .
C4 C3 Ru1 67.83(17) . .
C2 C3 Ru1 88.9(2) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
Ru1 C3 H3A 120.3 . .
C3 C4 C5 120.3(3) . .
C3 C4 Ru1 77.82(18) . .
C5 C4 Ru1 72.01(16) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
Ru1 C4 H4A 119.8 . .
C6 C5 C4 118.6(3) . .
C6 C5 Ru1 72.09(19) . .
C4 C5 Ru1 71.47(16) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
Ru1 C5 H5A 120.4 . .
C5 C6 C1 118.9(3) . .
C5 C6 Ru1 72.25(19) . .
C1 C6 Ru1 68.06(17) . .
C5 C6 H6A 119.8 . .
C1 C6 H6A 119.8 . .
Ru1 C6 H6A 119.8 . .
C26 C25 C30 116.7(3) . .
C26 C25 B1 122.9(3) . .
C30 C25 B1 120.3(3) . .
C27 C26 C25 122.2(3) . .
C27 C26 H26A 118.9 . .
C25 C26 H26A 118.9 . .
C26 C27 C28 120.1(3) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C27 C28 C29 119.5(3) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C28 C29 C30 120.0(3) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 121.5(3) . .
C29 C30 P2 123.6(2) . .
C25 C30 P2 114.9(2) . .
C36 C31 C32 118.1(3) . .
C36 C31 P2 121.1(2) . .
C32 C31 P2 120.8(2) . .
C33 C32 C31 121.0(3) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C34 120.0(3) . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C35 C34 C33 119.5(3) . .
C35 C34 H34A 120.2 . .
C33 C34 H34A 120.2 . .
C34 C35 C36 120.7(3) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C35 C36 C31 120.7(3) . .
C35 C36 H36A 119.7 . .
C31 C36 H36A 119.7 . .
C38 C37 C42 119.1(3) . .
C38 C37 P2 117.3(2) . .
C42 C37 P2 123.5(2) . .
C37 C42 C41 119.7(3) . .
C37 C42 H42A 120.2 . .
C41 C42 H42A 120.2 . .
C40 C41 C42 120.7(3) . .
C40 C41 H41A 119.7 . .
C42 C41 H41A 119.7 . .
C41 C40 C39 120.1(3) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C40 C39 C38 119.6(3) . .
C40 C39 H39A 120.2 . .
C38 C39 H39A 120.2 . .
C39 C38 C37 120.9(3) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C9 C8 C7 122.0(3) . .
C9 C8 H8A 119.0 . .
C7 C8 H8A 119.0 . .
C8 C9 C10 120.4(3) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 119.0(3) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 120.8(3) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C14 C13 C18 117.4(3) . .
C14 C13 P1 122.9(2) . .
C18 C13 P1 119.7(2) . .
C17 C18 C13 121.2(3) . .
C17 C18 H18A 119.4 . .
C13 C18 H18A 119.4 . .
C16 C17 C18 120.2(3) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C15 C16 C17 119.7(3) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C16 C15 C14 120.2(3) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C14 C13 121.2(3) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C20 C19 C24 118.2(3) . .
C20 C19 P1 122.0(2) . .
C24 C19 P1 119.7(2) . .
C21 C20 C19 120.3(3) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C22 C21 C20 121.0(3) . .
C22 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C21 C22 C23 119.2(3) . .
C21 C22 H22A 120.4 . .
C23 C22 H22A 120.4 . .
C22 C23 C24 120.4(3) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C23 C24 C19 120.8(3) . .
C23 C24 H24A 119.6 . .
C19 C24 H24A 119.6 . .
C50 C51 C49 111.2(3) . 2_666
C50 C51 H51A 109.4 . .
C49 C51 H51A 109.4 2_666 .
C50 C51 H51B 109.4 . .
C49 C51 H51B 109.4 2_666 .
H51A C51 H51B 108.0 . .
C51 C50 C49 111.9(3) . .
C51 C50 H50A 109.2 . .
C49 C50 H50A 109.2 . .
C51 C50 H50B 109.2 . .
C49 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C50 C49 C51 111.0(3) . 2_666
C50 C49 H49A 109.4 . .
C51 C49 H49A 109.4 2_666 .
C50 C49 H49B 109.4 . .
C51 C49 H49B 109.4 2_666 .
H49A C49 H49B 108.0 . .
C1 B1 C7 121.3(3) . .
C1 B1 C25 117.4(3) . .
C7 B1 C25 119.7(3) . .
C1 B1 Ru1 59.54(15) . .
C7 B1 Ru1 109.5(2) . .
C25 B1 Ru1 110.63(19) . .
C1 C2 C3 105.8(3) . .
C1 C2 H2A 110.6 . .
C3 C2 H2A 110.6 . .
C1 C2 H2B 110.6 . .
C3 C2 H2B 110.6 . .
H2A C2 H2B 108.7 . .
C43 C48 C47 111.5(4) . .
C43 C48 H48A 109.3 . .
C47 C48 H48A 109.3 . .
C43 C48 H48B 109.3 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
C47 C46 C45 110.8(4) . .
C47 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C44 C43 C48 113.4(5) . .
C44 C43 H43A 108.9 . .
C48 C43 H43A 108.9 . .
C44 C43 H43B 108.9 . .
C48 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
C44 C45 C46 110.9(4) . .
C44 C45 H45A 109.5 . .
C46 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 108.0 . .
C46 C47 C48 114.0(4) . .
C46 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
C46 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.6 . .
C43 C44 C45 113.7(5) . .
C43 C44 H44A 108.8 . .
C45 C44 H44A 108.8 . .
C43 C44 H44B 108.8 . .
C45 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 2.183(3) .
Ru1 C4 2.260(3) .
Ru1 C6 2.265(4) .
Ru1 C5 2.267(3) .
Ru1 P1 2.3181(8) .
Ru1 P2 2.3356(8) .
Ru1 C3 2.386(3) .
Ru1 B1 2.516(3) .
Ru1 Br1 2.6013(4) .
P1 C12 1.823(3) .
P1 C19 1.844(3) .
P1 C13 1.846(3) .
C1 C6 1.438(4) .
C1 C2 1.481(5) .
C1 B1 1.520(4) .
P2 C37 1.828(3) .
P2 C30 1.829(3) .
P2 C31 1.843(3) .
C12 C7 1.394(4) .
C12 C11 1.402(4) .
C7 C8 1.416(4) .
C7 B1 1.589(5) .
C3 C4 1.377(5) .
C3 C2 1.503(5) .
C3 H3A 1.0000 .
C4 C5 1.419(4) .
C4 H4A 1.0000 .
C5 C6 1.388(4) .
C5 H5A 1.0000 .
C6 H6A 1.0000 .
C25 C26 1.402(4) .
C25 C30 1.403(4) .
C25 B1 1.599(4) .
C26 C27 1.380(4) .
C26 H26A 0.9500 .
C27 C28 1.387(4) .
C27 H27A 0.9500 .
C28 C29 1.387(4) .
C28 H28A 0.9500 .
C29 C30 1.397(4) .
C29 H29A 0.9500 .
C31 C36 1.394(4) .
C31 C32 1.399(4) .
C32 C33 1.382(4) .
C32 H32A 0.9500 .
C33 C34 1.392(4) .
C33 H33A 0.9500 .
C34 C35 1.377(4) .
C34 H34A 0.9500 .
C35 C36 1.386(4) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.391(4) .
C37 C42 1.392(4) .
C42 C41 1.394(4) .
C42 H42A 0.9500 .
C41 C40 1.374(5) .
C41 H41A 0.9500 .
C40 C39 1.383(4) .
C40 H40A 0.9500 .
C39 C38 1.388(4) .
C39 H39A 0.9500 .
C38 H38A 0.9500 .
C8 C9 1.377(5) .
C8 H8A 0.9500 .
C9 C10 1.385(5) .
C9 H9A 0.9500 .
C10 C11 1.379(4) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C13 C14 1.396(4) .
C13 C18 1.401(4) .
C18 C17 1.385(4) .
C18 H18A 0.9500 .
C17 C16 1.383(5) .
C17 H17A 0.9500 .
C16 C15 1.378(5) .
C16 H16A 0.9500 .
C15 C14 1.388(4) .
C15 H15A 0.9500 .
C14 H14A 0.9500 .
C19 C20 1.390(4) .
C19 C24 1.393(4) .
C20 C21 1.385(4) .
C20 H20A 0.9500 .
C21 C22 1.375(5) .
C21 H21A 0.9500 .
C22 C23 1.376(5) .
C22 H22A 0.9500 .
C23 C24 1.385(4) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C51 C50 1.509(5) .
C51 C49 1.522(5) 2_666
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C50 C49 1.512(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C49 C51 1.522(5) 2_666
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C48 C43 1.477(6) .
C48 C47 1.513(7) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C46 C47 1.462(7) .
C46 C45 1.541(7) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C43 C44 1.443(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C45 C44 1.494(7) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
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
_geom_torsion_site_symmetry_4
C1 Ru1 P1 C12 23.95(13) . .
C4 Ru1 P1 C12 105.47(15) . .
C6 Ru1 P1 C12 58.13(13) . .
C5 Ru1 P1 C12 91.12(13) . .
P2 Ru1 P1 C12 -80.42(10) . .
C3 Ru1 P1 C12 62.0(2) . .
B1 Ru1 P1 C12 -6.86(13) . .
Br1 Ru1 P1 C12 -168.90(10) . .
C1 Ru1 P1 C19 147.60(15) . .
C4 Ru1 P1 C19 -130.88(17) . .
C6 Ru1 P1 C19 -178.21(15) . .
C5 Ru1 P1 C19 -145.23(15) . .
P2 Ru1 P1 C19 43.24(13) . .
C3 Ru1 P1 C19 -174.3(2) . .
B1 Ru1 P1 C19 116.79(15) . .
Br1 Ru1 P1 C19 -45.24(13) . .
C1 Ru1 P1 C13 -90.22(13) . .
C4 Ru1 P1 C13 -8.70(15) . .
C6 Ru1 P1 C13 -56.03(13) . .
C5 Ru1 P1 C13 -23.05(13) . .
P2 Ru1 P1 C13 165.42(10) . .
C3 Ru1 P1 C13 -52.2(3) . .
B1 Ru1 P1 C13 -121.03(13) . .
Br1 Ru1 P1 C13 76.94(10) . .
C4 Ru1 C1 C6 -65.0(2) . .
C5 Ru1 C1 C6 -28.00(18) . .
P1 Ru1 C1 C6 66.17(18) . .
P2 Ru1 C1 C6 170.11(17) . .
C3 Ru1 C1 C6 -98.4(2) . .
B1 Ru1 C1 C6 123.2(3) . .
Br1 Ru1 C1 C6 -64.0(4) . .
C4 Ru1 C1 C2 47.9(2) . .
C6 Ru1 C1 C2 112.9(3) . .
C5 Ru1 C1 C2 84.9(2) . .
P1 Ru1 C1 C2 179.06(19) . .
P2 Ru1 C1 C2 -77.0(2) . .
C3 Ru1 C1 C2 14.45(19) . .
B1 Ru1 C1 C2 -123.9(3) . .
Br1 Ru1 C1 C2 48.9(4) . .
C4 Ru1 C1 B1 171.8(2) . .
C6 Ru1 C1 B1 -123.2(3) . .
C5 Ru1 C1 B1 -151.2(2) . .
P1 Ru1 C1 B1 -57.07(17) . .
P2 Ru1 C1 B1 46.88(18) . .
C3 Ru1 C1 B1 138.3(2) . .
Br1 Ru1 C1 B1 172.8(2) . .
C1 Ru1 P2 C37 -122.49(13) . .
C4 Ru1 P2 C37 155.17(15) . .
C6 Ru1 P2 C37 -113.35(18) . .
C5 Ru1 P2 C37 -175.3(2) . .
P1 Ru1 P2 C37 -19.41(11) . .
C3 Ru1 P2 C37 174.17(14) . .
B1 Ru1 P2 C37 -95.68(14) . .
Br1 Ru1 P2 C37 71.13(11) . .
C1 Ru1 P2 C30 -2.56(13) . .
C4 Ru1 P2 C30 -84.90(14) . .
C6 Ru1 P2 C30 6.58(18) . .
C5 Ru1 P2 C30 -55.4(3) . .
P1 Ru1 P2 C30 100.52(10) . .
C3 Ru1 P2 C30 -65.90(13) . .
B1 Ru1 P2 C30 24.25(13) . .
Br1 Ru1 P2 C30 -168.94(10) . .
C1 Ru1 P2 C31 117.10(13) . .
C4 Ru1 P2 C31 34.76(15) . .
C6 Ru1 P2 C31 126.24(17) . .
C5 Ru1 P2 C31 64.3(3) . .
P1 Ru1 P2 C31 -139.83(11) . .
C3 Ru1 P2 C31 53.75(14) . .
B1 Ru1 P2 C31 143.91(14) . .
Br1 Ru1 P2 C31 -49.28(11) . .
C19 P1 C12 C7 -132.1(2) . .
C13 P1 C12 C7 122.9(2) . .
Ru1 P1 C12 C7 6.3(3) . .
C19 P1 C12 C11 46.2(3) . .
C13 P1 C12 C11 -58.9(3) . .
Ru1 P1 C12 C11 -175.5(2) . .
C11 C12 C7 C8 2.1(4) . .
P1 C12 C7 C8 -179.7(2) . .
C11 C12 C7 B1 -177.9(3) . .
P1 C12 C7 B1 0.3(4) . .
C1 Ru1 C3 C4 107.8(2) . .
C6 Ru1 C3 C4 68.7(2) . .
C5 Ru1 C3 C4 31.90(19) . .
P1 Ru1 C3 C4 64.7(3) . .
P2 Ru1 C3 C4 -152.30(18) . .
B1 Ru1 C3 C4 131.4(2) . .
Br1 Ru1 C3 C4 -62.45(19) . .
C1 Ru1 C3 C2 -14.1(2) . .
C4 Ru1 C3 C2 -121.9(3) . .
C6 Ru1 C3 C2 -53.2(2) . .
C5 Ru1 C3 C2 -90.0(2) . .
P1 Ru1 C3 C2 -57.2(3) . .
P2 Ru1 C3 C2 85.8(2) . .
B1 Ru1 C3 C2 9.4(2) . .
Br1 Ru1 C3 C2 175.61(19) . .
C2 C3 C4 C5 15.1(4) . .
Ru1 C3 C4 C5 -60.5(2) . .
C2 C3 C4 Ru1 75.6(3) . .
C1 Ru1 C4 C3 -60.21(19) . .
C6 Ru1 C4 C3 -98.1(2) . .
C5 Ru1 C4 C3 -127.8(3) . .
P1 Ru1 C4 C3 -152.21(16) . .
P2 Ru1 C4 C3 35.0(2) . .
B1 Ru1 C4 C3 -54.9(2) . .
Br1 Ru1 C4 C3 120.09(18) . .
C1 Ru1 C4 C5 67.64(19) . .
C6 Ru1 C4 C5 29.79(19) . .
P1 Ru1 C4 C5 -24.4(2) . .
P2 Ru1 C4 C5 162.80(15) . .
C3 Ru1 C4 C5 127.8(3) . .
B1 Ru1 C4 C5 73.0(2) . .
Br1 Ru1 C4 C5 -112.07(18) . .
C3 C4 C5 C6 7.0(5) . .
Ru1 C4 C5 C6 -56.5(3) . .
C3 C4 C5 Ru1 63.4(3) . .
C1 Ru1 C5 C6 29.5(2) . .
C4 Ru1 C5 C6 129.7(3) . .
P1 Ru1 C5 C6 -68.3(2) . .
P2 Ru1 C5 C6 87.9(3) . .
C3 Ru1 C5 C6 99.7(2) . .
B1 Ru1 C5 C6 12.5(2) . .
Br1 Ru1 C5 C6 -160.5(2) . .
C1 Ru1 C5 C4 -100.3(2) . .
C6 Ru1 C5 C4 -129.7(3) . .
P1 Ru1 C5 C4 162.01(17) . .
P2 Ru1 C5 C4 -41.8(3) . .
C3 Ru1 C5 C4 -30.07(18) . .
B1 Ru1 C5 C4 -117.27(19) . .
Br1 Ru1 C5 C4 69.77(18) . .
C4 C5 C6 C1 4.8(5) . .
Ru1 C5 C6 C1 -51.3(3) . .
C4 C5 C6 Ru1 56.2(3) . .
C2 C1 C6 C5 -38.1(5) . .
B1 C1 C6 C5 126.2(3) . .
Ru1 C1 C6 C5 53.3(3) . .
C2 C1 C6 Ru1 -91.4(3) . .
B1 C1 C6 Ru1 72.9(2) . .
C1 Ru1 C6 C5 -132.5(3) . .
C4 Ru1 C6 C5 -30.5(2) . .
P1 Ru1 C6 C5 112.3(2) . .
P2 Ru1 C6 C5 -147.25(16) . .
C3 Ru1 C6 C5 -66.1(2) . .
B1 Ru1 C6 C5 -166.3(2) . .
Br1 Ru1 C6 C5 26.6(3) . .
C4 Ru1 C6 C1 102.0(2) . .
C5 Ru1 C6 C1 132.5(3) . .
P1 Ru1 C6 C1 -115.17(18) . .
P2 Ru1 C6 C1 -14.7(3) . .
C3 Ru1 C6 C1 66.38(19) . .
B1 Ru1 C6 C1 -33.83(17) . .
Br1 Ru1 C6 C1 159.15(14) . .
C30 C25 C26 C27 -1.8(5) . .
B1 C25 C26 C27 174.1(3) . .
C25 C26 C27 C28 -0.1(5) . .
C26 C27 C28 C29 1.4(5) . .
C27 C28 C29 C30 -0.7(5) . .
C28 C29 C30 C25 -1.4(4) . .
C28 C29 C30 P2 177.3(2) . .
C26 C25 C30 C29 2.6(4) . .
B1 C25 C30 C29 -173.5(3) . .
C26 C25 C30 P2 -176.3(2) . .
B1 C25 C30 P2 7.7(4) . .
C37 P2 C30 C29 -76.0(3) . .
C31 P2 C30 C29 26.7(3) . .
Ru1 P2 C30 C29 154.2(2) . .
C37 P2 C30 C25 102.8(2) . .
C31 P2 C30 C25 -154.5(2) . .
Ru1 P2 C30 C25 -26.9(2) . .
C37 P2 C31 C36 -147.8(2) . .
C30 P2 C31 C36 105.7(3) . .
Ru1 P2 C31 C36 -16.5(3) . .
C37 P2 C31 C32 33.9(3) . .
C30 P2 C31 C32 -72.7(3) . .
Ru1 P2 C31 C32 165.1(2) . .
C36 C31 C32 C33 -0.7(4) . .
P2 C31 C32 C33 177.7(2) . .
C31 C32 C33 C34 0.0(5) . .
C32 C33 C34 C35 0.3(5) . .
C33 C34 C35 C36 0.1(5) . .
C34 C35 C36 C31 -0.8(5) . .
C32 C31 C36 C35 1.1(4) . .
P2 C31 C36 C35 -177.3(2) . .
C30 P2 C37 C38 171.6(2) . .
C31 P2 C37 C38 64.2(2) . .
Ru1 P2 C37 C38 -65.5(2) . .
C30 P2 C37 C42 -3.5(3) . .
C31 P2 C37 C42 -110.9(3) . .
Ru1 P2 C37 C42 119.3(2) . .
C38 C37 C42 C41 -0.4(4) . .
P2 C37 C42 C41 174.7(2) . .
C37 C42 C41 C40 0.5(5) . .
C42 C41 C40 C39 0.1(5) . .
C41 C40 C39 C38 -0.8(5) . .
C40 C39 C38 C37 0.8(4) . .
C42 C37 C38 C39 -0.3(4) . .
P2 C37 C38 C39 -175.6(2) . .
C12 C7 C8 C9 0.2(4) . .
B1 C7 C8 C9 -179.8(3) . .
C7 C8 C9 C10 -1.6(5) . .
C8 C9 C10 C11 0.8(5) . .
C9 C10 C11 C12 1.5(5) . .
C7 C12 C11 C10 -3.0(5) . .
P1 C12 C11 C10 178.9(2) . .
C12 P1 C13 C14 -0.7(3) . .
C19 P1 C13 C14 -105.6(3) . .
Ru1 P1 C13 C14 116.9(3) . .
C12 P1 C13 C18 -178.3(2) . .
C19 P1 C13 C18 76.8(3) . .
Ru1 P1 C13 C18 -60.7(3) . .
C14 C13 C18 C17 2.6(5) . .
P1 C13 C18 C17 -179.6(2) . .
C13 C18 C17 C16 -1.2(5) . .
C18 C17 C16 C15 -0.9(5) . .
C17 C16 C15 C14 1.5(5) . .
C16 C15 C14 C13 0.0(5) . .
C18 C13 C14 C15 -2.0(5) . .
P1 C13 C14 C15 -179.7(3) . .
C12 P1 C19 C20 -143.8(3) . .
C13 P1 C19 C20 -36.1(3) . .
Ru1 P1 C19 C20 89.0(3) . .
C12 P1 C19 C24 33.0(3) . .
C13 P1 C19 C24 140.7(2) . .
Ru1 P1 C19 C24 -94.2(2) . .
C24 C19 C20 C21 -1.3(5) . .
P1 C19 C20 C21 175.6(3) . .
C19 C20 C21 C22 0.3(5) . .
C20 C21 C22 C23 0.9(5) . .
C21 C22 C23 C24 -1.1(5) . .
C22 C23 C24 C19 0.1(5) . .
C20 C19 C24 C23 1.1(4) . .
P1 C19 C24 C23 -175.8(2) . .
C49 C51 C50 C49 55.3(4) 2_666 .
C51 C50 C49 C51 -55.2(5) . 2_666
C6 C1 B1 C7 27.7(4) . .
C2 C1 B1 C7 -169.7(3) . .
Ru1 C1 B1 C7 95.5(3) . .
C6 C1 B1 C25 -166.8(3) . .
C2 C1 B1 C25 -4.2(5) . .
Ru1 C1 B1 C25 -99.0(2) . .
C6 C1 B1 Ru1 -67.8(3) . .
C2 C1 B1 Ru1 94.8(3) . .
C12 C7 B1 C1 -71.8(4) . .
C8 C7 B1 C1 108.2(3) . .
C12 C7 B1 C25 123.0(3) . .
C8 C7 B1 C25 -57.0(4) . .
C12 C7 B1 Ru1 -6.3(3) . .
C8 C7 B1 Ru1 173.8(2) . .
C26 C25 B1 C1 -96.6(3) . .
C30 C25 B1 C1 79.2(4) . .
C26 C25 B1 C7 69.2(4) . .
C30 C25 B1 C7 -115.0(3) . .
C26 C25 B1 Ru1 -162.0(2) . .
C30 C25 B1 Ru1 13.8(3) . .
C4 Ru1 B1 C1 -8.7(2) . .
C6 Ru1 B1 C1 34.52(18) . .
C5 Ru1 B1 C1 26.50(19) . .
P1 Ru1 B1 C1 122.89(17) . .
P2 Ru1 B1 C1 -132.65(18) . .
C3 Ru1 B1 C1 -36.20(19) . .
Br1 Ru1 B1 C1 -173.96(17) . .
C1 Ru1 B1 C7 -115.6(3) . .
C4 Ru1 B1 C7 -124.3(2) . .
C6 Ru1 B1 C7 -81.1(2) . .
C5 Ru1 B1 C7 -89.1(2) . .
P1 Ru1 B1 C7 7.32(18) . .
P2 Ru1 B1 C7 111.8(2) . .
C3 Ru1 B1 C7 -151.8(2) . .
Br1 Ru1 B1 C7 70.5(3) . .
C1 Ru1 B1 C25 110.4(3) . .
C4 Ru1 B1 C25 101.7(2) . .
C6 Ru1 B1 C25 144.9(2) . .
C5 Ru1 B1 C25 136.9(2) . .
P1 Ru1 B1 C25 -126.7(2) . .
P2 Ru1 B1 C25 -22.26(18) . .
C3 Ru1 B1 C25 74.2(2) . .
Br1 Ru1 B1 C25 -63.6(3) . .
C6 C1 C2 C3 54.7(4) . .
B1 C1 C2 C3 -108.8(3) . .
Ru1 C1 C2 C3 -21.4(3) . .
C4 C3 C2 C1 -44.4(4) . .
Ru1 C3 C2 C1 19.4(3) . .
C47 C48 C43 C44 51.0(7) . .
C47 C46 C45 C44 -51.5(7) . .
C45 C46 C47 C48 51.8(7) . .
C43 C48 C47 C46 -51.5(7) . .
C48 C43 C44 C45 -53.5(8) . .
C46 C45 C44 C43 52.9(8) . .
