#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081478.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_4081478
loop_
_publ_author_name
'McKinty, Adam M.'
'Lund, Clinton'
'Stephan, Douglas W.'
_publ_section_title
;
 A Tridentate-Dithiolate Ruthenium Alkylidene Complex: An Olefin
 Metathesis Catalyst Activated by BCl3
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4730
_journal_paper_doi               10.1021/om400794u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C33 H42 B Cl5 N2 O Ru S2'
_chemical_formula_weight         835.94
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 138.090(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.706(4)
_cell_length_b                   10.5082(13)
_cell_length_c                   28.072(4)
_cell_measurement_temperature    150(2)
_cell_volume                     6838.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53882
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.004
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0389
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                5575
_reflns_number_total             7972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400794u_si_003.cif
_cod_data_source_block           amm014
_cod_original_cell_volume        6838.5(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4081478
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
Ru1 Ru 0.204610(10) 0.36515(2) 0.097865(11) 0.01514(6) Uani 1 1 d .
Cl1 Cl 0.19876(3) 0.39949(7) 0.17725(3) 0.02329(18) Uani 1 1 d .
Cl2 Cl 0.27436(3) 0.02022(7) 0.08161(4) 0.02536(18) Uani 1 1 d .
Cl3 Cl 0.14571(3) 0.07275(7) -0.03698(4) 0.02618(18) Uani 1 1 d .
S1 S 0.20979(3) 0.13147(7) 0.11333(3) 0.01827(16) Uani 1 1 d .
S2 S 0.22643(3) 0.29945(7) 0.04019(3) 0.01813(17) Uani 1 1 d .
O1 O 0.30172(8) 0.32527(16) 0.19483(9) 0.0179(4) Uani 1 1 d .
N1 N 0.16000(10) 0.6383(2) 0.05073(12) 0.0229(6) Uani 1 1 d .
N2 N 0.25341(10) 0.6348(2) 0.14235(11) 0.0189(5) Uani 1 1 d .
C1 C 0.28226(12) 0.1100(3) 0.20356(13) 0.0212(7) Uani 1 1 d .
H1A H 0.2802 0.0583 0.2311 0.025 Uiso 1 1 calc R
H1B H 0.3057 0.0626 0.2016 0.025 Uiso 1 1 calc R
C2 C 0.31145(12) 0.2345(3) 0.24143(13) 0.0213(7) Uani 1 1 d .
H2A H 0.2962 0.2689 0.2578 0.026 Uiso 1 1 calc R
H2B H 0.3534 0.2204 0.2839 0.026 Uiso 1 1 calc R
C3 C 0.33565(12) 0.2962(3) 0.18414(14) 0.0210(7) Uani 1 1 d .
H3A H 0.3468 0.2053 0.1951 0.025 Uiso 1 1 calc R
H3B H 0.3715 0.3475 0.2177 0.025 Uiso 1 1 calc R
C4 C 0.30322(11) 0.3232(3) 0.10842(13) 0.0189(7) Uani 1 1 d .
H4A H 0.3192 0.2679 0.0978 0.023 Uiso 1 1 calc R
H4B H 0.3107 0.4125 0.1060 0.023 Uiso 1 1 calc R
C5 C 0.20621(13) 0.5600(3) 0.09312(14) 0.0180(6) Uani 1 1 d .
C6 C 0.17542(14) 0.7746(3) 0.06796(17) 0.0357(9) Uani 1 1 d .
H6A H 0.1528 0.8185 0.0721 0.043 Uiso 1 1 calc R
H6B H 0.1694 0.8182 0.0315 0.043 Uiso 1 1 calc R
C7 C 0.23840(13) 0.7689(3) 0.13866(15) 0.0268(8) Uani 1 1 d .
H7A H 0.2613 0.8279 0.1398 0.032 Uiso 1 1 calc R
H7B H 0.2446 0.7898 0.1784 0.032 Uiso 1 1 calc R
C8 C 0.31258(12) 0.6104(2) 0.18645(14) 0.0196(7) Uani 1 1 d .
C9 C 0.35172(12) 0.5902(3) 0.25948(14) 0.0188(7) Uani 1 1 d .
C10 C 0.33118(13) 0.5792(3) 0.29126(14) 0.0276(8) Uani 1 1 d .
H10A H 0.3216 0.6640 0.2947 0.041 Uiso 1 1 calc R
H10B H 0.3617 0.5416 0.3390 0.041 Uiso 1 1 calc R
H10C H 0.2968 0.5250 0.2608 0.041 Uiso 1 1 calc R
C11 C 0.40932(13) 0.5824(3) 0.30137(15) 0.0247(7) Uani 1 1 d .
H11 H 0.4363 0.5693 0.3512 0.030 Uiso 1 1 calc R
C12 C 0.42982(13) 0.5928(3) 0.27381(15) 0.0247(7) Uani 1 1 d .
C13 C 0.49342(13) 0.5820(3) 0.32195(16) 0.0360(8) Uani 1 1 d .
H13A H 0.5055 0.4931 0.3364 0.054 Uiso 1 1 calc R
H13B H 0.5151 0.6349 0.3644 0.054 Uiso 1 1 calc R
H13C H 0.5010 0.6111 0.2964 0.054 Uiso 1 1 calc R
C14 C 0.38983(13) 0.6149(3) 0.20124(15) 0.0247(7) Uani 1 1 d .
H14 H 0.4029 0.6225 0.1814 0.030 Uiso 1 1 calc R
C15 C 0.33133(12) 0.6264(3) 0.15673(14) 0.0190(6) Uani 1 1 d .
C16 C 0.28992(13) 0.6574(3) 0.07921(14) 0.0261(7) Uani 1 1 d .
H16A H 0.3083 0.6407 0.0653 0.039 Uiso 1 1 calc R
H16B H 0.2791 0.7474 0.0711 0.039 Uiso 1 1 calc R
H16C H 0.2553 0.6045 0.0505 0.039 Uiso 1 1 calc R
C17 C 0.10039(13) 0.6117(3) -0.01198(15) 0.0261(7) Uani 1 1 d .
C18 C 0.07945(14) 0.6047(3) -0.07814(16) 0.0290(8) Uani 1 1 d .
C19 C 0.11974(14) 0.6114(3) -0.08293(16) 0.0410(9) Uani 1 1 d .
H19A H 0.0974 0.6089 -0.1331 0.061 Uiso 1 1 calc R
H19B H 0.1463 0.5389 -0.0576 0.061 Uiso 1 1 calc R
H19C H 0.1418 0.6909 -0.0612 0.061 Uiso 1 1 calc R
C20 C 0.02114(14) 0.5884(3) -0.13846(17) 0.0359(8) Uani 1 1 d .
H20 H 0.0068 0.5806 -0.1833 0.043 Uiso 1 1 calc R
C21 C -0.01724(15) 0.5828(3) -0.13613(18) 0.0385(9) Uani 1 1 d .
C22 C 0.00482(14) 0.5937(3) -0.07030(18) 0.0366(9) Uani 1 1 d .
H22 H -0.0212 0.5915 -0.0681 0.044 Uiso 1 1 calc R
C23 C 0.06292(14) 0.6076(3) -0.00768(17) 0.0304(8) Uani 1 1 d .
C24 C 0.08570(15) 0.6168(3) 0.06342(17) 0.0470(10) Uani 1 1 d .
H24A H 0.0535 0.6117 0.0564 0.071 Uiso 1 1 calc R
H24B H 0.1058 0.6981 0.0860 0.071 Uiso 1 1 calc R
H24C H 0.1126 0.5467 0.0941 0.071 Uiso 1 1 calc R
C25 C -0.08056(14) 0.5635(3) -0.20236(18) 0.0536(11) Uani 1 1 d .
H25A H -0.1013 0.5757 -0.1913 0.080 Uiso 1 1 calc R
H25B H -0.0874 0.4771 -0.2204 0.080 Uiso 1 1 calc R
H25C H -0.0945 0.6253 -0.2387 0.080 Uiso 1 1 calc R
C26 C 0.12715(12) 0.3490(2) 0.00985(13) 0.0174(6) Uani 1 1 d .
H26 H 0.1177 0.3907 -0.0279 0.021 Uiso 1 1 calc R
C27 C 0.07860(12) 0.2864(3) -0.01286(14) 0.0190(7) Uani 1 1 d .
C28 C 0.02868(13) 0.2686(3) -0.08610(15) 0.0238(7) Uani 1 1 d .
H28 H 0.0271 0.3013 -0.1191 0.029 Uiso 1 1 calc R
C29 C -0.01761(13) 0.2050(3) -0.11067(16) 0.0312(8) Uani 1 1 d .
H29 H -0.0512 0.1935 -0.1605 0.037 Uiso 1 1 calc R
C30 C -0.01580(13) 0.1569(3) -0.06305(16) 0.0335(8) Uani 1 1 d .
H30 H -0.0480 0.1117 -0.0803 0.040 Uiso 1 1 calc R
C31 C 0.03191(13) 0.1743(3) 0.00830(16) 0.0293(8) Uani 1 1 d .
H31 H 0.0326 0.1425 0.0406 0.035 Uiso 1 1 calc R
C32 C 0.07942(13) 0.2377(3) 0.03416(15) 0.0242(7) Uani 1 1 d .
H32 H 0.1128 0.2483 0.0841 0.029 Uiso 1 1 calc R
B1 B 0.21689(14) 0.1244(3) 0.05066(16) 0.0205(7) Uani 1 1 d .
Cl7 Cl -0.0391(3) 0.7551(8) 0.2211(4) 0.181(4) Uani 0.50 1 d P
Cl8 Cl 0.06555(11) 0.6490(2) 0.30305(15) 0.0730(7) Uani 0.50 1 d P
C66 C 0.0418(4) 0.7847(14) 0.2817(6) 0.028(2) Uani 0.50 1 d P
H66A H 0.0391 0.8318 0.3096 0.034 Uiso 0.50 1 calc PR
H66B H 0.0409 0.8348 0.2510 0.034 Uiso 0.50 1 calc PR
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'
B B 0.0013 0.0007 '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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C26 Ru1 C5 94.96(11) . .
C26 Ru1 O1 161.79(9) . .
C5 Ru1 O1 99.89(9) . .
C26 Ru1 S2 86.92(8) . .
C5 Ru1 S2 102.15(7) . .
O1 Ru1 S2 79.73(5) . .
C26 Ru1 Cl1 102.03(8) . .
C5 Ru1 Cl1 86.31(7) . .
O1 Ru1 Cl1 89.46(5) . .
S2 Ru1 Cl1 167.22(3) . .
C26 Ru1 S1 89.27(8) . .
C5 Ru1 S1 175.64(9) . .
O1 Ru1 S1 76.15(5) . .
S2 Ru1 S1 79.07(2) . .
Cl1 Ru1 S1 91.80(2) . .
C1 S1 B1 106.22(13) . .
C1 S1 Ru1 102.22(9) . .
B1 S1 Ru1 85.46(10) . .
C4 S2 B1 104.84(13) . .
C4 S2 Ru1 101.99(8) . .
B1 S2 Ru1 89.73(9) . .
C2 O1 C3 111.8(2) . .
C2 O1 Ru1 109.99(15) . .
C3 O1 Ru1 119.64(14) . .
C5 N1 C17 130.4(2) . .
C5 N1 C6 113.5(2) . .
C17 N1 C6 115.7(2) . .
C5 N2 C8 130.3(2) . .
C5 N2 C7 112.7(2) . .
C8 N2 C7 115.9(2) . .
C2 C1 S1 112.46(19) . .
C2 C1 H1A 109.1 . .
S1 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
S1 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
O1 C2 C1 110.8(2) . .
O1 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
O1 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
O1 C3 C4 112.4(2) . .
O1 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
O1 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
C3 C4 S2 115.61(19) . .
C3 C4 H4A 108.4 . .
S2 C4 H4A 108.4 . .
C3 C4 H4B 108.4 . .
S2 C4 H4B 108.4 . .
H4A C4 H4B 107.4 . .
N1 C5 N2 106.6(2) . .
N1 C5 Ru1 126.3(2) . .
N2 C5 Ru1 125.5(2) . .
N1 C6 C7 102.1(2) . .
N1 C6 H6A 111.3 . .
C7 C6 H6A 111.3 . .
N1 C6 H6B 111.3 . .
C7 C6 H6B 111.3 . .
H6A C6 H6B 109.2 . .
N2 C7 C6 102.7(2) . .
N2 C7 H7A 111.2 . .
C6 C7 H7A 111.2 . .
N2 C7 H7B 111.2 . .
C6 C7 H7B 111.2 . .
H7A C7 H7B 109.1 . .
C9 C8 C15 121.2(3) . .
C9 C8 N2 120.1(2) . .
C15 C8 N2 118.0(2) . .
C11 C9 C8 118.2(3) . .
C11 C9 C10 121.2(2) . .
C8 C9 C10 120.7(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 C12 122.7(3) . .
C9 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C14 C12 C11 117.6(3) . .
C14 C12 C13 121.8(3) . .
C11 C12 C13 120.6(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 C15 122.1(3) . .
C12 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C8 118.1(2) . .
C14 C15 C16 120.4(2) . .
C8 C15 C16 121.5(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C23 C17 C18 121.0(3) . .
C23 C17 N1 119.3(3) . .
C18 C17 N1 119.3(3) . .
C20 C18 C17 118.3(3) . .
C20 C18 C19 120.7(3) . .
C17 C18 C19 121.0(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 C21 122.2(3) . .
C18 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C22 C21 C20 117.7(3) . .
C22 C21 C25 120.8(3) . .
C20 C21 C25 121.5(3) . .
C23 C22 C21 122.9(3) . .
C23 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C22 C23 C17 117.8(3) . .
C22 C23 C24 121.6(3) . .
C17 C23 C24 120.6(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 Ru1 133.26(19) . .
C27 C26 H26 113.4 . .
Ru1 C26 H26 113.4 . .
C32 C27 C28 118.2(3) . .
C32 C27 C26 123.7(3) . .
C28 C27 C26 118.1(2) . .
C29 C28 C27 120.9(3) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.0(3) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.2(3) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.5(3) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C27 120.2(3) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
Cl2 B1 Cl3 111.18(16) . .
Cl2 B1 S2 113.11(17) . .
Cl3 B1 S2 106.78(16) . .
Cl2 B1 S1 114.75(16) . .
Cl3 B1 S1 105.74(16) . .
S2 B1 S1 104.62(15) . .
C66 Cl7 Cl8 139(3) 2 2
C66 Cl7 Cl7 101(3) 2 2
Cl8 Cl7 Cl7 118.2(3) 2 2
C66 Cl7 C66 92(3) 2 .
Cl8 Cl7 C66 127.4(8) 2 .
Cl7 Cl7 C66 9.2(6) 2 .
Cl7 Cl8 C66 7.8(6) 2 .
Cl7 C66 Cl8 33(3) 2 .
Cl7 C66 Cl7 70(3) 2 .
Cl8 C66 Cl7 101.5(8) . .
Cl7 C66 C66 79(3) 2 2
Cl8 C66 C66 110.8(3) . 2
Cl7 C66 C66 9.2(6) . 2
Cl7 C66 H66A 119.8 2 .
Cl8 C66 H66A 119.8 . .
Cl7 C66 H66A 81.1 . .
C66 C66 H66A 76.8 2 .
Cl7 C66 H66B 119.8 2 .
Cl8 C66 H66B 119.8 . .
Cl7 C66 H66B 103.5 . .
C66 C66 H66B 98.2 2 .
H66A C66 H66B 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C26 1.864(3) .
Ru1 C5 2.056(3) .
Ru1 O1 2.3000(19) .
Ru1 S2 2.3444(7) .
Ru1 Cl1 2.4105(7) .
Ru1 S1 2.4767(8) .
Cl2 B1 1.831(3) .
Cl3 B1 1.845(3) .
S1 C1 1.819(3) .
S1 B1 1.951(3) .
S2 C4 1.799(3) .
S2 B1 1.929(3) .
O1 C2 1.441(3) .
O1 C3 1.448(3) .
N1 C5 1.351(3) .
N1 C17 1.427(4) .
N1 C6 1.478(3) .
N2 C5 1.357(3) .
N2 C8 1.425(3) .
N2 C7 1.479(3) .
C1 C2 1.505(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.518(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C6 C7 1.504(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.396(3) .
C8 C15 1.398(4) .
C9 C11 1.374(4) .
C9 C10 1.504(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.391(4) .
C11 H11 0.9500 .
C12 C14 1.387(4) .
C12 C13 1.507(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.501(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C23 1.393(4) .
C17 C18 1.405(4) .
C18 C20 1.375(4) .
C18 C19 1.503(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.383(4) .
C20 H20 0.9500 .
C21 C22 1.381(4) .
C21 C25 1.499(4) .
C22 C23 1.379(4) .
C22 H22 0.9500 .
C23 C24 1.507(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.443(4) .
C26 H26 0.9500 .
C27 C32 1.396(3) .
C27 C28 1.401(4) .
C28 C29 1.362(4) .
C28 H28 0.9500 .
C29 C30 1.386(4) .
C29 H29 0.9500 .
C30 C31 1.360(4) .
C30 H30 0.9500 .
C31 C32 1.382(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
Cl7 C66 0.32(2) 2
Cl7 Cl8 1.273(8) 2
Cl7 Cl7 1.854(14) 2
Cl7 C66 1.941(7) .
Cl8 Cl7 1.273(8) 2
Cl8 C66 1.528(15) .
C66 Cl7 0.32(2) 2
C66 C66 1.977(17) 2
C66 H66A 0.9900 .
C66 H66B 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
C26 Ru1 S1 C1 -174.44(12) . .
C5 Ru1 S1 C1 -8.2(10) . .
O1 Ru1 S1 C1 16.57(10) . .
S2 Ru1 S1 C1 98.56(9) . .
Cl1 Ru1 S1 C1 -72.43(9) . .
C26 Ru1 S1 B1 79.92(13) . .
C5 Ru1 S1 B1 -113.8(10) . .
O1 Ru1 S1 B1 -89.06(11) . .
S2 Ru1 S1 B1 -7.08(10) . .
Cl1 Ru1 S1 B1 -178.06(10) . .
C26 Ru1 S2 C4 172.16(12) . .
C5 Ru1 S2 C4 77.75(12) . .
O1 Ru1 S2 C4 -20.27(10) . .
Cl1 Ru1 S2 C4 -52.91(16) . .
S1 Ru1 S2 C4 -97.99(9) . .
C26 Ru1 S2 B1 -82.72(12) . .
C5 Ru1 S2 B1 -177.13(13) . .
O1 Ru1 S2 B1 84.85(11) . .
Cl1 Ru1 S2 B1 52.22(16) . .
S1 Ru1 S2 B1 7.14(10) . .
C26 Ru1 O1 C2 -80.4(3) . .
C5 Ru1 O1 C2 135.46(16) . .
S2 Ru1 O1 C2 -123.85(15) . .
Cl1 Ru1 O1 C2 49.30(15) . .
S1 Ru1 O1 C2 -42.69(14) . .
C26 Ru1 O1 C3 51.1(4) . .
C5 Ru1 O1 C3 -93.10(18) . .
S2 Ru1 O1 C3 7.59(16) . .
Cl1 Ru1 O1 C3 -179.26(17) . .
S1 Ru1 O1 C3 88.75(17) . .
B1 S1 C1 C2 96.0(2) . .
Ru1 S1 C1 C2 7.2(2) . .
C3 O1 C2 C1 -74.1(3) . .
Ru1 O1 C2 C1 61.3(2) . .
S1 C1 C2 O1 -43.4(3) . .
C2 O1 C3 C4 142.6(2) . .
Ru1 O1 C3 C4 11.9(3) . .
O1 C3 C4 S2 -32.4(3) . .
B1 S2 C4 C3 -57.4(2) . .
Ru1 S2 C4 C3 35.5(2) . .
C17 N1 C5 N2 175.4(2) . .
C6 N1 C5 N2 3.7(3) . .
C17 N1 C5 Ru1 -18.0(4) . .
C6 N1 C5 Ru1 170.30(19) . .
C8 N2 C5 N1 -160.4(2) . .
C7 N2 C5 N1 6.9(3) . .
C8 N2 C5 Ru1 32.9(4) . .
C7 N2 C5 Ru1 -159.81(18) . .
C26 Ru1 C5 N1 18.9(2) . .
O1 Ru1 C5 N1 -171.7(2) . .
S2 Ru1 C5 N1 106.8(2) . .
Cl1 Ru1 C5 N1 -82.8(2) . .
S1 Ru1 C5 N1 -147.3(9) . .
C26 Ru1 C5 N2 -176.9(2) . .
O1 Ru1 C5 N2 -7.5(2) . .
S2 Ru1 C5 N2 -89.0(2) . .
Cl1 Ru1 C5 N2 81.3(2) . .
S1 Ru1 C5 N2 16.9(12) . .
C5 N1 C6 C7 -12.1(3) . .
C17 N1 C6 C7 174.9(2) . .
C5 N2 C7 C6 -14.1(3) . .
C8 N2 C7 C6 155.2(2) . .
N1 C6 C7 N2 14.5(3) . .
C5 N2 C8 C9 -107.7(3) . .
C7 N2 C8 C9 85.3(3) . .
C5 N2 C8 C15 81.7(4) . .
C7 N2 C8 C15 -85.3(3) . .
C15 C8 C9 C11 -2.0(4) . .
N2 C8 C9 C11 -172.2(3) . .
C15 C8 C9 C10 177.1(2) . .
N2 C8 C9 C10 6.9(4) . .
C8 C9 C11 C12 -0.5(4) . .
C10 C9 C11 C12 -179.7(2) . .
C9 C11 C12 C14 1.5(4) . .
C9 C11 C12 C13 -179.3(3) . .
C11 C12 C14 C15 -0.1(4) . .
C13 C12 C14 C15 -179.2(3) . .
C12 C14 C15 C8 -2.3(4) . .
C12 C14 C15 C16 176.7(3) . .
C9 C8 C15 C14 3.4(4) . .
N2 C8 C15 C14 173.8(2) . .
C9 C8 C15 C16 -175.5(2) . .
N2 C8 C15 C16 -5.1(4) . .
C5 N1 C17 C23 104.0(3) . .
C6 N1 C17 C23 -84.4(3) . .
C5 N1 C17 C18 -83.3(4) . .
C6 N1 C17 C18 88.3(3) . .
C23 C17 C18 C20 -2.6(4) . .
N1 C17 C18 C20 -175.3(3) . .
C23 C17 C18 C19 178.9(3) . .
N1 C17 C18 C19 6.3(4) . .
C17 C18 C20 C21 2.1(5) . .
C19 C18 C20 C21 -179.4(3) . .
C18 C20 C21 C22 -0.3(5) . .
C18 C20 C21 C25 -179.3(3) . .
C20 C21 C22 C23 -1.1(5) . .
C25 C21 C22 C23 177.9(3) . .
C21 C22 C23 C17 0.5(5) . .
C21 C22 C23 C24 -178.9(3) . .
C18 C17 C23 C22 1.4(4) . .
N1 C17 C23 C22 174.0(3) . .
C18 C17 C23 C24 -179.2(3) . .
N1 C17 C23 C24 -6.6(4) . .
C5 Ru1 C26 C27 -127.9(3) . .
O1 Ru1 C26 C27 87.4(4) . .
S2 Ru1 C26 C27 130.1(3) . .
Cl1 Ru1 C26 C27 -40.6(3) . .
S1 Ru1 C26 C27 51.0(3) . .
Ru1 C26 C27 C32 11.3(4) . .
Ru1 C26 C27 C28 -166.0(2) . .
C32 C27 C28 C29 -0.4(4) . .
C26 C27 C28 C29 177.0(3) . .
C27 C28 C29 C30 0.1(4) . .
C28 C29 C30 C31 0.7(5) . .
C29 C30 C31 C32 -1.2(5) . .
C30 C31 C32 C27 0.9(5) . .
C28 C27 C32 C31 -0.1(4) . .
C26 C27 C32 C31 -177.3(3) . .
C4 S2 B1 Cl2 -32.45(18) . .
Ru1 S2 B1 Cl2 -134.79(14) . .
C4 S2 B1 Cl3 -155.07(14) . .
Ru1 S2 B1 Cl3 102.59(13) . .
C4 S2 B1 S1 93.13(16) . .
Ru1 S2 B1 S1 -9.21(13) . .
C1 S1 B1 Cl2 31.9(2) . .
Ru1 S1 B1 Cl2 133.28(17) . .
C1 S1 B1 Cl3 154.76(14) . .
Ru1 S1 B1 Cl3 -103.81(14) . .
C1 S1 B1 S2 -92.69(16) . .
Ru1 S1 B1 S2 8.74(12) . .
Cl7 Cl8 C66 Cl7 13(5) 2 .
Cl7 Cl8 C66 C66 13(4) 2 2
C66 Cl7 C66 Cl7 -173(7) 2 2
Cl8 Cl7 C66 Cl7 -3(3) 2 2
C66 Cl7 C66 Cl8 180(100) 2 .
Cl8 Cl7 C66 Cl8 -10.6(6) 2 .
Cl7 Cl7 C66 Cl8 -8(3) 2 .
Cl8 Cl7 C66 C66 170(3) 2 2
Cl7 Cl7 C66 C66 173(7) 2 2
