# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013


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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_elji061b
_database_code_depnum_ccdc_archive 'CCDC 902334'
#TrackingRef 'ELJI061B.CIF'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[Chlorido(hapto^6^-p-cymene)(N-{4-hydroxyphenyl}-2-pyridinecarbothioamide)osmium(II)]
chloride
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'c22 H24 Cl N2 O Os S, Cl'
_chemical_formula_sum            'C22 H24 Cl2 N2 O Os S'
_chemical_formula_weight         625.59
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'
S S 0.1246 0.1234 '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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   14.4797(14)
_cell_length_b                   11.9305(11)
_cell_length_c                   13.1126(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.591(3)
_cell_angle_gamma                90.00
_cell_volume                     2239.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.11
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    6.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3779
_exptl_absorpt_correction_T_max  0.6436
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58244
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         30.20
_reflns_number_total             6623
_reflns_number_gt                5265
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+4.2522P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6623
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
Os1 Os 0.823773(8) 0.521268(11) 0.062173(8) 0.01668(4) Uani 1 1 d . . .
Cl1 Cl 0.87213(6) 0.32901(7) 0.06144(7) 0.02925(18) Uani 1 1 d . . .
Cl2 Cl 0.41482(5) 0.17713(7) 0.23965(5) 0.02131(16) Uani 1 1 d . . .
S1 S 0.77515(6) 0.50594(8) -0.11620(6) 0.0267(2) Uani 1 1 d . . .
O1 O 0.67670(17) 0.4862(2) -0.61244(16) 0.0263(5) Uani 1 1 d . . .
H1 H 0.6478 0.5420 -0.6401 0.039 Uiso 1 1 calc R . .
N1 N 0.69187(17) 0.4478(2) 0.06406(18) 0.0178(5) Uani 1 1 d . . .
N2 N 0.61367(18) 0.4297(2) -0.20891(19) 0.0210(5) Uani 1 1 d . . .
H2 H 0.5580 0.4015 -0.2056 0.025 Uiso 1 1 calc R . .
C1 C 0.6648(2) 0.4211(3) 0.1544(2) 0.0216(7) Uani 1 1 d . . .
H1A H 0.7051 0.4388 0.2162 0.026 Uiso 1 1 calc R . .
C2 C 0.5811(2) 0.3690(3) 0.1618(2) 0.0212(7) Uani 1 1 d . . .
H2A H 0.5642 0.3522 0.2274 0.025 Uiso 1 1 calc R . .
C3 C 0.5224(2) 0.3418(3) 0.0729(2) 0.0228(7) Uani 1 1 d . . .
H3 H 0.4639 0.3068 0.0759 0.027 Uiso 1 1 calc R . .
C4 C 0.5504(2) 0.3665(3) -0.0211(2) 0.0219(7) Uani 1 1 d . . .
H4 H 0.5116 0.3473 -0.0836 0.026 Uiso 1 1 calc R . .
C5 C 0.6347(2) 0.4190(3) -0.0237(2) 0.0178(6) Uani 1 1 d . . .
C6 C 0.6682(2) 0.4485(3) -0.1214(2) 0.0194(6) Uani 1 1 d . . .
C7 C 0.6370(2) 0.4512(3) -0.3096(2) 0.0195(6) Uani 1 1 d . . .
C8 C 0.6980(2) 0.3818(3) -0.3514(2) 0.0232(7) Uani 1 1 d . . .
H8 H 0.7307 0.3246 -0.3104 0.028 Uiso 1 1 calc R . .
C9 C 0.7112(2) 0.3956(3) -0.4528(2) 0.0238(7) Uani 1 1 d . . .
H9 H 0.7529 0.3479 -0.4819 0.029 Uiso 1 1 calc R . .
C10 C 0.6635(2) 0.4791(3) -0.5119(2) 0.0205(6) Uani 1 1 d . . .
C11 C 0.6049(3) 0.5506(3) -0.4689(3) 0.0300(8) Uani 1 1 d . . .
H11 H 0.5737 0.6096 -0.5088 0.036 Uiso 1 1 calc R . .
C12 C 0.5917(3) 0.5361(3) -0.3673(3) 0.0291(8) Uani 1 1 d . . .
H12 H 0.5513 0.5849 -0.3375 0.035 Uiso 1 1 calc R . .
C13 C 0.8357(2) 0.7045(3) 0.0517(2) 0.0248(7) Uani 1 1 d . . .
C14 C 0.9242(2) 0.6548(3) 0.0438(2) 0.0217(7) Uani 1 1 d . . .
H14 H 0.9551 0.6731 -0.0129 0.026 Uiso 1 1 calc R . .
C15 C 0.9658(2) 0.5796(3) 0.1185(2) 0.0237(7) Uani 1 1 d . . .
H15 H 1.0240 0.5465 0.1106 0.028 Uiso 1 1 calc R . .
C16 C 0.9230(2) 0.5510(3) 0.2069(2) 0.0226(7) Uani 1 1 d . . .
C17 C 0.8369(2) 0.6021(3) 0.2149(2) 0.0215(7) Uani 1 1 d . . .
H17 H 0.8077 0.5868 0.2736 0.026 Uiso 1 1 calc R . .
C18 C 0.7923(2) 0.6759(3) 0.1381(2) 0.0219(7) Uani 1 1 d . . .
H18 H 0.7328 0.7064 0.1447 0.026 Uiso 1 1 calc R . .
C19 C 0.7892(3) 0.7791(3) -0.0327(3) 0.0347(8) Uani 1 1 d . . .
H19A H 0.7212 0.7718 -0.0377 0.052 Uiso 1 1 calc R . .
H19B H 0.8086 0.7572 -0.0983 0.052 Uiso 1 1 calc R . .
H19C H 0.8073 0.8571 -0.0171 0.052 Uiso 1 1 calc R . .
C20 C 0.9720(3) 0.4691(3) 0.2844(3) 0.0328(8) Uani 1 1 d . . .
H20 H 1.0065 0.4147 0.2460 0.039 Uiso 1 1 calc R . .
C21 C 1.0442(4) 0.5341(5) 0.3580(4) 0.0633(15) Uani 1 1 d . . .
H21A H 1.0864 0.5737 0.3185 0.095 Uiso 1 1 calc R . .
H21B H 1.0803 0.4818 0.4061 0.095 Uiso 1 1 calc R . .
H21C H 1.0124 0.5884 0.3967 0.095 Uiso 1 1 calc R . .
C22 C 0.9071(3) 0.4021(4) 0.3413(3) 0.0426(10) Uani 1 1 d . . .
H22A H 0.8743 0.4529 0.3826 0.064 Uiso 1 1 calc R . .
H22B H 0.9435 0.3478 0.3869 0.064 Uiso 1 1 calc R . .
H22C H 0.8614 0.3624 0.2915 0.064 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Os1 0.01598(6) 0.02249(7) 0.01226(5) -0.00242(5) 0.00438(4) -0.00359(5)
Cl1 0.0262(4) 0.0239(4) 0.0405(5) -0.0079(4) 0.0142(3) -0.0042(3)
Cl2 0.0185(3) 0.0305(4) 0.0150(3) -0.0004(3) 0.0027(3) 0.0000(3)
S1 0.0225(4) 0.0459(6) 0.0128(3) -0.0033(3) 0.0058(3) -0.0146(4)
O1 0.0352(13) 0.0324(14) 0.0125(10) 0.0021(10) 0.0075(9) 0.0082(11)
N1 0.0174(12) 0.0245(14) 0.0123(11) -0.0018(10) 0.0044(9) -0.0024(10)
N2 0.0202(12) 0.0300(15) 0.0132(12) 0.0014(11) 0.0043(10) -0.0051(11)
C1 0.0232(15) 0.0301(19) 0.0124(13) -0.0031(12) 0.0059(11) -0.0023(13)
C2 0.0226(15) 0.0278(18) 0.0152(14) -0.0005(13) 0.0095(12) -0.0026(13)
C3 0.0198(15) 0.0304(19) 0.0196(15) 0.0008(13) 0.0077(12) -0.0050(13)
C4 0.0178(14) 0.0332(19) 0.0149(14) 0.0003(13) 0.0031(11) -0.0046(13)
C5 0.0195(14) 0.0223(17) 0.0125(13) 0.0011(12) 0.0054(11) -0.0007(12)
C6 0.0214(14) 0.0235(17) 0.0138(14) -0.0007(12) 0.0041(11) -0.0037(12)
C7 0.0202(14) 0.0273(18) 0.0115(13) 0.0016(12) 0.0042(11) -0.0054(12)
C8 0.0254(16) 0.0253(18) 0.0187(15) 0.0041(13) 0.0023(12) 0.0010(13)
C9 0.0279(16) 0.0261(18) 0.0181(15) -0.0008(13) 0.0058(13) 0.0029(14)
C10 0.0241(15) 0.0248(16) 0.0130(13) -0.0011(13) 0.0044(11) -0.0021(13)
C11 0.0388(19) 0.033(2) 0.0198(16) 0.0074(14) 0.0108(14) 0.0137(16)
C12 0.0362(19) 0.033(2) 0.0215(16) 0.0020(14) 0.0146(14) 0.0081(16)
C13 0.0294(17) 0.0218(17) 0.0226(16) -0.0011(13) 0.0015(13) -0.0021(14)
C14 0.0213(15) 0.0246(17) 0.0201(15) -0.0044(13) 0.0063(12) -0.0092(13)
C15 0.0167(14) 0.0291(19) 0.0253(16) -0.0074(14) 0.0036(12) -0.0033(13)
C16 0.0237(15) 0.0264(18) 0.0161(14) -0.0023(13) -0.0025(12) -0.0035(13)
C17 0.0241(15) 0.0267(18) 0.0147(14) -0.0070(13) 0.0065(12) -0.0076(13)
C18 0.0191(15) 0.0239(18) 0.0225(15) -0.0065(13) 0.0032(12) -0.0004(13)
C19 0.040(2) 0.032(2) 0.0317(19) 0.0074(16) 0.0008(16) 0.0005(17)
C20 0.0314(18) 0.037(2) 0.0270(18) 0.0055(16) -0.0056(14) 0.0002(16)
C21 0.063(3) 0.068(4) 0.047(3) 0.013(3) -0.031(2) -0.013(3)
C22 0.053(3) 0.041(2) 0.032(2) 0.0154(18) -0.0010(18) 0.003(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N1 2.105(2) . ?
Os1 C18 2.177(3) . ?
Os1 C15 2.192(3) . ?
Os1 C14 2.194(3) . ?
Os1 C13 2.198(3) . ?
Os1 C17 2.205(3) . ?
Os1 C16 2.231(3) . ?
Os1 S1 2.3468(8) . ?
Os1 Cl1 2.3987(9) . ?
S1 C6 1.685(3) . ?
O1 C10 1.362(4) . ?
O1 H1 0.8400 . ?
N1 C1 1.341(4) . ?
N1 C5 1.357(4) . ?
N2 C6 1.311(4) . ?
N2 C7 1.435(4) . ?
N2 H2 0.8800 . ?
C1 C2 1.377(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(4) . ?
C7 C12 1.371(5) . ?
C7 C8 1.381(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.417(4) . ?
C13 C14 1.430(5) . ?
C13 C19 1.499(5) . ?
C14 C15 1.397(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.435(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 C20 1.509(5) . ?
C17 C18 1.418(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.512(5) . ?
C20 C21 1.525(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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
_geom_angle_publ_flag
N1 Os1 C18 95.45(11) . . ?
N1 Os1 C15 159.29(11) . . ?
C18 Os1 C15 80.04(12) . . ?
N1 Os1 C14 157.07(12) . . ?
C18 Os1 C14 67.83(12) . . ?
C15 Os1 C14 37.14(12) . . ?
N1 Os1 C13 119.64(11) . . ?
C18 Os1 C13 37.80(12) . . ?
C15 Os1 C13 68.11(13) . . ?
C14 Os1 C13 37.99(12) . . ?
N1 Os1 C17 97.27(10) . . ?
C18 Os1 C17 37.74(12) . . ?
C15 Os1 C17 66.79(12) . . ?
C14 Os1 C17 79.24(11) . . ?
C13 Os1 C17 67.97(12) . . ?
N1 Os1 C16 121.75(11) . . ?
C18 Os1 C16 68.18(12) . . ?
C15 Os1 C16 37.84(12) . . ?
C14 Os1 C16 67.96(12) . . ?
C13 Os1 C16 81.29(12) . . ?
C17 Os1 C16 36.95(12) . . ?
N1 Os1 S1 80.89(7) . . ?
C18 Os1 S1 118.03(9) . . ?
C15 Os1 S1 119.17(9) . . ?
C14 Os1 S1 93.01(8) . . ?
C13 Os1 S1 91.71(9) . . ?
C17 Os1 S1 155.70(9) . . ?
C16 Os1 S1 156.85(9) . . ?
N1 Os1 Cl1 82.41(8) . . ?
C18 Os1 Cl1 153.30(9) . . ?
C15 Os1 Cl1 92.58(9) . . ?
C14 Os1 Cl1 119.68(9) . . ?
C13 Os1 Cl1 157.64(9) . . ?
C17 Os1 Cl1 115.87(9) . . ?
C16 Os1 Cl1 90.23(9) . . ?
S1 Os1 Cl1 88.04(3) . . ?
C6 S1 Os1 102.07(10) . . ?
C10 O1 H1 109.5 . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Os1 119.7(2) . . ?
C5 N1 Os1 122.34(19) . . ?
C6 N2 C7 125.5(3) . . ?
C6 N2 H2 117.3 . . ?
C7 N2 H2 117.3 . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 122.4(3) . . ?
N2 C6 C5 119.0(3) . . ?
N2 C6 S1 122.3(2) . . ?
C5 C6 S1 118.7(2) . . ?
C12 C7 C8 120.4(3) . . ?
C12 C7 N2 118.7(3) . . ?
C8 C7 N2 120.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O1 C10 C11 122.8(3) . . ?
O1 C10 C9 117.1(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 C19 121.9(3) . . ?
C14 C13 C19 120.1(3) . . ?
C18 C13 Os1 70.28(19) . . ?
C14 C13 Os1 70.83(19) . . ?
C19 C13 Os1 127.3(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 Os1 71.38(18) . . ?
C13 C14 Os1 71.17(18) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
Os1 C14 H14 130.6 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 Os1 71.49(18) . . ?
C16 C15 Os1 72.52(17) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
Os1 C15 H15 129.4 . . ?
C17 C16 C15 116.9(3) . . ?
C17 C16 C20 124.3(3) . . ?
C15 C16 C20 118.8(3) . . ?
C17 C16 Os1 70.55(17) . . ?
C15 C16 Os1 69.64(17) . . ?
C20 C16 Os1 130.4(2) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 Os1 72.50(17) . . ?
C18 C17 Os1 70.04(17) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
Os1 C17 H17 131.6 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 Os1 72.22(18) . . ?
C13 C18 Os1 71.92(19) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
Os1 C18 H18 128.3 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 114.2(3) . . ?
C16 C20 C21 107.8(3) . . ?
C22 C20 C21 112.0(4) . . ?
C16 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Os1 S1 C6 0.62(14) . . . . ?
C18 Os1 S1 C6 -90.73(15) . . . . ?
C15 Os1 S1 C6 175.10(16) . . . . ?
C14 Os1 S1 C6 -157.14(15) . . . . ?
C13 Os1 S1 C6 -119.13(15) . . . . ?
C17 Os1 S1 C6 -86.9(2) . . . . ?
C16 Os1 S1 C6 169.2(3) . . . . ?
Cl1 Os1 S1 C6 83.24(12) . . . . ?
C18 Os1 N1 C1 -65.5(3) . . . . ?
C15 Os1 N1 C1 10.7(5) . . . . ?
C14 Os1 N1 C1 -107.1(3) . . . . ?
C13 Os1 N1 C1 -96.3(3) . . . . ?
C17 Os1 N1 C1 -27.6(3) . . . . ?
C16 Os1 N1 C1 2.2(3) . . . . ?
S1 Os1 N1 C1 176.9(3) . . . . ?
Cl1 Os1 N1 C1 87.7(2) . . . . ?
C18 Os1 N1 C5 119.1(3) . . . . ?
C15 Os1 N1 C5 -164.7(3) . . . . ?
C14 Os1 N1 C5 77.5(4) . . . . ?
C13 Os1 N1 C5 88.3(3) . . . . ?
C17 Os1 N1 C5 157.1(3) . . . . ?
C16 Os1 N1 C5 -173.2(2) . . . . ?
S1 Os1 N1 C5 1.5(2) . . . . ?
Cl1 Os1 N1 C5 -87.7(2) . . . . ?
C5 N1 C1 C2 -1.9(5) . . . . ?
Os1 N1 C1 C2 -177.5(3) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C1 N1 C5 C4 1.6(5) . . . . ?
Os1 N1 C5 C4 177.1(2) . . . . ?
C1 N1 C5 C6 -179.0(3) . . . . ?
Os1 N1 C5 C6 -3.6(4) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C7 N2 C6 C5 -178.4(3) . . . . ?
C7 N2 C6 S1 1.9(5) . . . . ?
N1 C5 C6 N2 -175.6(3) . . . . ?
C4 C5 C6 N2 3.8(5) . . . . ?
N1 C5 C6 S1 4.1(4) . . . . ?
C4 C5 C6 S1 -176.6(3) . . . . ?
Os1 S1 C6 N2 177.0(3) . . . . ?
Os1 S1 C6 C5 -2.6(3) . . . . ?
C6 N2 C7 C12 -110.7(4) . . . . ?
C6 N2 C7 C8 74.8(4) . . . . ?
C12 C7 C8 C9 -2.0(5) . . . . ?
N2 C7 C8 C9 172.3(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 O1 -177.6(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
O1 C10 C11 C12 177.4(3) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C8 C7 C12 C11 1.8(5) . . . . ?
N2 C7 C12 C11 -172.6(3) . . . . ?
C10 C11 C12 C7 0.2(6) . . . . ?
N1 Os1 C13 C18 56.3(2) . . . . ?
C15 Os1 C13 C18 -102.3(2) . . . . ?
C14 Os1 C13 C18 -130.5(3) . . . . ?
C17 Os1 C13 C18 -29.53(18) . . . . ?
C16 Os1 C13 C18 -65.42(19) . . . . ?
S1 Os1 C13 C18 136.76(18) . . . . ?
Cl1 Os1 C13 C18 -134.2(2) . . . . ?
N1 Os1 C13 C14 -173.18(16) . . . . ?
C18 Os1 C13 C14 130.5(3) . . . . ?
C15 Os1 C13 C14 28.20(18) . . . . ?
C17 Os1 C13 C14 101.0(2) . . . . ?
C16 Os1 C13 C14 65.13(19) . . . . ?
S1 Os1 C13 C14 -92.70(17) . . . . ?
Cl1 Os1 C13 C14 -3.7(3) . . . . ?
N1 Os1 C13 C19 -59.4(3) . . . . ?
C18 Os1 C13 C19 -115.7(4) . . . . ?
C15 Os1 C13 C19 142.0(3) . . . . ?
C14 Os1 C13 C19 113.8(4) . . . . ?
C17 Os1 C13 C19 -145.2(3) . . . . ?
C16 Os1 C13 C19 178.9(3) . . . . ?
S1 Os1 C13 C19 21.1(3) . . . . ?
Cl1 Os1 C13 C19 110.1(3) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C19 C13 C14 C15 -176.0(3) . . . . ?
Os1 C13 C14 C15 -53.3(3) . . . . ?
C18 C13 C14 Os1 54.0(3) . . . . ?
C19 C13 C14 Os1 -122.7(3) . . . . ?
N1 Os1 C14 C15 148.8(2) . . . . ?
C18 Os1 C14 C15 103.2(2) . . . . ?
C13 Os1 C14 C15 133.4(3) . . . . ?
C17 Os1 C14 C15 65.6(2) . . . . ?
C16 Os1 C14 C15 28.77(19) . . . . ?
S1 Os1 C14 C15 -137.65(18) . . . . ?
Cl1 Os1 C14 C15 -48.2(2) . . . . ?
N1 Os1 C14 C13 15.4(4) . . . . ?
C18 Os1 C14 C13 -30.20(18) . . . . ?
C15 Os1 C14 C13 -133.4(3) . . . . ?
C17 Os1 C14 C13 -67.85(19) . . . . ?
C16 Os1 C14 C13 -104.7(2) . . . . ?
S1 Os1 C14 C13 88.93(17) . . . . ?
Cl1 Os1 C14 C13 178.39(15) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
Os1 C14 C15 C16 -54.6(3) . . . . ?
C13 C14 C15 Os1 53.2(3) . . . . ?
N1 Os1 C15 C14 -145.2(3) . . . . ?
C18 Os1 C15 C14 -66.2(2) . . . . ?
C13 Os1 C15 C14 -28.81(18) . . . . ?
C17 Os1 C15 C14 -103.3(2) . . . . ?
C16 Os1 C15 C14 -133.4(3) . . . . ?
S1 Os1 C15 C14 50.4(2) . . . . ?
Cl1 Os1 C15 C14 139.59(18) . . . . ?
N1 Os1 C15 C16 -11.8(4) . . . . ?
C18 Os1 C15 C16 67.1(2) . . . . ?
C14 Os1 C15 C16 133.4(3) . . . . ?
C13 Os1 C15 C16 104.5(2) . . . . ?
C17 Os1 C15 C16 30.07(19) . . . . ?
S1 Os1 C15 C16 -176.25(16) . . . . ?
Cl1 Os1 C15 C16 -87.06(19) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
Os1 C15 C16 C17 -54.1(3) . . . . ?
C14 C15 C16 C20 180.0(3) . . . . ?
Os1 C15 C16 C20 125.8(3) . . . . ?
C14 C15 C16 Os1 54.1(3) . . . . ?
N1 Os1 C16 C17 -54.9(2) . . . . ?
C18 Os1 C16 C17 27.78(19) . . . . ?
C15 Os1 C16 C17 130.0(3) . . . . ?
C14 Os1 C16 C17 101.7(2) . . . . ?
C13 Os1 C16 C17 64.7(2) . . . . ?
S1 Os1 C16 C17 138.3(2) . . . . ?
Cl1 Os1 C16 C17 -136.10(18) . . . . ?
N1 Os1 C16 C15 175.11(18) . . . . ?
C18 Os1 C16 C15 -102.2(2) . . . . ?
C14 Os1 C16 C15 -28.27(19) . . . . ?
C13 Os1 C16 C15 -65.3(2) . . . . ?
C17 Os1 C16 C15 -130.0(3) . . . . ?
S1 Os1 C16 C15 8.3(4) . . . . ?
Cl1 Os1 C16 C15 93.90(19) . . . . ?
N1 Os1 C16 C20 64.1(3) . . . . ?
C18 Os1 C16 C20 146.8(3) . . . . ?
C15 Os1 C16 C20 -111.0(4) . . . . ?
C14 Os1 C16 C20 -139.3(3) . . . . ?
C13 Os1 C16 C20 -176.3(3) . . . . ?
C17 Os1 C16 C20 119.0(4) . . . . ?
S1 Os1 C16 C20 -102.6(3) . . . . ?
Cl1 Os1 C16 C20 -17.1(3) . . . . ?
C15 C16 C17 C18 2.0(5) . . . . ?
C20 C16 C17 C18 -177.9(3) . . . . ?
Os1 C16 C17 C18 -51.7(3) . . . . ?
C15 C16 C17 Os1 53.6(3) . . . . ?
C20 C16 C17 Os1 -126.3(3) . . . . ?
N1 Os1 C17 C16 135.47(19) . . . . ?
C18 Os1 C17 C16 -135.0(3) . . . . ?
C15 Os1 C17 C16 -30.76(19) . . . . ?
C14 Os1 C17 C16 -67.5(2) . . . . ?
C13 Os1 C17 C16 -105.4(2) . . . . ?
S1 Os1 C17 C16 -140.58(19) . . . . ?
Cl1 Os1 C17 C16 50.4(2) . . . . ?
N1 Os1 C17 C18 -89.51(19) . . . . ?
C15 Os1 C17 C18 104.3(2) . . . . ?
C14 Os1 C17 C18 67.53(19) . . . . ?
C13 Os1 C17 C18 29.58(18) . . . . ?
C16 Os1 C17 C18 135.0(3) . . . . ?
S1 Os1 C17 C18 -5.6(3) . . . . ?
Cl1 Os1 C17 C18 -174.57(15) . . . . ?
C16 C17 C18 C13 -2.7(5) . . . . ?
Os1 C17 C18 C13 -55.4(3) . . . . ?
C16 C17 C18 Os1 52.7(3) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C19 C13 C18 C17 177.9(3) . . . . ?
Os1 C13 C18 C17 55.6(3) . . . . ?
C14 C13 C18 Os1 -54.3(3) . . . . ?
C19 C13 C18 Os1 122.3(3) . . . . ?
N1 Os1 C18 C17 94.85(18) . . . . ?
C15 Os1 C18 C17 -64.74(19) . . . . ?
C14 Os1 C18 C17 -101.4(2) . . . . ?
C13 Os1 C18 C17 -131.7(3) . . . . ?
C16 Os1 C18 C17 -27.24(18) . . . . ?
S1 Os1 C18 C17 177.41(15) . . . . ?
Cl1 Os1 C18 C17 10.9(3) . . . . ?
N1 Os1 C18 C13 -133.43(19) . . . . ?
C15 Os1 C18 C13 67.0(2) . . . . ?
C14 Os1 C18 C13 30.34(19) . . . . ?
C17 Os1 C18 C13 131.7(3) . . . . ?
C16 Os1 C18 C13 104.5(2) . . . . ?
S1 Os1 C18 C13 -50.9(2) . . . . ?
Cl1 Os1 C18 C13 142.65(18) . . . . ?
C17 C16 C20 C22 28.5(5) . . . . ?
C15 C16 C20 C22 -151.4(3) . . . . ?
Os1 C16 C20 C22 -64.5(4) . . . . ?
C17 C16 C20 C21 -96.7(4) . . . . ?
C15 C16 C20 C21 83.4(4) . . . . ?
Os1 C16 C20 C21 170.3(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.20
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.703
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.139


data_elji079
_database_code_depnum_ccdc_archive 'CCDC 902335'
#TrackingRef 'ELJI079.CIF'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[Chlorido(hapto^6^-p-cymene)(N-{4-fluorophenyl}-2-pyridinecarbothioamide)ruthenium(II)]
chloride
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Cl F N2 Ru S, C3 H6 O, Cl'
_chemical_formula_sum            'C25 H29 Cl2 F N2 O Ru S'
_chemical_formula_weight         596.53
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'
F F 0.0171 0.0103 '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'
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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   14.0346(9)
_cell_length_b                   8.6278(5)
_cell_length_c                   22.7026(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.353(3)
_cell_angle_gamma                90.00
_cell_volume                     2749.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6229
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.77
_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44521
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         30.18
_reflns_number_total             7964
_reflns_number_gt                4782
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7964
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.852348(19) 0.19217(3) 0.148614(11) 0.02711(10) Uani 1 1 d . . .
Cl1 Cl 0.69763(7) 0.07907(10) 0.15852(4) 0.0411(2) Uani 1 1 d . . .
Cl2 Cl 0.87227(6) 0.40798(11) 0.94604(4) 0.0400(2) Uani 1 1 d . . .
S1 S 0.91848(7) -0.01602(10) 0.20087(4) 0.0359(2) Uani 1 1 d . . .
N1 N 0.86540(19) 0.0346(3) 0.07894(11) 0.0288(6) Uani 1 1 d . . .
N2 N 1.0141(2) -0.2440(3) 0.15050(12) 0.0305(6) Uani 1 1 d . . .
H200 H 1.0296 -0.2952 0.1184 0.037 Uiso 1 1 calc R . .
F1 F 1.1957(2) -0.4441(4) 0.35152(11) 0.0835(9) Uani 1 1 d . . .
C1 C 0.8234(3) 0.0633(4) 0.02681(15) 0.0397(9) Uani 1 1 d . . .
H1 H 0.7949 0.1620 0.0207 0.048 Uiso 1 1 calc R . .
C2 C 0.8196(3) -0.0422(4) -0.01771(16) 0.0445(10) Uani 1 1 d . . .
H2 H 0.7893 -0.0169 -0.0540 0.053 Uiso 1 1 calc R . .
C3 C 0.8602(3) -0.1864(4) -0.00960(16) 0.0379(9) Uani 1 1 d . . .
H3 H 0.8567 -0.2632 -0.0395 0.045 Uiso 1 1 calc R . .
C4 C 0.9062(2) -0.2158(4) 0.04314(15) 0.0324(8) Uani 1 1 d . . .
H4 H 0.9362 -0.3131 0.0497 0.039 Uiso 1 1 calc R . .
C5 C 0.9086(2) -0.1045(4) 0.08591(14) 0.0262(7) Uani 1 1 d . . .
C6 C 0.9512(2) -0.1321(4) 0.14470(14) 0.0266(7) Uani 1 1 d . . .
C7 C 1.0593(2) -0.2900(4) 0.20402(15) 0.0313(8) Uani 1 1 d . . .
C8 C 1.0078(3) -0.3256(4) 0.25349(16) 0.0347(8) Uani 1 1 d . . .
H8 H 0.9405 -0.3139 0.2531 0.042 Uiso 1 1 calc R . .
C9 C 1.0531(3) -0.3782(5) 0.30346(17) 0.0454(10) Uani 1 1 d . . .
H9 H 1.0182 -0.4039 0.3378 0.054 Uiso 1 1 calc R . .
C10 C 1.1503(3) -0.3923(5) 0.30195(19) 0.0526(11) Uani 1 1 d . . .
C11 C 1.2030(3) -0.3601(6) 0.25359(19) 0.0551(11) Uani 1 1 d . . .
H11 H 1.2701 -0.3741 0.2540 0.066 Uiso 1 1 calc R . .
C12 C 1.1569(3) -0.3064(5) 0.20386(17) 0.0430(9) Uani 1 1 d . . .
H12 H 1.1922 -0.2809 0.1697 0.052 Uiso 1 1 calc R . .
C13 C 0.9796(2) 0.3346(4) 0.16435(16) 0.0349(8) Uani 1 1 d . . .
C14 C 0.9160(3) 0.3527(4) 0.21136(16) 0.0371(9) Uani 1 1 d . . .
H14 H 0.9385 0.3358 0.2504 0.045 Uiso 1 1 calc R . .
C15 C 0.8219(3) 0.3943(4) 0.20284(15) 0.0340(8) Uani 1 1 d . . .
H15 H 0.7803 0.4002 0.2356 0.041 Uiso 1 1 calc R . .
C16 C 0.7868(2) 0.4284(3) 0.14517(15) 0.0297(7) Uani 1 1 d . . .
C17 C 0.8481(2) 0.4112(4) 0.09836(15) 0.0305(8) Uani 1 1 d . . .
H17 H 0.8262 0.4320 0.0595 0.037 Uiso 1 1 calc R . .
C18 C 0.9440(2) 0.3623(4) 0.10777(15) 0.0326(8) Uani 1 1 d . . .
H18 H 0.9845 0.3484 0.0748 0.039 Uiso 1 1 calc R . .
C19 C 1.0804(3) 0.2847(5) 0.1747(2) 0.0533(11) Uani 1 1 d . . .
H19A H 1.1219 0.3760 0.1755 0.080 Uiso 1 1 calc R . .
H19B H 1.1003 0.2152 0.1429 0.080 Uiso 1 1 calc R . .
H19C H 1.0850 0.2301 0.2125 0.080 Uiso 1 1 calc R . .
C20 C 0.6843(3) 0.4802(4) 0.13755(17) 0.0401(9) Uani 1 1 d . . .
H20 H 0.6449 0.4234 0.1671 0.048 Uiso 1 1 calc R . .
C21 C 0.6804(3) 0.6513(5) 0.1526(2) 0.0615(13) Uani 1 1 d . . .
H21A H 0.7060 0.6676 0.1924 0.092 Uiso 1 1 calc R . .
H21B H 0.6142 0.6872 0.1508 0.092 Uiso 1 1 calc R . .
H21C H 0.7186 0.7098 0.1242 0.092 Uiso 1 1 calc R . .
C22 C 0.6439(3) 0.4466(5) 0.07766(19) 0.0553(11) Uani 1 1 d . . .
H22A H 0.6466 0.3348 0.0702 0.083 Uiso 1 1 calc R . .
H22B H 0.6811 0.5015 0.0478 0.083 Uiso 1 1 calc R . .
H22C H 0.5774 0.4814 0.0759 0.083 Uiso 1 1 calc R . .
O1 O 0.0777(4) 0.2081(7) 0.3233(2) 0.1240(18) Uani 1 1 d . . .
C23 C 0.1049(4) 0.1416(8) 0.3675(3) 0.0761(15) Uani 1 1 d . . .
C24 C 0.1076(5) 0.2220(8) 0.4231(3) 0.112(2) Uani 1 1 d . . .
H24A H 0.1735 0.2270 0.4375 0.168 Uiso 1 1 calc R . .
H24B H 0.0684 0.1663 0.4517 0.168 Uiso 1 1 calc R . .
H24C H 0.0827 0.3273 0.4179 0.168 Uiso 1 1 calc R . .
C25 C 0.1344(5) -0.0184(8) 0.3687(4) 0.129(3) Uani 1 1 d . . .
H25A H 0.0781 -0.0855 0.3686 0.194 Uiso 1 1 calc R . .
H25B H 0.1722 -0.0378 0.4044 0.194 Uiso 1 1 calc R . .
H25C H 0.1732 -0.0406 0.3339 0.194 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.03590(17) 0.02663(15) 0.01884(14) -0.00146(11) 0.00333(11) 0.00181(11)
Cl1 0.0441(5) 0.0371(5) 0.0422(5) 0.0025(4) 0.0085(4) -0.0058(4)
Cl2 0.0445(5) 0.0467(5) 0.0289(5) -0.0006(4) 0.0074(4) 0.0067(4)
S1 0.0537(6) 0.0343(5) 0.0197(4) -0.0011(4) 0.0005(4) 0.0105(4)
N1 0.0370(16) 0.0306(15) 0.0188(14) -0.0018(12) 0.0015(12) 0.0041(12)
N2 0.0357(16) 0.0350(14) 0.0208(14) -0.0041(12) -0.0005(12) 0.0065(13)
F1 0.0759(18) 0.121(2) 0.0532(17) 0.0225(17) -0.0353(15) 0.0036(17)
C1 0.054(2) 0.037(2) 0.0280(19) 0.0005(16) -0.0049(18) 0.0125(17)
C2 0.058(3) 0.047(2) 0.028(2) -0.0074(18) -0.0128(19) 0.0122(19)
C3 0.047(2) 0.039(2) 0.0283(19) -0.0128(16) -0.0026(17) 0.0039(17)
C4 0.0361(19) 0.0307(18) 0.0306(19) -0.0067(15) 0.0002(16) 0.0078(14)
C5 0.0287(17) 0.0297(17) 0.0204(16) -0.0020(14) 0.0004(14) 0.0010(14)
C6 0.0293(17) 0.0279(16) 0.0227(17) -0.0004(14) 0.0032(14) -0.0019(14)
C7 0.0346(19) 0.0331(19) 0.0261(18) -0.0009(15) -0.0068(15) 0.0002(14)
C8 0.038(2) 0.0347(19) 0.032(2) 0.0024(16) -0.0028(16) 0.0004(15)
C9 0.053(3) 0.051(2) 0.032(2) 0.0046(19) -0.0041(19) -0.0045(19)
C10 0.059(3) 0.060(3) 0.038(2) 0.005(2) -0.021(2) 0.002(2)
C11 0.035(2) 0.084(3) 0.046(3) 0.004(2) -0.014(2) 0.001(2)
C12 0.036(2) 0.061(3) 0.032(2) -0.0008(19) -0.0048(17) 0.0029(18)
C13 0.036(2) 0.0341(19) 0.035(2) 0.0025(16) -0.0005(17) -0.0034(15)
C14 0.049(2) 0.0377(19) 0.0248(19) -0.0064(16) -0.0093(17) -0.0078(16)
C15 0.045(2) 0.0314(18) 0.0258(18) -0.0082(15) 0.0071(16) -0.0007(16)
C16 0.0391(19) 0.0202(15) 0.0300(19) -0.0033(14) 0.0038(16) -0.0013(14)
C17 0.040(2) 0.0252(17) 0.0269(18) -0.0008(14) 0.0050(15) 0.0004(14)
C18 0.0332(19) 0.0325(17) 0.032(2) 0.0034(15) 0.0095(16) -0.0005(15)
C19 0.040(2) 0.063(3) 0.057(3) 0.005(2) -0.006(2) 0.000(2)
C20 0.038(2) 0.041(2) 0.041(2) -0.0074(18) 0.0080(18) 0.0044(16)
C21 0.058(3) 0.041(2) 0.085(4) -0.014(2) 0.009(3) 0.016(2)
C22 0.043(2) 0.068(3) 0.054(3) -0.010(2) -0.008(2) 0.015(2)
O1 0.108(4) 0.186(5) 0.078(3) 0.024(3) -0.022(3) 0.000(3)
C23 0.059(3) 0.107(5) 0.063(4) 0.001(3) -0.004(3) -0.024(3)
C24 0.139(6) 0.124(6) 0.074(4) 0.004(4) -0.017(4) -0.034(5)
C25 0.090(5) 0.084(5) 0.214(9) -0.014(5) 0.021(5) -0.013(4)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.095(3) . ?
Ru1 C18 2.164(3) . ?
Ru1 C14 2.175(3) . ?
Ru1 C15 2.179(3) . ?
Ru1 C13 2.195(3) . ?
Ru1 C17 2.208(3) . ?
Ru1 C16 2.238(3) . ?
Ru1 S1 2.3414(9) . ?
Ru1 Cl1 2.3924(9) . ?
S1 C6 1.688(3) . ?
N1 C1 1.342(4) . ?
N1 C5 1.353(4) . ?
N2 C6 1.314(4) . ?
N2 C7 1.424(4) . ?
N2 H200 0.8800 . ?
F1 C10 1.365(4) . ?
C1 C2 1.361(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(4) . ?
C7 C8 1.374(5) . ?
C7 C12 1.376(5) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(6) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(5) . ?
C13 C14 1.405(5) . ?
C13 C19 1.496(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.427(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 C20 1.515(5) . ?
C17 C18 1.424(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.498(5) . ?
C20 C21 1.516(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 C23 1.216(6) . ?
C23 C24 1.441(8) . ?
C23 C25 1.441(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
_geom_angle_publ_flag
N1 Ru1 C18 93.54(12) . . ?
N1 Ru1 C14 150.53(13) . . ?
C18 Ru1 C14 66.79(13) . . ?
N1 Ru1 C15 164.73(12) . . ?
C18 Ru1 C15 79.53(13) . . ?
C14 Ru1 C15 36.98(13) . . ?
N1 Ru1 C13 114.29(12) . . ?
C18 Ru1 C13 37.36(13) . . ?
C14 Ru1 C13 37.49(13) . . ?
C15 Ru1 C13 67.81(13) . . ?
N1 Ru1 C17 99.64(11) . . ?
C18 Ru1 C17 38.01(12) . . ?
C14 Ru1 C17 78.63(13) . . ?
C15 Ru1 C17 66.56(13) . . ?
C13 Ru1 C17 67.94(13) . . ?
N1 Ru1 C16 127.07(11) . . ?
C18 Ru1 C16 67.20(12) . . ?
C14 Ru1 C16 67.04(13) . . ?
C15 Ru1 C16 37.67(12) . . ?
C13 Ru1 C16 80.21(12) . . ?
C17 Ru1 C16 36.17(12) . . ?
N1 Ru1 S1 81.28(8) . . ?
C18 Ru1 S1 120.19(9) . . ?
C14 Ru1 S1 89.82(10) . . ?
C15 Ru1 S1 113.97(10) . . ?
C13 Ru1 S1 91.56(9) . . ?
C17 Ru1 S1 158.07(9) . . ?
C16 Ru1 S1 151.43(9) . . ?
N1 Ru1 Cl1 83.68(8) . . ?
C18 Ru1 Cl1 149.20(9) . . ?
C14 Ru1 Cl1 124.58(10) . . ?
C15 Ru1 Cl1 95.28(10) . . ?
C13 Ru1 Cl1 161.98(10) . . ?
C17 Ru1 Cl1 112.10(9) . . ?
C16 Ru1 Cl1 90.08(9) . . ?
S1 Ru1 Cl1 89.81(3) . . ?
C6 S1 Ru1 100.44(12) . . ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Ru1 120.4(2) . . ?
C5 N1 Ru1 121.9(2) . . ?
C6 N2 C7 125.9(3) . . ?
C6 N2 H200 117.1 . . ?
C7 N2 H200 117.1 . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 122.4(3) . . ?
N2 C6 C5 118.5(3) . . ?
N2 C6 S1 123.1(3) . . ?
C5 C6 S1 118.4(2) . . ?
C8 C7 C12 120.5(3) . . ?
C8 C7 N2 121.7(3) . . ?
C12 C7 N2 117.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C11 C10 F1 118.7(4) . . ?
C11 C10 C9 123.4(4) . . ?
F1 C10 C9 117.9(4) . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C7 C12 C11 119.6(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 117.0(3) . . ?
C18 C13 C19 121.8(3) . . ?
C14 C13 C19 121.2(3) . . ?
C18 C13 Ru1 70.11(19) . . ?
C14 C13 Ru1 70.5(2) . . ?
C19 C13 Ru1 129.2(3) . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 Ru1 71.66(19) . . ?
C13 C14 Ru1 72.1(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
Ru1 C14 H14 130.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 Ru1 71.4(2) . . ?
C16 C15 Ru1 73.41(18) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
Ru1 C15 H15 127.5 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 C20 122.7(3) . . ?
C15 C16 C20 119.2(3) . . ?
C17 C16 Ru1 70.74(19) . . ?
C15 C16 Ru1 68.92(18) . . ?
C20 C16 Ru1 131.5(2) . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 Ru1 73.10(19) . . ?
C18 C17 Ru1 69.34(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
Ru1 C17 H17 130.5 . . ?
C13 C18 C17 121.4(3) . . ?
C13 C18 Ru1 72.5(2) . . ?
C17 C18 Ru1 72.65(19) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
Ru1 C18 H18 127.7 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C16 113.6(3) . . ?
C22 C20 C21 112.3(4) . . ?
C16 C20 C21 107.3(3) . . ?
C22 C20 H20 107.8 . . ?
C16 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 120.2(6) . . ?
O1 C23 C25 123.8(7) . . ?
C24 C23 C25 116.0(7) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 S1 C6 11.09(14) . . . . ?
C18 Ru1 S1 C6 -77.95(16) . . . . ?
C14 Ru1 S1 C6 -140.71(15) . . . . ?
C15 Ru1 S1 C6 -169.58(15) . . . . ?
C13 Ru1 S1 C6 -103.25(15) . . . . ?
C17 Ru1 S1 C6 -83.1(3) . . . . ?
C16 Ru1 S1 C6 -175.5(2) . . . . ?
Cl1 Ru1 S1 C6 94.72(12) . . . . ?
C18 Ru1 N1 C1 -71.3(3) . . . . ?
C14 Ru1 N1 C1 -117.5(3) . . . . ?
C15 Ru1 N1 C1 -9.0(6) . . . . ?
C13 Ru1 N1 C1 -103.6(3) . . . . ?
C17 Ru1 N1 C1 -33.6(3) . . . . ?
C16 Ru1 N1 C1 -7.4(3) . . . . ?
S1 Ru1 N1 C1 168.6(3) . . . . ?
Cl1 Ru1 N1 C1 77.9(3) . . . . ?
C18 Ru1 N1 C5 114.6(3) . . . . ?
C14 Ru1 N1 C5 68.4(4) . . . . ?
C15 Ru1 N1 C5 176.9(4) . . . . ?
C13 Ru1 N1 C5 82.3(3) . . . . ?
C17 Ru1 N1 C5 152.3(2) . . . . ?
C16 Ru1 N1 C5 178.5(2) . . . . ?
S1 Ru1 N1 C5 -5.5(2) . . . . ?
Cl1 Ru1 N1 C5 -96.2(2) . . . . ?
C5 N1 C1 C2 2.4(5) . . . . ?
Ru1 N1 C1 C2 -171.9(3) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C1 N1 C5 C4 -3.2(5) . . . . ?
Ru1 N1 C5 C4 171.1(2) . . . . ?
C1 N1 C5 C6 -178.2(3) . . . . ?
Ru1 N1 C5 C6 -3.9(4) . . . . ?
C3 C4 C5 N1 1.3(5) . . . . ?
C3 C4 C5 C6 176.0(3) . . . . ?
C7 N2 C6 C5 -177.6(3) . . . . ?
C7 N2 C6 S1 3.7(5) . . . . ?
N1 C5 C6 N2 -162.9(3) . . . . ?
C4 C5 C6 N2 22.1(5) . . . . ?
N1 C5 C6 S1 15.9(4) . . . . ?
C4 C5 C6 S1 -159.2(3) . . . . ?
Ru1 S1 C6 N2 161.1(3) . . . . ?
Ru1 S1 C6 C5 -17.6(3) . . . . ?
C6 N2 C7 C8 52.7(5) . . . . ?
C6 N2 C7 C12 -131.0(4) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
N2 C7 C8 C9 176.2(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 F1 179.8(4) . . . . ?
F1 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C11 C12 1.8(7) . . . . ?
C8 C7 C12 C11 0.4(6) . . . . ?
N2 C7 C12 C11 -175.9(4) . . . . ?
C10 C11 C12 C7 -1.3(7) . . . . ?
N1 Ru1 C13 C18 61.4(2) . . . . ?
C14 Ru1 C13 C18 -129.8(3) . . . . ?
C15 Ru1 C13 C18 -102.2(2) . . . . ?
C17 Ru1 C13 C18 -29.5(2) . . . . ?
C16 Ru1 C13 C18 -65.0(2) . . . . ?
S1 Ru1 C13 C18 142.50(19) . . . . ?
Cl1 Ru1 C13 C18 -123.3(3) . . . . ?
N1 Ru1 C13 C14 -168.8(2) . . . . ?
C18 Ru1 C13 C14 129.8(3) . . . . ?
C15 Ru1 C13 C14 27.7(2) . . . . ?
C17 Ru1 C13 C14 100.3(2) . . . . ?
C16 Ru1 C13 C14 64.8(2) . . . . ?
S1 Ru1 C13 C14 -87.7(2) . . . . ?
Cl1 Ru1 C13 C14 6.5(4) . . . . ?
N1 Ru1 C13 C19 -54.0(4) . . . . ?
C18 Ru1 C13 C19 -115.4(4) . . . . ?
C14 Ru1 C13 C19 114.8(4) . . . . ?
C15 Ru1 C13 C19 142.5(4) . . . . ?
C17 Ru1 C13 C19 -144.9(4) . . . . ?
C16 Ru1 C13 C19 179.6(4) . . . . ?
S1 Ru1 C13 C19 27.1(4) . . . . ?
Cl1 Ru1 C13 C19 121.3(4) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C19 C13 C14 C15 -178.1(3) . . . . ?
Ru1 C13 C14 C15 -53.4(3) . . . . ?
C18 C13 C14 Ru1 54.1(3) . . . . ?
C19 C13 C14 Ru1 -124.7(3) . . . . ?
N1 Ru1 C14 C15 155.5(2) . . . . ?
C18 Ru1 C14 C15 103.9(2) . . . . ?
C13 Ru1 C14 C15 134.4(3) . . . . ?
C17 Ru1 C14 C15 65.9(2) . . . . ?
C16 Ru1 C14 C15 30.0(2) . . . . ?
S1 Ru1 C14 C15 -132.8(2) . . . . ?
Cl1 Ru1 C14 C15 -43.2(2) . . . . ?
N1 Ru1 C14 C13 21.1(4) . . . . ?
C18 Ru1 C14 C13 -30.5(2) . . . . ?
C15 Ru1 C14 C13 -134.4(3) . . . . ?
C17 Ru1 C14 C13 -68.4(2) . . . . ?
C16 Ru1 C14 C13 -104.4(2) . . . . ?
S1 Ru1 C14 C13 92.8(2) . . . . ?
Cl1 Ru1 C14 C13 -177.56(16) . . . . ?
C13 C14 C15 C16 -3.2(5) . . . . ?
Ru1 C14 C15 C16 -56.8(3) . . . . ?
C13 C14 C15 Ru1 53.6(3) . . . . ?
N1 Ru1 C15 C14 -129.1(4) . . . . ?
C18 Ru1 C15 C14 -65.1(2) . . . . ?
C13 Ru1 C15 C14 -28.0(2) . . . . ?
C17 Ru1 C15 C14 -102.6(2) . . . . ?
C16 Ru1 C15 C14 -131.2(3) . . . . ?
S1 Ru1 C15 C14 53.4(2) . . . . ?
Cl1 Ru1 C15 C14 145.5(2) . . . . ?
N1 Ru1 C15 C16 2.1(6) . . . . ?
C18 Ru1 C15 C16 66.1(2) . . . . ?
C14 Ru1 C15 C16 131.2(3) . . . . ?
C13 Ru1 C15 C16 103.2(2) . . . . ?
C17 Ru1 C15 C16 28.56(19) . . . . ?
S1 Ru1 C15 C16 -175.40(16) . . . . ?
Cl1 Ru1 C15 C16 -83.26(19) . . . . ?
C14 C15 C16 C17 3.1(5) . . . . ?
Ru1 C15 C16 C17 -52.7(3) . . . . ?
C14 C15 C16 C20 -177.5(3) . . . . ?
Ru1 C15 C16 C20 126.8(3) . . . . ?
C14 C15 C16 Ru1 55.8(3) . . . . ?
N1 Ru1 C16 C17 -47.3(2) . . . . ?
C18 Ru1 C16 C17 29.2(2) . . . . ?
C14 Ru1 C16 C17 102.5(2) . . . . ?
C15 Ru1 C16 C17 132.0(3) . . . . ?
C13 Ru1 C16 C17 65.8(2) . . . . ?
S1 Ru1 C16 C17 140.79(19) . . . . ?
Cl1 Ru1 C16 C17 -129.46(19) . . . . ?
N1 Ru1 C16 C15 -179.31(18) . . . . ?
C18 Ru1 C16 C15 -102.8(2) . . . . ?
C14 Ru1 C16 C15 -29.4(2) . . . . ?
C13 Ru1 C16 C15 -66.2(2) . . . . ?
C17 Ru1 C16 C15 -132.0(3) . . . . ?
S1 Ru1 C16 C15 8.8(3) . . . . ?
Cl1 Ru1 C16 C15 98.56(19) . . . . ?
N1 Ru1 C16 C20 69.7(4) . . . . ?
C18 Ru1 C16 C20 146.2(4) . . . . ?
C14 Ru1 C16 C20 -140.4(4) . . . . ?
C15 Ru1 C16 C20 -110.9(4) . . . . ?
C13 Ru1 C16 C20 -177.1(3) . . . . ?
C17 Ru1 C16 C20 117.1(4) . . . . ?
S1 Ru1 C16 C20 -102.1(3) . . . . ?
Cl1 Ru1 C16 C20 -12.4(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C20 C16 C17 C18 179.9(3) . . . . ?
Ru1 C16 C17 C18 -52.5(3) . . . . ?
C15 C16 C17 Ru1 51.8(3) . . . . ?
C20 C16 C17 Ru1 -127.6(3) . . . . ?
N1 Ru1 C17 C16 143.5(2) . . . . ?
C18 Ru1 C17 C16 -133.2(3) . . . . ?
C14 Ru1 C17 C16 -66.5(2) . . . . ?
C15 Ru1 C17 C16 -29.7(2) . . . . ?
C13 Ru1 C17 C16 -104.1(2) . . . . ?
S1 Ru1 C17 C16 -125.9(2) . . . . ?
Cl1 Ru1 C17 C16 56.4(2) . . . . ?
N1 Ru1 C17 C18 -83.4(2) . . . . ?
C14 Ru1 C17 C18 66.7(2) . . . . ?
C15 Ru1 C17 C18 103.5(2) . . . . ?
C13 Ru1 C17 C18 29.0(2) . . . . ?
C16 Ru1 C17 C18 133.2(3) . . . . ?
S1 Ru1 C17 C18 7.2(4) . . . . ?
Cl1 Ru1 C17 C18 -170.41(17) . . . . ?
C14 C13 C18 C17 1.7(5) . . . . ?
C19 C13 C18 C17 -179.4(3) . . . . ?
Ru1 C13 C18 C17 56.0(3) . . . . ?
C14 C13 C18 Ru1 -54.3(3) . . . . ?
C19 C13 C18 Ru1 124.5(3) . . . . ?
C16 C17 C18 C13 -1.8(5) . . . . ?
Ru1 C17 C18 C13 -56.0(3) . . . . ?
C16 C17 C18 Ru1 54.2(3) . . . . ?
N1 Ru1 C18 C13 -126.7(2) . . . . ?
C14 Ru1 C18 C13 30.6(2) . . . . ?
C15 Ru1 C18 C13 67.0(2) . . . . ?
C17 Ru1 C18 C13 132.1(3) . . . . ?
C16 Ru1 C18 C13 104.3(2) . . . . ?
S1 Ru1 C18 C13 -44.7(2) . . . . ?
Cl1 Ru1 C18 C13 149.68(18) . . . . ?
N1 Ru1 C18 C17 101.1(2) . . . . ?
C14 Ru1 C18 C17 -101.6(2) . . . . ?
C15 Ru1 C18 C17 -65.1(2) . . . . ?
C13 Ru1 C18 C17 -132.1(3) . . . . ?
C16 Ru1 C18 C17 -27.84(19) . . . . ?
S1 Ru1 C18 C17 -176.89(16) . . . . ?
Cl1 Ru1 C18 C17 17.5(3) . . . . ?
C17 C16 C20 C22 24.6(5) . . . . ?
C15 C16 C20 C22 -154.9(3) . . . . ?
Ru1 C16 C20 C22 -68.0(5) . . . . ?
C17 C16 C20 C21 -100.1(4) . . . . ?
C15 C16 C20 C21 80.5(4) . . . . ?
Ru1 C16 C20 C21 167.3(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        30.18
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.109